For BMRB entry 18462: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 4.989 -0.174 RESID 473 (N): CA 52.204 52.204 52.507 -0.303 RESID 473 (N): CB 38.371 38.371 41.455 -3.084 RESID 474 (K): N 122.150 122.150 122.284 -0.134 RESID 474 (K): HA 4.375 4.375 4.487 -0.112 RESID 474 (K): C 174.965 174.965 176.071 -1.106 RESID 474 (K): CA 55.944 55.944 56.305 -0.361 RESID 474 (K): CB 32.405 32.405 32.753 -0.348 RESID 474 (K): H 8.586 8.586 8.406 0.180 RESID 475 (R): N 122.278 122.278 126.023 -3.745 RESID 475 (R): HA 4.374 4.374 4.261 0.113 RESID 475 (R): C 176.695 176.695 175.622 1.073 RESID 475 (R): CA 55.944 55.944 56.676 -0.732 RESID 475 (R): CB 30.164 30.164 30.889 -0.725 RESID 475 (R): H 8.662 8.662 8.561 0.101 RESID 476 (M): N 122.046 122.046 121.846 0.200 RESID 476 (M): HA 4.496 4.496 4.655 -0.159 RESID 476 (M): C 176.359 176.359 176.304 0.055 RESID 476 (M): CA 54.537 54.537 54.447 0.090 RESID 476 (M): CB 32.509 32.509 35.011 -2.502 RESID 476 (M): H 8.490 8.490 8.250 0.240 RESID 477 (K): N 123.768 123.768 124.945 -1.177 RESID 477 (K): HA 4.384 4.384 4.641 -0.257 RESID 477 (K): C 176.015 176.015 175.375 0.640 RESID 477 (K): CA 55.834 55.834 55.941 -0.106 RESID 477 (K): CB 32.107 32.107 31.019 1.088 RESID 477 (K): H 8.472 8.472 8.574 -0.102 RESID 478 (V): N 122.460 122.460 117.508 4.952 RESID 478 (V): HA 4.054 4.054 4.420 -0.366 RESID 478 (V): C 176.320 176.320 174.638 1.682 RESID 478 (V): CA 61.337 61.337 60.640 0.697 RESID 478 (V): CB 32.275 32.275 34.638 -2.362 RESID 478 (V): H 8.230 8.230 7.804 0.426 RESID 479 (K): N 126.119 126.119 123.298 2.821 RESID 479 (K): HA 4.365 4.365 4.091 0.274 RESID 479 (K): C 175.605 175.605 175.516 0.089 RESID 479 (K): CA 55.006 55.006 55.592 -0.586 RESID 479 (K): CB 32.098 32.098 33.010 -0.912 RESID 479 (K): H 8.453 8.453 8.122 0.331 RESID 480 (H): N 121.065 121.065 117.764 3.301 RESID 480 (H): HA 4.713 4.713 4.670 0.043 RESID 480 (H): C 175.937 175.937 174.305 1.632 RESID 480 (H): CA 54.537 54.537 54.463 0.074 RESID 480 (H): CB 30.047 30.047 31.982 -1.935 RESID 480 (H): H 8.559 8.559 7.858 0.701 RESID 481 (D): HA 4.392 4.392 4.501 -0.109 RESID 481 (D): C 174.413 174.413 175.779 -1.366 RESID 481 (D): CA 52.907 52.907 53.410 -0.503 RESID 481 (D): CB 39.543 39.543 38.759 0.784 RESID 482 (D): N 118.362 118.362 118.033 0.329 RESID 482 (D): HA 4.710 4.710 4.511 0.199 RESID 482 (D): C 175.104 175.104 175.322 -0.218 RESID 482 (D): CA 53.376 53.376 53.955 -0.579 RESID 482 (D): CB 39.308 39.308 40.985 -1.677 RESID 482 (D): H 8.216 8.216 8.033 0.183 RESID 483 (H): N 113.578 113.578 113.606 -0.028 RESID 483 (H): HA 5.886 5.886 5.230 0.656 RESID 483 (H): C 175.274 175.274 172.756 2.518 RESID 483 (H): CA 55.241 55.241 55.411 -0.170 RESID 483 (H): CB 32.040 32.040 31.230 0.810 RESID 483 (H): H 7.692 7.692 7.186 0.506 RESID 484 (Y): N 116.271 116.271 114.773 1.498 RESID 484 (Y): HA 5.003 5.003 4.924 0.079 RESID 484 (Y): C 180.038 180.038 173.872 6.166 RESID 484 (Y): CA 55.241 55.241 55.961 -0.720 RESID 484 (Y): CB 39.777 39.777 40.640 -0.863 RESID 484 (Y): H 8.493 8.493 8.691 -0.198 RESID 485 (E): N 120.840 120.840 121.311 -0.471 RESID 485 (E): HA 5.301 5.301 5.327 -0.026 RESID 485 (E): C 174.101 174.101 175.724 -1.623 RESID 485 (E): CA 54.772 54.772 55.383 -0.611 RESID 485 (E): CB 31.337 31.337 31.850 -0.513 RESID 485 (E): H 8.873 8.873 8.685 0.188 RESID 486 (L): N 125.807 125.807 125.901 -0.094 RESID 486 (L): HA 4.762 4.762 4.803 -0.041 RESID 486 (L): C 175.613 175.613 174.885 0.728 RESID 486 (L): CA 53.645 53.645 54.483 -0.839 RESID 486 (L): CB 45.873 45.873 45.140 0.733 RESID 486 (L): H 8.957 8.957 8.942 0.015 RESID 487 (I): N 125.332 125.332 127.873 -2.541 RESID 487 (I): HA 5.007 5.007 4.468 0.539 RESID 487 (I): C 174.543 174.543 175.388 -0.845 RESID 487 (I): CA 59.695 59.695 61.321 -1.626 RESID 487 (I): CB 37.433 37.433 38.243 -0.811 RESID 487 (I): H 8.549 8.549 8.424 0.125 RESID 488 (V): N 129.307 129.307 128.507 0.800 RESID 488 (V): HA 4.304 4.304 4.135 0.169 RESID 488 (V): C 176.678 176.678 175.160 1.518 RESID 488 (V): CA 60.868 60.868 60.452 0.416 RESID 488 (V): CB 33.681 33.681 33.919 -0.238 RESID 488 (V): H 9.456 9.456 8.586 0.870 RESID 489 (D): N 128.884 128.884 128.003 0.881 RESID 489 (D): HA 4.301 4.301 4.233 0.068 RESID 489 (D): C 176.084 176.084 176.825 -0.741 RESID 489 (D): CA 54.537 54.537 54.827 -0.290 RESID 489 (D): CB 39.074 39.074 40.330 -1.256 RESID 489 (D): H 9.144 9.144 9.004 0.140 RESID 490 (G): N 102.410 102.410 103.056 -0.646 RESID 490 (G): C 175.998 175.998 174.322 1.676 RESID 490 (G): CA 44.818 44.818 45.139 -0.321 RESID 490 (G): H 8.210 8.210 8.112 0.098 RESID 491 (R): N 122.605 122.605 122.233 0.372 RESID 491 (R): HA 4.597 4.597 4.342 0.255 RESID 491 (R): C 173.256 173.256 175.531 -2.275 RESID 491 (R): CA 53.610 53.610 55.437 -1.827 RESID 491 (R): CB 32.040 32.040 31.086 0.954 RESID 491 (R): H 7.938 7.938 7.688 0.250 RESID 492 (V): N 123.769 123.769 124.880 -1.111 RESID 492 (V): HA 4.128 4.128 3.714 0.414 RESID 492 (V): C 173.470 173.470 175.148 -1.678 RESID 492 (V): CA 62.210 62.210 62.682 -0.472 RESID 492 (V): CB 32.040 32.040 31.765 0.275 RESID 492 (V): H 8.157 8.157 8.475 -0.318 RESID 493 (Y): N 124.842 124.842 126.357 -1.515 RESID 493 (Y): HA 4.632 4.632 4.663 -0.031 RESID 493 (Y): C 174.288 174.288 175.149 -0.861 RESID 493 (Y): CA 56.308 56.308 53.806 2.502 RESID 493 (Y): CB 40.481 40.481 40.230 0.251 RESID 493 (Y): H 8.981 8.981 8.466 0.515 RESID 494 (Y): N 120.511 120.511 118.505 2.006 RESID 494 (Y): HA 4.763 4.763 5.238 -0.475 RESID 494 (Y): C 173.811 173.811 175.325 -1.514 RESID 494 (Y): CA 56.764 56.764 56.573 0.191 RESID 494 (Y): CB 38.722 38.722 40.199 -1.477 RESID 494 (Y): H 9.235 9.235 9.094 0.141 RESID 495 (I): N 124.930 124.930 122.053 2.877 RESID 495 (I): HA 4.780 4.780 4.894 -0.114 RESID 495 (I): C 174.764 174.764 175.292 -0.528 RESID 495 (I): CA 57.714 57.714 59.065 -1.351 RESID 495 (I): CB 36.729 36.729 41.059 -4.330 RESID 495 (I): H 9.136 9.136 9.219 -0.083 RESID 496 (C): N 127.535 127.535 127.246 0.289 RESID 496 (C): HA 4.745 4.745 4.723 0.022 RESID 496 (C): C 176.128 176.128 176.813 -0.685 RESID 496 (C): CA 60.574 60.574 58.976 1.598 RESID 496 (C): CB 29.227 29.227 28.208 1.019 RESID 496 (C): H 9.016 9.016 8.526 0.490 RESID 497 (I): N 129.645 129.645 126.236 3.409 RESID 497 (I): HA 4.176 4.176 4.233 -0.057 RESID 497 (I): C 177.925 177.925 176.858 1.067 RESID 497 (I): CA 63.447 63.447 64.532 -1.085 RESID 497 (I): CB 39.543 39.543 37.819 1.724 RESID 497 (I): H 8.295 8.295 8.525 -0.230 RESID 498 (V): N 123.791 123.791 121.817 1.974 RESID 498 (V): HA 3.939 3.939 3.768 0.171 RESID 498 (V): C 176.127 176.127 177.416 -1.289 RESID 498 (V): CA 64.619 64.619 65.519 -0.900 RESID 498 (V): CB 32.275 32.275 31.344 0.931 RESID 498 (V): H 8.993 8.993 8.316 0.677 RESID 499 (C): N 117.267 117.267 111.707 5.560 RESID 499 (C): HA 5.157 5.157 4.850 0.307 RESID 499 (C): C 177.106 177.106 174.961 2.145 RESID 499 (C): CA 57.820 57.820 57.361 0.459 RESID 499 (C): CB 31.571 31.571 29.509 2.062 RESID 499 (C): H 8.307 8.307 8.001 0.306 RESID 500 (K): N 117.950 117.950 118.788 -0.838 RESID 500 (K): HA 4.306 4.306 4.072 0.234 RESID 500 (K): C 175.869 175.869 175.536 0.333 RESID 500 (K): CA 57.585 57.585 57.271 0.314 RESID 500 (K): CB 28.289 28.289 29.719 -1.430 RESID 500 (K): H 8.169 8.169 8.162 0.007 RESID 501 (R): N 121.270 121.270 119.757 1.513 RESID 501 (R): HA 4.090 4.090 4.173 -0.083 RESID 501 (R): C 175.587 175.587 175.805 -0.218 RESID 501 (R): CA 58.289 58.289 56.054 2.235 RESID 501 (R): CB 29.694 29.694 31.089 -1.395 RESID 501 (R): H 8.071 8.071 7.692 0.379 RESID 502 (S): N 112.997 112.997 117.586 -4.589 RESID 502 (S): HA 5.003 5.003 4.790 0.213 RESID 502 (S): C 174.417 174.417 173.288 1.129 RESID 502 (S): CA 55.475 55.475 57.288 -1.812 RESID 502 (S): CB 65.088 65.088 64.448 0.640 RESID 502 (S): H 7.553 7.553 8.204 -0.651 RESID 503 (Y): N 121.115 121.115 122.258 -1.143 RESID 503 (Y): HA 4.996 4.996 4.671 0.325 RESID 503 (Y): C 173.707 173.707 175.305 -1.598 RESID 503 (Y): CA 57.585 57.585 58.142 -0.557 RESID 503 (Y): CB 42.244 42.244 42.047 0.197 RESID 503 (Y): H 8.958 8.958 8.689 0.269 RESID 504 (V): N 119.390 119.390 120.964 -1.574 RESID 504 (V): HA 4.376 4.376 4.031 0.345 RESID 504 (V): C 176.390 176.390 175.754 0.636 RESID 504 (V): CA 62.275 62.275 64.011 -1.736 RESID 504 (V): CB 33.025 33.025 32.435 0.590 RESID 504 (V): H 9.988 9.988 8.634 1.354 RESID 505 (C): N 113.800 113.800 116.326 -2.526 RESID 505 (C): HA 4.998 4.998 4.795 0.203 RESID 505 (C): C 176.603 176.603 175.128 1.475 RESID 505 (C): CA 56.647 56.647 57.817 -1.170 RESID 505 (C): CB 38.406 38.406 31.307 7.099 RESID 505 (C): H 7.518 7.518 7.768 -0.250 RESID 506 (L): N 129.535 129.535 124.718 4.817 RESID 506 (L): HA 3.325 3.325 3.554 -0.229 RESID 506 (L): C 174.727 174.727 178.078 -3.351 RESID 506 (L): CA 56.647 56.647 58.213 -1.566 RESID 506 (L): CB 39.308 39.308 41.231 -1.923 RESID 506 (L): H 8.602 8.602 8.742 -0.140 RESID 507 (T): N 108.833 108.833 110.683 -1.850 RESID 507 (T): HA 3.820 3.820 3.838 -0.018 RESID 507 (T): C 178.905 178.905 176.982 1.923 RESID 507 (T): CA 64.150 64.150 65.729 -1.579 RESID 507 (T): CB 66.260 66.260 68.191 -1.931 RESID 507 (T): H 8.087 8.087 7.982 0.105 RESID 508 (S): N 119.009 119.009 117.502 1.507 RESID 508 (S): HA 4.123 4.123 4.076 0.047 RESID 508 (S): C 178.467 178.467 176.157 2.310 RESID 508 (S): CA 59.461 59.461 61.091 -1.630 RESID 508 (S): CB 62.978 62.978 62.911 0.067 RESID 508 (S): H 7.230 7.230 7.513 -0.283 RESID 509 (L): N 127.365 127.365 123.114 4.251 RESID 509 (L): HA 3.216 3.216 3.386 -0.170 RESID 509 (L): C 176.740 176.740 177.831 -1.091 RESID 509 (L): CA 57.351 57.351 57.855 -0.504 RESID 509 (L): CB 39.074 39.074 41.782 -2.708 RESID 509 (L): H 7.114 7.114 7.529 -0.415 RESID 510 (R): N 119.955 119.955 118.555 1.400 RESID 510 (R): HA 3.843 3.843 3.919 -0.076 RESID 510 (R): C 178.472 178.472 178.789 -0.317 RESID 510 (R): CA 61.766 61.766 57.929 3.837 RESID 510 (R): CB 28.992 28.992 28.844 0.148 RESID 510 (R): H 8.100 8.100 8.520 -0.420 RESID 511 (R): N 120.947 120.947 118.601 2.346 RESID 511 (R): HA 4.078 4.078 3.929 0.149 RESID 511 (R): C 178.262 178.262 178.404 -0.142 RESID 511 (R): CA 59.054 59.054 59.041 0.013 RESID 511 (R): CB 29.695 29.695 29.986 -0.291 RESID 511 (R): H 7.802 7.802 7.754 0.048 RESID 512 (H): N 116.820 116.820 118.656 -1.836 RESID 512 (H): HA 4.219 4.219 4.253 -0.034 RESID 512 (H): C 178.069 178.069 177.157 0.912 RESID 512 (H): CA 57.507 57.507 58.736 -1.228 RESID 512 (H): CB 27.390 27.390 29.848 -2.458 RESID 512 (H): H 7.809 7.809 7.671 0.138 RESID 513 (F): N 118.415 118.415 120.923 -2.508 RESID 513 (F): HA 3.620 3.620 3.945 -0.325 RESID 513 (F): C 176.026 176.026 176.530 -0.504 RESID 513 (F): CA 61.102 61.102 61.084 0.018 RESID 513 (F): CB 38.996 38.996 38.893 0.103 RESID 513 (F): H 8.898 8.898 8.753 0.145 RESID 514 (N): N 114.080 114.080 118.865 -4.785 RESID 514 (N): HA 4.988 4.988 4.299 0.689 RESID 514 (N): C 176.236 176.236 177.242 -1.006 RESID 514 (N): CA 55.006 55.006 55.664 -0.658 RESID 514 (N): CB 40.129 40.129 38.511 1.619 RESID 514 (N): H 8.678 8.678 7.655 1.023 RESID 515 (I): N 114.035 114.035 118.219 -4.184 RESID 515 (I): HA 2.997 2.997 3.186 -0.189 RESID 515 (I): C 176.292 176.292 175.848 0.444 RESID 515 (I): CA 63.447 63.447 63.524 -0.077 RESID 515 (I): CB 37.198 37.198 37.432 -0.234 RESID 515 (I): H 7.919 7.919 7.754 0.165 RESID 516 (H): N 113.136 113.136 117.219 -4.083 RESID 516 (H): HA 4.767 4.767 4.605 0.162 RESID 516 (H): C 175.870 175.870 177.230 -1.360 RESID 516 (H): CA 54.542 54.542 57.953 -3.412 RESID 516 (H): CB 27.585 27.585 30.240 -2.655 RESID 516 (H): H 7.170 7.170 7.450 -0.280 RESID 517 (S): N 112.852 112.852 114.514 -1.662 RESID 517 (S): HA 4.359 4.359 4.273 0.086 RESID 517 (S): C 177.067 177.067 175.724 1.343 RESID 517 (S): CA 58.758 58.758 60.760 -2.002 RESID 517 (S): CB 63.447 63.447 63.819 -0.372 RESID 517 (S): H 7.886 7.886 7.645 0.241 RESID 518 (W): N 122.824 122.824 118.484 4.340 RESID 518 (W): HA 4.005 4.005 4.388 -0.383 RESID 518 (W): C 175.133 175.133 175.747 -0.614 RESID 518 (W): CA 57.820 57.820 58.528 -0.708 RESID 518 (W): CB 25.710 25.710 26.794 -1.083 RESID 518 (W): H 9.274 9.274 7.686 1.588 RESID 519 (E): N 119.673 119.673 117.424 2.249 RESID 519 (E): HA 4.042 4.042 4.149 -0.107 RESID 519 (E): C 175.353 175.353 176.666 -1.313 RESID 519 (E): CA 58.758 58.758 58.275 0.483 RESID 519 (E): CB 29.695 29.695 30.496 -0.801 RESID 519 (E): H 7.828 7.828 7.746 0.082 RESID 520 (K): N 118.358 118.358 119.178 -0.820 RESID 520 (K): HA 4.544 4.544 4.373 0.171 RESID 520 (K): C 178.036 178.036 174.883 3.153 RESID 520 (K): CA 53.845 53.845 54.907 -1.062 RESID 520 (K): CB 34.385 34.385 33.706 0.679 RESID 520 (K): H 9.085 9.085 8.124 0.961 RESID 521 (K): N 118.859 118.859 123.414 -4.555 RESID 521 (K): HA 4.658 4.658 4.316 0.342 RESID 521 (K): C 175.168 175.168 175.833 -0.665 RESID 521 (K): CA 54.537 54.537 55.894 -1.357 RESID 521 (K): CB 35.323 35.323 33.742 1.581 RESID 521 (K): H 8.238 8.238 8.290 -0.052 RESID 522 (Y): N 117.305 117.305 122.080 -4.775 RESID 522 (Y): HA 5.028 5.028 4.932 0.096 RESID 522 (Y): C 175.016 175.016 173.918 1.098 RESID 522 (Y): CA 54.537 54.537 55.083 -0.546 RESID 522 (Y): CB 37.198 37.198 38.364 -1.166 RESID 522 (Y): H 7.788 7.788 8.633 -0.845 RESID 523 (P): HA 5.026 5.026 4.986 0.040 RESID 523 (P): CA 61.806 61.806 62.331 -0.525 RESID 523 (P): CB 31.839 31.839 32.587 -0.748 RESID 524 (C): N 126.569 126.569 123.103 3.466 RESID 524 (C): HA 4.739 4.739 4.856 -0.117 RESID 524 (C): C 176.841 176.841 175.945 0.896 RESID 524 (C): CA 60.290 60.290 58.311 1.979 RESID 524 (C): CB 29.344 29.344 29.231 0.113 RESID 524 (C): H 9.210 9.210 8.706 0.504 RESID 525 (R): N 130.294 130.294 120.469 9.825 RESID 525 (R): HA 4.285 4.285 4.349 -0.064 RESID 525 (R): C 176.390 176.390 176.926 -0.536 RESID 525 (R): CA 58.043 58.043 57.611 0.431 RESID 525 (R): CB 27.576 27.576 29.555 -1.979 RESID 525 (R): H 9.724 9.724 8.691 1.033 RESID 526 (Y): N 122.622 122.622 117.964 4.658 RESID 526 (Y): HA 4.517 4.517 4.353 0.164 RESID 526 (Y): C 176.659 176.659 175.887 0.772 RESID 526 (Y): CA 58.054 58.054 58.309 -0.255 RESID 526 (Y): CB 37.628 37.628 37.889 -0.261 RESID 526 (Y): H 10.439 10.439 8.100 2.339 RESID 527 (C): N 122.873 122.873 115.106 7.767 RESID 527 (C): HA 5.153 5.153 4.931 0.222 RESID 527 (C): C 175.243 175.243 174.842 0.401 RESID 527 (C): CA 58.148 58.148 55.915 2.233 RESID 527 (C): CB 30.164 30.164 31.387 -1.224 RESID 527 (C): H 8.462 8.462 7.473 0.989 RESID 528 (E): N 115.906 115.906 118.331 -2.425 RESID 528 (E): HA 4.453 4.453 4.241 0.212 RESID 528 (E): C 173.484 173.484 176.559 -3.075 RESID 528 (E): CA 57.390 57.390 56.484 0.906 RESID 528 (E): CB 29.608 29.608 29.164 0.444 RESID 528 (E): H 8.704 8.704 8.589 0.115 RESID 529 (K): N 125.068 125.068 121.980 3.088 RESID 529 (K): HA 4.041 4.041 4.230 -0.189 RESID 529 (K): C 176.881 176.881 174.915 1.966 RESID 529 (K): CA 57.585 57.585 57.022 0.563 RESID 529 (K): CB 33.212 33.212 33.316 -0.104 RESID 529 (K): H 8.696 8.696 7.627 1.069 RESID 530 (V): N 119.525 119.525 122.972 -3.447 RESID 530 (V): HA 4.541 4.541 4.484 0.057 RESID 530 (V): C 175.118 175.118 175.505 -0.387 RESID 530 (V): CA 60.633 60.633 60.960 -0.327 RESID 530 (V): CB 34.150 34.150 34.108 0.042 RESID 530 (V): H 8.054 8.054 8.199 -0.145 RESID 531 (F): N 122.568 122.568 125.881 -3.313 RESID 531 (F): C 174.185 174.185 174.455 -0.270 RESID 531 (F): CA 55.586 55.586 55.213 0.373 RESID 531 (F): CB 41.184 41.184 40.510 0.674 RESID 531 (F): H 8.167 8.167 8.881 -0.714 RESID 532 (P): HA 4.359 4.359 4.016 0.343 RESID 532 (P): CA 62.216 62.216 62.973 -0.757 RESID 532 (P): CB 29.930 29.930 31.919 -1.989 RESID 533 (L): N 122.335 122.335 117.838 4.497 RESID 533 (L): HA 4.086 4.086 4.182 -0.096 RESID 533 (L): C 175.091 175.091 176.696 -1.605 RESID 533 (L): CA 55.006 55.006 52.994 2.012 RESID 533 (L): CB 43.529 43.529 44.503 -0.974 RESID 533 (L): H 6.587 6.587 7.440 -0.853 RESID 534 (A): N 126.722 126.722 126.236 0.486 RESID 534 (A): HA 2.993 2.993 3.318 -0.325 RESID 534 (A): C 175.439 175.439 178.669 -3.230 RESID 534 (A): CA 54.537 54.537 54.999 -0.462 RESID 534 (A): CB 18.452 18.452 17.497 0.955 RESID 534 (A): H 7.698 7.698 7.983 -0.285 RESID 535 (E): N 119.354 119.354 118.040 1.314 RESID 535 (E): HA 4.675 4.675 4.031 0.644 RESID 535 (E): C 180.126 180.126 178.403 1.723 RESID 535 (E): CA 58.526 58.526 59.094 -0.569 RESID 535 (E): H 9.535 9.535 8.691 0.844 RESID 536 (Y): N 114.592 114.592 119.796 -5.204 RESID 536 (Y): HA 4.368 4.368 4.154 0.214 RESID 536 (Y): C 178.004 178.004 178.040 -0.036 RESID 536 (Y): CA 56.179 56.179 58.301 -2.122 RESID 536 (Y): CB 35.556 35.556 37.461 -1.905 RESID 536 (Y): H 6.552 6.552 8.006 -1.454 RESID 537 (R): N 119.820 119.820 119.346 0.474 RESID 537 (R): HA 3.209 3.209 2.995 0.214 RESID 537 (R): C 179.469 179.469 178.367 1.102 RESID 537 (R): CA 59.131 59.131 59.783 -0.652 RESID 537 (R): CB 27.179 27.179 29.996 -2.817 RESID 537 (R): H 7.016 7.016 7.525 -0.509 RESID 538 (T): N 120.080 120.080 116.821 3.259 RESID 538 (T): HA 3.939 3.939 4.009 -0.070 RESID 538 (T): C 177.538 177.538 176.828 0.710 RESID 538 (T): CA 66.026 66.026 66.633 -0.607 RESID 538 (T): CB 66.964 66.964 68.391 -1.427 RESID 538 (T): H 8.410 8.410 8.297 0.113 RESID 539 (K): N 117.252 117.252 119.729 -2.477 RESID 539 (K): HA 4.054 4.054 4.069 -0.015 RESID 539 (K): C 176.139 176.139 179.118 -2.979 RESID 539 (K): CA 57.116 57.116 58.769 -1.653 RESID 539 (K): CB 31.859 31.859 31.938 -0.079 RESID 539 (K): H 8.012 8.012 8.512 -0.500 RESID 540 (H): N 118.983 118.983 119.351 -0.368 RESID 540 (H): HA 4.548 4.548 4.283 0.265 RESID 540 (H): C 179.568 179.568 177.435 2.133 RESID 540 (H): CA 58.758 58.758 59.552 -0.794 RESID 540 (H): CB 28.260 28.260 29.729 -1.469 RESID 540 (H): H 7.536 7.536 7.899 -0.363 RESID 541 (E): N 122.073 122.073 119.783 2.290 RESID 541 (E): HA 4.215 4.215 4.336 -0.121 RESID 541 (E): C 177.829 177.829 178.920 -1.091 RESID 541 (E): CA 61.181 61.181 59.255 1.926 RESID 541 (E): CB 29.712 29.712 29.721 -0.009 RESID 541 (E): H 9.540 9.540 8.477 1.063 RESID 542 (I): N 121.307 121.307 119.920 1.387 RESID 542 (I): HA 4.335 4.335 3.870 0.465 RESID 542 (I): C 179.666 179.666 177.733 1.933 RESID 542 (I): CA 61.806 61.806 65.190 -3.384 RESID 542 (I): CB 36.729 36.729 38.132 -1.403 RESID 542 (I): H 8.275 8.275 8.357 -0.082 RESID 543 (H): N 118.514 118.514 119.187 -0.673 RESID 543 (H): HA 4.257 4.257 4.419 -0.162 RESID 543 (H): C 178.283 178.283 176.979 1.304 RESID 543 (H): CA 58.758 58.758 58.806 -0.048 RESID 543 (H): CB 26.882 26.882 29.698 -2.816 RESID 543 (H): H 7.744 7.744 7.651 0.093 RESID 544 (H): N 115.805 115.805 117.324 -1.519 RESID 544 (H): HA 4.317 4.317 4.415 -0.098 RESID 544 (H): C 178.058 178.058 176.948 1.110 RESID 544 (H): CA 58.054 58.054 58.586 -0.532 RESID 544 (H): CB 36.882 36.882 30.439 6.443 RESID 544 (H): H 7.537 7.537 7.799 -0.262 RESID 545 (T): N 109.469 109.469 110.787 -1.318 RESID 545 (T): HA 4.184 4.184 4.135 0.049 RESID 545 (T): C 177.277 177.277 175.895 1.382 RESID 545 (T): CA 62.509 62.509 63.559 -1.050 RESID 545 (T): CB 68.839 68.839 70.117 -1.278 RESID 545 (T): H 7.991 7.991 8.088 -0.097 RESID 546 (G): N 113.407 113.407 109.977 3.430 RESID 546 (G): C 177.501 177.501 173.707 3.794 RESID 546 (G): CA 44.935 44.935 44.789 0.146 RESID 546 (G): H 8.530 8.530 8.184 0.346 RESID 547 (E): N 123.901 123.901 120.494 3.407 RESID 547 (E): HA 3.913 3.913 4.074 -0.161 RESID 547 (E): C 173.687 173.687 176.435 -2.748 RESID 547 (E): CA 56.413 56.413 56.567 -0.154 RESID 547 (E): CB 29.123 29.123 30.123 -1.000 RESID 547 (E): H 7.301 7.301 7.617 -0.316 RESID 548 (R): N 128.505 128.505 127.435 1.070 RESID 548 (R): HA 4.444 4.444 4.524 -0.080 RESID 548 (R): C 175.180 175.180 176.524 -1.344 RESID 548 (R): CA 55.059 55.059 54.900 0.159 RESID 548 (R): CB 29.227 29.227 28.174 1.053 RESID 548 (R): H 8.752 8.752 8.505 0.247 RESID 549 (R): N 121.815 121.815 120.011 1.804 RESID 549 (R): HA 4.205 4.205 4.153 0.052 RESID 549 (R): C 175.850 175.850 176.531 -0.681 RESID 549 (R): CA 57.350 57.350 59.105 -1.755 RESID 549 (R): CB 32.980 32.980 31.124 1.856 RESID 549 (R): H 9.440 9.440 7.841 1.599 RESID 550 (Y): N 116.087 116.087 118.294 -2.207 RESID 550 (Y): C 176.129 176.129 174.723 1.406 RESID 550 (Y): CA 58.169 58.169 57.365 0.804 RESID 550 (Y): CB 38.994 38.994 38.253 0.741 RESID 550 (Y): H 8.287 8.287 8.064 0.223 RESID 551 (Q): N 125.096 125.096 124.931 0.165 RESID 551 (Q): HA 5.275 5.275 5.183 0.092 RESID 551 (Q): C 175.080 175.080 174.774 0.306 RESID 551 (Q): CA 53.610 53.610 54.238 -0.628 RESID 551 (Q): CB 31.152 31.152 32.413 -1.261 RESID 551 (Q): H 9.656 9.656 9.201 0.455 RESID 552 (C): N 128.697 128.697 125.670 3.027 RESID 552 (C): HA 4.584 4.584 4.867 -0.283 RESID 552 (C): C 175.231 175.231 175.342 -0.111 RESID 552 (C): CA 59.461 59.461 59.931 -0.470 RESID 552 (C): CB 29.695 29.695 28.617 1.078 RESID 552 (C): H 9.427 9.427 9.290 0.137 RESID 553 (L): N 130.168 130.168 125.161 5.007 RESID 553 (L): HA 4.396 4.396 4.518 -0.122 RESID 553 (L): C 177.402 177.402 178.010 -0.608 RESID 553 (L): CA 55.710 55.710 56.107 -0.397 RESID 553 (L): CB 40.246 40.246 42.240 -1.994 RESID 553 (L): H 8.632 8.632 9.025 -0.393 RESID 554 (A): N 125.048 125.048 123.254 1.794 RESID 554 (A): HA 4.295 4.295 4.133 0.162 RESID 554 (A): C 177.657 177.657 178.150 -0.493 RESID 554 (A): CA 53.610 53.610 54.341 -0.731 RESID 554 (A): CB 16.577 16.577 18.837 -2.260 RESID 554 (A): H 8.847 8.847 8.196 0.651 RESID 555 (C): N 113.388 113.388 112.561 0.827 RESID 555 (C): HA 5.299 5.299 5.000 0.299 RESID 555 (C): C 178.854 178.854 175.868 2.986 RESID 555 (C): CA 57.820 57.820 57.229 0.591 RESID 555 (C): CB 31.665 31.665 29.500 2.165 RESID 555 (C): H 8.146 8.146 7.832 0.314 RESID 556 (G): N 114.264 114.264 109.787 4.477 RESID 556 (G): C 176.084 176.084 174.720 1.364 RESID 556 (G): CA 45.639 45.639 45.564 0.075 RESID 556 (G): H 8.104 8.104 8.520 -0.416 RESID 557 (K): N 123.318 123.318 121.172 2.146 RESID 557 (K): HA 4.110 4.110 4.098 0.012 RESID 557 (K): C 174.300 174.300 175.678 -1.378 RESID 557 (K): CA 57.585 57.585 56.770 0.815 RESID 557 (K): CB 33.447 33.447 33.035 0.412 RESID 557 (K): H 8.043 8.043 7.608 0.435 RESID 558 (S): N 115.947 115.947 116.647 -0.700 RESID 558 (S): HA 5.661 5.661 5.162 0.499 RESID 558 (S): C 174.321 174.321 173.298 1.023 RESID 558 (S): CA 56.179 56.179 57.226 -1.047 RESID 558 (S): CB 65.088 65.088 65.117 -0.029 RESID 558 (S): H 7.864 7.864 8.109 -0.245 RESID 559 (F): N 117.815 117.815 120.496 -2.681 RESID 559 (F): HA 4.781 4.781 4.761 0.020 RESID 559 (F): C 173.632 173.632 175.527 -1.895 RESID 559 (F): CA 56.687 56.687 57.037 -0.350 RESID 559 (F): CB 44.232 44.232 42.201 2.031 RESID 559 (F): H 9.488 9.488 9.119 0.369 RESID 560 (I): N 118.092 118.092 119.556 -1.464 RESID 560 (I): HA 4.470 4.470 4.293 0.177 RESID 560 (I): C 175.986 175.986 175.111 0.875 RESID 560 (I): CA 62.040 62.040 62.793 -0.753 RESID 560 (I): CB 39.308 39.308 38.325 0.983 RESID 560 (I): H 9.306 9.306 8.516 0.790 RESID 561 (N): N 114.751 114.751 114.203 0.548 RESID 561 (N): HA 4.683 4.683 4.870 -0.187 RESID 561 (N): C 175.350 175.350 174.321 1.029 RESID 561 (N): CA 50.797 50.797 51.969 -1.172 RESID 561 (N): CB 39.777 39.777 39.628 0.149 RESID 561 (N): H 7.387 7.387 7.614 -0.227 RESID 562 (Y): N 118.833 118.833 121.024 -2.191 RESID 562 (Y): C 172.730 172.730 176.768 -4.038 RESID 562 (Y): CA 59.907 59.907 61.724 -1.817 RESID 562 (Y): CB 38.480 38.480 38.304 0.176 RESID 562 (Y): H 8.243 8.243 8.539 -0.296 RESID 563 (Q): N 119.525 119.525 118.432 1.093 RESID 563 (Q): HA 3.720 3.720 3.977 -0.257 RESID 563 (Q): C 176.326 176.326 178.332 -2.006 RESID 563 (Q): CA 61.102 61.102 59.730 1.371 RESID 563 (Q): CB 25.450 25.450 27.748 -2.298 RESID 563 (Q): H 8.524 8.524 8.392 0.132 RESID 564 (F): N 118.625 118.625 119.556 -0.931 RESID 564 (F): HA 4.427 4.427 4.182 0.245 RESID 564 (F): C 179.429 179.429 177.645 1.784 RESID 564 (F): CA 59.461 59.461 60.976 -1.515 RESID 564 (F): CB 38.488 38.488 38.680 -0.192 RESID 564 (F): H 8.904 8.904 8.946 -0.042 RESID 565 (M): N 120.996 120.996 120.588 0.408 RESID 565 (M): HA 3.720 3.720 3.030 0.690 RESID 565 (M): C 178.642 178.642 177.597 1.045 RESID 565 (M): CA 58.037 58.037 59.265 -1.228 RESID 565 (M): H 7.153 7.153 7.730 -0.577 RESID 566 (S): N 115.706 115.706 114.521 1.185 RESID 566 (S): HA 3.720 3.720 3.823 -0.103 RESID 566 (S): C 176.710 176.710 176.419 0.291 RESID 566 (S): CA 60.633 60.633 61.348 -0.715 RESID 566 (S): CB 62.040 62.040 62.836 -0.796 RESID 566 (S): H 8.918 8.918 8.223 0.695 RESID 567 (S): N 114.335 114.335 117.310 -2.975 RESID 567 (S): HA 4.212 4.212 4.010 0.202 RESID 567 (S): C 176.849 176.849 176.402 0.447 RESID 567 (S): CA 60.868 60.868 61.439 -0.571 RESID 567 (S): CB 61.806 61.806 63.141 -1.335 RESID 567 (S): H 7.933 7.933 7.700 0.233 RESID 568 (H): N 120.659 120.659 122.122 -1.463 RESID 568 (H): HA 4.327 4.327 4.312 0.015 RESID 568 (H): C 177.652 177.652 177.622 0.030 RESID 568 (H): CA 58.992 58.992 59.085 -0.093 RESID 568 (H): CB 27.234 27.234 29.315 -2.081 RESID 568 (H): H 7.594 7.594 8.094 -0.500 RESID 569 (I): N 120.858 120.858 119.568 1.290 RESID 569 (I): HA 3.562 3.562 3.476 0.086 RESID 569 (I): C 175.925 175.925 178.200 -2.275 RESID 569 (I): CA 66.729 66.729 65.112 1.617 RESID 569 (I): CB 37.198 37.198 37.647 -0.449 RESID 569 (I): H 8.640 8.640 8.188 0.452 RESID 570 (K): N 118.876 118.876 120.082 -1.206 RESID 570 (K): HA 4.329 4.329 4.174 0.155 RESID 570 (K): C 178.927 178.927 179.261 -0.334 RESID 570 (K): CA 59.461 59.461 59.527 -0.066 RESID 570 (K): CB 32.743 32.743 32.691 0.052 RESID 570 (K): H 8.463 8.463 8.059 0.404 RESID 571 (S): N 112.612 112.612 113.886 -1.274 RESID 571 (S): HA 4.323 4.323 4.240 0.083 RESID 571 (S): C 179.258 179.258 176.021 3.237 RESID 571 (S): CA 59.930 59.930 61.182 -1.252 RESID 571 (S): CB 62.978 62.978 63.278 -0.299 RESID 571 (S): H 7.997 7.997 8.108 -0.111 RESID 572 (V): N 120.208 120.208 120.418 -0.210 RESID 572 (V): HA 3.789 3.789 3.825 -0.036 RESID 572 (V): C 176.245 176.245 177.083 -0.838 RESID 572 (V): CA 63.916 63.916 64.012 -0.096 RESID 572 (V): CB 31.337 31.337 31.890 -0.553 RESID 572 (V): H 8.615 8.615 8.042 0.573 RESID 573 (H): N 113.735 113.735 115.491 -1.756 RESID 573 (H): HA 5.102 5.102 4.710 0.392 RESID 573 (H): C 177.042 177.042 175.311 1.731 RESID 573 (H): CA 53.376 53.376 55.620 -2.244 RESID 573 (H): CB 28.210 28.210 30.805 -2.595 RESID 573 (H): H 7.067 7.067 7.462 -0.395 RESID 574 (S): N 112.537 112.537 113.219 -0.682 RESID 574 (S): HA 4.421 4.421 4.291 0.130 RESID 574 (S): C 174.525 174.525 173.807 0.718 RESID 574 (S): CA 58.054 58.054 59.780 -1.726 RESID 574 (S): CB 61.102 61.102 61.680 -0.578 RESID 574 (S): H 7.325 7.325 8.044 -0.719 RESID 575 (Q): N 117.032 117.032 117.908 -0.876 RESID 575 (Q): HA 4.659 4.659 4.608 0.051 RESID 575 (Q): C 173.993 173.993 173.667 0.326 RESID 575 (Q): CA 53.376 53.376 54.017 -0.642 RESID 575 (Q): CB 32.743 32.743 32.682 0.061 RESID 575 (Q): H 7.480 7.480 7.316 0.164 RESID 576 (D): N 118.953 118.953 120.469 -1.516 RESID 576 (D): HA 4.992 4.992 5.012 -0.020 RESID 576 (D): C 173.387 173.387 176.373 -2.986 RESID 576 (D): CA 50.094 50.094 49.880 0.214 RESID 576 (D): CB 41.301 41.301 42.041 -0.740 RESID 576 (D): H 8.173 8.173 8.651 -0.478 RESID 577 (P): HA 4.629 4.629 4.461 0.168 RESID 577 (P): CA 63.212 63.212 64.340 -1.128 RESID 577 (P): CB 31.806 31.806 32.165 -0.359 RESID 578 (S): N 114.986 114.986 113.272 1.714 RESID 578 (S): HA 4.820 4.820 4.538 0.282 RESID 578 (S): C 176.301 176.301 175.538 0.763 RESID 578 (S): CA 58.054 58.054 58.106 -0.052 RESID 578 (S): CB 63.447 63.447 63.339 0.108 RESID 578 (S): H 8.387 8.387 8.392 -0.005 RESID 579 (G): N 111.279 111.279 109.607 1.672 RESID 579 (G): C 175.262 175.262 174.184 1.078 RESID 579 (G): CA 44.935 44.935 44.565 0.370 RESID 579 (G): H 8.554 8.554 7.587 0.967 RESID 580 (D): N 121.402 121.402 119.904 1.498 RESID 580 (D): HA 4.700 4.700 4.792 -0.092 RESID 580 (D): C 174.329 174.329 176.054 -1.725 RESID 580 (D): CA 53.845 53.845 53.915 -0.070 RESID 580 (D): CB 40.012 40.012 41.152 -1.140 RESID 580 (D): H 8.386 8.386 8.493 -0.107 RESID 581 (S): N 115.668 115.668 115.929 -0.261 RESID 581 (S): HA 4.421 4.421 4.566 -0.145 RESID 581 (S): C 176.108 176.108 173.742 2.366 RESID 581 (S): CA 58.054 58.054 58.765 -0.711 RESID 581 (S): CB 63.212 63.212 64.839 -1.627 RESID 581 (S): H 8.015 8.015 8.349 -0.334 RESID 582 (K): N 120.544 120.544 119.419 1.125 RESID 582 (K): HA 4.329 4.329 4.075 0.254 RESID 582 (K): C 174.302 174.302 175.398 -1.096 RESID 582 (K): CA 55.944 55.944 56.828 -0.883 RESID 582 (K): CB 30.868 30.868 31.105 -0.237 RESID 582 (K): H 8.453 8.453 8.308 0.145 RESID 583 (L): N 119.514 119.514 118.410 1.104 RESID 583 (L): HA 4.458 4.458 4.404 0.054 RESID 583 (L): C 176.924 176.924 175.084 1.840 RESID 583 (L): CA 54.303 54.303 54.708 -0.405 RESID 583 (L): CB 43.060 43.060 41.918 1.142 RESID 583 (L): H 8.391 8.391 8.024 0.367 RESID 584 (Y): N 115.291 115.291 115.386 -0.095 RESID 584 (Y): HA 5.714 5.714 5.522 0.192 RESID 584 (Y): C 175.675 175.675 173.616 2.059 RESID 584 (Y): CA 54.303 54.303 55.201 -0.898 RESID 584 (Y): CB 42.420 42.420 42.145 0.275 RESID 584 (Y): H 7.625 7.625 7.221 0.404 RESID 585 (R): N 120.321 120.321 121.670 -1.349 RESID 585 (R): HA 4.407 4.407 4.643 -0.236 RESID 585 (R): C 172.342 172.342 174.004 -1.662 RESID 585 (R): CA 53.376 53.376 54.413 -1.037 RESID 585 (R): CB 33.916 33.916 34.663 -0.747 RESID 585 (R): H 9.141 9.141 9.100 0.041 RESID 586 (L): N 129.013 129.013 127.420 1.593 RESID 586 (L): HA 4.768 4.768 4.821 -0.053 RESID 586 (L): C 173.449 173.449 175.414 -1.965 RESID 586 (L): CA 52.438 52.438 53.778 -1.340 RESID 586 (L): CB 41.653 41.653 43.592 -1.939 RESID 586 (L): H 8.581 8.581 8.684 -0.103 RESID 587 (H): N 127.447 127.447 126.009 1.438 RESID 587 (H): HA 4.650 4.650 5.036 -0.386 RESID 587 (H): C 175.512 175.512 173.530 1.982 RESID 587 (H): CA 55.544 55.544 53.731 1.813 RESID 587 (H): CB 29.930 29.930 31.091 -1.161 RESID 587 (H): H 9.132 9.132 8.795 0.337 RESID 588 (P): HA 4.441 4.441 4.344 0.097 RESID 588 (P): CA 62.509 62.509 63.207 -0.698 RESID 588 (P): CB 31.688 31.688 32.551 -0.863 RESID 589 (C): N 124.057 124.057 121.333 2.724 RESID 589 (C): HA 4.275 4.275 4.487 -0.212 RESID 589 (C): C 174.401 174.401 174.816 -0.415 RESID 589 (C): CA 58.289 58.289 57.938 0.351 RESID 589 (C): CB 26.413 26.413 28.860 -2.447 RESID 589 (C): H 9.475 9.475 8.319 1.156 RESID 590 (R): N 130.942 130.942 126.953 3.989 RESID 590 (R): HA 4.689 4.689 4.568 0.121 RESID 590 (R): C 175.091 175.091 177.196 -2.105 RESID 590 (R): CA 55.241 55.241 56.233 -0.992 RESID 590 (R): CB 30.633 30.633 31.075 -0.442 RESID 590 (R): H 7.227 7.227 9.067 -1.840 RESID 591 (S): N 117.243 117.243 116.926 0.317 RESID 591 (S): HA 4.342 4.342 4.283 0.059 RESID 591 (S): C 178.367 178.367 174.770 3.597 RESID 591 (S): CA 59.695 59.695 61.206 -1.510 RESID 591 (S): CB 61.923 61.923 63.813 -1.891 RESID 591 (S): H 9.571 9.571 8.820 0.751 RESID 592 (L): N 121.308 121.308 116.808 4.500 RESID 592 (L): HA 4.778 4.778 4.728 0.050 RESID 592 (L): C 173.260 173.260 174.905 -1.645 RESID 592 (L): CA 52.846 52.846 53.602 -0.756 RESID 592 (L): CB 45.404 45.404 43.809 1.595 RESID 592 (L): H 7.369 7.369 7.278 0.091 RESID 593 (Q): N 122.109 122.109 119.899 2.210 RESID 593 (Q): HA 4.564 4.564 4.532 0.032 RESID 593 (Q): C 175.827 175.827 175.398 0.429 RESID 593 (Q): CA 54.303 54.303 55.586 -1.283 RESID 593 (Q): CB 26.882 26.882 28.729 -1.847 RESID 593 (Q): H 8.599 8.599 8.355 0.244 RESID 594 (I): N 118.085 118.085 118.819 -0.734 RESID 594 (I): HA 4.755 4.755 4.513 0.242 RESID 594 (I): C 175.093 175.093 174.576 0.517 RESID 594 (I): CA 58.831 58.831 59.341 -0.510 RESID 594 (I): CB 42.591 42.591 41.276 1.315 RESID 594 (I): H 7.635 7.635 8.129 -0.494 RESID 595 (R): N 123.800 123.800 121.261 2.539 RESID 595 (R): HA 4.038 4.038 4.293 -0.255 RESID 595 (R): C 175.440 175.440 175.742 -0.302 RESID 595 (R): CA 56.386 56.386 55.859 0.527 RESID 595 (R): CB 30.516 30.516 30.512 0.004 RESID 595 (R): H 9.075 9.075 8.220 0.855 RESID 596 (Q): N 124.290 124.290 123.100 1.190 RESID 596 (Q): HA 4.420 4.420 4.336 0.084 RESID 596 (Q): C 174.630 174.630 174.948 -0.318 RESID 596 (Q): CA 52.907 52.907 54.404 -1.497 RESID 596 (Q): CB 30.164 30.164 28.937 1.227 RESID 596 (Q): H 8.495 8.495 8.413 0.082 RESID 597 (Y): N 121.829 121.829 122.119 -0.290 RESID 597 (Y): HA 4.767 4.767 4.193 0.574 RESID 597 (Y): C 175.453 175.453 176.989 -1.536 RESID 597 (Y): CA 57.467 57.467 58.090 -0.623 RESID 597 (Y): CB 38.839 38.839 38.572 0.267 RESID 597 (Y): H 7.966 7.966 8.208 -0.242 RESID 598 (A): N 129.272 129.272 125.609 3.663 RESID 598 (A): HA 4.191 4.191 4.089 0.102 RESID 598 (A): C 177.425 177.425 177.843 -0.418 RESID 598 (A): CA 54.040 54.040 54.438 -0.398 RESID 598 (A): CB 17.749 17.749 18.338 -0.589 RESID 598 (A): H 9.540 9.540 8.930 0.610 RESID 599 (Y): N 115.845 115.845 112.235 3.610 RESID 599 (Y): HA 4.560 4.560 4.510 0.050 RESID 599 (Y): C 173.276 173.276 175.713 -2.437 RESID 599 (Y): CA 58.172 58.172 58.027 0.145 RESID 599 (Y): CB 36.432 36.432 37.929 -1.497 RESID 599 (Y): H 8.496 8.496 7.784 0.712 RESID 600 (L): N 120.764 120.764 118.663 2.101 RESID 600 (L): HA 4.260 4.260 4.238 0.022 RESID 600 (L): C 176.164 176.164 178.657 -2.493 RESID 600 (L): CA 54.303 54.303 55.140 -0.837 RESID 600 (L): CB 41.419 41.419 41.222 0.197 RESID 600 (L): H 7.299 7.299 7.433 -0.134 RESID 601 (S): N 114.419 114.419 115.262 -0.843 RESID 601 (S): HA 4.418 4.418 4.204 0.214 RESID 601 (S): C 177.754 177.754 175.194 2.560 RESID 601 (S): CA 58.054 58.054 60.957 -2.903 RESID 601 (S): CB 63.212 63.212 63.585 -0.373 RESID 601 (S): H 7.896 7.896 7.639 0.257 RESID 602 (D): N 122.293 122.293 118.754 3.539 RESID 602 (D): HA 4.651 4.651 4.848 -0.197 RESID 602 (D): C 174.087 174.087 174.703 -0.616 RESID 602 (D): CA 53.845 53.845 54.234 -0.389 RESID 602 (D): CB 40.481 40.481 42.390 -1.909 RESID 602 (D): H 8.257 8.257 7.814 0.443 RESID 603 (R): N 121.398 121.398 124.002 -2.604 RESID 603 (R): HA 4.454 4.454 4.801 -0.347 RESID 603 (R): C 176.111 176.111 174.841 1.270 RESID 603 (R): CA 55.241 55.241 55.886 -0.645 RESID 603 (R): CB 30.164 30.164 32.047 -1.883 RESID 603 (R): H 8.234 8.234 8.353 -0.119 N HA C CA CB H RESID 474 (K): -0.134 -0.112 -1.106 -0.361 -0.348 0.180 RESID 475 (R): -3.745 0.113 1.073 -0.732 -0.725 0.101 RESID 476 (M): 0.200 -0.159 0.055 0.090 -2.502 0.240 RESID 477 (K): -1.177 -0.257 0.640 -0.106 1.088 -0.102 RESID 478 (V): 4.952 -0.366 1.682 0.697 -2.362 0.426 RESID 479 (K): 2.821 0.274 0.089 -0.586 -0.912 0.331 RESID 480 (H): 3.301 0.043 1.632 0.074 -1.935 0.701 RESID 481 (D): ----- -0.109 -1.366 -0.503 0.784 ----- RESID 482 (D): 0.329 0.199 -0.218 -0.579 -1.677 0.183 RESID 483 (H): -0.028 0.656 2.518 -0.170 0.810 0.506 RESID 484 (Y): 1.498 0.079 6.166 -0.720 -0.863 -0.198 RESID 485 (E): -0.471 -0.026 -1.623 -0.611 -0.513 0.188 RESID 486 (L): -0.094 -0.041 0.728 -0.839 0.733 0.015 RESID 487 (I): -2.541 0.539 -0.845 -1.626 -0.811 0.125 RESID 488 (V): 0.800 0.169 1.518 0.416 -0.238 0.870 RESID 489 (D): 0.881 0.068 -0.741 -0.290 -1.256 0.140 RESID 490 (G): -0.646 ----- 1.676 -0.321 ----- 0.098 RESID 491 (R): 0.372 0.255 -2.275 -1.827 0.954 0.250 RESID 492 (V): -1.111 0.414 -1.678 -0.472 0.275 -0.318 RESID 493 (Y): -1.515 -0.031 -0.861 2.502 0.251 0.515 RESID 494 (Y): 2.006 -0.475 -1.514 0.191 -1.477 0.141 RESID 495 (I): 2.877 -0.114 -0.528 -1.351 -4.330 -0.083 RESID 496 (C): 0.289 0.022 -0.685 1.598 1.019 0.490 RESID 497 (I): 3.409 -0.057 1.067 -1.085 1.724 -0.230 RESID 498 (V): 1.974 0.171 -1.289 -0.900 0.931 0.677 RESID 499 (C): 5.560 0.307 2.145 0.459 2.062 0.306 RESID 500 (K): -0.838 0.234 0.333 0.314 -1.430 0.007 RESID 501 (R): 1.513 -0.083 -0.218 2.235 -1.395 0.379 RESID 502 (S): -4.589 0.213 1.129 -1.812 0.640 -0.651 RESID 503 (Y): -1.143 0.325 -1.598 -0.557 0.197 0.269 RESID 504 (V): -1.574 0.345 0.636 -1.736 0.590 1.354 RESID 505 (C): -2.526 0.203 1.475 -1.170 7.099 -0.250 RESID 506 (L): 4.817 -0.229 -3.351 -1.566 -1.923 -0.140 RESID 507 (T): -1.850 -0.018 1.923 -1.579 -1.931 0.105 RESID 508 (S): 1.507 0.047 2.310 -1.630 0.067 -0.283 RESID 509 (L): 4.251 -0.170 -1.091 -0.504 -2.708 -0.415 RESID 510 (R): 1.400 -0.076 -0.317 3.837 0.148 -0.420 RESID 511 (R): 2.346 0.149 -0.142 0.013 -0.291 0.048 RESID 512 (H): -1.836 -0.034 0.912 -1.228 -2.458 0.138 RESID 513 (F): -2.508 -0.325 -0.504 0.018 0.103 0.145 RESID 514 (N): -4.785 0.689 -1.006 -0.658 1.619 1.023 RESID 515 (I): -4.184 -0.189 0.444 -0.077 -0.234 0.165 RESID 516 (H): -4.083 0.162 -1.360 -3.412 -2.655 -0.280 RESID 517 (S): -1.662 0.086 1.343 -2.002 -0.372 0.241 RESID 518 (W): 4.340 -0.383 -0.614 -0.708 -1.083 1.588 RESID 519 (E): 2.249 -0.107 -1.313 0.483 -0.801 0.082 RESID 520 (K): -0.820 0.171 3.153 -1.062 0.679 0.961 RESID 521 (K): -4.555 0.342 -0.665 -1.357 1.581 -0.052 RESID 522 (Y): -4.775 0.096 1.098 -0.546 -1.166 -0.845 RESID 523 (P): ----- 0.040 ----- -0.525 -0.748 ----- RESID 524 (C): 3.466 -0.117 0.896 1.979 0.113 0.504 RESID 525 (R): 9.825 -0.064 -0.536 0.431 -1.979 1.033 RESID 526 (Y): 4.658 0.164 0.772 -0.255 -0.261 2.339 RESID 527 (C): 7.767 0.222 0.401 2.233 -1.224 0.989 RESID 528 (E): -2.425 0.212 -3.075 0.906 0.444 0.115 RESID 529 (K): 3.088 -0.189 1.966 0.563 -0.104 1.069 RESID 530 (V): -3.447 0.057 -0.387 -0.327 0.042 -0.145 RESID 531 (F): -3.313 ----- -0.270 0.373 0.674 -0.714 RESID 532 (P): ----- 0.343 ----- -0.757 -1.989 ----- RESID 533 (L): 4.497 -0.096 -1.605 2.012 -0.974 -0.853 RESID 534 (A): 0.486 -0.325 -3.230 -0.462 0.955 -0.285 RESID 535 (E): 1.314 0.644 1.723 -0.569 ----- 0.844 RESID 536 (Y): -5.204 0.214 -0.036 -2.122 -1.905 -1.454 RESID 537 (R): 0.474 0.214 1.102 -0.652 -2.817 -0.509 RESID 538 (T): 3.259 -0.070 0.710 -0.607 -1.427 0.113 RESID 539 (K): -2.477 -0.015 -2.979 -1.653 -0.079 -0.500 RESID 540 (H): -0.368 0.265 2.133 -0.794 -1.469 -0.363 RESID 541 (E): 2.290 -0.121 -1.091 1.926 -0.009 1.063 RESID 542 (I): 1.387 0.465 1.933 -3.384 -1.403 -0.082 RESID 543 (H): -0.673 -0.162 1.304 -0.048 -2.816 0.093 RESID 544 (H): -1.519 -0.098 1.110 -0.532 6.443 -0.262 RESID 545 (T): -1.318 0.049 1.382 -1.050 -1.278 -0.097 RESID 546 (G): 3.430 ----- 3.794 0.146 ----- 0.346 RESID 547 (E): 3.407 -0.161 -2.748 -0.154 -1.000 -0.316 RESID 548 (R): 1.070 -0.080 -1.344 0.159 1.053 0.247 RESID 549 (R): 1.804 0.052 -0.681 -1.755 1.856 1.599 RESID 550 (Y): -2.207 ----- 1.406 0.804 0.741 0.223 RESID 551 (Q): 0.165 0.092 0.306 -0.628 -1.261 0.455 RESID 552 (C): 3.027 -0.283 -0.111 -0.470 1.078 0.137 RESID 553 (L): 5.007 -0.122 -0.608 -0.397 -1.994 -0.393 RESID 554 (A): 1.794 0.162 -0.493 -0.731 -2.260 0.651 RESID 555 (C): 0.827 0.299 2.986 0.591 2.165 0.314 RESID 556 (G): 4.477 ----- 1.364 0.075 ----- -0.416 RESID 557 (K): 2.146 0.012 -1.378 0.815 0.412 0.435 RESID 558 (S): -0.700 0.499 1.023 -1.047 -0.029 -0.245 RESID 559 (F): -2.681 0.020 -1.895 -0.350 2.031 0.369 RESID 560 (I): -1.464 0.177 0.875 -0.753 0.983 0.790 RESID 561 (N): 0.548 -0.187 1.029 -1.172 0.149 -0.227 RESID 562 (Y): -2.191 ----- -4.038 -1.817 0.176 -0.296 RESID 563 (Q): 1.093 -0.257 -2.006 1.371 -2.298 0.132 RESID 564 (F): -0.931 0.245 1.784 -1.515 -0.192 -0.042 RESID 565 (M): 0.408 0.690 1.045 -1.228 ----- -0.577 RESID 566 (S): 1.185 -0.103 0.291 -0.715 -0.796 0.695 RESID 567 (S): -2.975 0.202 0.447 -0.571 -1.335 0.233 RESID 568 (H): -1.463 0.015 0.030 -0.093 -2.081 -0.500 RESID 569 (I): 1.290 0.086 -2.275 1.617 -0.449 0.452 RESID 570 (K): -1.206 0.155 -0.334 -0.066 0.052 0.404 RESID 571 (S): -1.274 0.083 3.237 -1.252 -0.299 -0.111 RESID 572 (V): -0.210 -0.036 -0.838 -0.096 -0.553 0.573 RESID 573 (H): -1.756 0.392 1.731 -2.244 -2.595 -0.395 RESID 574 (S): -0.682 0.130 0.718 -1.726 -0.578 -0.719 RESID 575 (Q): -0.876 0.051 0.326 -0.642 0.061 0.164 RESID 576 (D): -1.516 -0.020 -2.986 0.214 -0.740 -0.478 RESID 577 (P): ----- 0.168 ----- -1.128 -0.359 ----- RESID 578 (S): 1.714 0.282 0.763 -0.052 0.108 -0.005 RESID 579 (G): 1.672 ----- 1.078 0.370 ----- 0.967 RESID 580 (D): 1.498 -0.092 -1.725 -0.070 -1.140 -0.107 RESID 581 (S): -0.261 -0.145 2.366 -0.711 -1.627 -0.334 RESID 582 (K): 1.125 0.254 -1.096 -0.883 -0.237 0.145 RESID 583 (L): 1.104 0.054 1.840 -0.405 1.142 0.367 RESID 584 (Y): -0.095 0.192 2.059 -0.898 0.275 0.404 RESID 585 (R): -1.349 -0.236 -1.662 -1.037 -0.747 0.041 RESID 586 (L): 1.593 -0.053 -1.965 -1.340 -1.939 -0.103 RESID 587 (H): 1.438 -0.386 1.982 1.813 -1.161 0.337 RESID 588 (P): ----- 0.097 ----- -0.698 -0.863 ----- RESID 589 (C): 2.724 -0.212 -0.415 0.351 -2.447 1.156 RESID 590 (R): 3.989 0.121 -2.105 -0.992 -0.442 -1.840 RESID 591 (S): 0.317 0.059 3.597 -1.510 -1.891 0.751 RESID 592 (L): 4.500 0.050 -1.645 -0.756 1.595 0.091 RESID 593 (Q): 2.210 0.032 0.429 -1.283 -1.847 0.244 RESID 594 (I): -0.734 0.242 0.517 -0.510 1.315 -0.494 RESID 595 (R): 2.539 -0.255 -0.302 0.527 0.004 0.855 RESID 596 (Q): 1.190 0.084 -0.318 -1.497 1.227 0.082 RESID 597 (Y): -0.290 0.574 -1.536 -0.623 0.267 -0.242 RESID 598 (A): 3.663 0.102 -0.418 -0.398 -0.589 0.610 RESID 599 (Y): 3.610 0.050 -2.437 0.145 -1.497 0.712 RESID 600 (L): 2.101 0.022 -2.493 -0.837 0.197 -0.134 RESID 601 (S): -0.843 0.214 2.560 -2.903 -0.373 0.257 RESID 602 (D): 3.539 -0.197 -0.616 -0.389 -1.909 0.443 RESID 603 (R): -2.604 -0.347 1.270 -0.645 -1.883 -0.119 DATA CS_STAT_INFO N RMS: 2.723 ppm Count: 125 Average Difference: -0.529 +/- 2.682 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 132 Average Difference: -0.070 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.693 ppm Count: 126 Average Difference: -0.091 +/- 1.697 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 131 Average Difference: 0.423 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.623 ppm Count: 125 Average Difference: 0.420 +/- 1.574 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 125 Average Difference: -0.154 +/- 0.573 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 5.005 -0.190 RESID 473 (N): CA 52.204 52.204 52.350 -0.146 RESID 473 (N): CB 38.371 38.371 40.430 -2.059 RESID 474 (K): N 122.150 122.150 120.628 1.522 RESID 474 (K): HA 4.375 4.375 4.266 0.109 RESID 474 (K): C 174.965 174.965 176.421 -1.456 RESID 474 (K): CA 55.944 55.944 55.809 0.135 RESID 474 (K): CB 32.405 32.405 33.228 -0.823 RESID 474 (K): H 8.586 8.586 8.307 0.279 RESID 475 (R): N 122.278 122.278 123.198 -0.920 RESID 475 (R): HA 4.374 4.374 4.088 0.286 RESID 475 (R): C 176.695 176.695 176.165 0.530 RESID 475 (R): CA 55.944 55.944 56.436 -0.492 RESID 475 (R): CB 30.164 30.164 29.490 0.674 RESID 475 (R): H 8.662 8.662 8.561 0.101 RESID 476 (M): N 122.046 122.046 124.488 -2.442 RESID 476 (M): HA 4.496 4.496 4.351 0.145 RESID 476 (M): C 176.359 176.359 176.580 -0.221 RESID 476 (M): CA 54.537 54.537 56.533 -1.996 RESID 476 (M): CB 32.509 32.509 32.846 -0.337 RESID 476 (M): H 8.490 8.490 8.199 0.291 RESID 477 (K): N 123.768 123.768 126.019 -2.251 RESID 477 (K): HA 4.384 4.384 4.251 0.133 RESID 477 (K): C 176.015 176.015 176.588 -0.573 RESID 477 (K): CA 55.834 55.834 55.981 -0.147 RESID 477 (K): CB 32.107 32.107 30.113 1.994 RESID 477 (K): H 8.472 8.472 8.413 0.059 RESID 478 (V): N 122.460 122.460 121.168 1.292 RESID 478 (V): HA 4.054 4.054 3.929 0.125 RESID 478 (V): C 176.320 176.320 175.360 0.960 RESID 478 (V): CA 61.337 61.337 62.450 -1.113 RESID 478 (V): CB 32.275 32.275 32.396 -0.121 RESID 478 (V): H 8.230 8.230 7.871 0.359 RESID 479 (K): N 126.119 126.119 122.464 3.655 RESID 479 (K): HA 4.365 4.365 4.451 -0.086 RESID 479 (K): C 175.605 175.605 174.865 0.740 RESID 479 (K): CA 55.006 55.006 55.144 -0.138 RESID 479 (K): CB 32.098 32.098 34.342 -2.244 RESID 479 (K): H 8.453 8.453 7.892 0.561 RESID 480 (H): N 121.065 121.065 118.378 2.687 RESID 480 (H): HA 4.713 4.713 4.768 -0.055 RESID 480 (H): C 175.937 175.937 174.205 1.732 RESID 480 (H): CA 54.537 54.537 55.267 -0.730 RESID 480 (H): CB 30.047 30.047 32.553 -2.506 RESID 480 (H): H 8.559 8.559 8.715 -0.156 RESID 481 (D): HA 4.392 4.392 4.509 -0.117 RESID 481 (D): C 174.413 174.413 175.813 -1.400 RESID 481 (D): CA 52.907 52.907 53.937 -1.030 RESID 481 (D): CB 39.543 39.543 38.658 0.885 RESID 482 (D): N 118.362 118.362 118.437 -0.075 RESID 482 (D): HA 4.710 4.710 4.540 0.170 RESID 482 (D): C 175.104 175.104 175.315 -0.211 RESID 482 (D): CA 53.376 53.376 53.798 -0.422 RESID 482 (D): CB 39.308 39.308 41.181 -1.873 RESID 482 (D): H 8.216 8.216 8.206 0.010 RESID 483 (H): N 113.578 113.578 113.907 -0.329 RESID 483 (H): HA 5.886 5.886 5.187 0.699 RESID 483 (H): C 175.274 175.274 172.707 2.567 RESID 483 (H): CA 55.241 55.241 55.479 -0.238 RESID 483 (H): CB 32.040 32.040 31.287 0.753 RESID 483 (H): H 7.692 7.692 7.254 0.438 RESID 484 (Y): N 116.271 116.271 114.865 1.406 RESID 484 (Y): HA 5.003 5.003 4.906 0.097 RESID 484 (Y): C 180.038 180.038 173.736 6.302 RESID 484 (Y): CA 55.241 55.241 55.955 -0.714 RESID 484 (Y): CB 39.777 39.777 40.866 -1.089 RESID 484 (Y): H 8.493 8.493 8.636 -0.143 RESID 485 (E): N 120.840 120.840 121.422 -0.582 RESID 485 (E): HA 5.301 5.301 5.041 0.260 RESID 485 (E): C 174.101 174.101 175.356 -1.255 RESID 485 (E): CA 54.772 54.772 55.378 -0.606 RESID 485 (E): CB 31.337 31.337 32.034 -0.697 RESID 485 (E): H 8.873 8.873 8.714 0.159 RESID 486 (L): N 125.807 125.807 127.159 -1.352 RESID 486 (L): HA 4.762 4.762 4.844 -0.082 RESID 486 (L): C 175.613 175.613 174.915 0.698 RESID 486 (L): CA 53.645 53.645 53.948 -0.303 RESID 486 (L): CB 45.873 45.873 44.991 0.882 RESID 486 (L): H 8.957 8.957 8.907 0.050 RESID 487 (I): N 125.332 125.332 127.877 -2.545 RESID 487 (I): HA 5.007 5.007 4.525 0.482 RESID 487 (I): C 174.543 174.543 175.335 -0.792 RESID 487 (I): CA 59.695 59.695 61.114 -1.419 RESID 487 (I): CB 37.433 37.433 38.285 -0.852 RESID 487 (I): H 8.549 8.549 8.492 0.057 RESID 488 (V): N 129.307 129.307 128.097 1.210 RESID 488 (V): HA 4.304 4.304 4.170 0.134 RESID 488 (V): C 176.678 176.678 175.469 1.209 RESID 488 (V): CA 60.868 60.868 60.525 0.343 RESID 488 (V): CB 33.681 33.681 34.320 -0.639 RESID 488 (V): H 9.456 9.456 8.580 0.876 RESID 489 (D): N 128.884 128.884 127.543 1.341 RESID 489 (D): HA 4.301 4.301 4.251 0.050 RESID 489 (D): C 176.084 176.084 177.186 -1.102 RESID 489 (D): CA 54.537 54.537 54.729 -0.192 RESID 489 (D): CB 39.074 39.074 40.542 -1.468 RESID 489 (D): H 9.144 9.144 9.099 0.045 RESID 490 (G): N 102.410 102.410 102.317 0.093 RESID 490 (G): C 175.998 175.998 173.930 2.068 RESID 490 (G): CA 44.818 44.818 45.440 -0.622 RESID 490 (G): H 8.210 8.210 8.334 -0.124 RESID 491 (R): N 122.605 122.605 120.284 2.321 RESID 491 (R): HA 4.597 4.597 4.617 -0.020 RESID 491 (R): C 173.256 173.256 175.139 -1.883 RESID 491 (R): CA 53.610 53.610 54.207 -0.597 RESID 491 (R): CB 32.040 32.040 32.136 -0.096 RESID 491 (R): H 7.938 7.938 7.812 0.126 RESID 492 (V): N 123.769 123.769 123.772 -0.003 RESID 492 (V): HA 4.128 4.128 3.765 0.363 RESID 492 (V): C 173.470 173.470 175.055 -1.585 RESID 492 (V): CA 62.210 62.210 62.666 -0.456 RESID 492 (V): CB 32.040 32.040 32.042 -0.002 RESID 492 (V): H 8.157 8.157 8.531 -0.374 RESID 493 (Y): N 124.842 124.842 127.250 -2.408 RESID 493 (Y): HA 4.632 4.632 4.848 -0.216 RESID 493 (Y): C 174.288 174.288 175.612 -1.324 RESID 493 (Y): CA 56.308 56.308 53.806 2.502 RESID 493 (Y): CB 40.481 40.481 38.655 1.826 RESID 493 (Y): H 8.981 8.981 8.742 0.239 RESID 494 (Y): N 120.511 120.511 123.839 -3.328 RESID 494 (Y): HA 4.763 4.763 4.895 -0.132 RESID 494 (Y): C 173.811 173.811 175.810 -1.999 RESID 494 (Y): CA 56.764 56.764 58.219 -1.455 RESID 494 (Y): CB 38.722 38.722 37.853 0.869 RESID 494 (Y): H 9.235 9.235 8.524 0.711 RESID 495 (I): N 124.930 124.930 122.910 2.020 RESID 495 (I): HA 4.780 4.780 4.802 -0.022 RESID 495 (I): C 174.764 174.764 175.590 -0.826 RESID 495 (I): CA 57.714 57.714 59.267 -1.553 RESID 495 (I): CB 36.729 36.729 40.515 -3.786 RESID 495 (I): H 9.136 9.136 9.129 0.007 RESID 496 (C): N 127.535 127.535 127.253 0.282 RESID 496 (C): HA 4.745 4.745 4.724 0.021 RESID 496 (C): C 176.128 176.128 176.791 -0.663 RESID 496 (C): CA 60.574 60.574 59.116 1.458 RESID 496 (C): CB 29.227 29.227 28.162 1.065 RESID 496 (C): H 9.016 9.016 8.783 0.233 RESID 497 (I): N 129.645 129.645 125.948 3.697 RESID 497 (I): HA 4.176 4.176 4.201 -0.025 RESID 497 (I): C 177.925 177.925 177.026 0.899 RESID 497 (I): CA 63.447 63.447 64.389 -0.942 RESID 497 (I): CB 39.543 39.543 37.799 1.744 RESID 497 (I): H 8.295 8.295 8.817 -0.522 RESID 498 (V): N 123.791 123.791 121.913 1.878 RESID 498 (V): HA 3.939 3.939 3.700 0.239 RESID 498 (V): C 176.127 176.127 177.355 -1.228 RESID 498 (V): CA 64.619 64.619 65.301 -0.682 RESID 498 (V): CB 32.275 32.275 31.860 0.415 RESID 498 (V): H 8.993 8.993 8.294 0.699 RESID 499 (C): N 117.267 117.267 112.074 5.193 RESID 499 (C): HA 5.157 5.157 4.860 0.297 RESID 499 (C): C 177.106 177.106 175.019 2.087 RESID 499 (C): CA 57.820 57.820 57.130 0.690 RESID 499 (C): CB 31.571 31.571 29.142 2.429 RESID 499 (C): H 8.307 8.307 8.114 0.193 RESID 500 (K): N 117.950 117.950 119.009 -1.059 RESID 500 (K): HA 4.306 4.306 4.081 0.225 RESID 500 (K): C 175.869 175.869 175.463 0.406 RESID 500 (K): CA 57.585 57.585 57.239 0.346 RESID 500 (K): CB 28.289 28.289 29.733 -1.444 RESID 500 (K): H 8.169 8.169 8.167 0.002 RESID 501 (R): N 121.270 121.270 119.641 1.629 RESID 501 (R): HA 4.090 4.090 4.201 -0.111 RESID 501 (R): C 175.587 175.587 175.819 -0.232 RESID 501 (R): CA 58.289 58.289 55.941 2.348 RESID 501 (R): CB 29.694 29.694 31.270 -1.576 RESID 501 (R): H 8.071 8.071 7.833 0.238 RESID 502 (S): N 112.997 112.997 117.872 -4.875 RESID 502 (S): HA 5.003 5.003 4.729 0.274 RESID 502 (S): C 174.417 174.417 173.171 1.246 RESID 502 (S): CA 55.475 55.475 57.332 -1.857 RESID 502 (S): CB 65.088 65.088 64.537 0.551 RESID 502 (S): H 7.553 7.553 8.233 -0.680 RESID 503 (Y): N 121.115 121.115 120.952 0.163 RESID 503 (Y): HA 4.996 4.996 4.566 0.430 RESID 503 (Y): C 173.707 173.707 175.110 -1.403 RESID 503 (Y): CA 57.585 57.585 58.036 -0.451 RESID 503 (Y): CB 42.244 42.244 42.148 0.096 RESID 503 (Y): H 8.958 8.958 8.329 0.629 RESID 504 (V): N 119.390 119.390 120.282 -0.892 RESID 504 (V): HA 4.376 4.376 4.117 0.259 RESID 504 (V): C 176.390 176.390 175.805 0.585 RESID 504 (V): CA 62.275 62.275 63.902 -1.627 RESID 504 (V): CB 33.025 33.025 32.575 0.450 RESID 504 (V): H 9.988 9.988 8.566 1.422 RESID 505 (C): N 113.800 113.800 116.164 -2.364 RESID 505 (C): HA 4.998 4.998 4.778 0.220 RESID 505 (C): C 176.603 176.603 175.191 1.412 RESID 505 (C): CA 56.647 56.647 57.541 -0.894 RESID 505 (C): CB 38.406 38.406 31.032 7.374 RESID 505 (C): H 7.518 7.518 7.851 -0.333 RESID 506 (L): N 129.535 129.535 124.466 5.069 RESID 506 (L): HA 3.325 3.325 3.557 -0.232 RESID 506 (L): C 174.727 174.727 177.775 -3.048 RESID 506 (L): CA 56.647 56.647 58.219 -1.572 RESID 506 (L): CB 39.308 39.308 41.199 -1.891 RESID 506 (L): H 8.602 8.602 8.686 -0.084 RESID 507 (T): N 108.833 108.833 110.495 -1.662 RESID 507 (T): HA 3.820 3.820 3.873 -0.053 RESID 507 (T): C 178.905 178.905 176.590 2.315 RESID 507 (T): CA 64.150 64.150 66.144 -1.994 RESID 507 (T): CB 66.260 66.260 67.912 -1.653 RESID 507 (T): H 8.087 8.087 8.145 -0.058 RESID 508 (S): N 119.009 119.009 118.600 0.409 RESID 508 (S): HA 4.123 4.123 4.016 0.107 RESID 508 (S): C 178.467 178.467 175.912 2.555 RESID 508 (S): CA 59.461 59.461 61.209 -1.748 RESID 508 (S): CB 62.978 62.978 62.759 0.219 RESID 508 (S): H 7.230 7.230 7.330 -0.100 RESID 509 (L): N 127.365 127.365 123.727 3.638 RESID 509 (L): HA 3.216 3.216 3.519 -0.303 RESID 509 (L): C 176.740 176.740 177.753 -1.013 RESID 509 (L): CA 57.351 57.351 57.946 -0.595 RESID 509 (L): CB 39.074 39.074 41.792 -2.718 RESID 509 (L): H 7.114 7.114 7.373 -0.259 RESID 510 (R): N 119.955 119.955 118.395 1.560 RESID 510 (R): HA 3.843 3.843 3.924 -0.081 RESID 510 (R): C 178.472 178.472 178.690 -0.218 RESID 510 (R): CA 61.766 61.766 58.012 3.754 RESID 510 (R): CB 28.992 28.992 28.910 0.082 RESID 510 (R): H 8.100 8.100 8.593 -0.493 RESID 511 (R): N 120.947 120.947 118.791 2.156 RESID 511 (R): HA 4.078 4.078 3.854 0.224 RESID 511 (R): C 178.262 178.262 177.780 0.482 RESID 511 (R): CA 59.054 59.054 59.317 -0.263 RESID 511 (R): CB 29.695 29.695 29.891 -0.196 RESID 511 (R): H 7.802 7.802 7.983 -0.181 RESID 512 (H): N 116.820 116.820 117.420 -0.600 RESID 512 (H): HA 4.219 4.219 4.274 -0.055 RESID 512 (H): C 178.069 178.069 177.377 0.692 RESID 512 (H): CA 57.507 57.507 58.479 -0.972 RESID 512 (H): CB 27.390 27.390 30.120 -2.730 RESID 512 (H): H 7.809 7.809 7.779 0.030 RESID 513 (F): N 118.415 118.415 121.437 -3.022 RESID 513 (F): HA 3.620 3.620 3.951 -0.331 RESID 513 (F): C 176.026 176.026 176.578 -0.552 RESID 513 (F): CA 61.102 61.102 61.460 -0.358 RESID 513 (F): CB 38.996 38.996 38.998 -0.002 RESID 513 (F): H 8.898 8.898 8.799 0.099 RESID 514 (N): N 114.080 114.080 118.615 -4.535 RESID 514 (N): HA 4.988 4.988 4.341 0.647 RESID 514 (N): C 176.236 176.236 177.232 -0.996 RESID 514 (N): CA 55.006 55.006 55.601 -0.595 RESID 514 (N): CB 40.129 40.129 38.544 1.585 RESID 514 (N): H 8.678 8.678 7.756 0.922 RESID 515 (I): N 114.035 114.035 117.914 -3.879 RESID 515 (I): HA 2.997 2.997 3.188 -0.191 RESID 515 (I): C 176.292 176.292 175.882 0.410 RESID 515 (I): CA 63.447 63.447 63.038 0.409 RESID 515 (I): CB 37.198 37.198 37.473 -0.275 RESID 515 (I): H 7.919 7.919 7.731 0.188 RESID 516 (H): N 113.136 113.136 118.011 -4.875 RESID 516 (H): HA 4.767 4.767 4.602 0.165 RESID 516 (H): C 175.870 175.870 177.129 -1.259 RESID 516 (H): CA 54.542 54.542 58.222 -3.680 RESID 516 (H): CB 27.585 27.585 30.323 -2.739 RESID 516 (H): H 7.170 7.170 7.604 -0.434 RESID 517 (S): N 112.852 112.852 114.070 -1.218 RESID 517 (S): HA 4.359 4.359 4.289 0.070 RESID 517 (S): C 177.067 177.067 175.387 1.680 RESID 517 (S): CA 58.758 58.758 59.454 -0.696 RESID 517 (S): CB 63.447 63.447 64.205 -0.758 RESID 517 (S): H 7.886 7.886 7.764 0.122 RESID 518 (W): N 122.824 122.824 121.348 1.476 RESID 518 (W): HA 4.005 4.005 4.373 -0.368 RESID 518 (W): C 175.133 175.133 176.755 -1.622 RESID 518 (W): CA 57.820 57.820 58.412 -0.592 RESID 518 (W): CB 25.710 25.710 26.539 -0.829 RESID 518 (W): H 9.274 9.274 7.781 1.493 RESID 519 (E): N 119.673 119.673 116.846 2.827 RESID 519 (E): HA 4.042 4.042 4.172 -0.130 RESID 519 (E): C 175.353 175.353 176.299 -0.946 RESID 519 (E): CA 58.758 58.758 57.842 0.916 RESID 519 (E): CB 29.695 29.695 30.035 -0.340 RESID 519 (E): H 7.828 7.828 7.879 -0.051 RESID 520 (K): N 118.358 118.358 119.908 -1.550 RESID 520 (K): HA 4.544 4.544 4.384 0.160 RESID 520 (K): C 178.036 178.036 174.842 3.194 RESID 520 (K): CA 53.845 53.845 54.960 -1.115 RESID 520 (K): CB 34.385 34.385 34.324 0.061 RESID 520 (K): H 9.085 9.085 7.954 1.131 RESID 521 (K): N 118.859 118.859 121.765 -2.906 RESID 521 (K): HA 4.658 4.658 4.661 -0.003 RESID 521 (K): C 175.168 175.168 175.890 -0.722 RESID 521 (K): CA 54.537 54.537 54.231 0.306 RESID 521 (K): CB 35.323 35.323 33.370 1.954 RESID 521 (K): H 8.238 8.238 8.235 0.003 RESID 522 (Y): N 117.305 117.305 121.687 -4.382 RESID 522 (Y): HA 5.028 5.028 4.900 0.128 RESID 522 (Y): C 175.016 175.016 174.207 0.809 RESID 522 (Y): CA 54.537 54.537 55.224 -0.687 RESID 522 (Y): CB 37.198 37.198 38.814 -1.616 RESID 522 (Y): H 7.788 7.788 8.522 -0.734 RESID 523 (P): HA 5.026 5.026 5.005 0.021 RESID 523 (P): CA 61.806 61.806 62.279 -0.473 RESID 523 (P): CB 31.839 31.839 32.537 -0.698 RESID 524 (C): N 126.569 126.569 122.583 3.986 RESID 524 (C): HA 4.739 4.739 4.767 -0.028 RESID 524 (C): C 176.841 176.841 176.151 0.690 RESID 524 (C): CA 60.290 60.290 57.729 2.561 RESID 524 (C): CB 29.344 29.344 29.706 -0.362 RESID 524 (C): H 9.210 9.210 8.520 0.690 RESID 525 (R): N 130.294 130.294 125.990 4.304 RESID 525 (R): HA 4.285 4.285 4.076 0.209 RESID 525 (R): C 176.390 176.390 177.054 -0.664 RESID 525 (R): CA 58.043 58.043 58.340 -0.297 RESID 525 (R): CB 27.576 27.576 30.330 -2.754 RESID 525 (R): H 9.724 9.724 9.395 0.329 RESID 526 (Y): N 122.622 122.622 117.231 5.391 RESID 526 (Y): HA 4.517 4.517 4.387 0.130 RESID 526 (Y): C 176.659 176.659 175.661 0.998 RESID 526 (Y): CA 58.054 58.054 58.097 -0.043 RESID 526 (Y): CB 37.628 37.628 38.126 -0.498 RESID 526 (Y): H 10.439 10.439 7.810 2.629 RESID 527 (C): N 122.873 122.873 116.164 6.709 RESID 527 (C): HA 5.153 5.153 4.964 0.189 RESID 527 (C): C 175.243 175.243 173.904 1.339 RESID 527 (C): CA 58.148 58.148 56.137 2.011 RESID 527 (C): CB 30.164 30.164 31.737 -1.573 RESID 527 (C): H 8.462 8.462 7.610 0.852 RESID 528 (E): N 115.906 115.906 118.827 -2.921 RESID 528 (E): HA 4.453 4.453 4.189 0.264 RESID 528 (E): C 173.484 173.484 175.998 -2.514 RESID 528 (E): CA 57.390 57.390 56.238 1.152 RESID 528 (E): CB 29.608 29.608 28.493 1.115 RESID 528 (E): H 8.704 8.704 8.562 0.142 RESID 529 (K): N 125.068 125.068 120.370 4.698 RESID 529 (K): HA 4.041 4.041 4.297 -0.256 RESID 529 (K): C 176.881 176.881 174.933 1.948 RESID 529 (K): CA 57.585 57.585 55.902 1.683 RESID 529 (K): CB 33.212 33.212 33.605 -0.393 RESID 529 (K): H 8.696 8.696 7.398 1.298 RESID 530 (V): N 119.525 119.525 120.814 -1.289 RESID 530 (V): HA 4.541 4.541 4.488 0.053 RESID 530 (V): C 175.118 175.118 175.430 -0.312 RESID 530 (V): CA 60.633 60.633 60.600 0.033 RESID 530 (V): CB 34.150 34.150 33.735 0.415 RESID 530 (V): H 8.054 8.054 8.183 -0.129 RESID 531 (F): N 122.568 122.568 126.143 -3.575 RESID 531 (F): C 174.185 174.185 174.717 -0.532 RESID 531 (F): CA 55.586 55.586 55.216 0.370 RESID 531 (F): CB 41.184 41.184 40.433 0.751 RESID 531 (F): H 8.167 8.167 8.757 -0.590 RESID 532 (P): HA 4.359 4.359 4.058 0.301 RESID 532 (P): CA 62.216 62.216 62.822 -0.606 RESID 532 (P): CB 29.930 29.930 31.726 -1.796 RESID 533 (L): N 122.335 122.335 118.038 4.297 RESID 533 (L): HA 4.086 4.086 4.156 -0.070 RESID 533 (L): C 175.091 175.091 176.573 -1.482 RESID 533 (L): CA 55.006 55.006 53.216 1.790 RESID 533 (L): CB 43.529 43.529 44.519 -0.990 RESID 533 (L): H 6.587 6.587 7.408 -0.821 RESID 534 (A): N 126.722 126.722 125.466 1.256 RESID 534 (A): HA 2.993 2.993 3.417 -0.424 RESID 534 (A): C 175.439 175.439 178.527 -3.088 RESID 534 (A): CA 54.537 54.537 54.680 -0.143 RESID 534 (A): CB 18.452 18.452 17.413 1.039 RESID 534 (A): H 7.698 7.698 7.993 -0.295 RESID 535 (E): N 119.354 119.354 118.617 0.737 RESID 535 (E): HA 4.675 4.675 4.022 0.653 RESID 535 (E): C 180.126 180.126 178.464 1.662 RESID 535 (E): CA 58.526 58.526 59.106 -0.580 RESID 535 (E): H 9.535 9.535 8.731 0.804 RESID 536 (Y): N 114.592 114.592 119.690 -5.098 RESID 536 (Y): HA 4.368 4.368 4.075 0.293 RESID 536 (Y): C 178.004 178.004 177.781 0.223 RESID 536 (Y): CA 56.179 56.179 58.698 -2.519 RESID 536 (Y): CB 35.556 35.556 36.440 -0.884 RESID 536 (Y): H 6.552 6.552 8.062 -1.510 RESID 537 (R): N 119.820 119.820 119.405 0.415 RESID 537 (R): HA 3.209 3.209 3.811 -0.602 RESID 537 (R): C 179.469 179.469 178.556 0.913 RESID 537 (R): CA 59.131 59.131 59.175 -0.044 RESID 537 (R): CB 27.179 27.179 29.215 -2.036 RESID 537 (R): H 7.016 7.016 7.244 -0.228 RESID 538 (T): N 120.080 120.080 116.962 3.118 RESID 538 (T): HA 3.939 3.939 3.979 -0.040 RESID 538 (T): C 177.538 177.538 176.753 0.785 RESID 538 (T): CA 66.026 66.026 67.125 -1.099 RESID 538 (T): CB 66.964 66.964 68.619 -1.655 RESID 538 (T): H 8.410 8.410 8.420 -0.010 RESID 539 (K): N 117.252 117.252 119.071 -1.819 RESID 539 (K): HA 4.054 4.054 4.123 -0.069 RESID 539 (K): C 176.139 176.139 178.967 -2.828 RESID 539 (K): CA 57.116 57.116 58.405 -1.289 RESID 539 (K): CB 31.859 31.859 31.840 0.019 RESID 539 (K): H 8.012 8.012 8.300 -0.288 RESID 540 (H): N 118.983 118.983 119.892 -0.909 RESID 540 (H): HA 4.548 4.548 4.169 0.379 RESID 540 (H): C 179.568 179.568 177.553 2.015 RESID 540 (H): CA 58.758 58.758 59.513 -0.755 RESID 540 (H): CB 28.260 28.260 30.038 -1.778 RESID 540 (H): H 7.536 7.536 8.224 -0.688 RESID 541 (E): N 122.073 122.073 119.599 2.474 RESID 541 (E): HA 4.215 4.215 4.441 -0.226 RESID 541 (E): C 177.829 177.829 179.222 -1.393 RESID 541 (E): CA 61.181 61.181 59.199 1.982 RESID 541 (E): CB 29.712 29.712 29.780 -0.068 RESID 541 (E): H 9.540 9.540 8.624 0.916 RESID 542 (I): N 121.307 121.307 120.792 0.515 RESID 542 (I): HA 4.335 4.335 3.853 0.482 RESID 542 (I): C 179.666 179.666 177.811 1.855 RESID 542 (I): CA 61.806 61.806 65.636 -3.830 RESID 542 (I): CB 36.729 36.729 38.246 -1.517 RESID 542 (I): H 8.275 8.275 8.187 0.088 RESID 543 (H): N 118.514 118.514 117.154 1.360 RESID 543 (H): HA 4.257 4.257 4.301 -0.044 RESID 543 (H): C 178.283 178.283 177.466 0.817 RESID 543 (H): CA 58.758 58.758 58.704 0.054 RESID 543 (H): CB 26.882 26.882 29.775 -2.893 RESID 543 (H): H 7.744 7.744 7.530 0.214 RESID 544 (H): N 115.805 115.805 117.648 -1.843 RESID 544 (H): HA 4.317 4.317 4.413 -0.096 RESID 544 (H): C 178.058 178.058 177.048 1.010 RESID 544 (H): CA 58.054 58.054 58.761 -0.707 RESID 544 (H): CB 36.882 36.882 30.238 6.644 RESID 544 (H): H 7.537 7.537 7.837 -0.300 RESID 545 (T): N 109.469 109.469 109.507 -0.038 RESID 545 (T): HA 4.184 4.184 4.092 0.092 RESID 545 (T): C 177.277 177.277 175.971 1.306 RESID 545 (T): CA 62.509 62.509 62.778 -0.269 RESID 545 (T): CB 68.839 68.839 69.363 -0.524 RESID 545 (T): H 7.991 7.991 7.977 0.014 RESID 546 (G): N 113.407 113.407 110.360 3.047 RESID 546 (G): C 177.501 177.501 174.045 3.456 RESID 546 (G): CA 44.935 44.935 45.320 -0.385 RESID 546 (G): H 8.530 8.530 7.998 0.532 RESID 547 (E): N 123.901 123.901 120.504 3.397 RESID 547 (E): HA 3.913 3.913 4.089 -0.176 RESID 547 (E): C 173.687 173.687 176.157 -2.470 RESID 547 (E): CA 56.413 56.413 56.866 -0.453 RESID 547 (E): CB 29.123 29.123 30.331 -1.208 RESID 547 (E): H 7.301 7.301 7.639 -0.338 RESID 548 (R): N 128.505 128.505 126.637 1.868 RESID 548 (R): HA 4.444 4.444 4.467 -0.023 RESID 548 (R): C 175.180 175.180 176.524 -1.344 RESID 548 (R): CA 55.059 55.059 56.927 -1.868 RESID 548 (R): CB 29.227 29.227 30.117 -0.890 RESID 548 (R): H 8.752 8.752 8.660 0.092 RESID 549 (R): N 121.815 121.815 121.101 0.714 RESID 549 (R): HA 4.205 4.205 4.673 -0.468 RESID 549 (R): C 175.850 175.850 176.088 -0.238 RESID 549 (R): CA 57.350 57.350 56.856 0.494 RESID 549 (R): CB 32.980 32.980 33.706 -0.726 RESID 549 (R): H 9.440 9.440 8.974 0.466 RESID 550 (Y): N 116.087 116.087 121.736 -5.649 RESID 550 (Y): C 176.129 176.129 175.019 1.110 RESID 550 (Y): CA 58.169 58.169 58.249 -0.080 RESID 550 (Y): CB 38.994 38.994 37.182 1.812 RESID 550 (Y): H 8.287 8.287 8.501 -0.214 RESID 551 (Q): N 125.096 125.096 124.820 0.276 RESID 551 (Q): HA 5.275 5.275 5.093 0.182 RESID 551 (Q): C 175.080 175.080 174.983 0.097 RESID 551 (Q): CA 53.610 53.610 54.521 -0.911 RESID 551 (Q): CB 31.152 31.152 31.846 -0.694 RESID 551 (Q): H 9.656 9.656 9.198 0.458 RESID 552 (C): N 128.697 128.697 125.914 2.783 RESID 552 (C): HA 4.584 4.584 4.833 -0.249 RESID 552 (C): C 175.231 175.231 175.409 -0.178 RESID 552 (C): CA 59.461 59.461 60.070 -0.609 RESID 552 (C): CB 29.695 29.695 28.458 1.237 RESID 552 (C): H 9.427 9.427 9.308 0.119 RESID 553 (L): N 130.168 130.168 125.508 4.660 RESID 553 (L): HA 4.396 4.396 4.491 -0.095 RESID 553 (L): C 177.402 177.402 178.088 -0.686 RESID 553 (L): CA 55.710 55.710 56.283 -0.573 RESID 553 (L): CB 40.246 40.246 42.196 -1.950 RESID 553 (L): H 8.632 8.632 9.071 -0.439 RESID 554 (A): N 125.048 125.048 123.146 1.902 RESID 554 (A): HA 4.295 4.295 4.132 0.163 RESID 554 (A): C 177.657 177.657 178.155 -0.498 RESID 554 (A): CA 53.610 53.610 54.291 -0.681 RESID 554 (A): CB 16.577 16.577 18.823 -2.245 RESID 554 (A): H 8.847 8.847 8.252 0.595 RESID 555 (C): N 113.388 113.388 111.896 1.492 RESID 555 (C): HA 5.299 5.299 4.977 0.322 RESID 555 (C): C 178.854 178.854 175.822 3.032 RESID 555 (C): CA 57.820 57.820 57.283 0.537 RESID 555 (C): CB 31.665 31.665 29.175 2.490 RESID 555 (C): H 8.146 8.146 7.926 0.220 RESID 556 (G): N 114.264 114.264 109.542 4.722 RESID 556 (G): C 176.084 176.084 174.965 1.119 RESID 556 (G): CA 45.639 45.639 45.714 -0.075 RESID 556 (G): H 8.104 8.104 8.553 -0.449 RESID 557 (K): N 123.318 123.318 120.622 2.696 RESID 557 (K): HA 4.110 4.110 4.105 0.005 RESID 557 (K): C 174.300 174.300 175.707 -1.407 RESID 557 (K): CA 57.585 57.585 56.875 0.710 RESID 557 (K): CB 33.447 33.447 33.191 0.257 RESID 557 (K): H 8.043 8.043 7.362 0.681 RESID 558 (S): N 115.947 115.947 116.795 -0.848 RESID 558 (S): HA 5.661 5.661 5.015 0.646 RESID 558 (S): C 174.321 174.321 173.296 1.025 RESID 558 (S): CA 56.179 56.179 56.994 -0.815 RESID 558 (S): CB 65.088 65.088 65.424 -0.336 RESID 558 (S): H 7.864 7.864 8.138 -0.274 RESID 559 (F): N 117.815 117.815 120.392 -2.577 RESID 559 (F): HA 4.781 4.781 4.773 0.008 RESID 559 (F): C 173.632 173.632 175.758 -2.126 RESID 559 (F): CA 56.687 56.687 57.021 -0.334 RESID 559 (F): CB 44.232 44.232 42.101 2.131 RESID 559 (F): H 9.488 9.488 8.891 0.597 RESID 560 (I): N 118.092 118.092 119.709 -1.617 RESID 560 (I): HA 4.470 4.470 4.264 0.206 RESID 560 (I): C 175.986 175.986 174.623 1.363 RESID 560 (I): CA 62.040 62.040 63.020 -0.980 RESID 560 (I): CB 39.308 39.308 38.473 0.835 RESID 560 (I): H 9.306 9.306 8.561 0.745 RESID 561 (N): N 114.751 114.751 112.377 2.374 RESID 561 (N): HA 4.683 4.683 4.518 0.165 RESID 561 (N): C 175.350 175.350 174.022 1.328 RESID 561 (N): CA 50.797 50.797 51.418 -0.621 RESID 561 (N): CB 39.777 39.777 39.683 0.094 RESID 561 (N): H 7.387 7.387 7.490 -0.103 RESID 562 (Y): N 118.833 118.833 120.095 -1.262 RESID 562 (Y): C 172.730 172.730 176.988 -4.258 RESID 562 (Y): CA 59.907 59.907 62.219 -2.312 RESID 562 (Y): CB 38.480 38.480 38.191 0.289 RESID 562 (Y): H 8.243 8.243 8.104 0.139 RESID 563 (Q): N 119.525 119.525 117.533 1.992 RESID 563 (Q): HA 3.720 3.720 3.902 -0.182 RESID 563 (Q): C 176.326 176.326 178.015 -1.689 RESID 563 (Q): CA 61.102 61.102 59.640 1.462 RESID 563 (Q): CB 25.450 25.450 27.634 -2.184 RESID 563 (Q): H 8.524 8.524 8.418 0.106 RESID 564 (F): N 118.625 118.625 120.057 -1.432 RESID 564 (F): HA 4.427 4.427 4.167 0.260 RESID 564 (F): C 179.429 179.429 177.579 1.850 RESID 564 (F): CA 59.461 59.461 61.016 -1.555 RESID 564 (F): CB 38.488 38.488 38.754 -0.266 RESID 564 (F): H 8.904 8.904 8.875 0.029 RESID 565 (M): N 120.996 120.996 120.220 0.776 RESID 565 (M): HA 3.720 3.720 3.049 0.671 RESID 565 (M): C 178.642 178.642 177.650 0.992 RESID 565 (M): CA 58.037 58.037 57.674 0.363 RESID 565 (M): H 7.153 7.153 7.765 -0.612 RESID 566 (S): N 115.706 115.706 115.118 0.588 RESID 566 (S): HA 3.720 3.720 3.737 -0.017 RESID 566 (S): C 176.710 176.710 176.381 0.329 RESID 566 (S): CA 60.633 60.633 61.462 -0.829 RESID 566 (S): CB 62.040 62.040 62.651 -0.611 RESID 566 (S): H 8.918 8.918 8.212 0.706 RESID 567 (S): N 114.335 114.335 117.265 -2.930 RESID 567 (S): HA 4.212 4.212 3.978 0.234 RESID 567 (S): C 176.849 176.849 176.212 0.637 RESID 567 (S): CA 60.868 60.868 61.455 -0.587 RESID 567 (S): CB 61.806 61.806 63.116 -1.310 RESID 567 (S): H 7.933 7.933 7.847 0.086 RESID 568 (H): N 120.659 120.659 121.694 -1.035 RESID 568 (H): HA 4.327 4.327 4.248 0.079 RESID 568 (H): C 177.652 177.652 177.288 0.364 RESID 568 (H): CA 58.992 58.992 59.346 -0.354 RESID 568 (H): CB 27.234 27.234 29.275 -2.041 RESID 568 (H): H 7.594 7.594 8.122 -0.528 RESID 569 (I): N 120.858 120.858 119.762 1.096 RESID 569 (I): HA 3.562 3.562 3.441 0.121 RESID 569 (I): C 175.925 175.925 178.395 -2.470 RESID 569 (I): CA 66.729 66.729 65.070 1.659 RESID 569 (I): CB 37.198 37.198 37.681 -0.483 RESID 569 (I): H 8.640 8.640 8.223 0.417 RESID 570 (K): N 118.876 118.876 120.410 -1.534 RESID 570 (K): HA 4.329 4.329 4.162 0.167 RESID 570 (K): C 178.927 178.927 179.297 -0.370 RESID 570 (K): CA 59.461 59.461 59.614 -0.153 RESID 570 (K): CB 32.743 32.743 32.427 0.316 RESID 570 (K): H 8.463 8.463 8.316 0.147 RESID 571 (S): N 112.612 112.612 114.856 -2.244 RESID 571 (S): HA 4.323 4.323 4.209 0.114 RESID 571 (S): C 179.258 179.258 176.079 3.179 RESID 571 (S): CA 59.930 59.930 61.553 -1.623 RESID 571 (S): CB 62.978 62.978 63.295 -0.317 RESID 571 (S): H 7.997 7.997 7.960 0.037 RESID 572 (V): N 120.208 120.208 119.709 0.499 RESID 572 (V): HA 3.789 3.789 3.771 0.018 RESID 572 (V): C 176.245 176.245 177.030 -0.785 RESID 572 (V): CA 63.916 63.916 64.489 -0.573 RESID 572 (V): CB 31.337 31.337 31.816 -0.479 RESID 572 (V): H 8.615 8.615 8.068 0.547 RESID 573 (H): N 113.735 113.735 115.902 -2.167 RESID 573 (H): HA 5.102 5.102 4.765 0.337 RESID 573 (H): C 177.042 177.042 175.187 1.855 RESID 573 (H): CA 53.376 53.376 55.514 -2.138 RESID 573 (H): CB 28.210 28.210 30.494 -2.284 RESID 573 (H): H 7.067 7.067 7.386 -0.319 RESID 574 (S): N 112.537 112.537 113.497 -0.960 RESID 574 (S): HA 4.421 4.421 4.274 0.147 RESID 574 (S): C 174.525 174.525 173.732 0.793 RESID 574 (S): CA 58.054 58.054 59.326 -1.272 RESID 574 (S): CB 61.102 61.102 61.508 -0.406 RESID 574 (S): H 7.325 7.325 8.021 -0.696 RESID 575 (Q): N 117.032 117.032 117.386 -0.354 RESID 575 (Q): HA 4.659 4.659 4.550 0.109 RESID 575 (Q): C 173.993 173.993 173.473 0.520 RESID 575 (Q): CA 53.376 53.376 54.026 -0.650 RESID 575 (Q): CB 32.743 32.743 33.488 -0.745 RESID 575 (Q): H 7.480 7.480 7.278 0.202 RESID 576 (D): N 118.953 118.953 121.289 -2.336 RESID 576 (D): HA 4.992 4.992 5.019 -0.027 RESID 576 (D): C 173.387 173.387 176.253 -2.866 RESID 576 (D): CA 50.094 50.094 50.024 0.070 RESID 576 (D): CB 41.301 41.301 41.914 -0.614 RESID 576 (D): H 8.173 8.173 8.656 -0.483 RESID 577 (P): HA 4.629 4.629 4.365 0.264 RESID 577 (P): CA 63.212 63.212 64.834 -1.622 RESID 577 (P): CB 31.806 31.806 32.026 -0.220 RESID 578 (S): N 114.986 114.986 111.538 3.448 RESID 578 (S): HA 4.820 4.820 4.515 0.305 RESID 578 (S): C 176.301 176.301 175.716 0.585 RESID 578 (S): CA 58.054 58.054 58.483 -0.429 RESID 578 (S): CB 63.447 63.447 63.360 0.087 RESID 578 (S): H 8.387 8.387 8.393 -0.006 RESID 579 (G): N 111.279 111.279 109.861 1.418 RESID 579 (G): C 175.262 175.262 173.852 1.410 RESID 579 (G): CA 44.935 44.935 44.617 0.318 RESID 579 (G): H 8.554 8.554 7.774 0.780 RESID 580 (D): N 121.402 121.402 120.060 1.342 RESID 580 (D): HA 4.700 4.700 4.827 -0.127 RESID 580 (D): C 174.329 174.329 176.168 -1.839 RESID 580 (D): CA 53.845 53.845 54.453 -0.608 RESID 580 (D): CB 40.012 40.012 41.004 -0.992 RESID 580 (D): H 8.386 8.386 8.524 -0.138 RESID 581 (S): N 115.668 115.668 116.155 -0.487 RESID 581 (S): HA 4.421 4.421 4.436 -0.015 RESID 581 (S): C 176.108 176.108 174.013 2.095 RESID 581 (S): CA 58.054 58.054 58.776 -0.722 RESID 581 (S): CB 63.212 63.212 64.255 -1.043 RESID 581 (S): H 8.015 8.015 8.221 -0.206 RESID 582 (K): N 120.544 120.544 119.824 0.720 RESID 582 (K): HA 4.329 4.329 4.032 0.297 RESID 582 (K): C 174.302 174.302 175.523 -1.221 RESID 582 (K): CA 55.944 55.944 56.775 -0.831 RESID 582 (K): CB 30.868 30.868 30.523 0.345 RESID 582 (K): H 8.453 8.453 8.369 0.084 RESID 583 (L): N 119.514 119.514 118.684 0.830 RESID 583 (L): HA 4.458 4.458 4.486 -0.028 RESID 583 (L): C 176.924 176.924 175.362 1.562 RESID 583 (L): CA 54.303 54.303 54.559 -0.256 RESID 583 (L): CB 43.060 43.060 42.287 0.773 RESID 583 (L): H 8.391 8.391 8.412 -0.021 RESID 584 (Y): N 115.291 115.291 115.041 0.250 RESID 584 (Y): HA 5.714 5.714 5.548 0.166 RESID 584 (Y): C 175.675 175.675 173.656 2.019 RESID 584 (Y): CA 54.303 54.303 55.310 -1.007 RESID 584 (Y): CB 42.420 42.420 41.959 0.461 RESID 584 (Y): H 7.625 7.625 7.239 0.386 RESID 585 (R): N 120.321 120.321 121.084 -0.763 RESID 585 (R): HA 4.407 4.407 4.587 -0.180 RESID 585 (R): C 172.342 172.342 173.813 -1.471 RESID 585 (R): CA 53.376 53.376 54.609 -1.233 RESID 585 (R): CB 33.916 33.916 34.733 -0.818 RESID 585 (R): H 9.141 9.141 8.994 0.147 RESID 586 (L): N 129.013 129.013 127.480 1.533 RESID 586 (L): HA 4.768 4.768 4.720 0.048 RESID 586 (L): C 173.449 173.449 175.273 -1.824 RESID 586 (L): CA 52.438 52.438 53.463 -1.025 RESID 586 (L): CB 41.653 41.653 43.264 -1.611 RESID 586 (L): H 8.581 8.581 8.629 -0.048 RESID 587 (H): N 127.447 127.447 126.254 1.193 RESID 587 (H): HA 4.650 4.650 5.011 -0.361 RESID 587 (H): C 175.512 175.512 173.533 1.979 RESID 587 (H): CA 55.544 55.544 54.594 0.950 RESID 587 (H): CB 29.930 29.930 30.721 -0.791 RESID 587 (H): H 9.132 9.132 8.921 0.211 RESID 588 (P): HA 4.441 4.441 4.676 -0.235 RESID 588 (P): CA 62.509 62.509 63.117 -0.608 RESID 588 (P): CB 31.688 31.688 32.578 -0.890 RESID 589 (C): N 124.057 124.057 121.053 3.004 RESID 589 (C): HA 4.275 4.275 4.424 -0.149 RESID 589 (C): C 174.401 174.401 175.182 -0.781 RESID 589 (C): CA 58.289 58.289 57.752 0.537 RESID 589 (C): CB 26.413 26.413 29.232 -2.819 RESID 589 (C): H 9.475 9.475 8.779 0.696 RESID 590 (R): N 130.942 130.942 126.980 3.962 RESID 590 (R): HA 4.689 4.689 4.595 0.094 RESID 590 (R): C 175.091 175.091 176.986 -1.895 RESID 590 (R): CA 55.241 55.241 56.443 -1.202 RESID 590 (R): CB 30.633 30.633 30.890 -0.257 RESID 590 (R): H 7.227 7.227 9.209 -1.982 RESID 591 (S): N 117.243 117.243 115.921 1.322 RESID 591 (S): HA 4.342 4.342 4.347 -0.005 RESID 591 (S): C 178.367 178.367 173.812 4.555 RESID 591 (S): CA 59.695 59.695 61.760 -2.065 RESID 591 (S): CB 61.923 61.923 63.782 -1.859 RESID 591 (S): H 9.571 9.571 8.838 0.733 RESID 592 (L): N 121.308 121.308 114.738 6.570 RESID 592 (L): HA 4.778 4.778 4.727 0.051 RESID 592 (L): C 173.260 173.260 175.582 -2.322 RESID 592 (L): CA 52.846 52.846 53.315 -0.469 RESID 592 (L): CB 45.404 45.404 43.339 2.065 RESID 592 (L): H 7.369 7.369 7.308 0.061 RESID 593 (Q): N 122.109 122.109 120.374 1.735 RESID 593 (Q): HA 4.564 4.564 4.620 -0.056 RESID 593 (Q): C 175.827 175.827 175.316 0.511 RESID 593 (Q): CA 54.303 54.303 56.007 -1.704 RESID 593 (Q): CB 26.882 26.882 28.399 -1.517 RESID 593 (Q): H 8.599 8.599 8.750 -0.151 RESID 594 (I): N 118.085 118.085 118.594 -0.509 RESID 594 (I): HA 4.755 4.755 4.573 0.182 RESID 594 (I): C 175.093 175.093 174.355 0.738 RESID 594 (I): CA 58.831 58.831 59.836 -1.005 RESID 594 (I): CB 42.591 42.591 40.592 1.999 RESID 594 (I): H 7.635 7.635 8.154 -0.519 RESID 595 (R): N 123.800 123.800 122.639 1.161 RESID 595 (R): HA 4.038 4.038 4.289 -0.251 RESID 595 (R): C 175.440 175.440 175.000 0.440 RESID 595 (R): CA 56.386 56.386 56.284 0.102 RESID 595 (R): CB 30.516 30.516 30.581 -0.065 RESID 595 (R): H 9.075 9.075 8.347 0.728 RESID 596 (Q): N 124.290 124.290 120.766 3.524 RESID 596 (Q): HA 4.420 4.420 4.230 0.190 RESID 596 (Q): C 174.630 174.630 174.624 0.006 RESID 596 (Q): CA 52.907 52.907 54.433 -1.526 RESID 596 (Q): CB 30.164 30.164 31.404 -1.240 RESID 596 (Q): H 8.495 8.495 8.249 0.245 RESID 597 (Y): N 121.829 121.829 117.893 3.936 RESID 597 (Y): HA 4.767 4.767 4.545 0.222 RESID 597 (Y): C 175.453 175.453 176.365 -0.912 RESID 597 (Y): CA 57.467 57.467 56.678 0.789 RESID 597 (Y): CB 38.839 38.839 39.388 -0.549 RESID 597 (Y): H 7.966 7.966 8.281 -0.315 RESID 598 (A): N 129.272 129.272 124.676 4.596 RESID 598 (A): HA 4.191 4.191 4.083 0.108 RESID 598 (A): C 177.425 177.425 177.022 0.403 RESID 598 (A): CA 54.040 54.040 53.984 0.056 RESID 598 (A): CB 17.749 17.749 18.122 -0.373 RESID 598 (A): H 9.540 9.540 8.663 0.877 RESID 599 (Y): N 115.845 115.845 112.109 3.736 RESID 599 (Y): HA 4.560 4.560 4.472 0.088 RESID 599 (Y): C 173.276 173.276 176.128 -2.852 RESID 599 (Y): CA 58.172 58.172 58.889 -0.716 RESID 599 (Y): CB 36.432 36.432 37.832 -1.400 RESID 599 (Y): H 8.496 8.496 7.696 0.800 RESID 600 (L): N 120.764 120.764 119.575 1.189 RESID 600 (L): HA 4.260 4.260 4.496 -0.236 RESID 600 (L): C 176.164 176.164 178.275 -2.111 RESID 600 (L): CA 54.303 54.303 54.895 -0.592 RESID 600 (L): CB 41.419 41.419 41.499 -0.080 RESID 600 (L): H 7.299 7.299 7.507 -0.208 RESID 601 (S): N 114.419 114.419 113.034 1.385 RESID 601 (S): HA 4.418 4.418 4.322 0.096 RESID 601 (S): C 177.754 177.754 174.048 3.706 RESID 601 (S): CA 58.054 58.054 58.860 -0.806 RESID 601 (S): CB 63.212 63.212 63.354 -0.142 RESID 601 (S): H 7.896 7.896 7.366 0.530 RESID 602 (D): N 122.293 122.293 121.760 0.533 RESID 602 (D): HA 4.651 4.651 4.520 0.131 RESID 602 (D): C 174.087 174.087 176.467 -2.380 RESID 602 (D): CA 53.845 53.845 55.149 -1.304 RESID 602 (D): CB 40.481 40.481 41.728 -1.247 RESID 602 (D): H 8.257 8.257 7.571 0.686 RESID 603 (R): N 121.398 121.398 125.453 -4.055 RESID 603 (R): HA 4.454 4.454 4.325 0.129 RESID 603 (R): C 176.111 176.111 177.478 -1.367 RESID 603 (R): CA 55.241 55.241 56.359 -1.118 RESID 603 (R): CB 30.164 30.164 30.814 -0.651 RESID 603 (R): H 8.234 8.234 8.486 -0.252 N HA C CA CB H RESID 474 (K): 1.522 0.109 -1.456 0.135 -0.823 0.279 RESID 475 (R): -0.920 0.286 0.530 -0.492 0.674 0.101 RESID 476 (M): -2.442 0.145 -0.221 -1.996 -0.337 0.291 RESID 477 (K): -2.251 0.133 -0.573 -0.147 1.994 0.059 RESID 478 (V): 1.292 0.125 0.960 -1.113 -0.121 0.359 RESID 479 (K): 3.655 -0.086 0.740 -0.138 -2.244 0.561 RESID 480 (H): 2.687 -0.055 1.732 -0.730 -2.506 -0.156 RESID 481 (D): ----- -0.117 -1.400 -1.030 0.885 ----- RESID 482 (D): -0.075 0.170 -0.211 -0.422 -1.873 0.010 RESID 483 (H): -0.329 0.699 2.567 -0.238 0.753 0.438 RESID 484 (Y): 1.406 0.097 6.302 -0.714 -1.089 -0.143 RESID 485 (E): -0.582 0.260 -1.255 -0.606 -0.697 0.159 RESID 486 (L): -1.352 -0.082 0.698 -0.303 0.882 0.050 RESID 487 (I): -2.545 0.482 -0.792 -1.419 -0.852 0.057 RESID 488 (V): 1.210 0.134 1.209 0.343 -0.639 0.876 RESID 489 (D): 1.341 0.050 -1.102 -0.192 -1.468 0.045 RESID 490 (G): 0.093 ----- 2.068 -0.622 ----- -0.124 RESID 491 (R): 2.321 -0.020 -1.883 -0.597 -0.096 0.126 RESID 492 (V): -0.003 0.363 -1.585 -0.456 -0.002 -0.374 RESID 493 (Y): -2.408 -0.216 -1.324 2.502 1.826 0.239 RESID 494 (Y): -3.328 -0.132 -1.999 -1.455 0.869 0.711 RESID 495 (I): 2.020 -0.022 -0.826 -1.553 -3.786 0.007 RESID 496 (C): 0.282 0.021 -0.663 1.458 1.065 0.233 RESID 497 (I): 3.697 -0.025 0.899 -0.942 1.744 -0.522 RESID 498 (V): 1.878 0.239 -1.228 -0.682 0.415 0.699 RESID 499 (C): 5.193 0.297 2.087 0.690 2.429 0.193 RESID 500 (K): -1.059 0.225 0.406 0.346 -1.444 0.002 RESID 501 (R): 1.629 -0.111 -0.232 2.348 -1.576 0.238 RESID 502 (S): -4.875 0.274 1.246 -1.857 0.551 -0.680 RESID 503 (Y): 0.163 0.430 -1.403 -0.451 0.096 0.629 RESID 504 (V): -0.892 0.259 0.585 -1.627 0.450 1.422 RESID 505 (C): -2.364 0.220 1.412 -0.894 7.374 -0.333 RESID 506 (L): 5.069 -0.232 -3.048 -1.572 -1.891 -0.084 RESID 507 (T): -1.662 -0.053 2.315 -1.994 -1.653 -0.058 RESID 508 (S): 0.409 0.107 2.555 -1.748 0.219 -0.100 RESID 509 (L): 3.638 -0.303 -1.013 -0.595 -2.718 -0.259 RESID 510 (R): 1.560 -0.081 -0.218 3.754 0.082 -0.493 RESID 511 (R): 2.156 0.224 0.482 -0.263 -0.196 -0.181 RESID 512 (H): -0.600 -0.055 0.692 -0.972 -2.730 0.030 RESID 513 (F): -3.022 -0.331 -0.552 -0.358 -0.002 0.099 RESID 514 (N): -4.535 0.647 -0.996 -0.595 1.585 0.922 RESID 515 (I): -3.879 -0.191 0.410 0.409 -0.275 0.188 RESID 516 (H): -4.875 0.165 -1.259 -3.680 -2.739 -0.434 RESID 517 (S): -1.218 0.070 1.680 -0.696 -0.758 0.122 RESID 518 (W): 1.476 -0.368 -1.622 -0.592 -0.829 1.493 RESID 519 (E): 2.827 -0.130 -0.946 0.916 -0.340 -0.051 RESID 520 (K): -1.550 0.160 3.194 -1.115 0.061 1.131 RESID 521 (K): -2.906 -0.003 -0.722 0.306 1.954 0.003 RESID 522 (Y): -4.382 0.128 0.809 -0.687 -1.616 -0.734 RESID 523 (P): ----- 0.021 ----- -0.473 -0.698 ----- RESID 524 (C): 3.986 -0.028 0.690 2.561 -0.362 0.690 RESID 525 (R): 4.304 0.209 -0.664 -0.297 -2.754 0.329 RESID 526 (Y): 5.391 0.130 0.998 -0.043 -0.498 2.629 RESID 527 (C): 6.709 0.189 1.339 2.011 -1.573 0.852 RESID 528 (E): -2.921 0.264 -2.514 1.152 1.115 0.142 RESID 529 (K): 4.698 -0.256 1.948 1.683 -0.393 1.298 RESID 530 (V): -1.289 0.053 -0.312 0.033 0.415 -0.129 RESID 531 (F): -3.575 ----- -0.532 0.370 0.751 -0.590 RESID 532 (P): ----- 0.301 ----- -0.606 -1.796 ----- RESID 533 (L): 4.297 -0.070 -1.482 1.790 -0.990 -0.821 RESID 534 (A): 1.256 -0.424 -3.088 -0.143 1.039 -0.295 RESID 535 (E): 0.737 0.653 1.662 -0.580 ----- 0.804 RESID 536 (Y): -5.098 0.293 0.223 -2.519 -0.884 -1.510 RESID 537 (R): 0.415 -0.602 0.913 -0.044 -2.036 -0.228 RESID 538 (T): 3.118 -0.040 0.785 -1.099 -1.655 -0.010 RESID 539 (K): -1.819 -0.069 -2.828 -1.289 0.019 -0.288 RESID 540 (H): -0.909 0.379 2.015 -0.755 -1.778 -0.688 RESID 541 (E): 2.474 -0.226 -1.393 1.982 -0.068 0.916 RESID 542 (I): 0.515 0.482 1.855 -3.830 -1.517 0.088 RESID 543 (H): 1.360 -0.044 0.817 0.054 -2.893 0.214 RESID 544 (H): -1.843 -0.096 1.010 -0.707 6.644 -0.300 RESID 545 (T): -0.038 0.092 1.306 -0.269 -0.524 0.014 RESID 546 (G): 3.047 ----- 3.456 -0.385 ----- 0.532 RESID 547 (E): 3.397 -0.176 -2.470 -0.453 -1.208 -0.338 RESID 548 (R): 1.868 -0.023 -1.344 -1.868 -0.890 0.092 RESID 549 (R): 0.714 -0.468 -0.238 0.494 -0.726 0.466 RESID 550 (Y): -5.649 ----- 1.110 -0.080 1.812 -0.214 RESID 551 (Q): 0.276 0.182 0.097 -0.911 -0.694 0.458 RESID 552 (C): 2.783 -0.249 -0.178 -0.609 1.237 0.119 RESID 553 (L): 4.660 -0.095 -0.686 -0.573 -1.950 -0.439 RESID 554 (A): 1.902 0.163 -0.498 -0.681 -2.245 0.595 RESID 555 (C): 1.492 0.322 3.032 0.537 2.490 0.220 RESID 556 (G): 4.722 ----- 1.119 -0.075 ----- -0.449 RESID 557 (K): 2.696 0.005 -1.407 0.710 0.257 0.681 RESID 558 (S): -0.848 0.646 1.025 -0.815 -0.336 -0.274 RESID 559 (F): -2.577 0.008 -2.126 -0.334 2.131 0.597 RESID 560 (I): -1.617 0.206 1.363 -0.980 0.835 0.745 RESID 561 (N): 2.374 0.165 1.328 -0.621 0.094 -0.103 RESID 562 (Y): -1.262 ----- -4.258 -2.312 0.289 0.139 RESID 563 (Q): 1.992 -0.182 -1.689 1.462 -2.184 0.106 RESID 564 (F): -1.432 0.260 1.850 -1.555 -0.266 0.029 RESID 565 (M): 0.776 0.671 0.992 0.363 ----- -0.612 RESID 566 (S): 0.588 -0.017 0.329 -0.829 -0.611 0.706 RESID 567 (S): -2.930 0.234 0.637 -0.587 -1.310 0.086 RESID 568 (H): -1.035 0.079 0.364 -0.354 -2.041 -0.528 RESID 569 (I): 1.096 0.121 -2.470 1.659 -0.483 0.417 RESID 570 (K): -1.534 0.167 -0.370 -0.153 0.316 0.147 RESID 571 (S): -2.244 0.114 3.179 -1.623 -0.317 0.037 RESID 572 (V): 0.499 0.018 -0.785 -0.573 -0.479 0.547 RESID 573 (H): -2.167 0.337 1.855 -2.138 -2.284 -0.319 RESID 574 (S): -0.960 0.147 0.793 -1.272 -0.406 -0.696 RESID 575 (Q): -0.354 0.109 0.520 -0.650 -0.745 0.202 RESID 576 (D): -2.336 -0.027 -2.866 0.070 -0.614 -0.483 RESID 577 (P): ----- 0.264 ----- -1.622 -0.220 ----- RESID 578 (S): 3.448 0.305 0.585 -0.429 0.087 -0.006 RESID 579 (G): 1.418 ----- 1.410 0.318 ----- 0.780 RESID 580 (D): 1.342 -0.127 -1.839 -0.608 -0.992 -0.138 RESID 581 (S): -0.487 -0.015 2.095 -0.722 -1.043 -0.206 RESID 582 (K): 0.720 0.297 -1.221 -0.831 0.345 0.084 RESID 583 (L): 0.830 -0.028 1.562 -0.256 0.773 -0.021 RESID 584 (Y): 0.250 0.166 2.019 -1.007 0.461 0.386 RESID 585 (R): -0.763 -0.180 -1.471 -1.233 -0.818 0.147 RESID 586 (L): 1.533 0.048 -1.824 -1.025 -1.611 -0.048 RESID 587 (H): 1.193 -0.361 1.979 0.950 -0.791 0.211 RESID 588 (P): ----- -0.235 ----- -0.608 -0.890 ----- RESID 589 (C): 3.004 -0.149 -0.781 0.537 -2.819 0.696 RESID 590 (R): 3.962 0.094 -1.895 -1.202 -0.257 -1.982 RESID 591 (S): 1.322 -0.005 4.555 -2.065 -1.859 0.733 RESID 592 (L): 6.570 0.051 -2.322 -0.469 2.065 0.061 RESID 593 (Q): 1.735 -0.056 0.511 -1.704 -1.517 -0.151 RESID 594 (I): -0.509 0.182 0.738 -1.005 1.999 -0.519 RESID 595 (R): 1.161 -0.251 0.440 0.102 -0.065 0.728 RESID 596 (Q): 3.524 0.190 0.006 -1.526 -1.240 0.245 RESID 597 (Y): 3.936 0.222 -0.912 0.789 -0.549 -0.315 RESID 598 (A): 4.596 0.108 0.403 0.056 -0.373 0.877 RESID 599 (Y): 3.736 0.088 -2.852 -0.716 -1.400 0.800 RESID 600 (L): 1.189 -0.236 -2.111 -0.592 -0.080 -0.208 RESID 601 (S): 1.385 0.096 3.706 -0.806 -0.142 0.530 RESID 602 (D): 0.533 0.131 -2.380 -1.304 -1.247 0.686 RESID 603 (R): -4.055 0.129 -1.367 -1.118 -0.651 -0.252 DATA CS_STAT_INFO N RMS: 2.675 ppm Count: 125 Average Difference: -0.518 +/- 2.635 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 132 Average Difference: -0.080 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 1.733 ppm Count: 126 Average Difference: -0.083 +/- 1.738 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 131 Average Difference: 0.433 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 1.613 ppm Count: 125 Average Difference: 0.360 +/- 1.579 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 125 Average Difference: -0.126 +/- 0.569 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 5.000 -0.185 RESID 473 (N): CA 52.204 52.204 53.545 -1.341 RESID 473 (N): CB 38.371 38.371 39.357 -0.986 RESID 474 (K): N 122.150 122.150 121.216 0.934 RESID 474 (K): HA 4.375 4.375 4.788 -0.413 RESID 474 (K): C 174.965 174.965 175.669 -0.704 RESID 474 (K): CA 55.944 55.944 55.548 0.396 RESID 474 (K): CB 32.405 32.405 35.620 -3.215 RESID 474 (K): H 8.586 8.586 8.727 -0.141 RESID 475 (R): N 122.278 122.278 122.483 -0.205 RESID 475 (R): HA 4.374 4.374 4.956 -0.582 RESID 475 (R): C 176.695 176.695 174.614 2.081 RESID 475 (R): CA 55.944 55.944 55.189 0.755 RESID 475 (R): CB 30.164 30.164 32.630 -2.466 RESID 475 (R): H 8.662 8.662 8.835 -0.173 RESID 476 (M): N 122.046 122.046 120.646 1.400 RESID 476 (M): HA 4.496 4.496 4.595 -0.099 RESID 476 (M): C 176.359 176.359 174.456 1.903 RESID 476 (M): CA 54.537 54.537 54.766 -0.229 RESID 476 (M): CB 32.509 32.509 35.269 -2.760 RESID 476 (M): H 8.490 8.490 8.412 0.078 RESID 477 (K): N 123.768 123.768 123.361 0.407 RESID 477 (K): HA 4.384 4.384 4.703 -0.319 RESID 477 (K): C 176.015 176.015 174.939 1.076 RESID 477 (K): CA 55.834 55.834 56.031 -0.196 RESID 477 (K): CB 32.107 32.107 32.239 -0.132 RESID 477 (K): H 8.472 8.472 8.295 0.177 RESID 478 (V): N 122.460 122.460 119.588 2.872 RESID 478 (V): HA 4.054 4.054 4.431 -0.377 RESID 478 (V): C 176.320 176.320 174.587 1.733 RESID 478 (V): CA 61.337 61.337 60.420 0.917 RESID 478 (V): CB 32.275 32.275 34.558 -2.283 RESID 478 (V): H 8.230 8.230 7.895 0.335 RESID 479 (K): N 126.119 126.119 120.832 5.287 RESID 479 (K): HA 4.365 4.365 4.516 -0.151 RESID 479 (K): C 175.605 175.605 175.272 0.333 RESID 479 (K): CA 55.006 55.006 55.223 -0.217 RESID 479 (K): CB 32.098 32.098 33.442 -1.344 RESID 479 (K): H 8.453 8.453 8.194 0.259 RESID 480 (H): N 121.065 121.065 118.864 2.201 RESID 480 (H): HA 4.713 4.713 4.773 -0.060 RESID 480 (H): C 175.937 175.937 174.287 1.650 RESID 480 (H): CA 54.537 54.537 55.090 -0.554 RESID 480 (H): CB 30.047 30.047 31.977 -1.930 RESID 480 (H): H 8.559 8.559 8.591 -0.032 RESID 481 (D): HA 4.392 4.392 4.571 -0.179 RESID 481 (D): C 174.413 174.413 175.913 -1.500 RESID 481 (D): CA 52.907 52.907 54.685 -1.778 RESID 481 (D): CB 39.543 39.543 40.719 -1.176 RESID 482 (D): N 118.362 118.362 117.858 0.504 RESID 482 (D): HA 4.710 4.710 4.460 0.250 RESID 482 (D): C 175.104 175.104 175.144 -0.040 RESID 482 (D): CA 53.376 53.376 53.827 -0.451 RESID 482 (D): CB 39.308 39.308 39.368 -0.060 RESID 482 (D): H 8.216 8.216 8.385 -0.169 RESID 483 (H): N 113.578 113.578 112.844 0.734 RESID 483 (H): HA 5.886 5.886 5.401 0.485 RESID 483 (H): C 175.274 175.274 172.861 2.413 RESID 483 (H): CA 55.241 55.241 55.206 0.035 RESID 483 (H): CB 32.040 32.040 31.632 0.408 RESID 483 (H): H 7.692 7.692 7.111 0.581 RESID 484 (Y): N 116.271 116.271 114.593 1.678 RESID 484 (Y): HA 5.003 5.003 4.937 0.066 RESID 484 (Y): C 180.038 180.038 173.936 6.102 RESID 484 (Y): CA 55.241 55.241 55.849 -0.608 RESID 484 (Y): CB 39.777 39.777 40.723 -0.946 RESID 484 (Y): H 8.493 8.493 8.822 -0.329 RESID 485 (E): N 120.840 120.840 121.320 -0.480 RESID 485 (E): HA 5.301 5.301 4.821 0.480 RESID 485 (E): C 174.101 174.101 175.455 -1.354 RESID 485 (E): CA 54.772 54.772 55.742 -0.970 RESID 485 (E): CB 31.337 31.337 31.025 0.312 RESID 485 (E): H 8.873 8.873 8.773 0.100 RESID 486 (L): N 125.807 125.807 127.949 -2.142 RESID 486 (L): HA 4.762 4.762 4.836 -0.074 RESID 486 (L): C 175.613 175.613 174.888 0.725 RESID 486 (L): CA 53.645 53.645 53.896 -0.251 RESID 486 (L): CB 45.873 45.873 44.563 1.310 RESID 486 (L): H 8.957 8.957 8.889 0.068 RESID 487 (I): N 125.332 125.332 128.050 -2.718 RESID 487 (I): HA 5.007 5.007 4.449 0.558 RESID 487 (I): C 174.543 174.543 175.600 -1.057 RESID 487 (I): CA 59.695 59.695 61.345 -1.650 RESID 487 (I): CB 37.433 37.433 38.237 -0.805 RESID 487 (I): H 8.549 8.549 8.573 -0.024 RESID 488 (V): N 129.307 129.307 128.332 0.975 RESID 488 (V): HA 4.304 4.304 4.130 0.174 RESID 488 (V): C 176.678 176.678 175.052 1.626 RESID 488 (V): CA 60.868 60.868 60.823 0.045 RESID 488 (V): CB 33.681 33.681 34.417 -0.736 RESID 488 (V): H 9.456 9.456 8.615 0.841 RESID 489 (D): N 128.884 128.884 128.010 0.874 RESID 489 (D): HA 4.301 4.301 4.278 0.023 RESID 489 (D): C 176.084 176.084 176.649 -0.565 RESID 489 (D): CA 54.537 54.537 54.751 -0.214 RESID 489 (D): CB 39.074 39.074 39.981 -0.907 RESID 489 (D): H 9.144 9.144 9.071 0.073 RESID 490 (G): N 102.410 102.410 104.800 -2.390 RESID 490 (G): C 175.998 175.998 174.263 1.735 RESID 490 (G): CA 44.818 44.818 45.158 -0.340 RESID 490 (G): H 8.210 8.210 8.197 0.013 RESID 491 (R): N 122.605 122.605 121.849 0.756 RESID 491 (R): HA 4.597 4.597 4.488 0.109 RESID 491 (R): C 173.256 173.256 175.326 -2.070 RESID 491 (R): CA 53.610 53.610 55.044 -1.434 RESID 491 (R): CB 32.040 32.040 31.313 0.727 RESID 491 (R): H 7.938 7.938 7.683 0.255 RESID 492 (V): N 123.769 123.769 123.730 0.039 RESID 492 (V): HA 4.128 4.128 3.822 0.306 RESID 492 (V): C 173.470 173.470 175.151 -1.681 RESID 492 (V): CA 62.210 62.210 62.470 -0.260 RESID 492 (V): CB 32.040 32.040 31.519 0.521 RESID 492 (V): H 8.157 8.157 8.471 -0.314 RESID 493 (Y): N 124.842 124.842 127.319 -2.477 RESID 493 (Y): HA 4.632 4.632 4.721 -0.089 RESID 493 (Y): C 174.288 174.288 175.512 -1.224 RESID 493 (Y): CA 56.308 56.308 54.069 2.239 RESID 493 (Y): CB 40.481 40.481 38.801 1.679 RESID 493 (Y): H 8.981 8.981 8.791 0.190 RESID 494 (Y): N 120.511 120.511 123.708 -3.197 RESID 494 (Y): HA 4.763 4.763 4.958 -0.195 RESID 494 (Y): C 173.811 173.811 175.859 -2.048 RESID 494 (Y): CA 56.764 56.764 57.970 -1.206 RESID 494 (Y): CB 38.722 38.722 37.672 1.050 RESID 494 (Y): H 9.235 9.235 8.472 0.763 RESID 495 (I): N 124.930 124.930 123.480 1.450 RESID 495 (I): HA 4.780 4.780 4.784 -0.004 RESID 495 (I): C 174.764 174.764 175.633 -0.869 RESID 495 (I): CA 57.714 57.714 59.330 -1.616 RESID 495 (I): CB 36.729 36.729 40.236 -3.507 RESID 495 (I): H 9.136 9.136 9.181 -0.045 RESID 496 (C): N 127.535 127.535 127.722 -0.187 RESID 496 (C): HA 4.745 4.745 4.923 -0.178 RESID 496 (C): C 176.128 176.128 176.991 -0.863 RESID 496 (C): CA 60.574 60.574 58.895 1.679 RESID 496 (C): CB 29.227 29.227 28.078 1.149 RESID 496 (C): H 9.016 9.016 8.651 0.365 RESID 497 (I): N 129.645 129.645 126.488 3.157 RESID 497 (I): HA 4.176 4.176 4.198 -0.022 RESID 497 (I): C 177.925 177.925 176.775 1.150 RESID 497 (I): CA 63.447 63.447 64.614 -1.167 RESID 497 (I): CB 39.543 39.543 37.793 1.750 RESID 497 (I): H 8.295 8.295 8.382 -0.087 RESID 498 (V): N 123.791 123.791 122.054 1.737 RESID 498 (V): HA 3.939 3.939 3.749 0.190 RESID 498 (V): C 176.127 176.127 177.401 -1.274 RESID 498 (V): CA 64.619 64.619 65.655 -1.036 RESID 498 (V): CB 32.275 32.275 31.557 0.718 RESID 498 (V): H 8.993 8.993 8.221 0.772 RESID 499 (C): N 117.267 117.267 112.144 5.123 RESID 499 (C): HA 5.157 5.157 4.860 0.297 RESID 499 (C): C 177.106 177.106 174.912 2.194 RESID 499 (C): CA 57.820 57.820 57.653 0.167 RESID 499 (C): CB 31.571 31.571 29.178 2.393 RESID 499 (C): H 8.307 8.307 7.958 0.349 RESID 500 (K): N 117.950 117.950 118.871 -0.921 RESID 500 (K): HA 4.306 4.306 4.069 0.237 RESID 500 (K): C 175.869 175.869 175.448 0.421 RESID 500 (K): CA 57.585 57.585 57.257 0.328 RESID 500 (K): CB 28.289 28.289 29.708 -1.419 RESID 500 (K): H 8.169 8.169 8.184 -0.015 RESID 501 (R): N 121.270 121.270 119.680 1.590 RESID 501 (R): HA 4.090 4.090 4.191 -0.101 RESID 501 (R): C 175.587 175.587 175.714 -0.127 RESID 501 (R): CA 58.289 58.289 55.881 2.408 RESID 501 (R): CB 29.694 29.694 31.183 -1.490 RESID 501 (R): H 8.071 8.071 7.761 0.310 RESID 502 (S): N 112.997 112.997 117.736 -4.739 RESID 502 (S): HA 5.003 5.003 4.709 0.294 RESID 502 (S): C 174.417 174.417 173.222 1.195 RESID 502 (S): CA 55.475 55.475 57.268 -1.793 RESID 502 (S): CB 65.088 65.088 64.400 0.688 RESID 502 (S): H 7.553 7.553 8.238 -0.685 RESID 503 (Y): N 121.115 121.115 122.028 -0.913 RESID 503 (Y): HA 4.996 4.996 4.596 0.400 RESID 503 (Y): C 173.707 173.707 175.092 -1.385 RESID 503 (Y): CA 57.585 57.585 57.935 -0.350 RESID 503 (Y): CB 42.244 42.244 41.862 0.382 RESID 503 (Y): H 8.958 8.958 8.566 0.392 RESID 504 (V): N 119.390 119.390 120.113 -0.723 RESID 504 (V): HA 4.376 4.376 4.085 0.291 RESID 504 (V): C 176.390 176.390 176.091 0.299 RESID 504 (V): CA 62.275 62.275 63.568 -1.293 RESID 504 (V): CB 33.025 33.025 32.627 0.398 RESID 504 (V): H 9.988 9.988 8.568 1.420 RESID 505 (C): N 113.800 113.800 116.720 -2.920 RESID 505 (C): HA 4.998 4.998 4.737 0.261 RESID 505 (C): C 176.603 176.603 175.137 1.466 RESID 505 (C): CA 56.647 56.647 57.586 -0.939 RESID 505 (C): CB 38.406 38.406 31.311 7.095 RESID 505 (C): H 7.518 7.518 7.826 -0.308 RESID 506 (L): N 129.535 129.535 124.550 4.985 RESID 506 (L): HA 3.325 3.325 3.607 -0.282 RESID 506 (L): C 174.727 174.727 177.805 -3.078 RESID 506 (L): CA 56.647 56.647 57.945 -1.298 RESID 506 (L): CB 39.308 39.308 41.263 -1.955 RESID 506 (L): H 8.602 8.602 8.789 -0.187 RESID 507 (T): N 108.833 108.833 110.786 -1.953 RESID 507 (T): HA 3.820 3.820 3.857 -0.037 RESID 507 (T): C 178.905 178.905 176.771 2.134 RESID 507 (T): CA 64.150 64.150 66.207 -2.058 RESID 507 (T): CB 66.260 66.260 67.845 -1.585 RESID 507 (T): H 8.087 8.087 8.129 -0.042 RESID 508 (S): N 119.009 119.009 118.333 0.676 RESID 508 (S): HA 4.123 4.123 4.089 0.034 RESID 508 (S): C 178.467 178.467 175.904 2.563 RESID 508 (S): CA 59.461 59.461 61.138 -1.677 RESID 508 (S): CB 62.978 62.978 62.841 0.137 RESID 508 (S): H 7.230 7.230 7.514 -0.284 RESID 509 (L): N 127.365 127.365 123.811 3.554 RESID 509 (L): HA 3.216 3.216 3.484 -0.268 RESID 509 (L): C 176.740 176.740 177.555 -0.815 RESID 509 (L): CA 57.351 57.351 57.909 -0.558 RESID 509 (L): CB 39.074 39.074 41.674 -2.600 RESID 509 (L): H 7.114 7.114 7.174 -0.060 RESID 510 (R): N 119.955 119.955 118.292 1.663 RESID 510 (R): HA 3.843 3.843 3.909 -0.066 RESID 510 (R): C 178.472 178.472 178.971 -0.499 RESID 510 (R): CA 61.766 61.766 57.986 3.780 RESID 510 (R): CB 28.992 28.992 28.851 0.141 RESID 510 (R): H 8.100 8.100 8.313 -0.213 RESID 511 (R): N 120.947 120.947 118.478 2.469 RESID 511 (R): HA 4.078 4.078 3.929 0.149 RESID 511 (R): C 178.262 178.262 178.436 -0.174 RESID 511 (R): CA 59.054 59.054 58.951 0.103 RESID 511 (R): CB 29.695 29.695 29.989 -0.294 RESID 511 (R): H 7.802 7.802 7.700 0.102 RESID 512 (H): N 116.820 116.820 118.761 -1.941 RESID 512 (H): HA 4.219 4.219 4.241 -0.022 RESID 512 (H): C 178.069 178.069 177.098 0.971 RESID 512 (H): CA 57.507 57.507 58.764 -1.258 RESID 512 (H): CB 27.390 27.390 29.916 -2.526 RESID 512 (H): H 7.809 7.809 7.979 -0.170 RESID 513 (F): N 118.415 118.415 120.651 -2.236 RESID 513 (F): HA 3.620 3.620 3.942 -0.322 RESID 513 (F): C 176.026 176.026 176.594 -0.568 RESID 513 (F): CA 61.102 61.102 61.497 -0.395 RESID 513 (F): CB 38.996 38.996 38.958 0.038 RESID 513 (F): H 8.898 8.898 8.833 0.065 RESID 514 (N): N 114.080 114.080 119.040 -4.960 RESID 514 (N): HA 4.988 4.988 4.310 0.678 RESID 514 (N): C 176.236 176.236 177.266 -1.030 RESID 514 (N): CA 55.006 55.006 55.696 -0.690 RESID 514 (N): CB 40.129 40.129 38.510 1.619 RESID 514 (N): H 8.678 8.678 7.660 1.018 RESID 515 (I): N 114.035 114.035 117.995 -3.960 RESID 515 (I): HA 2.997 2.997 3.300 -0.303 RESID 515 (I): C 176.292 176.292 176.218 0.074 RESID 515 (I): CA 63.447 63.447 63.639 -0.192 RESID 515 (I): CB 37.198 37.198 37.465 -0.267 RESID 515 (I): H 7.919 7.919 7.832 0.087 RESID 516 (H): N 113.136 113.136 117.696 -4.560 RESID 516 (H): HA 4.767 4.767 4.619 0.148 RESID 516 (H): C 175.870 175.870 177.171 -1.301 RESID 516 (H): CA 54.542 54.542 58.178 -3.635 RESID 516 (H): CB 27.585 27.585 30.124 -2.539 RESID 516 (H): H 7.170 7.170 7.602 -0.432 RESID 517 (S): N 112.852 112.852 114.185 -1.333 RESID 517 (S): HA 4.359 4.359 4.363 -0.004 RESID 517 (S): C 177.067 177.067 175.481 1.586 RESID 517 (S): CA 58.758 58.758 59.517 -0.758 RESID 517 (S): CB 63.447 63.447 64.340 -0.893 RESID 517 (S): H 7.886 7.886 7.749 0.137 RESID 518 (W): N 122.824 122.824 120.084 2.740 RESID 518 (W): HA 4.005 4.005 4.429 -0.424 RESID 518 (W): C 175.133 175.133 176.389 -1.256 RESID 518 (W): CA 57.820 57.820 58.843 -1.023 RESID 518 (W): CB 25.710 25.710 26.581 -0.871 RESID 518 (W): H 9.274 9.274 7.787 1.487 RESID 519 (E): N 119.673 119.673 114.834 4.839 RESID 519 (E): HA 4.042 4.042 4.141 -0.099 RESID 519 (E): C 175.353 175.353 176.616 -1.263 RESID 519 (E): CA 58.758 58.758 57.929 0.829 RESID 519 (E): CB 29.695 29.695 30.127 -0.432 RESID 519 (E): H 7.828 7.828 7.922 -0.094 RESID 520 (K): N 118.358 118.358 119.510 -1.152 RESID 520 (K): HA 4.544 4.544 4.396 0.148 RESID 520 (K): C 178.036 178.036 174.800 3.236 RESID 520 (K): CA 53.845 53.845 54.872 -1.027 RESID 520 (K): CB 34.385 34.385 34.057 0.327 RESID 520 (K): H 9.085 9.085 7.988 1.097 RESID 521 (K): N 118.859 118.859 122.891 -4.032 RESID 521 (K): HA 4.658 4.658 4.276 0.382 RESID 521 (K): C 175.168 175.168 175.816 -0.648 RESID 521 (K): CA 54.537 54.537 55.638 -1.101 RESID 521 (K): CB 35.323 35.323 33.963 1.360 RESID 521 (K): H 8.238 8.238 8.199 0.039 RESID 522 (Y): N 117.305 117.305 121.049 -3.744 RESID 522 (Y): HA 5.028 5.028 4.860 0.168 RESID 522 (Y): C 175.016 175.016 173.599 1.417 RESID 522 (Y): CA 54.537 54.537 54.988 -0.451 RESID 522 (Y): CB 37.198 37.198 38.143 -0.945 RESID 522 (Y): H 7.788 7.788 8.418 -0.630 RESID 523 (P): HA 5.026 5.026 4.908 0.118 RESID 523 (P): CA 61.806 61.806 62.094 -0.288 RESID 523 (P): CB 31.839 31.839 32.685 -0.847 RESID 524 (C): N 126.569 126.569 121.362 5.207 RESID 524 (C): HA 4.739 4.739 4.674 0.065 RESID 524 (C): C 176.841 176.841 176.494 0.347 RESID 524 (C): CA 60.290 60.290 57.289 3.001 RESID 524 (C): CB 29.344 29.344 30.221 -0.877 RESID 524 (C): H 9.210 9.210 8.396 0.814 RESID 525 (R): N 130.294 130.294 120.729 9.565 RESID 525 (R): HA 4.285 4.285 4.240 0.045 RESID 525 (R): C 176.390 176.390 176.851 -0.461 RESID 525 (R): CA 58.043 58.043 57.404 0.639 RESID 525 (R): CB 27.576 27.576 29.823 -2.247 RESID 525 (R): H 9.724 9.724 8.561 1.163 RESID 526 (Y): N 122.622 122.622 119.405 3.217 RESID 526 (Y): HA 4.517 4.517 4.281 0.236 RESID 526 (Y): C 176.659 176.659 175.773 0.886 RESID 526 (Y): CA 58.054 58.054 58.468 -0.414 RESID 526 (Y): CB 37.628 37.628 37.844 -0.217 RESID 526 (Y): H 10.439 10.439 8.197 2.242 RESID 527 (C): N 122.873 122.873 114.509 8.364 RESID 527 (C): HA 5.153 5.153 4.892 0.261 RESID 527 (C): C 175.243 175.243 173.971 1.272 RESID 527 (C): CA 58.148 58.148 55.973 2.175 RESID 527 (C): CB 30.164 30.164 31.605 -1.442 RESID 527 (C): H 8.462 8.462 7.415 1.047 RESID 528 (E): N 115.906 115.906 118.092 -2.186 RESID 528 (E): HA 4.453 4.453 4.240 0.213 RESID 528 (E): C 173.484 173.484 176.359 -2.875 RESID 528 (E): CA 57.390 57.390 56.020 1.370 RESID 528 (E): CB 29.608 29.608 29.258 0.350 RESID 528 (E): H 8.704 8.704 8.455 0.249 RESID 529 (K): N 125.068 125.068 121.757 3.311 RESID 529 (K): HA 4.041 4.041 4.261 -0.220 RESID 529 (K): C 176.881 176.881 174.573 2.308 RESID 529 (K): CA 57.585 57.585 56.771 0.814 RESID 529 (K): CB 33.212 33.212 33.215 -0.003 RESID 529 (K): H 8.696 8.696 7.529 1.167 RESID 530 (V): N 119.525 119.525 123.100 -3.575 RESID 530 (V): HA 4.541 4.541 4.338 0.203 RESID 530 (V): C 175.118 175.118 175.477 -0.359 RESID 530 (V): CA 60.633 60.633 61.575 -0.942 RESID 530 (V): CB 34.150 34.150 34.154 -0.004 RESID 530 (V): H 8.054 8.054 8.295 -0.241 RESID 531 (F): N 122.568 122.568 125.578 -3.010 RESID 531 (F): C 174.185 174.185 173.969 0.216 RESID 531 (F): CA 55.586 55.586 54.554 1.032 RESID 531 (F): CB 41.184 41.184 40.912 0.272 RESID 531 (F): H 8.167 8.167 8.422 -0.255 RESID 532 (P): HA 4.359 4.359 4.062 0.297 RESID 532 (P): CA 62.216 62.216 62.653 -0.437 RESID 532 (P): CB 29.930 29.930 31.883 -1.953 RESID 533 (L): N 122.335 122.335 118.148 4.187 RESID 533 (L): HA 4.086 4.086 3.915 0.171 RESID 533 (L): C 175.091 175.091 176.290 -1.199 RESID 533 (L): CA 55.006 55.006 53.088 1.918 RESID 533 (L): CB 43.529 43.529 44.430 -0.901 RESID 533 (L): H 6.587 6.587 7.351 -0.764 RESID 534 (A): N 126.722 126.722 126.078 0.644 RESID 534 (A): HA 2.993 2.993 3.668 -0.675 RESID 534 (A): C 175.439 175.439 179.240 -3.801 RESID 534 (A): CA 54.537 54.537 55.034 -0.497 RESID 534 (A): CB 18.452 18.452 17.574 0.878 RESID 534 (A): H 7.698 7.698 7.970 -0.272 RESID 535 (E): N 119.354 119.354 119.186 0.168 RESID 535 (E): HA 4.675 4.675 4.079 0.596 RESID 535 (E): C 180.126 180.126 178.847 1.279 RESID 535 (E): CA 58.526 58.526 59.904 -1.378 RESID 535 (E): H 9.535 9.535 8.666 0.869 RESID 536 (Y): N 114.592 114.592 117.333 -2.741 RESID 536 (Y): HA 4.368 4.368 4.316 0.052 RESID 536 (Y): C 178.004 178.004 178.768 -0.764 RESID 536 (Y): CA 56.179 56.179 58.781 -2.602 RESID 536 (Y): CB 35.556 35.556 37.235 -1.679 RESID 536 (Y): H 6.552 6.552 8.001 -1.449 RESID 537 (R): N 119.820 119.820 120.034 -0.214 RESID 537 (R): HA 3.209 3.209 4.355 -1.146 RESID 537 (R): C 179.469 179.469 178.714 0.755 RESID 537 (R): CA 59.131 59.131 59.047 0.084 RESID 537 (R): CB 27.179 27.179 29.507 -2.328 RESID 537 (R): H 7.016 7.016 7.665 -0.648 RESID 538 (T): N 120.080 120.080 117.582 2.498 RESID 538 (T): HA 3.939 3.939 4.178 -0.239 RESID 538 (T): C 177.538 177.538 176.869 0.669 RESID 538 (T): CA 66.026 66.026 66.929 -0.903 RESID 538 (T): CB 66.964 66.964 68.475 -1.511 RESID 538 (T): H 8.410 8.410 8.536 -0.126 RESID 539 (K): N 117.252 117.252 119.717 -2.465 RESID 539 (K): HA 4.054 4.054 4.201 -0.147 RESID 539 (K): C 176.139 176.139 179.243 -3.104 RESID 539 (K): CA 57.116 57.116 58.493 -1.377 RESID 539 (K): CB 31.859 31.859 31.824 0.035 RESID 539 (K): H 8.012 8.012 8.638 -0.626 RESID 540 (H): N 118.983 118.983 119.777 -0.794 RESID 540 (H): HA 4.548 4.548 4.383 0.165 RESID 540 (H): C 179.568 179.568 177.503 2.065 RESID 540 (H): CA 58.758 58.758 59.873 -1.115 RESID 540 (H): CB 28.260 28.260 30.270 -2.010 RESID 540 (H): H 7.536 7.536 8.211 -0.675 RESID 541 (E): N 122.073 122.073 119.972 2.101 RESID 541 (E): HA 4.215 4.215 4.506 -0.291 RESID 541 (E): C 177.829 177.829 178.993 -1.164 RESID 541 (E): CA 61.181 61.181 59.496 1.685 RESID 541 (E): CB 29.712 29.712 29.880 -0.168 RESID 541 (E): H 9.540 9.540 8.584 0.956 RESID 542 (I): N 121.307 121.307 119.794 1.513 RESID 542 (I): HA 4.335 4.335 3.900 0.435 RESID 542 (I): C 179.666 179.666 177.822 1.844 RESID 542 (I): CA 61.806 61.806 65.282 -3.476 RESID 542 (I): CB 36.729 36.729 38.114 -1.385 RESID 542 (I): H 8.275 8.275 8.486 -0.211 RESID 543 (H): N 118.514 118.514 119.476 -0.962 RESID 543 (H): HA 4.257 4.257 4.436 -0.179 RESID 543 (H): C 178.283 178.283 176.740 1.543 RESID 543 (H): CA 58.758 58.758 59.074 -0.316 RESID 543 (H): CB 26.882 26.882 29.662 -2.780 RESID 543 (H): H 7.744 7.744 7.740 0.004 RESID 544 (H): N 115.805 115.805 116.528 -0.723 RESID 544 (H): HA 4.317 4.317 4.367 -0.050 RESID 544 (H): C 178.058 178.058 176.953 1.105 RESID 544 (H): CA 58.054 58.054 58.669 -0.615 RESID 544 (H): CB 36.882 36.882 30.119 6.763 RESID 544 (H): H 7.537 7.537 7.616 -0.079 RESID 545 (T): N 109.469 109.469 111.242 -1.773 RESID 545 (T): HA 4.184 4.184 4.152 0.032 RESID 545 (T): C 177.277 177.277 176.215 1.062 RESID 545 (T): CA 62.509 62.509 63.485 -0.976 RESID 545 (T): CB 68.839 68.839 70.058 -1.220 RESID 545 (T): H 7.991 7.991 8.131 -0.140 RESID 546 (G): N 113.407 113.407 110.610 2.797 RESID 546 (G): C 177.501 177.501 173.862 3.639 RESID 546 (G): CA 44.935 44.935 45.098 -0.163 RESID 546 (G): H 8.530 8.530 8.213 0.317 RESID 547 (E): N 123.901 123.901 120.526 3.375 RESID 547 (E): HA 3.913 3.913 4.111 -0.198 RESID 547 (E): C 173.687 173.687 176.239 -2.552 RESID 547 (E): CA 56.413 56.413 56.761 -0.348 RESID 547 (E): CB 29.123 29.123 30.500 -1.377 RESID 547 (E): H 7.301 7.301 7.630 -0.329 RESID 548 (R): N 128.505 128.505 127.131 1.374 RESID 548 (R): HA 4.444 4.444 4.344 0.100 RESID 548 (R): C 175.180 175.180 176.628 -1.448 RESID 548 (R): CA 55.059 55.059 56.982 -1.923 RESID 548 (R): CB 29.227 29.227 29.666 -0.439 RESID 548 (R): H 8.752 8.752 8.672 0.080 RESID 549 (R): N 121.815 121.815 121.834 -0.019 RESID 549 (R): HA 4.205 4.205 4.639 -0.434 RESID 549 (R): C 175.850 175.850 176.106 -0.256 RESID 549 (R): CA 57.350 57.350 55.887 1.463 RESID 549 (R): CB 32.980 32.980 32.893 0.087 RESID 549 (R): H 9.440 9.440 8.907 0.533 RESID 550 (Y): N 116.087 116.087 119.798 -3.711 RESID 550 (Y): C 176.129 176.129 175.010 1.119 RESID 550 (Y): CA 58.169 58.169 57.573 0.596 RESID 550 (Y): CB 38.994 38.994 38.192 0.802 RESID 550 (Y): H 8.287 8.287 8.255 0.032 RESID 551 (Q): N 125.096 125.096 124.827 0.269 RESID 551 (Q): HA 5.275 5.275 5.220 0.055 RESID 551 (Q): C 175.080 175.080 174.878 0.202 RESID 551 (Q): CA 53.610 53.610 54.180 -0.570 RESID 551 (Q): CB 31.152 31.152 32.374 -1.222 RESID 551 (Q): H 9.656 9.656 9.352 0.304 RESID 552 (C): N 128.697 128.697 125.843 2.854 RESID 552 (C): HA 4.584 4.584 4.774 -0.190 RESID 552 (C): C 175.231 175.231 175.284 -0.053 RESID 552 (C): CA 59.461 59.461 60.130 -0.669 RESID 552 (C): CB 29.695 29.695 28.478 1.217 RESID 552 (C): H 9.427 9.427 9.306 0.121 RESID 553 (L): N 130.168 130.168 125.579 4.589 RESID 553 (L): HA 4.396 4.396 4.486 -0.090 RESID 553 (L): C 177.402 177.402 178.066 -0.664 RESID 553 (L): CA 55.710 55.710 56.200 -0.490 RESID 553 (L): CB 40.246 40.246 42.149 -1.903 RESID 553 (L): H 8.632 8.632 9.068 -0.436 RESID 554 (A): N 125.048 125.048 123.206 1.842 RESID 554 (A): HA 4.295 4.295 4.129 0.166 RESID 554 (A): C 177.657 177.657 178.118 -0.461 RESID 554 (A): CA 53.610 53.610 54.284 -0.674 RESID 554 (A): CB 16.577 16.577 18.822 -2.245 RESID 554 (A): H 8.847 8.847 8.230 0.617 RESID 555 (C): N 113.388 113.388 112.642 0.746 RESID 555 (C): HA 5.299 5.299 4.986 0.313 RESID 555 (C): C 178.854 178.854 175.836 3.018 RESID 555 (C): CA 57.820 57.820 57.216 0.604 RESID 555 (C): CB 31.665 31.665 29.460 2.205 RESID 555 (C): H 8.146 8.146 7.811 0.335 RESID 556 (G): N 114.264 114.264 109.735 4.529 RESID 556 (G): C 176.084 176.084 174.729 1.355 RESID 556 (G): CA 45.639 45.639 45.564 0.075 RESID 556 (G): H 8.104 8.104 8.502 -0.398 RESID 557 (K): N 123.318 123.318 121.162 2.156 RESID 557 (K): HA 4.110 4.110 4.118 -0.008 RESID 557 (K): C 174.300 174.300 175.700 -1.400 RESID 557 (K): CA 57.585 57.585 56.795 0.790 RESID 557 (K): CB 33.447 33.447 33.057 0.390 RESID 557 (K): H 8.043 8.043 7.599 0.444 RESID 558 (S): N 115.947 115.947 116.411 -0.464 RESID 558 (S): HA 5.661 5.661 5.143 0.518 RESID 558 (S): C 174.321 174.321 173.436 0.885 RESID 558 (S): CA 56.179 56.179 57.142 -0.963 RESID 558 (S): CB 65.088 65.088 65.371 -0.283 RESID 558 (S): H 7.864 7.864 8.144 -0.280 RESID 559 (F): N 117.815 117.815 120.613 -2.798 RESID 559 (F): HA 4.781 4.781 4.814 -0.033 RESID 559 (F): C 173.632 173.632 175.947 -2.315 RESID 559 (F): CA 56.687 56.687 57.025 -0.338 RESID 559 (F): CB 44.232 44.232 42.107 2.125 RESID 559 (F): H 9.488 9.488 8.968 0.520 RESID 560 (I): N 118.092 118.092 120.015 -1.923 RESID 560 (I): HA 4.470 4.470 4.237 0.233 RESID 560 (I): C 175.986 175.986 174.585 1.401 RESID 560 (I): CA 62.040 62.040 62.892 -0.852 RESID 560 (I): CB 39.308 39.308 38.394 0.914 RESID 560 (I): H 9.306 9.306 8.541 0.765 RESID 561 (N): N 114.751 114.751 112.351 2.400 RESID 561 (N): HA 4.683 4.683 4.994 -0.311 RESID 561 (N): C 175.350 175.350 174.382 0.968 RESID 561 (N): CA 50.797 50.797 51.685 -0.888 RESID 561 (N): CB 39.777 39.777 40.061 -0.284 RESID 561 (N): H 7.387 7.387 7.619 -0.232 RESID 562 (Y): N 118.833 118.833 120.484 -1.651 RESID 562 (Y): C 172.730 172.730 176.847 -4.117 RESID 562 (Y): CA 59.907 59.907 62.016 -2.108 RESID 562 (Y): CB 38.480 38.480 38.011 0.469 RESID 562 (Y): H 8.243 8.243 8.350 -0.107 RESID 563 (Q): N 119.525 119.525 118.117 1.408 RESID 563 (Q): HA 3.720 3.720 3.894 -0.174 RESID 563 (Q): C 176.326 176.326 178.261 -1.935 RESID 563 (Q): CA 61.102 61.102 59.639 1.463 RESID 563 (Q): CB 25.450 25.450 27.680 -2.230 RESID 563 (Q): H 8.524 8.524 8.355 0.169 RESID 564 (F): N 118.625 118.625 118.968 -0.343 RESID 564 (F): HA 4.427 4.427 4.106 0.321 RESID 564 (F): C 179.429 179.429 177.440 1.989 RESID 564 (F): CA 59.461 59.461 60.776 -1.315 RESID 564 (F): CB 38.488 38.488 38.651 -0.163 RESID 564 (F): H 8.904 8.904 8.868 0.036 RESID 565 (M): N 120.996 120.996 119.234 1.762 RESID 565 (M): HA 3.720 3.720 2.973 0.747 RESID 565 (M): C 178.642 178.642 177.408 1.234 RESID 565 (M): CA 58.037 58.037 57.831 0.206 RESID 565 (M): H 7.153 7.153 7.628 -0.475 RESID 566 (S): N 115.706 115.706 115.244 0.462 RESID 566 (S): HA 3.720 3.720 3.715 0.005 RESID 566 (S): C 176.710 176.710 176.419 0.291 RESID 566 (S): CA 60.633 60.633 61.324 -0.691 RESID 566 (S): CB 62.040 62.040 62.436 -0.396 RESID 566 (S): H 8.918 8.918 8.098 0.820 RESID 567 (S): N 114.335 114.335 117.247 -2.912 RESID 567 (S): HA 4.212 4.212 3.981 0.231 RESID 567 (S): C 176.849 176.849 176.336 0.513 RESID 567 (S): CA 60.868 60.868 61.333 -0.465 RESID 567 (S): CB 61.806 61.806 63.087 -1.281 RESID 567 (S): H 7.933 7.933 7.476 0.457 RESID 568 (H): N 120.659 120.659 121.399 -0.740 RESID 568 (H): HA 4.327 4.327 4.219 0.108 RESID 568 (H): C 177.652 177.652 177.291 0.361 RESID 568 (H): CA 58.992 58.992 59.343 -0.350 RESID 568 (H): CB 27.234 27.234 29.282 -2.048 RESID 568 (H): H 7.594 7.594 7.842 -0.248 RESID 569 (I): N 120.858 120.858 119.796 1.062 RESID 569 (I): HA 3.562 3.562 3.483 0.079 RESID 569 (I): C 175.925 175.925 178.334 -2.409 RESID 569 (I): CA 66.729 66.729 65.089 1.640 RESID 569 (I): CB 37.198 37.198 37.729 -0.531 RESID 569 (I): H 8.640 8.640 7.925 0.715 RESID 570 (K): N 118.876 118.876 120.055 -1.179 RESID 570 (K): HA 4.329 4.329 4.171 0.158 RESID 570 (K): C 178.927 178.927 179.067 -0.140 RESID 570 (K): CA 59.461 59.461 59.466 -0.005 RESID 570 (K): CB 32.743 32.743 32.375 0.368 RESID 570 (K): H 8.463 8.463 7.927 0.536 RESID 571 (S): N 112.612 112.612 114.028 -1.416 RESID 571 (S): HA 4.323 4.323 4.194 0.129 RESID 571 (S): C 179.258 179.258 176.217 3.041 RESID 571 (S): CA 59.930 59.930 61.018 -1.088 RESID 571 (S): CB 62.978 62.978 63.233 -0.255 RESID 571 (S): H 7.997 7.997 7.960 0.037 RESID 572 (V): N 120.208 120.208 120.032 0.176 RESID 572 (V): HA 3.789 3.789 3.741 0.048 RESID 572 (V): C 176.245 176.245 177.069 -0.824 RESID 572 (V): CA 63.916 63.916 64.617 -0.701 RESID 572 (V): CB 31.337 31.337 31.920 -0.583 RESID 572 (V): H 8.615 8.615 7.941 0.674 RESID 573 (H): N 113.735 113.735 115.768 -2.033 RESID 573 (H): HA 5.102 5.102 4.743 0.359 RESID 573 (H): C 177.042 177.042 174.700 2.342 RESID 573 (H): CA 53.376 53.376 55.324 -1.948 RESID 573 (H): CB 28.210 28.210 30.413 -2.203 RESID 573 (H): H 7.067 7.067 7.465 -0.398 RESID 574 (S): N 112.537 112.537 113.226 -0.689 RESID 574 (S): HA 4.421 4.421 4.277 0.144 RESID 574 (S): C 174.525 174.525 173.827 0.698 RESID 574 (S): CA 58.054 58.054 59.300 -1.246 RESID 574 (S): CB 61.102 61.102 61.782 -0.680 RESID 574 (S): H 7.325 7.325 8.042 -0.717 RESID 575 (Q): N 117.032 117.032 117.974 -0.942 RESID 575 (Q): HA 4.659 4.659 4.549 0.110 RESID 575 (Q): C 173.993 173.993 173.670 0.323 RESID 575 (Q): CA 53.376 53.376 54.236 -0.860 RESID 575 (Q): CB 32.743 32.743 32.685 0.057 RESID 575 (Q): H 7.480 7.480 7.241 0.239 RESID 576 (D): N 118.953 118.953 121.509 -2.556 RESID 576 (D): HA 4.992 4.992 4.935 0.057 RESID 576 (D): C 173.387 173.387 176.276 -2.889 RESID 576 (D): CA 50.094 50.094 50.116 -0.022 RESID 576 (D): CB 41.301 41.301 42.005 -0.704 RESID 576 (D): H 8.173 8.173 8.565 -0.392 RESID 577 (P): HA 4.629 4.629 4.577 0.052 RESID 577 (P): CA 63.212 63.212 63.984 -0.772 RESID 577 (P): CB 31.806 31.806 32.490 -0.684 RESID 578 (S): N 114.986 114.986 113.476 1.510 RESID 578 (S): HA 4.820 4.820 4.464 0.356 RESID 578 (S): C 176.301 176.301 175.716 0.585 RESID 578 (S): CA 58.054 58.054 58.662 -0.608 RESID 578 (S): CB 63.447 63.447 63.381 0.066 RESID 578 (S): H 8.387 8.387 8.386 0.001 RESID 579 (G): N 111.279 111.279 110.206 1.073 RESID 579 (G): C 175.262 175.262 174.260 1.002 RESID 579 (G): CA 44.935 44.935 44.804 0.131 RESID 579 (G): H 8.554 8.554 7.493 1.061 RESID 580 (D): N 121.402 121.402 120.429 0.973 RESID 580 (D): HA 4.700 4.700 4.808 -0.108 RESID 580 (D): C 174.329 174.329 176.979 -2.650 RESID 580 (D): CA 53.845 53.845 53.912 -0.067 RESID 580 (D): CB 40.012 40.012 41.180 -1.168 RESID 580 (D): H 8.386 8.386 8.491 -0.105 RESID 581 (S): N 115.668 115.668 115.294 0.374 RESID 581 (S): HA 4.421 4.421 4.500 -0.079 RESID 581 (S): C 176.108 176.108 174.965 1.143 RESID 581 (S): CA 58.054 58.054 58.482 -0.428 RESID 581 (S): CB 63.212 63.212 64.189 -0.977 RESID 581 (S): H 8.015 8.015 8.222 -0.207 RESID 582 (K): N 120.544 120.544 120.310 0.234 RESID 582 (K): HA 4.329 4.329 4.032 0.297 RESID 582 (K): C 174.302 174.302 175.437 -1.135 RESID 582 (K): CA 55.944 55.944 56.941 -0.997 RESID 582 (K): CB 30.868 30.868 30.189 0.679 RESID 582 (K): H 8.453 8.453 8.387 0.066 RESID 583 (L): N 119.514 119.514 118.788 0.726 RESID 583 (L): HA 4.458 4.458 4.427 0.031 RESID 583 (L): C 176.924 176.924 175.226 1.698 RESID 583 (L): CA 54.303 54.303 54.427 -0.124 RESID 583 (L): CB 43.060 43.060 42.336 0.724 RESID 583 (L): H 8.391 8.391 8.580 -0.189 RESID 584 (Y): N 115.291 115.291 113.657 1.634 RESID 584 (Y): HA 5.714 5.714 5.490 0.224 RESID 584 (Y): C 175.675 175.675 173.608 2.067 RESID 584 (Y): CA 54.303 54.303 55.115 -0.812 RESID 584 (Y): CB 42.420 42.420 41.531 0.889 RESID 584 (Y): H 7.625 7.625 7.258 0.367 RESID 585 (R): N 120.321 120.321 120.995 -0.674 RESID 585 (R): HA 4.407 4.407 4.397 0.010 RESID 585 (R): C 172.342 172.342 173.340 -0.998 RESID 585 (R): CA 53.376 53.376 54.444 -1.068 RESID 585 (R): CB 33.916 33.916 34.539 -0.623 RESID 585 (R): H 9.141 9.141 9.268 -0.127 RESID 586 (L): N 129.013 129.013 127.001 2.012 RESID 586 (L): HA 4.768 4.768 4.862 -0.094 RESID 586 (L): C 173.449 173.449 175.116 -1.667 RESID 586 (L): CA 52.438 52.438 54.220 -1.782 RESID 586 (L): CB 41.653 41.653 43.040 -1.387 RESID 586 (L): H 8.581 8.581 8.424 0.157 RESID 587 (H): N 127.447 127.447 125.430 2.017 RESID 587 (H): HA 4.650 4.650 4.959 -0.309 RESID 587 (H): C 175.512 175.512 173.663 1.849 RESID 587 (H): CA 55.544 55.544 54.506 1.038 RESID 587 (H): CB 29.930 29.930 30.994 -1.064 RESID 587 (H): H 9.132 9.132 8.874 0.258 RESID 588 (P): HA 4.441 4.441 4.492 -0.051 RESID 588 (P): CA 62.509 62.509 63.373 -0.864 RESID 588 (P): CB 31.688 31.688 32.506 -0.818 RESID 589 (C): N 124.057 124.057 120.582 3.475 RESID 589 (C): HA 4.275 4.275 4.579 -0.304 RESID 589 (C): C 174.401 174.401 174.814 -0.413 RESID 589 (C): CA 58.289 58.289 57.939 0.350 RESID 589 (C): CB 26.413 26.413 28.994 -2.581 RESID 589 (C): H 9.475 9.475 8.646 0.829 RESID 590 (R): N 130.942 130.942 126.969 3.973 RESID 590 (R): HA 4.689 4.689 4.601 0.088 RESID 590 (R): C 175.091 175.091 176.894 -1.803 RESID 590 (R): CA 55.241 55.241 56.199 -0.958 RESID 590 (R): CB 30.633 30.633 31.265 -0.632 RESID 590 (R): H 7.227 7.227 9.324 -2.097 RESID 591 (S): N 117.243 117.243 115.970 1.273 RESID 591 (S): HA 4.342 4.342 4.335 0.007 RESID 591 (S): C 178.367 178.367 173.881 4.486 RESID 591 (S): CA 59.695 59.695 62.002 -2.307 RESID 591 (S): CB 61.923 61.923 63.778 -1.855 RESID 591 (S): H 9.571 9.571 8.868 0.703 RESID 592 (L): N 121.308 121.308 116.380 4.928 RESID 592 (L): HA 4.778 4.778 4.804 -0.026 RESID 592 (L): C 173.260 173.260 175.094 -1.834 RESID 592 (L): CA 52.846 52.846 53.482 -0.636 RESID 592 (L): CB 45.404 45.404 43.851 1.553 RESID 592 (L): H 7.369 7.369 7.347 0.022 RESID 593 (Q): N 122.109 122.109 120.196 1.913 RESID 593 (Q): HA 4.564 4.564 4.512 0.052 RESID 593 (Q): C 175.827 175.827 175.203 0.624 RESID 593 (Q): CA 54.303 54.303 55.864 -1.562 RESID 593 (Q): CB 26.882 26.882 28.419 -1.537 RESID 593 (Q): H 8.599 8.599 8.394 0.205 RESID 594 (I): N 118.085 118.085 120.036 -1.951 RESID 594 (I): HA 4.755 4.755 4.545 0.210 RESID 594 (I): C 175.093 175.093 174.686 0.407 RESID 594 (I): CA 58.831 58.831 58.847 -0.016 RESID 594 (I): CB 42.591 42.591 41.130 1.462 RESID 594 (I): H 7.635 7.635 8.062 -0.427 RESID 595 (R): N 123.800 123.800 121.626 2.174 RESID 595 (R): HA 4.038 4.038 4.280 -0.242 RESID 595 (R): C 175.440 175.440 175.734 -0.294 RESID 595 (R): CA 56.386 56.386 56.387 -0.001 RESID 595 (R): CB 30.516 30.516 30.541 -0.025 RESID 595 (R): H 9.075 9.075 8.298 0.777 RESID 596 (Q): N 124.290 124.290 122.643 1.647 RESID 596 (Q): HA 4.420 4.420 4.385 0.035 RESID 596 (Q): C 174.630 174.630 174.907 -0.277 RESID 596 (Q): CA 52.907 52.907 54.319 -1.412 RESID 596 (Q): CB 30.164 30.164 28.826 1.337 RESID 596 (Q): H 8.495 8.495 8.398 0.097 RESID 597 (Y): N 121.829 121.829 122.011 -0.182 RESID 597 (Y): HA 4.767 4.767 3.949 0.818 RESID 597 (Y): C 175.453 175.453 176.710 -1.257 RESID 597 (Y): CA 57.467 57.467 58.314 -0.847 RESID 597 (Y): CB 38.839 38.839 38.088 0.751 RESID 597 (Y): H 7.966 7.966 8.251 -0.285 RESID 598 (A): N 129.272 129.272 126.284 2.988 RESID 598 (A): HA 4.191 4.191 3.999 0.192 RESID 598 (A): C 177.425 177.425 177.834 -0.409 RESID 598 (A): CA 54.040 54.040 54.613 -0.573 RESID 598 (A): CB 17.749 17.749 18.424 -0.675 RESID 598 (A): H 9.540 9.540 8.740 0.800 RESID 599 (Y): N 115.845 115.845 110.751 5.094 RESID 599 (Y): HA 4.560 4.560 4.430 0.130 RESID 599 (Y): C 173.276 173.276 176.164 -2.888 RESID 599 (Y): CA 58.172 58.172 57.109 1.062 RESID 599 (Y): CB 36.432 36.432 37.294 -0.862 RESID 599 (Y): H 8.496 8.496 7.592 0.904 RESID 600 (L): N 120.764 120.764 119.053 1.711 RESID 600 (L): HA 4.260 4.260 4.455 -0.195 RESID 600 (L): C 176.164 176.164 178.317 -2.153 RESID 600 (L): CA 54.303 54.303 55.882 -1.579 RESID 600 (L): CB 41.419 41.419 41.675 -0.256 RESID 600 (L): H 7.299 7.299 7.745 -0.446 RESID 601 (S): N 114.419 114.419 113.199 1.220 RESID 601 (S): HA 4.418 4.418 4.424 -0.006 RESID 601 (S): C 177.754 177.754 174.114 3.640 RESID 601 (S): CA 58.054 58.054 59.562 -1.508 RESID 601 (S): CB 63.212 63.212 63.735 -0.523 RESID 601 (S): H 7.896 7.896 8.162 -0.266 RESID 602 (D): N 122.293 122.293 119.244 3.049 RESID 602 (D): HA 4.651 4.651 4.792 -0.141 RESID 602 (D): C 174.087 174.087 174.524 -0.437 RESID 602 (D): CA 53.845 53.845 53.041 0.804 RESID 602 (D): CB 40.481 40.481 42.846 -2.365 RESID 602 (D): H 8.257 8.257 7.489 0.768 RESID 603 (R): N 121.398 121.398 121.760 -0.362 RESID 603 (R): HA 4.454 4.454 4.203 0.251 RESID 603 (R): C 176.111 176.111 176.627 -0.516 RESID 603 (R): CA 55.241 55.241 56.706 -1.465 RESID 603 (R): CB 30.164 30.164 30.755 -0.591 RESID 603 (R): H 8.234 8.234 8.473 -0.239 N HA C CA CB H RESID 474 (K): 0.934 -0.413 -0.704 0.396 -3.215 -0.141 RESID 475 (R): -0.205 -0.582 2.081 0.755 -2.466 -0.173 RESID 476 (M): 1.400 -0.099 1.903 -0.229 -2.760 0.078 RESID 477 (K): 0.407 -0.319 1.076 -0.196 -0.132 0.177 RESID 478 (V): 2.872 -0.377 1.733 0.917 -2.283 0.335 RESID 479 (K): 5.287 -0.151 0.333 -0.217 -1.344 0.259 RESID 480 (H): 2.201 -0.060 1.650 -0.554 -1.930 -0.032 RESID 481 (D): ----- -0.179 -1.500 -1.778 -1.176 ----- RESID 482 (D): 0.504 0.250 -0.040 -0.451 -0.060 -0.169 RESID 483 (H): 0.734 0.485 2.413 0.035 0.408 0.581 RESID 484 (Y): 1.678 0.066 6.102 -0.608 -0.946 -0.329 RESID 485 (E): -0.480 0.480 -1.354 -0.970 0.312 0.100 RESID 486 (L): -2.142 -0.074 0.725 -0.251 1.310 0.068 RESID 487 (I): -2.718 0.558 -1.057 -1.650 -0.805 -0.024 RESID 488 (V): 0.975 0.174 1.626 0.045 -0.736 0.841 RESID 489 (D): 0.874 0.023 -0.565 -0.214 -0.907 0.073 RESID 490 (G): -2.390 ----- 1.735 -0.340 ----- 0.013 RESID 491 (R): 0.756 0.109 -2.070 -1.434 0.727 0.255 RESID 492 (V): 0.039 0.306 -1.681 -0.260 0.521 -0.314 RESID 493 (Y): -2.477 -0.089 -1.224 2.239 1.679 0.190 RESID 494 (Y): -3.197 -0.195 -2.048 -1.206 1.050 0.763 RESID 495 (I): 1.450 -0.004 -0.869 -1.616 -3.507 -0.045 RESID 496 (C): -0.187 -0.178 -0.863 1.679 1.149 0.365 RESID 497 (I): 3.157 -0.022 1.150 -1.167 1.750 -0.087 RESID 498 (V): 1.737 0.190 -1.274 -1.036 0.718 0.772 RESID 499 (C): 5.123 0.297 2.194 0.167 2.393 0.349 RESID 500 (K): -0.921 0.237 0.421 0.328 -1.419 -0.015 RESID 501 (R): 1.590 -0.101 -0.127 2.408 -1.490 0.310 RESID 502 (S): -4.739 0.294 1.195 -1.793 0.688 -0.685 RESID 503 (Y): -0.913 0.400 -1.385 -0.350 0.382 0.392 RESID 504 (V): -0.723 0.291 0.299 -1.293 0.398 1.420 RESID 505 (C): -2.920 0.261 1.466 -0.939 7.095 -0.308 RESID 506 (L): 4.985 -0.282 -3.078 -1.298 -1.955 -0.187 RESID 507 (T): -1.953 -0.037 2.134 -2.058 -1.585 -0.042 RESID 508 (S): 0.676 0.034 2.563 -1.677 0.137 -0.284 RESID 509 (L): 3.554 -0.268 -0.815 -0.558 -2.600 -0.060 RESID 510 (R): 1.663 -0.066 -0.499 3.780 0.141 -0.213 RESID 511 (R): 2.469 0.149 -0.174 0.103 -0.294 0.102 RESID 512 (H): -1.941 -0.022 0.971 -1.258 -2.526 -0.170 RESID 513 (F): -2.236 -0.322 -0.568 -0.395 0.038 0.065 RESID 514 (N): -4.960 0.678 -1.030 -0.690 1.619 1.018 RESID 515 (I): -3.960 -0.303 0.074 -0.192 -0.267 0.087 RESID 516 (H): -4.560 0.148 -1.301 -3.635 -2.539 -0.432 RESID 517 (S): -1.333 -0.004 1.586 -0.758 -0.893 0.137 RESID 518 (W): 2.740 -0.424 -1.256 -1.023 -0.871 1.487 RESID 519 (E): 4.839 -0.099 -1.263 0.829 -0.432 -0.094 RESID 520 (K): -1.152 0.148 3.236 -1.027 0.327 1.097 RESID 521 (K): -4.032 0.382 -0.648 -1.101 1.360 0.039 RESID 522 (Y): -3.744 0.168 1.417 -0.451 -0.945 -0.630 RESID 523 (P): ----- 0.118 ----- -0.288 -0.847 ----- RESID 524 (C): 5.207 0.065 0.347 3.001 -0.877 0.814 RESID 525 (R): 9.565 0.045 -0.461 0.639 -2.247 1.163 RESID 526 (Y): 3.217 0.236 0.886 -0.414 -0.217 2.242 RESID 527 (C): 8.364 0.261 1.272 2.175 -1.442 1.047 RESID 528 (E): -2.186 0.213 -2.875 1.370 0.350 0.249 RESID 529 (K): 3.311 -0.220 2.308 0.814 -0.003 1.167 RESID 530 (V): -3.575 0.203 -0.359 -0.942 -0.004 -0.241 RESID 531 (F): -3.010 ----- 0.216 1.032 0.272 -0.255 RESID 532 (P): ----- 0.297 ----- -0.437 -1.953 ----- RESID 533 (L): 4.187 0.171 -1.199 1.918 -0.901 -0.764 RESID 534 (A): 0.644 -0.675 -3.801 -0.497 0.878 -0.272 RESID 535 (E): 0.168 0.596 1.279 -1.378 ----- 0.869 RESID 536 (Y): -2.741 0.052 -0.764 -2.602 -1.679 -1.449 RESID 537 (R): -0.214 -1.146 0.755 0.084 -2.328 -0.648 RESID 538 (T): 2.498 -0.239 0.669 -0.903 -1.511 -0.126 RESID 539 (K): -2.465 -0.147 -3.104 -1.377 0.035 -0.626 RESID 540 (H): -0.794 0.165 2.065 -1.115 -2.010 -0.675 RESID 541 (E): 2.101 -0.291 -1.164 1.685 -0.168 0.956 RESID 542 (I): 1.513 0.435 1.844 -3.476 -1.385 -0.211 RESID 543 (H): -0.962 -0.179 1.543 -0.316 -2.780 0.004 RESID 544 (H): -0.723 -0.050 1.105 -0.615 6.763 -0.079 RESID 545 (T): -1.773 0.032 1.062 -0.976 -1.220 -0.140 RESID 546 (G): 2.797 ----- 3.639 -0.163 ----- 0.317 RESID 547 (E): 3.375 -0.198 -2.552 -0.348 -1.377 -0.329 RESID 548 (R): 1.374 0.100 -1.448 -1.923 -0.439 0.080 RESID 549 (R): -0.019 -0.434 -0.256 1.463 0.087 0.533 RESID 550 (Y): -3.711 ----- 1.119 0.596 0.802 0.032 RESID 551 (Q): 0.269 0.055 0.202 -0.570 -1.222 0.304 RESID 552 (C): 2.854 -0.190 -0.053 -0.669 1.217 0.121 RESID 553 (L): 4.589 -0.090 -0.664 -0.490 -1.903 -0.436 RESID 554 (A): 1.842 0.166 -0.461 -0.674 -2.245 0.617 RESID 555 (C): 0.746 0.313 3.018 0.604 2.205 0.335 RESID 556 (G): 4.529 ----- 1.355 0.075 ----- -0.398 RESID 557 (K): 2.156 -0.008 -1.400 0.790 0.390 0.444 RESID 558 (S): -0.464 0.518 0.885 -0.963 -0.283 -0.280 RESID 559 (F): -2.798 -0.033 -2.315 -0.338 2.125 0.520 RESID 560 (I): -1.923 0.233 1.401 -0.852 0.914 0.765 RESID 561 (N): 2.400 -0.311 0.968 -0.888 -0.284 -0.232 RESID 562 (Y): -1.651 ----- -4.117 -2.108 0.469 -0.107 RESID 563 (Q): 1.408 -0.174 -1.935 1.463 -2.230 0.169 RESID 564 (F): -0.343 0.321 1.989 -1.315 -0.163 0.036 RESID 565 (M): 1.762 0.747 1.234 0.206 ----- -0.475 RESID 566 (S): 0.462 0.005 0.291 -0.691 -0.396 0.820 RESID 567 (S): -2.912 0.231 0.513 -0.465 -1.281 0.457 RESID 568 (H): -0.740 0.108 0.361 -0.350 -2.048 -0.248 RESID 569 (I): 1.062 0.079 -2.409 1.640 -0.531 0.715 RESID 570 (K): -1.179 0.158 -0.140 -0.005 0.368 0.536 RESID 571 (S): -1.416 0.129 3.041 -1.088 -0.255 0.037 RESID 572 (V): 0.176 0.048 -0.824 -0.701 -0.583 0.674 RESID 573 (H): -2.033 0.359 2.342 -1.948 -2.203 -0.398 RESID 574 (S): -0.689 0.144 0.698 -1.246 -0.680 -0.717 RESID 575 (Q): -0.942 0.110 0.323 -0.860 0.057 0.239 RESID 576 (D): -2.556 0.057 -2.889 -0.022 -0.704 -0.392 RESID 577 (P): ----- 0.052 ----- -0.772 -0.684 ----- RESID 578 (S): 1.510 0.356 0.585 -0.608 0.066 0.001 RESID 579 (G): 1.073 ----- 1.002 0.131 ----- 1.061 RESID 580 (D): 0.973 -0.108 -2.650 -0.067 -1.168 -0.105 RESID 581 (S): 0.374 -0.079 1.143 -0.428 -0.977 -0.207 RESID 582 (K): 0.234 0.297 -1.135 -0.997 0.679 0.066 RESID 583 (L): 0.726 0.031 1.698 -0.124 0.724 -0.189 RESID 584 (Y): 1.634 0.224 2.067 -0.812 0.889 0.367 RESID 585 (R): -0.674 0.010 -0.998 -1.068 -0.623 -0.127 RESID 586 (L): 2.012 -0.094 -1.667 -1.782 -1.387 0.157 RESID 587 (H): 2.017 -0.309 1.849 1.038 -1.064 0.258 RESID 588 (P): ----- -0.051 ----- -0.864 -0.818 ----- RESID 589 (C): 3.475 -0.304 -0.413 0.350 -2.581 0.829 RESID 590 (R): 3.973 0.088 -1.803 -0.958 -0.632 -2.097 RESID 591 (S): 1.273 0.007 4.486 -2.307 -1.855 0.703 RESID 592 (L): 4.928 -0.026 -1.834 -0.636 1.553 0.022 RESID 593 (Q): 1.913 0.052 0.624 -1.562 -1.537 0.205 RESID 594 (I): -1.951 0.210 0.407 -0.016 1.462 -0.427 RESID 595 (R): 2.174 -0.242 -0.294 -0.001 -0.025 0.777 RESID 596 (Q): 1.647 0.035 -0.277 -1.412 1.337 0.097 RESID 597 (Y): -0.182 0.818 -1.257 -0.847 0.751 -0.285 RESID 598 (A): 2.988 0.192 -0.409 -0.573 -0.675 0.800 RESID 599 (Y): 5.094 0.130 -2.888 1.062 -0.862 0.904 RESID 600 (L): 1.711 -0.195 -2.153 -1.579 -0.256 -0.446 RESID 601 (S): 1.220 -0.006 3.640 -1.508 -0.523 -0.266 RESID 602 (D): 3.049 -0.141 -0.437 0.804 -2.365 0.768 RESID 603 (R): -0.362 0.251 -0.516 -1.465 -0.591 -0.239 DATA CS_STAT_INFO N RMS: 2.699 ppm Count: 125 Average Difference: -0.563 +/- 2.650 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 132 Average Difference: -0.052 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.748 ppm Count: 126 Average Difference: -0.119 +/- 1.751 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 131 Average Difference: 0.411 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.607 ppm Count: 125 Average Difference: 0.412 +/- 1.559 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 125 Average Difference: -0.131 +/- 0.574 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 5.156 -0.341 RESID 473 (N): CA 52.204 52.204 52.713 -0.509 RESID 473 (N): CB 38.371 38.371 40.456 -2.085 RESID 474 (K): N 122.150 122.150 125.290 -3.140 RESID 474 (K): HA 4.375 4.375 4.500 -0.125 RESID 474 (K): C 174.965 174.965 175.090 -0.125 RESID 474 (K): CA 55.944 55.944 56.821 -0.877 RESID 474 (K): CB 32.405 32.405 33.036 -0.631 RESID 474 (K): H 8.586 8.586 8.472 0.114 RESID 475 (R): N 122.278 122.278 123.237 -0.959 RESID 475 (R): HA 4.374 4.374 4.253 0.121 RESID 475 (R): C 176.695 176.695 176.054 0.641 RESID 475 (R): CA 55.944 55.944 56.830 -0.886 RESID 475 (R): CB 30.164 30.164 30.051 0.113 RESID 475 (R): H 8.662 8.662 8.671 -0.009 RESID 476 (M): N 122.046 122.046 124.379 -2.333 RESID 476 (M): HA 4.496 4.496 4.676 -0.180 RESID 476 (M): C 176.359 176.359 174.552 1.807 RESID 476 (M): CA 54.537 54.537 55.797 -1.260 RESID 476 (M): CB 32.509 32.509 33.248 -0.739 RESID 476 (M): H 8.490 8.490 8.533 -0.043 RESID 477 (K): N 123.768 123.768 123.052 0.716 RESID 477 (K): HA 4.384 4.384 4.503 -0.119 RESID 477 (K): C 176.015 176.015 174.710 1.305 RESID 477 (K): CA 55.834 55.834 55.808 0.026 RESID 477 (K): CB 32.107 32.107 33.736 -1.629 RESID 477 (K): H 8.472 8.472 8.192 0.280 RESID 478 (V): N 122.460 122.460 120.255 2.205 RESID 478 (V): HA 4.054 4.054 3.971 0.083 RESID 478 (V): C 176.320 176.320 174.372 1.948 RESID 478 (V): CA 61.337 61.337 62.768 -1.431 RESID 478 (V): CB 32.275 32.275 31.988 0.287 RESID 478 (V): H 8.230 8.230 7.673 0.557 RESID 479 (K): N 126.119 126.119 127.589 -1.470 RESID 479 (K): HA 4.365 4.365 4.385 -0.020 RESID 479 (K): C 175.605 175.605 175.191 0.414 RESID 479 (K): CA 55.006 55.006 56.699 -1.693 RESID 479 (K): CB 32.098 32.098 32.648 -0.550 RESID 479 (K): H 8.453 8.453 8.128 0.325 RESID 480 (H): N 121.065 121.065 118.143 2.922 RESID 480 (H): HA 4.713 4.713 5.121 -0.408 RESID 480 (H): C 175.937 175.937 173.948 1.989 RESID 480 (H): CA 54.537 54.537 54.696 -0.159 RESID 480 (H): CB 30.047 30.047 29.122 0.925 RESID 480 (H): H 8.559 8.559 7.941 0.618 RESID 481 (D): HA 4.392 4.392 4.773 -0.381 RESID 481 (D): C 174.413 174.413 175.277 -0.864 RESID 481 (D): CA 52.907 52.907 54.766 -1.859 RESID 481 (D): CB 39.543 39.543 41.672 -2.129 RESID 482 (D): N 118.362 118.362 117.345 1.017 RESID 482 (D): HA 4.710 4.710 4.604 0.106 RESID 482 (D): C 175.104 175.104 174.791 0.313 RESID 482 (D): CA 53.376 53.376 53.222 0.154 RESID 482 (D): CB 39.308 39.308 40.541 -1.233 RESID 482 (D): H 8.216 8.216 8.502 -0.286 RESID 483 (H): N 113.578 113.578 113.359 0.219 RESID 483 (H): HA 5.886 5.886 5.424 0.462 RESID 483 (H): C 175.274 175.274 172.711 2.563 RESID 483 (H): CA 55.241 55.241 55.436 -0.195 RESID 483 (H): CB 32.040 32.040 31.898 0.142 RESID 483 (H): H 7.692 7.692 7.202 0.490 RESID 484 (Y): N 116.271 116.271 114.860 1.411 RESID 484 (Y): HA 5.003 5.003 4.965 0.038 RESID 484 (Y): C 180.038 180.038 173.938 6.100 RESID 484 (Y): CA 55.241 55.241 55.956 -0.715 RESID 484 (Y): CB 39.777 39.777 40.603 -0.826 RESID 484 (Y): H 8.493 8.493 8.577 -0.084 RESID 485 (E): N 120.840 120.840 121.172 -0.332 RESID 485 (E): HA 5.301 5.301 4.805 0.496 RESID 485 (E): C 174.101 174.101 175.420 -1.319 RESID 485 (E): CA 54.772 54.772 55.730 -0.958 RESID 485 (E): CB 31.337 31.337 31.088 0.249 RESID 485 (E): H 8.873 8.873 8.758 0.115 RESID 486 (L): N 125.807 125.807 127.857 -2.050 RESID 486 (L): HA 4.762 4.762 4.849 -0.087 RESID 486 (L): C 175.613 175.613 174.861 0.752 RESID 486 (L): CA 53.645 53.645 53.941 -0.296 RESID 486 (L): CB 45.873 45.873 44.736 1.137 RESID 486 (L): H 8.957 8.957 8.877 0.080 RESID 487 (I): N 125.332 125.332 127.968 -2.636 RESID 487 (I): HA 5.007 5.007 4.502 0.505 RESID 487 (I): C 174.543 174.543 175.581 -1.038 RESID 487 (I): CA 59.695 59.695 61.216 -1.521 RESID 487 (I): CB 37.433 37.433 38.286 -0.853 RESID 487 (I): H 8.549 8.549 8.546 0.003 RESID 488 (V): N 129.307 129.307 127.861 1.446 RESID 488 (V): HA 4.304 4.304 4.169 0.135 RESID 488 (V): C 176.678 176.678 175.220 1.458 RESID 488 (V): CA 60.868 60.868 60.831 0.037 RESID 488 (V): CB 33.681 33.681 34.947 -1.266 RESID 488 (V): H 9.456 9.456 8.564 0.892 RESID 489 (D): N 128.884 128.884 127.245 1.639 RESID 489 (D): HA 4.301 4.301 4.250 0.051 RESID 489 (D): C 176.084 176.084 177.095 -1.011 RESID 489 (D): CA 54.537 54.537 54.728 -0.191 RESID 489 (D): CB 39.074 39.074 40.451 -1.377 RESID 489 (D): H 9.144 9.144 9.093 0.051 RESID 490 (G): N 102.410 102.410 102.322 0.088 RESID 490 (G): C 175.998 175.998 173.965 2.033 RESID 490 (G): CA 44.818 44.818 45.452 -0.634 RESID 490 (G): H 8.210 8.210 8.330 -0.120 RESID 491 (R): N 122.605 122.605 120.538 2.067 RESID 491 (R): HA 4.597 4.597 4.618 -0.021 RESID 491 (R): C 173.256 173.256 175.088 -1.832 RESID 491 (R): CA 53.610 53.610 54.333 -0.723 RESID 491 (R): CB 32.040 32.040 31.877 0.163 RESID 491 (R): H 7.938 7.938 7.836 0.102 RESID 492 (V): N 123.769 123.769 123.986 -0.217 RESID 492 (V): HA 4.128 4.128 3.803 0.325 RESID 492 (V): C 173.470 173.470 174.844 -1.374 RESID 492 (V): CA 62.210 62.210 62.302 -0.092 RESID 492 (V): CB 32.040 32.040 31.566 0.474 RESID 492 (V): H 8.157 8.157 8.644 -0.487 RESID 493 (Y): N 124.842 124.842 126.924 -2.082 RESID 493 (Y): HA 4.632 4.632 4.817 -0.185 RESID 493 (Y): C 174.288 174.288 175.532 -1.244 RESID 493 (Y): CA 56.308 56.308 53.914 2.394 RESID 493 (Y): CB 40.481 40.481 38.513 1.968 RESID 493 (Y): H 8.981 8.981 8.743 0.238 RESID 494 (Y): N 120.511 120.511 123.705 -3.194 RESID 494 (Y): HA 4.763 4.763 4.966 -0.203 RESID 494 (Y): C 173.811 173.811 175.965 -2.154 RESID 494 (Y): CA 56.764 56.764 57.919 -1.155 RESID 494 (Y): CB 38.722 38.722 37.637 1.085 RESID 494 (Y): H 9.235 9.235 8.627 0.608 RESID 495 (I): N 124.930 124.930 123.619 1.311 RESID 495 (I): HA 4.780 4.780 4.724 0.056 RESID 495 (I): C 174.764 174.764 175.700 -0.936 RESID 495 (I): CA 57.714 57.714 59.478 -1.764 RESID 495 (I): CB 36.729 36.729 40.047 -3.318 RESID 495 (I): H 9.136 9.136 9.099 0.037 RESID 496 (C): N 127.535 127.535 127.761 -0.226 RESID 496 (C): HA 4.745 4.745 4.955 -0.210 RESID 496 (C): C 176.128 176.128 177.009 -0.881 RESID 496 (C): CA 60.574 60.574 58.803 1.771 RESID 496 (C): CB 29.227 29.227 28.078 1.149 RESID 496 (C): H 9.016 9.016 8.684 0.332 RESID 497 (I): N 129.645 129.645 125.963 3.682 RESID 497 (I): HA 4.176 4.176 4.227 -0.051 RESID 497 (I): C 177.925 177.925 176.599 1.326 RESID 497 (I): CA 63.447 63.447 64.211 -0.764 RESID 497 (I): CB 39.543 39.543 37.919 1.623 RESID 497 (I): H 8.295 8.295 8.178 0.117 RESID 498 (V): N 123.791 123.791 120.393 3.398 RESID 498 (V): HA 3.939 3.939 3.800 0.139 RESID 498 (V): C 176.127 176.127 177.545 -1.418 RESID 498 (V): CA 64.619 64.619 65.442 -0.823 RESID 498 (V): CB 32.275 32.275 31.668 0.607 RESID 498 (V): H 8.993 8.993 8.091 0.902 RESID 499 (C): N 117.267 117.267 112.172 5.095 RESID 499 (C): HA 5.157 5.157 4.858 0.299 RESID 499 (C): C 177.106 177.106 174.925 2.181 RESID 499 (C): CA 57.820 57.820 57.726 0.094 RESID 499 (C): CB 31.571 31.571 29.221 2.350 RESID 499 (C): H 8.307 8.307 7.920 0.387 RESID 500 (K): N 117.950 117.950 118.780 -0.830 RESID 500 (K): HA 4.306 4.306 4.065 0.241 RESID 500 (K): C 175.869 175.869 175.458 0.411 RESID 500 (K): CA 57.585 57.585 57.251 0.334 RESID 500 (K): CB 28.289 28.289 29.660 -1.371 RESID 500 (K): H 8.169 8.169 8.248 -0.079 RESID 501 (R): N 121.270 121.270 119.718 1.552 RESID 501 (R): HA 4.090 4.090 4.193 -0.103 RESID 501 (R): C 175.587 175.587 175.717 -0.130 RESID 501 (R): CA 58.289 58.289 55.873 2.416 RESID 501 (R): CB 29.694 29.694 31.206 -1.512 RESID 501 (R): H 8.071 8.071 7.751 0.320 RESID 502 (S): N 112.997 112.997 117.709 -4.712 RESID 502 (S): HA 5.003 5.003 4.651 0.352 RESID 502 (S): C 174.417 174.417 173.165 1.252 RESID 502 (S): CA 55.475 55.475 57.278 -1.803 RESID 502 (S): CB 65.088 65.088 64.335 0.753 RESID 502 (S): H 7.553 7.553 8.238 -0.685 RESID 503 (Y): N 121.115 121.115 122.251 -1.136 RESID 503 (Y): HA 4.996 4.996 4.728 0.268 RESID 503 (Y): C 173.707 173.707 175.317 -1.610 RESID 503 (Y): CA 57.585 57.585 58.058 -0.473 RESID 503 (Y): CB 42.244 42.244 41.727 0.517 RESID 503 (Y): H 8.958 8.958 8.418 0.540 RESID 504 (V): N 119.390 119.390 120.345 -0.955 RESID 504 (V): HA 4.376 4.376 4.092 0.284 RESID 504 (V): C 176.390 176.390 175.927 0.463 RESID 504 (V): CA 62.275 62.275 63.835 -1.560 RESID 504 (V): CB 33.025 33.025 32.617 0.408 RESID 504 (V): H 9.988 9.988 8.611 1.377 RESID 505 (C): N 113.800 113.800 116.318 -2.518 RESID 505 (C): HA 4.998 4.998 4.768 0.230 RESID 505 (C): C 176.603 176.603 175.100 1.503 RESID 505 (C): CA 56.647 56.647 57.497 -0.850 RESID 505 (C): CB 38.406 38.406 31.544 6.862 RESID 505 (C): H 7.518 7.518 7.864 -0.346 RESID 506 (L): N 129.535 129.535 124.972 4.563 RESID 506 (L): HA 3.325 3.325 3.568 -0.243 RESID 506 (L): C 174.727 174.727 178.132 -3.405 RESID 506 (L): CA 56.647 56.647 58.078 -1.431 RESID 506 (L): CB 39.308 39.308 41.289 -1.981 RESID 506 (L): H 8.602 8.602 8.832 -0.230 RESID 507 (T): N 108.833 108.833 109.663 -0.830 RESID 507 (T): HA 3.820 3.820 3.833 -0.013 RESID 507 (T): C 178.905 178.905 177.014 1.891 RESID 507 (T): CA 64.150 64.150 65.761 -1.611 RESID 507 (T): CB 66.260 66.260 68.055 -1.795 RESID 507 (T): H 8.087 8.087 8.146 -0.059 RESID 508 (S): N 119.009 119.009 117.890 1.119 RESID 508 (S): HA 4.123 4.123 4.098 0.025 RESID 508 (S): C 178.467 178.467 176.104 2.363 RESID 508 (S): CA 59.461 59.461 60.838 -1.377 RESID 508 (S): CB 62.978 62.978 62.974 0.005 RESID 508 (S): H 7.230 7.230 7.566 -0.336 RESID 509 (L): N 127.365 127.365 123.522 3.843 RESID 509 (L): HA 3.216 3.216 3.484 -0.268 RESID 509 (L): C 176.740 176.740 177.809 -1.069 RESID 509 (L): CA 57.351 57.351 57.865 -0.514 RESID 509 (L): CB 39.074 39.074 41.750 -2.676 RESID 509 (L): H 7.114 7.114 7.589 -0.475 RESID 510 (R): N 119.955 119.955 118.146 1.809 RESID 510 (R): HA 3.843 3.843 3.929 -0.086 RESID 510 (R): C 178.472 178.472 178.906 -0.434 RESID 510 (R): CA 61.766 61.766 57.819 3.947 RESID 510 (R): CB 28.992 28.992 28.793 0.200 RESID 510 (R): H 8.100 8.100 8.551 -0.451 RESID 511 (R): N 120.947 120.947 118.885 2.062 RESID 511 (R): HA 4.078 4.078 3.868 0.210 RESID 511 (R): C 178.262 178.262 177.773 0.489 RESID 511 (R): CA 59.054 59.054 59.213 -0.159 RESID 511 (R): CB 29.695 29.695 29.884 -0.189 RESID 511 (R): H 7.802 7.802 7.568 0.234 RESID 512 (H): N 116.820 116.820 117.928 -1.108 RESID 512 (H): HA 4.219 4.219 4.225 -0.006 RESID 512 (H): C 178.069 178.069 177.345 0.724 RESID 512 (H): CA 57.507 57.507 58.680 -1.173 RESID 512 (H): CB 27.390 27.390 29.960 -2.570 RESID 512 (H): H 7.809 7.809 7.649 0.160 RESID 513 (F): N 118.415 118.415 120.519 -2.104 RESID 513 (F): HA 3.620 3.620 3.934 -0.314 RESID 513 (F): C 176.026 176.026 176.580 -0.554 RESID 513 (F): CA 61.102 61.102 61.437 -0.335 RESID 513 (F): CB 38.996 38.996 38.995 0.001 RESID 513 (F): H 8.898 8.898 8.833 0.065 RESID 514 (N): N 114.080 114.080 118.985 -4.905 RESID 514 (N): HA 4.988 4.988 4.351 0.637 RESID 514 (N): C 176.236 176.236 177.248 -1.012 RESID 514 (N): CA 55.006 55.006 55.796 -0.790 RESID 514 (N): CB 40.129 40.129 38.509 1.620 RESID 514 (N): H 8.678 8.678 7.679 0.999 RESID 515 (I): N 114.035 114.035 118.155 -4.120 RESID 515 (I): HA 2.997 2.997 3.195 -0.198 RESID 515 (I): C 176.292 176.292 175.939 0.353 RESID 515 (I): CA 63.447 63.447 63.514 -0.067 RESID 515 (I): CB 37.198 37.198 37.443 -0.245 RESID 515 (I): H 7.919 7.919 7.786 0.133 RESID 516 (H): N 113.136 113.136 117.500 -4.364 RESID 516 (H): HA 4.767 4.767 4.604 0.163 RESID 516 (H): C 175.870 175.870 177.225 -1.355 RESID 516 (H): CA 54.542 54.542 58.128 -3.586 RESID 516 (H): CB 27.585 27.585 30.203 -2.618 RESID 516 (H): H 7.170 7.170 7.542 -0.372 RESID 517 (S): N 112.852 112.852 114.287 -1.435 RESID 517 (S): HA 4.359 4.359 4.365 -0.006 RESID 517 (S): C 177.067 177.067 175.475 1.592 RESID 517 (S): CA 58.758 58.758 59.623 -0.865 RESID 517 (S): CB 63.447 63.447 64.320 -0.873 RESID 517 (S): H 7.886 7.886 7.848 0.038 RESID 518 (W): N 122.824 122.824 120.169 2.655 RESID 518 (W): HA 4.005 4.005 4.439 -0.434 RESID 518 (W): C 175.133 175.133 176.444 -1.311 RESID 518 (W): CA 57.820 57.820 58.730 -0.910 RESID 518 (W): CB 25.710 25.710 26.553 -0.843 RESID 518 (W): H 9.274 9.274 7.694 1.580 RESID 519 (E): N 119.673 119.673 114.864 4.809 RESID 519 (E): HA 4.042 4.042 4.133 -0.091 RESID 519 (E): C 175.353 175.353 176.566 -1.213 RESID 519 (E): CA 58.758 58.758 58.050 0.708 RESID 519 (E): CB 29.695 29.695 30.109 -0.414 RESID 519 (E): H 7.828 7.828 7.948 -0.120 RESID 520 (K): N 118.358 118.358 119.504 -1.146 RESID 520 (K): HA 4.544 4.544 4.401 0.143 RESID 520 (K): C 178.036 178.036 174.547 3.489 RESID 520 (K): CA 53.845 53.845 54.836 -0.991 RESID 520 (K): CB 34.385 34.385 34.255 0.130 RESID 520 (K): H 9.085 9.085 7.983 1.102 RESID 521 (K): N 118.859 118.859 123.535 -4.676 RESID 521 (K): HA 4.658 4.658 4.406 0.252 RESID 521 (K): C 175.168 175.168 175.777 -0.609 RESID 521 (K): CA 54.537 54.537 55.798 -1.261 RESID 521 (K): CB 35.323 35.323 33.875 1.448 RESID 521 (K): H 8.238 8.238 8.282 -0.044 RESID 522 (Y): N 117.305 117.305 122.333 -5.028 RESID 522 (Y): HA 5.028 5.028 4.943 0.085 RESID 522 (Y): C 175.016 175.016 173.960 1.056 RESID 522 (Y): CA 54.537 54.537 55.134 -0.597 RESID 522 (Y): CB 37.198 37.198 38.393 -1.195 RESID 522 (Y): H 7.788 7.788 8.783 -0.995 RESID 523 (P): HA 5.026 5.026 4.916 0.110 RESID 523 (P): CA 61.806 61.806 62.404 -0.598 RESID 523 (P): CB 31.839 31.839 32.539 -0.700 RESID 524 (C): N 126.569 126.569 122.069 4.500 RESID 524 (C): HA 4.739 4.739 4.896 -0.157 RESID 524 (C): C 176.841 176.841 176.293 0.548 RESID 524 (C): CA 60.290 60.290 57.828 2.462 RESID 524 (C): CB 29.344 29.344 29.270 0.074 RESID 524 (C): H 9.210 9.210 8.602 0.608 RESID 525 (R): N 130.294 130.294 120.864 9.430 RESID 525 (R): HA 4.285 4.285 4.355 -0.070 RESID 525 (R): C 176.390 176.390 176.789 -0.399 RESID 525 (R): CA 58.043 58.043 57.712 0.330 RESID 525 (R): CB 27.576 27.576 30.250 -2.674 RESID 525 (R): H 9.724 9.724 8.662 1.062 RESID 526 (Y): N 122.622 122.622 119.256 3.366 RESID 526 (Y): HA 4.517 4.517 4.362 0.155 RESID 526 (Y): C 176.659 176.659 175.860 0.799 RESID 526 (Y): CA 58.054 58.054 58.169 -0.115 RESID 526 (Y): CB 37.628 37.628 37.927 -0.299 RESID 526 (Y): H 10.439 10.439 8.131 2.308 RESID 527 (C): N 122.873 122.873 115.541 7.332 RESID 527 (C): HA 5.153 5.153 4.933 0.220 RESID 527 (C): C 175.243 175.243 174.435 0.808 RESID 527 (C): CA 58.148 58.148 56.161 1.987 RESID 527 (C): CB 30.164 30.164 31.318 -1.154 RESID 527 (C): H 8.462 8.462 7.507 0.955 RESID 528 (E): N 115.906 115.906 118.037 -2.131 RESID 528 (E): HA 4.453 4.453 4.329 0.124 RESID 528 (E): C 173.484 173.484 176.445 -2.961 RESID 528 (E): CA 57.390 57.390 56.256 1.134 RESID 528 (E): CB 29.608 29.608 28.838 0.770 RESID 528 (E): H 8.704 8.704 8.616 0.088 RESID 529 (K): N 125.068 125.068 120.877 4.191 RESID 529 (K): HA 4.041 4.041 4.288 -0.247 RESID 529 (K): C 176.881 176.881 174.885 1.996 RESID 529 (K): CA 57.585 57.585 56.281 1.304 RESID 529 (K): CB 33.212 33.212 33.491 -0.279 RESID 529 (K): H 8.696 8.696 7.588 1.108 RESID 530 (V): N 119.525 119.525 120.297 -0.772 RESID 530 (V): HA 4.541 4.541 4.430 0.111 RESID 530 (V): C 175.118 175.118 175.328 -0.210 RESID 530 (V): CA 60.633 60.633 61.512 -0.879 RESID 530 (V): CB 34.150 34.150 34.343 -0.193 RESID 530 (V): H 8.054 8.054 8.315 -0.261 RESID 531 (F): N 122.568 122.568 125.508 -2.940 RESID 531 (F): C 174.185 174.185 174.615 -0.430 RESID 531 (F): CA 55.586 55.586 55.288 0.298 RESID 531 (F): CB 41.184 41.184 40.791 0.393 RESID 531 (F): H 8.167 8.167 8.830 -0.663 RESID 532 (P): HA 4.359 4.359 4.060 0.299 RESID 532 (P): CA 62.216 62.216 62.947 -0.731 RESID 532 (P): CB 29.930 29.930 31.841 -1.911 RESID 533 (L): N 122.335 122.335 117.872 4.463 RESID 533 (L): HA 4.086 4.086 4.158 -0.072 RESID 533 (L): C 175.091 175.091 176.580 -1.489 RESID 533 (L): CA 55.006 55.006 52.987 2.019 RESID 533 (L): CB 43.529 43.529 44.482 -0.953 RESID 533 (L): H 6.587 6.587 7.436 -0.849 RESID 534 (A): N 126.722 126.722 125.571 1.151 RESID 534 (A): HA 2.993 2.993 3.384 -0.391 RESID 534 (A): C 175.439 175.439 178.646 -3.207 RESID 534 (A): CA 54.537 54.537 54.870 -0.333 RESID 534 (A): CB 18.452 18.452 17.521 0.931 RESID 534 (A): H 7.698 7.698 7.900 -0.202 RESID 535 (E): N 119.354 119.354 117.996 1.358 RESID 535 (E): HA 4.675 4.675 3.981 0.694 RESID 535 (E): C 180.126 180.126 178.342 1.784 RESID 535 (E): CA 58.526 58.526 59.148 -0.622 RESID 535 (E): H 9.535 9.535 8.676 0.859 RESID 536 (Y): N 114.592 114.592 119.281 -4.689 RESID 536 (Y): HA 4.368 4.368 4.070 0.298 RESID 536 (Y): C 178.004 178.004 177.681 0.323 RESID 536 (Y): CA 56.179 56.179 58.408 -2.229 RESID 536 (Y): CB 35.556 35.556 37.017 -1.461 RESID 536 (Y): H 6.552 6.552 8.115 -1.563 RESID 537 (R): N 119.820 119.820 119.244 0.576 RESID 537 (R): HA 3.209 3.209 3.672 -0.463 RESID 537 (R): C 179.469 179.469 178.279 1.190 RESID 537 (R): CA 59.131 59.131 59.955 -0.824 RESID 537 (R): CB 27.179 27.179 29.575 -2.396 RESID 537 (R): H 7.016 7.016 7.636 -0.620 RESID 538 (T): N 120.080 120.080 117.181 2.899 RESID 538 (T): HA 3.939 3.939 4.082 -0.143 RESID 538 (T): C 177.538 177.538 176.602 0.936 RESID 538 (T): CA 66.026 66.026 67.086 -1.060 RESID 538 (T): CB 66.964 66.964 68.744 -1.780 RESID 538 (T): H 8.410 8.410 8.034 0.376 RESID 539 (K): N 117.252 117.252 119.905 -2.653 RESID 539 (K): HA 4.054 4.054 4.087 -0.033 RESID 539 (K): C 176.139 176.139 179.028 -2.889 RESID 539 (K): CA 57.116 57.116 58.455 -1.339 RESID 539 (K): CB 31.859 31.859 31.784 0.075 RESID 539 (K): H 8.012 8.012 8.238 -0.226 RESID 540 (H): N 118.983 118.983 120.348 -1.365 RESID 540 (H): HA 4.548 4.548 4.408 0.140 RESID 540 (H): C 179.568 179.568 177.696 1.872 RESID 540 (H): CA 58.758 58.758 59.523 -0.765 RESID 540 (H): CB 28.260 28.260 29.979 -1.719 RESID 540 (H): H 7.536 7.536 8.118 -0.582 RESID 541 (E): N 122.073 122.073 119.866 2.207 RESID 541 (E): HA 4.215 4.215 4.343 -0.128 RESID 541 (E): C 177.829 177.829 178.964 -1.135 RESID 541 (E): CA 61.181 61.181 59.333 1.848 RESID 541 (E): CB 29.712 29.712 29.769 -0.057 RESID 541 (E): H 9.540 9.540 8.328 1.212 RESID 542 (I): N 121.307 121.307 119.890 1.417 RESID 542 (I): HA 4.335 4.335 3.783 0.552 RESID 542 (I): C 179.666 179.666 177.816 1.850 RESID 542 (I): CA 61.806 61.806 65.449 -3.643 RESID 542 (I): CB 36.729 36.729 38.140 -1.411 RESID 542 (I): H 8.275 8.275 8.499 -0.224 RESID 543 (H): N 118.514 118.514 117.972 0.542 RESID 543 (H): HA 4.257 4.257 4.279 -0.022 RESID 543 (H): C 178.283 178.283 177.256 1.027 RESID 543 (H): CA 58.758 58.758 58.944 -0.186 RESID 543 (H): CB 26.882 26.882 29.909 -3.026 RESID 543 (H): H 7.744 7.744 7.652 0.092 RESID 544 (H): N 115.805 115.805 116.534 -0.729 RESID 544 (H): HA 4.317 4.317 4.369 -0.052 RESID 544 (H): C 178.058 178.058 176.992 1.066 RESID 544 (H): CA 58.054 58.054 58.817 -0.763 RESID 544 (H): CB 36.882 36.882 30.087 6.795 RESID 544 (H): H 7.537 7.537 7.459 0.078 RESID 545 (T): N 109.469 109.469 110.366 -0.897 RESID 545 (T): HA 4.184 4.184 4.111 0.073 RESID 545 (T): C 177.277 177.277 175.990 1.287 RESID 545 (T): CA 62.509 62.509 63.477 -0.968 RESID 545 (T): CB 68.839 68.839 69.603 -0.764 RESID 545 (T): H 7.991 7.991 8.135 -0.144 RESID 546 (G): N 113.407 113.407 110.798 2.609 RESID 546 (G): C 177.501 177.501 173.926 3.575 RESID 546 (G): CA 44.935 44.935 45.492 -0.557 RESID 546 (G): H 8.530 8.530 7.853 0.677 RESID 547 (E): N 123.901 123.901 121.104 2.797 RESID 547 (E): HA 3.913 3.913 4.048 -0.135 RESID 547 (E): C 173.687 173.687 176.471 -2.784 RESID 547 (E): CA 56.413 56.413 56.678 -0.265 RESID 547 (E): CB 29.123 29.123 29.636 -0.513 RESID 547 (E): H 7.301 7.301 7.623 -0.322 RESID 548 (R): N 128.505 128.505 127.579 0.926 RESID 548 (R): HA 4.444 4.444 4.364 0.080 RESID 548 (R): C 175.180 175.180 176.315 -1.135 RESID 548 (R): CA 55.059 55.059 56.855 -1.796 RESID 548 (R): CB 29.227 29.227 30.408 -1.181 RESID 548 (R): H 8.752 8.752 8.435 0.317 RESID 549 (R): N 121.815 121.815 120.895 0.920 RESID 549 (R): HA 4.205 4.205 4.605 -0.400 RESID 549 (R): C 175.850 175.850 176.048 -0.198 RESID 549 (R): CA 57.350 57.350 55.940 1.410 RESID 549 (R): CB 32.980 32.980 32.452 0.528 RESID 549 (R): H 9.440 9.440 8.733 0.707 RESID 550 (Y): N 116.087 116.087 119.559 -3.472 RESID 550 (Y): C 176.129 176.129 175.087 1.042 RESID 550 (Y): CA 58.169 58.169 57.416 0.753 RESID 550 (Y): CB 38.994 38.994 37.729 1.265 RESID 550 (Y): H 8.287 8.287 8.262 0.025 RESID 551 (Q): N 125.096 125.096 124.610 0.486 RESID 551 (Q): HA 5.275 5.275 4.722 0.553 RESID 551 (Q): C 175.080 175.080 174.773 0.307 RESID 551 (Q): CA 53.610 53.610 54.479 -0.869 RESID 551 (Q): CB 31.152 31.152 31.041 0.111 RESID 551 (Q): H 9.656 9.656 9.376 0.280 RESID 552 (C): N 128.697 128.697 128.668 0.029 RESID 552 (C): HA 4.584 4.584 4.819 -0.235 RESID 552 (C): C 175.231 175.231 175.884 -0.653 RESID 552 (C): CA 59.461 59.461 58.864 0.597 RESID 552 (C): CB 29.695 29.695 25.972 3.723 RESID 552 (C): H 9.427 9.427 9.323 0.104 RESID 553 (L): N 130.168 130.168 128.275 1.893 RESID 553 (L): HA 4.396 4.396 4.054 0.342 RESID 553 (L): C 177.402 177.402 177.831 -0.429 RESID 553 (L): CA 55.710 55.710 57.369 -1.659 RESID 553 (L): CB 40.246 40.246 41.483 -1.237 RESID 553 (L): H 8.632 8.632 8.830 -0.198 RESID 554 (A): N 125.048 125.048 121.643 3.405 RESID 554 (A): HA 4.295 4.295 4.119 0.176 RESID 554 (A): C 177.657 177.657 177.987 -0.330 RESID 554 (A): CA 53.610 53.610 54.113 -0.503 RESID 554 (A): CB 16.577 16.577 18.725 -2.148 RESID 554 (A): H 8.847 8.847 8.413 0.434 RESID 555 (C): N 113.388 113.388 112.973 0.415 RESID 555 (C): HA 5.299 5.299 5.038 0.261 RESID 555 (C): C 178.854 178.854 176.413 2.441 RESID 555 (C): CA 57.820 57.820 57.876 -0.056 RESID 555 (C): CB 31.665 31.665 29.726 1.939 RESID 555 (C): H 8.146 8.146 8.074 0.072 RESID 556 (G): N 114.264 114.264 110.933 3.331 RESID 556 (G): C 176.084 176.084 173.886 2.198 RESID 556 (G): CA 45.639 45.639 45.164 0.474 RESID 556 (G): H 8.104 8.104 8.883 -0.779 RESID 557 (K): N 123.318 123.318 122.041 1.277 RESID 557 (K): HA 4.110 4.110 4.147 -0.037 RESID 557 (K): C 174.300 174.300 175.677 -1.377 RESID 557 (K): CA 57.585 57.585 56.508 1.077 RESID 557 (K): CB 33.447 33.447 32.938 0.508 RESID 557 (K): H 8.043 8.043 7.590 0.453 RESID 558 (S): N 115.947 115.947 117.569 -1.622 RESID 558 (S): HA 5.661 5.661 5.352 0.309 RESID 558 (S): C 174.321 174.321 173.346 0.975 RESID 558 (S): CA 56.179 56.179 56.963 -0.784 RESID 558 (S): CB 65.088 65.088 65.398 -0.310 RESID 558 (S): H 7.864 7.864 8.241 -0.377 RESID 559 (F): N 117.815 117.815 120.031 -2.216 RESID 559 (F): HA 4.781 4.781 4.798 -0.017 RESID 559 (F): C 173.632 173.632 175.997 -2.365 RESID 559 (F): CA 56.687 56.687 57.101 -0.414 RESID 559 (F): CB 44.232 44.232 42.179 2.053 RESID 559 (F): H 9.488 9.488 8.929 0.559 RESID 560 (I): N 118.092 118.092 119.712 -1.620 RESID 560 (I): HA 4.470 4.470 4.160 0.310 RESID 560 (I): C 175.986 175.986 174.588 1.398 RESID 560 (I): CA 62.040 62.040 63.059 -1.019 RESID 560 (I): CB 39.308 39.308 38.321 0.987 RESID 560 (I): H 9.306 9.306 8.629 0.677 RESID 561 (N): N 114.751 114.751 112.237 2.514 RESID 561 (N): HA 4.683 4.683 4.977 -0.294 RESID 561 (N): C 175.350 175.350 174.552 0.798 RESID 561 (N): CA 50.797 50.797 51.768 -0.971 RESID 561 (N): CB 39.777 39.777 40.066 -0.290 RESID 561 (N): H 7.387 7.387 7.674 -0.287 RESID 562 (Y): N 118.833 118.833 120.685 -1.852 RESID 562 (Y): C 172.730 172.730 177.128 -4.398 RESID 562 (Y): CA 59.907 59.907 60.211 -0.304 RESID 562 (Y): CB 38.480 38.480 37.715 0.765 RESID 562 (Y): H 8.243 8.243 8.538 -0.295 RESID 563 (Q): N 119.525 119.525 118.592 0.933 RESID 563 (Q): HA 3.720 3.720 3.756 -0.036 RESID 563 (Q): C 176.326 176.326 178.507 -2.181 RESID 563 (Q): CA 61.102 61.102 59.766 1.336 RESID 563 (Q): CB 25.450 25.450 27.675 -2.225 RESID 563 (Q): H 8.524 8.524 8.366 0.158 RESID 564 (F): N 118.625 118.625 119.593 -0.968 RESID 564 (F): HA 4.427 4.427 4.223 0.204 RESID 564 (F): C 179.429 179.429 177.661 1.768 RESID 564 (F): CA 59.461 59.461 60.254 -0.793 RESID 564 (F): CB 38.488 38.488 38.627 -0.140 RESID 564 (F): H 8.904 8.904 9.011 -0.107 RESID 565 (M): N 120.996 120.996 120.291 0.705 RESID 565 (M): HA 3.720 3.720 3.093 0.627 RESID 565 (M): C 178.642 178.642 177.839 0.803 RESID 565 (M): CA 58.037 58.037 57.755 0.282 RESID 565 (M): H 7.153 7.153 7.826 -0.673 RESID 566 (S): N 115.706 115.706 115.298 0.408 RESID 566 (S): HA 3.720 3.720 4.029 -0.309 RESID 566 (S): C 176.710 176.710 176.474 0.236 RESID 566 (S): CA 60.633 60.633 61.731 -1.098 RESID 566 (S): CB 62.040 62.040 62.817 -0.777 RESID 566 (S): H 8.918 8.918 8.773 0.145 RESID 567 (S): N 114.335 114.335 117.287 -2.952 RESID 567 (S): HA 4.212 4.212 4.032 0.180 RESID 567 (S): C 176.849 176.849 176.311 0.538 RESID 567 (S): CA 60.868 60.868 61.378 -0.510 RESID 567 (S): CB 61.806 61.806 63.142 -1.337 RESID 567 (S): H 7.933 7.933 7.643 0.290 RESID 568 (H): N 120.659 120.659 121.894 -1.235 RESID 568 (H): HA 4.327 4.327 4.270 0.057 RESID 568 (H): C 177.652 177.652 177.382 0.270 RESID 568 (H): CA 58.992 58.992 59.575 -0.583 RESID 568 (H): CB 27.234 27.234 29.467 -2.233 RESID 568 (H): H 7.594 7.594 8.099 -0.505 RESID 569 (I): N 120.858 120.858 119.574 1.284 RESID 569 (I): HA 3.562 3.562 3.699 -0.137 RESID 569 (I): C 175.925 175.925 178.316 -2.391 RESID 569 (I): CA 66.729 66.729 65.208 1.521 RESID 569 (I): CB 37.198 37.198 37.808 -0.610 RESID 569 (I): H 8.640 8.640 8.439 0.201 RESID 570 (K): N 118.876 118.876 120.658 -1.782 RESID 570 (K): HA 4.329 4.329 4.241 0.088 RESID 570 (K): C 178.927 178.927 179.283 -0.356 RESID 570 (K): CA 59.461 59.461 59.586 -0.125 RESID 570 (K): CB 32.743 32.743 32.497 0.246 RESID 570 (K): H 8.463 8.463 8.125 0.338 RESID 571 (S): N 112.612 112.612 114.815 -2.203 RESID 571 (S): HA 4.323 4.323 4.218 0.105 RESID 571 (S): C 179.258 179.258 176.071 3.187 RESID 571 (S): CA 59.930 59.930 61.560 -1.630 RESID 571 (S): CB 62.978 62.978 63.308 -0.330 RESID 571 (S): H 7.997 7.997 8.049 -0.052 RESID 572 (V): N 120.208 120.208 119.538 0.670 RESID 572 (V): HA 3.789 3.789 3.764 0.025 RESID 572 (V): C 176.245 176.245 176.939 -0.694 RESID 572 (V): CA 63.916 63.916 64.327 -0.411 RESID 572 (V): CB 31.337 31.337 31.768 -0.431 RESID 572 (V): H 8.615 8.615 8.026 0.589 RESID 573 (H): N 113.735 113.735 116.044 -2.309 RESID 573 (H): HA 5.102 5.102 4.779 0.323 RESID 573 (H): C 177.042 177.042 175.193 1.849 RESID 573 (H): CA 53.376 53.376 55.516 -2.140 RESID 573 (H): CB 28.210 28.210 30.509 -2.299 RESID 573 (H): H 7.067 7.067 7.363 -0.296 RESID 574 (S): N 112.537 112.537 113.288 -0.751 RESID 574 (S): HA 4.421 4.421 4.284 0.137 RESID 574 (S): C 174.525 174.525 173.757 0.768 RESID 574 (S): CA 58.054 58.054 59.376 -1.322 RESID 574 (S): CB 61.102 61.102 61.568 -0.466 RESID 574 (S): H 7.325 7.325 8.053 -0.728 RESID 575 (Q): N 117.032 117.032 117.799 -0.767 RESID 575 (Q): HA 4.659 4.659 4.564 0.095 RESID 575 (Q): C 173.993 173.993 173.622 0.371 RESID 575 (Q): CA 53.376 53.376 54.271 -0.895 RESID 575 (Q): CB 32.743 32.743 32.936 -0.193 RESID 575 (Q): H 7.480 7.480 7.343 0.137 RESID 576 (D): N 118.953 118.953 120.996 -2.043 RESID 576 (D): HA 4.992 4.992 5.002 -0.010 RESID 576 (D): C 173.387 173.387 176.219 -2.832 RESID 576 (D): CA 50.094 50.094 50.020 0.074 RESID 576 (D): CB 41.301 41.301 42.120 -0.819 RESID 576 (D): H 8.173 8.173 8.541 -0.368 RESID 577 (P): HA 4.629 4.629 4.663 -0.034 RESID 577 (P): CA 63.212 63.212 64.068 -0.856 RESID 577 (P): CB 31.806 31.806 32.620 -0.814 RESID 578 (S): N 114.986 114.986 113.563 1.423 RESID 578 (S): HA 4.820 4.820 4.523 0.297 RESID 578 (S): C 176.301 176.301 175.622 0.679 RESID 578 (S): CA 58.054 58.054 58.802 -0.748 RESID 578 (S): CB 63.447 63.447 63.250 0.197 RESID 578 (S): H 8.387 8.387 8.315 0.072 RESID 579 (G): N 111.279 111.279 111.157 0.122 RESID 579 (G): C 175.262 175.262 174.350 0.912 RESID 579 (G): CA 44.935 44.935 44.919 0.016 RESID 579 (G): H 8.554 8.554 7.667 0.887 RESID 580 (D): N 121.402 121.402 119.872 1.530 RESID 580 (D): HA 4.700 4.700 4.901 -0.201 RESID 580 (D): C 174.329 174.329 176.238 -1.909 RESID 580 (D): CA 53.845 53.845 54.121 -0.276 RESID 580 (D): CB 40.012 40.012 40.467 -0.455 RESID 580 (D): H 8.386 8.386 8.571 -0.185 RESID 581 (S): N 115.668 115.668 115.598 0.070 RESID 581 (S): HA 4.421 4.421 4.468 -0.047 RESID 581 (S): C 176.108 176.108 175.049 1.059 RESID 581 (S): CA 58.054 58.054 58.533 -0.479 RESID 581 (S): CB 63.212 63.212 64.483 -1.271 RESID 581 (S): H 8.015 8.015 8.273 -0.258 RESID 582 (K): N 120.544 120.544 120.272 0.272 RESID 582 (K): HA 4.329 4.329 3.946 0.383 RESID 582 (K): C 174.302 174.302 175.482 -1.180 RESID 582 (K): CA 55.944 55.944 56.876 -0.932 RESID 582 (K): CB 30.868 30.868 30.132 0.736 RESID 582 (K): H 8.453 8.453 8.387 0.066 RESID 583 (L): N 119.514 119.514 118.308 1.206 RESID 583 (L): HA 4.458 4.458 4.358 0.100 RESID 583 (L): C 176.924 176.924 174.997 1.927 RESID 583 (L): CA 54.303 54.303 54.491 -0.188 RESID 583 (L): CB 43.060 43.060 42.197 0.863 RESID 583 (L): H 8.391 8.391 8.519 -0.128 RESID 584 (Y): N 115.291 115.291 113.658 1.633 RESID 584 (Y): HA 5.714 5.714 5.612 0.102 RESID 584 (Y): C 175.675 175.675 173.645 2.030 RESID 584 (Y): CA 54.303 54.303 54.758 -0.455 RESID 584 (Y): CB 42.420 42.420 41.786 0.634 RESID 584 (Y): H 7.625 7.625 6.990 0.635 RESID 585 (R): N 120.321 120.321 121.473 -1.152 RESID 585 (R): HA 4.407 4.407 4.583 -0.176 RESID 585 (R): C 172.342 172.342 174.169 -1.827 RESID 585 (R): CA 53.376 53.376 54.439 -1.063 RESID 585 (R): CB 33.916 33.916 34.349 -0.433 RESID 585 (R): H 9.141 9.141 8.852 0.289 RESID 586 (L): N 129.013 129.013 129.304 -0.291 RESID 586 (L): HA 4.768 4.768 4.762 0.006 RESID 586 (L): C 173.449 173.449 175.369 -1.920 RESID 586 (L): CA 52.438 52.438 53.960 -1.522 RESID 586 (L): CB 41.653 41.653 42.323 -0.670 RESID 586 (L): H 8.581 8.581 8.707 -0.126 RESID 587 (H): N 127.447 127.447 127.164 0.283 RESID 587 (H): HA 4.650 4.650 4.893 -0.243 RESID 587 (H): C 175.512 175.512 173.526 1.986 RESID 587 (H): CA 55.544 55.544 55.440 0.104 RESID 587 (H): CB 29.930 29.930 31.056 -1.126 RESID 587 (H): H 9.132 9.132 8.705 0.427 RESID 588 (P): HA 4.441 4.441 4.559 -0.118 RESID 588 (P): CA 62.509 62.509 63.057 -0.548 RESID 588 (P): CB 31.688 31.688 32.624 -0.936 RESID 589 (C): N 124.057 124.057 121.223 2.834 RESID 589 (C): HA 4.275 4.275 4.477 -0.202 RESID 589 (C): C 174.401 174.401 175.063 -0.662 RESID 589 (C): CA 58.289 58.289 57.434 0.855 RESID 589 (C): CB 26.413 26.413 29.356 -2.943 RESID 589 (C): H 9.475 9.475 8.868 0.607 RESID 590 (R): N 130.942 130.942 127.817 3.125 RESID 590 (R): HA 4.689 4.689 4.614 0.075 RESID 590 (R): C 175.091 175.091 176.984 -1.893 RESID 590 (R): CA 55.241 55.241 56.058 -0.817 RESID 590 (R): CB 30.633 30.633 31.132 -0.499 RESID 590 (R): H 7.227 7.227 9.300 -2.073 RESID 591 (S): N 117.243 117.243 116.963 0.280 RESID 591 (S): HA 4.342 4.342 4.341 0.001 RESID 591 (S): C 178.367 178.367 174.886 3.481 RESID 591 (S): CA 59.695 59.695 61.083 -1.388 RESID 591 (S): CB 61.923 61.923 63.866 -1.943 RESID 591 (S): H 9.571 9.571 8.889 0.682 RESID 592 (L): N 121.308 121.308 117.483 3.825 RESID 592 (L): HA 4.778 4.778 4.742 0.036 RESID 592 (L): C 173.260 173.260 175.553 -2.293 RESID 592 (L): CA 52.846 52.846 53.379 -0.533 RESID 592 (L): CB 45.404 45.404 43.902 1.502 RESID 592 (L): H 7.369 7.369 7.270 0.099 RESID 593 (Q): N 122.109 122.109 120.600 1.509 RESID 593 (Q): HA 4.564 4.564 4.387 0.177 RESID 593 (Q): C 175.827 175.827 175.059 0.768 RESID 593 (Q): CA 54.303 54.303 56.026 -1.723 RESID 593 (Q): CB 26.882 26.882 27.610 -0.728 RESID 593 (Q): H 8.599 8.599 8.464 0.135 RESID 594 (I): N 118.085 118.085 120.346 -2.261 RESID 594 (I): HA 4.755 4.755 4.514 0.241 RESID 594 (I): C 175.093 175.093 174.719 0.374 RESID 594 (I): CA 58.831 58.831 58.995 -0.164 RESID 594 (I): CB 42.591 42.591 40.867 1.724 RESID 594 (I): H 7.635 7.635 7.894 -0.259 RESID 595 (R): N 123.800 123.800 121.523 2.277 RESID 595 (R): HA 4.038 4.038 4.288 -0.250 RESID 595 (R): C 175.440 175.440 175.426 0.014 RESID 595 (R): CA 56.386 56.386 56.249 0.137 RESID 595 (R): CB 30.516 30.516 30.699 -0.183 RESID 595 (R): H 9.075 9.075 8.293 0.782 RESID 596 (Q): N 124.290 124.290 121.061 3.229 RESID 596 (Q): HA 4.420 4.420 4.298 0.122 RESID 596 (Q): C 174.630 174.630 174.744 -0.114 RESID 596 (Q): CA 52.907 52.907 54.623 -1.716 RESID 596 (Q): CB 30.164 30.164 31.051 -0.887 RESID 596 (Q): H 8.495 8.495 8.341 0.154 RESID 597 (Y): N 121.829 121.829 121.645 0.184 RESID 597 (Y): HA 4.767 4.767 4.238 0.529 RESID 597 (Y): C 175.453 175.453 177.123 -1.670 RESID 597 (Y): CA 57.467 57.467 57.698 -0.231 RESID 597 (Y): CB 38.839 38.839 38.597 0.242 RESID 597 (Y): H 7.966 7.966 8.276 -0.310 RESID 598 (A): N 129.272 129.272 124.605 4.667 RESID 598 (A): HA 4.191 4.191 4.075 0.116 RESID 598 (A): C 177.425 177.425 177.821 -0.396 RESID 598 (A): CA 54.040 54.040 54.364 -0.324 RESID 598 (A): CB 17.749 17.749 18.256 -0.507 RESID 598 (A): H 9.540 9.540 8.871 0.669 RESID 599 (Y): N 115.845 115.845 112.735 3.110 RESID 599 (Y): HA 4.560 4.560 4.503 0.057 RESID 599 (Y): C 173.276 173.276 175.998 -2.722 RESID 599 (Y): CA 58.172 58.172 57.986 0.186 RESID 599 (Y): CB 36.432 36.432 37.645 -1.213 RESID 599 (Y): H 8.496 8.496 7.805 0.691 RESID 600 (L): N 120.764 120.764 118.732 2.032 RESID 600 (L): HA 4.260 4.260 4.299 -0.039 RESID 600 (L): C 176.164 176.164 178.634 -2.470 RESID 600 (L): CA 54.303 54.303 55.170 -0.867 RESID 600 (L): CB 41.419 41.419 41.239 0.180 RESID 600 (L): H 7.299 7.299 7.350 -0.051 RESID 601 (S): N 114.419 114.419 115.241 -0.822 RESID 601 (S): HA 4.418 4.418 4.194 0.224 RESID 601 (S): C 177.754 177.754 175.188 2.566 RESID 601 (S): CA 58.054 58.054 60.895 -2.841 RESID 601 (S): CB 63.212 63.212 63.629 -0.417 RESID 601 (S): H 7.896 7.896 7.720 0.176 RESID 602 (D): N 122.293 122.293 118.704 3.589 RESID 602 (D): HA 4.651 4.651 4.818 -0.167 RESID 602 (D): C 174.087 174.087 175.591 -1.504 RESID 602 (D): CA 53.845 53.845 53.455 0.390 RESID 602 (D): CB 40.481 40.481 42.795 -2.314 RESID 602 (D): H 8.257 8.257 7.730 0.527 RESID 603 (R): N 121.398 121.398 124.326 -2.928 RESID 603 (R): HA 4.454 4.454 4.365 0.089 RESID 603 (R): C 176.111 176.111 175.387 0.724 RESID 603 (R): CA 55.241 55.241 56.127 -0.886 RESID 603 (R): CB 30.164 30.164 29.963 0.201 RESID 603 (R): H 8.234 8.234 8.399 -0.165 N HA C CA CB H RESID 474 (K): -3.140 -0.125 -0.125 -0.877 -0.631 0.114 RESID 475 (R): -0.959 0.121 0.641 -0.886 0.113 -0.009 RESID 476 (M): -2.333 -0.180 1.807 -1.260 -0.739 -0.043 RESID 477 (K): 0.716 -0.119 1.305 0.026 -1.629 0.280 RESID 478 (V): 2.205 0.083 1.948 -1.431 0.287 0.557 RESID 479 (K): -1.470 -0.020 0.414 -1.693 -0.550 0.325 RESID 480 (H): 2.922 -0.408 1.989 -0.159 0.925 0.618 RESID 481 (D): ----- -0.381 -0.864 -1.859 -2.129 ----- RESID 482 (D): 1.017 0.106 0.313 0.154 -1.233 -0.286 RESID 483 (H): 0.219 0.462 2.563 -0.195 0.142 0.490 RESID 484 (Y): 1.411 0.038 6.100 -0.715 -0.826 -0.084 RESID 485 (E): -0.332 0.496 -1.319 -0.958 0.249 0.115 RESID 486 (L): -2.050 -0.087 0.752 -0.296 1.137 0.080 RESID 487 (I): -2.636 0.505 -1.038 -1.521 -0.853 0.003 RESID 488 (V): 1.446 0.135 1.458 0.037 -1.266 0.892 RESID 489 (D): 1.639 0.051 -1.011 -0.191 -1.377 0.051 RESID 490 (G): 0.088 ----- 2.033 -0.634 ----- -0.120 RESID 491 (R): 2.067 -0.021 -1.832 -0.723 0.163 0.102 RESID 492 (V): -0.217 0.325 -1.374 -0.092 0.474 -0.487 RESID 493 (Y): -2.082 -0.185 -1.244 2.394 1.968 0.238 RESID 494 (Y): -3.194 -0.203 -2.154 -1.155 1.085 0.608 RESID 495 (I): 1.311 0.056 -0.936 -1.764 -3.318 0.037 RESID 496 (C): -0.226 -0.210 -0.881 1.771 1.149 0.332 RESID 497 (I): 3.682 -0.051 1.326 -0.764 1.623 0.117 RESID 498 (V): 3.398 0.139 -1.418 -0.823 0.607 0.902 RESID 499 (C): 5.095 0.299 2.181 0.094 2.350 0.387 RESID 500 (K): -0.830 0.241 0.411 0.334 -1.371 -0.079 RESID 501 (R): 1.552 -0.103 -0.130 2.416 -1.512 0.320 RESID 502 (S): -4.712 0.352 1.252 -1.803 0.753 -0.685 RESID 503 (Y): -1.136 0.268 -1.610 -0.473 0.517 0.540 RESID 504 (V): -0.955 0.284 0.463 -1.560 0.408 1.377 RESID 505 (C): -2.518 0.230 1.503 -0.850 6.862 -0.346 RESID 506 (L): 4.563 -0.243 -3.405 -1.431 -1.981 -0.230 RESID 507 (T): -0.830 -0.013 1.891 -1.611 -1.795 -0.059 RESID 508 (S): 1.119 0.025 2.363 -1.377 0.005 -0.336 RESID 509 (L): 3.843 -0.268 -1.069 -0.514 -2.676 -0.475 RESID 510 (R): 1.809 -0.086 -0.434 3.947 0.200 -0.451 RESID 511 (R): 2.062 0.210 0.489 -0.159 -0.189 0.234 RESID 512 (H): -1.108 -0.006 0.724 -1.173 -2.570 0.160 RESID 513 (F): -2.104 -0.314 -0.554 -0.335 0.001 0.065 RESID 514 (N): -4.905 0.637 -1.012 -0.790 1.620 0.999 RESID 515 (I): -4.120 -0.198 0.353 -0.067 -0.245 0.133 RESID 516 (H): -4.364 0.163 -1.355 -3.586 -2.618 -0.372 RESID 517 (S): -1.435 -0.006 1.592 -0.865 -0.873 0.038 RESID 518 (W): 2.655 -0.434 -1.311 -0.910 -0.843 1.580 RESID 519 (E): 4.809 -0.091 -1.213 0.708 -0.414 -0.120 RESID 520 (K): -1.146 0.143 3.489 -0.991 0.130 1.102 RESID 521 (K): -4.676 0.252 -0.609 -1.261 1.448 -0.044 RESID 522 (Y): -5.028 0.085 1.056 -0.597 -1.195 -0.995 RESID 523 (P): ----- 0.110 ----- -0.598 -0.700 ----- RESID 524 (C): 4.500 -0.157 0.548 2.462 0.074 0.608 RESID 525 (R): 9.430 -0.070 -0.399 0.330 -2.674 1.062 RESID 526 (Y): 3.366 0.155 0.799 -0.115 -0.299 2.308 RESID 527 (C): 7.332 0.220 0.808 1.987 -1.154 0.955 RESID 528 (E): -2.131 0.124 -2.961 1.134 0.770 0.088 RESID 529 (K): 4.191 -0.247 1.996 1.304 -0.279 1.108 RESID 530 (V): -0.772 0.111 -0.210 -0.879 -0.193 -0.261 RESID 531 (F): -2.940 ----- -0.430 0.298 0.393 -0.663 RESID 532 (P): ----- 0.299 ----- -0.731 -1.911 ----- RESID 533 (L): 4.463 -0.072 -1.489 2.019 -0.953 -0.849 RESID 534 (A): 1.151 -0.391 -3.207 -0.333 0.931 -0.202 RESID 535 (E): 1.358 0.694 1.784 -0.622 ----- 0.859 RESID 536 (Y): -4.689 0.298 0.323 -2.229 -1.461 -1.563 RESID 537 (R): 0.576 -0.463 1.190 -0.824 -2.396 -0.620 RESID 538 (T): 2.899 -0.143 0.936 -1.060 -1.780 0.376 RESID 539 (K): -2.653 -0.033 -2.889 -1.339 0.075 -0.226 RESID 540 (H): -1.365 0.140 1.872 -0.765 -1.719 -0.582 RESID 541 (E): 2.207 -0.128 -1.135 1.848 -0.057 1.212 RESID 542 (I): 1.417 0.552 1.850 -3.643 -1.411 -0.224 RESID 543 (H): 0.542 -0.022 1.027 -0.186 -3.026 0.092 RESID 544 (H): -0.729 -0.052 1.066 -0.763 6.795 0.078 RESID 545 (T): -0.897 0.073 1.287 -0.968 -0.764 -0.144 RESID 546 (G): 2.609 ----- 3.575 -0.557 ----- 0.677 RESID 547 (E): 2.797 -0.135 -2.784 -0.265 -0.513 -0.322 RESID 548 (R): 0.926 0.080 -1.135 -1.796 -1.181 0.317 RESID 549 (R): 0.920 -0.400 -0.198 1.410 0.528 0.707 RESID 550 (Y): -3.472 ----- 1.042 0.753 1.265 0.025 RESID 551 (Q): 0.486 0.553 0.307 -0.869 0.111 0.280 RESID 552 (C): 0.029 -0.235 -0.653 0.597 3.723 0.104 RESID 553 (L): 1.893 0.342 -0.429 -1.659 -1.237 -0.198 RESID 554 (A): 3.405 0.176 -0.330 -0.503 -2.148 0.434 RESID 555 (C): 0.415 0.261 2.441 -0.056 1.939 0.072 RESID 556 (G): 3.331 ----- 2.198 0.474 ----- -0.779 RESID 557 (K): 1.277 -0.037 -1.377 1.077 0.508 0.453 RESID 558 (S): -1.622 0.309 0.975 -0.784 -0.310 -0.377 RESID 559 (F): -2.216 -0.017 -2.365 -0.414 2.053 0.559 RESID 560 (I): -1.620 0.310 1.398 -1.019 0.987 0.677 RESID 561 (N): 2.514 -0.294 0.798 -0.971 -0.290 -0.287 RESID 562 (Y): -1.852 ----- -4.398 -0.304 0.765 -0.295 RESID 563 (Q): 0.933 -0.036 -2.181 1.336 -2.225 0.158 RESID 564 (F): -0.968 0.204 1.768 -0.793 -0.140 -0.107 RESID 565 (M): 0.705 0.627 0.803 0.282 ----- -0.673 RESID 566 (S): 0.408 -0.309 0.236 -1.098 -0.777 0.145 RESID 567 (S): -2.952 0.180 0.538 -0.510 -1.337 0.290 RESID 568 (H): -1.235 0.057 0.270 -0.583 -2.233 -0.505 RESID 569 (I): 1.284 -0.137 -2.391 1.521 -0.610 0.201 RESID 570 (K): -1.782 0.088 -0.356 -0.125 0.246 0.338 RESID 571 (S): -2.203 0.105 3.187 -1.630 -0.330 -0.052 RESID 572 (V): 0.670 0.025 -0.694 -0.411 -0.431 0.589 RESID 573 (H): -2.309 0.323 1.849 -2.140 -2.299 -0.296 RESID 574 (S): -0.751 0.137 0.768 -1.322 -0.466 -0.728 RESID 575 (Q): -0.767 0.095 0.371 -0.895 -0.193 0.137 RESID 576 (D): -2.043 -0.010 -2.832 0.074 -0.819 -0.368 RESID 577 (P): ----- -0.034 ----- -0.856 -0.814 ----- RESID 578 (S): 1.423 0.297 0.679 -0.748 0.197 0.072 RESID 579 (G): 0.122 ----- 0.912 0.016 ----- 0.887 RESID 580 (D): 1.530 -0.201 -1.909 -0.276 -0.455 -0.185 RESID 581 (S): 0.070 -0.047 1.059 -0.479 -1.271 -0.258 RESID 582 (K): 0.272 0.383 -1.180 -0.932 0.736 0.066 RESID 583 (L): 1.206 0.100 1.927 -0.188 0.863 -0.128 RESID 584 (Y): 1.633 0.102 2.030 -0.455 0.634 0.635 RESID 585 (R): -1.152 -0.176 -1.827 -1.063 -0.433 0.289 RESID 586 (L): -0.291 0.006 -1.920 -1.522 -0.670 -0.126 RESID 587 (H): 0.283 -0.243 1.986 0.104 -1.126 0.427 RESID 588 (P): ----- -0.118 ----- -0.548 -0.936 ----- RESID 589 (C): 2.834 -0.202 -0.662 0.855 -2.943 0.607 RESID 590 (R): 3.125 0.075 -1.893 -0.817 -0.499 -2.073 RESID 591 (S): 0.280 0.001 3.481 -1.388 -1.943 0.682 RESID 592 (L): 3.825 0.036 -2.293 -0.533 1.502 0.099 RESID 593 (Q): 1.509 0.177 0.768 -1.723 -0.728 0.135 RESID 594 (I): -2.261 0.241 0.374 -0.164 1.724 -0.259 RESID 595 (R): 2.277 -0.250 0.014 0.137 -0.183 0.782 RESID 596 (Q): 3.229 0.122 -0.114 -1.716 -0.887 0.154 RESID 597 (Y): 0.184 0.529 -1.670 -0.231 0.242 -0.310 RESID 598 (A): 4.667 0.116 -0.396 -0.324 -0.507 0.669 RESID 599 (Y): 3.110 0.057 -2.722 0.186 -1.213 0.691 RESID 600 (L): 2.032 -0.039 -2.470 -0.867 0.180 -0.051 RESID 601 (S): -0.822 0.224 2.566 -2.841 -0.417 0.176 RESID 602 (D): 3.589 -0.167 -1.504 0.390 -2.314 0.527 RESID 603 (R): -2.928 0.089 0.724 -0.886 0.201 -0.165 DATA CS_STAT_INFO N RMS: 2.621 ppm Count: 125 Average Difference: -0.375 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 132 Average Difference: -0.063 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 1.719 ppm Count: 126 Average Difference: -0.100 +/- 1.723 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 131 Average Difference: 0.448 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.573 ppm Count: 125 Average Difference: 0.311 +/- 1.548 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 125 Average Difference: -0.124 +/- 0.579 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 4.861 -0.046 RESID 473 (N): CA 52.204 52.204 52.991 -0.787 RESID 473 (N): CB 38.371 38.371 39.215 -0.844 RESID 474 (K): N 122.150 122.150 120.116 2.034 RESID 474 (K): HA 4.375 4.375 4.344 0.031 RESID 474 (K): C 174.965 174.965 176.555 -1.590 RESID 474 (K): CA 55.944 55.944 55.804 0.140 RESID 474 (K): CB 32.405 32.405 33.256 -0.851 RESID 474 (K): H 8.586 8.586 8.350 0.236 RESID 475 (R): N 122.278 122.278 122.100 0.178 RESID 475 (R): HA 4.374 4.374 4.246 0.128 RESID 475 (R): C 176.695 176.695 175.292 1.403 RESID 475 (R): CA 55.944 55.944 56.909 -0.965 RESID 475 (R): CB 30.164 30.164 29.547 0.616 RESID 475 (R): H 8.662 8.662 8.510 0.152 RESID 476 (M): N 122.046 122.046 124.996 -2.950 RESID 476 (M): HA 4.496 4.496 4.652 -0.156 RESID 476 (M): C 176.359 176.359 174.493 1.866 RESID 476 (M): CA 54.537 54.537 55.224 -0.687 RESID 476 (M): CB 32.509 32.509 35.097 -2.588 RESID 476 (M): H 8.490 8.490 8.267 0.223 RESID 477 (K): N 123.768 123.768 124.696 -0.928 RESID 477 (K): HA 4.384 4.384 4.554 -0.170 RESID 477 (K): C 176.015 176.015 174.530 1.485 RESID 477 (K): CA 55.834 55.834 56.229 -0.395 RESID 477 (K): CB 32.107 32.107 32.034 0.073 RESID 477 (K): H 8.472 8.472 8.684 -0.212 RESID 478 (V): N 122.460 122.460 117.554 4.906 RESID 478 (V): HA 4.054 4.054 4.039 0.015 RESID 478 (V): C 176.320 176.320 173.764 2.556 RESID 478 (V): CA 61.337 61.337 62.834 -1.496 RESID 478 (V): CB 32.275 32.275 33.125 -0.850 RESID 478 (V): H 8.230 8.230 7.480 0.750 RESID 479 (K): N 126.119 126.119 128.594 -2.475 RESID 479 (K): HA 4.365 4.365 4.524 -0.159 RESID 479 (K): C 175.605 175.605 174.398 1.207 RESID 479 (K): CA 55.006 55.006 56.409 -1.403 RESID 479 (K): CB 32.098 32.098 33.829 -1.731 RESID 479 (K): H 8.453 8.453 8.323 0.130 RESID 480 (H): N 121.065 121.065 120.091 0.974 RESID 480 (H): HA 4.713 4.713 4.668 0.045 RESID 480 (H): C 175.937 175.937 173.346 2.591 RESID 480 (H): CA 54.537 54.537 54.991 -0.454 RESID 480 (H): CB 30.047 30.047 30.655 -0.608 RESID 480 (H): H 8.559 8.559 8.516 0.043 RESID 481 (D): HA 4.392 4.392 4.704 -0.312 RESID 481 (D): C 174.413 174.413 175.693 -1.280 RESID 481 (D): CA 52.907 52.907 54.458 -1.551 RESID 481 (D): CB 39.543 39.543 41.659 -2.116 RESID 482 (D): N 118.362 118.362 114.754 3.608 RESID 482 (D): HA 4.710 4.710 4.521 0.189 RESID 482 (D): C 175.104 175.104 174.726 0.378 RESID 482 (D): CA 53.376 53.376 53.708 -0.332 RESID 482 (D): CB 39.308 39.308 40.693 -1.385 RESID 482 (D): H 8.216 8.216 8.187 0.029 RESID 483 (H): N 113.578 113.578 114.006 -0.428 RESID 483 (H): HA 5.886 5.886 5.171 0.715 RESID 483 (H): C 175.274 175.274 172.720 2.554 RESID 483 (H): CA 55.241 55.241 55.476 -0.235 RESID 483 (H): CB 32.040 32.040 31.717 0.323 RESID 483 (H): H 7.692 7.692 7.259 0.433 RESID 484 (Y): N 116.271 116.271 113.703 2.568 RESID 484 (Y): HA 5.003 5.003 4.934 0.069 RESID 484 (Y): C 180.038 180.038 173.748 6.290 RESID 484 (Y): CA 55.241 55.241 56.003 -0.762 RESID 484 (Y): CB 39.777 39.777 40.526 -0.749 RESID 484 (Y): H 8.493 8.493 8.769 -0.276 RESID 485 (E): N 120.840 120.840 121.231 -0.391 RESID 485 (E): HA 5.301 5.301 4.812 0.489 RESID 485 (E): C 174.101 174.101 175.533 -1.432 RESID 485 (E): CA 54.772 54.772 55.888 -1.115 RESID 485 (E): CB 31.337 31.337 31.186 0.151 RESID 485 (E): H 8.873 8.873 8.792 0.081 RESID 486 (L): N 125.807 125.807 126.794 -0.987 RESID 486 (L): HA 4.762 4.762 4.827 -0.065 RESID 486 (L): C 175.613 175.613 175.073 0.540 RESID 486 (L): CA 53.645 53.645 54.093 -0.448 RESID 486 (L): CB 45.873 45.873 44.908 0.965 RESID 486 (L): H 8.957 8.957 8.782 0.175 RESID 487 (I): N 125.332 125.332 127.927 -2.595 RESID 487 (I): HA 5.007 5.007 4.374 0.633 RESID 487 (I): C 174.543 174.543 175.510 -0.967 RESID 487 (I): CA 59.695 59.695 61.602 -1.907 RESID 487 (I): CB 37.433 37.433 38.400 -0.967 RESID 487 (I): H 8.549 8.549 8.522 0.027 RESID 488 (V): N 129.307 129.307 128.328 0.979 RESID 488 (V): HA 4.304 4.304 4.102 0.202 RESID 488 (V): C 176.678 176.678 174.904 1.774 RESID 488 (V): CA 60.868 60.868 60.813 0.055 RESID 488 (V): CB 33.681 33.681 34.466 -0.785 RESID 488 (V): H 9.456 9.456 8.609 0.847 RESID 489 (D): N 128.884 128.884 127.557 1.327 RESID 489 (D): HA 4.301 4.301 4.254 0.047 RESID 489 (D): C 176.084 176.084 176.822 -0.738 RESID 489 (D): CA 54.537 54.537 54.765 -0.228 RESID 489 (D): CB 39.074 39.074 40.121 -1.047 RESID 489 (D): H 9.144 9.144 9.011 0.133 RESID 490 (G): N 102.410 102.410 104.742 -2.332 RESID 490 (G): C 175.998 175.998 174.326 1.672 RESID 490 (G): CA 44.818 44.818 45.103 -0.285 RESID 490 (G): H 8.210 8.210 8.196 0.014 RESID 491 (R): N 122.605 122.605 121.998 0.607 RESID 491 (R): HA 4.597 4.597 4.534 0.063 RESID 491 (R): C 173.256 173.256 175.101 -1.845 RESID 491 (R): CA 53.610 53.610 55.069 -1.459 RESID 491 (R): CB 32.040 32.040 31.465 0.575 RESID 491 (R): H 7.938 7.938 7.751 0.187 RESID 492 (V): N 123.769 123.769 123.397 0.372 RESID 492 (V): HA 4.128 4.128 3.817 0.311 RESID 492 (V): C 173.470 173.470 175.165 -1.695 RESID 492 (V): CA 62.210 62.210 62.473 -0.263 RESID 492 (V): CB 32.040 32.040 31.471 0.569 RESID 492 (V): H 8.157 8.157 8.491 -0.334 RESID 493 (Y): N 124.842 124.842 127.185 -2.343 RESID 493 (Y): HA 4.632 4.632 4.827 -0.195 RESID 493 (Y): C 174.288 174.288 175.669 -1.381 RESID 493 (Y): CA 56.308 56.308 53.943 2.365 RESID 493 (Y): CB 40.481 40.481 38.423 2.058 RESID 493 (Y): H 8.981 8.981 8.704 0.277 RESID 494 (Y): N 120.511 120.511 123.651 -3.140 RESID 494 (Y): HA 4.763 4.763 4.951 -0.188 RESID 494 (Y): C 173.811 173.811 175.856 -2.045 RESID 494 (Y): CA 56.764 56.764 57.845 -1.081 RESID 494 (Y): CB 38.722 38.722 38.036 0.686 RESID 494 (Y): H 9.235 9.235 8.503 0.732 RESID 495 (I): N 124.930 124.930 123.139 1.791 RESID 495 (I): HA 4.780 4.780 4.810 -0.030 RESID 495 (I): C 174.764 174.764 175.614 -0.850 RESID 495 (I): CA 57.714 57.714 59.237 -1.523 RESID 495 (I): CB 36.729 36.729 40.430 -3.701 RESID 495 (I): H 9.136 9.136 9.162 -0.026 RESID 496 (C): N 127.535 127.535 127.478 0.057 RESID 496 (C): HA 4.745 4.745 4.770 -0.025 RESID 496 (C): C 176.128 176.128 176.933 -0.805 RESID 496 (C): CA 60.574 60.574 58.916 1.658 RESID 496 (C): CB 29.227 29.227 28.165 1.062 RESID 496 (C): H 9.016 9.016 8.616 0.400 RESID 497 (I): N 129.645 129.645 126.388 3.257 RESID 497 (I): HA 4.176 4.176 4.159 0.017 RESID 497 (I): C 177.925 177.925 176.749 1.176 RESID 497 (I): CA 63.447 63.447 64.567 -1.120 RESID 497 (I): CB 39.543 39.543 37.761 1.782 RESID 497 (I): H 8.295 8.295 8.356 -0.061 RESID 498 (V): N 123.791 123.791 122.104 1.687 RESID 498 (V): HA 3.939 3.939 3.758 0.181 RESID 498 (V): C 176.127 176.127 177.449 -1.322 RESID 498 (V): CA 64.619 64.619 65.662 -1.043 RESID 498 (V): CB 32.275 32.275 31.600 0.675 RESID 498 (V): H 8.993 8.993 8.251 0.742 RESID 499 (C): N 117.267 117.267 112.177 5.090 RESID 499 (C): HA 5.157 5.157 4.872 0.285 RESID 499 (C): C 177.106 177.106 174.923 2.183 RESID 499 (C): CA 57.820 57.820 57.766 0.054 RESID 499 (C): CB 31.571 31.571 29.344 2.227 RESID 499 (C): H 8.307 8.307 7.956 0.351 RESID 500 (K): N 117.950 117.950 118.948 -0.998 RESID 500 (K): HA 4.306 4.306 4.077 0.229 RESID 500 (K): C 175.869 175.869 175.436 0.433 RESID 500 (K): CA 57.585 57.585 57.210 0.375 RESID 500 (K): CB 28.289 28.289 29.698 -1.409 RESID 500 (K): H 8.169 8.169 8.220 -0.051 RESID 501 (R): N 121.270 121.270 119.695 1.575 RESID 501 (R): HA 4.090 4.090 4.206 -0.116 RESID 501 (R): C 175.587 175.587 175.627 -0.040 RESID 501 (R): CA 58.289 58.289 55.877 2.412 RESID 501 (R): CB 29.694 29.694 31.249 -1.555 RESID 501 (R): H 8.071 8.071 7.758 0.313 RESID 502 (S): N 112.997 112.997 117.697 -4.700 RESID 502 (S): HA 5.003 5.003 4.699 0.304 RESID 502 (S): C 174.417 174.417 173.152 1.265 RESID 502 (S): CA 55.475 55.475 57.133 -1.658 RESID 502 (S): CB 65.088 65.088 64.460 0.628 RESID 502 (S): H 7.553 7.553 8.263 -0.710 RESID 503 (Y): N 121.115 121.115 122.157 -1.042 RESID 503 (Y): HA 4.996 4.996 4.655 0.341 RESID 503 (Y): C 173.707 173.707 175.379 -1.672 RESID 503 (Y): CA 57.585 57.585 57.668 -0.083 RESID 503 (Y): CB 42.244 42.244 41.662 0.582 RESID 503 (Y): H 8.958 8.958 8.607 0.351 RESID 504 (V): N 119.390 119.390 120.440 -1.050 RESID 504 (V): HA 4.376 4.376 3.985 0.391 RESID 504 (V): C 176.390 176.390 175.510 0.880 RESID 504 (V): CA 62.275 62.275 64.203 -1.928 RESID 504 (V): CB 33.025 33.025 32.525 0.500 RESID 504 (V): H 9.988 9.988 8.541 1.447 RESID 505 (C): N 113.800 113.800 115.873 -2.073 RESID 505 (C): HA 4.998 4.998 4.814 0.184 RESID 505 (C): C 176.603 176.603 175.168 1.435 RESID 505 (C): CA 56.647 56.647 57.529 -0.881 RESID 505 (C): CB 38.406 38.406 30.849 7.557 RESID 505 (C): H 7.518 7.518 7.826 -0.308 RESID 506 (L): N 129.535 129.535 125.727 3.808 RESID 506 (L): HA 3.325 3.325 3.560 -0.235 RESID 506 (L): C 174.727 174.727 178.248 -3.521 RESID 506 (L): CA 56.647 56.647 58.311 -1.664 RESID 506 (L): CB 39.308 39.308 41.099 -1.791 RESID 506 (L): H 8.602 8.602 8.732 -0.130 RESID 507 (T): N 108.833 108.833 109.642 -0.809 RESID 507 (T): HA 3.820 3.820 3.827 -0.007 RESID 507 (T): C 178.905 178.905 176.919 1.986 RESID 507 (T): CA 64.150 64.150 65.765 -1.615 RESID 507 (T): CB 66.260 66.260 68.117 -1.857 RESID 507 (T): H 8.087 8.087 8.205 -0.118 RESID 508 (S): N 119.009 119.009 118.684 0.325 RESID 508 (S): HA 4.123 4.123 4.031 0.092 RESID 508 (S): C 178.467 178.467 176.047 2.420 RESID 508 (S): CA 59.461 59.461 61.112 -1.651 RESID 508 (S): CB 62.978 62.978 62.910 0.069 RESID 508 (S): H 7.230 7.230 7.593 -0.363 RESID 509 (L): N 127.365 127.365 123.483 3.882 RESID 509 (L): HA 3.216 3.216 3.460 -0.244 RESID 509 (L): C 176.740 176.740 177.698 -0.958 RESID 509 (L): CA 57.351 57.351 57.974 -0.623 RESID 509 (L): CB 39.074 39.074 41.721 -2.647 RESID 509 (L): H 7.114 7.114 7.215 -0.101 RESID 510 (R): N 119.955 119.955 118.098 1.857 RESID 510 (R): HA 3.843 3.843 3.956 -0.113 RESID 510 (R): C 178.472 178.472 178.862 -0.390 RESID 510 (R): CA 61.766 61.766 57.802 3.964 RESID 510 (R): CB 28.992 28.992 28.788 0.204 RESID 510 (R): H 8.100 8.100 8.511 -0.411 RESID 511 (R): N 120.947 120.947 119.180 1.767 RESID 511 (R): HA 4.078 4.078 3.846 0.232 RESID 511 (R): C 178.262 178.262 177.741 0.521 RESID 511 (R): CA 59.054 59.054 59.235 -0.181 RESID 511 (R): CB 29.695 29.695 29.908 -0.213 RESID 511 (R): H 7.802 7.802 7.984 -0.182 RESID 512 (H): N 116.820 116.820 117.538 -0.718 RESID 512 (H): HA 4.219 4.219 4.252 -0.033 RESID 512 (H): C 178.069 178.069 177.448 0.621 RESID 512 (H): CA 57.507 57.507 58.715 -1.208 RESID 512 (H): CB 27.390 27.390 30.066 -2.676 RESID 512 (H): H 7.809 7.809 7.844 -0.035 RESID 513 (F): N 118.415 118.415 121.119 -2.704 RESID 513 (F): HA 3.620 3.620 3.981 -0.361 RESID 513 (F): C 176.026 176.026 176.599 -0.573 RESID 513 (F): CA 61.102 61.102 61.578 -0.475 RESID 513 (F): CB 38.996 38.996 39.026 -0.030 RESID 513 (F): H 8.898 8.898 8.846 0.052 RESID 514 (N): N 114.080 114.080 118.796 -4.716 RESID 514 (N): HA 4.988 4.988 4.342 0.646 RESID 514 (N): C 176.236 176.236 177.302 -1.066 RESID 514 (N): CA 55.006 55.006 55.697 -0.691 RESID 514 (N): CB 40.129 40.129 38.529 1.600 RESID 514 (N): H 8.678 8.678 7.710 0.968 RESID 515 (I): N 114.035 114.035 118.153 -4.118 RESID 515 (I): HA 2.997 2.997 3.164 -0.167 RESID 515 (I): C 176.292 176.292 175.898 0.394 RESID 515 (I): CA 63.447 63.447 63.398 0.049 RESID 515 (I): CB 37.198 37.198 37.486 -0.288 RESID 515 (I): H 7.919 7.919 7.791 0.128 RESID 516 (H): N 113.136 113.136 117.572 -4.436 RESID 516 (H): HA 4.767 4.767 4.571 0.196 RESID 516 (H): C 175.870 175.870 177.229 -1.359 RESID 516 (H): CA 54.542 54.542 58.257 -3.715 RESID 516 (H): CB 27.585 27.585 30.268 -2.683 RESID 516 (H): H 7.170 7.170 7.565 -0.395 RESID 517 (S): N 112.852 112.852 114.039 -1.187 RESID 517 (S): HA 4.359 4.359 4.308 0.051 RESID 517 (S): C 177.067 177.067 175.435 1.632 RESID 517 (S): CA 58.758 58.758 59.571 -0.813 RESID 517 (S): CB 63.447 63.447 64.250 -0.803 RESID 517 (S): H 7.886 7.886 7.809 0.077 RESID 518 (W): N 122.824 122.824 121.020 1.804 RESID 518 (W): HA 4.005 4.005 4.370 -0.365 RESID 518 (W): C 175.133 175.133 176.749 -1.616 RESID 518 (W): CA 57.820 57.820 58.493 -0.673 RESID 518 (W): CB 25.710 25.710 26.553 -0.843 RESID 518 (W): H 9.274 9.274 7.855 1.419 RESID 519 (E): N 119.673 119.673 117.102 2.571 RESID 519 (E): HA 4.042 4.042 4.171 -0.129 RESID 519 (E): C 175.353 175.353 176.427 -1.074 RESID 519 (E): CA 58.758 58.758 58.022 0.736 RESID 519 (E): CB 29.695 29.695 30.027 -0.332 RESID 519 (E): H 7.828 7.828 7.861 -0.033 RESID 520 (K): N 118.358 118.358 119.983 -1.625 RESID 520 (K): HA 4.544 4.544 4.401 0.143 RESID 520 (K): C 178.036 178.036 174.863 3.173 RESID 520 (K): CA 53.845 53.845 55.016 -1.171 RESID 520 (K): CB 34.385 34.385 34.235 0.150 RESID 520 (K): H 9.085 9.085 8.023 1.062 RESID 521 (K): N 118.859 118.859 121.714 -2.855 RESID 521 (K): HA 4.658 4.658 4.636 0.022 RESID 521 (K): C 175.168 175.168 175.902 -0.734 RESID 521 (K): CA 54.537 54.537 54.202 0.335 RESID 521 (K): CB 35.323 35.323 33.455 1.868 RESID 521 (K): H 8.238 8.238 8.231 0.007 RESID 522 (Y): N 117.305 117.305 121.250 -3.945 RESID 522 (Y): HA 5.028 5.028 4.901 0.127 RESID 522 (Y): C 175.016 175.016 174.170 0.846 RESID 522 (Y): CA 54.537 54.537 55.283 -0.746 RESID 522 (Y): CB 37.198 37.198 38.974 -1.776 RESID 522 (Y): H 7.788 7.788 8.492 -0.704 RESID 523 (P): HA 5.026 5.026 5.039 -0.013 RESID 523 (P): CA 61.806 61.806 62.327 -0.521 RESID 523 (P): CB 31.839 31.839 32.527 -0.688 RESID 524 (C): N 126.569 126.569 122.974 3.595 RESID 524 (C): HA 4.739 4.739 4.783 -0.044 RESID 524 (C): C 176.841 176.841 176.404 0.437 RESID 524 (C): CA 60.290 60.290 57.398 2.892 RESID 524 (C): CB 29.344 29.344 29.738 -0.393 RESID 524 (C): H 9.210 9.210 8.391 0.819 RESID 525 (R): N 130.294 130.294 126.151 4.143 RESID 525 (R): HA 4.285 4.285 4.085 0.200 RESID 525 (R): C 176.390 176.390 177.151 -0.761 RESID 525 (R): CA 58.043 58.043 58.304 -0.261 RESID 525 (R): CB 27.576 27.576 29.976 -2.400 RESID 525 (R): H 9.724 9.724 9.486 0.238 RESID 526 (Y): N 122.622 122.622 118.176 4.446 RESID 526 (Y): HA 4.517 4.517 4.383 0.134 RESID 526 (Y): C 176.659 176.659 175.751 0.908 RESID 526 (Y): CA 58.054 58.054 58.218 -0.164 RESID 526 (Y): CB 37.628 37.628 38.289 -0.661 RESID 526 (Y): H 10.439 10.439 8.079 2.360 RESID 527 (C): N 122.873 122.873 116.431 6.442 RESID 527 (C): HA 5.153 5.153 4.935 0.218 RESID 527 (C): C 175.243 175.243 175.086 0.157 RESID 527 (C): CA 58.148 58.148 56.220 1.928 RESID 527 (C): CB 30.164 30.164 31.711 -1.547 RESID 527 (C): H 8.462 8.462 7.748 0.714 RESID 528 (E): N 115.906 115.906 120.161 -4.255 RESID 528 (E): HA 4.453 4.453 4.298 0.155 RESID 528 (E): C 173.484 173.484 175.799 -2.315 RESID 528 (E): CA 57.390 57.390 56.247 1.143 RESID 528 (E): CB 29.608 29.608 28.011 1.597 RESID 528 (E): H 8.704 8.704 8.871 -0.167 RESID 529 (K): N 125.068 125.068 120.349 4.719 RESID 529 (K): HA 4.041 4.041 4.378 -0.337 RESID 529 (K): C 176.881 176.881 174.875 2.006 RESID 529 (K): CA 57.585 57.585 55.694 1.891 RESID 529 (K): CB 33.212 33.212 34.096 -0.883 RESID 529 (K): H 8.696 8.696 7.727 0.969 RESID 530 (V): N 119.525 119.525 120.060 -0.535 RESID 530 (V): HA 4.541 4.541 4.472 0.069 RESID 530 (V): C 175.118 175.118 175.240 -0.122 RESID 530 (V): CA 60.633 60.633 60.966 -0.333 RESID 530 (V): CB 34.150 34.150 33.925 0.225 RESID 530 (V): H 8.054 8.054 8.306 -0.252 RESID 531 (F): N 122.568 122.568 126.134 -3.566 RESID 531 (F): C 174.185 174.185 174.726 -0.541 RESID 531 (F): CA 55.586 55.586 55.268 0.318 RESID 531 (F): CB 41.184 41.184 40.352 0.832 RESID 531 (F): H 8.167 8.167 8.896 -0.729 RESID 532 (P): HA 4.359 4.359 3.954 0.405 RESID 532 (P): CA 62.216 62.216 62.890 -0.674 RESID 532 (P): CB 29.930 29.930 31.784 -1.854 RESID 533 (L): N 122.335 122.335 118.105 4.230 RESID 533 (L): HA 4.086 4.086 4.087 -0.001 RESID 533 (L): C 175.091 175.091 176.595 -1.504 RESID 533 (L): CA 55.006 55.006 52.991 2.015 RESID 533 (L): CB 43.529 43.529 44.510 -0.981 RESID 533 (L): H 6.587 6.587 7.370 -0.783 RESID 534 (A): N 126.722 126.722 125.414 1.308 RESID 534 (A): HA 2.993 2.993 3.356 -0.363 RESID 534 (A): C 175.439 175.439 178.968 -3.529 RESID 534 (A): CA 54.537 54.537 54.934 -0.397 RESID 534 (A): CB 18.452 18.452 17.448 1.004 RESID 534 (A): H 7.698 7.698 7.995 -0.297 RESID 535 (E): N 119.354 119.354 119.034 0.320 RESID 535 (E): HA 4.675 4.675 4.029 0.646 RESID 535 (E): C 180.126 180.126 178.688 1.438 RESID 535 (E): CA 58.526 58.526 59.954 -1.428 RESID 535 (E): H 9.535 9.535 8.637 0.898 RESID 536 (Y): N 114.592 114.592 117.962 -3.370 RESID 536 (Y): HA 4.368 4.368 4.127 0.241 RESID 536 (Y): C 178.004 178.004 177.676 0.328 RESID 536 (Y): CA 56.179 56.179 58.392 -2.213 RESID 536 (Y): CB 35.556 35.556 37.144 -1.588 RESID 536 (Y): H 6.552 6.552 7.943 -1.391 RESID 537 (R): N 119.820 119.820 119.782 0.038 RESID 537 (R): HA 3.209 3.209 3.480 -0.271 RESID 537 (R): C 179.469 179.469 178.243 1.226 RESID 537 (R): CA 59.131 59.131 59.822 -0.691 RESID 537 (R): CB 27.179 27.179 30.020 -2.841 RESID 537 (R): H 7.016 7.016 7.309 -0.293 RESID 538 (T): N 120.080 120.080 116.795 3.285 RESID 538 (T): HA 3.939 3.939 4.071 -0.132 RESID 538 (T): C 177.538 177.538 176.919 0.619 RESID 538 (T): CA 66.026 66.026 66.610 -0.584 RESID 538 (T): CB 66.964 66.964 68.355 -1.391 RESID 538 (T): H 8.410 8.410 8.257 0.153 RESID 539 (K): N 117.252 117.252 119.739 -2.487 RESID 539 (K): HA 4.054 4.054 4.086 -0.032 RESID 539 (K): C 176.139 176.139 179.182 -3.043 RESID 539 (K): CA 57.116 57.116 58.620 -1.504 RESID 539 (K): CB 31.859 31.859 31.664 0.195 RESID 539 (K): H 8.012 8.012 8.493 -0.481 RESID 540 (H): N 118.983 118.983 120.582 -1.599 RESID 540 (H): HA 4.548 4.548 4.439 0.109 RESID 540 (H): C 179.568 179.568 177.646 1.922 RESID 540 (H): CA 58.758 58.758 59.605 -0.847 RESID 540 (H): CB 28.260 28.260 30.031 -1.771 RESID 540 (H): H 7.536 7.536 7.966 -0.430 RESID 541 (E): N 122.073 122.073 120.056 2.017 RESID 541 (E): HA 4.215 4.215 4.388 -0.173 RESID 541 (E): C 177.829 177.829 179.276 -1.447 RESID 541 (E): CA 61.181 61.181 59.456 1.724 RESID 541 (E): CB 29.712 29.712 29.752 -0.040 RESID 541 (E): H 9.540 9.540 8.650 0.890 RESID 542 (I): N 121.307 121.307 121.191 0.116 RESID 542 (I): HA 4.335 4.335 3.647 0.688 RESID 542 (I): C 179.666 179.666 177.446 2.220 RESID 542 (I): CA 61.806 61.806 66.178 -4.372 RESID 542 (I): CB 36.729 36.729 38.025 -1.296 RESID 542 (I): H 8.275 8.275 8.553 -0.278 RESID 543 (H): N 118.514 118.514 118.097 0.417 RESID 543 (H): HA 4.257 4.257 4.112 0.145 RESID 543 (H): C 178.283 178.283 177.406 0.877 RESID 543 (H): CA 58.758 58.758 58.823 -0.065 RESID 543 (H): CB 26.882 26.882 30.114 -3.232 RESID 543 (H): H 7.744 7.744 7.681 0.063 RESID 544 (H): N 115.805 115.805 116.686 -0.881 RESID 544 (H): HA 4.317 4.317 4.269 0.048 RESID 544 (H): C 178.058 178.058 176.908 1.150 RESID 544 (H): CA 58.054 58.054 58.881 -0.827 RESID 544 (H): CB 36.882 36.882 29.973 6.909 RESID 544 (H): H 7.537 7.537 7.772 -0.235 RESID 545 (T): N 109.469 109.469 111.781 -2.312 RESID 545 (T): HA 4.184 4.184 3.983 0.201 RESID 545 (T): C 177.277 177.277 175.645 1.632 RESID 545 (T): CA 62.509 62.509 63.817 -1.308 RESID 545 (T): CB 68.839 68.839 69.766 -0.927 RESID 545 (T): H 7.991 7.991 7.899 0.092 RESID 546 (G): N 113.407 113.407 109.629 3.778 RESID 546 (G): C 177.501 177.501 173.749 3.752 RESID 546 (G): CA 44.935 44.935 45.048 -0.113 RESID 546 (G): H 8.530 8.530 8.306 0.224 RESID 547 (E): N 123.901 123.901 121.067 2.834 RESID 547 (E): HA 3.913 3.913 4.160 -0.247 RESID 547 (E): C 173.687 173.687 175.944 -2.257 RESID 547 (E): CA 56.413 56.413 56.670 -0.257 RESID 547 (E): CB 29.123 29.123 30.626 -1.503 RESID 547 (E): H 7.301 7.301 7.767 -0.466 RESID 548 (R): N 128.505 128.505 126.076 2.429 RESID 548 (R): HA 4.444 4.444 4.502 -0.058 RESID 548 (R): C 175.180 175.180 176.635 -1.455 RESID 548 (R): CA 55.059 55.059 56.511 -1.452 RESID 548 (R): CB 29.227 29.227 30.383 -1.156 RESID 548 (R): H 8.752 8.752 8.621 0.131 RESID 549 (R): N 121.815 121.815 120.285 1.530 RESID 549 (R): HA 4.205 4.205 4.647 -0.442 RESID 549 (R): C 175.850 175.850 175.689 0.161 RESID 549 (R): CA 57.350 57.350 56.120 1.230 RESID 549 (R): CB 32.980 32.980 32.374 0.606 RESID 549 (R): H 9.440 9.440 8.877 0.563 RESID 550 (Y): N 116.087 116.087 122.037 -5.950 RESID 550 (Y): C 176.129 176.129 174.638 1.491 RESID 550 (Y): CA 58.169 58.169 57.780 0.389 RESID 550 (Y): CB 38.994 38.994 38.044 0.950 RESID 550 (Y): H 8.287 8.287 7.952 0.335 RESID 551 (Q): N 125.096 125.096 125.156 -0.060 RESID 551 (Q): HA 5.275 5.275 5.166 0.109 RESID 551 (Q): C 175.080 175.080 174.896 0.184 RESID 551 (Q): CA 53.610 53.610 54.302 -0.692 RESID 551 (Q): CB 31.152 31.152 32.239 -1.087 RESID 551 (Q): H 9.656 9.656 9.358 0.298 RESID 552 (C): N 128.697 128.697 126.115 2.582 RESID 552 (C): HA 4.584 4.584 4.820 -0.236 RESID 552 (C): C 175.231 175.231 175.321 -0.090 RESID 552 (C): CA 59.461 59.461 60.021 -0.560 RESID 552 (C): CB 29.695 29.695 28.400 1.295 RESID 552 (C): H 9.427 9.427 9.350 0.077 RESID 553 (L): N 130.168 130.168 125.988 4.180 RESID 553 (L): HA 4.396 4.396 4.489 -0.093 RESID 553 (L): C 177.402 177.402 178.075 -0.673 RESID 553 (L): CA 55.710 55.710 56.207 -0.497 RESID 553 (L): CB 40.246 40.246 42.157 -1.911 RESID 553 (L): H 8.632 8.632 9.031 -0.399 RESID 554 (A): N 125.048 125.048 123.212 1.836 RESID 554 (A): HA 4.295 4.295 4.130 0.165 RESID 554 (A): C 177.657 177.657 178.162 -0.505 RESID 554 (A): CA 53.610 53.610 54.318 -0.708 RESID 554 (A): CB 16.577 16.577 18.842 -2.265 RESID 554 (A): H 8.847 8.847 8.206 0.641 RESID 555 (C): N 113.388 113.388 112.662 0.726 RESID 555 (C): HA 5.299 5.299 5.003 0.296 RESID 555 (C): C 178.854 178.854 175.848 3.006 RESID 555 (C): CA 57.820 57.820 57.237 0.583 RESID 555 (C): CB 31.665 31.665 29.447 2.218 RESID 555 (C): H 8.146 8.146 7.834 0.312 RESID 556 (G): N 114.264 114.264 109.798 4.466 RESID 556 (G): C 176.084 176.084 174.700 1.384 RESID 556 (G): CA 45.639 45.639 45.560 0.079 RESID 556 (G): H 8.104 8.104 8.529 -0.425 RESID 557 (K): N 123.318 123.318 121.211 2.107 RESID 557 (K): HA 4.110 4.110 4.117 -0.007 RESID 557 (K): C 174.300 174.300 175.675 -1.375 RESID 557 (K): CA 57.585 57.585 56.715 0.869 RESID 557 (K): CB 33.447 33.447 33.053 0.394 RESID 557 (K): H 8.043 8.043 7.623 0.420 RESID 558 (S): N 115.947 115.947 116.681 -0.734 RESID 558 (S): HA 5.661 5.661 5.050 0.611 RESID 558 (S): C 174.321 174.321 173.330 0.991 RESID 558 (S): CA 56.179 56.179 57.308 -1.129 RESID 558 (S): CB 65.088 65.088 65.142 -0.054 RESID 558 (S): H 7.864 7.864 8.171 -0.307 RESID 559 (F): N 117.815 117.815 120.738 -2.923 RESID 559 (F): HA 4.781 4.781 4.785 -0.004 RESID 559 (F): C 173.632 173.632 175.549 -1.917 RESID 559 (F): CA 56.687 56.687 57.046 -0.359 RESID 559 (F): CB 44.232 44.232 42.222 2.010 RESID 559 (F): H 9.488 9.488 9.012 0.476 RESID 560 (I): N 118.092 118.092 119.536 -1.444 RESID 560 (I): HA 4.470 4.470 4.208 0.262 RESID 560 (I): C 175.986 175.986 174.571 1.415 RESID 560 (I): CA 62.040 62.040 62.722 -0.682 RESID 560 (I): CB 39.308 39.308 38.477 0.831 RESID 560 (I): H 9.306 9.306 8.536 0.770 RESID 561 (N): N 114.751 114.751 112.574 2.177 RESID 561 (N): HA 4.683 4.683 5.091 -0.408 RESID 561 (N): C 175.350 175.350 174.572 0.778 RESID 561 (N): CA 50.797 50.797 51.830 -1.033 RESID 561 (N): CB 39.777 39.777 40.099 -0.322 RESID 561 (N): H 7.387 7.387 7.708 -0.321 RESID 562 (Y): N 118.833 118.833 120.663 -1.830 RESID 562 (Y): C 172.730 172.730 176.885 -4.155 RESID 562 (Y): CA 59.907 59.907 62.059 -2.152 RESID 562 (Y): CB 38.480 38.480 38.390 0.090 RESID 562 (Y): H 8.243 8.243 8.839 -0.596 RESID 563 (Q): N 119.525 119.525 118.431 1.094 RESID 563 (Q): HA 3.720 3.720 3.926 -0.206 RESID 563 (Q): C 176.326 176.326 178.249 -1.923 RESID 563 (Q): CA 61.102 61.102 59.688 1.414 RESID 563 (Q): CB 25.450 25.450 27.756 -2.306 RESID 563 (Q): H 8.524 8.524 8.421 0.103 RESID 564 (F): N 118.625 118.625 119.756 -1.131 RESID 564 (F): HA 4.427 4.427 4.184 0.243 RESID 564 (F): C 179.429 179.429 177.661 1.768 RESID 564 (F): CA 59.461 59.461 61.055 -1.594 RESID 564 (F): CB 38.488 38.488 38.720 -0.232 RESID 564 (F): H 8.904 8.904 8.986 -0.082 RESID 565 (M): N 120.996 120.996 120.176 0.820 RESID 565 (M): HA 3.720 3.720 2.856 0.864 RESID 565 (M): C 178.642 178.642 177.569 1.073 RESID 565 (M): CA 58.037 58.037 57.867 0.170 RESID 565 (M): H 7.153 7.153 7.827 -0.674 RESID 566 (S): N 115.706 115.706 114.709 0.997 RESID 566 (S): HA 3.720 3.720 3.691 0.029 RESID 566 (S): C 176.710 176.710 176.351 0.359 RESID 566 (S): CA 60.633 60.633 61.328 -0.695 RESID 566 (S): CB 62.040 62.040 62.562 -0.522 RESID 566 (S): H 8.918 8.918 8.089 0.829 RESID 567 (S): N 114.335 114.335 117.106 -2.771 RESID 567 (S): HA 4.212 4.212 4.001 0.211 RESID 567 (S): C 176.849 176.849 176.648 0.201 RESID 567 (S): CA 60.868 60.868 61.342 -0.474 RESID 567 (S): CB 61.806 61.806 63.074 -1.268 RESID 567 (S): H 7.933 7.933 7.574 0.359 RESID 568 (H): N 120.659 120.659 122.507 -1.848 RESID 568 (H): HA 4.327 4.327 4.310 0.017 RESID 568 (H): C 177.652 177.652 177.483 0.169 RESID 568 (H): CA 58.992 58.992 59.138 -0.146 RESID 568 (H): CB 27.234 27.234 29.281 -2.047 RESID 568 (H): H 7.594 7.594 7.951 -0.357 RESID 569 (I): N 120.858 120.858 119.679 1.179 RESID 569 (I): HA 3.562 3.562 3.410 0.152 RESID 569 (I): C 175.925 175.925 178.378 -2.453 RESID 569 (I): CA 66.729 66.729 64.966 1.763 RESID 569 (I): CB 37.198 37.198 37.635 -0.437 RESID 569 (I): H 8.640 8.640 7.926 0.714 RESID 570 (K): N 118.876 118.876 120.134 -1.258 RESID 570 (K): HA 4.329 4.329 4.117 0.212 RESID 570 (K): C 178.927 178.927 179.197 -0.270 RESID 570 (K): CA 59.461 59.461 59.603 -0.142 RESID 570 (K): CB 32.743 32.743 32.551 0.192 RESID 570 (K): H 8.463 8.463 8.224 0.239 RESID 571 (S): N 112.612 112.612 114.125 -1.513 RESID 571 (S): HA 4.323 4.323 4.227 0.096 RESID 571 (S): C 179.258 179.258 175.941 3.317 RESID 571 (S): CA 59.930 59.930 61.278 -1.348 RESID 571 (S): CB 62.978 62.978 63.423 -0.445 RESID 571 (S): H 7.997 7.997 7.951 0.046 RESID 572 (V): N 120.208 120.208 121.287 -1.079 RESID 572 (V): HA 3.789 3.789 3.828 -0.039 RESID 572 (V): C 176.245 176.245 177.138 -0.893 RESID 572 (V): CA 63.916 63.916 63.907 0.009 RESID 572 (V): CB 31.337 31.337 31.801 -0.464 RESID 572 (V): H 8.615 8.615 8.014 0.601 RESID 573 (H): N 113.735 113.735 116.099 -2.364 RESID 573 (H): HA 5.102 5.102 4.700 0.402 RESID 573 (H): C 177.042 177.042 175.056 1.986 RESID 573 (H): CA 53.376 53.376 55.336 -1.960 RESID 573 (H): CB 28.210 28.210 30.123 -1.913 RESID 573 (H): H 7.067 7.067 7.459 -0.392 RESID 574 (S): N 112.537 112.537 111.466 1.071 RESID 574 (S): HA 4.421 4.421 4.164 0.257 RESID 574 (S): C 174.525 174.525 173.639 0.886 RESID 574 (S): CA 58.054 58.054 59.256 -1.202 RESID 574 (S): CB 61.102 61.102 61.538 -0.435 RESID 574 (S): H 7.325 7.325 8.268 -0.943 RESID 575 (Q): N 117.032 117.032 117.245 -0.213 RESID 575 (Q): HA 4.659 4.659 4.517 0.142 RESID 575 (Q): C 173.993 173.993 173.477 0.516 RESID 575 (Q): CA 53.376 53.376 53.946 -0.570 RESID 575 (Q): CB 32.743 32.743 33.429 -0.687 RESID 575 (Q): H 7.480 7.480 7.370 0.110 RESID 576 (D): N 118.953 118.953 119.624 -0.671 RESID 576 (D): HA 4.992 4.992 4.981 0.011 RESID 576 (D): C 173.387 173.387 175.962 -2.575 RESID 576 (D): CA 50.094 50.094 50.803 -0.709 RESID 576 (D): CB 41.301 41.301 41.803 -0.502 RESID 576 (D): H 8.173 8.173 8.482 -0.309 RESID 577 (P): HA 4.629 4.629 4.469 0.160 RESID 577 (P): CA 63.212 63.212 64.515 -1.303 RESID 577 (P): CB 31.806 31.806 31.742 0.064 RESID 578 (S): N 114.986 114.986 112.923 2.063 RESID 578 (S): HA 4.820 4.820 4.407 0.413 RESID 578 (S): C 176.301 176.301 175.526 0.775 RESID 578 (S): CA 58.054 58.054 58.513 -0.459 RESID 578 (S): CB 63.447 63.447 62.942 0.505 RESID 578 (S): H 8.387 8.387 8.430 -0.043 RESID 579 (G): N 111.279 111.279 110.460 0.819 RESID 579 (G): C 175.262 175.262 173.681 1.581 RESID 579 (G): CA 44.935 44.935 44.403 0.533 RESID 579 (G): H 8.554 8.554 7.564 0.990 RESID 580 (D): N 121.402 121.402 119.864 1.538 RESID 580 (D): HA 4.700 4.700 4.795 -0.095 RESID 580 (D): C 174.329 174.329 175.919 -1.590 RESID 580 (D): CA 53.845 53.845 54.486 -0.641 RESID 580 (D): CB 40.012 40.012 39.788 0.224 RESID 580 (D): H 8.386 8.386 8.493 -0.107 RESID 581 (S): N 115.668 115.668 116.018 -0.350 RESID 581 (S): HA 4.421 4.421 4.423 -0.002 RESID 581 (S): C 176.108 176.108 173.828 2.280 RESID 581 (S): CA 58.054 58.054 58.803 -0.749 RESID 581 (S): CB 63.212 63.212 64.102 -0.890 RESID 581 (S): H 8.015 8.015 8.207 -0.192 RESID 582 (K): N 120.544 120.544 119.938 0.606 RESID 582 (K): HA 4.329 4.329 4.000 0.329 RESID 582 (K): C 174.302 174.302 175.569 -1.267 RESID 582 (K): CA 55.944 55.944 56.688 -0.744 RESID 582 (K): CB 30.868 30.868 30.868 -0.000 RESID 582 (K): H 8.453 8.453 8.348 0.105 RESID 583 (L): N 119.514 119.514 119.101 0.413 RESID 583 (L): HA 4.458 4.458 4.481 -0.023 RESID 583 (L): C 176.924 176.924 175.501 1.423 RESID 583 (L): CA 54.303 54.303 54.519 -0.215 RESID 583 (L): CB 43.060 43.060 41.811 1.249 RESID 583 (L): H 8.391 8.391 8.309 0.082 RESID 584 (Y): N 115.291 115.291 113.595 1.696 RESID 584 (Y): HA 5.714 5.714 5.551 0.163 RESID 584 (Y): C 175.675 175.675 173.635 2.040 RESID 584 (Y): CA 54.303 54.303 55.194 -0.891 RESID 584 (Y): CB 42.420 42.420 41.558 0.862 RESID 584 (Y): H 7.625 7.625 7.202 0.423 RESID 585 (R): N 120.321 120.321 120.636 -0.315 RESID 585 (R): HA 4.407 4.407 4.503 -0.096 RESID 585 (R): C 172.342 172.342 173.447 -1.105 RESID 585 (R): CA 53.376 53.376 54.396 -1.020 RESID 585 (R): CB 33.916 33.916 34.727 -0.811 RESID 585 (R): H 9.141 9.141 9.221 -0.080 RESID 586 (L): N 129.013 129.013 125.901 3.112 RESID 586 (L): HA 4.768 4.768 5.224 -0.456 RESID 586 (L): C 173.449 173.449 175.307 -1.858 RESID 586 (L): CA 52.438 52.438 54.161 -1.723 RESID 586 (L): CB 41.653 41.653 43.428 -1.776 RESID 586 (L): H 8.581 8.581 8.442 0.139 RESID 587 (H): N 127.447 127.447 126.511 0.936 RESID 587 (H): HA 4.650 4.650 4.955 -0.305 RESID 587 (H): C 175.512 175.512 173.457 2.055 RESID 587 (H): CA 55.544 55.544 53.939 1.605 RESID 587 (H): CB 29.930 29.930 30.568 -0.638 RESID 587 (H): H 9.132 9.132 8.574 0.558 RESID 588 (P): HA 4.441 4.441 4.344 0.097 RESID 588 (P): CA 62.509 62.509 63.561 -1.052 RESID 588 (P): CB 31.688 31.688 32.337 -0.649 RESID 589 (C): N 124.057 124.057 123.210 0.847 RESID 589 (C): HA 4.275 4.275 4.584 -0.309 RESID 589 (C): C 174.401 174.401 175.082 -0.681 RESID 589 (C): CA 58.289 58.289 58.045 0.244 RESID 589 (C): CB 26.413 26.413 28.082 -1.669 RESID 589 (C): H 9.475 9.475 8.612 0.863 RESID 590 (R): N 130.942 130.942 126.949 3.993 RESID 590 (R): HA 4.689 4.689 4.624 0.065 RESID 590 (R): C 175.091 175.091 176.615 -1.524 RESID 590 (R): CA 55.241 55.241 55.873 -0.632 RESID 590 (R): CB 30.633 30.633 31.230 -0.597 RESID 590 (R): H 7.227 7.227 9.034 -1.807 RESID 591 (S): N 117.243 117.243 116.086 1.157 RESID 591 (S): HA 4.342 4.342 4.393 -0.051 RESID 591 (S): C 178.367 178.367 174.222 4.145 RESID 591 (S): CA 59.695 59.695 61.211 -1.516 RESID 591 (S): CB 61.923 61.923 63.846 -1.923 RESID 591 (S): H 9.571 9.571 8.957 0.614 RESID 592 (L): N 121.308 121.308 117.004 4.304 RESID 592 (L): HA 4.778 4.778 4.824 -0.046 RESID 592 (L): C 173.260 173.260 175.115 -1.855 RESID 592 (L): CA 52.846 52.846 52.919 -0.073 RESID 592 (L): CB 45.404 45.404 43.885 1.519 RESID 592 (L): H 7.369 7.369 7.298 0.071 RESID 593 (Q): N 122.109 122.109 119.868 2.241 RESID 593 (Q): HA 4.564 4.564 4.457 0.107 RESID 593 (Q): C 175.827 175.827 175.163 0.664 RESID 593 (Q): CA 54.303 54.303 56.063 -1.760 RESID 593 (Q): CB 26.882 26.882 27.960 -1.078 RESID 593 (Q): H 8.599 8.599 8.376 0.223 RESID 594 (I): N 118.085 118.085 119.649 -1.564 RESID 594 (I): HA 4.755 4.755 4.535 0.220 RESID 594 (I): C 175.093 175.093 174.552 0.541 RESID 594 (I): CA 58.831 58.831 59.317 -0.486 RESID 594 (I): CB 42.591 42.591 40.896 1.695 RESID 594 (I): H 7.635 7.635 7.951 -0.316 RESID 595 (R): N 123.800 123.800 121.276 2.524 RESID 595 (R): HA 4.038 4.038 4.265 -0.227 RESID 595 (R): C 175.440 175.440 175.816 -0.376 RESID 595 (R): CA 56.386 56.386 55.843 0.543 RESID 595 (R): CB 30.516 30.516 30.546 -0.030 RESID 595 (R): H 9.075 9.075 8.182 0.893 RESID 596 (Q): N 124.290 124.290 121.751 2.539 RESID 596 (Q): HA 4.420 4.420 4.463 -0.043 RESID 596 (Q): C 174.630 174.630 175.073 -0.443 RESID 596 (Q): CA 52.907 52.907 54.554 -1.647 RESID 596 (Q): CB 30.164 30.164 28.368 1.796 RESID 596 (Q): H 8.495 8.495 8.389 0.106 RESID 597 (Y): N 121.829 121.829 121.737 0.092 RESID 597 (Y): HA 4.767 4.767 4.212 0.555 RESID 597 (Y): C 175.453 175.453 176.827 -1.374 RESID 597 (Y): CA 57.467 57.467 58.244 -0.777 RESID 597 (Y): CB 38.839 38.839 38.597 0.242 RESID 597 (Y): H 7.966 7.966 8.121 -0.155 RESID 598 (A): N 129.272 129.272 126.032 3.240 RESID 598 (A): HA 4.191 4.191 4.096 0.095 RESID 598 (A): C 177.425 177.425 177.507 -0.082 RESID 598 (A): CA 54.040 54.040 54.336 -0.295 RESID 598 (A): CB 17.749 17.749 18.479 -0.730 RESID 598 (A): H 9.540 9.540 8.867 0.673 RESID 599 (Y): N 115.845 115.845 112.102 3.743 RESID 599 (Y): HA 4.560 4.560 4.477 0.083 RESID 599 (Y): C 173.276 173.276 175.720 -2.444 RESID 599 (Y): CA 58.172 58.172 58.844 -0.672 RESID 599 (Y): CB 36.432 36.432 37.938 -1.506 RESID 599 (Y): H 8.496 8.496 7.709 0.787 RESID 600 (L): N 120.764 120.764 117.749 3.015 RESID 600 (L): HA 4.260 4.260 4.291 -0.031 RESID 600 (L): C 176.164 176.164 178.189 -2.025 RESID 600 (L): CA 54.303 54.303 55.004 -0.701 RESID 600 (L): CB 41.419 41.419 41.351 0.068 RESID 600 (L): H 7.299 7.299 7.329 -0.030 RESID 601 (S): N 114.419 114.419 113.360 1.059 RESID 601 (S): HA 4.418 4.418 4.350 0.068 RESID 601 (S): C 177.754 177.754 174.289 3.465 RESID 601 (S): CA 58.054 58.054 59.621 -1.567 RESID 601 (S): CB 63.212 63.212 63.519 -0.307 RESID 601 (S): H 7.896 7.896 7.604 0.292 RESID 602 (D): N 122.293 122.293 119.767 2.526 RESID 602 (D): HA 4.651 4.651 4.760 -0.109 RESID 602 (D): C 174.087 174.087 174.724 -0.637 RESID 602 (D): CA 53.845 53.845 53.213 0.632 RESID 602 (D): CB 40.481 40.481 42.765 -2.284 RESID 602 (D): H 8.257 8.257 7.596 0.661 RESID 603 (R): N 121.398 121.398 121.408 -0.010 RESID 603 (R): HA 4.454 4.454 4.694 -0.240 RESID 603 (R): C 176.111 176.111 174.911 1.200 RESID 603 (R): CA 55.241 55.241 55.606 -0.365 RESID 603 (R): CB 30.164 30.164 31.606 -1.442 RESID 603 (R): H 8.234 8.234 8.473 -0.239 N HA C CA CB H RESID 474 (K): 2.034 0.031 -1.590 0.140 -0.851 0.236 RESID 475 (R): 0.178 0.128 1.403 -0.965 0.616 0.152 RESID 476 (M): -2.950 -0.156 1.866 -0.687 -2.588 0.223 RESID 477 (K): -0.928 -0.170 1.485 -0.395 0.073 -0.212 RESID 478 (V): 4.906 0.015 2.556 -1.496 -0.850 0.750 RESID 479 (K): -2.475 -0.159 1.207 -1.403 -1.731 0.130 RESID 480 (H): 0.974 0.045 2.591 -0.454 -0.608 0.043 RESID 481 (D): ----- -0.312 -1.280 -1.551 -2.116 ----- RESID 482 (D): 3.608 0.189 0.378 -0.332 -1.385 0.029 RESID 483 (H): -0.428 0.715 2.554 -0.235 0.323 0.433 RESID 484 (Y): 2.568 0.069 6.290 -0.762 -0.749 -0.276 RESID 485 (E): -0.391 0.489 -1.432 -1.115 0.151 0.081 RESID 486 (L): -0.987 -0.065 0.540 -0.448 0.965 0.175 RESID 487 (I): -2.595 0.633 -0.967 -1.907 -0.967 0.027 RESID 488 (V): 0.979 0.202 1.774 0.055 -0.785 0.847 RESID 489 (D): 1.327 0.047 -0.738 -0.228 -1.047 0.133 RESID 490 (G): -2.332 ----- 1.672 -0.285 ----- 0.014 RESID 491 (R): 0.607 0.063 -1.845 -1.459 0.575 0.187 RESID 492 (V): 0.372 0.311 -1.695 -0.263 0.569 -0.334 RESID 493 (Y): -2.343 -0.195 -1.381 2.365 2.058 0.277 RESID 494 (Y): -3.140 -0.188 -2.045 -1.081 0.686 0.732 RESID 495 (I): 1.791 -0.030 -0.850 -1.523 -3.701 -0.026 RESID 496 (C): 0.057 -0.025 -0.805 1.658 1.062 0.400 RESID 497 (I): 3.257 0.017 1.176 -1.120 1.782 -0.061 RESID 498 (V): 1.687 0.181 -1.322 -1.043 0.675 0.742 RESID 499 (C): 5.090 0.285 2.183 0.054 2.227 0.351 RESID 500 (K): -0.998 0.229 0.433 0.375 -1.409 -0.051 RESID 501 (R): 1.575 -0.116 -0.040 2.412 -1.555 0.313 RESID 502 (S): -4.700 0.304 1.265 -1.658 0.628 -0.710 RESID 503 (Y): -1.042 0.341 -1.672 -0.083 0.582 0.351 RESID 504 (V): -1.050 0.391 0.880 -1.928 0.500 1.447 RESID 505 (C): -2.073 0.184 1.435 -0.881 7.557 -0.308 RESID 506 (L): 3.808 -0.235 -3.521 -1.664 -1.791 -0.130 RESID 507 (T): -0.809 -0.007 1.986 -1.615 -1.857 -0.118 RESID 508 (S): 0.325 0.092 2.420 -1.651 0.069 -0.363 RESID 509 (L): 3.882 -0.244 -0.958 -0.623 -2.647 -0.101 RESID 510 (R): 1.857 -0.113 -0.390 3.964 0.204 -0.411 RESID 511 (R): 1.767 0.232 0.521 -0.181 -0.213 -0.182 RESID 512 (H): -0.718 -0.033 0.621 -1.208 -2.676 -0.035 RESID 513 (F): -2.704 -0.361 -0.573 -0.475 -0.030 0.052 RESID 514 (N): -4.716 0.646 -1.066 -0.691 1.600 0.968 RESID 515 (I): -4.118 -0.167 0.394 0.049 -0.288 0.128 RESID 516 (H): -4.436 0.196 -1.359 -3.715 -2.683 -0.395 RESID 517 (S): -1.187 0.051 1.632 -0.813 -0.803 0.077 RESID 518 (W): 1.804 -0.365 -1.616 -0.673 -0.843 1.419 RESID 519 (E): 2.571 -0.129 -1.074 0.736 -0.332 -0.033 RESID 520 (K): -1.625 0.143 3.173 -1.171 0.150 1.062 RESID 521 (K): -2.855 0.022 -0.734 0.335 1.868 0.007 RESID 522 (Y): -3.945 0.127 0.846 -0.746 -1.776 -0.704 RESID 523 (P): ----- -0.013 ----- -0.521 -0.688 ----- RESID 524 (C): 3.595 -0.044 0.437 2.892 -0.393 0.819 RESID 525 (R): 4.143 0.200 -0.761 -0.261 -2.400 0.238 RESID 526 (Y): 4.446 0.134 0.908 -0.164 -0.661 2.360 RESID 527 (C): 6.442 0.218 0.157 1.928 -1.547 0.714 RESID 528 (E): -4.255 0.155 -2.315 1.143 1.597 -0.167 RESID 529 (K): 4.719 -0.337 2.006 1.891 -0.883 0.969 RESID 530 (V): -0.535 0.069 -0.122 -0.333 0.225 -0.252 RESID 531 (F): -3.566 ----- -0.541 0.318 0.832 -0.729 RESID 532 (P): ----- 0.405 ----- -0.674 -1.854 ----- RESID 533 (L): 4.230 -0.001 -1.504 2.015 -0.981 -0.783 RESID 534 (A): 1.308 -0.363 -3.529 -0.397 1.004 -0.297 RESID 535 (E): 0.320 0.646 1.438 -1.428 ----- 0.898 RESID 536 (Y): -3.370 0.241 0.328 -2.213 -1.588 -1.391 RESID 537 (R): 0.038 -0.271 1.226 -0.691 -2.841 -0.293 RESID 538 (T): 3.285 -0.132 0.619 -0.584 -1.391 0.153 RESID 539 (K): -2.487 -0.032 -3.043 -1.504 0.195 -0.481 RESID 540 (H): -1.599 0.109 1.922 -0.847 -1.771 -0.430 RESID 541 (E): 2.017 -0.173 -1.447 1.724 -0.040 0.890 RESID 542 (I): 0.116 0.688 2.220 -4.372 -1.296 -0.278 RESID 543 (H): 0.417 0.145 0.877 -0.065 -3.232 0.063 RESID 544 (H): -0.881 0.048 1.150 -0.827 6.909 -0.235 RESID 545 (T): -2.312 0.201 1.632 -1.308 -0.927 0.092 RESID 546 (G): 3.778 ----- 3.752 -0.113 ----- 0.224 RESID 547 (E): 2.834 -0.247 -2.257 -0.257 -1.503 -0.466 RESID 548 (R): 2.429 -0.058 -1.455 -1.452 -1.156 0.131 RESID 549 (R): 1.530 -0.442 0.161 1.230 0.606 0.563 RESID 550 (Y): -5.950 ----- 1.491 0.389 0.950 0.335 RESID 551 (Q): -0.060 0.109 0.184 -0.692 -1.087 0.298 RESID 552 (C): 2.582 -0.236 -0.090 -0.560 1.295 0.077 RESID 553 (L): 4.180 -0.093 -0.673 -0.497 -1.911 -0.399 RESID 554 (A): 1.836 0.165 -0.505 -0.708 -2.265 0.641 RESID 555 (C): 0.726 0.296 3.006 0.583 2.218 0.312 RESID 556 (G): 4.466 ----- 1.384 0.079 ----- -0.425 RESID 557 (K): 2.107 -0.007 -1.375 0.869 0.394 0.420 RESID 558 (S): -0.734 0.611 0.991 -1.129 -0.054 -0.307 RESID 559 (F): -2.923 -0.004 -1.917 -0.359 2.010 0.476 RESID 560 (I): -1.444 0.262 1.415 -0.682 0.831 0.770 RESID 561 (N): 2.177 -0.408 0.778 -1.033 -0.322 -0.321 RESID 562 (Y): -1.830 ----- -4.155 -2.152 0.090 -0.596 RESID 563 (Q): 1.094 -0.206 -1.923 1.414 -2.306 0.103 RESID 564 (F): -1.131 0.243 1.768 -1.594 -0.232 -0.082 RESID 565 (M): 0.820 0.864 1.073 0.170 ----- -0.674 RESID 566 (S): 0.997 0.029 0.359 -0.695 -0.522 0.829 RESID 567 (S): -2.771 0.211 0.201 -0.474 -1.268 0.359 RESID 568 (H): -1.848 0.017 0.169 -0.146 -2.047 -0.357 RESID 569 (I): 1.179 0.152 -2.453 1.763 -0.437 0.714 RESID 570 (K): -1.258 0.212 -0.270 -0.142 0.192 0.239 RESID 571 (S): -1.513 0.096 3.317 -1.348 -0.445 0.046 RESID 572 (V): -1.079 -0.039 -0.893 0.009 -0.464 0.601 RESID 573 (H): -2.364 0.402 1.986 -1.960 -1.913 -0.392 RESID 574 (S): 1.071 0.257 0.886 -1.202 -0.435 -0.943 RESID 575 (Q): -0.213 0.142 0.516 -0.570 -0.687 0.110 RESID 576 (D): -0.671 0.011 -2.575 -0.709 -0.502 -0.309 RESID 577 (P): ----- 0.160 ----- -1.303 0.064 ----- RESID 578 (S): 2.063 0.413 0.775 -0.459 0.505 -0.043 RESID 579 (G): 0.819 ----- 1.581 0.533 ----- 0.990 RESID 580 (D): 1.538 -0.095 -1.590 -0.641 0.224 -0.107 RESID 581 (S): -0.350 -0.002 2.280 -0.749 -0.890 -0.192 RESID 582 (K): 0.606 0.329 -1.267 -0.744 -0.000 0.105 RESID 583 (L): 0.413 -0.023 1.423 -0.215 1.249 0.082 RESID 584 (Y): 1.696 0.163 2.040 -0.891 0.862 0.423 RESID 585 (R): -0.315 -0.096 -1.105 -1.020 -0.811 -0.080 RESID 586 (L): 3.112 -0.456 -1.858 -1.723 -1.776 0.139 RESID 587 (H): 0.936 -0.305 2.055 1.605 -0.638 0.558 RESID 588 (P): ----- 0.097 ----- -1.052 -0.649 ----- RESID 589 (C): 0.847 -0.309 -0.681 0.244 -1.669 0.863 RESID 590 (R): 3.993 0.065 -1.524 -0.632 -0.597 -1.807 RESID 591 (S): 1.157 -0.051 4.145 -1.516 -1.923 0.614 RESID 592 (L): 4.304 -0.046 -1.855 -0.073 1.519 0.071 RESID 593 (Q): 2.241 0.107 0.664 -1.760 -1.078 0.223 RESID 594 (I): -1.564 0.220 0.541 -0.486 1.695 -0.316 RESID 595 (R): 2.524 -0.227 -0.376 0.543 -0.030 0.893 RESID 596 (Q): 2.539 -0.043 -0.443 -1.647 1.796 0.106 RESID 597 (Y): 0.092 0.555 -1.374 -0.777 0.242 -0.155 RESID 598 (A): 3.240 0.095 -0.082 -0.295 -0.730 0.673 RESID 599 (Y): 3.743 0.083 -2.444 -0.672 -1.506 0.787 RESID 600 (L): 3.015 -0.031 -2.025 -0.701 0.068 -0.030 RESID 601 (S): 1.059 0.068 3.465 -1.567 -0.307 0.292 RESID 602 (D): 2.526 -0.109 -0.637 0.632 -2.284 0.661 RESID 603 (R): -0.010 -0.240 1.200 -0.365 -1.442 -0.239 DATA CS_STAT_INFO N RMS: 2.536 ppm Count: 125 Average Difference: -0.446 +/- 2.507 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 132 Average Difference: -0.073 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.756 ppm Count: 126 Average Difference: -0.173 +/- 1.755 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 131 Average Difference: 0.452 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.616 ppm Count: 125 Average Difference: 0.344 +/- 1.585 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 125 Average Difference: -0.125 +/- 0.554 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 4.858 -0.043 RESID 473 (N): CA 52.204 52.204 53.062 -0.858 RESID 473 (N): CB 38.371 38.371 39.281 -0.910 RESID 474 (K): N 122.150 122.150 120.041 2.109 RESID 474 (K): HA 4.375 4.375 4.531 -0.156 RESID 474 (K): C 174.965 174.965 175.088 -0.123 RESID 474 (K): CA 55.944 55.944 56.024 -0.080 RESID 474 (K): CB 32.405 32.405 34.393 -1.988 RESID 474 (K): H 8.586 8.586 8.243 0.343 RESID 475 (R): N 122.278 122.278 123.859 -1.581 RESID 475 (R): HA 4.374 4.374 4.764 -0.390 RESID 475 (R): C 176.695 176.695 174.391 2.304 RESID 475 (R): CA 55.944 55.944 55.377 0.568 RESID 475 (R): CB 30.164 30.164 31.996 -1.832 RESID 475 (R): H 8.662 8.662 8.511 0.151 RESID 476 (M): N 122.046 122.046 118.608 3.438 RESID 476 (M): HA 4.496 4.496 4.814 -0.318 RESID 476 (M): C 176.359 176.359 175.702 0.657 RESID 476 (M): CA 54.537 54.537 54.837 -0.300 RESID 476 (M): CB 32.509 32.509 35.120 -2.611 RESID 476 (M): H 8.490 8.490 8.339 0.151 RESID 477 (K): N 123.768 123.768 124.242 -0.474 RESID 477 (K): HA 4.384 4.384 4.184 0.200 RESID 477 (K): C 176.015 176.015 175.084 0.931 RESID 477 (K): CA 55.834 55.834 57.107 -1.273 RESID 477 (K): CB 32.107 32.107 32.267 -0.160 RESID 477 (K): H 8.472 8.472 8.407 0.065 RESID 478 (V): N 122.460 122.460 122.456 0.004 RESID 478 (V): HA 4.054 4.054 4.208 -0.154 RESID 478 (V): C 176.320 176.320 174.399 1.921 RESID 478 (V): CA 61.337 61.337 60.602 0.735 RESID 478 (V): CB 32.275 32.275 34.293 -2.018 RESID 478 (V): H 8.230 8.230 7.987 0.243 RESID 479 (K): N 126.119 126.119 124.015 2.104 RESID 479 (K): HA 4.365 4.365 4.577 -0.212 RESID 479 (K): C 175.605 175.605 174.950 0.655 RESID 479 (K): CA 55.006 55.006 55.397 -0.391 RESID 479 (K): CB 32.098 32.098 33.451 -1.353 RESID 479 (K): H 8.453 8.453 7.981 0.472 RESID 480 (H): N 121.065 121.065 118.982 2.083 RESID 480 (H): HA 4.713 4.713 4.650 0.063 RESID 480 (H): C 175.937 175.937 174.242 1.695 RESID 480 (H): CA 54.537 54.537 55.282 -0.745 RESID 480 (H): CB 30.047 30.047 32.175 -2.128 RESID 480 (H): H 8.559 8.559 8.218 0.341 RESID 481 (D): HA 4.392 4.392 4.561 -0.169 RESID 481 (D): C 174.413 174.413 175.868 -1.455 RESID 481 (D): CA 52.907 52.907 53.745 -0.838 RESID 481 (D): CB 39.543 39.543 39.521 0.022 RESID 482 (D): N 118.362 118.362 119.722 -1.360 RESID 482 (D): HA 4.710 4.710 4.690 0.020 RESID 482 (D): C 175.104 175.104 175.137 -0.033 RESID 482 (D): CA 53.376 53.376 53.924 -0.548 RESID 482 (D): CB 39.308 39.308 41.358 -2.050 RESID 482 (D): H 8.216 8.216 8.222 -0.006 RESID 483 (H): N 113.578 113.578 114.465 -0.887 RESID 483 (H): HA 5.886 5.886 5.169 0.717 RESID 483 (H): C 175.274 175.274 172.716 2.558 RESID 483 (H): CA 55.241 55.241 55.574 -0.333 RESID 483 (H): CB 32.040 32.040 31.186 0.854 RESID 483 (H): H 7.692 7.692 7.293 0.399 RESID 484 (Y): N 116.271 116.271 115.112 1.159 RESID 484 (Y): HA 5.003 5.003 4.900 0.103 RESID 484 (Y): C 180.038 180.038 173.542 6.496 RESID 484 (Y): CA 55.241 55.241 56.520 -1.279 RESID 484 (Y): CB 39.777 39.777 40.505 -0.728 RESID 484 (Y): H 8.493 8.493 8.628 -0.135 RESID 485 (E): N 120.840 120.840 121.697 -0.857 RESID 485 (E): HA 5.301 5.301 5.386 -0.084 RESID 485 (E): C 174.101 174.101 175.574 -1.473 RESID 485 (E): CA 54.772 54.772 55.147 -0.375 RESID 485 (E): CB 31.337 31.337 32.409 -1.072 RESID 485 (E): H 8.873 8.873 8.672 0.201 RESID 486 (L): N 125.807 125.807 125.781 0.026 RESID 486 (L): HA 4.762 4.762 4.801 -0.039 RESID 486 (L): C 175.613 175.613 174.907 0.706 RESID 486 (L): CA 53.645 53.645 54.464 -0.819 RESID 486 (L): CB 45.873 45.873 45.238 0.635 RESID 486 (L): H 8.957 8.957 8.944 0.013 RESID 487 (I): N 125.332 125.332 127.736 -2.404 RESID 487 (I): HA 5.007 5.007 4.466 0.541 RESID 487 (I): C 174.543 174.543 175.520 -0.977 RESID 487 (I): CA 59.695 59.695 61.469 -1.774 RESID 487 (I): CB 37.433 37.433 38.310 -0.877 RESID 487 (I): H 8.549 8.549 8.455 0.094 RESID 488 (V): N 129.307 129.307 128.317 0.990 RESID 488 (V): HA 4.304 4.304 4.137 0.167 RESID 488 (V): C 176.678 176.678 175.114 1.564 RESID 488 (V): CA 60.868 60.868 60.787 0.081 RESID 488 (V): CB 33.681 33.681 34.613 -0.932 RESID 488 (V): H 9.456 9.456 8.586 0.870 RESID 489 (D): N 128.884 128.884 127.832 1.052 RESID 489 (D): HA 4.301 4.301 4.231 0.070 RESID 489 (D): C 176.084 176.084 177.167 -1.083 RESID 489 (D): CA 54.537 54.537 54.664 -0.127 RESID 489 (D): CB 39.074 39.074 40.425 -1.351 RESID 489 (D): H 9.144 9.144 9.096 0.048 RESID 490 (G): N 102.410 102.410 102.338 0.072 RESID 490 (G): C 175.998 175.998 173.918 2.080 RESID 490 (G): CA 44.818 44.818 45.447 -0.629 RESID 490 (G): H 8.210 8.210 8.347 -0.137 RESID 491 (R): N 122.605 122.605 120.143 2.462 RESID 491 (R): HA 4.597 4.597 4.661 -0.064 RESID 491 (R): C 173.256 173.256 175.080 -1.824 RESID 491 (R): CA 53.610 53.610 54.243 -0.633 RESID 491 (R): CB 32.040 32.040 32.220 -0.180 RESID 491 (R): H 7.938 7.938 7.833 0.105 RESID 492 (V): N 123.769 123.769 123.949 -0.180 RESID 492 (V): HA 4.128 4.128 3.808 0.320 RESID 492 (V): C 173.470 173.470 175.165 -1.695 RESID 492 (V): CA 62.210 62.210 62.391 -0.181 RESID 492 (V): CB 32.040 32.040 31.427 0.613 RESID 492 (V): H 8.157 8.157 8.575 -0.418 RESID 493 (Y): N 124.842 124.842 126.644 -1.802 RESID 493 (Y): HA 4.632 4.632 4.814 -0.182 RESID 493 (Y): C 174.288 174.288 175.381 -1.093 RESID 493 (Y): CA 56.308 56.308 53.888 2.420 RESID 493 (Y): CB 40.481 40.481 40.459 0.022 RESID 493 (Y): H 8.981 8.981 8.570 0.411 RESID 494 (Y): N 120.511 120.511 119.053 1.458 RESID 494 (Y): HA 4.763 4.763 5.156 -0.393 RESID 494 (Y): C 173.811 173.811 175.325 -1.514 RESID 494 (Y): CA 56.764 56.764 56.761 0.003 RESID 494 (Y): CB 38.722 38.722 40.151 -1.429 RESID 494 (Y): H 9.235 9.235 9.221 0.014 RESID 495 (I): N 124.930 124.930 122.029 2.901 RESID 495 (I): HA 4.780 4.780 4.957 -0.177 RESID 495 (I): C 174.764 174.764 175.292 -0.528 RESID 495 (I): CA 57.714 57.714 59.028 -1.314 RESID 495 (I): CB 36.729 36.729 41.098 -4.369 RESID 495 (I): H 9.136 9.136 9.256 -0.120 RESID 496 (C): N 127.535 127.535 127.063 0.472 RESID 496 (C): HA 4.745 4.745 4.736 0.009 RESID 496 (C): C 176.128 176.128 176.757 -0.629 RESID 496 (C): CA 60.574 60.574 59.083 1.491 RESID 496 (C): CB 29.227 29.227 28.115 1.112 RESID 496 (C): H 9.016 9.016 8.652 0.364 RESID 497 (I): N 129.645 129.645 125.697 3.948 RESID 497 (I): HA 4.176 4.176 4.159 0.017 RESID 497 (I): C 177.925 177.925 177.137 0.788 RESID 497 (I): CA 63.447 63.447 64.672 -1.225 RESID 497 (I): CB 39.543 39.543 37.733 1.810 RESID 497 (I): H 8.295 8.295 8.478 -0.183 RESID 498 (V): N 123.791 123.791 119.598 4.193 RESID 498 (V): HA 3.939 3.939 3.783 0.156 RESID 498 (V): C 176.127 176.127 177.405 -1.278 RESID 498 (V): CA 64.619 64.619 65.739 -1.120 RESID 498 (V): CB 32.275 32.275 31.126 1.149 RESID 498 (V): H 8.993 8.993 7.975 1.018 RESID 499 (C): N 117.267 117.267 111.635 5.632 RESID 499 (C): HA 5.157 5.157 4.880 0.277 RESID 499 (C): C 177.106 177.106 174.965 2.141 RESID 499 (C): CA 57.820 57.820 57.039 0.781 RESID 499 (C): CB 31.571 31.571 28.730 2.841 RESID 499 (C): H 8.307 8.307 7.936 0.371 RESID 500 (K): N 117.950 117.950 118.701 -0.751 RESID 500 (K): HA 4.306 4.306 4.076 0.230 RESID 500 (K): C 175.869 175.869 175.567 0.302 RESID 500 (K): CA 57.585 57.585 57.217 0.368 RESID 500 (K): CB 28.289 28.289 29.712 -1.423 RESID 500 (K): H 8.169 8.169 8.239 -0.070 RESID 501 (R): N 121.270 121.270 119.849 1.421 RESID 501 (R): HA 4.090 4.090 4.122 -0.032 RESID 501 (R): C 175.587 175.587 175.904 -0.317 RESID 501 (R): CA 58.289 58.289 56.305 1.984 RESID 501 (R): CB 29.694 29.694 30.956 -1.262 RESID 501 (R): H 8.071 8.071 7.730 0.341 RESID 502 (S): N 112.997 112.997 117.827 -4.830 RESID 502 (S): HA 5.003 5.003 4.831 0.172 RESID 502 (S): C 174.417 174.417 173.279 1.138 RESID 502 (S): CA 55.475 55.475 57.285 -1.810 RESID 502 (S): CB 65.088 65.088 64.582 0.506 RESID 502 (S): H 7.553 7.553 8.189 -0.636 RESID 503 (Y): N 121.115 121.115 122.104 -0.989 RESID 503 (Y): HA 4.996 4.996 4.620 0.376 RESID 503 (Y): C 173.707 173.707 175.375 -1.668 RESID 503 (Y): CA 57.585 57.585 57.948 -0.363 RESID 503 (Y): CB 42.244 42.244 42.166 0.078 RESID 503 (Y): H 8.958 8.958 8.688 0.271 RESID 504 (V): N 119.390 119.390 120.629 -1.239 RESID 504 (V): HA 4.376 4.376 4.073 0.303 RESID 504 (V): C 176.390 176.390 175.786 0.604 RESID 504 (V): CA 62.275 62.275 63.931 -1.656 RESID 504 (V): CB 33.025 33.025 32.497 0.528 RESID 504 (V): H 9.988 9.988 8.657 1.331 RESID 505 (C): N 113.800 113.800 116.308 -2.508 RESID 505 (C): HA 4.998 4.998 4.782 0.216 RESID 505 (C): C 176.603 176.603 175.099 1.504 RESID 505 (C): CA 56.647 56.647 57.717 -1.070 RESID 505 (C): CB 38.406 38.406 31.343 7.063 RESID 505 (C): H 7.518 7.518 7.757 -0.239 RESID 506 (L): N 129.535 129.535 124.253 5.282 RESID 506 (L): HA 3.325 3.325 3.512 -0.187 RESID 506 (L): C 174.727 174.727 177.709 -2.982 RESID 506 (L): CA 56.647 56.647 58.131 -1.484 RESID 506 (L): CB 39.308 39.308 41.084 -1.776 RESID 506 (L): H 8.602 8.602 8.645 -0.043 RESID 507 (T): N 108.833 108.833 110.544 -1.711 RESID 507 (T): HA 3.820 3.820 3.851 -0.031 RESID 507 (T): C 178.905 178.905 176.589 2.316 RESID 507 (T): CA 64.150 64.150 66.191 -2.041 RESID 507 (T): CB 66.260 66.260 67.837 -1.577 RESID 507 (T): H 8.087 8.087 8.167 -0.080 RESID 508 (S): N 119.009 119.009 118.805 0.204 RESID 508 (S): HA 4.123 4.123 3.988 0.135 RESID 508 (S): C 178.467 178.467 175.915 2.552 RESID 508 (S): CA 59.461 59.461 61.308 -1.847 RESID 508 (S): CB 62.978 62.978 62.737 0.241 RESID 508 (S): H 7.230 7.230 7.396 -0.166 RESID 509 (L): N 127.365 127.365 123.586 3.779 RESID 509 (L): HA 3.216 3.216 3.486 -0.270 RESID 509 (L): C 176.740 176.740 177.743 -1.003 RESID 509 (L): CA 57.351 57.351 57.923 -0.572 RESID 509 (L): CB 39.074 39.074 41.770 -2.696 RESID 509 (L): H 7.114 7.114 7.281 -0.167 RESID 510 (R): N 119.955 119.955 118.654 1.301 RESID 510 (R): HA 3.843 3.843 3.954 -0.111 RESID 510 (R): C 178.472 178.472 178.744 -0.272 RESID 510 (R): CA 61.766 61.766 57.691 4.075 RESID 510 (R): CB 28.992 28.992 28.898 0.094 RESID 510 (R): H 8.100 8.100 8.462 -0.362 RESID 511 (R): N 120.947 120.947 118.605 2.342 RESID 511 (R): HA 4.078 4.078 3.899 0.179 RESID 511 (R): C 178.262 178.262 177.866 0.396 RESID 511 (R): CA 59.054 59.054 59.146 -0.092 RESID 511 (R): CB 29.695 29.695 30.003 -0.308 RESID 511 (R): H 7.802 7.802 7.962 -0.160 RESID 512 (H): N 116.820 116.820 117.802 -0.982 RESID 512 (H): HA 4.219 4.219 4.287 -0.068 RESID 512 (H): C 178.069 178.069 177.289 0.780 RESID 512 (H): CA 57.507 57.507 58.473 -0.966 RESID 512 (H): CB 27.390 27.390 30.043 -2.652 RESID 512 (H): H 7.809 7.809 7.835 -0.026 RESID 513 (F): N 118.415 118.415 121.088 -2.673 RESID 513 (F): HA 3.620 3.620 3.879 -0.259 RESID 513 (F): C 176.026 176.026 176.604 -0.578 RESID 513 (F): CA 61.102 61.102 61.432 -0.330 RESID 513 (F): CB 38.996 38.996 38.895 0.101 RESID 513 (F): H 8.898 8.898 8.787 0.111 RESID 514 (N): N 114.080 114.080 119.042 -4.962 RESID 514 (N): HA 4.988 4.988 4.290 0.698 RESID 514 (N): C 176.236 176.236 177.280 -1.044 RESID 514 (N): CA 55.006 55.006 55.728 -0.722 RESID 514 (N): CB 40.129 40.129 38.548 1.581 RESID 514 (N): H 8.678 8.678 7.685 0.993 RESID 515 (I): N 114.035 114.035 118.598 -4.563 RESID 515 (I): HA 2.997 2.997 3.107 -0.110 RESID 515 (I): C 176.292 176.292 176.570 -0.278 RESID 515 (I): CA 63.447 63.447 63.522 -0.075 RESID 515 (I): CB 37.198 37.198 37.451 -0.253 RESID 515 (I): H 7.919 7.919 7.878 0.041 RESID 516 (H): N 113.136 113.136 117.245 -4.109 RESID 516 (H): HA 4.767 4.767 4.520 0.247 RESID 516 (H): C 175.870 175.870 177.272 -1.402 RESID 516 (H): CA 54.542 54.542 58.094 -3.552 RESID 516 (H): CB 27.585 27.585 30.164 -2.579 RESID 516 (H): H 7.170 7.170 7.449 -0.279 RESID 517 (S): N 112.852 112.852 114.389 -1.537 RESID 517 (S): HA 4.359 4.359 4.279 0.080 RESID 517 (S): C 177.067 177.067 175.731 1.336 RESID 517 (S): CA 58.758 58.758 60.799 -2.041 RESID 517 (S): CB 63.447 63.447 63.907 -0.460 RESID 517 (S): H 7.886 7.886 7.818 0.068 RESID 518 (W): N 122.824 122.824 118.489 4.335 RESID 518 (W): HA 4.005 4.005 4.386 -0.381 RESID 518 (W): C 175.133 175.133 175.724 -0.591 RESID 518 (W): CA 57.820 57.820 58.411 -0.591 RESID 518 (W): CB 25.710 25.710 26.894 -1.184 RESID 518 (W): H 9.274 9.274 7.704 1.570 RESID 519 (E): N 119.673 119.673 117.511 2.162 RESID 519 (E): HA 4.042 4.042 4.214 -0.172 RESID 519 (E): C 175.353 175.353 176.672 -1.319 RESID 519 (E): CA 58.758 58.758 58.069 0.689 RESID 519 (E): CB 29.695 29.695 30.655 -0.960 RESID 519 (E): H 7.828 7.828 7.771 0.057 RESID 520 (K): N 118.358 118.358 119.161 -0.803 RESID 520 (K): HA 4.544 4.544 4.373 0.171 RESID 520 (K): C 178.036 178.036 174.863 3.173 RESID 520 (K): CA 53.845 53.845 55.073 -1.228 RESID 520 (K): CB 34.385 34.385 33.503 0.882 RESID 520 (K): H 9.085 9.085 8.145 0.940 RESID 521 (K): N 118.859 118.859 122.419 -3.560 RESID 521 (K): HA 4.658 4.658 4.268 0.390 RESID 521 (K): C 175.168 175.168 175.847 -0.679 RESID 521 (K): CA 54.537 54.537 55.494 -0.957 RESID 521 (K): CB 35.323 35.323 34.025 1.298 RESID 521 (K): H 8.238 8.238 8.161 0.077 RESID 522 (Y): N 117.305 117.305 120.702 -3.397 RESID 522 (Y): HA 5.028 5.028 4.926 0.102 RESID 522 (Y): C 175.016 175.016 173.808 1.208 RESID 522 (Y): CA 54.537 54.537 55.042 -0.505 RESID 522 (Y): CB 37.198 37.198 38.271 -1.073 RESID 522 (Y): H 7.788 7.788 8.383 -0.595 RESID 523 (P): HA 5.026 5.026 4.758 0.268 RESID 523 (P): CA 61.806 61.806 62.416 -0.610 RESID 523 (P): CB 31.839 31.839 31.990 -0.151 RESID 524 (C): N 126.569 126.569 124.411 2.158 RESID 524 (C): HA 4.739 4.739 4.828 -0.089 RESID 524 (C): C 176.841 176.841 176.422 0.419 RESID 524 (C): CA 60.290 60.290 58.231 2.059 RESID 524 (C): CB 29.344 29.344 29.427 -0.083 RESID 524 (C): H 9.210 9.210 8.497 0.713 RESID 525 (R): N 130.294 130.294 125.411 4.883 RESID 525 (R): HA 4.285 4.285 4.147 0.138 RESID 525 (R): C 176.390 176.390 177.587 -1.197 RESID 525 (R): CA 58.043 58.043 57.422 0.621 RESID 525 (R): CB 27.576 27.576 29.827 -2.251 RESID 525 (R): H 9.724 9.724 9.054 0.670 RESID 526 (Y): N 122.622 122.622 116.012 6.610 RESID 526 (Y): HA 4.517 4.517 4.348 0.169 RESID 526 (Y): C 176.659 176.659 175.938 0.721 RESID 526 (Y): CA 58.054 58.054 58.064 -0.010 RESID 526 (Y): CB 37.628 37.628 38.114 -0.486 RESID 526 (Y): H 10.439 10.439 8.338 2.101 RESID 527 (C): N 122.873 122.873 115.775 7.098 RESID 527 (C): HA 5.153 5.153 4.939 0.214 RESID 527 (C): C 175.243 175.243 173.736 1.507 RESID 527 (C): CA 58.148 58.148 56.178 1.970 RESID 527 (C): CB 30.164 30.164 31.675 -1.511 RESID 527 (C): H 8.462 8.462 7.619 0.843 RESID 528 (E): N 115.906 115.906 118.682 -2.776 RESID 528 (E): HA 4.453 4.453 4.276 0.177 RESID 528 (E): C 173.484 173.484 176.007 -2.523 RESID 528 (E): CA 57.390 57.390 56.173 1.217 RESID 528 (E): CB 29.608 29.608 28.517 1.091 RESID 528 (E): H 8.704 8.704 8.623 0.081 RESID 529 (K): N 125.068 125.068 120.397 4.671 RESID 529 (K): HA 4.041 4.041 4.393 -0.352 RESID 529 (K): C 176.881 176.881 174.944 1.937 RESID 529 (K): CA 57.585 57.585 55.692 1.893 RESID 529 (K): CB 33.212 33.212 34.151 -0.939 RESID 529 (K): H 8.696 8.696 7.727 0.969 RESID 530 (V): N 119.525 119.525 120.285 -0.760 RESID 530 (V): HA 4.541 4.541 4.365 0.176 RESID 530 (V): C 175.118 175.118 175.300 -0.182 RESID 530 (V): CA 60.633 60.633 60.988 -0.355 RESID 530 (V): CB 34.150 34.150 33.750 0.400 RESID 530 (V): H 8.054 8.054 8.331 -0.277 RESID 531 (F): N 122.568 122.568 126.192 -3.624 RESID 531 (F): C 174.185 174.185 174.804 -0.619 RESID 531 (F): CA 55.586 55.586 55.350 0.236 RESID 531 (F): CB 41.184 41.184 40.498 0.686 RESID 531 (F): H 8.167 8.167 8.729 -0.562 RESID 532 (P): HA 4.359 4.359 4.144 0.215 RESID 532 (P): CA 62.216 62.216 62.999 -0.783 RESID 532 (P): CB 29.930 29.930 32.025 -2.095 RESID 533 (L): N 122.335 122.335 117.387 4.948 RESID 533 (L): HA 4.086 4.086 4.354 -0.268 RESID 533 (L): C 175.091 175.091 176.950 -1.859 RESID 533 (L): CA 55.006 55.006 53.185 1.821 RESID 533 (L): CB 43.529 43.529 44.688 -1.159 RESID 533 (L): H 6.587 6.587 7.618 -1.031 RESID 534 (A): N 126.722 126.722 126.626 0.096 RESID 534 (A): HA 2.993 2.993 3.448 -0.455 RESID 534 (A): C 175.439 175.439 178.733 -3.294 RESID 534 (A): CA 54.537 54.537 55.015 -0.478 RESID 534 (A): CB 18.452 18.452 17.484 0.968 RESID 534 (A): H 7.698 7.698 8.053 -0.355 RESID 535 (E): N 119.354 119.354 118.151 1.203 RESID 535 (E): HA 4.675 4.675 4.028 0.647 RESID 535 (E): C 180.126 180.126 178.331 1.795 RESID 535 (E): CA 58.526 58.526 59.102 -0.576 RESID 535 (E): H 9.535 9.535 8.688 0.847 RESID 536 (Y): N 114.592 114.592 119.720 -5.128 RESID 536 (Y): HA 4.368 4.368 4.146 0.222 RESID 536 (Y): C 178.004 178.004 178.087 -0.083 RESID 536 (Y): CA 56.179 56.179 58.293 -2.114 RESID 536 (Y): CB 35.556 35.556 37.420 -1.864 RESID 536 (Y): H 6.552 6.552 8.003 -1.451 RESID 537 (R): N 119.820 119.820 119.584 0.236 RESID 537 (R): HA 3.209 3.209 3.031 0.178 RESID 537 (R): C 179.469 179.469 178.206 1.263 RESID 537 (R): CA 59.131 59.131 60.021 -0.890 RESID 537 (R): CB 27.179 27.179 29.965 -2.786 RESID 537 (R): H 7.016 7.016 7.561 -0.545 RESID 538 (T): N 120.080 120.080 117.141 2.939 RESID 538 (T): HA 3.939 3.939 3.940 -0.001 RESID 538 (T): C 177.538 177.538 176.669 0.869 RESID 538 (T): CA 66.026 66.026 66.769 -0.743 RESID 538 (T): CB 66.964 66.964 68.656 -1.692 RESID 538 (T): H 8.410 8.410 8.225 0.185 RESID 539 (K): N 117.252 117.252 119.505 -2.253 RESID 539 (K): HA 4.054 4.054 4.070 -0.016 RESID 539 (K): C 176.139 176.139 179.006 -2.867 RESID 539 (K): CA 57.116 57.116 58.649 -1.533 RESID 539 (K): CB 31.859 31.859 31.800 0.059 RESID 539 (K): H 8.012 8.012 8.382 -0.370 RESID 540 (H): N 118.983 118.983 119.288 -0.305 RESID 540 (H): HA 4.548 4.548 4.332 0.216 RESID 540 (H): C 179.568 179.568 177.402 2.166 RESID 540 (H): CA 58.758 58.758 59.473 -0.715 RESID 540 (H): CB 28.260 28.260 29.838 -1.578 RESID 540 (H): H 7.536 7.536 7.755 -0.219 RESID 541 (E): N 122.073 122.073 119.839 2.234 RESID 541 (E): HA 4.215 4.215 4.238 -0.023 RESID 541 (E): C 177.829 177.829 179.067 -1.238 RESID 541 (E): CA 61.181 61.181 59.128 2.053 RESID 541 (E): CB 29.712 29.712 29.687 0.025 RESID 541 (E): H 9.540 9.540 8.581 0.959 RESID 542 (I): N 121.307 121.307 120.627 0.680 RESID 542 (I): HA 4.335 4.335 3.792 0.543 RESID 542 (I): C 179.666 179.666 177.533 2.133 RESID 542 (I): CA 61.806 61.806 65.084 -3.278 RESID 542 (I): CB 36.729 36.729 38.203 -1.474 RESID 542 (I): H 8.275 8.275 8.334 -0.059 RESID 543 (H): N 118.514 118.514 118.319 0.195 RESID 543 (H): HA 4.257 4.257 4.331 -0.074 RESID 543 (H): C 178.283 178.283 177.341 0.942 RESID 543 (H): CA 58.758 58.758 59.151 -0.393 RESID 543 (H): CB 26.882 26.882 29.535 -2.653 RESID 543 (H): H 7.744 7.744 7.354 0.390 RESID 544 (H): N 115.805 115.805 117.451 -1.646 RESID 544 (H): HA 4.317 4.317 4.374 -0.057 RESID 544 (H): C 178.058 178.058 176.872 1.186 RESID 544 (H): CA 58.054 58.054 58.682 -0.628 RESID 544 (H): CB 36.882 36.882 30.139 6.743 RESID 544 (H): H 7.537 7.537 7.773 -0.236 RESID 545 (T): N 109.469 109.469 110.156 -0.687 RESID 545 (T): HA 4.184 4.184 4.209 -0.025 RESID 545 (T): C 177.277 177.277 175.659 1.618 RESID 545 (T): CA 62.509 62.509 62.743 -0.234 RESID 545 (T): CB 68.839 68.839 69.389 -0.550 RESID 545 (T): H 7.991 7.991 7.958 0.033 RESID 546 (G): N 113.407 113.407 110.678 2.729 RESID 546 (G): C 177.501 177.501 174.146 3.355 RESID 546 (G): CA 44.935 44.935 45.405 -0.470 RESID 546 (G): H 8.530 8.530 7.827 0.703 RESID 547 (E): N 123.901 123.901 121.216 2.685 RESID 547 (E): HA 3.913 3.913 4.095 -0.182 RESID 547 (E): C 173.687 173.687 176.013 -2.326 RESID 547 (E): CA 56.413 56.413 56.479 -0.066 RESID 547 (E): CB 29.123 29.123 30.021 -0.898 RESID 547 (E): H 7.301 7.301 7.676 -0.375 RESID 548 (R): N 128.505 128.505 127.365 1.140 RESID 548 (R): HA 4.444 4.444 4.643 -0.199 RESID 548 (R): C 175.180 175.180 175.642 -0.462 RESID 548 (R): CA 55.059 55.059 56.215 -1.156 RESID 548 (R): CB 29.227 29.227 29.905 -0.678 RESID 548 (R): H 8.752 8.752 8.383 0.369 RESID 549 (R): N 121.815 121.815 120.224 1.591 RESID 549 (R): HA 4.205 4.205 4.405 -0.200 RESID 549 (R): C 175.850 175.850 176.612 -0.762 RESID 549 (R): CA 57.350 57.350 57.204 0.146 RESID 549 (R): CB 32.980 32.980 31.279 1.701 RESID 549 (R): H 9.440 9.440 8.279 1.161 RESID 550 (Y): N 116.087 116.087 121.149 -5.062 RESID 550 (Y): C 176.129 176.129 174.923 1.206 RESID 550 (Y): CA 58.169 58.169 58.332 -0.163 RESID 550 (Y): CB 38.994 38.994 36.905 2.089 RESID 550 (Y): H 8.287 8.287 8.385 -0.098 RESID 551 (Q): N 125.096 125.096 124.782 0.314 RESID 551 (Q): HA 5.275 5.275 5.040 0.235 RESID 551 (Q): C 175.080 175.080 174.916 0.164 RESID 551 (Q): CA 53.610 53.610 54.598 -0.988 RESID 551 (Q): CB 31.152 31.152 31.722 -0.570 RESID 551 (Q): H 9.656 9.656 9.196 0.460 RESID 552 (C): N 128.697 128.697 126.032 2.665 RESID 552 (C): HA 4.584 4.584 4.812 -0.228 RESID 552 (C): C 175.231 175.231 175.287 -0.056 RESID 552 (C): CA 59.461 59.461 60.038 -0.577 RESID 552 (C): CB 29.695 29.695 28.402 1.293 RESID 552 (C): H 9.427 9.427 9.302 0.125 RESID 553 (L): N 130.168 130.168 125.829 4.339 RESID 553 (L): HA 4.396 4.396 4.491 -0.095 RESID 553 (L): C 177.402 177.402 178.015 -0.613 RESID 553 (L): CA 55.710 55.710 56.120 -0.410 RESID 553 (L): CB 40.246 40.246 42.181 -1.935 RESID 553 (L): H 8.632 8.632 9.040 -0.408 RESID 554 (A): N 125.048 125.048 123.228 1.820 RESID 554 (A): HA 4.295 4.295 4.120 0.175 RESID 554 (A): C 177.657 177.657 178.129 -0.472 RESID 554 (A): CA 53.610 53.610 54.310 -0.700 RESID 554 (A): CB 16.577 16.577 18.807 -2.230 RESID 554 (A): H 8.847 8.847 8.213 0.634 RESID 555 (C): N 113.388 113.388 112.517 0.871 RESID 555 (C): HA 5.299 5.299 4.990 0.309 RESID 555 (C): C 178.854 178.854 175.852 3.002 RESID 555 (C): CA 57.820 57.820 57.231 0.589 RESID 555 (C): CB 31.665 31.665 29.520 2.145 RESID 555 (C): H 8.146 8.146 7.808 0.338 RESID 556 (G): N 114.264 114.264 109.797 4.467 RESID 556 (G): C 176.084 176.084 174.684 1.400 RESID 556 (G): CA 45.639 45.639 45.504 0.135 RESID 556 (G): H 8.104 8.104 8.499 -0.395 RESID 557 (K): N 123.318 123.318 121.293 2.025 RESID 557 (K): HA 4.110 4.110 4.109 0.001 RESID 557 (K): C 174.300 174.300 175.689 -1.389 RESID 557 (K): CA 57.585 57.585 56.708 0.877 RESID 557 (K): CB 33.447 33.447 33.026 0.420 RESID 557 (K): H 8.043 8.043 7.586 0.457 RESID 558 (S): N 115.947 115.947 116.926 -0.979 RESID 558 (S): HA 5.661 5.661 4.986 0.675 RESID 558 (S): C 174.321 174.321 173.099 1.222 RESID 558 (S): CA 56.179 56.179 57.148 -0.969 RESID 558 (S): CB 65.088 65.088 65.101 -0.013 RESID 558 (S): H 7.864 7.864 8.126 -0.262 RESID 559 (F): N 117.815 117.815 120.000 -2.185 RESID 559 (F): HA 4.781 4.781 4.757 0.024 RESID 559 (F): C 173.632 173.632 175.714 -2.082 RESID 559 (F): CA 56.687 56.687 56.954 -0.267 RESID 559 (F): CB 44.232 44.232 42.138 2.094 RESID 559 (F): H 9.488 9.488 8.829 0.659 RESID 560 (I): N 118.092 118.092 119.314 -1.222 RESID 560 (I): HA 4.470 4.470 4.226 0.244 RESID 560 (I): C 175.986 175.986 174.737 1.249 RESID 560 (I): CA 62.040 62.040 62.710 -0.670 RESID 560 (I): CB 39.308 39.308 38.450 0.857 RESID 560 (I): H 9.306 9.306 8.510 0.796 RESID 561 (N): N 114.751 114.751 112.548 2.203 RESID 561 (N): HA 4.683 4.683 4.655 0.028 RESID 561 (N): C 175.350 175.350 174.306 1.044 RESID 561 (N): CA 50.797 50.797 51.799 -1.002 RESID 561 (N): CB 39.777 39.777 40.024 -0.247 RESID 561 (N): H 7.387 7.387 7.555 -0.168 RESID 562 (Y): N 118.833 118.833 120.077 -1.244 RESID 562 (Y): C 172.730 172.730 177.045 -4.315 RESID 562 (Y): CA 59.907 59.907 62.040 -2.133 RESID 562 (Y): CB 38.480 38.480 38.220 0.260 RESID 562 (Y): H 8.243 8.243 8.268 -0.025 RESID 563 (Q): N 119.525 119.525 118.197 1.328 RESID 563 (Q): HA 3.720 3.720 3.968 -0.248 RESID 563 (Q): C 176.326 176.326 178.306 -1.980 RESID 563 (Q): CA 61.102 61.102 59.484 1.617 RESID 563 (Q): CB 25.450 25.450 27.656 -2.206 RESID 563 (Q): H 8.524 8.524 8.340 0.184 RESID 564 (F): N 118.625 118.625 119.611 -0.986 RESID 564 (F): HA 4.427 4.427 4.128 0.299 RESID 564 (F): C 179.429 179.429 177.488 1.941 RESID 564 (F): CA 59.461 59.461 60.703 -1.242 RESID 564 (F): CB 38.488 38.488 38.637 -0.149 RESID 564 (F): H 8.904 8.904 8.967 -0.063 RESID 565 (M): N 120.996 120.996 118.647 2.349 RESID 565 (M): HA 3.720 3.720 3.149 0.571 RESID 565 (M): C 178.642 178.642 177.645 0.997 RESID 565 (M): CA 58.037 58.037 58.167 -0.130 RESID 565 (M): H 7.153 7.153 7.858 -0.705 RESID 566 (S): N 115.706 115.706 115.339 0.367 RESID 566 (S): HA 3.720 3.720 3.822 -0.102 RESID 566 (S): C 176.710 176.710 176.690 0.020 RESID 566 (S): CA 60.633 60.633 61.351 -0.718 RESID 566 (S): CB 62.040 62.040 62.521 -0.481 RESID 566 (S): H 8.918 8.918 8.116 0.802 RESID 567 (S): N 114.335 114.335 117.206 -2.871 RESID 567 (S): HA 4.212 4.212 4.042 0.170 RESID 567 (S): C 176.849 176.849 176.547 0.302 RESID 567 (S): CA 60.868 60.868 61.297 -0.429 RESID 567 (S): CB 61.806 61.806 63.105 -1.299 RESID 567 (S): H 7.933 7.933 7.737 0.196 RESID 568 (H): N 120.659 120.659 122.330 -1.671 RESID 568 (H): HA 4.327 4.327 4.292 0.035 RESID 568 (H): C 177.652 177.652 177.443 0.209 RESID 568 (H): CA 58.992 58.992 59.261 -0.269 RESID 568 (H): CB 27.234 27.234 29.275 -2.041 RESID 568 (H): H 7.594 7.594 8.044 -0.450 RESID 569 (I): N 120.858 120.858 119.600 1.258 RESID 569 (I): HA 3.562 3.562 3.506 0.057 RESID 569 (I): C 175.925 175.925 178.091 -2.166 RESID 569 (I): CA 66.729 66.729 65.151 1.578 RESID 569 (I): CB 37.198 37.198 38.004 -0.806 RESID 569 (I): H 8.640 8.640 8.183 0.457 RESID 570 (K): N 118.876 118.876 119.536 -0.660 RESID 570 (K): HA 4.329 4.329 4.229 0.100 RESID 570 (K): C 178.927 178.927 178.860 0.067 RESID 570 (K): CA 59.461 59.461 59.134 0.327 RESID 570 (K): CB 32.743 32.743 32.332 0.411 RESID 570 (K): H 8.463 8.463 8.191 0.272 RESID 571 (S): N 112.612 112.612 114.786 -2.174 RESID 571 (S): HA 4.323 4.323 4.416 -0.093 RESID 571 (S): C 179.258 179.258 175.882 3.376 RESID 571 (S): CA 59.930 59.930 60.759 -0.829 RESID 571 (S): CB 62.978 62.978 63.515 -0.537 RESID 571 (S): H 7.997 7.997 7.694 0.303 RESID 572 (V): N 120.208 120.208 121.146 -0.938 RESID 572 (V): HA 3.789 3.789 3.812 -0.023 RESID 572 (V): C 176.245 176.245 177.222 -0.977 RESID 572 (V): CA 63.916 63.916 64.381 -0.465 RESID 572 (V): CB 31.337 31.337 31.968 -0.631 RESID 572 (V): H 8.615 8.615 7.829 0.786 RESID 573 (H): N 113.735 113.735 116.702 -2.967 RESID 573 (H): HA 5.102 5.102 4.709 0.393 RESID 573 (H): C 177.042 177.042 175.326 1.716 RESID 573 (H): CA 53.376 53.376 55.481 -2.105 RESID 573 (H): CB 28.210 28.210 30.379 -2.169 RESID 573 (H): H 7.067 7.067 7.666 -0.599 RESID 574 (S): N 112.537 112.537 112.852 -0.315 RESID 574 (S): HA 4.421 4.421 4.314 0.107 RESID 574 (S): C 174.525 174.525 173.769 0.756 RESID 574 (S): CA 58.054 58.054 59.720 -1.666 RESID 574 (S): CB 61.102 61.102 61.538 -0.436 RESID 574 (S): H 7.325 7.325 8.062 -0.737 RESID 575 (Q): N 117.032 117.032 117.043 -0.011 RESID 575 (Q): HA 4.659 4.659 4.539 0.120 RESID 575 (Q): C 173.993 173.993 173.512 0.481 RESID 575 (Q): CA 53.376 53.376 53.896 -0.520 RESID 575 (Q): CB 32.743 32.743 33.349 -0.606 RESID 575 (Q): H 7.480 7.480 7.265 0.215 RESID 576 (D): N 118.953 118.953 120.587 -1.634 RESID 576 (D): HA 4.992 4.992 5.016 -0.024 RESID 576 (D): C 173.387 173.387 176.226 -2.839 RESID 576 (D): CA 50.094 50.094 50.050 0.044 RESID 576 (D): CB 41.301 41.301 41.851 -0.550 RESID 576 (D): H 8.173 8.173 8.699 -0.526 RESID 577 (P): HA 4.629 4.629 4.513 0.116 RESID 577 (P): CA 63.212 63.212 64.098 -0.886 RESID 577 (P): CB 31.806 31.806 32.132 -0.326 RESID 578 (S): N 114.986 114.986 113.726 1.260 RESID 578 (S): HA 4.820 4.820 4.556 0.264 RESID 578 (S): C 176.301 176.301 175.175 1.126 RESID 578 (S): CA 58.054 58.054 58.561 -0.507 RESID 578 (S): CB 63.447 63.447 63.181 0.266 RESID 578 (S): H 8.387 8.387 8.391 -0.004 RESID 579 (G): N 111.279 111.279 111.413 -0.134 RESID 579 (G): C 175.262 175.262 174.148 1.114 RESID 579 (G): CA 44.935 44.935 45.102 -0.168 RESID 579 (G): H 8.554 8.554 7.548 1.006 RESID 580 (D): N 121.402 121.402 119.311 2.091 RESID 580 (D): HA 4.700 4.700 4.761 -0.061 RESID 580 (D): C 174.329 174.329 176.199 -1.870 RESID 580 (D): CA 53.845 53.845 53.775 0.070 RESID 580 (D): CB 40.012 40.012 40.564 -0.552 RESID 580 (D): H 8.386 8.386 8.556 -0.170 RESID 581 (S): N 115.668 115.668 115.203 0.465 RESID 581 (S): HA 4.421 4.421 4.544 -0.123 RESID 581 (S): C 176.108 176.108 173.750 2.358 RESID 581 (S): CA 58.054 58.054 58.357 -0.303 RESID 581 (S): CB 63.212 63.212 64.090 -0.878 RESID 581 (S): H 8.015 8.015 8.413 -0.398 RESID 582 (K): N 120.544 120.544 120.008 0.536 RESID 582 (K): HA 4.329 4.329 3.924 0.405 RESID 582 (K): C 174.302 174.302 176.379 -2.077 RESID 582 (K): CA 55.944 55.944 57.048 -1.104 RESID 582 (K): CB 30.868 30.868 30.411 0.457 RESID 582 (K): H 8.453 8.453 8.221 0.232 RESID 583 (L): N 119.514 119.514 117.942 1.572 RESID 583 (L): HA 4.458 4.458 4.357 0.101 RESID 583 (L): C 176.924 176.924 175.687 1.237 RESID 583 (L): CA 54.303 54.303 54.932 -0.629 RESID 583 (L): CB 43.060 43.060 41.932 1.128 RESID 583 (L): H 8.391 8.391 8.308 0.083 RESID 584 (Y): N 115.291 115.291 114.247 1.044 RESID 584 (Y): HA 5.714 5.714 5.550 0.164 RESID 584 (Y): C 175.675 175.675 173.701 1.974 RESID 584 (Y): CA 54.303 54.303 54.987 -0.684 RESID 584 (Y): CB 42.420 42.420 41.987 0.433 RESID 584 (Y): H 7.625 7.625 7.132 0.493 RESID 585 (R): N 120.321 120.321 121.979 -1.658 RESID 585 (R): HA 4.407 4.407 4.627 -0.220 RESID 585 (R): C 172.342 172.342 173.937 -1.595 RESID 585 (R): CA 53.376 53.376 54.483 -1.107 RESID 585 (R): CB 33.916 33.916 34.605 -0.689 RESID 585 (R): H 9.141 9.141 9.082 0.059 RESID 586 (L): N 129.013 129.013 128.725 0.288 RESID 586 (L): HA 4.768 4.768 4.804 -0.036 RESID 586 (L): C 173.449 173.449 175.359 -1.910 RESID 586 (L): CA 52.438 52.438 53.629 -1.191 RESID 586 (L): CB 41.653 41.653 42.826 -1.173 RESID 586 (L): H 8.581 8.581 8.679 -0.098 RESID 587 (H): N 127.447 127.447 127.139 0.308 RESID 587 (H): HA 4.650 4.650 4.923 -0.273 RESID 587 (H): C 175.512 175.512 173.362 2.150 RESID 587 (H): CA 55.544 55.544 55.230 0.313 RESID 587 (H): CB 29.930 29.930 31.044 -1.113 RESID 587 (H): H 9.132 9.132 8.660 0.472 RESID 588 (P): HA 4.441 4.441 4.367 0.074 RESID 588 (P): CA 62.509 62.509 63.047 -0.538 RESID 588 (P): CB 31.688 31.688 32.592 -0.904 RESID 589 (C): N 124.057 124.057 120.939 3.118 RESID 589 (C): HA 4.275 4.275 4.382 -0.107 RESID 589 (C): C 174.401 174.401 174.837 -0.436 RESID 589 (C): CA 58.289 58.289 58.062 0.227 RESID 589 (C): CB 26.413 26.413 28.852 -2.439 RESID 589 (C): H 9.475 9.475 8.406 1.069 RESID 590 (R): N 130.942 130.942 126.962 3.980 RESID 590 (R): HA 4.689 4.689 4.556 0.133 RESID 590 (R): C 175.091 175.091 176.981 -1.890 RESID 590 (R): CA 55.241 55.241 56.404 -1.163 RESID 590 (R): CB 30.633 30.633 30.949 -0.316 RESID 590 (R): H 7.227 7.227 9.236 -2.009 RESID 591 (S): N 117.243 117.243 116.224 1.019 RESID 591 (S): HA 4.342 4.342 4.300 0.042 RESID 591 (S): C 178.367 178.367 174.265 4.102 RESID 591 (S): CA 59.695 59.695 61.610 -1.915 RESID 591 (S): CB 61.923 61.923 63.785 -1.862 RESID 591 (S): H 9.571 9.571 8.805 0.766 RESID 592 (L): N 121.308 121.308 116.023 5.285 RESID 592 (L): HA 4.778 4.778 4.685 0.093 RESID 592 (L): C 173.260 173.260 175.178 -1.918 RESID 592 (L): CA 52.846 52.846 52.963 -0.117 RESID 592 (L): CB 45.404 45.404 43.660 1.744 RESID 592 (L): H 7.369 7.369 7.270 0.099 RESID 593 (Q): N 122.109 122.109 120.141 1.968 RESID 593 (Q): HA 4.564 4.564 4.373 0.191 RESID 593 (Q): C 175.827 175.827 175.254 0.573 RESID 593 (Q): CA 54.303 54.303 55.955 -1.652 RESID 593 (Q): CB 26.882 26.882 28.277 -1.395 RESID 593 (Q): H 8.599 8.599 8.307 0.292 RESID 594 (I): N 118.085 118.085 120.312 -2.227 RESID 594 (I): HA 4.755 4.755 4.571 0.184 RESID 594 (I): C 175.093 175.093 174.487 0.606 RESID 594 (I): CA 58.831 58.831 58.904 -0.073 RESID 594 (I): CB 42.591 42.591 41.297 1.294 RESID 594 (I): H 7.635 7.635 8.077 -0.442 RESID 595 (R): N 123.800 123.800 121.189 2.611 RESID 595 (R): HA 4.038 4.038 4.263 -0.225 RESID 595 (R): C 175.440 175.440 175.716 -0.276 RESID 595 (R): CA 56.386 56.386 55.814 0.572 RESID 595 (R): CB 30.516 30.516 30.495 0.021 RESID 595 (R): H 9.075 9.075 8.189 0.886 RESID 596 (Q): N 124.290 124.290 122.743 1.547 RESID 596 (Q): HA 4.420 4.420 4.314 0.106 RESID 596 (Q): C 174.630 174.630 174.837 -0.207 RESID 596 (Q): CA 52.907 52.907 54.446 -1.539 RESID 596 (Q): CB 30.164 30.164 28.752 1.412 RESID 596 (Q): H 8.495 8.495 8.373 0.122 RESID 597 (Y): N 121.829 121.829 122.173 -0.344 RESID 597 (Y): HA 4.767 4.767 4.239 0.528 RESID 597 (Y): C 175.453 175.453 176.828 -1.375 RESID 597 (Y): CA 57.467 57.467 57.917 -0.450 RESID 597 (Y): CB 38.839 38.839 38.623 0.216 RESID 597 (Y): H 7.966 7.966 8.104 -0.138 RESID 598 (A): N 129.272 129.272 124.164 5.108 RESID 598 (A): HA 4.191 4.191 4.108 0.083 RESID 598 (A): C 177.425 177.425 177.036 0.389 RESID 598 (A): CA 54.040 54.040 54.174 -0.134 RESID 598 (A): CB 17.749 17.749 18.486 -0.737 RESID 598 (A): H 9.540 9.540 8.828 0.712 RESID 599 (Y): N 115.845 115.845 112.120 3.725 RESID 599 (Y): HA 4.560 4.560 4.477 0.083 RESID 599 (Y): C 173.276 173.276 176.738 -3.462 RESID 599 (Y): CA 58.172 58.172 58.934 -0.762 RESID 599 (Y): CB 36.432 36.432 37.847 -1.415 RESID 599 (Y): H 8.496 8.496 7.710 0.786 RESID 600 (L): N 120.764 120.764 120.623 0.141 RESID 600 (L): HA 4.260 4.260 4.397 -0.137 RESID 600 (L): C 176.164 176.164 178.306 -2.142 RESID 600 (L): CA 54.303 54.303 54.889 -0.586 RESID 600 (L): CB 41.419 41.419 40.649 0.770 RESID 600 (L): H 7.299 7.299 7.261 0.038 RESID 601 (S): N 114.419 114.419 113.347 1.072 RESID 601 (S): HA 4.418 4.418 4.362 0.056 RESID 601 (S): C 177.754 177.754 174.277 3.477 RESID 601 (S): CA 58.054 58.054 58.880 -0.827 RESID 601 (S): CB 63.212 63.212 63.384 -0.172 RESID 601 (S): H 7.896 7.896 7.491 0.405 RESID 602 (D): N 122.293 122.293 122.111 0.182 RESID 602 (D): HA 4.651 4.651 4.459 0.192 RESID 602 (D): C 174.087 174.087 175.289 -1.202 RESID 602 (D): CA 53.845 53.845 55.668 -1.823 RESID 602 (D): CB 40.481 40.481 41.628 -1.147 RESID 602 (D): H 8.257 8.257 7.702 0.555 RESID 603 (R): N 121.398 121.398 123.456 -2.058 RESID 603 (R): HA 4.454 4.454 4.648 -0.194 RESID 603 (R): C 176.111 176.111 175.183 0.928 RESID 603 (R): CA 55.241 55.241 55.453 -0.212 RESID 603 (R): CB 30.164 30.164 31.727 -1.563 RESID 603 (R): H 8.234 8.234 8.567 -0.333 N HA C CA CB H RESID 474 (K): 2.109 -0.156 -0.123 -0.080 -1.988 0.343 RESID 475 (R): -1.581 -0.390 2.304 0.568 -1.832 0.151 RESID 476 (M): 3.438 -0.318 0.657 -0.300 -2.611 0.151 RESID 477 (K): -0.474 0.200 0.931 -1.273 -0.160 0.065 RESID 478 (V): 0.004 -0.154 1.921 0.735 -2.018 0.243 RESID 479 (K): 2.104 -0.212 0.655 -0.391 -1.353 0.472 RESID 480 (H): 2.083 0.063 1.695 -0.745 -2.128 0.341 RESID 481 (D): ----- -0.169 -1.455 -0.838 0.022 ----- RESID 482 (D): -1.360 0.020 -0.033 -0.548 -2.050 -0.006 RESID 483 (H): -0.887 0.717 2.558 -0.333 0.854 0.399 RESID 484 (Y): 1.159 0.103 6.496 -1.279 -0.728 -0.135 RESID 485 (E): -0.857 -0.084 -1.473 -0.375 -1.072 0.201 RESID 486 (L): 0.026 -0.039 0.706 -0.819 0.635 0.013 RESID 487 (I): -2.404 0.541 -0.977 -1.774 -0.877 0.094 RESID 488 (V): 0.990 0.167 1.564 0.081 -0.932 0.870 RESID 489 (D): 1.052 0.070 -1.083 -0.127 -1.351 0.048 RESID 490 (G): 0.072 ----- 2.080 -0.629 ----- -0.137 RESID 491 (R): 2.462 -0.064 -1.824 -0.633 -0.180 0.105 RESID 492 (V): -0.180 0.320 -1.695 -0.181 0.613 -0.418 RESID 493 (Y): -1.802 -0.182 -1.093 2.420 0.022 0.411 RESID 494 (Y): 1.458 -0.393 -1.514 0.003 -1.429 0.014 RESID 495 (I): 2.901 -0.177 -0.528 -1.314 -4.369 -0.120 RESID 496 (C): 0.472 0.009 -0.629 1.491 1.112 0.364 RESID 497 (I): 3.948 0.017 0.788 -1.225 1.810 -0.183 RESID 498 (V): 4.193 0.156 -1.278 -1.120 1.149 1.018 RESID 499 (C): 5.632 0.277 2.141 0.781 2.841 0.371 RESID 500 (K): -0.751 0.230 0.302 0.368 -1.423 -0.070 RESID 501 (R): 1.421 -0.032 -0.317 1.984 -1.262 0.341 RESID 502 (S): -4.830 0.172 1.138 -1.810 0.506 -0.636 RESID 503 (Y): -0.989 0.376 -1.668 -0.363 0.078 0.271 RESID 504 (V): -1.239 0.303 0.604 -1.656 0.528 1.331 RESID 505 (C): -2.508 0.216 1.504 -1.070 7.063 -0.239 RESID 506 (L): 5.282 -0.187 -2.982 -1.484 -1.776 -0.043 RESID 507 (T): -1.711 -0.031 2.316 -2.041 -1.577 -0.080 RESID 508 (S): 0.204 0.135 2.552 -1.847 0.241 -0.166 RESID 509 (L): 3.779 -0.270 -1.003 -0.572 -2.696 -0.167 RESID 510 (R): 1.301 -0.111 -0.272 4.075 0.094 -0.362 RESID 511 (R): 2.342 0.179 0.396 -0.092 -0.308 -0.160 RESID 512 (H): -0.982 -0.068 0.780 -0.966 -2.652 -0.026 RESID 513 (F): -2.673 -0.259 -0.578 -0.330 0.101 0.111 RESID 514 (N): -4.962 0.698 -1.044 -0.722 1.581 0.993 RESID 515 (I): -4.563 -0.110 -0.278 -0.075 -0.253 0.041 RESID 516 (H): -4.109 0.247 -1.402 -3.552 -2.579 -0.279 RESID 517 (S): -1.537 0.080 1.336 -2.041 -0.460 0.068 RESID 518 (W): 4.335 -0.381 -0.591 -0.591 -1.184 1.570 RESID 519 (E): 2.162 -0.172 -1.319 0.689 -0.960 0.057 RESID 520 (K): -0.803 0.171 3.173 -1.228 0.882 0.940 RESID 521 (K): -3.560 0.390 -0.679 -0.957 1.298 0.077 RESID 522 (Y): -3.397 0.102 1.208 -0.505 -1.073 -0.595 RESID 523 (P): ----- 0.268 ----- -0.610 -0.151 ----- RESID 524 (C): 2.158 -0.089 0.419 2.059 -0.083 0.713 RESID 525 (R): 4.883 0.138 -1.197 0.621 -2.251 0.670 RESID 526 (Y): 6.610 0.169 0.721 -0.010 -0.486 2.101 RESID 527 (C): 7.098 0.214 1.507 1.970 -1.511 0.843 RESID 528 (E): -2.776 0.177 -2.523 1.217 1.091 0.081 RESID 529 (K): 4.671 -0.352 1.937 1.893 -0.939 0.969 RESID 530 (V): -0.760 0.176 -0.182 -0.355 0.400 -0.277 RESID 531 (F): -3.624 ----- -0.619 0.236 0.686 -0.562 RESID 532 (P): ----- 0.215 ----- -0.783 -2.095 ----- RESID 533 (L): 4.948 -0.268 -1.859 1.821 -1.159 -1.031 RESID 534 (A): 0.096 -0.455 -3.294 -0.478 0.968 -0.355 RESID 535 (E): 1.203 0.647 1.795 -0.576 ----- 0.847 RESID 536 (Y): -5.128 0.222 -0.083 -2.114 -1.864 -1.451 RESID 537 (R): 0.236 0.178 1.263 -0.890 -2.786 -0.545 RESID 538 (T): 2.939 -0.001 0.869 -0.743 -1.692 0.185 RESID 539 (K): -2.253 -0.016 -2.867 -1.533 0.059 -0.370 RESID 540 (H): -0.305 0.216 2.166 -0.715 -1.578 -0.219 RESID 541 (E): 2.234 -0.023 -1.238 2.053 0.025 0.959 RESID 542 (I): 0.680 0.543 2.133 -3.278 -1.474 -0.059 RESID 543 (H): 0.195 -0.074 0.942 -0.393 -2.653 0.390 RESID 544 (H): -1.646 -0.057 1.186 -0.628 6.743 -0.236 RESID 545 (T): -0.687 -0.025 1.618 -0.234 -0.550 0.033 RESID 546 (G): 2.729 ----- 3.355 -0.470 ----- 0.703 RESID 547 (E): 2.685 -0.182 -2.326 -0.066 -0.898 -0.375 RESID 548 (R): 1.140 -0.199 -0.462 -1.156 -0.678 0.369 RESID 549 (R): 1.591 -0.200 -0.762 0.146 1.701 1.161 RESID 550 (Y): -5.062 ----- 1.206 -0.163 2.089 -0.098 RESID 551 (Q): 0.314 0.235 0.164 -0.988 -0.570 0.460 RESID 552 (C): 2.665 -0.228 -0.056 -0.577 1.293 0.125 RESID 553 (L): 4.339 -0.095 -0.613 -0.410 -1.935 -0.408 RESID 554 (A): 1.820 0.175 -0.472 -0.700 -2.230 0.634 RESID 555 (C): 0.871 0.309 3.002 0.589 2.145 0.338 RESID 556 (G): 4.467 ----- 1.400 0.135 ----- -0.395 RESID 557 (K): 2.025 0.001 -1.389 0.877 0.420 0.457 RESID 558 (S): -0.979 0.675 1.222 -0.969 -0.013 -0.262 RESID 559 (F): -2.185 0.024 -2.082 -0.267 2.094 0.659 RESID 560 (I): -1.222 0.244 1.249 -0.670 0.857 0.796 RESID 561 (N): 2.203 0.028 1.044 -1.002 -0.247 -0.168 RESID 562 (Y): -1.244 ----- -4.315 -2.133 0.260 -0.025 RESID 563 (Q): 1.328 -0.248 -1.980 1.617 -2.206 0.184 RESID 564 (F): -0.986 0.299 1.941 -1.242 -0.149 -0.063 RESID 565 (M): 2.349 0.571 0.997 -0.130 ----- -0.705 RESID 566 (S): 0.367 -0.102 0.020 -0.718 -0.481 0.802 RESID 567 (S): -2.871 0.170 0.302 -0.429 -1.299 0.196 RESID 568 (H): -1.671 0.035 0.209 -0.269 -2.041 -0.450 RESID 569 (I): 1.258 0.057 -2.166 1.578 -0.806 0.457 RESID 570 (K): -0.660 0.100 0.067 0.327 0.411 0.272 RESID 571 (S): -2.174 -0.093 3.376 -0.829 -0.537 0.303 RESID 572 (V): -0.938 -0.023 -0.977 -0.465 -0.631 0.786 RESID 573 (H): -2.967 0.393 1.716 -2.105 -2.169 -0.599 RESID 574 (S): -0.315 0.107 0.756 -1.666 -0.436 -0.737 RESID 575 (Q): -0.011 0.120 0.481 -0.520 -0.606 0.215 RESID 576 (D): -1.634 -0.024 -2.839 0.044 -0.550 -0.526 RESID 577 (P): ----- 0.116 ----- -0.886 -0.326 ----- RESID 578 (S): 1.260 0.264 1.126 -0.507 0.266 -0.004 RESID 579 (G): -0.134 ----- 1.114 -0.168 ----- 1.006 RESID 580 (D): 2.091 -0.061 -1.870 0.070 -0.552 -0.170 RESID 581 (S): 0.465 -0.123 2.358 -0.303 -0.878 -0.398 RESID 582 (K): 0.536 0.405 -2.077 -1.104 0.457 0.232 RESID 583 (L): 1.572 0.101 1.237 -0.629 1.128 0.083 RESID 584 (Y): 1.044 0.164 1.974 -0.684 0.433 0.493 RESID 585 (R): -1.658 -0.220 -1.595 -1.107 -0.689 0.059 RESID 586 (L): 0.288 -0.036 -1.910 -1.191 -1.173 -0.098 RESID 587 (H): 0.308 -0.273 2.150 0.313 -1.113 0.472 RESID 588 (P): ----- 0.074 ----- -0.538 -0.904 ----- RESID 589 (C): 3.118 -0.107 -0.436 0.227 -2.439 1.069 RESID 590 (R): 3.980 0.133 -1.890 -1.163 -0.316 -2.009 RESID 591 (S): 1.019 0.042 4.102 -1.915 -1.862 0.766 RESID 592 (L): 5.285 0.093 -1.918 -0.117 1.744 0.099 RESID 593 (Q): 1.968 0.191 0.573 -1.652 -1.395 0.292 RESID 594 (I): -2.227 0.184 0.606 -0.073 1.294 -0.442 RESID 595 (R): 2.611 -0.225 -0.276 0.572 0.021 0.886 RESID 596 (Q): 1.547 0.106 -0.207 -1.539 1.412 0.122 RESID 597 (Y): -0.344 0.528 -1.375 -0.450 0.216 -0.138 RESID 598 (A): 5.108 0.083 0.389 -0.134 -0.737 0.712 RESID 599 (Y): 3.725 0.083 -3.462 -0.762 -1.415 0.786 RESID 600 (L): 0.141 -0.137 -2.142 -0.586 0.770 0.038 RESID 601 (S): 1.072 0.056 3.477 -0.827 -0.172 0.405 RESID 602 (D): 0.182 0.192 -1.202 -1.823 -1.147 0.555 RESID 603 (R): -2.058 -0.194 0.928 -0.212 -1.563 -0.333 DATA CS_STAT_INFO N RMS: 2.616 ppm Count: 125 Average Difference: -0.525 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 132 Average Difference: -0.074 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 1.755 ppm Count: 126 Average Difference: -0.146 +/- 1.756 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 131 Average Difference: 0.419 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.622 ppm Count: 125 Average Difference: 0.402 +/- 1.577 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 125 Average Difference: -0.151 +/- 0.564 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 5.000 -0.185 RESID 473 (N): CA 52.204 52.204 52.598 -0.394 RESID 473 (N): CB 38.371 38.371 40.787 -2.416 RESID 474 (K): N 122.150 122.150 121.100 1.050 RESID 474 (K): HA 4.375 4.375 4.380 -0.005 RESID 474 (K): C 174.965 174.965 176.717 -1.752 RESID 474 (K): CA 55.944 55.944 56.360 -0.416 RESID 474 (K): CB 32.405 32.405 33.061 -0.656 RESID 474 (K): H 8.586 8.586 8.416 0.170 RESID 475 (R): N 122.278 122.278 121.473 0.805 RESID 475 (R): HA 4.374 4.374 4.629 -0.255 RESID 475 (R): C 176.695 176.695 175.130 1.565 RESID 475 (R): CA 55.944 55.944 55.806 0.138 RESID 475 (R): CB 30.164 30.164 29.081 1.083 RESID 475 (R): H 8.662 8.662 8.572 0.090 RESID 476 (M): N 122.046 122.046 122.576 -0.530 RESID 476 (M): HA 4.496 4.496 4.646 -0.150 RESID 476 (M): C 176.359 176.359 175.080 1.279 RESID 476 (M): CA 54.537 54.537 54.719 -0.182 RESID 476 (M): CB 32.509 32.509 34.955 -2.446 RESID 476 (M): H 8.490 8.490 8.087 0.403 RESID 477 (K): N 123.768 123.768 125.612 -1.844 RESID 477 (K): HA 4.384 4.384 4.525 -0.141 RESID 477 (K): C 176.015 176.015 175.162 0.853 RESID 477 (K): CA 55.834 55.834 55.904 -0.070 RESID 477 (K): CB 32.107 32.107 31.359 0.748 RESID 477 (K): H 8.472 8.472 8.412 0.060 RESID 478 (V): N 122.460 122.460 118.433 4.027 RESID 478 (V): HA 4.054 4.054 4.394 -0.340 RESID 478 (V): C 176.320 176.320 174.837 1.483 RESID 478 (V): CA 61.337 61.337 59.903 1.434 RESID 478 (V): CB 32.275 32.275 35.096 -2.821 RESID 478 (V): H 8.230 8.230 7.801 0.429 RESID 479 (K): N 126.119 126.119 123.409 2.710 RESID 479 (K): HA 4.365 4.365 4.221 0.144 RESID 479 (K): C 175.605 175.605 175.810 -0.205 RESID 479 (K): CA 55.006 55.006 56.073 -1.067 RESID 479 (K): CB 32.098 32.098 31.531 0.567 RESID 479 (K): H 8.453 8.453 8.334 0.119 RESID 480 (H): N 121.065 121.065 123.259 -2.194 RESID 480 (H): HA 4.713 4.713 4.470 0.243 RESID 480 (H): C 175.937 175.937 175.660 0.277 RESID 480 (H): CA 54.537 54.537 56.560 -2.023 RESID 480 (H): CB 30.047 30.047 30.486 -0.439 RESID 480 (H): H 8.559 8.559 8.066 0.493 RESID 481 (D): HA 4.392 4.392 4.532 -0.140 RESID 481 (D): C 174.413 174.413 176.049 -1.636 RESID 481 (D): CA 52.907 52.907 53.555 -0.648 RESID 481 (D): CB 39.543 39.543 40.421 -0.878 RESID 482 (D): N 118.362 118.362 117.705 0.657 RESID 482 (D): HA 4.710 4.710 4.471 0.239 RESID 482 (D): C 175.104 175.104 175.140 -0.036 RESID 482 (D): CA 53.376 53.376 53.709 -0.333 RESID 482 (D): CB 39.308 39.308 39.433 -0.125 RESID 482 (D): H 8.216 8.216 8.438 -0.222 RESID 483 (H): N 113.578 113.578 112.785 0.793 RESID 483 (H): HA 5.886 5.886 5.329 0.557 RESID 483 (H): C 175.274 175.274 172.857 2.417 RESID 483 (H): CA 55.241 55.241 55.240 0.001 RESID 483 (H): CB 32.040 32.040 31.522 0.518 RESID 483 (H): H 7.692 7.692 7.106 0.586 RESID 484 (Y): N 116.271 116.271 114.709 1.562 RESID 484 (Y): HA 5.003 5.003 4.976 0.027 RESID 484 (Y): C 180.038 180.038 173.767 6.271 RESID 484 (Y): CA 55.241 55.241 56.425 -1.184 RESID 484 (Y): CB 39.777 39.777 40.356 -0.579 RESID 484 (Y): H 8.493 8.493 8.768 -0.275 RESID 485 (E): N 120.840 120.840 121.326 -0.486 RESID 485 (E): HA 5.301 5.301 5.302 -0.001 RESID 485 (E): C 174.101 174.101 175.756 -1.655 RESID 485 (E): CA 54.772 54.772 55.409 -0.637 RESID 485 (E): CB 31.337 31.337 31.748 -0.411 RESID 485 (E): H 8.873 8.873 8.712 0.161 RESID 486 (L): N 125.807 125.807 125.735 0.072 RESID 486 (L): HA 4.762 4.762 4.780 -0.018 RESID 486 (L): C 175.613 175.613 174.902 0.711 RESID 486 (L): CA 53.645 53.645 54.613 -0.968 RESID 486 (L): CB 45.873 45.873 45.123 0.750 RESID 486 (L): H 8.957 8.957 8.918 0.039 RESID 487 (I): N 125.332 125.332 127.770 -2.438 RESID 487 (I): HA 5.007 5.007 4.403 0.604 RESID 487 (I): C 174.543 174.543 175.629 -1.086 RESID 487 (I): CA 59.695 59.695 61.653 -1.958 RESID 487 (I): CB 37.433 37.433 38.142 -0.709 RESID 487 (I): H 8.549 8.549 8.436 0.113 RESID 488 (V): N 129.307 129.307 128.140 1.167 RESID 488 (V): HA 4.304 4.304 4.091 0.212 RESID 488 (V): C 176.678 176.678 174.999 1.679 RESID 488 (V): CA 60.868 60.868 60.764 0.104 RESID 488 (V): CB 33.681 33.681 34.510 -0.829 RESID 488 (V): H 9.456 9.456 8.722 0.734 RESID 489 (D): N 128.884 128.884 127.424 1.460 RESID 489 (D): HA 4.301 4.301 4.284 0.017 RESID 489 (D): C 176.084 176.084 176.799 -0.715 RESID 489 (D): CA 54.537 54.537 54.735 -0.198 RESID 489 (D): CB 39.074 39.074 40.097 -1.023 RESID 489 (D): H 9.144 9.144 9.034 0.110 RESID 490 (G): N 102.410 102.410 104.988 -2.578 RESID 490 (G): C 175.998 175.998 174.353 1.645 RESID 490 (G): CA 44.818 44.818 45.094 -0.277 RESID 490 (G): H 8.210 8.210 8.210 -0.000 RESID 491 (R): N 122.605 122.605 122.108 0.497 RESID 491 (R): HA 4.597 4.597 4.460 0.137 RESID 491 (R): C 173.256 173.256 175.128 -1.872 RESID 491 (R): CA 53.610 53.610 55.294 -1.684 RESID 491 (R): CB 32.040 32.040 31.558 0.482 RESID 491 (R): H 7.938 7.938 7.724 0.214 RESID 492 (V): N 123.769 123.769 124.276 -0.507 RESID 492 (V): HA 4.128 4.128 3.814 0.314 RESID 492 (V): C 173.470 173.470 175.051 -1.581 RESID 492 (V): CA 62.210 62.210 62.670 -0.460 RESID 492 (V): CB 32.040 32.040 31.674 0.366 RESID 492 (V): H 8.157 8.157 8.412 -0.255 RESID 493 (Y): N 124.842 124.842 126.159 -1.317 RESID 493 (Y): HA 4.632 4.632 4.566 0.066 RESID 493 (Y): C 174.288 174.288 175.372 -1.084 RESID 493 (Y): CA 56.308 56.308 53.847 2.461 RESID 493 (Y): CB 40.481 40.481 40.256 0.225 RESID 493 (Y): H 8.981 8.981 8.517 0.464 RESID 494 (Y): N 120.511 120.511 118.075 2.436 RESID 494 (Y): HA 4.763 4.763 5.275 -0.512 RESID 494 (Y): C 173.811 173.811 175.329 -1.518 RESID 494 (Y): CA 56.764 56.764 56.546 0.218 RESID 494 (Y): CB 38.722 38.722 40.346 -1.624 RESID 494 (Y): H 9.235 9.235 9.146 0.089 RESID 495 (I): N 124.930 124.930 122.343 2.587 RESID 495 (I): HA 4.780 4.780 4.873 -0.093 RESID 495 (I): C 174.764 174.764 175.396 -0.632 RESID 495 (I): CA 57.714 57.714 59.112 -1.398 RESID 495 (I): CB 36.729 36.729 40.799 -4.070 RESID 495 (I): H 9.136 9.136 9.200 -0.064 RESID 496 (C): N 127.535 127.535 127.509 0.026 RESID 496 (C): HA 4.745 4.745 4.765 -0.020 RESID 496 (C): C 176.128 176.128 176.961 -0.833 RESID 496 (C): CA 60.574 60.574 58.928 1.646 RESID 496 (C): CB 29.227 29.227 28.097 1.130 RESID 496 (C): H 9.016 9.016 8.656 0.360 RESID 497 (I): N 129.645 129.645 126.527 3.118 RESID 497 (I): HA 4.176 4.176 4.142 0.034 RESID 497 (I): C 177.925 177.925 176.760 1.165 RESID 497 (I): CA 63.447 63.447 64.602 -1.155 RESID 497 (I): CB 39.543 39.543 37.757 1.786 RESID 497 (I): H 8.295 8.295 8.342 -0.047 RESID 498 (V): N 123.791 123.791 122.007 1.784 RESID 498 (V): HA 3.939 3.939 3.762 0.177 RESID 498 (V): C 176.127 176.127 177.411 -1.284 RESID 498 (V): CA 64.619 64.619 65.636 -1.017 RESID 498 (V): CB 32.275 32.275 31.616 0.660 RESID 498 (V): H 8.993 8.993 8.274 0.719 RESID 499 (C): N 117.267 117.267 112.214 5.053 RESID 499 (C): HA 5.157 5.157 4.872 0.285 RESID 499 (C): C 177.106 177.106 174.912 2.194 RESID 499 (C): CA 57.820 57.820 57.719 0.101 RESID 499 (C): CB 31.571 31.571 29.308 2.263 RESID 499 (C): H 8.307 8.307 7.974 0.333 RESID 500 (K): N 117.950 117.950 119.078 -1.128 RESID 500 (K): HA 4.306 4.306 4.076 0.230 RESID 500 (K): C 175.869 175.869 175.448 0.421 RESID 500 (K): CA 57.585 57.585 57.239 0.346 RESID 500 (K): CB 28.289 28.289 29.677 -1.388 RESID 500 (K): H 8.169 8.169 8.233 -0.064 RESID 501 (R): N 121.270 121.270 119.585 1.685 RESID 501 (R): HA 4.090 4.090 4.257 -0.167 RESID 501 (R): C 175.587 175.587 175.721 -0.134 RESID 501 (R): CA 58.289 58.289 55.823 2.466 RESID 501 (R): CB 29.694 29.694 31.417 -1.723 RESID 501 (R): H 8.071 8.071 7.816 0.255 RESID 502 (S): N 112.997 112.997 117.621 -4.624 RESID 502 (S): HA 5.003 5.003 4.843 0.160 RESID 502 (S): C 174.417 174.417 173.206 1.211 RESID 502 (S): CA 55.475 55.475 57.183 -1.708 RESID 502 (S): CB 65.088 65.088 64.575 0.513 RESID 502 (S): H 7.553 7.553 8.269 -0.716 RESID 503 (Y): N 121.115 121.115 121.839 -0.724 RESID 503 (Y): HA 4.996 4.996 4.587 0.409 RESID 503 (Y): C 173.707 173.707 175.717 -2.010 RESID 503 (Y): CA 57.585 57.585 57.582 0.003 RESID 503 (Y): CB 42.244 42.244 41.843 0.401 RESID 503 (Y): H 8.958 8.958 8.739 0.219 RESID 504 (V): N 119.390 119.390 120.838 -1.448 RESID 504 (V): HA 4.376 4.376 3.894 0.482 RESID 504 (V): C 176.390 176.390 175.581 0.809 RESID 504 (V): CA 62.275 62.275 63.767 -1.492 RESID 504 (V): CB 33.025 33.025 32.146 0.879 RESID 504 (V): H 9.988 9.988 8.607 1.381 RESID 505 (C): N 113.800 113.800 115.880 -2.080 RESID 505 (C): HA 4.998 4.998 4.806 0.192 RESID 505 (C): C 176.603 176.603 175.183 1.420 RESID 505 (C): CA 56.647 56.647 57.678 -1.030 RESID 505 (C): CB 38.406 38.406 31.428 6.978 RESID 505 (C): H 7.518 7.518 7.815 -0.297 RESID 506 (L): N 129.535 129.535 124.339 5.196 RESID 506 (L): HA 3.325 3.325 3.551 -0.226 RESID 506 (L): C 174.727 174.727 177.719 -2.992 RESID 506 (L): CA 56.647 56.647 58.177 -1.530 RESID 506 (L): CB 39.308 39.308 41.167 -1.859 RESID 506 (L): H 8.602 8.602 8.739 -0.137 RESID 507 (T): N 108.833 108.833 110.162 -1.329 RESID 507 (T): HA 3.820 3.820 3.880 -0.060 RESID 507 (T): C 178.905 178.905 176.571 2.334 RESID 507 (T): CA 64.150 64.150 66.147 -1.998 RESID 507 (T): CB 66.260 66.260 67.921 -1.661 RESID 507 (T): H 8.087 8.087 8.175 -0.088 RESID 508 (S): N 119.009 119.009 118.929 0.080 RESID 508 (S): HA 4.123 4.123 4.010 0.113 RESID 508 (S): C 178.467 178.467 175.933 2.534 RESID 508 (S): CA 59.461 59.461 61.251 -1.790 RESID 508 (S): CB 62.978 62.978 62.808 0.170 RESID 508 (S): H 7.230 7.230 7.429 -0.199 RESID 509 (L): N 127.365 127.365 123.597 3.768 RESID 509 (L): HA 3.216 3.216 3.574 -0.358 RESID 509 (L): C 176.740 176.740 177.554 -0.814 RESID 509 (L): CA 57.351 57.351 57.894 -0.543 RESID 509 (L): CB 39.074 39.074 41.730 -2.656 RESID 509 (L): H 7.114 7.114 7.397 -0.283 RESID 510 (R): N 119.955 119.955 118.240 1.715 RESID 510 (R): HA 3.843 3.843 3.898 -0.055 RESID 510 (R): C 178.472 178.472 178.866 -0.394 RESID 510 (R): CA 61.766 61.766 57.767 3.999 RESID 510 (R): CB 28.992 28.992 28.829 0.163 RESID 510 (R): H 8.100 8.100 8.467 -0.367 RESID 511 (R): N 120.947 120.947 118.958 1.989 RESID 511 (R): HA 4.078 4.078 3.858 0.220 RESID 511 (R): C 178.262 178.262 177.700 0.562 RESID 511 (R): CA 59.054 59.054 59.118 -0.064 RESID 511 (R): CB 29.695 29.695 29.929 -0.234 RESID 511 (R): H 7.802 7.802 7.891 -0.089 RESID 512 (H): N 116.820 116.820 117.835 -1.015 RESID 512 (H): HA 4.219 4.219 4.212 0.007 RESID 512 (H): C 178.069 178.069 177.332 0.737 RESID 512 (H): CA 57.507 57.507 58.622 -1.115 RESID 512 (H): CB 27.390 27.390 29.938 -2.548 RESID 512 (H): H 7.809 7.809 7.783 0.026 RESID 513 (F): N 118.415 118.415 120.501 -2.086 RESID 513 (F): HA 3.620 3.620 3.947 -0.327 RESID 513 (F): C 176.026 176.026 176.588 -0.562 RESID 513 (F): CA 61.102 61.102 61.333 -0.231 RESID 513 (F): CB 38.996 38.996 38.949 0.047 RESID 513 (F): H 8.898 8.898 8.751 0.147 RESID 514 (N): N 114.080 114.080 118.877 -4.797 RESID 514 (N): HA 4.988 4.988 4.333 0.655 RESID 514 (N): C 176.236 176.236 177.228 -0.992 RESID 514 (N): CA 55.006 55.006 55.762 -0.756 RESID 514 (N): CB 40.129 40.129 38.491 1.638 RESID 514 (N): H 8.678 8.678 7.678 1.000 RESID 515 (I): N 114.035 114.035 118.170 -4.135 RESID 515 (I): HA 2.997 2.997 3.163 -0.166 RESID 515 (I): C 176.292 176.292 175.861 0.431 RESID 515 (I): CA 63.447 63.447 63.459 -0.012 RESID 515 (I): CB 37.198 37.198 37.519 -0.321 RESID 515 (I): H 7.919 7.919 7.821 0.098 RESID 516 (H): N 113.136 113.136 117.483 -4.347 RESID 516 (H): HA 4.767 4.767 4.562 0.205 RESID 516 (H): C 175.870 175.870 177.115 -1.245 RESID 516 (H): CA 54.542 54.542 58.228 -3.686 RESID 516 (H): CB 27.585 27.585 30.173 -2.588 RESID 516 (H): H 7.170 7.170 7.486 -0.316 RESID 517 (S): N 112.852 112.852 114.126 -1.274 RESID 517 (S): HA 4.359 4.359 4.341 0.018 RESID 517 (S): C 177.067 177.067 175.376 1.691 RESID 517 (S): CA 58.758 58.758 59.370 -0.612 RESID 517 (S): CB 63.447 63.447 64.329 -0.882 RESID 517 (S): H 7.886 7.886 7.825 0.061 RESID 518 (W): N 122.824 122.824 120.444 2.380 RESID 518 (W): HA 4.005 4.005 4.420 -0.415 RESID 518 (W): C 175.133 175.133 176.457 -1.324 RESID 518 (W): CA 57.820 57.820 58.693 -0.873 RESID 518 (W): CB 25.710 25.710 26.536 -0.826 RESID 518 (W): H 9.274 9.274 7.662 1.612 RESID 519 (E): N 119.673 119.673 114.911 4.762 RESID 519 (E): HA 4.042 4.042 4.113 -0.071 RESID 519 (E): C 175.353 175.353 176.543 -1.190 RESID 519 (E): CA 58.758 58.758 58.061 0.697 RESID 519 (E): CB 29.695 29.695 30.072 -0.377 RESID 519 (E): H 7.828 7.828 7.930 -0.102 RESID 520 (K): N 118.358 118.358 119.335 -0.977 RESID 520 (K): HA 4.544 4.544 4.388 0.156 RESID 520 (K): C 178.036 178.036 174.514 3.522 RESID 520 (K): CA 53.845 53.845 54.840 -0.995 RESID 520 (K): CB 34.385 34.385 34.377 0.008 RESID 520 (K): H 9.085 9.085 7.964 1.121 RESID 521 (K): N 118.859 118.859 122.806 -3.947 RESID 521 (K): HA 4.658 4.658 4.500 0.158 RESID 521 (K): C 175.168 175.168 176.035 -0.867 RESID 521 (K): CA 54.537 54.537 55.750 -1.213 RESID 521 (K): CB 35.323 35.323 33.810 1.513 RESID 521 (K): H 8.238 8.238 8.242 -0.004 RESID 522 (Y): N 117.305 117.305 121.451 -4.146 RESID 522 (Y): HA 5.028 5.028 4.887 0.141 RESID 522 (Y): C 175.016 175.016 174.051 0.965 RESID 522 (Y): CA 54.537 54.537 55.046 -0.509 RESID 522 (Y): CB 37.198 37.198 38.468 -1.270 RESID 522 (Y): H 7.788 7.788 8.680 -0.892 RESID 523 (P): HA 5.026 5.026 4.891 0.135 RESID 523 (P): CA 61.806 61.806 62.466 -0.660 RESID 523 (P): CB 31.839 31.839 32.002 -0.163 RESID 524 (C): N 126.569 126.569 124.679 1.890 RESID 524 (C): HA 4.739 4.739 4.542 0.197 RESID 524 (C): C 176.841 176.841 176.282 0.559 RESID 524 (C): CA 60.290 60.290 58.680 1.610 RESID 524 (C): CB 29.344 29.344 29.370 -0.026 RESID 524 (C): H 9.210 9.210 8.786 0.424 RESID 525 (R): N 130.294 130.294 125.553 4.741 RESID 525 (R): HA 4.285 4.285 4.063 0.222 RESID 525 (R): C 176.390 176.390 177.151 -0.761 RESID 525 (R): CA 58.043 58.043 58.282 -0.239 RESID 525 (R): CB 27.576 27.576 30.310 -2.734 RESID 525 (R): H 9.724 9.724 9.262 0.462 RESID 526 (Y): N 122.622 122.622 117.014 5.608 RESID 526 (Y): HA 4.517 4.517 4.405 0.112 RESID 526 (Y): C 176.659 176.659 175.580 1.079 RESID 526 (Y): CA 58.054 58.054 58.026 0.028 RESID 526 (Y): CB 37.628 37.628 38.155 -0.527 RESID 526 (Y): H 10.439 10.439 7.866 2.573 RESID 527 (C): N 122.873 122.873 115.634 7.239 RESID 527 (C): HA 5.153 5.153 4.932 0.221 RESID 527 (C): C 175.243 175.243 174.487 0.756 RESID 527 (C): CA 58.148 58.148 56.103 2.045 RESID 527 (C): CB 30.164 30.164 31.309 -1.145 RESID 527 (C): H 8.462 8.462 7.520 0.942 RESID 528 (E): N 115.906 115.906 118.624 -2.718 RESID 528 (E): HA 4.453 4.453 4.125 0.328 RESID 528 (E): C 173.484 173.484 176.426 -2.942 RESID 528 (E): CA 57.390 57.390 56.645 0.745 RESID 528 (E): CB 29.608 29.608 28.924 0.684 RESID 528 (E): H 8.704 8.704 8.544 0.160 RESID 529 (K): N 125.068 125.068 121.966 3.102 RESID 529 (K): HA 4.041 4.041 4.114 -0.073 RESID 529 (K): C 176.881 176.881 174.932 1.949 RESID 529 (K): CA 57.585 57.585 56.619 0.966 RESID 529 (K): CB 33.212 33.212 33.120 0.092 RESID 529 (K): H 8.696 8.696 7.405 1.291 RESID 530 (V): N 119.525 119.525 124.033 -4.508 RESID 530 (V): HA 4.541 4.541 4.456 0.085 RESID 530 (V): C 175.118 175.118 175.645 -0.527 RESID 530 (V): CA 60.633 60.633 60.550 0.083 RESID 530 (V): CB 34.150 34.150 33.930 0.220 RESID 530 (V): H 8.054 8.054 8.139 -0.085 RESID 531 (F): N 122.568 122.568 126.204 -3.636 RESID 531 (F): C 174.185 174.185 174.483 -0.298 RESID 531 (F): CA 55.586 55.586 55.202 0.384 RESID 531 (F): CB 41.184 41.184 40.454 0.730 RESID 531 (F): H 8.167 8.167 8.614 -0.447 RESID 532 (P): HA 4.359 4.359 4.154 0.205 RESID 532 (P): CA 62.216 62.216 62.843 -0.627 RESID 532 (P): CB 29.930 29.930 31.848 -1.918 RESID 533 (L): N 122.335 122.335 118.113 4.222 RESID 533 (L): HA 4.086 4.086 4.160 -0.074 RESID 533 (L): C 175.091 175.091 176.503 -1.412 RESID 533 (L): CA 55.006 55.006 53.111 1.895 RESID 533 (L): CB 43.529 43.529 44.464 -0.935 RESID 533 (L): H 6.587 6.587 7.399 -0.812 RESID 534 (A): N 126.722 126.722 124.993 1.729 RESID 534 (A): HA 2.993 2.993 3.304 -0.311 RESID 534 (A): C 175.439 175.439 178.845 -3.406 RESID 534 (A): CA 54.537 54.537 54.410 0.127 RESID 534 (A): CB 18.452 18.452 17.293 1.159 RESID 534 (A): H 7.698 7.698 7.998 -0.300 RESID 535 (E): N 119.354 119.354 118.432 0.922 RESID 535 (E): HA 4.675 4.675 3.963 0.712 RESID 535 (E): C 180.126 180.126 177.928 2.198 RESID 535 (E): CA 58.526 58.526 58.926 -0.400 RESID 535 (E): H 9.535 9.535 8.776 0.759 RESID 536 (Y): N 114.592 114.592 119.321 -4.729 RESID 536 (Y): HA 4.368 4.368 4.060 0.308 RESID 536 (Y): C 178.004 178.004 177.652 0.352 RESID 536 (Y): CA 56.179 56.179 58.290 -2.111 RESID 536 (Y): CB 35.556 35.556 36.668 -1.112 RESID 536 (Y): H 6.552 6.552 8.069 -1.517 RESID 537 (R): N 119.820 119.820 119.423 0.397 RESID 537 (R): HA 3.209 3.209 3.749 -0.540 RESID 537 (R): C 179.469 179.469 178.170 1.299 RESID 537 (R): CA 59.131 59.131 59.983 -0.852 RESID 537 (R): CB 27.179 27.179 29.765 -2.587 RESID 537 (R): H 7.016 7.016 7.226 -0.210 RESID 538 (T): N 120.080 120.080 117.043 3.037 RESID 538 (T): HA 3.939 3.939 4.083 -0.144 RESID 538 (T): C 177.538 177.538 176.854 0.684 RESID 538 (T): CA 66.026 66.026 66.970 -0.944 RESID 538 (T): CB 66.964 66.964 68.404 -1.440 RESID 538 (T): H 8.410 8.410 8.015 0.395 RESID 539 (K): N 117.252 117.252 119.880 -2.628 RESID 539 (K): HA 4.054 4.054 4.085 -0.031 RESID 539 (K): C 176.139 176.139 178.985 -2.846 RESID 539 (K): CA 57.116 57.116 58.559 -1.443 RESID 539 (K): CB 31.859 31.859 31.747 0.112 RESID 539 (K): H 8.012 8.012 8.136 -0.124 RESID 540 (H): N 118.983 118.983 120.277 -1.294 RESID 540 (H): HA 4.548 4.548 4.402 0.146 RESID 540 (H): C 179.568 179.568 177.694 1.874 RESID 540 (H): CA 58.758 58.758 59.770 -1.012 RESID 540 (H): CB 28.260 28.260 30.189 -1.929 RESID 540 (H): H 7.536 7.536 8.128 -0.592 RESID 541 (E): N 122.073 122.073 119.911 2.162 RESID 541 (E): HA 4.215 4.215 4.464 -0.249 RESID 541 (E): C 177.829 177.829 178.998 -1.169 RESID 541 (E): CA 61.181 61.181 59.313 1.868 RESID 541 (E): CB 29.712 29.712 29.812 -0.100 RESID 541 (E): H 9.540 9.540 8.603 0.937 RESID 542 (I): N 121.307 121.307 119.979 1.328 RESID 542 (I): HA 4.335 4.335 3.823 0.512 RESID 542 (I): C 179.666 179.666 177.653 2.013 RESID 542 (I): CA 61.806 61.806 65.442 -3.636 RESID 542 (I): CB 36.729 36.729 38.197 -1.468 RESID 542 (I): H 8.275 8.275 8.518 -0.243 RESID 543 (H): N 118.514 118.514 118.199 0.315 RESID 543 (H): HA 4.257 4.257 4.295 -0.038 RESID 543 (H): C 178.283 178.283 177.263 1.020 RESID 543 (H): CA 58.758 58.758 58.344 0.414 RESID 543 (H): CB 26.882 26.882 30.076 -3.194 RESID 543 (H): H 7.744 7.744 7.678 0.066 RESID 544 (H): N 115.805 115.805 117.249 -1.444 RESID 544 (H): HA 4.317 4.317 4.363 -0.046 RESID 544 (H): C 178.058 178.058 177.027 1.031 RESID 544 (H): CA 58.054 58.054 58.717 -0.663 RESID 544 (H): CB 36.882 36.882 30.302 6.580 RESID 544 (H): H 7.537 7.537 7.876 -0.339 RESID 545 (T): N 109.469 109.469 107.895 1.574 RESID 545 (T): HA 4.184 4.184 4.188 -0.004 RESID 545 (T): C 177.277 177.277 175.996 1.281 RESID 545 (T): CA 62.509 62.509 62.543 -0.034 RESID 545 (T): CB 68.839 68.839 69.866 -1.027 RESID 545 (T): H 7.991 7.991 8.024 -0.033 RESID 546 (G): N 113.407 113.407 110.842 2.565 RESID 546 (G): C 177.501 177.501 174.075 3.426 RESID 546 (G): CA 44.935 44.935 45.541 -0.606 RESID 546 (G): H 8.530 8.530 7.897 0.633 RESID 547 (E): N 123.901 123.901 120.135 3.766 RESID 547 (E): HA 3.913 3.913 4.079 -0.166 RESID 547 (E): C 173.687 173.687 176.312 -2.625 RESID 547 (E): CA 56.413 56.413 56.528 -0.115 RESID 547 (E): CB 29.123 29.123 30.201 -1.078 RESID 547 (E): H 7.301 7.301 7.652 -0.351 RESID 548 (R): N 128.505 128.505 126.122 2.383 RESID 548 (R): HA 4.444 4.444 4.331 0.113 RESID 548 (R): C 175.180 175.180 176.091 -0.911 RESID 548 (R): CA 55.059 55.059 56.192 -1.133 RESID 548 (R): CB 29.227 29.227 30.040 -0.812 RESID 548 (R): H 8.752 8.752 8.500 0.252 RESID 549 (R): N 121.815 121.815 120.686 1.129 RESID 549 (R): HA 4.205 4.205 4.511 -0.306 RESID 549 (R): C 175.850 175.850 175.306 0.544 RESID 549 (R): CA 57.350 57.350 56.560 0.789 RESID 549 (R): CB 32.980 32.980 33.618 -0.638 RESID 549 (R): H 9.440 9.440 8.801 0.639 RESID 550 (Y): N 116.087 116.087 120.286 -4.199 RESID 550 (Y): C 176.129 176.129 175.114 1.015 RESID 550 (Y): CA 58.169 58.169 57.355 0.814 RESID 550 (Y): CB 38.994 38.994 37.713 1.281 RESID 550 (Y): H 8.287 8.287 7.742 0.545 RESID 551 (Q): N 125.096 125.096 125.902 -0.806 RESID 551 (Q): HA 5.275 5.275 4.802 0.473 RESID 551 (Q): C 175.080 175.080 175.164 -0.084 RESID 551 (Q): CA 53.610 53.610 54.419 -0.809 RESID 551 (Q): CB 31.152 31.152 29.738 1.414 RESID 551 (Q): H 9.656 9.656 9.440 0.216 RESID 552 (C): N 128.697 128.697 127.352 1.345 RESID 552 (C): HA 4.584 4.584 4.818 -0.234 RESID 552 (C): C 175.231 175.231 175.254 -0.023 RESID 552 (C): CA 59.461 59.461 59.944 -0.484 RESID 552 (C): CB 29.695 29.695 28.252 1.443 RESID 552 (C): H 9.427 9.427 9.159 0.268 RESID 553 (L): N 130.168 130.168 125.813 4.355 RESID 553 (L): HA 4.396 4.396 4.532 -0.136 RESID 553 (L): C 177.402 177.402 178.054 -0.652 RESID 553 (L): CA 55.710 55.710 56.165 -0.455 RESID 553 (L): CB 40.246 40.246 42.276 -2.030 RESID 553 (L): H 8.632 8.632 8.710 -0.078 RESID 554 (A): N 125.048 125.048 123.320 1.728 RESID 554 (A): HA 4.295 4.295 4.112 0.183 RESID 554 (A): C 177.657 177.657 178.207 -0.550 RESID 554 (A): CA 53.610 53.610 54.315 -0.705 RESID 554 (A): CB 16.577 16.577 18.801 -2.224 RESID 554 (A): H 8.847 8.847 8.274 0.573 RESID 555 (C): N 113.388 113.388 112.782 0.606 RESID 555 (C): HA 5.299 5.299 5.008 0.291 RESID 555 (C): C 178.854 178.854 175.830 3.024 RESID 555 (C): CA 57.820 57.820 57.395 0.425 RESID 555 (C): CB 31.665 31.665 29.394 2.271 RESID 555 (C): H 8.146 8.146 7.830 0.316 RESID 556 (G): N 114.264 114.264 110.408 3.856 RESID 556 (G): C 176.084 176.084 174.540 1.544 RESID 556 (G): CA 45.639 45.639 45.542 0.097 RESID 556 (G): H 8.104 8.104 8.577 -0.473 RESID 557 (K): N 123.318 123.318 121.449 1.869 RESID 557 (K): HA 4.110 4.110 4.174 -0.064 RESID 557 (K): C 174.300 174.300 175.652 -1.352 RESID 557 (K): CA 57.585 57.585 56.319 1.266 RESID 557 (K): CB 33.447 33.447 33.109 0.338 RESID 557 (K): H 8.043 8.043 7.560 0.483 RESID 558 (S): N 115.947 115.947 116.794 -0.847 RESID 558 (S): HA 5.661 5.661 5.000 0.661 RESID 558 (S): C 174.321 174.321 173.414 0.907 RESID 558 (S): CA 56.179 56.179 57.586 -1.407 RESID 558 (S): CB 65.088 65.088 64.473 0.615 RESID 558 (S): H 7.864 7.864 8.196 -0.332 RESID 559 (F): N 117.815 117.815 122.228 -4.413 RESID 559 (F): HA 4.781 4.781 4.856 -0.075 RESID 559 (F): C 173.632 173.632 175.995 -2.363 RESID 559 (F): CA 56.687 56.687 57.136 -0.449 RESID 559 (F): CB 44.232 44.232 42.629 1.603 RESID 559 (F): H 9.488 9.488 9.011 0.477 RESID 560 (I): N 118.092 118.092 120.695 -2.603 RESID 560 (I): HA 4.470 4.470 4.156 0.314 RESID 560 (I): C 175.986 175.986 174.534 1.452 RESID 560 (I): CA 62.040 62.040 62.596 -0.556 RESID 560 (I): CB 39.308 39.308 38.667 0.641 RESID 560 (I): H 9.306 9.306 8.750 0.556 RESID 561 (N): N 114.751 114.751 112.914 1.837 RESID 561 (N): HA 4.683 4.683 5.112 -0.429 RESID 561 (N): C 175.350 175.350 174.872 0.478 RESID 561 (N): CA 50.797 50.797 51.674 -0.877 RESID 561 (N): CB 39.777 39.777 40.409 -0.632 RESID 561 (N): H 7.387 7.387 7.761 -0.374 RESID 562 (Y): N 118.833 118.833 121.415 -2.582 RESID 562 (Y): C 172.730 172.730 176.745 -4.015 RESID 562 (Y): CA 59.907 59.907 62.285 -2.378 RESID 562 (Y): CB 38.480 38.480 38.393 0.087 RESID 562 (Y): H 8.243 8.243 9.137 -0.894 RESID 563 (Q): N 119.525 119.525 118.477 1.048 RESID 563 (Q): HA 3.720 3.720 3.973 -0.253 RESID 563 (Q): C 176.326 176.326 178.273 -1.947 RESID 563 (Q): CA 61.102 61.102 59.598 1.504 RESID 563 (Q): CB 25.450 25.450 27.681 -2.231 RESID 563 (Q): H 8.524 8.524 8.478 0.046 RESID 564 (F): N 118.625 118.625 120.238 -1.613 RESID 564 (F): HA 4.427 4.427 4.198 0.229 RESID 564 (F): C 179.429 179.429 177.634 1.795 RESID 564 (F): CA 59.461 59.461 61.158 -1.697 RESID 564 (F): CB 38.488 38.488 38.754 -0.266 RESID 564 (F): H 8.904 8.904 9.125 -0.221 RESID 565 (M): N 120.996 120.996 120.157 0.839 RESID 565 (M): HA 3.720 3.720 2.848 0.872 RESID 565 (M): C 178.642 178.642 177.616 1.026 RESID 565 (M): CA 58.037 58.037 59.137 -1.100 RESID 565 (M): H 7.153 7.153 8.029 -0.876 RESID 566 (S): N 115.706 115.706 114.372 1.334 RESID 566 (S): HA 3.720 3.720 3.766 -0.046 RESID 566 (S): C 176.710 176.710 176.341 0.369 RESID 566 (S): CA 60.633 60.633 61.263 -0.630 RESID 566 (S): CB 62.040 62.040 62.646 -0.606 RESID 566 (S): H 8.918 8.918 8.142 0.776 RESID 567 (S): N 114.335 114.335 117.248 -2.913 RESID 567 (S): HA 4.212 4.212 4.022 0.190 RESID 567 (S): C 176.849 176.849 176.710 0.139 RESID 567 (S): CA 60.868 60.868 61.399 -0.531 RESID 567 (S): CB 61.806 61.806 63.119 -1.313 RESID 567 (S): H 7.933 7.933 7.750 0.183 RESID 568 (H): N 120.659 120.659 122.618 -1.959 RESID 568 (H): HA 4.327 4.327 4.305 0.022 RESID 568 (H): C 177.652 177.652 177.485 0.167 RESID 568 (H): CA 58.992 58.992 59.252 -0.260 RESID 568 (H): CB 27.234 27.234 29.291 -2.057 RESID 568 (H): H 7.594 7.594 8.265 -0.671 RESID 569 (I): N 120.858 120.858 119.580 1.278 RESID 569 (I): HA 3.562 3.562 3.486 0.076 RESID 569 (I): C 175.925 175.925 178.338 -2.413 RESID 569 (I): CA 66.729 66.729 65.167 1.562 RESID 569 (I): CB 37.198 37.198 37.734 -0.536 RESID 569 (I): H 8.640 8.640 8.097 0.543 RESID 570 (K): N 118.876 118.876 119.868 -0.992 RESID 570 (K): HA 4.329 4.329 4.226 0.103 RESID 570 (K): C 178.927 178.927 179.191 -0.264 RESID 570 (K): CA 59.461 59.461 59.443 0.018 RESID 570 (K): CB 32.743 32.743 32.676 0.067 RESID 570 (K): H 8.463 8.463 8.199 0.264 RESID 571 (S): N 112.612 112.612 114.714 -2.102 RESID 571 (S): HA 4.323 4.323 4.267 0.056 RESID 571 (S): C 179.258 179.258 176.007 3.251 RESID 571 (S): CA 59.930 59.930 61.337 -1.407 RESID 571 (S): CB 62.978 62.978 63.424 -0.446 RESID 571 (S): H 7.997 7.997 8.038 -0.041 RESID 572 (V): N 120.208 120.208 121.560 -1.352 RESID 572 (V): HA 3.789 3.789 3.802 -0.013 RESID 572 (V): C 176.245 176.245 177.102 -0.857 RESID 572 (V): CA 63.916 63.916 64.374 -0.458 RESID 572 (V): CB 31.337 31.337 31.967 -0.630 RESID 572 (V): H 8.615 8.615 7.976 0.639 RESID 573 (H): N 113.735 113.735 115.769 -2.034 RESID 573 (H): HA 5.102 5.102 4.752 0.350 RESID 573 (H): C 177.042 177.042 175.174 1.868 RESID 573 (H): CA 53.376 53.376 55.518 -2.142 RESID 573 (H): CB 28.210 28.210 30.500 -2.289 RESID 573 (H): H 7.067 7.067 7.440 -0.373 RESID 574 (S): N 112.537 112.537 113.292 -0.755 RESID 574 (S): HA 4.421 4.421 4.281 0.140 RESID 574 (S): C 174.525 174.525 173.734 0.791 RESID 574 (S): CA 58.054 58.054 59.355 -1.301 RESID 574 (S): CB 61.102 61.102 61.572 -0.470 RESID 574 (S): H 7.325 7.325 8.026 -0.701 RESID 575 (Q): N 117.032 117.032 117.902 -0.870 RESID 575 (Q): HA 4.659 4.659 4.545 0.114 RESID 575 (Q): C 173.993 173.993 173.644 0.349 RESID 575 (Q): CA 53.376 53.376 54.229 -0.853 RESID 575 (Q): CB 32.743 32.743 32.802 -0.059 RESID 575 (Q): H 7.480 7.480 7.268 0.212 RESID 576 (D): N 118.953 118.953 121.602 -2.649 RESID 576 (D): HA 4.992 4.992 4.943 0.049 RESID 576 (D): C 173.387 173.387 176.105 -2.718 RESID 576 (D): CA 50.094 50.094 50.076 0.018 RESID 576 (D): CB 41.301 41.301 42.087 -0.786 RESID 576 (D): H 8.173 8.173 8.530 -0.357 RESID 577 (P): HA 4.629 4.629 4.686 -0.057 RESID 577 (P): CA 63.212 63.212 63.785 -0.573 RESID 577 (P): CB 31.806 31.806 32.636 -0.830 RESID 578 (S): N 114.986 114.986 113.306 1.680 RESID 578 (S): HA 4.820 4.820 4.438 0.382 RESID 578 (S): C 176.301 176.301 175.683 0.618 RESID 578 (S): CA 58.054 58.054 59.021 -0.967 RESID 578 (S): CB 63.447 63.447 63.380 0.067 RESID 578 (S): H 8.387 8.387 8.365 0.022 RESID 579 (G): N 111.279 111.279 110.640 0.639 RESID 579 (G): C 175.262 175.262 174.142 1.120 RESID 579 (G): CA 44.935 44.935 45.012 -0.077 RESID 579 (G): H 8.554 8.554 7.439 1.115 RESID 580 (D): N 121.402 121.402 120.289 1.113 RESID 580 (D): HA 4.700 4.700 4.811 -0.111 RESID 580 (D): C 174.329 174.329 176.785 -2.456 RESID 580 (D): CA 53.845 53.845 53.634 0.211 RESID 580 (D): CB 40.012 40.012 40.650 -0.638 RESID 580 (D): H 8.386 8.386 8.438 -0.052 RESID 581 (S): N 115.668 115.668 115.930 -0.262 RESID 581 (S): HA 4.421 4.421 4.377 0.044 RESID 581 (S): C 176.108 176.108 175.011 1.097 RESID 581 (S): CA 58.054 58.054 58.944 -0.890 RESID 581 (S): CB 63.212 63.212 64.004 -0.792 RESID 581 (S): H 8.015 8.015 8.139 -0.124 RESID 582 (K): N 120.544 120.544 120.270 0.274 RESID 582 (K): HA 4.329 4.329 3.922 0.407 RESID 582 (K): C 174.302 174.302 175.280 -0.978 RESID 582 (K): CA 55.944 55.944 56.877 -0.933 RESID 582 (K): CB 30.868 30.868 30.191 0.677 RESID 582 (K): H 8.453 8.453 8.375 0.078 RESID 583 (L): N 119.514 119.514 118.842 0.672 RESID 583 (L): HA 4.458 4.458 4.470 -0.012 RESID 583 (L): C 176.924 176.924 174.972 1.952 RESID 583 (L): CA 54.303 54.303 54.135 0.168 RESID 583 (L): CB 43.060 43.060 42.506 0.554 RESID 583 (L): H 8.391 8.391 8.467 -0.076 RESID 584 (Y): N 115.291 115.291 114.404 0.887 RESID 584 (Y): HA 5.714 5.714 5.604 0.110 RESID 584 (Y): C 175.675 175.675 173.686 1.989 RESID 584 (Y): CA 54.303 54.303 54.978 -0.675 RESID 584 (Y): CB 42.420 42.420 41.786 0.634 RESID 584 (Y): H 7.625 7.625 7.150 0.475 RESID 585 (R): N 120.321 120.321 121.095 -0.774 RESID 585 (R): HA 4.407 4.407 4.827 -0.420 RESID 585 (R): C 172.342 172.342 174.382 -2.040 RESID 585 (R): CA 53.376 53.376 54.442 -1.066 RESID 585 (R): CB 33.916 33.916 34.802 -0.886 RESID 585 (R): H 9.141 9.141 9.075 0.066 RESID 586 (L): N 129.013 129.013 127.386 1.627 RESID 586 (L): HA 4.768 4.768 4.825 -0.057 RESID 586 (L): C 173.449 173.449 175.582 -2.133 RESID 586 (L): CA 52.438 52.438 54.377 -1.939 RESID 586 (L): CB 41.653 41.653 43.303 -1.650 RESID 586 (L): H 8.581 8.581 8.787 -0.206 RESID 587 (H): N 127.447 127.447 125.566 1.881 RESID 587 (H): HA 4.650 4.650 5.045 -0.395 RESID 587 (H): C 175.512 175.512 173.526 1.986 RESID 587 (H): CA 55.544 55.544 53.935 1.609 RESID 587 (H): CB 29.930 29.930 31.464 -1.534 RESID 587 (H): H 9.132 9.132 8.647 0.485 RESID 588 (P): HA 4.441 4.441 4.567 -0.126 RESID 588 (P): CA 62.509 62.509 62.990 -0.481 RESID 588 (P): CB 31.688 31.688 32.464 -0.776 RESID 589 (C): N 124.057 124.057 121.556 2.501 RESID 589 (C): HA 4.275 4.275 4.552 -0.277 RESID 589 (C): C 174.401 174.401 175.000 -0.599 RESID 589 (C): CA 58.289 58.289 57.461 0.828 RESID 589 (C): CB 26.413 26.413 29.443 -3.030 RESID 589 (C): H 9.475 9.475 8.732 0.743 RESID 590 (R): N 130.942 130.942 127.657 3.285 RESID 590 (R): HA 4.689 4.689 4.582 0.107 RESID 590 (R): C 175.091 175.091 177.142 -2.051 RESID 590 (R): CA 55.241 55.241 55.966 -0.725 RESID 590 (R): CB 30.633 30.633 31.110 -0.477 RESID 590 (R): H 7.227 7.227 9.666 -2.439 RESID 591 (S): N 117.243 117.243 116.504 0.739 RESID 591 (S): HA 4.342 4.342 4.289 0.053 RESID 591 (S): C 178.367 178.367 174.653 3.714 RESID 591 (S): CA 59.695 59.695 61.162 -1.467 RESID 591 (S): CB 61.923 61.923 63.767 -1.844 RESID 591 (S): H 9.571 9.571 8.788 0.783 RESID 592 (L): N 121.308 121.308 116.715 4.593 RESID 592 (L): HA 4.778 4.778 4.755 0.023 RESID 592 (L): C 173.260 173.260 175.621 -2.361 RESID 592 (L): CA 52.846 52.846 53.606 -0.760 RESID 592 (L): CB 45.404 45.404 43.743 1.661 RESID 592 (L): H 7.369 7.369 7.338 0.031 RESID 593 (Q): N 122.109 122.109 120.509 1.600 RESID 593 (Q): HA 4.564 4.564 4.634 -0.070 RESID 593 (Q): C 175.827 175.827 175.483 0.344 RESID 593 (Q): CA 54.303 54.303 55.673 -1.370 RESID 593 (Q): CB 26.882 26.882 27.821 -0.939 RESID 593 (Q): H 8.599 8.599 8.471 0.128 RESID 594 (I): N 118.085 118.085 118.330 -0.245 RESID 594 (I): HA 4.755 4.755 4.566 0.189 RESID 594 (I): C 175.093 175.093 174.506 0.587 RESID 594 (I): CA 58.831 58.831 58.895 -0.064 RESID 594 (I): CB 42.591 42.591 40.633 1.958 RESID 594 (I): H 7.635 7.635 7.949 -0.314 RESID 595 (R): N 123.800 123.800 121.609 2.191 RESID 595 (R): HA 4.038 4.038 4.255 -0.217 RESID 595 (R): C 175.440 175.440 175.439 0.001 RESID 595 (R): CA 56.386 56.386 56.341 0.045 RESID 595 (R): CB 30.516 30.516 30.635 -0.119 RESID 595 (R): H 9.075 9.075 8.280 0.795 RESID 596 (Q): N 124.290 124.290 121.476 2.814 RESID 596 (Q): HA 4.420 4.420 4.329 0.091 RESID 596 (Q): C 174.630 174.630 174.689 -0.059 RESID 596 (Q): CA 52.907 52.907 54.565 -1.658 RESID 596 (Q): CB 30.164 30.164 30.744 -0.580 RESID 596 (Q): H 8.495 8.495 8.336 0.159 RESID 597 (Y): N 121.829 121.829 121.712 0.117 RESID 597 (Y): HA 4.767 4.767 4.204 0.563 RESID 597 (Y): C 175.453 175.453 177.086 -1.633 RESID 597 (Y): CA 57.467 57.467 57.647 -0.180 RESID 597 (Y): CB 38.839 38.839 38.428 0.411 RESID 597 (Y): H 7.966 7.966 8.307 -0.341 RESID 598 (A): N 129.272 129.272 123.368 5.904 RESID 598 (A): HA 4.191 4.191 4.126 0.065 RESID 598 (A): C 177.425 177.425 176.779 0.646 RESID 598 (A): CA 54.040 54.040 53.854 0.186 RESID 598 (A): CB 17.749 17.749 18.395 -0.646 RESID 598 (A): H 9.540 9.540 8.723 0.817 RESID 599 (Y): N 115.845 115.845 112.096 3.749 RESID 599 (Y): HA 4.560 4.560 4.462 0.098 RESID 599 (Y): C 173.276 173.276 177.066 -3.790 RESID 599 (Y): CA 58.172 58.172 58.749 -0.577 RESID 599 (Y): CB 36.432 36.432 37.719 -1.287 RESID 599 (Y): H 8.496 8.496 7.605 0.891 RESID 600 (L): N 120.764 120.764 120.450 0.314 RESID 600 (L): HA 4.260 4.260 4.313 -0.053 RESID 600 (L): C 176.164 176.164 178.022 -1.858 RESID 600 (L): CA 54.303 54.303 55.274 -0.971 RESID 600 (L): CB 41.419 41.419 40.913 0.505 RESID 600 (L): H 7.299 7.299 7.517 -0.218 RESID 601 (S): N 114.419 114.419 112.508 1.911 RESID 601 (S): HA 4.418 4.418 4.320 0.098 RESID 601 (S): C 177.754 177.754 174.243 3.511 RESID 601 (S): CA 58.054 58.054 58.685 -0.631 RESID 601 (S): CB 63.212 63.212 63.227 -0.015 RESID 601 (S): H 7.896 7.896 7.393 0.503 RESID 602 (D): N 122.293 122.293 122.344 -0.051 RESID 602 (D): HA 4.651 4.651 4.487 0.164 RESID 602 (D): C 174.087 174.087 176.087 -2.000 RESID 602 (D): CA 53.845 53.845 55.152 -1.307 RESID 602 (D): CB 40.481 40.481 41.599 -1.118 RESID 602 (D): H 8.257 8.257 7.480 0.777 RESID 603 (R): N 121.398 121.398 125.550 -4.152 RESID 603 (R): HA 4.454 4.454 4.344 0.110 RESID 603 (R): C 176.111 176.111 176.051 0.060 RESID 603 (R): CA 55.241 55.241 56.927 -1.686 RESID 603 (R): CB 30.164 30.164 30.860 -0.696 RESID 603 (R): H 8.234 8.234 8.422 -0.188 N HA C CA CB H RESID 474 (K): 1.050 -0.005 -1.752 -0.416 -0.656 0.170 RESID 475 (R): 0.805 -0.255 1.565 0.138 1.083 0.090 RESID 476 (M): -0.530 -0.150 1.279 -0.182 -2.446 0.403 RESID 477 (K): -1.844 -0.141 0.853 -0.070 0.748 0.060 RESID 478 (V): 4.027 -0.340 1.483 1.434 -2.821 0.429 RESID 479 (K): 2.710 0.144 -0.205 -1.067 0.567 0.119 RESID 480 (H): -2.194 0.243 0.277 -2.023 -0.439 0.493 RESID 481 (D): ----- -0.140 -1.636 -0.648 -0.878 ----- RESID 482 (D): 0.657 0.239 -0.036 -0.333 -0.125 -0.222 RESID 483 (H): 0.793 0.557 2.417 0.001 0.518 0.586 RESID 484 (Y): 1.562 0.027 6.271 -1.184 -0.579 -0.275 RESID 485 (E): -0.486 -0.001 -1.655 -0.637 -0.411 0.161 RESID 486 (L): 0.072 -0.018 0.711 -0.968 0.750 0.039 RESID 487 (I): -2.438 0.604 -1.086 -1.958 -0.709 0.113 RESID 488 (V): 1.167 0.212 1.679 0.104 -0.829 0.734 RESID 489 (D): 1.460 0.017 -0.715 -0.198 -1.023 0.110 RESID 490 (G): -2.578 ----- 1.645 -0.277 ----- -0.000 RESID 491 (R): 0.497 0.137 -1.872 -1.684 0.482 0.214 RESID 492 (V): -0.507 0.314 -1.581 -0.460 0.366 -0.255 RESID 493 (Y): -1.317 0.066 -1.084 2.461 0.225 0.464 RESID 494 (Y): 2.436 -0.512 -1.518 0.218 -1.624 0.089 RESID 495 (I): 2.587 -0.093 -0.632 -1.398 -4.070 -0.064 RESID 496 (C): 0.026 -0.020 -0.833 1.646 1.130 0.360 RESID 497 (I): 3.118 0.034 1.165 -1.155 1.786 -0.047 RESID 498 (V): 1.784 0.177 -1.284 -1.017 0.660 0.719 RESID 499 (C): 5.053 0.285 2.194 0.101 2.263 0.333 RESID 500 (K): -1.128 0.230 0.421 0.346 -1.388 -0.064 RESID 501 (R): 1.685 -0.167 -0.134 2.466 -1.723 0.255 RESID 502 (S): -4.624 0.160 1.211 -1.708 0.513 -0.716 RESID 503 (Y): -0.724 0.409 -2.010 0.003 0.401 0.219 RESID 504 (V): -1.448 0.482 0.809 -1.492 0.879 1.381 RESID 505 (C): -2.080 0.192 1.420 -1.030 6.978 -0.297 RESID 506 (L): 5.196 -0.226 -2.992 -1.530 -1.859 -0.137 RESID 507 (T): -1.329 -0.060 2.334 -1.998 -1.661 -0.088 RESID 508 (S): 0.080 0.113 2.534 -1.790 0.170 -0.199 RESID 509 (L): 3.768 -0.358 -0.814 -0.543 -2.656 -0.283 RESID 510 (R): 1.715 -0.055 -0.394 3.999 0.163 -0.367 RESID 511 (R): 1.989 0.220 0.562 -0.064 -0.234 -0.089 RESID 512 (H): -1.015 0.007 0.737 -1.115 -2.548 0.026 RESID 513 (F): -2.086 -0.327 -0.562 -0.231 0.047 0.147 RESID 514 (N): -4.797 0.655 -0.992 -0.756 1.638 1.000 RESID 515 (I): -4.135 -0.166 0.431 -0.012 -0.321 0.098 RESID 516 (H): -4.347 0.205 -1.245 -3.686 -2.588 -0.316 RESID 517 (S): -1.274 0.018 1.691 -0.612 -0.882 0.061 RESID 518 (W): 2.380 -0.415 -1.324 -0.873 -0.826 1.612 RESID 519 (E): 4.762 -0.071 -1.190 0.697 -0.377 -0.102 RESID 520 (K): -0.977 0.156 3.522 -0.995 0.008 1.121 RESID 521 (K): -3.947 0.158 -0.867 -1.213 1.513 -0.004 RESID 522 (Y): -4.146 0.141 0.965 -0.509 -1.270 -0.892 RESID 523 (P): ----- 0.135 ----- -0.660 -0.163 ----- RESID 524 (C): 1.890 0.197 0.559 1.610 -0.026 0.424 RESID 525 (R): 4.741 0.222 -0.761 -0.239 -2.734 0.462 RESID 526 (Y): 5.608 0.112 1.079 0.028 -0.527 2.573 RESID 527 (C): 7.239 0.221 0.756 2.045 -1.145 0.942 RESID 528 (E): -2.718 0.328 -2.942 0.745 0.684 0.160 RESID 529 (K): 3.102 -0.073 1.949 0.966 0.092 1.291 RESID 530 (V): -4.508 0.085 -0.527 0.083 0.220 -0.085 RESID 531 (F): -3.636 ----- -0.298 0.384 0.730 -0.447 RESID 532 (P): ----- 0.205 ----- -0.627 -1.918 ----- RESID 533 (L): 4.222 -0.074 -1.412 1.895 -0.935 -0.812 RESID 534 (A): 1.729 -0.311 -3.406 0.127 1.159 -0.300 RESID 535 (E): 0.922 0.712 2.198 -0.400 ----- 0.759 RESID 536 (Y): -4.729 0.308 0.352 -2.111 -1.112 -1.517 RESID 537 (R): 0.397 -0.540 1.299 -0.852 -2.587 -0.210 RESID 538 (T): 3.037 -0.144 0.684 -0.944 -1.440 0.395 RESID 539 (K): -2.628 -0.031 -2.846 -1.443 0.112 -0.124 RESID 540 (H): -1.294 0.146 1.874 -1.012 -1.929 -0.592 RESID 541 (E): 2.162 -0.249 -1.169 1.868 -0.100 0.937 RESID 542 (I): 1.328 0.512 2.013 -3.636 -1.468 -0.243 RESID 543 (H): 0.315 -0.038 1.020 0.414 -3.194 0.066 RESID 544 (H): -1.444 -0.046 1.031 -0.663 6.580 -0.339 RESID 545 (T): 1.574 -0.004 1.281 -0.034 -1.027 -0.033 RESID 546 (G): 2.565 ----- 3.426 -0.606 ----- 0.633 RESID 547 (E): 3.766 -0.166 -2.625 -0.115 -1.078 -0.351 RESID 548 (R): 2.383 0.113 -0.911 -1.133 -0.812 0.252 RESID 549 (R): 1.129 -0.306 0.544 0.789 -0.638 0.639 RESID 550 (Y): -4.199 ----- 1.015 0.814 1.281 0.545 RESID 551 (Q): -0.806 0.473 -0.084 -0.809 1.414 0.216 RESID 552 (C): 1.345 -0.234 -0.023 -0.484 1.443 0.268 RESID 553 (L): 4.355 -0.136 -0.652 -0.455 -2.030 -0.078 RESID 554 (A): 1.728 0.183 -0.550 -0.705 -2.224 0.573 RESID 555 (C): 0.606 0.291 3.024 0.425 2.271 0.316 RESID 556 (G): 3.856 ----- 1.544 0.097 ----- -0.473 RESID 557 (K): 1.869 -0.064 -1.352 1.266 0.338 0.483 RESID 558 (S): -0.847 0.661 0.907 -1.407 0.615 -0.332 RESID 559 (F): -4.413 -0.075 -2.363 -0.449 1.603 0.477 RESID 560 (I): -2.603 0.314 1.452 -0.556 0.641 0.556 RESID 561 (N): 1.837 -0.429 0.478 -0.877 -0.632 -0.374 RESID 562 (Y): -2.582 ----- -4.015 -2.378 0.087 -0.894 RESID 563 (Q): 1.048 -0.253 -1.947 1.504 -2.231 0.046 RESID 564 (F): -1.613 0.229 1.795 -1.697 -0.266 -0.221 RESID 565 (M): 0.839 0.872 1.026 -1.100 ----- -0.876 RESID 566 (S): 1.334 -0.046 0.369 -0.630 -0.606 0.776 RESID 567 (S): -2.913 0.190 0.139 -0.531 -1.313 0.183 RESID 568 (H): -1.959 0.022 0.167 -0.260 -2.057 -0.671 RESID 569 (I): 1.278 0.076 -2.413 1.562 -0.536 0.543 RESID 570 (K): -0.992 0.103 -0.264 0.018 0.067 0.264 RESID 571 (S): -2.102 0.056 3.251 -1.407 -0.446 -0.041 RESID 572 (V): -1.352 -0.013 -0.857 -0.458 -0.630 0.639 RESID 573 (H): -2.034 0.350 1.868 -2.142 -2.289 -0.373 RESID 574 (S): -0.755 0.140 0.791 -1.301 -0.470 -0.701 RESID 575 (Q): -0.870 0.114 0.349 -0.853 -0.059 0.212 RESID 576 (D): -2.649 0.049 -2.718 0.018 -0.786 -0.357 RESID 577 (P): ----- -0.057 ----- -0.573 -0.830 ----- RESID 578 (S): 1.680 0.382 0.618 -0.967 0.067 0.022 RESID 579 (G): 0.639 ----- 1.120 -0.077 ----- 1.115 RESID 580 (D): 1.113 -0.111 -2.456 0.211 -0.638 -0.052 RESID 581 (S): -0.262 0.044 1.097 -0.890 -0.792 -0.124 RESID 582 (K): 0.274 0.407 -0.978 -0.933 0.677 0.078 RESID 583 (L): 0.672 -0.012 1.952 0.168 0.554 -0.076 RESID 584 (Y): 0.887 0.110 1.989 -0.675 0.634 0.475 RESID 585 (R): -0.774 -0.420 -2.040 -1.066 -0.886 0.066 RESID 586 (L): 1.627 -0.057 -2.133 -1.939 -1.650 -0.206 RESID 587 (H): 1.881 -0.395 1.986 1.609 -1.534 0.485 RESID 588 (P): ----- -0.126 ----- -0.481 -0.776 ----- RESID 589 (C): 2.501 -0.277 -0.599 0.828 -3.030 0.743 RESID 590 (R): 3.285 0.107 -2.051 -0.725 -0.477 -2.439 RESID 591 (S): 0.739 0.053 3.714 -1.467 -1.844 0.783 RESID 592 (L): 4.593 0.023 -2.361 -0.760 1.661 0.031 RESID 593 (Q): 1.600 -0.070 0.344 -1.370 -0.939 0.128 RESID 594 (I): -0.245 0.189 0.587 -0.064 1.958 -0.314 RESID 595 (R): 2.191 -0.217 0.001 0.045 -0.119 0.795 RESID 596 (Q): 2.814 0.091 -0.059 -1.658 -0.580 0.159 RESID 597 (Y): 0.117 0.563 -1.633 -0.180 0.411 -0.341 RESID 598 (A): 5.904 0.065 0.646 0.186 -0.646 0.817 RESID 599 (Y): 3.749 0.098 -3.790 -0.577 -1.287 0.891 RESID 600 (L): 0.314 -0.053 -1.858 -0.971 0.505 -0.218 RESID 601 (S): 1.911 0.098 3.511 -0.631 -0.015 0.503 RESID 602 (D): -0.051 0.164 -2.000 -1.307 -1.118 0.777 RESID 603 (R): -4.152 0.110 0.060 -1.686 -0.696 -0.188 DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 125 Average Difference: -0.392 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 132 Average Difference: -0.073 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.752 ppm Count: 126 Average Difference: -0.076 +/- 1.757 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 131 Average Difference: 0.419 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.578 ppm Count: 125 Average Difference: 0.367 +/- 1.541 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 125 Average Difference: -0.130 +/- 0.596 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 5.210 -0.395 RESID 473 (N): CA 52.204 52.204 53.561 -1.357 RESID 473 (N): CB 38.371 38.371 39.295 -0.924 RESID 474 (K): N 122.150 122.150 121.065 1.085 RESID 474 (K): HA 4.375 4.375 4.547 -0.172 RESID 474 (K): C 174.965 174.965 174.945 0.020 RESID 474 (K): CA 55.944 55.944 55.537 0.407 RESID 474 (K): CB 32.405 32.405 34.575 -2.170 RESID 474 (K): H 8.586 8.586 8.398 0.188 RESID 475 (R): N 122.278 122.278 122.149 0.129 RESID 475 (R): HA 4.374 4.374 4.642 -0.268 RESID 475 (R): C 176.695 176.695 174.809 1.886 RESID 475 (R): CA 55.944 55.944 56.344 -0.400 RESID 475 (R): CB 30.164 30.164 31.770 -1.606 RESID 475 (R): H 8.662 8.662 8.572 0.090 RESID 476 (M): N 122.046 122.046 124.110 -2.064 RESID 476 (M): HA 4.496 4.496 4.527 -0.031 RESID 476 (M): C 176.359 176.359 174.596 1.763 RESID 476 (M): CA 54.537 54.537 55.007 -0.470 RESID 476 (M): CB 32.509 32.509 33.066 -0.557 RESID 476 (M): H 8.490 8.490 8.571 -0.081 RESID 477 (K): N 123.768 123.768 123.553 0.215 RESID 477 (K): HA 4.384 4.384 4.425 -0.041 RESID 477 (K): C 176.015 176.015 175.354 0.661 RESID 477 (K): CA 55.834 55.834 56.468 -0.634 RESID 477 (K): CB 32.107 32.107 32.807 -0.700 RESID 477 (K): H 8.472 8.472 8.144 0.328 RESID 478 (V): N 122.460 122.460 123.234 -0.774 RESID 478 (V): HA 4.054 4.054 4.265 -0.211 RESID 478 (V): C 176.320 176.320 174.860 1.460 RESID 478 (V): CA 61.337 61.337 61.282 0.055 RESID 478 (V): CB 32.275 32.275 34.562 -2.287 RESID 478 (V): H 8.230 8.230 8.150 0.080 RESID 479 (K): N 126.119 126.119 124.622 1.497 RESID 479 (K): HA 4.365 4.365 4.548 -0.183 RESID 479 (K): C 175.605 175.605 175.575 0.030 RESID 479 (K): CA 55.006 55.006 55.548 -0.542 RESID 479 (K): CB 32.098 32.098 33.221 -1.123 RESID 479 (K): H 8.453 8.453 8.287 0.166 RESID 480 (H): N 121.065 121.065 119.056 2.009 RESID 480 (H): HA 4.713 4.713 4.702 0.011 RESID 480 (H): C 175.937 175.937 175.006 0.931 RESID 480 (H): CA 54.537 54.537 54.965 -0.428 RESID 480 (H): CB 30.047 30.047 32.148 -2.100 RESID 480 (H): H 8.559 8.559 8.679 -0.120 RESID 481 (D): HA 4.392 4.392 4.433 -0.041 RESID 481 (D): C 174.413 174.413 175.833 -1.420 RESID 481 (D): CA 52.907 52.907 53.592 -0.685 RESID 481 (D): CB 39.543 39.543 38.584 0.959 RESID 482 (D): N 118.362 118.362 117.716 0.646 RESID 482 (D): HA 4.710 4.710 4.410 0.300 RESID 482 (D): C 175.104 175.104 175.302 -0.198 RESID 482 (D): CA 53.376 53.376 54.136 -0.760 RESID 482 (D): CB 39.308 39.308 40.497 -1.189 RESID 482 (D): H 8.216 8.216 7.944 0.272 RESID 483 (H): N 113.578 113.578 112.981 0.597 RESID 483 (H): HA 5.886 5.886 5.247 0.639 RESID 483 (H): C 175.274 175.274 172.763 2.511 RESID 483 (H): CA 55.241 55.241 55.243 -0.002 RESID 483 (H): CB 32.040 32.040 31.371 0.669 RESID 483 (H): H 7.692 7.692 7.040 0.652 RESID 484 (Y): N 116.271 116.271 114.729 1.542 RESID 484 (Y): HA 5.003 5.003 4.921 0.082 RESID 484 (Y): C 180.038 180.038 173.850 6.188 RESID 484 (Y): CA 55.241 55.241 55.784 -0.543 RESID 484 (Y): CB 39.777 39.777 40.644 -0.867 RESID 484 (Y): H 8.493 8.493 8.773 -0.280 RESID 485 (E): N 120.840 120.840 121.341 -0.501 RESID 485 (E): HA 5.301 5.301 5.359 -0.058 RESID 485 (E): C 174.101 174.101 175.796 -1.695 RESID 485 (E): CA 54.772 54.772 55.550 -0.778 RESID 485 (E): CB 31.337 31.337 31.650 -0.313 RESID 485 (E): H 8.873 8.873 8.746 0.127 RESID 486 (L): N 125.807 125.807 125.628 0.179 RESID 486 (L): HA 4.762 4.762 4.815 -0.053 RESID 486 (L): C 175.613 175.613 174.986 0.627 RESID 486 (L): CA 53.645 53.645 54.528 -0.883 RESID 486 (L): CB 45.873 45.873 45.297 0.576 RESID 486 (L): H 8.957 8.957 8.967 -0.010 RESID 487 (I): N 125.332 125.332 127.738 -2.406 RESID 487 (I): HA 5.007 5.007 4.451 0.556 RESID 487 (I): C 174.543 174.543 175.594 -1.051 RESID 487 (I): CA 59.695 59.695 61.408 -1.713 RESID 487 (I): CB 37.433 37.433 38.172 -0.740 RESID 487 (I): H 8.549 8.549 8.451 0.098 RESID 488 (V): N 129.307 129.307 127.946 1.361 RESID 488 (V): HA 4.304 4.304 4.148 0.156 RESID 488 (V): C 176.678 176.678 175.240 1.438 RESID 488 (V): CA 60.868 60.868 60.810 0.058 RESID 488 (V): CB 33.681 33.681 34.776 -1.095 RESID 488 (V): H 9.456 9.456 8.593 0.863 RESID 489 (D): N 128.884 128.884 127.248 1.636 RESID 489 (D): HA 4.301 4.301 4.250 0.051 RESID 489 (D): C 176.084 176.084 177.059 -0.975 RESID 489 (D): CA 54.537 54.537 54.732 -0.195 RESID 489 (D): CB 39.074 39.074 40.451 -1.377 RESID 489 (D): H 9.144 9.144 9.093 0.051 RESID 490 (G): N 102.410 102.410 102.297 0.113 RESID 490 (G): C 175.998 175.998 173.948 2.050 RESID 490 (G): CA 44.818 44.818 45.453 -0.635 RESID 490 (G): H 8.210 8.210 8.329 -0.119 RESID 491 (R): N 122.605 122.605 120.330 2.275 RESID 491 (R): HA 4.597 4.597 4.619 -0.022 RESID 491 (R): C 173.256 173.256 175.185 -1.929 RESID 491 (R): CA 53.610 53.610 54.223 -0.613 RESID 491 (R): CB 32.040 32.040 32.068 -0.028 RESID 491 (R): H 7.938 7.938 7.825 0.113 RESID 492 (V): N 123.769 123.769 124.279 -0.510 RESID 492 (V): HA 4.128 4.128 3.731 0.397 RESID 492 (V): C 173.470 173.470 175.097 -1.627 RESID 492 (V): CA 62.210 62.210 62.683 -0.473 RESID 492 (V): CB 32.040 32.040 31.912 0.128 RESID 492 (V): H 8.157 8.157 8.548 -0.391 RESID 493 (Y): N 124.842 124.842 126.284 -1.442 RESID 493 (Y): HA 4.632 4.632 4.772 -0.140 RESID 493 (Y): C 174.288 174.288 175.161 -0.873 RESID 493 (Y): CA 56.308 56.308 53.702 2.606 RESID 493 (Y): CB 40.481 40.481 40.371 0.110 RESID 493 (Y): H 8.981 8.981 8.492 0.489 RESID 494 (Y): N 120.511 120.511 118.640 1.871 RESID 494 (Y): HA 4.763 4.763 5.243 -0.480 RESID 494 (Y): C 173.811 173.811 175.342 -1.531 RESID 494 (Y): CA 56.764 56.764 56.550 0.214 RESID 494 (Y): CB 38.722 38.722 40.252 -1.530 RESID 494 (Y): H 9.235 9.235 9.166 0.069 RESID 495 (I): N 124.930 124.930 122.225 2.705 RESID 495 (I): HA 4.780 4.780 4.953 -0.173 RESID 495 (I): C 174.764 174.764 175.363 -0.599 RESID 495 (I): CA 57.714 57.714 59.061 -1.347 RESID 495 (I): CB 36.729 36.729 40.992 -4.263 RESID 495 (I): H 9.136 9.136 9.247 -0.111 RESID 496 (C): N 127.535 127.535 127.469 0.066 RESID 496 (C): HA 4.745 4.745 4.722 0.023 RESID 496 (C): C 176.128 176.128 176.908 -0.780 RESID 496 (C): CA 60.574 60.574 59.025 1.549 RESID 496 (C): CB 29.227 29.227 28.047 1.181 RESID 496 (C): H 9.016 9.016 8.565 0.451 RESID 497 (I): N 129.645 129.645 126.493 3.152 RESID 497 (I): HA 4.176 4.176 4.188 -0.012 RESID 497 (I): C 177.925 177.925 176.727 1.198 RESID 497 (I): CA 63.447 63.447 64.606 -1.159 RESID 497 (I): CB 39.543 39.543 37.763 1.780 RESID 497 (I): H 8.295 8.295 8.395 -0.099 RESID 498 (V): N 123.791 123.791 122.054 1.737 RESID 498 (V): HA 3.939 3.939 3.769 0.170 RESID 498 (V): C 176.127 176.127 177.403 -1.276 RESID 498 (V): CA 64.619 64.619 65.628 -1.009 RESID 498 (V): CB 32.275 32.275 31.615 0.660 RESID 498 (V): H 8.993 8.993 8.304 0.689 RESID 499 (C): N 117.267 117.267 112.222 5.045 RESID 499 (C): HA 5.157 5.157 4.884 0.273 RESID 499 (C): C 177.106 177.106 174.959 2.147 RESID 499 (C): CA 57.820 57.820 57.729 0.091 RESID 499 (C): CB 31.571 31.571 29.397 2.174 RESID 499 (C): H 8.307 8.307 7.994 0.313 RESID 500 (K): N 117.950 117.950 118.839 -0.889 RESID 500 (K): HA 4.306 4.306 4.078 0.228 RESID 500 (K): C 175.869 175.869 175.557 0.312 RESID 500 (K): CA 57.585 57.585 57.282 0.303 RESID 500 (K): CB 28.289 28.289 29.710 -1.421 RESID 500 (K): H 8.169 8.169 8.253 -0.084 RESID 501 (R): N 121.270 121.270 119.740 1.530 RESID 501 (R): HA 4.090 4.090 4.178 -0.088 RESID 501 (R): C 175.587 175.587 175.749 -0.162 RESID 501 (R): CA 58.289 58.289 56.082 2.207 RESID 501 (R): CB 29.694 29.694 31.140 -1.446 RESID 501 (R): H 8.071 8.071 7.696 0.375 RESID 502 (S): N 112.997 112.997 117.480 -4.483 RESID 502 (S): HA 5.003 5.003 4.762 0.241 RESID 502 (S): C 174.417 174.417 173.262 1.155 RESID 502 (S): CA 55.475 55.475 57.218 -1.743 RESID 502 (S): CB 65.088 65.088 64.470 0.618 RESID 502 (S): H 7.553 7.553 8.195 -0.642 RESID 503 (Y): N 121.115 121.115 122.470 -1.355 RESID 503 (Y): HA 4.996 4.996 4.621 0.375 RESID 503 (Y): C 173.707 173.707 175.474 -1.767 RESID 503 (Y): CA 57.585 57.585 57.762 -0.177 RESID 503 (Y): CB 42.244 42.244 41.737 0.507 RESID 503 (Y): H 8.958 8.958 8.793 0.165 RESID 504 (V): N 119.390 119.390 122.557 -3.167 RESID 504 (V): HA 4.376 4.376 4.001 0.375 RESID 504 (V): C 176.390 176.390 176.061 0.329 RESID 504 (V): CA 62.275 62.275 64.091 -1.816 RESID 504 (V): CB 33.025 33.025 32.163 0.862 RESID 504 (V): H 9.988 9.988 8.741 1.247 RESID 505 (C): N 113.800 113.800 115.159 -1.359 RESID 505 (C): HA 4.998 4.998 4.812 0.186 RESID 505 (C): C 176.603 176.603 175.119 1.484 RESID 505 (C): CA 56.647 56.647 57.779 -1.132 RESID 505 (C): CB 38.406 38.406 31.191 7.215 RESID 505 (C): H 7.518 7.518 7.664 -0.146 RESID 506 (L): N 129.535 129.535 122.795 6.740 RESID 506 (L): HA 3.325 3.325 3.819 -0.494 RESID 506 (L): C 174.727 174.727 177.781 -3.054 RESID 506 (L): CA 56.647 56.647 57.587 -0.940 RESID 506 (L): CB 39.308 39.308 41.316 -2.008 RESID 506 (L): H 8.602 8.602 8.494 0.108 RESID 507 (T): N 108.833 108.833 111.788 -2.955 RESID 507 (T): HA 3.820 3.820 3.958 -0.138 RESID 507 (T): C 178.905 178.905 176.097 2.808 RESID 507 (T): CA 64.150 64.150 65.715 -1.565 RESID 507 (T): CB 66.260 66.260 67.813 -1.553 RESID 507 (T): H 8.087 8.087 8.050 0.037 RESID 508 (S): N 119.009 119.009 116.960 2.049 RESID 508 (S): HA 4.123 4.123 4.098 0.026 RESID 508 (S): C 178.467 178.467 176.012 2.455 RESID 508 (S): CA 59.461 59.461 60.823 -1.362 RESID 508 (S): CB 62.978 62.978 62.653 0.326 RESID 508 (S): H 7.230 7.230 8.222 -0.992 RESID 509 (L): N 127.365 127.365 124.017 3.348 RESID 509 (L): HA 3.216 3.216 3.345 -0.129 RESID 509 (L): C 176.740 176.740 177.737 -0.997 RESID 509 (L): CA 57.351 57.351 57.617 -0.266 RESID 509 (L): CB 39.074 39.074 41.732 -2.658 RESID 509 (L): H 7.114 7.114 6.992 0.122 RESID 510 (R): N 119.955 119.955 118.730 1.225 RESID 510 (R): HA 3.843 3.843 3.931 -0.088 RESID 510 (R): C 178.472 178.472 178.693 -0.221 RESID 510 (R): CA 61.766 61.766 57.915 3.851 RESID 510 (R): CB 28.992 28.992 28.735 0.257 RESID 510 (R): H 8.100 8.100 8.448 -0.348 RESID 511 (R): N 120.947 120.947 118.943 2.004 RESID 511 (R): HA 4.078 4.078 3.884 0.194 RESID 511 (R): C 178.262 178.262 177.831 0.431 RESID 511 (R): CA 59.054 59.054 59.196 -0.142 RESID 511 (R): CB 29.695 29.695 29.977 -0.282 RESID 511 (R): H 7.802 7.802 7.789 0.013 RESID 512 (H): N 116.820 116.820 117.539 -0.719 RESID 512 (H): HA 4.219 4.219 4.268 -0.049 RESID 512 (H): C 178.069 178.069 177.509 0.560 RESID 512 (H): CA 57.507 57.507 58.797 -1.290 RESID 512 (H): CB 27.390 27.390 29.948 -2.558 RESID 512 (H): H 7.809 7.809 7.694 0.115 RESID 513 (F): N 118.415 118.415 121.050 -2.635 RESID 513 (F): HA 3.620 3.620 3.969 -0.349 RESID 513 (F): C 176.026 176.026 176.643 -0.617 RESID 513 (F): CA 61.102 61.102 61.386 -0.284 RESID 513 (F): CB 38.996 38.996 38.922 0.074 RESID 513 (F): H 8.898 8.898 8.837 0.061 RESID 514 (N): N 114.080 114.080 118.691 -4.611 RESID 514 (N): HA 4.988 4.988 4.299 0.689 RESID 514 (N): C 176.236 176.236 177.303 -1.067 RESID 514 (N): CA 55.006 55.006 55.749 -0.743 RESID 514 (N): CB 40.129 40.129 38.550 1.579 RESID 514 (N): H 8.678 8.678 7.678 1.000 RESID 515 (I): N 114.035 114.035 118.256 -4.221 RESID 515 (I): HA 2.997 2.997 3.164 -0.167 RESID 515 (I): C 176.292 176.292 175.948 0.344 RESID 515 (I): CA 63.447 63.447 63.585 -0.138 RESID 515 (I): CB 37.198 37.198 37.498 -0.299 RESID 515 (I): H 7.919 7.919 7.818 0.101 RESID 516 (H): N 113.136 113.136 117.392 -4.256 RESID 516 (H): HA 4.767 4.767 4.551 0.216 RESID 516 (H): C 175.870 175.870 177.259 -1.389 RESID 516 (H): CA 54.542 54.542 58.218 -3.676 RESID 516 (H): CB 27.585 27.585 30.169 -2.584 RESID 516 (H): H 7.170 7.170 7.475 -0.305 RESID 517 (S): N 112.852 112.852 114.301 -1.449 RESID 517 (S): HA 4.359 4.359 4.302 0.057 RESID 517 (S): C 177.067 177.067 175.724 1.343 RESID 517 (S): CA 58.758 58.758 60.580 -1.822 RESID 517 (S): CB 63.447 63.447 63.937 -0.490 RESID 517 (S): H 7.886 7.886 7.696 0.190 RESID 518 (W): N 122.824 122.824 118.648 4.176 RESID 518 (W): HA 4.005 4.005 4.403 -0.398 RESID 518 (W): C 175.133 175.133 175.743 -0.610 RESID 518 (W): CA 57.820 57.820 58.562 -0.743 RESID 518 (W): CB 25.710 25.710 26.846 -1.136 RESID 518 (W): H 9.274 9.274 7.719 1.555 RESID 519 (E): N 119.673 119.673 117.364 2.309 RESID 519 (E): HA 4.042 4.042 4.159 -0.117 RESID 519 (E): C 175.353 175.353 176.627 -1.274 RESID 519 (E): CA 58.758 58.758 58.229 0.529 RESID 519 (E): CB 29.695 29.695 30.509 -0.813 RESID 519 (E): H 7.828 7.828 7.766 0.062 RESID 520 (K): N 118.358 118.358 119.000 -0.642 RESID 520 (K): HA 4.544 4.544 4.416 0.128 RESID 520 (K): C 178.036 178.036 174.902 3.134 RESID 520 (K): CA 53.845 53.845 55.013 -1.168 RESID 520 (K): CB 34.385 34.385 34.029 0.356 RESID 520 (K): H 9.085 9.085 8.130 0.955 RESID 521 (K): N 118.859 118.859 122.617 -3.758 RESID 521 (K): HA 4.658 4.658 4.490 0.168 RESID 521 (K): C 175.168 175.168 176.069 -0.901 RESID 521 (K): CA 54.537 54.537 55.652 -1.115 RESID 521 (K): CB 35.323 35.323 33.953 1.370 RESID 521 (K): H 8.238 8.238 8.267 -0.029 RESID 522 (Y): N 117.305 117.305 121.303 -3.998 RESID 522 (Y): HA 5.028 5.028 4.903 0.125 RESID 522 (Y): C 175.016 175.016 174.068 0.948 RESID 522 (Y): CA 54.537 54.537 55.128 -0.591 RESID 522 (Y): CB 37.198 37.198 38.369 -1.171 RESID 522 (Y): H 7.788 7.788 8.670 -0.882 RESID 523 (P): HA 5.026 5.026 4.794 0.232 RESID 523 (P): CA 61.806 61.806 62.256 -0.450 RESID 523 (P): CB 31.839 31.839 32.115 -0.276 RESID 524 (C): N 126.569 126.569 124.277 2.292 RESID 524 (C): HA 4.739 4.739 4.735 0.004 RESID 524 (C): C 176.841 176.841 176.038 0.803 RESID 524 (C): CA 60.290 60.290 58.691 1.599 RESID 524 (C): CB 29.344 29.344 29.580 -0.236 RESID 524 (C): H 9.210 9.210 8.771 0.439 RESID 525 (R): N 130.294 130.294 125.308 4.986 RESID 525 (R): HA 4.285 4.285 4.142 0.143 RESID 525 (R): C 176.390 176.390 177.491 -1.101 RESID 525 (R): CA 58.043 58.043 57.402 0.641 RESID 525 (R): CB 27.576 27.576 29.832 -2.256 RESID 525 (R): H 9.724 9.724 9.280 0.444 RESID 526 (Y): N 122.622 122.622 116.018 6.604 RESID 526 (Y): HA 4.517 4.517 4.348 0.169 RESID 526 (Y): C 176.659 176.659 176.009 0.650 RESID 526 (Y): CA 58.054 58.054 58.075 -0.021 RESID 526 (Y): CB 37.628 37.628 38.123 -0.495 RESID 526 (Y): H 10.439 10.439 8.224 2.215 RESID 527 (C): N 122.873 122.873 115.618 7.255 RESID 527 (C): HA 5.153 5.153 4.911 0.242 RESID 527 (C): C 175.243 175.243 174.333 0.910 RESID 527 (C): CA 58.148 58.148 56.230 1.918 RESID 527 (C): CB 30.164 30.164 31.092 -0.928 RESID 527 (C): H 8.462 8.462 7.623 0.839 RESID 528 (E): N 115.906 115.906 118.688 -2.782 RESID 528 (E): HA 4.453 4.453 4.181 0.272 RESID 528 (E): C 173.484 173.484 176.598 -3.114 RESID 528 (E): CA 57.390 57.390 56.748 0.642 RESID 528 (E): CB 29.608 29.608 29.148 0.460 RESID 528 (E): H 8.704 8.704 8.577 0.127 RESID 529 (K): N 125.068 125.068 121.708 3.360 RESID 529 (K): HA 4.041 4.041 4.217 -0.176 RESID 529 (K): C 176.881 176.881 174.830 2.051 RESID 529 (K): CA 57.585 57.585 56.932 0.652 RESID 529 (K): CB 33.212 33.212 33.290 -0.078 RESID 529 (K): H 8.696 8.696 7.600 1.096 RESID 530 (V): N 119.525 119.525 122.522 -2.997 RESID 530 (V): HA 4.541 4.541 4.465 0.076 RESID 530 (V): C 175.118 175.118 175.483 -0.365 RESID 530 (V): CA 60.633 60.633 61.067 -0.434 RESID 530 (V): CB 34.150 34.150 33.927 0.223 RESID 530 (V): H 8.054 8.054 8.174 -0.120 RESID 531 (F): N 122.568 122.568 125.728 -3.160 RESID 531 (F): C 174.185 174.185 174.516 -0.331 RESID 531 (F): CA 55.586 55.586 55.115 0.471 RESID 531 (F): CB 41.184 41.184 40.907 0.277 RESID 531 (F): H 8.167 8.167 8.800 -0.633 RESID 532 (P): HA 4.359 4.359 4.076 0.283 RESID 532 (P): CA 62.216 62.216 62.896 -0.680 RESID 532 (P): CB 29.930 29.930 31.839 -1.909 RESID 533 (L): N 122.335 122.335 117.836 4.499 RESID 533 (L): HA 4.086 4.086 4.192 -0.106 RESID 533 (L): C 175.091 175.091 176.614 -1.523 RESID 533 (L): CA 55.006 55.006 53.062 1.944 RESID 533 (L): CB 43.529 43.529 44.532 -1.003 RESID 533 (L): H 6.587 6.587 7.425 -0.838 RESID 534 (A): N 126.722 126.722 126.011 0.711 RESID 534 (A): HA 2.993 2.993 3.223 -0.230 RESID 534 (A): C 175.439 175.439 179.107 -3.668 RESID 534 (A): CA 54.537 54.537 54.948 -0.411 RESID 534 (A): CB 18.452 18.452 17.447 1.006 RESID 534 (A): H 7.698 7.698 8.051 -0.353 RESID 535 (E): N 119.354 119.354 118.895 0.459 RESID 535 (E): HA 4.675 4.675 4.032 0.643 RESID 535 (E): C 180.126 180.126 178.741 1.385 RESID 535 (E): CA 58.526 58.526 59.638 -1.112 RESID 535 (E): H 9.535 9.535 8.624 0.911 RESID 536 (Y): N 114.592 114.592 118.072 -3.480 RESID 536 (Y): HA 4.368 4.368 4.136 0.232 RESID 536 (Y): C 178.004 178.004 177.689 0.315 RESID 536 (Y): CA 56.179 56.179 58.337 -2.158 RESID 536 (Y): CB 35.556 35.556 37.162 -1.606 RESID 536 (Y): H 6.552 6.552 7.937 -1.385 RESID 537 (R): N 119.820 119.820 120.434 -0.614 RESID 537 (R): HA 3.209 3.209 3.598 -0.389 RESID 537 (R): C 179.469 179.469 178.314 1.155 RESID 537 (R): CA 59.131 59.131 59.620 -0.489 RESID 537 (R): CB 27.179 27.179 30.091 -2.912 RESID 537 (R): H 7.016 7.016 7.600 -0.584 RESID 538 (T): N 120.080 120.080 117.045 3.035 RESID 538 (T): HA 3.939 3.939 3.989 -0.050 RESID 538 (T): C 177.538 177.538 177.068 0.470 RESID 538 (T): CA 66.026 66.026 66.851 -0.825 RESID 538 (T): CB 66.964 66.964 68.317 -1.353 RESID 538 (T): H 8.410 8.410 8.348 0.062 RESID 539 (K): N 117.252 117.252 119.571 -2.319 RESID 539 (K): HA 4.054 4.054 4.100 -0.046 RESID 539 (K): C 176.139 176.139 179.166 -3.027 RESID 539 (K): CA 57.116 57.116 58.609 -1.493 RESID 539 (K): CB 31.859 31.859 31.813 0.046 RESID 539 (K): H 8.012 8.012 8.404 -0.392 RESID 540 (H): N 118.983 118.983 119.669 -0.686 RESID 540 (H): HA 4.548 4.548 4.307 0.241 RESID 540 (H): C 179.568 179.568 177.361 2.207 RESID 540 (H): CA 58.758 58.758 59.693 -0.935 RESID 540 (H): CB 28.260 28.260 29.850 -1.590 RESID 540 (H): H 7.536 7.536 7.814 -0.278 RESID 541 (E): N 122.073 122.073 119.595 2.478 RESID 541 (E): HA 4.215 4.215 4.287 -0.072 RESID 541 (E): C 177.829 177.829 179.144 -1.315 RESID 541 (E): CA 61.181 61.181 58.753 2.428 RESID 541 (E): CB 29.712 29.712 29.052 0.660 RESID 541 (E): H 9.540 9.540 8.654 0.886 RESID 542 (I): N 121.307 121.307 119.703 1.604 RESID 542 (I): HA 4.335 4.335 3.806 0.529 RESID 542 (I): C 179.666 179.666 177.752 1.914 RESID 542 (I): CA 61.806 61.806 65.274 -3.468 RESID 542 (I): CB 36.729 36.729 37.928 -1.199 RESID 542 (I): H 8.275 8.275 8.399 -0.124 RESID 543 (H): N 118.514 118.514 117.980 0.534 RESID 543 (H): HA 4.257 4.257 4.288 -0.031 RESID 543 (H): C 178.283 178.283 176.662 1.621 RESID 543 (H): CA 58.758 58.758 59.306 -0.548 RESID 543 (H): CB 26.882 26.882 29.383 -2.501 RESID 543 (H): H 7.744 7.744 7.575 0.169 RESID 544 (H): N 115.805 115.805 115.976 -0.171 RESID 544 (H): HA 4.317 4.317 4.448 -0.131 RESID 544 (H): C 178.058 178.058 176.765 1.293 RESID 544 (H): CA 58.054 58.054 58.206 -0.152 RESID 544 (H): CB 36.882 36.882 30.550 6.332 RESID 544 (H): H 7.537 7.537 7.479 0.058 RESID 545 (T): N 109.469 109.469 110.002 -0.533 RESID 545 (T): HA 4.184 4.184 4.082 0.102 RESID 545 (T): C 177.277 177.277 176.071 1.206 RESID 545 (T): CA 62.509 62.509 63.514 -1.004 RESID 545 (T): CB 68.839 68.839 69.937 -1.098 RESID 545 (T): H 7.991 7.991 7.873 0.118 RESID 546 (G): N 113.407 113.407 110.794 2.613 RESID 546 (G): C 177.501 177.501 173.894 3.607 RESID 546 (G): CA 44.935 44.935 44.896 0.039 RESID 546 (G): H 8.530 8.530 8.261 0.269 RESID 547 (E): N 123.901 123.901 120.855 3.046 RESID 547 (E): HA 3.913 3.913 4.079 -0.166 RESID 547 (E): C 173.687 173.687 176.145 -2.458 RESID 547 (E): CA 56.413 56.413 56.461 -0.048 RESID 547 (E): CB 29.123 29.123 30.348 -1.225 RESID 547 (E): H 7.301 7.301 7.536 -0.235 RESID 548 (R): N 128.505 128.505 127.913 0.592 RESID 548 (R): HA 4.444 4.444 4.490 -0.046 RESID 548 (R): C 175.180 175.180 176.528 -1.348 RESID 548 (R): CA 55.059 55.059 55.612 -0.553 RESID 548 (R): CB 29.227 29.227 28.307 0.920 RESID 548 (R): H 8.752 8.752 8.620 0.132 RESID 549 (R): N 121.815 121.815 119.801 2.014 RESID 549 (R): HA 4.205 4.205 4.316 -0.111 RESID 549 (R): C 175.850 175.850 176.087 -0.237 RESID 549 (R): CA 57.350 57.350 57.580 -0.230 RESID 549 (R): CB 32.980 32.980 30.905 2.075 RESID 549 (R): H 9.440 9.440 7.830 1.610 RESID 550 (Y): N 116.087 116.087 120.766 -4.679 RESID 550 (Y): C 176.129 176.129 174.279 1.850 RESID 550 (Y): CA 58.169 58.169 57.540 0.629 RESID 550 (Y): CB 38.994 38.994 38.273 0.721 RESID 550 (Y): H 8.287 8.287 7.823 0.464 RESID 551 (Q): N 125.096 125.096 125.057 0.039 RESID 551 (Q): HA 5.275 5.275 4.919 0.356 RESID 551 (Q): C 175.080 175.080 174.607 0.473 RESID 551 (Q): CA 53.610 53.610 54.205 -0.595 RESID 551 (Q): CB 31.152 31.152 32.287 -1.135 RESID 551 (Q): H 9.656 9.656 9.211 0.445 RESID 552 (C): N 128.697 128.697 125.992 2.705 RESID 552 (C): HA 4.584 4.584 4.837 -0.253 RESID 552 (C): C 175.231 175.231 175.337 -0.106 RESID 552 (C): CA 59.461 59.461 59.866 -0.405 RESID 552 (C): CB 29.695 29.695 28.412 1.284 RESID 552 (C): H 9.427 9.427 9.195 0.232 RESID 553 (L): N 130.168 130.168 125.788 4.380 RESID 553 (L): HA 4.396 4.396 4.494 -0.098 RESID 553 (L): C 177.402 177.402 177.955 -0.553 RESID 553 (L): CA 55.710 55.710 56.098 -0.388 RESID 553 (L): CB 40.246 40.246 42.187 -1.941 RESID 553 (L): H 8.632 8.632 9.072 -0.440 RESID 554 (A): N 125.048 125.048 123.267 1.781 RESID 554 (A): HA 4.295 4.295 4.111 0.184 RESID 554 (A): C 177.657 177.657 178.122 -0.465 RESID 554 (A): CA 53.610 53.610 54.312 -0.702 RESID 554 (A): CB 16.577 16.577 18.789 -2.212 RESID 554 (A): H 8.847 8.847 8.201 0.646 RESID 555 (C): N 113.388 113.388 112.528 0.860 RESID 555 (C): HA 5.299 5.299 4.991 0.308 RESID 555 (C): C 178.854 178.854 175.861 2.993 RESID 555 (C): CA 57.820 57.820 57.229 0.591 RESID 555 (C): CB 31.665 31.665 29.487 2.178 RESID 555 (C): H 8.146 8.146 7.824 0.322 RESID 556 (G): N 114.264 114.264 109.808 4.456 RESID 556 (G): C 176.084 176.084 174.665 1.419 RESID 556 (G): CA 45.639 45.639 45.551 0.088 RESID 556 (G): H 8.104 8.104 8.507 -0.403 RESID 557 (K): N 123.318 123.318 121.385 1.933 RESID 557 (K): HA 4.110 4.110 4.134 -0.024 RESID 557 (K): C 174.300 174.300 175.614 -1.314 RESID 557 (K): CA 57.585 57.585 56.712 0.873 RESID 557 (K): CB 33.447 33.447 33.059 0.388 RESID 557 (K): H 8.043 8.043 7.593 0.450 RESID 558 (S): N 115.947 115.947 116.059 -0.112 RESID 558 (S): HA 5.661 5.661 5.337 0.324 RESID 558 (S): C 174.321 174.321 173.237 1.084 RESID 558 (S): CA 56.179 56.179 56.974 -0.795 RESID 558 (S): CB 65.088 65.088 65.847 -0.759 RESID 558 (S): H 7.864 7.864 8.088 -0.224 RESID 559 (F): N 117.815 117.815 119.312 -1.497 RESID 559 (F): HA 4.781 4.781 4.773 0.008 RESID 559 (F): C 173.632 173.632 175.417 -1.785 RESID 559 (F): CA 56.687 56.687 57.135 -0.448 RESID 559 (F): CB 44.232 44.232 42.064 2.168 RESID 559 (F): H 9.488 9.488 9.104 0.384 RESID 560 (I): N 118.092 118.092 119.387 -1.295 RESID 560 (I): HA 4.470 4.470 4.331 0.139 RESID 560 (I): C 175.986 175.986 175.087 0.899 RESID 560 (I): CA 62.040 62.040 62.551 -0.511 RESID 560 (I): CB 39.308 39.308 38.387 0.921 RESID 560 (I): H 9.306 9.306 8.536 0.770 RESID 561 (N): N 114.751 114.751 114.139 0.612 RESID 561 (N): HA 4.683 4.683 5.056 -0.373 RESID 561 (N): C 175.350 175.350 174.070 1.280 RESID 561 (N): CA 50.797 50.797 52.102 -1.305 RESID 561 (N): CB 39.777 39.777 39.369 0.408 RESID 561 (N): H 7.387 7.387 7.709 -0.322 RESID 562 (Y): N 118.833 118.833 121.073 -2.240 RESID 562 (Y): C 172.730 172.730 176.715 -3.985 RESID 562 (Y): CA 59.907 59.907 61.706 -1.798 RESID 562 (Y): CB 38.480 38.480 38.364 0.116 RESID 562 (Y): H 8.243 8.243 8.610 -0.367 RESID 563 (Q): N 119.525 119.525 118.544 0.981 RESID 563 (Q): HA 3.720 3.720 3.953 -0.233 RESID 563 (Q): C 176.326 176.326 178.243 -1.917 RESID 563 (Q): CA 61.102 61.102 59.684 1.418 RESID 563 (Q): CB 25.450 25.450 27.761 -2.311 RESID 563 (Q): H 8.524 8.524 8.354 0.170 RESID 564 (F): N 118.625 118.625 119.749 -1.124 RESID 564 (F): HA 4.427 4.427 4.112 0.315 RESID 564 (F): C 179.429 179.429 177.647 1.782 RESID 564 (F): CA 59.461 59.461 61.024 -1.563 RESID 564 (F): CB 38.488 38.488 38.596 -0.108 RESID 564 (F): H 8.904 8.904 9.002 -0.098 RESID 565 (M): N 120.996 120.996 120.257 0.739 RESID 565 (M): HA 3.720 3.720 3.021 0.699 RESID 565 (M): C 178.642 178.642 177.611 1.031 RESID 565 (M): CA 58.037 58.037 59.337 -1.300 RESID 565 (M): H 7.153 7.153 7.812 -0.659 RESID 566 (S): N 115.706 115.706 114.460 1.246 RESID 566 (S): HA 3.720 3.720 3.758 -0.038 RESID 566 (S): C 176.710 176.710 176.356 0.354 RESID 566 (S): CA 60.633 60.633 61.283 -0.650 RESID 566 (S): CB 62.040 62.040 62.770 -0.730 RESID 566 (S): H 8.918 8.918 8.103 0.815 RESID 567 (S): N 114.335 114.335 117.264 -2.929 RESID 567 (S): HA 4.212 4.212 3.996 0.216 RESID 567 (S): C 176.849 176.849 176.220 0.629 RESID 567 (S): CA 60.868 60.868 61.435 -0.567 RESID 567 (S): CB 61.806 61.806 63.114 -1.308 RESID 567 (S): H 7.933 7.933 7.846 0.087 RESID 568 (H): N 120.659 120.659 121.716 -1.057 RESID 568 (H): HA 4.327 4.327 4.213 0.114 RESID 568 (H): C 177.652 177.652 177.224 0.428 RESID 568 (H): CA 58.992 58.992 59.436 -0.444 RESID 568 (H): CB 27.234 27.234 29.275 -2.041 RESID 568 (H): H 7.594 7.594 7.980 -0.386 RESID 569 (I): N 120.858 120.858 120.107 0.751 RESID 569 (I): HA 3.562 3.562 3.512 0.050 RESID 569 (I): C 175.925 175.925 178.366 -2.441 RESID 569 (I): CA 66.729 66.729 65.262 1.467 RESID 569 (I): CB 37.198 37.198 37.780 -0.582 RESID 569 (I): H 8.640 8.640 8.101 0.539 RESID 570 (K): N 118.876 118.876 120.334 -1.458 RESID 570 (K): HA 4.329 4.329 4.167 0.162 RESID 570 (K): C 178.927 178.927 179.270 -0.343 RESID 570 (K): CA 59.461 59.461 59.595 -0.134 RESID 570 (K): CB 32.743 32.743 32.455 0.289 RESID 570 (K): H 8.463 8.463 8.196 0.267 RESID 571 (S): N 112.612 112.612 114.753 -2.141 RESID 571 (S): HA 4.323 4.323 4.187 0.136 RESID 571 (S): C 179.258 179.258 176.195 3.063 RESID 571 (S): CA 59.930 59.930 61.590 -1.660 RESID 571 (S): CB 62.978 62.978 63.257 -0.279 RESID 571 (S): H 7.997 7.997 8.081 -0.084 RESID 572 (V): N 120.208 120.208 119.599 0.609 RESID 572 (V): HA 3.789 3.789 3.757 0.032 RESID 572 (V): C 176.245 176.245 177.006 -0.761 RESID 572 (V): CA 63.916 63.916 64.436 -0.520 RESID 572 (V): CB 31.337 31.337 31.763 -0.426 RESID 572 (V): H 8.615 8.615 7.943 0.672 RESID 573 (H): N 113.735 113.735 115.966 -2.231 RESID 573 (H): HA 5.102 5.102 4.758 0.344 RESID 573 (H): C 177.042 177.042 175.150 1.892 RESID 573 (H): CA 53.376 53.376 55.394 -2.018 RESID 573 (H): CB 28.210 28.210 30.348 -2.138 RESID 573 (H): H 7.067 7.067 7.423 -0.356 RESID 574 (S): N 112.537 112.537 112.984 -0.447 RESID 574 (S): HA 4.421 4.421 4.264 0.157 RESID 574 (S): C 174.525 174.525 173.754 0.771 RESID 574 (S): CA 58.054 58.054 59.391 -1.337 RESID 574 (S): CB 61.102 61.102 61.584 -0.482 RESID 574 (S): H 7.325 7.325 8.076 -0.751 RESID 575 (Q): N 117.032 117.032 117.522 -0.490 RESID 575 (Q): HA 4.659 4.659 4.555 0.104 RESID 575 (Q): C 173.993 173.993 173.555 0.438 RESID 575 (Q): CA 53.376 53.376 54.148 -0.771 RESID 575 (Q): CB 32.743 32.743 33.297 -0.554 RESID 575 (Q): H 7.480 7.480 7.339 0.141 RESID 576 (D): N 118.953 118.953 120.674 -1.721 RESID 576 (D): HA 4.992 4.992 5.010 -0.018 RESID 576 (D): C 173.387 173.387 176.276 -2.889 RESID 576 (D): CA 50.094 50.094 49.918 0.176 RESID 576 (D): CB 41.301 41.301 42.188 -0.887 RESID 576 (D): H 8.173 8.173 8.774 -0.601 RESID 577 (P): HA 4.629 4.629 4.401 0.228 RESID 577 (P): CA 63.212 63.212 64.443 -1.231 RESID 577 (P): CB 31.806 31.806 32.221 -0.415 RESID 578 (S): N 114.986 114.986 113.331 1.655 RESID 578 (S): HA 4.820 4.820 4.429 0.391 RESID 578 (S): C 176.301 176.301 175.630 0.671 RESID 578 (S): CA 58.054 58.054 59.189 -1.135 RESID 578 (S): CB 63.447 63.447 63.356 0.091 RESID 578 (S): H 8.387 8.387 8.478 -0.091 RESID 579 (G): N 111.279 111.279 109.068 2.211 RESID 579 (G): C 175.262 175.262 173.301 1.961 RESID 579 (G): CA 44.935 44.935 44.469 0.466 RESID 579 (G): H 8.554 8.554 7.491 1.063 RESID 580 (D): N 121.402 121.402 118.918 2.484 RESID 580 (D): HA 4.700 4.700 4.694 0.006 RESID 580 (D): C 174.329 174.329 175.488 -1.159 RESID 580 (D): CA 53.845 53.845 54.521 -0.676 RESID 580 (D): CB 40.012 40.012 39.380 0.632 RESID 580 (D): H 8.386 8.386 8.337 0.049 RESID 581 (S): N 115.668 115.668 118.752 -3.084 RESID 581 (S): HA 4.421 4.421 4.464 -0.043 RESID 581 (S): C 176.108 176.108 173.372 2.736 RESID 581 (S): CA 58.054 58.054 58.296 -0.242 RESID 581 (S): CB 63.212 63.212 64.819 -1.607 RESID 581 (S): H 8.015 8.015 8.002 0.013 RESID 582 (K): N 120.544 120.544 120.477 0.067 RESID 582 (K): HA 4.329 4.329 4.151 0.178 RESID 582 (K): C 174.302 174.302 175.352 -1.050 RESID 582 (K): CA 55.944 55.944 57.118 -1.174 RESID 582 (K): CB 30.868 30.868 31.011 -0.143 RESID 582 (K): H 8.453 8.453 8.465 -0.012 RESID 583 (L): N 119.514 119.514 119.692 -0.178 RESID 583 (L): HA 4.458 4.458 4.447 0.011 RESID 583 (L): C 176.924 176.924 174.839 2.085 RESID 583 (L): CA 54.303 54.303 54.477 -0.174 RESID 583 (L): CB 43.060 43.060 42.123 0.937 RESID 583 (L): H 8.391 8.391 8.171 0.220 RESID 584 (Y): N 115.291 115.291 115.930 -0.639 RESID 584 (Y): HA 5.714 5.714 5.524 0.190 RESID 584 (Y): C 175.675 175.675 173.544 2.131 RESID 584 (Y): CA 54.303 54.303 55.376 -1.073 RESID 584 (Y): CB 42.420 42.420 42.178 0.242 RESID 584 (Y): H 7.625 7.625 7.281 0.344 RESID 585 (R): N 120.321 120.321 121.280 -0.959 RESID 585 (R): HA 4.407 4.407 4.569 -0.162 RESID 585 (R): C 172.342 172.342 173.976 -1.634 RESID 585 (R): CA 53.376 53.376 54.420 -1.044 RESID 585 (R): CB 33.916 33.916 34.805 -0.889 RESID 585 (R): H 9.141 9.141 9.038 0.103 RESID 586 (L): N 129.013 129.013 127.873 1.140 RESID 586 (L): HA 4.768 4.768 4.890 -0.122 RESID 586 (L): C 173.449 173.449 175.505 -2.056 RESID 586 (L): CA 52.438 52.438 54.080 -1.642 RESID 586 (L): CB 41.653 41.653 42.815 -1.162 RESID 586 (L): H 8.581 8.581 8.613 -0.032 RESID 587 (H): N 127.447 127.447 126.051 1.396 RESID 587 (H): HA 4.650 4.650 4.927 -0.277 RESID 587 (H): C 175.512 175.512 173.659 1.853 RESID 587 (H): CA 55.544 55.544 53.709 1.835 RESID 587 (H): CB 29.930 29.930 30.419 -0.489 RESID 587 (H): H 9.132 9.132 8.939 0.193 RESID 588 (P): HA 4.441 4.441 4.437 0.004 RESID 588 (P): CA 62.509 62.509 63.649 -1.140 RESID 588 (P): CB 31.688 31.688 32.313 -0.625 RESID 589 (C): N 124.057 124.057 123.515 0.542 RESID 589 (C): HA 4.275 4.275 4.606 -0.331 RESID 589 (C): C 174.401 174.401 175.115 -0.714 RESID 589 (C): CA 58.289 58.289 58.013 0.276 RESID 589 (C): CB 26.413 26.413 28.694 -2.281 RESID 589 (C): H 9.475 9.475 8.782 0.693 RESID 590 (R): N 130.942 130.942 127.793 3.149 RESID 590 (R): HA 4.689 4.689 4.547 0.142 RESID 590 (R): C 175.091 175.091 177.222 -2.131 RESID 590 (R): CA 55.241 55.241 55.984 -0.743 RESID 590 (R): CB 30.633 30.633 31.069 -0.436 RESID 590 (R): H 7.227 7.227 8.791 -1.564 RESID 591 (S): N 117.243 117.243 116.411 0.832 RESID 591 (S): HA 4.342 4.342 4.343 -0.001 RESID 591 (S): C 178.367 178.367 174.513 3.854 RESID 591 (S): CA 59.695 59.695 61.221 -1.526 RESID 591 (S): CB 61.923 61.923 64.162 -2.239 RESID 591 (S): H 9.571 9.571 8.900 0.671 RESID 592 (L): N 121.308 121.308 117.504 3.804 RESID 592 (L): HA 4.778 4.778 4.702 0.076 RESID 592 (L): C 173.260 173.260 175.683 -2.423 RESID 592 (L): CA 52.846 52.846 53.980 -1.133 RESID 592 (L): CB 45.404 45.404 43.443 1.961 RESID 592 (L): H 7.369 7.369 7.336 0.033 RESID 593 (Q): N 122.109 122.109 120.486 1.623 RESID 593 (Q): HA 4.564 4.564 4.495 0.069 RESID 593 (Q): C 175.827 175.827 175.449 0.378 RESID 593 (Q): CA 54.303 54.303 56.168 -1.865 RESID 593 (Q): CB 26.882 26.882 27.977 -1.095 RESID 593 (Q): H 8.599 8.599 8.566 0.033 RESID 594 (I): N 118.085 118.085 118.964 -0.879 RESID 594 (I): HA 4.755 4.755 4.559 0.196 RESID 594 (I): C 175.093 175.093 174.295 0.798 RESID 594 (I): CA 58.831 58.831 58.913 -0.083 RESID 594 (I): CB 42.591 42.591 40.564 2.027 RESID 594 (I): H 7.635 7.635 7.976 -0.341 RESID 595 (R): N 123.800 123.800 121.926 1.874 RESID 595 (R): HA 4.038 4.038 4.306 -0.268 RESID 595 (R): C 175.440 175.440 175.307 0.133 RESID 595 (R): CA 56.386 56.386 56.290 0.096 RESID 595 (R): CB 30.516 30.516 30.548 -0.032 RESID 595 (R): H 9.075 9.075 8.318 0.757 RESID 596 (Q): N 124.290 124.290 121.440 2.850 RESID 596 (Q): HA 4.420 4.420 4.349 0.071 RESID 596 (Q): C 174.630 174.630 174.827 -0.197 RESID 596 (Q): CA 52.907 52.907 54.481 -1.574 RESID 596 (Q): CB 30.164 30.164 30.539 -0.375 RESID 596 (Q): H 8.495 8.495 8.370 0.125 RESID 597 (Y): N 121.829 121.829 121.664 0.165 RESID 597 (Y): HA 4.767 4.767 4.170 0.597 RESID 597 (Y): C 175.453 175.453 177.087 -1.634 RESID 597 (Y): CA 57.467 57.467 57.944 -0.478 RESID 597 (Y): CB 38.839 38.839 38.470 0.369 RESID 597 (Y): H 7.966 7.966 8.376 -0.410 RESID 598 (A): N 129.272 129.272 124.413 4.859 RESID 598 (A): HA 4.191 4.191 4.094 0.097 RESID 598 (A): C 177.425 177.425 176.793 0.632 RESID 598 (A): CA 54.040 54.040 54.053 -0.013 RESID 598 (A): CB 17.749 17.749 18.426 -0.677 RESID 598 (A): H 9.540 9.540 8.796 0.744 RESID 599 (Y): N 115.845 115.845 111.785 4.060 RESID 599 (Y): HA 4.560 4.560 4.528 0.032 RESID 599 (Y): C 173.276 173.276 175.953 -2.677 RESID 599 (Y): CA 58.172 58.172 58.371 -0.199 RESID 599 (Y): CB 36.432 36.432 37.937 -1.505 RESID 599 (Y): H 8.496 8.496 7.610 0.886 RESID 600 (L): N 120.764 120.764 119.666 1.098 RESID 600 (L): HA 4.260 4.260 4.418 -0.158 RESID 600 (L): C 176.164 176.164 178.070 -1.906 RESID 600 (L): CA 54.303 54.303 55.302 -0.999 RESID 600 (L): CB 41.419 41.419 41.273 0.146 RESID 600 (L): H 7.299 7.299 7.590 -0.291 RESID 601 (S): N 114.419 114.419 112.599 1.820 RESID 601 (S): HA 4.418 4.418 4.410 0.008 RESID 601 (S): C 177.754 177.754 174.292 3.462 RESID 601 (S): CA 58.054 58.054 59.114 -1.060 RESID 601 (S): CB 63.212 63.212 63.510 -0.298 RESID 601 (S): H 7.896 7.896 7.512 0.384 RESID 602 (D): N 122.293 122.293 121.885 0.408 RESID 602 (D): HA 4.651 4.651 4.588 0.063 RESID 602 (D): C 174.087 174.087 176.577 -2.490 RESID 602 (D): CA 53.845 53.845 54.593 -0.747 RESID 602 (D): CB 40.481 40.481 41.961 -1.480 RESID 602 (D): H 8.257 8.257 7.603 0.654 RESID 603 (R): N 121.398 121.398 123.588 -2.190 RESID 603 (R): HA 4.454 4.454 4.225 0.229 RESID 603 (R): C 176.111 176.111 176.119 -0.008 RESID 603 (R): CA 55.241 55.241 56.711 -1.470 RESID 603 (R): CB 30.164 30.164 30.431 -0.268 RESID 603 (R): H 8.234 8.234 8.502 -0.268 N HA C CA CB H RESID 474 (K): 1.085 -0.172 0.020 0.407 -2.170 0.188 RESID 475 (R): 0.129 -0.268 1.886 -0.400 -1.606 0.090 RESID 476 (M): -2.064 -0.031 1.763 -0.470 -0.557 -0.081 RESID 477 (K): 0.215 -0.041 0.661 -0.634 -0.700 0.328 RESID 478 (V): -0.774 -0.211 1.460 0.055 -2.287 0.080 RESID 479 (K): 1.497 -0.183 0.030 -0.542 -1.123 0.166 RESID 480 (H): 2.009 0.011 0.931 -0.428 -2.100 -0.120 RESID 481 (D): ----- -0.041 -1.420 -0.685 0.959 ----- RESID 482 (D): 0.646 0.300 -0.198 -0.760 -1.189 0.272 RESID 483 (H): 0.597 0.639 2.511 -0.002 0.669 0.652 RESID 484 (Y): 1.542 0.082 6.188 -0.543 -0.867 -0.280 RESID 485 (E): -0.501 -0.058 -1.695 -0.778 -0.313 0.127 RESID 486 (L): 0.179 -0.053 0.627 -0.883 0.576 -0.010 RESID 487 (I): -2.406 0.556 -1.051 -1.713 -0.740 0.098 RESID 488 (V): 1.361 0.156 1.438 0.058 -1.095 0.863 RESID 489 (D): 1.636 0.051 -0.975 -0.195 -1.377 0.051 RESID 490 (G): 0.113 ----- 2.050 -0.635 ----- -0.119 RESID 491 (R): 2.275 -0.022 -1.929 -0.613 -0.028 0.113 RESID 492 (V): -0.510 0.397 -1.627 -0.473 0.128 -0.391 RESID 493 (Y): -1.442 -0.140 -0.873 2.606 0.110 0.489 RESID 494 (Y): 1.871 -0.480 -1.531 0.214 -1.530 0.069 RESID 495 (I): 2.705 -0.173 -0.599 -1.347 -4.263 -0.111 RESID 496 (C): 0.066 0.023 -0.780 1.549 1.181 0.451 RESID 497 (I): 3.152 -0.012 1.198 -1.159 1.780 -0.099 RESID 498 (V): 1.737 0.170 -1.276 -1.009 0.660 0.689 RESID 499 (C): 5.045 0.273 2.147 0.091 2.174 0.313 RESID 500 (K): -0.889 0.228 0.312 0.303 -1.421 -0.084 RESID 501 (R): 1.530 -0.088 -0.162 2.207 -1.446 0.375 RESID 502 (S): -4.483 0.241 1.155 -1.743 0.618 -0.642 RESID 503 (Y): -1.355 0.375 -1.767 -0.177 0.507 0.165 RESID 504 (V): -3.167 0.375 0.329 -1.816 0.862 1.247 RESID 505 (C): -1.359 0.186 1.484 -1.132 7.215 -0.146 RESID 506 (L): 6.740 -0.494 -3.054 -0.940 -2.008 0.108 RESID 507 (T): -2.955 -0.138 2.808 -1.565 -1.553 0.037 RESID 508 (S): 2.049 0.026 2.455 -1.362 0.326 -0.992 RESID 509 (L): 3.348 -0.129 -0.997 -0.266 -2.658 0.122 RESID 510 (R): 1.225 -0.088 -0.221 3.851 0.257 -0.348 RESID 511 (R): 2.004 0.194 0.431 -0.142 -0.282 0.013 RESID 512 (H): -0.719 -0.049 0.560 -1.290 -2.558 0.115 RESID 513 (F): -2.635 -0.349 -0.617 -0.284 0.074 0.061 RESID 514 (N): -4.611 0.689 -1.067 -0.743 1.579 1.000 RESID 515 (I): -4.221 -0.167 0.344 -0.138 -0.299 0.101 RESID 516 (H): -4.256 0.216 -1.389 -3.676 -2.584 -0.305 RESID 517 (S): -1.449 0.057 1.343 -1.822 -0.490 0.190 RESID 518 (W): 4.176 -0.398 -0.610 -0.743 -1.136 1.555 RESID 519 (E): 2.309 -0.117 -1.274 0.529 -0.813 0.062 RESID 520 (K): -0.642 0.128 3.134 -1.168 0.356 0.955 RESID 521 (K): -3.758 0.168 -0.901 -1.115 1.370 -0.029 RESID 522 (Y): -3.998 0.125 0.948 -0.591 -1.171 -0.882 RESID 523 (P): ----- 0.232 ----- -0.450 -0.276 ----- RESID 524 (C): 2.292 0.004 0.803 1.599 -0.236 0.439 RESID 525 (R): 4.986 0.143 -1.101 0.641 -2.256 0.444 RESID 526 (Y): 6.604 0.169 0.650 -0.021 -0.495 2.215 RESID 527 (C): 7.255 0.242 0.910 1.918 -0.928 0.839 RESID 528 (E): -2.782 0.272 -3.114 0.642 0.460 0.127 RESID 529 (K): 3.360 -0.176 2.051 0.652 -0.078 1.096 RESID 530 (V): -2.997 0.076 -0.365 -0.434 0.223 -0.120 RESID 531 (F): -3.160 ----- -0.331 0.471 0.277 -0.633 RESID 532 (P): ----- 0.283 ----- -0.680 -1.909 ----- RESID 533 (L): 4.499 -0.106 -1.523 1.944 -1.003 -0.838 RESID 534 (A): 0.711 -0.230 -3.668 -0.411 1.006 -0.353 RESID 535 (E): 0.459 0.643 1.385 -1.112 ----- 0.911 RESID 536 (Y): -3.480 0.232 0.315 -2.158 -1.606 -1.385 RESID 537 (R): -0.614 -0.389 1.155 -0.489 -2.912 -0.584 RESID 538 (T): 3.035 -0.050 0.470 -0.825 -1.353 0.062 RESID 539 (K): -2.319 -0.046 -3.027 -1.493 0.046 -0.392 RESID 540 (H): -0.686 0.241 2.207 -0.935 -1.590 -0.278 RESID 541 (E): 2.478 -0.072 -1.315 2.428 0.660 0.886 RESID 542 (I): 1.604 0.529 1.914 -3.468 -1.199 -0.124 RESID 543 (H): 0.534 -0.031 1.621 -0.548 -2.501 0.169 RESID 544 (H): -0.171 -0.131 1.293 -0.152 6.332 0.058 RESID 545 (T): -0.533 0.102 1.206 -1.004 -1.098 0.118 RESID 546 (G): 2.613 ----- 3.607 0.039 ----- 0.269 RESID 547 (E): 3.046 -0.166 -2.458 -0.048 -1.225 -0.235 RESID 548 (R): 0.592 -0.046 -1.348 -0.553 0.920 0.132 RESID 549 (R): 2.014 -0.111 -0.237 -0.230 2.075 1.610 RESID 550 (Y): -4.679 ----- 1.850 0.629 0.721 0.464 RESID 551 (Q): 0.039 0.356 0.473 -0.595 -1.135 0.445 RESID 552 (C): 2.705 -0.253 -0.106 -0.405 1.284 0.232 RESID 553 (L): 4.380 -0.098 -0.553 -0.388 -1.941 -0.440 RESID 554 (A): 1.781 0.184 -0.465 -0.702 -2.212 0.646 RESID 555 (C): 0.860 0.308 2.993 0.591 2.178 0.322 RESID 556 (G): 4.456 ----- 1.419 0.088 ----- -0.403 RESID 557 (K): 1.933 -0.024 -1.314 0.873 0.388 0.450 RESID 558 (S): -0.112 0.324 1.084 -0.795 -0.759 -0.224 RESID 559 (F): -1.497 0.008 -1.785 -0.448 2.168 0.384 RESID 560 (I): -1.295 0.139 0.899 -0.511 0.921 0.770 RESID 561 (N): 0.612 -0.373 1.280 -1.305 0.408 -0.322 RESID 562 (Y): -2.240 ----- -3.985 -1.798 0.116 -0.367 RESID 563 (Q): 0.981 -0.233 -1.917 1.418 -2.311 0.170 RESID 564 (F): -1.124 0.315 1.782 -1.563 -0.108 -0.098 RESID 565 (M): 0.739 0.699 1.031 -1.300 ----- -0.659 RESID 566 (S): 1.246 -0.038 0.354 -0.650 -0.730 0.815 RESID 567 (S): -2.929 0.216 0.629 -0.567 -1.308 0.087 RESID 568 (H): -1.057 0.114 0.428 -0.444 -2.041 -0.386 RESID 569 (I): 0.751 0.050 -2.441 1.467 -0.582 0.539 RESID 570 (K): -1.458 0.162 -0.343 -0.134 0.289 0.267 RESID 571 (S): -2.141 0.136 3.063 -1.660 -0.279 -0.084 RESID 572 (V): 0.609 0.032 -0.761 -0.520 -0.426 0.672 RESID 573 (H): -2.231 0.344 1.892 -2.018 -2.138 -0.356 RESID 574 (S): -0.447 0.157 0.771 -1.337 -0.482 -0.751 RESID 575 (Q): -0.490 0.104 0.438 -0.771 -0.554 0.141 RESID 576 (D): -1.721 -0.018 -2.889 0.176 -0.887 -0.601 RESID 577 (P): ----- 0.228 ----- -1.231 -0.415 ----- RESID 578 (S): 1.655 0.391 0.671 -1.135 0.091 -0.091 RESID 579 (G): 2.211 ----- 1.961 0.466 ----- 1.063 RESID 580 (D): 2.484 0.006 -1.159 -0.676 0.632 0.049 RESID 581 (S): -3.084 -0.043 2.736 -0.242 -1.607 0.013 RESID 582 (K): 0.067 0.178 -1.050 -1.174 -0.143 -0.012 RESID 583 (L): -0.178 0.011 2.085 -0.174 0.937 0.220 RESID 584 (Y): -0.639 0.190 2.131 -1.073 0.242 0.344 RESID 585 (R): -0.959 -0.162 -1.634 -1.044 -0.889 0.103 RESID 586 (L): 1.140 -0.122 -2.056 -1.642 -1.162 -0.032 RESID 587 (H): 1.396 -0.277 1.853 1.835 -0.489 0.193 RESID 588 (P): ----- 0.004 ----- -1.140 -0.625 ----- RESID 589 (C): 0.542 -0.331 -0.714 0.276 -2.281 0.693 RESID 590 (R): 3.149 0.142 -2.131 -0.743 -0.436 -1.564 RESID 591 (S): 0.832 -0.001 3.854 -1.526 -2.239 0.671 RESID 592 (L): 3.804 0.076 -2.423 -1.133 1.961 0.033 RESID 593 (Q): 1.623 0.069 0.378 -1.865 -1.095 0.033 RESID 594 (I): -0.879 0.196 0.798 -0.083 2.027 -0.341 RESID 595 (R): 1.874 -0.268 0.133 0.096 -0.032 0.757 RESID 596 (Q): 2.850 0.071 -0.197 -1.574 -0.375 0.125 RESID 597 (Y): 0.165 0.597 -1.634 -0.478 0.369 -0.410 RESID 598 (A): 4.859 0.097 0.632 -0.013 -0.677 0.744 RESID 599 (Y): 4.060 0.032 -2.677 -0.199 -1.505 0.886 RESID 600 (L): 1.098 -0.158 -1.906 -0.999 0.146 -0.291 RESID 601 (S): 1.820 0.008 3.462 -1.060 -0.298 0.384 RESID 602 (D): 0.408 0.063 -2.490 -0.747 -1.480 0.654 RESID 603 (R): -2.190 0.229 -0.008 -1.470 -0.268 -0.268 DATA CS_STAT_INFO N RMS: 2.515 ppm Count: 125 Average Difference: -0.465 +/- 2.482 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 132 Average Difference: -0.067 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 1.757 ppm Count: 126 Average Difference: -0.141 +/- 1.758 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 131 Average Difference: 0.455 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.569 ppm Count: 125 Average Difference: 0.381 +/- 1.528 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 125 Average Difference: -0.133 +/- 0.553 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 4.970 -0.155 RESID 473 (N): CA 52.204 52.204 52.602 -0.398 RESID 473 (N): CB 38.371 38.371 40.312 -1.940 RESID 474 (K): N 122.150 122.150 119.862 2.288 RESID 474 (K): HA 4.375 4.375 4.446 -0.071 RESID 474 (K): C 174.965 174.965 176.187 -1.222 RESID 474 (K): CA 55.944 55.944 56.136 -0.192 RESID 474 (K): CB 32.405 32.405 33.276 -0.872 RESID 474 (K): H 8.586 8.586 8.453 0.133 RESID 475 (R): N 122.278 122.278 121.680 0.598 RESID 475 (R): HA 4.374 4.374 4.486 -0.112 RESID 475 (R): C 176.695 176.695 174.850 1.845 RESID 475 (R): CA 55.944 55.944 55.828 0.116 RESID 475 (R): CB 30.164 30.164 31.934 -1.770 RESID 475 (R): H 8.662 8.662 8.553 0.109 RESID 476 (M): N 122.046 122.046 124.522 -2.476 RESID 476 (M): HA 4.496 4.496 4.740 -0.244 RESID 476 (M): C 176.359 176.359 175.266 1.093 RESID 476 (M): CA 54.537 54.537 55.547 -1.010 RESID 476 (M): CB 32.509 32.509 33.886 -1.377 RESID 476 (M): H 8.490 8.490 8.506 -0.016 RESID 477 (K): N 123.768 123.768 122.877 0.891 RESID 477 (K): HA 4.384 4.384 4.549 -0.165 RESID 477 (K): C 176.015 176.015 175.411 0.604 RESID 477 (K): CA 55.834 55.834 56.242 -0.409 RESID 477 (K): CB 32.107 32.107 31.994 0.113 RESID 477 (K): H 8.472 8.472 8.429 0.043 RESID 478 (V): N 122.460 122.460 116.623 5.837 RESID 478 (V): HA 4.054 4.054 4.354 -0.300 RESID 478 (V): C 176.320 176.320 175.129 1.191 RESID 478 (V): CA 61.337 61.337 59.774 1.563 RESID 478 (V): CB 32.275 32.275 34.269 -1.994 RESID 478 (V): H 8.230 8.230 7.505 0.725 RESID 479 (K): N 126.119 126.119 122.156 3.963 RESID 479 (K): HA 4.365 4.365 4.370 -0.005 RESID 479 (K): C 175.605 175.605 176.022 -0.417 RESID 479 (K): CA 55.006 55.006 55.378 -0.372 RESID 479 (K): CB 32.098 32.098 33.041 -0.943 RESID 479 (K): H 8.453 8.453 8.114 0.339 RESID 480 (H): N 121.065 121.065 119.661 1.404 RESID 480 (H): HA 4.713 4.713 4.808 -0.095 RESID 480 (H): C 175.937 175.937 174.973 0.964 RESID 480 (H): CA 54.537 54.537 55.494 -0.957 RESID 480 (H): CB 30.047 30.047 32.977 -2.930 RESID 480 (H): H 8.559 8.559 8.517 0.042 RESID 481 (D): HA 4.392 4.392 4.549 -0.157 RESID 481 (D): C 174.413 174.413 176.053 -1.640 RESID 481 (D): CA 52.907 52.907 53.850 -0.943 RESID 481 (D): CB 39.543 39.543 40.566 -1.024 RESID 482 (D): N 118.362 118.362 117.834 0.528 RESID 482 (D): HA 4.710 4.710 4.334 0.376 RESID 482 (D): C 175.104 175.104 175.174 -0.070 RESID 482 (D): CA 53.376 53.376 54.045 -0.669 RESID 482 (D): CB 39.308 39.308 39.433 -0.125 RESID 482 (D): H 8.216 8.216 8.472 -0.256 RESID 483 (H): N 113.578 113.578 112.907 0.671 RESID 483 (H): HA 5.886 5.886 5.338 0.548 RESID 483 (H): C 175.274 175.274 172.819 2.455 RESID 483 (H): CA 55.241 55.241 55.318 -0.077 RESID 483 (H): CB 32.040 32.040 31.488 0.552 RESID 483 (H): H 7.692 7.692 7.089 0.603 RESID 484 (Y): N 116.271 116.271 114.505 1.766 RESID 484 (Y): HA 5.003 5.003 4.925 0.078 RESID 484 (Y): C 180.038 180.038 173.706 6.332 RESID 484 (Y): CA 55.241 55.241 56.367 -1.126 RESID 484 (Y): CB 39.777 39.777 40.475 -0.698 RESID 484 (Y): H 8.493 8.493 8.768 -0.275 RESID 485 (E): N 120.840 120.840 122.110 -1.270 RESID 485 (E): HA 5.301 5.301 5.320 -0.019 RESID 485 (E): C 174.101 174.101 175.670 -1.569 RESID 485 (E): CA 54.772 54.772 55.529 -0.757 RESID 485 (E): CB 31.337 31.337 31.718 -0.381 RESID 485 (E): H 8.873 8.873 8.736 0.137 RESID 486 (L): N 125.807 125.807 127.072 -1.265 RESID 486 (L): HA 4.762 4.762 4.840 -0.078 RESID 486 (L): C 175.613 175.613 174.873 0.740 RESID 486 (L): CA 53.645 53.645 54.304 -0.659 RESID 486 (L): CB 45.873 45.873 45.237 0.636 RESID 486 (L): H 8.957 8.957 8.936 0.021 RESID 487 (I): N 125.332 125.332 127.741 -2.409 RESID 487 (I): HA 5.007 5.007 4.455 0.552 RESID 487 (I): C 174.543 174.543 175.505 -0.962 RESID 487 (I): CA 59.695 59.695 61.405 -1.710 RESID 487 (I): CB 37.433 37.433 38.369 -0.936 RESID 487 (I): H 8.549 8.549 8.504 0.045 RESID 488 (V): N 129.307 129.307 128.536 0.771 RESID 488 (V): HA 4.304 4.304 4.129 0.175 RESID 488 (V): C 176.678 176.678 174.930 1.748 RESID 488 (V): CA 60.868 60.868 60.751 0.117 RESID 488 (V): CB 33.681 33.681 34.390 -0.709 RESID 488 (V): H 9.456 9.456 8.690 0.766 RESID 489 (D): N 128.884 128.884 128.980 -0.096 RESID 489 (D): HA 4.301 4.301 4.228 0.073 RESID 489 (D): C 176.084 176.084 176.774 -0.690 RESID 489 (D): CA 54.537 54.537 54.642 -0.104 RESID 489 (D): CB 39.074 39.074 40.272 -1.198 RESID 489 (D): H 9.144 9.144 8.888 0.256 RESID 490 (G): N 102.410 102.410 104.341 -1.931 RESID 490 (G): C 175.998 175.998 174.154 1.844 RESID 490 (G): CA 44.818 44.818 45.002 -0.184 RESID 490 (G): H 8.210 8.210 8.114 0.096 RESID 491 (R): N 122.605 122.605 122.115 0.490 RESID 491 (R): HA 4.597 4.597 4.430 0.167 RESID 491 (R): C 173.256 173.256 175.152 -1.896 RESID 491 (R): CA 53.610 53.610 55.143 -1.533 RESID 491 (R): CB 32.040 32.040 31.357 0.683 RESID 491 (R): H 7.938 7.938 7.641 0.297 RESID 492 (V): N 123.769 123.769 124.169 -0.400 RESID 492 (V): HA 4.128 4.128 3.762 0.366 RESID 492 (V): C 173.470 173.470 175.298 -1.828 RESID 492 (V): CA 62.210 62.210 62.818 -0.608 RESID 492 (V): CB 32.040 32.040 31.856 0.184 RESID 492 (V): H 8.157 8.157 8.455 -0.298 RESID 493 (Y): N 124.842 124.842 126.470 -1.628 RESID 493 (Y): HA 4.632 4.632 4.712 -0.080 RESID 493 (Y): C 174.288 174.288 175.059 -0.771 RESID 493 (Y): CA 56.308 56.308 53.689 2.619 RESID 493 (Y): CB 40.481 40.481 40.654 -0.173 RESID 493 (Y): H 8.981 8.981 8.638 0.343 RESID 494 (Y): N 120.511 120.511 118.951 1.560 RESID 494 (Y): HA 4.763 4.763 5.188 -0.425 RESID 494 (Y): C 173.811 173.811 175.417 -1.606 RESID 494 (Y): CA 56.764 56.764 56.587 0.177 RESID 494 (Y): CB 38.722 38.722 39.620 -0.898 RESID 494 (Y): H 9.235 9.235 9.198 0.037 RESID 495 (I): N 124.930 124.930 123.397 1.533 RESID 495 (I): HA 4.780 4.780 4.874 -0.094 RESID 495 (I): C 174.764 174.764 175.613 -0.849 RESID 495 (I): CA 57.714 57.714 59.258 -1.544 RESID 495 (I): CB 36.729 36.729 40.069 -3.340 RESID 495 (I): H 9.136 9.136 9.188 -0.052 RESID 496 (C): N 127.535 127.535 127.915 -0.380 RESID 496 (C): HA 4.745 4.745 4.918 -0.173 RESID 496 (C): C 176.128 176.128 177.020 -0.892 RESID 496 (C): CA 60.574 60.574 58.955 1.619 RESID 496 (C): CB 29.227 29.227 28.117 1.110 RESID 496 (C): H 9.016 9.016 8.572 0.444 RESID 497 (I): N 129.645 129.645 126.444 3.201 RESID 497 (I): HA 4.176 4.176 4.202 -0.026 RESID 497 (I): C 177.925 177.925 176.858 1.067 RESID 497 (I): CA 63.447 63.447 64.509 -1.062 RESID 497 (I): CB 39.543 39.543 37.836 1.707 RESID 497 (I): H 8.295 8.295 8.413 -0.118 RESID 498 (V): N 123.791 123.791 121.799 1.992 RESID 498 (V): HA 3.939 3.939 3.754 0.185 RESID 498 (V): C 176.127 176.127 177.416 -1.289 RESID 498 (V): CA 64.619 64.619 65.517 -0.898 RESID 498 (V): CB 32.275 32.275 31.295 0.980 RESID 498 (V): H 8.993 8.993 8.271 0.722 RESID 499 (C): N 117.267 117.267 111.685 5.582 RESID 499 (C): HA 5.157 5.157 4.847 0.310 RESID 499 (C): C 177.106 177.106 174.950 2.156 RESID 499 (C): CA 57.820 57.820 57.319 0.501 RESID 499 (C): CB 31.571 31.571 29.482 2.089 RESID 499 (C): H 8.307 8.307 8.026 0.281 RESID 500 (K): N 117.950 117.950 119.208 -1.258 RESID 500 (K): HA 4.306 4.306 4.064 0.242 RESID 500 (K): C 175.869 175.869 175.404 0.465 RESID 500 (K): CA 57.585 57.585 57.234 0.351 RESID 500 (K): CB 28.289 28.289 29.731 -1.442 RESID 500 (K): H 8.169 8.169 8.235 -0.066 RESID 501 (R): N 121.270 121.270 119.670 1.600 RESID 501 (R): HA 4.090 4.090 4.166 -0.076 RESID 501 (R): C 175.587 175.587 175.443 0.144 RESID 501 (R): CA 58.289 58.289 55.708 2.581 RESID 501 (R): CB 29.694 29.694 31.219 -1.525 RESID 501 (R): H 8.071 8.071 7.834 0.237 RESID 502 (S): N 112.997 112.997 118.231 -5.234 RESID 502 (S): HA 5.003 5.003 4.615 0.388 RESID 502 (S): C 174.417 174.417 173.295 1.122 RESID 502 (S): CA 55.475 55.475 57.320 -1.845 RESID 502 (S): CB 65.088 65.088 64.003 1.085 RESID 502 (S): H 7.553 7.553 8.239 -0.686 RESID 503 (Y): N 121.115 121.115 124.139 -3.024 RESID 503 (Y): HA 4.996 4.996 4.606 0.390 RESID 503 (Y): C 173.707 173.707 176.164 -2.457 RESID 503 (Y): CA 57.585 57.585 57.255 0.330 RESID 503 (Y): CB 42.244 42.244 41.420 0.824 RESID 503 (Y): H 8.958 8.958 8.806 0.152 RESID 504 (V): N 119.390 119.390 120.479 -1.089 RESID 504 (V): HA 4.376 4.376 4.012 0.364 RESID 504 (V): C 176.390 176.390 175.766 0.624 RESID 504 (V): CA 62.275 62.275 63.853 -1.578 RESID 504 (V): CB 33.025 33.025 32.285 0.740 RESID 504 (V): H 9.988 9.988 8.685 1.303 RESID 505 (C): N 113.800 113.800 116.007 -2.207 RESID 505 (C): HA 4.998 4.998 4.795 0.203 RESID 505 (C): C 176.603 176.603 175.146 1.457 RESID 505 (C): CA 56.647 56.647 57.680 -1.033 RESID 505 (C): CB 38.406 38.406 31.429 6.977 RESID 505 (C): H 7.518 7.518 7.817 -0.299 RESID 506 (L): N 129.535 129.535 124.312 5.223 RESID 506 (L): HA 3.325 3.325 3.543 -0.218 RESID 506 (L): C 174.727 174.727 177.998 -3.271 RESID 506 (L): CA 56.647 56.647 58.128 -1.481 RESID 506 (L): CB 39.308 39.308 41.093 -1.785 RESID 506 (L): H 8.602 8.602 8.703 -0.101 RESID 507 (T): N 108.833 108.833 110.640 -1.807 RESID 507 (T): HA 3.820 3.820 3.868 -0.048 RESID 507 (T): C 178.905 178.905 176.995 1.910 RESID 507 (T): CA 64.150 64.150 66.170 -2.020 RESID 507 (T): CB 66.260 66.260 67.630 -1.370 RESID 507 (T): H 8.087 8.087 8.276 -0.189 RESID 508 (S): N 119.009 119.009 118.904 0.105 RESID 508 (S): HA 4.123 4.123 4.008 0.115 RESID 508 (S): C 178.467 178.467 176.064 2.403 RESID 508 (S): CA 59.461 59.461 61.141 -1.680 RESID 508 (S): CB 62.978 62.978 62.668 0.310 RESID 508 (S): H 7.230 7.230 7.406 -0.176 RESID 509 (L): N 127.365 127.365 123.786 3.579 RESID 509 (L): HA 3.216 3.216 3.469 -0.253 RESID 509 (L): C 176.740 176.740 177.726 -0.986 RESID 509 (L): CA 57.351 57.351 57.959 -0.607 RESID 509 (L): CB 39.074 39.074 41.752 -2.678 RESID 509 (L): H 7.114 7.114 7.218 -0.104 RESID 510 (R): N 119.955 119.955 118.350 1.605 RESID 510 (R): HA 3.843 3.843 3.963 -0.120 RESID 510 (R): C 178.472 178.472 179.052 -0.580 RESID 510 (R): CA 61.766 61.766 58.143 3.623 RESID 510 (R): CB 28.992 28.992 29.192 -0.200 RESID 510 (R): H 8.100 8.100 8.463 -0.363 RESID 511 (R): N 120.947 120.947 118.420 2.527 RESID 511 (R): HA 4.078 4.078 3.946 0.132 RESID 511 (R): C 178.262 178.262 178.395 -0.133 RESID 511 (R): CA 59.054 59.054 58.971 0.083 RESID 511 (R): CB 29.695 29.695 29.997 -0.302 RESID 511 (R): H 7.802 7.802 7.877 -0.075 RESID 512 (H): N 116.820 116.820 118.648 -1.828 RESID 512 (H): HA 4.219 4.219 4.247 -0.028 RESID 512 (H): C 178.069 178.069 177.137 0.932 RESID 512 (H): CA 57.507 57.507 58.731 -1.224 RESID 512 (H): CB 27.390 27.390 29.917 -2.527 RESID 512 (H): H 7.809 7.809 7.908 -0.099 RESID 513 (F): N 118.415 118.415 120.865 -2.450 RESID 513 (F): HA 3.620 3.620 3.944 -0.324 RESID 513 (F): C 176.026 176.026 176.599 -0.573 RESID 513 (F): CA 61.102 61.102 61.605 -0.503 RESID 513 (F): CB 38.996 38.996 38.961 0.035 RESID 513 (F): H 8.898 8.898 8.828 0.070 RESID 514 (N): N 114.080 114.080 118.778 -4.698 RESID 514 (N): HA 4.988 4.988 4.337 0.651 RESID 514 (N): C 176.236 176.236 177.290 -1.054 RESID 514 (N): CA 55.006 55.006 55.766 -0.760 RESID 514 (N): CB 40.129 40.129 38.492 1.637 RESID 514 (N): H 8.678 8.678 7.715 0.963 RESID 515 (I): N 114.035 114.035 118.259 -4.224 RESID 515 (I): HA 2.997 2.997 3.233 -0.236 RESID 515 (I): C 176.292 176.292 176.030 0.262 RESID 515 (I): CA 63.447 63.447 63.552 -0.105 RESID 515 (I): CB 37.198 37.198 37.530 -0.332 RESID 515 (I): H 7.919 7.919 7.860 0.059 RESID 516 (H): N 113.136 113.136 117.653 -4.517 RESID 516 (H): HA 4.767 4.767 4.574 0.193 RESID 516 (H): C 175.870 175.870 177.176 -1.306 RESID 516 (H): CA 54.542 54.542 58.259 -3.717 RESID 516 (H): CB 27.585 27.585 30.163 -2.578 RESID 516 (H): H 7.170 7.170 7.554 -0.384 RESID 517 (S): N 112.852 112.852 114.034 -1.182 RESID 517 (S): HA 4.359 4.359 4.335 0.024 RESID 517 (S): C 177.067 177.067 175.400 1.667 RESID 517 (S): CA 58.758 58.758 59.445 -0.687 RESID 517 (S): CB 63.447 63.447 64.340 -0.893 RESID 517 (S): H 7.886 7.886 7.888 -0.002 RESID 518 (W): N 122.824 122.824 120.185 2.639 RESID 518 (W): HA 4.005 4.005 4.427 -0.422 RESID 518 (W): C 175.133 175.133 176.439 -1.306 RESID 518 (W): CA 57.820 57.820 58.745 -0.925 RESID 518 (W): CB 25.710 25.710 26.538 -0.829 RESID 518 (W): H 9.274 9.274 7.665 1.609 RESID 519 (E): N 119.673 119.673 114.849 4.824 RESID 519 (E): HA 4.042 4.042 4.104 -0.062 RESID 519 (E): C 175.353 175.353 176.589 -1.236 RESID 519 (E): CA 58.758 58.758 58.129 0.629 RESID 519 (E): CB 29.695 29.695 30.051 -0.356 RESID 519 (E): H 7.828 7.828 7.918 -0.090 RESID 520 (K): N 118.358 118.358 119.509 -1.151 RESID 520 (K): HA 4.544 4.544 4.391 0.153 RESID 520 (K): C 178.036 178.036 174.524 3.512 RESID 520 (K): CA 53.845 53.845 54.785 -0.940 RESID 520 (K): CB 34.385 34.385 34.186 0.199 RESID 520 (K): H 9.085 9.085 7.969 1.116 RESID 521 (K): N 118.859 118.859 123.540 -4.681 RESID 521 (K): HA 4.658 4.658 4.348 0.310 RESID 521 (K): C 175.168 175.168 175.668 -0.500 RESID 521 (K): CA 54.537 54.537 55.758 -1.221 RESID 521 (K): CB 35.323 35.323 33.894 1.429 RESID 521 (K): H 8.238 8.238 8.283 -0.045 RESID 522 (Y): N 117.305 117.305 121.936 -4.631 RESID 522 (Y): HA 5.028 5.028 4.937 0.091 RESID 522 (Y): C 175.016 175.016 173.894 1.122 RESID 522 (Y): CA 54.537 54.537 54.995 -0.458 RESID 522 (Y): CB 37.198 37.198 38.420 -1.222 RESID 522 (Y): H 7.788 7.788 8.557 -0.769 RESID 523 (P): HA 5.026 5.026 4.859 0.167 RESID 523 (P): CA 61.806 61.806 62.235 -0.429 RESID 523 (P): CB 31.839 31.839 32.484 -0.645 RESID 524 (C): N 126.569 126.569 124.572 1.997 RESID 524 (C): HA 4.739 4.739 4.931 -0.192 RESID 524 (C): C 176.841 176.841 176.336 0.505 RESID 524 (C): CA 60.290 60.290 58.432 1.858 RESID 524 (C): CB 29.344 29.344 29.526 -0.182 RESID 524 (C): H 9.210 9.210 8.721 0.489 RESID 525 (R): N 130.294 130.294 125.086 5.208 RESID 525 (R): HA 4.285 4.285 4.209 0.076 RESID 525 (R): C 176.390 176.390 177.642 -1.252 RESID 525 (R): CA 58.043 58.043 57.356 0.687 RESID 525 (R): CB 27.576 27.576 30.001 -2.425 RESID 525 (R): H 9.724 9.724 9.659 0.065 RESID 526 (Y): N 122.622 122.622 116.239 6.383 RESID 526 (Y): HA 4.517 4.517 4.335 0.182 RESID 526 (Y): C 176.659 176.659 176.042 0.617 RESID 526 (Y): CA 58.054 58.054 58.282 -0.228 RESID 526 (Y): CB 37.628 37.628 38.084 -0.456 RESID 526 (Y): H 10.439 10.439 8.498 1.941 RESID 527 (C): N 122.873 122.873 115.480 7.393 RESID 527 (C): HA 5.153 5.153 4.929 0.224 RESID 527 (C): C 175.243 175.243 174.002 1.241 RESID 527 (C): CA 58.148 58.148 56.362 1.786 RESID 527 (C): CB 30.164 30.164 31.403 -1.239 RESID 527 (C): H 8.462 8.462 7.642 0.820 RESID 528 (E): N 115.906 115.906 118.632 -2.726 RESID 528 (E): HA 4.453 4.453 4.231 0.222 RESID 528 (E): C 173.484 173.484 176.377 -2.893 RESID 528 (E): CA 57.390 57.390 56.374 1.016 RESID 528 (E): CB 29.608 29.608 29.199 0.409 RESID 528 (E): H 8.704 8.704 8.603 0.101 RESID 529 (K): N 125.068 125.068 121.090 3.978 RESID 529 (K): HA 4.041 4.041 4.157 -0.116 RESID 529 (K): C 176.881 176.881 174.635 2.246 RESID 529 (K): CA 57.585 57.585 56.672 0.913 RESID 529 (K): CB 33.212 33.212 33.216 -0.004 RESID 529 (K): H 8.696 8.696 7.539 1.157 RESID 530 (V): N 119.525 119.525 121.102 -1.577 RESID 530 (V): HA 4.541 4.541 4.268 0.273 RESID 530 (V): C 175.118 175.118 175.410 -0.292 RESID 530 (V): CA 60.633 60.633 61.463 -0.830 RESID 530 (V): CB 34.150 34.150 33.860 0.290 RESID 530 (V): H 8.054 8.054 8.101 -0.047 RESID 531 (F): N 122.568 122.568 125.867 -3.299 RESID 531 (F): C 174.185 174.185 174.538 -0.353 RESID 531 (F): CA 55.586 55.586 54.968 0.618 RESID 531 (F): CB 41.184 41.184 40.524 0.660 RESID 531 (F): H 8.167 8.167 8.582 -0.415 RESID 532 (P): HA 4.359 4.359 4.009 0.350 RESID 532 (P): CA 62.216 62.216 62.996 -0.780 RESID 532 (P): CB 29.930 29.930 31.870 -1.940 RESID 533 (L): N 122.335 122.335 117.929 4.406 RESID 533 (L): HA 4.086 4.086 4.200 -0.114 RESID 533 (L): C 175.091 175.091 176.684 -1.593 RESID 533 (L): CA 55.006 55.006 53.021 1.985 RESID 533 (L): CB 43.529 43.529 44.397 -0.868 RESID 533 (L): H 6.587 6.587 7.434 -0.847 RESID 534 (A): N 126.722 126.722 126.174 0.548 RESID 534 (A): HA 2.993 2.993 3.325 -0.332 RESID 534 (A): C 175.439 175.439 178.714 -3.275 RESID 534 (A): CA 54.537 54.537 54.932 -0.396 RESID 534 (A): CB 18.452 18.452 17.512 0.940 RESID 534 (A): H 7.698 7.698 7.981 -0.283 RESID 535 (E): N 119.354 119.354 118.160 1.194 RESID 535 (E): HA 4.675 4.675 4.024 0.651 RESID 535 (E): C 180.126 180.126 178.373 1.753 RESID 535 (E): CA 58.526 58.526 59.105 -0.579 RESID 535 (E): H 9.535 9.535 8.697 0.838 RESID 536 (Y): N 114.592 114.592 119.720 -5.128 RESID 536 (Y): HA 4.368 4.368 4.109 0.259 RESID 536 (Y): C 178.004 178.004 178.174 -0.170 RESID 536 (Y): CA 56.179 56.179 58.224 -2.045 RESID 536 (Y): CB 35.556 35.556 37.319 -1.763 RESID 536 (Y): H 6.552 6.552 7.989 -1.437 RESID 537 (R): N 119.820 119.820 119.801 0.019 RESID 537 (R): HA 3.209 3.209 3.689 -0.480 RESID 537 (R): C 179.469 179.469 178.280 1.189 RESID 537 (R): CA 59.131 59.131 60.275 -1.144 RESID 537 (R): CB 27.179 27.179 30.125 -2.946 RESID 537 (R): H 7.016 7.016 7.561 -0.545 RESID 538 (T): N 120.080 120.080 117.062 3.018 RESID 538 (T): HA 3.939 3.939 4.031 -0.092 RESID 538 (T): C 177.538 177.538 176.873 0.665 RESID 538 (T): CA 66.026 66.026 66.992 -0.966 RESID 538 (T): CB 66.964 66.964 68.400 -1.436 RESID 538 (T): H 8.410 8.410 8.329 0.081 RESID 539 (K): N 117.252 117.252 120.112 -2.860 RESID 539 (K): HA 4.054 4.054 4.111 -0.057 RESID 539 (K): C 176.139 176.139 178.824 -2.685 RESID 539 (K): CA 57.116 57.116 58.706 -1.590 RESID 539 (K): CB 31.859 31.859 31.750 0.109 RESID 539 (K): H 8.012 8.012 8.552 -0.540 RESID 540 (H): N 118.983 118.983 120.152 -1.169 RESID 540 (H): HA 4.548 4.548 3.863 0.685 RESID 540 (H): C 179.568 179.568 177.590 1.978 RESID 540 (H): CA 58.758 58.758 59.344 -0.586 RESID 540 (H): CB 28.260 28.260 29.614 -1.354 RESID 540 (H): H 7.536 7.536 8.095 -0.559 RESID 541 (E): N 122.073 122.073 119.190 2.883 RESID 541 (E): HA 4.215 4.215 4.105 0.110 RESID 541 (E): C 177.829 177.829 178.718 -0.889 RESID 541 (E): CA 61.181 61.181 58.938 2.243 RESID 541 (E): CB 29.712 29.712 29.613 0.099 RESID 541 (E): H 9.540 9.540 8.527 1.013 RESID 542 (I): N 121.307 121.307 119.730 1.577 RESID 542 (I): HA 4.335 4.335 3.832 0.503 RESID 542 (I): C 179.666 179.666 177.956 1.710 RESID 542 (I): CA 61.806 61.806 64.773 -2.967 RESID 542 (I): CB 36.729 36.729 38.167 -1.438 RESID 542 (I): H 8.275 8.275 8.180 0.095 RESID 543 (H): N 118.514 118.514 117.787 0.727 RESID 543 (H): HA 4.257 4.257 4.327 -0.070 RESID 543 (H): C 178.283 178.283 177.253 1.030 RESID 543 (H): CA 58.758 58.758 59.175 -0.417 RESID 543 (H): CB 26.882 26.882 29.087 -2.205 RESID 543 (H): H 7.744 7.744 7.667 0.077 RESID 544 (H): N 115.805 115.805 116.483 -0.678 RESID 544 (H): HA 4.317 4.317 4.367 -0.050 RESID 544 (H): C 178.058 178.058 176.977 1.081 RESID 544 (H): CA 58.054 58.054 58.749 -0.695 RESID 544 (H): CB 36.882 36.882 29.781 7.101 RESID 544 (H): H 7.537 7.537 7.318 0.219 RESID 545 (T): N 109.469 109.469 110.171 -0.702 RESID 545 (T): HA 4.184 4.184 4.246 -0.062 RESID 545 (T): C 177.277 177.277 175.995 1.282 RESID 545 (T): CA 62.509 62.509 63.385 -0.876 RESID 545 (T): CB 68.839 68.839 69.777 -0.938 RESID 545 (T): H 7.991 7.991 8.016 -0.025 RESID 546 (G): N 113.407 113.407 110.887 2.520 RESID 546 (G): C 177.501 177.501 173.919 3.582 RESID 546 (G): CA 44.935 44.935 45.425 -0.490 RESID 546 (G): H 8.530 8.530 7.894 0.636 RESID 547 (E): N 123.901 123.901 120.897 3.004 RESID 547 (E): HA 3.913 3.913 4.042 -0.129 RESID 547 (E): C 173.687 173.687 176.259 -2.572 RESID 547 (E): CA 56.413 56.413 56.803 -0.390 RESID 547 (E): CB 29.123 29.123 29.716 -0.593 RESID 547 (E): H 7.301 7.301 7.643 -0.342 RESID 548 (R): N 128.505 128.505 128.230 0.275 RESID 548 (R): HA 4.444 4.444 4.511 -0.067 RESID 548 (R): C 175.180 175.180 175.770 -0.590 RESID 548 (R): CA 55.059 55.059 55.999 -0.941 RESID 548 (R): CB 29.227 29.227 29.654 -0.427 RESID 548 (R): H 8.752 8.752 8.455 0.297 RESID 549 (R): N 121.815 121.815 120.888 0.927 RESID 549 (R): HA 4.205 4.205 4.239 -0.034 RESID 549 (R): C 175.850 175.850 176.623 -0.773 RESID 549 (R): CA 57.350 57.350 58.163 -0.814 RESID 549 (R): CB 32.980 32.980 31.066 1.914 RESID 549 (R): H 9.440 9.440 8.131 1.309 RESID 550 (Y): N 116.087 116.087 119.857 -3.770 RESID 550 (Y): C 176.129 176.129 174.953 1.176 RESID 550 (Y): CA 58.169 58.169 57.805 0.364 RESID 550 (Y): CB 38.994 38.994 37.061 1.933 RESID 550 (Y): H 8.287 8.287 8.193 0.094 RESID 551 (Q): N 125.096 125.096 124.549 0.547 RESID 551 (Q): HA 5.275 5.275 4.668 0.607 RESID 551 (Q): C 175.080 175.080 174.647 0.433 RESID 551 (Q): CA 53.610 53.610 54.656 -1.046 RESID 551 (Q): CB 31.152 31.152 30.890 0.262 RESID 551 (Q): H 9.656 9.656 9.249 0.407 RESID 552 (C): N 128.697 128.697 128.619 0.078 RESID 552 (C): HA 4.584 4.584 4.926 -0.342 RESID 552 (C): C 175.231 175.231 175.873 -0.642 RESID 552 (C): CA 59.461 59.461 58.707 0.754 RESID 552 (C): CB 29.695 29.695 25.964 3.731 RESID 552 (C): H 9.427 9.427 9.262 0.165 RESID 553 (L): N 130.168 130.168 128.211 1.957 RESID 553 (L): HA 4.396 4.396 4.048 0.348 RESID 553 (L): C 177.402 177.402 177.811 -0.409 RESID 553 (L): CA 55.710 55.710 57.354 -1.644 RESID 553 (L): CB 40.246 40.246 41.457 -1.211 RESID 553 (L): H 8.632 8.632 8.837 -0.205 RESID 554 (A): N 125.048 125.048 121.747 3.301 RESID 554 (A): HA 4.295 4.295 4.090 0.205 RESID 554 (A): C 177.657 177.657 177.937 -0.280 RESID 554 (A): CA 53.610 53.610 54.229 -0.619 RESID 554 (A): CB 16.577 16.577 18.530 -1.953 RESID 554 (A): H 8.847 8.847 8.367 0.480 RESID 555 (C): N 113.388 113.388 113.428 -0.040 RESID 555 (C): HA 5.299 5.299 5.040 0.259 RESID 555 (C): C 178.854 178.854 176.390 2.464 RESID 555 (C): CA 57.820 57.820 57.518 0.302 RESID 555 (C): CB 31.665 31.665 29.246 2.419 RESID 555 (C): H 8.146 8.146 8.277 -0.131 RESID 556 (G): N 114.264 114.264 110.911 3.353 RESID 556 (G): C 176.084 176.084 173.858 2.226 RESID 556 (G): CA 45.639 45.639 45.151 0.488 RESID 556 (G): H 8.104 8.104 8.873 -0.769 RESID 557 (K): N 123.318 123.318 122.003 1.315 RESID 557 (K): HA 4.110 4.110 4.152 -0.042 RESID 557 (K): C 174.300 174.300 175.646 -1.346 RESID 557 (K): CA 57.585 57.585 56.382 1.203 RESID 557 (K): CB 33.447 33.447 32.968 0.479 RESID 557 (K): H 8.043 8.043 7.574 0.469 RESID 558 (S): N 115.947 115.947 117.713 -1.766 RESID 558 (S): HA 5.661 5.661 5.375 0.286 RESID 558 (S): C 174.321 174.321 173.336 0.985 RESID 558 (S): CA 56.179 56.179 56.848 -0.669 RESID 558 (S): CB 65.088 65.088 65.352 -0.264 RESID 558 (S): H 7.864 7.864 8.281 -0.417 RESID 559 (F): N 117.815 117.815 120.482 -2.667 RESID 559 (F): HA 4.781 4.781 4.790 -0.009 RESID 559 (F): C 173.632 173.632 175.888 -2.256 RESID 559 (F): CA 56.687 56.687 56.991 -0.304 RESID 559 (F): CB 44.232 44.232 42.037 2.195 RESID 559 (F): H 9.488 9.488 8.989 0.499 RESID 560 (I): N 118.092 118.092 119.567 -1.475 RESID 560 (I): HA 4.470 4.470 4.212 0.258 RESID 560 (I): C 175.986 175.986 175.165 0.821 RESID 560 (I): CA 62.040 62.040 63.255 -1.215 RESID 560 (I): CB 39.308 39.308 38.226 1.082 RESID 560 (I): H 9.306 9.306 8.587 0.719 RESID 561 (N): N 114.751 114.751 113.917 0.834 RESID 561 (N): HA 4.683 4.683 4.737 -0.054 RESID 561 (N): C 175.350 175.350 174.091 1.259 RESID 561 (N): CA 50.797 50.797 51.685 -0.888 RESID 561 (N): CB 39.777 39.777 39.535 0.242 RESID 561 (N): H 7.387 7.387 7.561 -0.174 RESID 562 (Y): N 118.833 118.833 120.848 -2.015 RESID 562 (Y): C 172.730 172.730 176.667 -3.937 RESID 562 (Y): CA 59.907 59.907 62.036 -2.129 RESID 562 (Y): CB 38.480 38.480 38.325 0.154 RESID 562 (Y): H 8.243 8.243 8.413 -0.170 RESID 563 (Q): N 119.525 119.525 118.199 1.326 RESID 563 (Q): HA 3.720 3.720 3.938 -0.218 RESID 563 (Q): C 176.326 176.326 178.261 -1.935 RESID 563 (Q): CA 61.102 61.102 59.670 1.432 RESID 563 (Q): CB 25.450 25.450 27.645 -2.195 RESID 563 (Q): H 8.524 8.524 8.342 0.182 RESID 564 (F): N 118.625 118.625 119.748 -1.123 RESID 564 (F): HA 4.427 4.427 4.120 0.307 RESID 564 (F): C 179.429 179.429 177.546 1.883 RESID 564 (F): CA 59.461 59.461 60.482 -1.021 RESID 564 (F): CB 38.488 38.488 38.599 -0.111 RESID 564 (F): H 8.904 8.904 8.873 0.031 RESID 565 (M): N 120.996 120.996 120.122 0.874 RESID 565 (M): HA 3.720 3.720 3.031 0.689 RESID 565 (M): C 178.642 178.642 177.691 0.951 RESID 565 (M): CA 58.037 58.037 59.253 -1.216 RESID 565 (M): H 7.153 7.153 7.716 -0.563 RESID 566 (S): N 115.706 115.706 114.453 1.253 RESID 566 (S): HA 3.720 3.720 3.834 -0.114 RESID 566 (S): C 176.710 176.710 176.366 0.344 RESID 566 (S): CA 60.633 60.633 61.337 -0.705 RESID 566 (S): CB 62.040 62.040 62.759 -0.719 RESID 566 (S): H 8.918 8.918 8.180 0.738 RESID 567 (S): N 114.335 114.335 117.405 -3.070 RESID 567 (S): HA 4.212 4.212 4.006 0.206 RESID 567 (S): C 176.849 176.849 176.266 0.583 RESID 567 (S): CA 60.868 60.868 61.417 -0.549 RESID 567 (S): CB 61.806 61.806 63.132 -1.326 RESID 567 (S): H 7.933 7.933 7.841 0.092 RESID 568 (H): N 120.659 120.659 121.723 -1.064 RESID 568 (H): HA 4.327 4.327 4.229 0.098 RESID 568 (H): C 177.652 177.652 177.288 0.364 RESID 568 (H): CA 58.992 58.992 59.652 -0.660 RESID 568 (H): CB 27.234 27.234 29.449 -2.215 RESID 568 (H): H 7.594 7.594 8.084 -0.490 RESID 569 (I): N 120.858 120.858 120.000 0.858 RESID 569 (I): HA 3.562 3.562 3.700 -0.138 RESID 569 (I): C 175.925 175.925 178.335 -2.410 RESID 569 (I): CA 66.729 66.729 65.427 1.302 RESID 569 (I): CB 37.198 37.198 37.895 -0.697 RESID 569 (I): H 8.640 8.640 8.228 0.412 RESID 570 (K): N 118.876 118.876 120.113 -1.237 RESID 570 (K): HA 4.329 4.329 4.259 0.070 RESID 570 (K): C 178.927 178.927 179.298 -0.371 RESID 570 (K): CA 59.461 59.461 59.481 -0.021 RESID 570 (K): CB 32.743 32.743 32.531 0.212 RESID 570 (K): H 8.463 8.463 8.273 0.190 RESID 571 (S): N 112.612 112.612 114.605 -1.993 RESID 571 (S): HA 4.323 4.323 4.239 0.084 RESID 571 (S): C 179.258 179.258 175.931 3.327 RESID 571 (S): CA 59.930 59.930 61.435 -1.505 RESID 571 (S): CB 62.978 62.978 63.400 -0.422 RESID 571 (S): H 7.997 7.997 8.019 -0.022 RESID 572 (V): N 120.208 120.208 119.296 0.912 RESID 572 (V): HA 3.789 3.789 3.674 0.115 RESID 572 (V): C 176.245 176.245 176.682 -0.437 RESID 572 (V): CA 63.916 63.916 64.224 -0.308 RESID 572 (V): CB 31.337 31.337 31.869 -0.532 RESID 572 (V): H 8.615 8.615 8.114 0.501 RESID 573 (H): N 113.735 113.735 115.881 -2.146 RESID 573 (H): HA 5.102 5.102 4.719 0.383 RESID 573 (H): C 177.042 177.042 175.190 1.852 RESID 573 (H): CA 53.376 53.376 55.442 -2.066 RESID 573 (H): CB 28.210 28.210 30.529 -2.320 RESID 573 (H): H 7.067 7.067 7.463 -0.396 RESID 574 (S): N 112.537 112.537 113.152 -0.615 RESID 574 (S): HA 4.421 4.421 4.282 0.139 RESID 574 (S): C 174.525 174.525 173.799 0.726 RESID 574 (S): CA 58.054 58.054 59.384 -1.330 RESID 574 (S): CB 61.102 61.102 61.616 -0.514 RESID 574 (S): H 7.325 7.325 8.038 -0.713 RESID 575 (Q): N 117.032 117.032 117.554 -0.522 RESID 575 (Q): HA 4.659 4.659 4.568 0.091 RESID 575 (Q): C 173.993 173.993 173.665 0.328 RESID 575 (Q): CA 53.376 53.376 53.941 -0.565 RESID 575 (Q): CB 32.743 32.743 33.289 -0.546 RESID 575 (Q): H 7.480 7.480 7.288 0.192 RESID 576 (D): N 118.953 118.953 121.276 -2.323 RESID 576 (D): HA 4.992 4.992 4.961 0.031 RESID 576 (D): C 173.387 173.387 176.595 -3.208 RESID 576 (D): CA 50.094 50.094 50.223 -0.129 RESID 576 (D): CB 41.301 41.301 41.744 -0.443 RESID 576 (D): H 8.173 8.173 8.731 -0.558 RESID 577 (P): HA 4.629 4.629 4.465 0.164 RESID 577 (P): CA 63.212 63.212 64.581 -1.369 RESID 577 (P): CB 31.806 31.806 32.257 -0.451 RESID 578 (S): N 114.986 114.986 112.796 2.190 RESID 578 (S): HA 4.820 4.820 4.566 0.254 RESID 578 (S): C 176.301 176.301 175.605 0.696 RESID 578 (S): CA 58.054 58.054 57.665 0.389 RESID 578 (S): CB 63.447 63.447 63.466 -0.019 RESID 578 (S): H 8.387 8.387 8.435 -0.048 RESID 579 (G): N 111.279 111.279 109.541 1.738 RESID 579 (G): C 175.262 175.262 174.158 1.104 RESID 579 (G): CA 44.935 44.935 44.744 0.191 RESID 579 (G): H 8.554 8.554 7.587 0.967 RESID 580 (D): N 121.402 121.402 119.143 2.259 RESID 580 (D): HA 4.700 4.700 4.758 -0.058 RESID 580 (D): C 174.329 174.329 176.499 -2.170 RESID 580 (D): CA 53.845 53.845 54.188 -0.343 RESID 580 (D): CB 40.012 40.012 40.735 -0.723 RESID 580 (D): H 8.386 8.386 8.378 0.008 RESID 581 (S): N 115.668 115.668 116.024 -0.356 RESID 581 (S): HA 4.421 4.421 4.439 -0.018 RESID 581 (S): C 176.108 176.108 173.664 2.444 RESID 581 (S): CA 58.054 58.054 58.817 -0.763 RESID 581 (S): CB 63.212 63.212 64.055 -0.843 RESID 581 (S): H 8.015 8.015 8.289 -0.274 RESID 582 (K): N 120.544 120.544 119.644 0.900 RESID 582 (K): HA 4.329 4.329 3.912 0.417 RESID 582 (K): C 174.302 174.302 175.544 -1.242 RESID 582 (K): CA 55.944 55.944 56.684 -0.740 RESID 582 (K): CB 30.868 30.868 30.354 0.514 RESID 582 (K): H 8.453 8.453 8.299 0.154 RESID 583 (L): N 119.514 119.514 118.127 1.387 RESID 583 (L): HA 4.458 4.458 4.405 0.053 RESID 583 (L): C 176.924 176.924 175.125 1.799 RESID 583 (L): CA 54.303 54.303 54.469 -0.166 RESID 583 (L): CB 43.060 43.060 42.044 1.016 RESID 583 (L): H 8.391 8.391 8.292 0.099 RESID 584 (Y): N 115.291 115.291 114.209 1.082 RESID 584 (Y): HA 5.714 5.714 5.576 0.138 RESID 584 (Y): C 175.675 175.675 173.780 1.895 RESID 584 (Y): CA 54.303 54.303 54.677 -0.374 RESID 584 (Y): CB 42.420 42.420 41.751 0.669 RESID 584 (Y): H 7.625 7.625 6.998 0.627 RESID 585 (R): N 120.321 120.321 122.383 -2.062 RESID 585 (R): HA 4.407 4.407 4.737 -0.330 RESID 585 (R): C 172.342 172.342 174.149 -1.807 RESID 585 (R): CA 53.376 53.376 54.515 -1.139 RESID 585 (R): CB 33.916 33.916 34.196 -0.280 RESID 585 (R): H 9.141 9.141 8.999 0.142 RESID 586 (L): N 129.013 129.013 129.278 -0.265 RESID 586 (L): HA 4.768 4.768 4.768 0.000 RESID 586 (L): C 173.449 173.449 175.294 -1.845 RESID 586 (L): CA 52.438 52.438 53.852 -1.414 RESID 586 (L): CB 41.653 41.653 42.691 -1.038 RESID 586 (L): H 8.581 8.581 8.800 -0.219 RESID 587 (H): N 127.447 127.447 126.505 0.942 RESID 587 (H): HA 4.650 4.650 4.861 -0.211 RESID 587 (H): C 175.512 175.512 173.702 1.810 RESID 587 (H): CA 55.544 55.544 54.147 1.397 RESID 587 (H): CB 29.930 29.930 30.619 -0.689 RESID 587 (H): H 9.132 9.132 8.654 0.478 RESID 588 (P): HA 4.441 4.441 4.377 0.064 RESID 588 (P): CA 62.509 62.509 63.164 -0.655 RESID 588 (P): CB 31.688 31.688 33.183 -1.495 RESID 589 (C): N 124.057 124.057 120.613 3.444 RESID 589 (C): HA 4.275 4.275 4.475 -0.200 RESID 589 (C): C 174.401 174.401 174.801 -0.400 RESID 589 (C): CA 58.289 58.289 58.102 0.187 RESID 589 (C): CB 26.413 26.413 28.718 -2.305 RESID 589 (C): H 9.475 9.475 8.551 0.924 RESID 590 (R): N 130.942 130.942 127.348 3.594 RESID 590 (R): HA 4.689 4.689 4.570 0.119 RESID 590 (R): C 175.091 175.091 177.358 -2.267 RESID 590 (R): CA 55.241 55.241 56.113 -0.872 RESID 590 (R): CB 30.633 30.633 31.357 -0.724 RESID 590 (R): H 7.227 7.227 9.141 -1.914 RESID 591 (S): N 117.243 117.243 116.459 0.784 RESID 591 (S): HA 4.342 4.342 4.345 -0.003 RESID 591 (S): C 178.367 178.367 174.734 3.633 RESID 591 (S): CA 59.695 59.695 61.002 -1.307 RESID 591 (S): CB 61.923 61.923 64.078 -2.155 RESID 591 (S): H 9.571 9.571 8.925 0.646 RESID 592 (L): N 121.308 121.308 117.270 4.038 RESID 592 (L): HA 4.778 4.778 4.731 0.047 RESID 592 (L): C 173.260 173.260 175.331 -2.071 RESID 592 (L): CA 52.846 52.846 53.387 -0.541 RESID 592 (L): CB 45.404 45.404 43.939 1.465 RESID 592 (L): H 7.369 7.369 7.280 0.089 RESID 593 (Q): N 122.109 122.109 120.162 1.947 RESID 593 (Q): HA 4.564 4.564 4.389 0.175 RESID 593 (Q): C 175.827 175.827 175.304 0.523 RESID 593 (Q): CA 54.303 54.303 55.989 -1.686 RESID 593 (Q): CB 26.882 26.882 28.267 -1.385 RESID 593 (Q): H 8.599 8.599 8.340 0.259 RESID 594 (I): N 118.085 118.085 120.397 -2.312 RESID 594 (I): HA 4.755 4.755 4.591 0.164 RESID 594 (I): C 175.093 175.093 174.549 0.544 RESID 594 (I): CA 58.831 58.831 58.952 -0.121 RESID 594 (I): CB 42.591 42.591 41.328 1.263 RESID 594 (I): H 7.635 7.635 8.106 -0.471 RESID 595 (R): N 123.800 123.800 121.342 2.458 RESID 595 (R): HA 4.038 4.038 4.275 -0.237 RESID 595 (R): C 175.440 175.440 175.818 -0.378 RESID 595 (R): CA 56.386 56.386 55.901 0.485 RESID 595 (R): CB 30.516 30.516 30.519 -0.003 RESID 595 (R): H 9.075 9.075 8.218 0.857 RESID 596 (Q): N 124.290 124.290 122.849 1.441 RESID 596 (Q): HA 4.420 4.420 4.366 0.054 RESID 596 (Q): C 174.630 174.630 174.926 -0.296 RESID 596 (Q): CA 52.907 52.907 54.404 -1.497 RESID 596 (Q): CB 30.164 30.164 28.629 1.535 RESID 596 (Q): H 8.495 8.495 8.419 0.076 RESID 597 (Y): N 121.829 121.829 121.818 0.011 RESID 597 (Y): HA 4.767 4.767 4.201 0.566 RESID 597 (Y): C 175.453 175.453 176.823 -1.370 RESID 597 (Y): CA 57.467 57.467 58.179 -0.712 RESID 597 (Y): CB 38.839 38.839 38.635 0.204 RESID 597 (Y): H 7.966 7.966 8.183 -0.217 RESID 598 (A): N 129.272 129.272 125.578 3.694 RESID 598 (A): HA 4.191 4.191 4.112 0.079 RESID 598 (A): C 177.425 177.425 177.359 0.066 RESID 598 (A): CA 54.040 54.040 54.260 -0.220 RESID 598 (A): CB 17.749 17.749 18.427 -0.678 RESID 598 (A): H 9.540 9.540 8.857 0.683 RESID 599 (Y): N 115.845 115.845 112.013 3.832 RESID 599 (Y): HA 4.560 4.560 4.475 0.085 RESID 599 (Y): C 173.276 173.276 175.753 -2.477 RESID 599 (Y): CA 58.172 58.172 58.937 -0.765 RESID 599 (Y): CB 36.432 36.432 37.962 -1.530 RESID 599 (Y): H 8.496 8.496 7.657 0.839 RESID 600 (L): N 120.764 120.764 117.816 2.948 RESID 600 (L): HA 4.260 4.260 4.324 -0.064 RESID 600 (L): C 176.164 176.164 178.231 -2.067 RESID 600 (L): CA 54.303 54.303 54.871 -0.568 RESID 600 (L): CB 41.419 41.419 41.688 -0.269 RESID 600 (L): H 7.299 7.299 7.247 0.052 RESID 601 (S): N 114.419 114.419 113.572 0.847 RESID 601 (S): HA 4.418 4.418 4.341 0.077 RESID 601 (S): C 177.754 177.754 174.508 3.246 RESID 601 (S): CA 58.054 58.054 58.934 -0.880 RESID 601 (S): CB 63.212 63.212 63.531 -0.319 RESID 601 (S): H 7.896 7.896 7.612 0.284 RESID 602 (D): N 122.293 122.293 121.329 0.964 RESID 602 (D): HA 4.651 4.651 4.565 0.086 RESID 602 (D): C 174.087 174.087 176.011 -1.924 RESID 602 (D): CA 53.845 53.845 54.867 -1.022 RESID 602 (D): CB 40.481 40.481 41.782 -1.301 RESID 602 (D): H 8.257 8.257 7.975 0.282 RESID 603 (R): N 121.398 121.398 121.824 -0.426 RESID 603 (R): HA 4.454 4.454 4.520 -0.066 RESID 603 (R): C 176.111 176.111 175.591 0.520 RESID 603 (R): CA 55.241 55.241 55.897 -0.656 RESID 603 (R): CB 30.164 30.164 30.603 -0.439 RESID 603 (R): H 8.234 8.234 8.620 -0.386 N HA C CA CB H RESID 474 (K): 2.288 -0.071 -1.222 -0.192 -0.872 0.133 RESID 475 (R): 0.598 -0.112 1.845 0.116 -1.770 0.109 RESID 476 (M): -2.476 -0.244 1.093 -1.010 -1.377 -0.016 RESID 477 (K): 0.891 -0.165 0.604 -0.409 0.113 0.043 RESID 478 (V): 5.837 -0.300 1.191 1.563 -1.994 0.725 RESID 479 (K): 3.963 -0.005 -0.417 -0.372 -0.943 0.339 RESID 480 (H): 1.404 -0.095 0.964 -0.957 -2.930 0.042 RESID 481 (D): ----- -0.157 -1.640 -0.943 -1.024 ----- RESID 482 (D): 0.528 0.376 -0.070 -0.669 -0.125 -0.256 RESID 483 (H): 0.671 0.548 2.455 -0.077 0.552 0.603 RESID 484 (Y): 1.766 0.078 6.332 -1.126 -0.698 -0.275 RESID 485 (E): -1.270 -0.019 -1.569 -0.757 -0.381 0.137 RESID 486 (L): -1.265 -0.078 0.740 -0.659 0.636 0.021 RESID 487 (I): -2.409 0.552 -0.962 -1.710 -0.936 0.045 RESID 488 (V): 0.771 0.175 1.748 0.117 -0.709 0.766 RESID 489 (D): -0.096 0.073 -0.690 -0.104 -1.198 0.256 RESID 490 (G): -1.931 ----- 1.844 -0.184 ----- 0.096 RESID 491 (R): 0.490 0.167 -1.896 -1.533 0.683 0.297 RESID 492 (V): -0.400 0.366 -1.828 -0.608 0.184 -0.298 RESID 493 (Y): -1.628 -0.080 -0.771 2.619 -0.173 0.343 RESID 494 (Y): 1.560 -0.425 -1.606 0.177 -0.898 0.037 RESID 495 (I): 1.533 -0.094 -0.849 -1.544 -3.340 -0.052 RESID 496 (C): -0.380 -0.173 -0.892 1.619 1.110 0.444 RESID 497 (I): 3.201 -0.026 1.067 -1.062 1.707 -0.118 RESID 498 (V): 1.992 0.185 -1.289 -0.898 0.980 0.722 RESID 499 (C): 5.582 0.310 2.156 0.501 2.089 0.281 RESID 500 (K): -1.258 0.242 0.465 0.351 -1.442 -0.066 RESID 501 (R): 1.600 -0.076 0.144 2.581 -1.525 0.237 RESID 502 (S): -5.234 0.388 1.122 -1.845 1.085 -0.686 RESID 503 (Y): -3.024 0.390 -2.457 0.330 0.824 0.152 RESID 504 (V): -1.089 0.364 0.624 -1.578 0.740 1.303 RESID 505 (C): -2.207 0.203 1.457 -1.033 6.977 -0.299 RESID 506 (L): 5.223 -0.218 -3.271 -1.481 -1.785 -0.101 RESID 507 (T): -1.807 -0.048 1.910 -2.020 -1.370 -0.189 RESID 508 (S): 0.105 0.115 2.403 -1.680 0.310 -0.176 RESID 509 (L): 3.579 -0.253 -0.986 -0.607 -2.678 -0.104 RESID 510 (R): 1.605 -0.120 -0.580 3.623 -0.200 -0.363 RESID 511 (R): 2.527 0.132 -0.133 0.083 -0.302 -0.075 RESID 512 (H): -1.828 -0.028 0.932 -1.224 -2.527 -0.099 RESID 513 (F): -2.450 -0.324 -0.573 -0.503 0.035 0.070 RESID 514 (N): -4.698 0.651 -1.054 -0.760 1.637 0.963 RESID 515 (I): -4.224 -0.236 0.262 -0.105 -0.332 0.059 RESID 516 (H): -4.517 0.193 -1.306 -3.717 -2.578 -0.384 RESID 517 (S): -1.182 0.024 1.667 -0.687 -0.893 -0.002 RESID 518 (W): 2.639 -0.422 -1.306 -0.925 -0.829 1.609 RESID 519 (E): 4.824 -0.062 -1.236 0.629 -0.356 -0.090 RESID 520 (K): -1.151 0.153 3.512 -0.940 0.199 1.116 RESID 521 (K): -4.681 0.310 -0.500 -1.221 1.429 -0.045 RESID 522 (Y): -4.631 0.091 1.122 -0.458 -1.222 -0.769 RESID 523 (P): ----- 0.167 ----- -0.429 -0.645 ----- RESID 524 (C): 1.997 -0.192 0.505 1.858 -0.182 0.489 RESID 525 (R): 5.208 0.076 -1.252 0.687 -2.425 0.065 RESID 526 (Y): 6.383 0.182 0.617 -0.228 -0.456 1.941 RESID 527 (C): 7.393 0.224 1.241 1.786 -1.239 0.820 RESID 528 (E): -2.726 0.222 -2.893 1.016 0.409 0.101 RESID 529 (K): 3.978 -0.116 2.246 0.913 -0.004 1.157 RESID 530 (V): -1.577 0.273 -0.292 -0.830 0.290 -0.047 RESID 531 (F): -3.299 ----- -0.353 0.618 0.660 -0.415 RESID 532 (P): ----- 0.350 ----- -0.780 -1.940 ----- RESID 533 (L): 4.406 -0.114 -1.593 1.985 -0.868 -0.847 RESID 534 (A): 0.548 -0.332 -3.275 -0.396 0.940 -0.283 RESID 535 (E): 1.194 0.651 1.753 -0.579 ----- 0.838 RESID 536 (Y): -5.128 0.259 -0.170 -2.045 -1.763 -1.437 RESID 537 (R): 0.019 -0.480 1.189 -1.144 -2.946 -0.545 RESID 538 (T): 3.018 -0.092 0.665 -0.966 -1.436 0.081 RESID 539 (K): -2.860 -0.057 -2.685 -1.590 0.109 -0.540 RESID 540 (H): -1.169 0.685 1.978 -0.586 -1.354 -0.559 RESID 541 (E): 2.883 0.110 -0.889 2.243 0.099 1.013 RESID 542 (I): 1.577 0.503 1.710 -2.967 -1.438 0.095 RESID 543 (H): 0.727 -0.070 1.030 -0.417 -2.205 0.077 RESID 544 (H): -0.678 -0.050 1.081 -0.695 7.101 0.219 RESID 545 (T): -0.702 -0.062 1.282 -0.876 -0.938 -0.025 RESID 546 (G): 2.520 ----- 3.582 -0.490 ----- 0.636 RESID 547 (E): 3.004 -0.129 -2.572 -0.390 -0.593 -0.342 RESID 548 (R): 0.275 -0.067 -0.590 -0.941 -0.427 0.297 RESID 549 (R): 0.927 -0.034 -0.773 -0.814 1.914 1.309 RESID 550 (Y): -3.770 ----- 1.176 0.364 1.933 0.094 RESID 551 (Q): 0.547 0.607 0.433 -1.046 0.262 0.407 RESID 552 (C): 0.078 -0.342 -0.642 0.754 3.731 0.165 RESID 553 (L): 1.957 0.348 -0.409 -1.644 -1.211 -0.205 RESID 554 (A): 3.301 0.205 -0.280 -0.619 -1.953 0.480 RESID 555 (C): -0.040 0.259 2.464 0.302 2.419 -0.131 RESID 556 (G): 3.353 ----- 2.226 0.488 ----- -0.769 RESID 557 (K): 1.315 -0.042 -1.346 1.203 0.479 0.469 RESID 558 (S): -1.766 0.286 0.985 -0.669 -0.264 -0.417 RESID 559 (F): -2.667 -0.009 -2.256 -0.304 2.195 0.499 RESID 560 (I): -1.475 0.258 0.821 -1.215 1.082 0.719 RESID 561 (N): 0.834 -0.054 1.259 -0.888 0.242 -0.174 RESID 562 (Y): -2.015 ----- -3.937 -2.129 0.154 -0.170 RESID 563 (Q): 1.326 -0.218 -1.935 1.432 -2.195 0.182 RESID 564 (F): -1.123 0.307 1.883 -1.021 -0.111 0.031 RESID 565 (M): 0.874 0.689 0.951 -1.216 ----- -0.563 RESID 566 (S): 1.253 -0.114 0.344 -0.705 -0.719 0.738 RESID 567 (S): -3.070 0.206 0.583 -0.549 -1.326 0.092 RESID 568 (H): -1.064 0.098 0.364 -0.660 -2.215 -0.490 RESID 569 (I): 0.858 -0.138 -2.410 1.302 -0.697 0.412 RESID 570 (K): -1.237 0.070 -0.371 -0.021 0.212 0.190 RESID 571 (S): -1.993 0.084 3.327 -1.505 -0.422 -0.022 RESID 572 (V): 0.912 0.115 -0.437 -0.308 -0.532 0.501 RESID 573 (H): -2.146 0.383 1.852 -2.066 -2.320 -0.396 RESID 574 (S): -0.615 0.139 0.726 -1.330 -0.514 -0.713 RESID 575 (Q): -0.522 0.091 0.328 -0.565 -0.546 0.192 RESID 576 (D): -2.323 0.031 -3.208 -0.129 -0.443 -0.558 RESID 577 (P): ----- 0.164 ----- -1.369 -0.451 ----- RESID 578 (S): 2.190 0.254 0.696 0.389 -0.019 -0.048 RESID 579 (G): 1.738 ----- 1.104 0.191 ----- 0.967 RESID 580 (D): 2.259 -0.058 -2.170 -0.343 -0.723 0.008 RESID 581 (S): -0.356 -0.018 2.444 -0.763 -0.843 -0.274 RESID 582 (K): 0.900 0.417 -1.242 -0.740 0.514 0.154 RESID 583 (L): 1.387 0.053 1.799 -0.166 1.016 0.099 RESID 584 (Y): 1.082 0.138 1.895 -0.374 0.669 0.627 RESID 585 (R): -2.062 -0.330 -1.807 -1.139 -0.280 0.142 RESID 586 (L): -0.265 0.000 -1.845 -1.414 -1.038 -0.219 RESID 587 (H): 0.942 -0.211 1.810 1.397 -0.689 0.478 RESID 588 (P): ----- 0.064 ----- -0.655 -1.495 ----- RESID 589 (C): 3.444 -0.200 -0.400 0.187 -2.305 0.924 RESID 590 (R): 3.594 0.119 -2.267 -0.872 -0.724 -1.914 RESID 591 (S): 0.784 -0.003 3.633 -1.307 -2.155 0.646 RESID 592 (L): 4.038 0.047 -2.071 -0.541 1.465 0.089 RESID 593 (Q): 1.947 0.175 0.523 -1.686 -1.385 0.259 RESID 594 (I): -2.312 0.164 0.544 -0.121 1.263 -0.471 RESID 595 (R): 2.458 -0.237 -0.378 0.485 -0.003 0.857 RESID 596 (Q): 1.441 0.054 -0.296 -1.497 1.535 0.076 RESID 597 (Y): 0.011 0.566 -1.370 -0.712 0.204 -0.217 RESID 598 (A): 3.694 0.079 0.066 -0.220 -0.678 0.683 RESID 599 (Y): 3.832 0.085 -2.477 -0.765 -1.530 0.839 RESID 600 (L): 2.948 -0.064 -2.067 -0.568 -0.269 0.052 RESID 601 (S): 0.847 0.077 3.246 -0.880 -0.319 0.284 RESID 602 (D): 0.964 0.086 -1.924 -1.022 -1.301 0.282 RESID 603 (R): -0.426 -0.066 0.520 -0.656 -0.439 -0.386 DATA CS_STAT_INFO N RMS: 2.609 ppm Count: 125 Average Difference: -0.425 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 132 Average Difference: -0.085 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 1.732 ppm Count: 126 Average Difference: -0.084 +/- 1.737 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 131 Average Difference: 0.425 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.591 ppm Count: 125 Average Difference: 0.321 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 125 Average Difference: -0.121 +/- 0.550 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 4.774 0.041 RESID 473 (N): CA 52.204 52.204 52.689 -0.485 RESID 473 (N): CB 38.371 38.371 39.665 -1.294 RESID 474 (K): N 122.150 122.150 121.352 0.798 RESID 474 (K): HA 4.375 4.375 4.505 -0.130 RESID 474 (K): C 174.965 174.965 176.443 -1.478 RESID 474 (K): CA 55.944 55.944 55.892 0.053 RESID 474 (K): CB 32.405 32.405 32.569 -0.164 RESID 474 (K): H 8.586 8.586 8.524 0.062 RESID 475 (R): N 122.278 122.278 124.586 -2.308 RESID 475 (R): HA 4.374 4.374 4.475 -0.101 RESID 475 (R): C 176.695 176.695 176.306 0.389 RESID 475 (R): CA 55.944 55.944 55.954 -0.010 RESID 475 (R): CB 30.164 30.164 30.933 -0.769 RESID 475 (R): H 8.662 8.662 8.559 0.103 RESID 476 (M): N 122.046 122.046 121.304 0.742 RESID 476 (M): HA 4.496 4.496 4.676 -0.180 RESID 476 (M): C 176.359 176.359 175.033 1.326 RESID 476 (M): CA 54.537 54.537 55.449 -0.912 RESID 476 (M): CB 32.509 32.509 32.579 -0.070 RESID 476 (M): H 8.490 8.490 8.357 0.134 RESID 477 (K): N 123.768 123.768 123.765 0.003 RESID 477 (K): HA 4.384 4.384 4.513 -0.129 RESID 477 (K): C 176.015 176.015 175.264 0.751 RESID 477 (K): CA 55.834 55.834 55.777 0.057 RESID 477 (K): CB 32.107 32.107 32.741 -0.634 RESID 477 (K): H 8.472 8.472 8.015 0.457 RESID 478 (V): N 122.460 122.460 118.334 4.126 RESID 478 (V): HA 4.054 4.054 4.407 -0.353 RESID 478 (V): C 176.320 176.320 174.906 1.414 RESID 478 (V): CA 61.337 61.337 61.238 0.099 RESID 478 (V): CB 32.275 32.275 33.282 -1.007 RESID 478 (V): H 8.230 8.230 7.867 0.363 RESID 479 (K): N 126.119 126.119 120.754 5.365 RESID 479 (K): HA 4.365 4.365 4.430 -0.065 RESID 479 (K): C 175.605 175.605 175.457 0.148 RESID 479 (K): CA 55.006 55.006 56.012 -1.006 RESID 479 (K): CB 32.098 32.098 32.909 -0.811 RESID 479 (K): H 8.453 8.453 8.218 0.235 RESID 480 (H): N 121.065 121.065 119.465 1.600 RESID 480 (H): HA 4.713 4.713 4.742 -0.029 RESID 480 (H): C 175.937 175.937 173.809 2.128 RESID 480 (H): CA 54.537 54.537 55.470 -0.933 RESID 480 (H): CB 30.047 30.047 31.988 -1.941 RESID 480 (H): H 8.559 8.559 8.277 0.282 RESID 481 (D): HA 4.392 4.392 4.581 -0.189 RESID 481 (D): C 174.413 174.413 175.527 -1.114 RESID 481 (D): CA 52.907 52.907 54.204 -1.297 RESID 481 (D): CB 39.543 39.543 41.225 -1.682 RESID 482 (D): N 118.362 118.362 117.896 0.466 RESID 482 (D): HA 4.710 4.710 4.313 0.397 RESID 482 (D): C 175.104 175.104 174.979 0.125 RESID 482 (D): CA 53.376 53.376 53.756 -0.380 RESID 482 (D): CB 39.308 39.308 40.218 -0.910 RESID 482 (D): H 8.216 8.216 8.320 -0.104 RESID 483 (H): N 113.578 113.578 113.715 -0.137 RESID 483 (H): HA 5.886 5.886 5.208 0.678 RESID 483 (H): C 175.274 175.274 173.014 2.260 RESID 483 (H): CA 55.241 55.241 55.334 -0.093 RESID 483 (H): CB 32.040 32.040 31.463 0.577 RESID 483 (H): H 7.692 7.692 7.192 0.500 RESID 484 (Y): N 116.271 116.271 114.728 1.543 RESID 484 (Y): HA 5.003 5.003 4.932 0.071 RESID 484 (Y): C 180.038 180.038 173.925 6.113 RESID 484 (Y): CA 55.241 55.241 55.796 -0.555 RESID 484 (Y): CB 39.777 39.777 40.707 -0.930 RESID 484 (Y): H 8.493 8.493 8.711 -0.218 RESID 485 (E): N 120.840 120.840 121.706 -0.866 RESID 485 (E): HA 5.301 5.301 5.330 -0.029 RESID 485 (E): C 174.101 174.101 175.710 -1.609 RESID 485 (E): CA 54.772 54.772 55.645 -0.873 RESID 485 (E): CB 31.337 31.337 31.729 -0.392 RESID 485 (E): H 8.873 8.873 8.740 0.133 RESID 486 (L): N 125.807 125.807 126.678 -0.871 RESID 486 (L): HA 4.762 4.762 4.845 -0.083 RESID 486 (L): C 175.613 175.613 174.867 0.746 RESID 486 (L): CA 53.645 53.645 54.450 -0.805 RESID 486 (L): CB 45.873 45.873 45.413 0.459 RESID 486 (L): H 8.957 8.957 9.004 -0.047 RESID 487 (I): N 125.332 125.332 127.624 -2.292 RESID 487 (I): HA 5.007 5.007 4.495 0.512 RESID 487 (I): C 174.543 174.543 175.580 -1.037 RESID 487 (I): CA 59.695 59.695 61.315 -1.620 RESID 487 (I): CB 37.433 37.433 38.226 -0.793 RESID 487 (I): H 8.549 8.549 8.474 0.075 RESID 488 (V): N 129.307 129.307 127.864 1.443 RESID 488 (V): HA 4.304 4.304 4.146 0.158 RESID 488 (V): C 176.678 176.678 175.215 1.463 RESID 488 (V): CA 60.868 60.868 60.787 0.081 RESID 488 (V): CB 33.681 33.681 34.739 -1.058 RESID 488 (V): H 9.456 9.456 8.617 0.839 RESID 489 (D): N 128.884 128.884 127.341 1.543 RESID 489 (D): HA 4.301 4.301 4.249 0.052 RESID 489 (D): C 176.084 176.084 177.085 -1.001 RESID 489 (D): CA 54.537 54.537 54.710 -0.173 RESID 489 (D): CB 39.074 39.074 40.441 -1.367 RESID 489 (D): H 9.144 9.144 9.091 0.053 RESID 490 (G): N 102.410 102.410 102.361 0.049 RESID 490 (G): C 175.998 175.998 173.949 2.049 RESID 490 (G): CA 44.818 44.818 45.447 -0.629 RESID 490 (G): H 8.210 8.210 8.347 -0.137 RESID 491 (R): N 122.605 122.605 120.288 2.317 RESID 491 (R): HA 4.597 4.597 4.653 -0.056 RESID 491 (R): C 173.256 173.256 175.093 -1.837 RESID 491 (R): CA 53.610 53.610 54.276 -0.666 RESID 491 (R): CB 32.040 32.040 32.146 -0.106 RESID 491 (R): H 7.938 7.938 7.833 0.105 RESID 492 (V): N 123.769 123.769 124.032 -0.263 RESID 492 (V): HA 4.128 4.128 3.799 0.329 RESID 492 (V): C 173.470 173.470 175.218 -1.748 RESID 492 (V): CA 62.210 62.210 62.366 -0.156 RESID 492 (V): CB 32.040 32.040 31.376 0.664 RESID 492 (V): H 8.157 8.157 8.569 -0.412 RESID 493 (Y): N 124.842 124.842 126.655 -1.813 RESID 493 (Y): HA 4.632 4.632 4.773 -0.141 RESID 493 (Y): C 174.288 174.288 175.221 -0.933 RESID 493 (Y): CA 56.308 56.308 53.906 2.402 RESID 493 (Y): CB 40.481 40.481 40.449 0.032 RESID 493 (Y): H 8.981 8.981 8.713 0.268 RESID 494 (Y): N 120.511 120.511 119.166 1.345 RESID 494 (Y): HA 4.763 4.763 5.237 -0.474 RESID 494 (Y): C 173.811 173.811 175.456 -1.645 RESID 494 (Y): CA 56.764 56.764 56.563 0.201 RESID 494 (Y): CB 38.722 38.722 39.783 -1.061 RESID 494 (Y): H 9.235 9.235 9.178 0.057 RESID 495 (I): N 124.930 124.930 122.720 2.210 RESID 495 (I): HA 4.780 4.780 4.841 -0.061 RESID 495 (I): C 174.764 174.764 175.537 -0.773 RESID 495 (I): CA 57.714 57.714 59.206 -1.492 RESID 495 (I): CB 36.729 36.729 40.567 -3.838 RESID 495 (I): H 9.136 9.136 9.191 -0.055 RESID 496 (C): N 127.535 127.535 127.764 -0.229 RESID 496 (C): HA 4.745 4.745 4.890 -0.145 RESID 496 (C): C 176.128 176.128 177.021 -0.893 RESID 496 (C): CA 60.574 60.574 58.984 1.590 RESID 496 (C): CB 29.227 29.227 27.919 1.308 RESID 496 (C): H 9.016 9.016 8.659 0.357 RESID 497 (I): N 129.645 129.645 126.553 3.092 RESID 497 (I): HA 4.176 4.176 4.195 -0.019 RESID 497 (I): C 177.925 177.925 176.820 1.105 RESID 497 (I): CA 63.447 63.447 64.529 -1.082 RESID 497 (I): CB 39.543 39.543 37.828 1.715 RESID 497 (I): H 8.295 8.295 8.376 -0.081 RESID 498 (V): N 123.791 123.791 121.757 2.034 RESID 498 (V): HA 3.939 3.939 3.761 0.178 RESID 498 (V): C 176.127 176.127 177.410 -1.283 RESID 498 (V): CA 64.619 64.619 65.499 -0.880 RESID 498 (V): CB 32.275 32.275 31.315 0.960 RESID 498 (V): H 8.993 8.993 8.323 0.670 RESID 499 (C): N 117.267 117.267 111.733 5.534 RESID 499 (C): HA 5.157 5.157 4.861 0.296 RESID 499 (C): C 177.106 177.106 174.954 2.152 RESID 499 (C): CA 57.820 57.820 57.364 0.456 RESID 499 (C): CB 31.571 31.571 29.519 2.052 RESID 499 (C): H 8.307 8.307 8.049 0.258 RESID 500 (K): N 117.950 117.950 118.733 -0.783 RESID 500 (K): HA 4.306 4.306 4.080 0.226 RESID 500 (K): C 175.869 175.869 175.508 0.361 RESID 500 (K): CA 57.585 57.585 57.232 0.353 RESID 500 (K): CB 28.289 28.289 29.686 -1.397 RESID 500 (K): H 8.169 8.169 8.233 -0.064 RESID 501 (R): N 121.270 121.270 119.845 1.425 RESID 501 (R): HA 4.090 4.090 4.182 -0.092 RESID 501 (R): C 175.587 175.587 175.802 -0.215 RESID 501 (R): CA 58.289 58.289 56.061 2.228 RESID 501 (R): CB 29.694 29.694 31.079 -1.385 RESID 501 (R): H 8.071 8.071 7.766 0.305 RESID 502 (S): N 112.997 112.997 117.815 -4.818 RESID 502 (S): HA 5.003 5.003 4.716 0.287 RESID 502 (S): C 174.417 174.417 173.241 1.176 RESID 502 (S): CA 55.475 55.475 57.327 -1.852 RESID 502 (S): CB 65.088 65.088 64.451 0.637 RESID 502 (S): H 7.553 7.553 8.241 -0.688 RESID 503 (Y): N 121.115 121.115 121.954 -0.839 RESID 503 (Y): HA 4.996 4.996 4.610 0.386 RESID 503 (Y): C 173.707 173.707 175.464 -1.757 RESID 503 (Y): CA 57.585 57.585 57.841 -0.256 RESID 503 (Y): CB 42.244 42.244 41.940 0.304 RESID 503 (Y): H 8.958 8.958 8.594 0.364 RESID 504 (V): N 119.390 119.390 123.260 -3.870 RESID 504 (V): HA 4.376 4.376 4.085 0.291 RESID 504 (V): C 176.390 176.390 176.306 0.084 RESID 504 (V): CA 62.275 62.275 64.332 -2.057 RESID 504 (V): CB 33.025 33.025 32.334 0.691 RESID 504 (V): H 9.988 9.988 8.690 1.298 RESID 505 (C): N 113.800 113.800 115.980 -2.180 RESID 505 (C): HA 4.998 4.998 4.757 0.241 RESID 505 (C): C 176.603 176.603 175.086 1.517 RESID 505 (C): CA 56.647 56.647 57.193 -0.546 RESID 505 (C): CB 38.406 38.406 31.152 7.254 RESID 505 (C): H 7.518 7.518 7.860 -0.342 RESID 506 (L): N 129.535 129.535 122.715 6.820 RESID 506 (L): HA 3.325 3.325 3.823 -0.498 RESID 506 (L): C 174.727 174.727 177.954 -3.227 RESID 506 (L): CA 56.647 56.647 57.100 -0.453 RESID 506 (L): CB 39.308 39.308 41.378 -2.070 RESID 506 (L): H 8.602 8.602 8.563 0.039 RESID 507 (T): N 108.833 108.833 111.411 -2.578 RESID 507 (T): HA 3.820 3.820 3.921 -0.101 RESID 507 (T): C 178.905 178.905 176.376 2.529 RESID 507 (T): CA 64.150 64.150 65.517 -1.367 RESID 507 (T): CB 66.260 66.260 68.136 -1.876 RESID 507 (T): H 8.087 8.087 8.107 -0.020 RESID 508 (S): N 119.009 119.009 116.946 2.063 RESID 508 (S): HA 4.123 4.123 4.099 0.024 RESID 508 (S): C 178.467 178.467 176.076 2.391 RESID 508 (S): CA 59.461 59.461 60.757 -1.296 RESID 508 (S): CB 62.978 62.978 62.691 0.286 RESID 508 (S): H 7.230 7.230 8.245 -1.015 RESID 509 (L): N 127.365 127.365 123.979 3.386 RESID 509 (L): HA 3.216 3.216 3.322 -0.106 RESID 509 (L): C 176.740 176.740 177.780 -1.040 RESID 509 (L): CA 57.351 57.351 57.621 -0.270 RESID 509 (L): CB 39.074 39.074 41.728 -2.654 RESID 509 (L): H 7.114 7.114 6.984 0.130 RESID 510 (R): N 119.955 119.955 118.532 1.423 RESID 510 (R): HA 3.843 3.843 3.925 -0.082 RESID 510 (R): C 178.472 178.472 178.918 -0.446 RESID 510 (R): CA 61.766 61.766 57.454 4.312 RESID 510 (R): CB 28.992 28.992 28.720 0.272 RESID 510 (R): H 8.100 8.100 8.388 -0.288 RESID 511 (R): N 120.947 120.947 119.150 1.797 RESID 511 (R): HA 4.078 4.078 3.866 0.212 RESID 511 (R): C 178.262 178.262 178.739 -0.477 RESID 511 (R): CA 59.054 59.054 59.166 -0.112 RESID 511 (R): CB 29.695 29.695 29.903 -0.208 RESID 511 (R): H 7.802 7.802 7.879 -0.077 RESID 512 (H): N 116.820 116.820 119.482 -2.662 RESID 512 (H): HA 4.219 4.219 4.225 -0.006 RESID 512 (H): C 178.069 178.069 177.382 0.687 RESID 512 (H): CA 57.507 57.507 58.915 -1.408 RESID 512 (H): CB 27.390 27.390 29.556 -2.166 RESID 512 (H): H 7.809 7.809 7.954 -0.145 RESID 513 (F): N 118.415 118.415 119.729 -1.314 RESID 513 (F): HA 3.620 3.620 4.013 -0.393 RESID 513 (F): C 176.026 176.026 176.346 -0.320 RESID 513 (F): CA 61.102 61.102 61.374 -0.272 RESID 513 (F): CB 38.996 38.996 38.944 0.052 RESID 513 (F): H 8.898 8.898 8.880 0.018 RESID 514 (N): N 114.080 114.080 118.278 -4.198 RESID 514 (N): HA 4.988 4.988 4.355 0.633 RESID 514 (N): C 176.236 176.236 177.118 -0.882 RESID 514 (N): CA 55.006 55.006 55.494 -0.488 RESID 514 (N): CB 40.129 40.129 38.496 1.633 RESID 514 (N): H 8.678 8.678 7.663 1.015 RESID 515 (I): N 114.035 114.035 118.188 -4.153 RESID 515 (I): HA 2.997 2.997 3.172 -0.175 RESID 515 (I): C 176.292 176.292 175.916 0.376 RESID 515 (I): CA 63.447 63.447 63.336 0.111 RESID 515 (I): CB 37.198 37.198 37.511 -0.313 RESID 515 (I): H 7.919 7.919 7.754 0.165 RESID 516 (H): N 113.136 113.136 117.651 -4.515 RESID 516 (H): HA 4.767 4.767 4.555 0.212 RESID 516 (H): C 175.870 175.870 177.137 -1.267 RESID 516 (H): CA 54.542 54.542 58.261 -3.719 RESID 516 (H): CB 27.585 27.585 30.193 -2.608 RESID 516 (H): H 7.170 7.170 7.514 -0.344 RESID 517 (S): N 112.852 112.852 113.939 -1.087 RESID 517 (S): HA 4.359 4.359 4.333 0.026 RESID 517 (S): C 177.067 177.067 175.392 1.675 RESID 517 (S): CA 58.758 58.758 59.338 -0.580 RESID 517 (S): CB 63.447 63.447 64.300 -0.853 RESID 517 (S): H 7.886 7.886 7.765 0.121 RESID 518 (W): N 122.824 122.824 121.431 1.393 RESID 518 (W): HA 4.005 4.005 4.367 -0.362 RESID 518 (W): C 175.133 175.133 176.841 -1.708 RESID 518 (W): CA 57.820 57.820 58.514 -0.694 RESID 518 (W): CB 25.710 25.710 26.493 -0.783 RESID 518 (W): H 9.274 9.274 7.847 1.427 RESID 519 (E): N 119.673 119.673 116.961 2.712 RESID 519 (E): HA 4.042 4.042 4.142 -0.100 RESID 519 (E): C 175.353 175.353 176.390 -1.037 RESID 519 (E): CA 58.758 58.758 58.110 0.648 RESID 519 (E): CB 29.695 29.695 29.963 -0.268 RESID 519 (E): H 7.828 7.828 7.861 -0.033 RESID 520 (K): N 118.358 118.358 119.742 -1.384 RESID 520 (K): HA 4.544 4.544 4.384 0.160 RESID 520 (K): C 178.036 178.036 174.784 3.252 RESID 520 (K): CA 53.845 53.845 54.934 -1.089 RESID 520 (K): CB 34.385 34.385 34.357 0.028 RESID 520 (K): H 9.085 9.085 7.968 1.117 RESID 521 (K): N 118.859 118.859 121.993 -3.134 RESID 521 (K): HA 4.658 4.658 4.584 0.074 RESID 521 (K): C 175.168 175.168 176.000 -0.832 RESID 521 (K): CA 54.537 54.537 54.380 0.157 RESID 521 (K): CB 35.323 35.323 33.145 2.178 RESID 521 (K): H 8.238 8.238 8.258 -0.020 RESID 522 (Y): N 117.305 117.305 121.653 -4.348 RESID 522 (Y): HA 5.028 5.028 4.890 0.138 RESID 522 (Y): C 175.016 175.016 174.203 0.813 RESID 522 (Y): CA 54.537 54.537 55.224 -0.687 RESID 522 (Y): CB 37.198 37.198 38.824 -1.626 RESID 522 (Y): H 7.788 7.788 8.505 -0.717 RESID 523 (P): HA 5.026 5.026 5.068 -0.042 RESID 523 (P): CA 61.806 61.806 62.360 -0.554 RESID 523 (P): CB 31.839 31.839 32.325 -0.486 RESID 524 (C): N 126.569 126.569 124.410 2.159 RESID 524 (C): HA 4.739 4.739 4.659 0.080 RESID 524 (C): C 176.841 176.841 176.350 0.491 RESID 524 (C): CA 60.290 60.290 57.957 2.333 RESID 524 (C): CB 29.344 29.344 29.874 -0.530 RESID 524 (C): H 9.210 9.210 8.846 0.364 RESID 525 (R): N 130.294 130.294 125.604 4.690 RESID 525 (R): HA 4.285 4.285 4.182 0.103 RESID 525 (R): C 176.390 176.390 177.086 -0.696 RESID 525 (R): CA 58.043 58.043 57.948 0.095 RESID 525 (R): CB 27.576 27.576 30.114 -2.538 RESID 525 (R): H 9.724 9.724 9.374 0.350 RESID 526 (Y): N 122.622 122.622 118.874 3.748 RESID 526 (Y): HA 4.517 4.517 4.363 0.154 RESID 526 (Y): C 176.659 176.659 175.867 0.792 RESID 526 (Y): CA 58.054 58.054 58.356 -0.302 RESID 526 (Y): CB 37.628 37.628 38.239 -0.612 RESID 526 (Y): H 10.439 10.439 7.982 2.457 RESID 527 (C): N 122.873 122.873 116.383 6.490 RESID 527 (C): HA 5.153 5.153 4.925 0.228 RESID 527 (C): C 175.243 175.243 175.265 -0.022 RESID 527 (C): CA 58.148 58.148 56.290 1.858 RESID 527 (C): CB 30.164 30.164 31.628 -1.464 RESID 527 (C): H 8.462 8.462 7.735 0.727 RESID 528 (E): N 115.906 115.906 119.152 -3.246 RESID 528 (E): HA 4.453 4.453 4.158 0.295 RESID 528 (E): C 173.484 173.484 175.521 -2.037 RESID 528 (E): CA 57.390 57.390 56.430 0.960 RESID 528 (E): CB 29.608 29.608 27.955 1.653 RESID 528 (E): H 8.704 8.704 8.680 0.024 RESID 529 (K): N 125.068 125.068 121.422 3.646 RESID 529 (K): HA 4.041 4.041 4.323 -0.282 RESID 529 (K): C 176.881 176.881 174.661 2.220 RESID 529 (K): CA 57.585 57.585 56.183 1.402 RESID 529 (K): CB 33.212 33.212 33.725 -0.513 RESID 529 (K): H 8.696 8.696 7.491 1.205 RESID 530 (V): N 119.525 119.525 123.139 -3.614 RESID 530 (V): HA 4.541 4.541 4.521 0.020 RESID 530 (V): C 175.118 175.118 175.622 -0.504 RESID 530 (V): CA 60.633 60.633 61.199 -0.566 RESID 530 (V): CB 34.150 34.150 33.877 0.273 RESID 530 (V): H 8.054 8.054 8.212 -0.158 RESID 531 (F): N 122.568 122.568 126.054 -3.486 RESID 531 (F): C 174.185 174.185 174.619 -0.434 RESID 531 (F): CA 55.586 55.586 55.286 0.300 RESID 531 (F): CB 41.184 41.184 40.728 0.456 RESID 531 (F): H 8.167 8.167 8.879 -0.712 RESID 532 (P): HA 4.359 4.359 3.955 0.404 RESID 532 (P): CA 62.216 62.216 62.915 -0.699 RESID 532 (P): CB 29.930 29.930 31.756 -1.826 RESID 533 (L): N 122.335 122.335 117.939 4.396 RESID 533 (L): HA 4.086 4.086 4.123 -0.037 RESID 533 (L): C 175.091 175.091 176.580 -1.489 RESID 533 (L): CA 55.006 55.006 53.061 1.945 RESID 533 (L): CB 43.529 43.529 44.515 -0.986 RESID 533 (L): H 6.587 6.587 7.379 -0.792 RESID 534 (A): N 126.722 126.722 125.115 1.607 RESID 534 (A): HA 2.993 2.993 3.365 -0.372 RESID 534 (A): C 175.439 175.439 178.833 -3.394 RESID 534 (A): CA 54.537 54.537 54.597 -0.060 RESID 534 (A): CB 18.452 18.452 17.303 1.149 RESID 534 (A): H 7.698 7.698 7.987 -0.289 RESID 535 (E): N 119.354 119.354 118.958 0.396 RESID 535 (E): HA 4.675 4.675 4.039 0.636 RESID 535 (E): C 180.126 180.126 178.256 1.870 RESID 535 (E): CA 58.526 58.526 59.085 -0.559 RESID 535 (E): H 9.535 9.535 8.735 0.800 RESID 536 (Y): N 114.592 114.592 120.129 -5.537 RESID 536 (Y): HA 4.368 4.368 4.151 0.217 RESID 536 (Y): C 178.004 178.004 177.948 0.056 RESID 536 (Y): CA 56.179 56.179 58.151 -1.972 RESID 536 (Y): CB 35.556 35.556 37.101 -1.545 RESID 536 (Y): H 6.552 6.552 7.933 -1.381 RESID 537 (R): N 119.820 119.820 119.665 0.155 RESID 537 (R): HA 3.209 3.209 3.259 -0.050 RESID 537 (R): C 179.469 179.469 178.079 1.390 RESID 537 (R): CA 59.131 59.131 59.978 -0.847 RESID 537 (R): CB 27.179 27.179 29.861 -2.682 RESID 537 (R): H 7.016 7.016 7.306 -0.290 RESID 538 (T): N 120.080 120.080 116.878 3.202 RESID 538 (T): HA 3.939 3.939 4.045 -0.106 RESID 538 (T): C 177.538 177.538 176.908 0.630 RESID 538 (T): CA 66.026 66.026 67.089 -1.063 RESID 538 (T): CB 66.964 66.964 68.374 -1.410 RESID 538 (T): H 8.410 8.410 8.210 0.200 RESID 539 (K): N 117.252 117.252 119.897 -2.645 RESID 539 (K): HA 4.054 4.054 4.117 -0.063 RESID 539 (K): C 176.139 176.139 178.964 -2.825 RESID 539 (K): CA 57.116 57.116 58.389 -1.273 RESID 539 (K): CB 31.859 31.859 31.795 0.064 RESID 539 (K): H 8.012 8.012 8.256 -0.244 RESID 540 (H): N 118.983 118.983 120.475 -1.492 RESID 540 (H): HA 4.548 4.548 4.386 0.162 RESID 540 (H): C 179.568 179.568 177.668 1.900 RESID 540 (H): CA 58.758 58.758 59.448 -0.690 RESID 540 (H): CB 28.260 28.260 29.934 -1.674 RESID 540 (H): H 7.536 7.536 7.971 -0.435 RESID 541 (E): N 122.073 122.073 119.615 2.458 RESID 541 (E): HA 4.215 4.215 4.324 -0.109 RESID 541 (E): C 177.829 177.829 178.927 -1.098 RESID 541 (E): CA 61.181 61.181 59.238 1.943 RESID 541 (E): CB 29.712 29.712 29.829 -0.117 RESID 541 (E): H 9.540 9.540 8.473 1.067 RESID 542 (I): N 121.307 121.307 119.545 1.762 RESID 542 (I): HA 4.335 4.335 3.812 0.523 RESID 542 (I): C 179.666 179.666 177.769 1.897 RESID 542 (I): CA 61.806 61.806 65.174 -3.368 RESID 542 (I): CB 36.729 36.729 38.087 -1.358 RESID 542 (I): H 8.275 8.275 8.591 -0.316 RESID 543 (H): N 118.514 118.514 118.005 0.509 RESID 543 (H): HA 4.257 4.257 4.304 -0.047 RESID 543 (H): C 178.283 178.283 177.119 1.164 RESID 543 (H): CA 58.758 58.758 58.771 -0.013 RESID 543 (H): CB 26.882 26.882 29.955 -3.073 RESID 543 (H): H 7.744 7.744 7.621 0.123 RESID 544 (H): N 115.805 115.805 116.633 -0.828 RESID 544 (H): HA 4.317 4.317 4.356 -0.040 RESID 544 (H): C 178.058 178.058 176.818 1.240 RESID 544 (H): CA 58.054 58.054 58.734 -0.680 RESID 544 (H): CB 36.882 36.882 29.973 6.909 RESID 544 (H): H 7.537 7.537 7.501 0.036 RESID 545 (T): N 109.469 109.469 110.543 -1.074 RESID 545 (T): HA 4.184 4.184 4.150 0.034 RESID 545 (T): C 177.277 177.277 175.797 1.480 RESID 545 (T): CA 62.509 62.509 63.097 -0.588 RESID 545 (T): CB 68.839 68.839 69.362 -0.523 RESID 545 (T): H 7.991 7.991 7.972 0.019 RESID 546 (G): N 113.407 113.407 110.378 3.029 RESID 546 (G): C 177.501 177.501 174.051 3.450 RESID 546 (G): CA 44.935 44.935 45.379 -0.444 RESID 546 (G): H 8.530 8.530 7.821 0.709 RESID 547 (E): N 123.901 123.901 120.917 2.984 RESID 547 (E): HA 3.913 3.913 4.057 -0.144 RESID 547 (E): C 173.687 173.687 176.216 -2.529 RESID 547 (E): CA 56.413 56.413 56.641 -0.228 RESID 547 (E): CB 29.123 29.123 29.496 -0.373 RESID 547 (E): H 7.301 7.301 7.655 -0.354 RESID 548 (R): N 128.505 128.505 127.985 0.520 RESID 548 (R): HA 4.444 4.444 4.497 -0.053 RESID 548 (R): C 175.180 175.180 176.034 -0.854 RESID 548 (R): CA 55.059 55.059 56.294 -1.235 RESID 548 (R): CB 29.227 29.227 29.776 -0.550 RESID 548 (R): H 8.752 8.752 8.110 0.642 RESID 549 (R): N 121.815 121.815 121.175 0.640 RESID 549 (R): HA 4.205 4.205 4.368 -0.163 RESID 549 (R): C 175.850 175.850 176.684 -0.834 RESID 549 (R): CA 57.350 57.350 57.641 -0.291 RESID 549 (R): CB 32.980 32.980 31.358 1.622 RESID 549 (R): H 9.440 9.440 8.241 1.199 RESID 550 (Y): N 116.087 116.087 120.277 -4.190 RESID 550 (Y): C 176.129 176.129 175.022 1.107 RESID 550 (Y): CA 58.169 58.169 57.652 0.517 RESID 550 (Y): CB 38.994 38.994 36.641 2.353 RESID 550 (Y): H 8.287 8.287 8.599 -0.312 RESID 551 (Q): N 125.096 125.096 123.909 1.187 RESID 551 (Q): HA 5.275 5.275 4.592 0.683 RESID 551 (Q): C 175.080 175.080 174.613 0.467 RESID 551 (Q): CA 53.610 53.610 55.178 -1.568 RESID 551 (Q): CB 31.152 31.152 30.685 0.467 RESID 551 (Q): H 9.656 9.656 9.035 0.621 RESID 552 (C): N 128.697 128.697 127.943 0.754 RESID 552 (C): HA 4.584 4.584 4.999 -0.415 RESID 552 (C): C 175.231 175.231 176.047 -0.816 RESID 552 (C): CA 59.461 59.461 58.417 1.044 RESID 552 (C): CB 29.695 29.695 26.139 3.556 RESID 552 (C): H 9.427 9.427 8.912 0.515 RESID 553 (L): N 130.168 130.168 128.678 1.490 RESID 553 (L): HA 4.396 4.396 4.135 0.261 RESID 553 (L): C 177.402 177.402 177.804 -0.402 RESID 553 (L): CA 55.710 55.710 57.277 -1.567 RESID 553 (L): CB 40.246 40.246 41.554 -1.308 RESID 553 (L): H 8.632 8.632 8.949 -0.317 RESID 554 (A): N 125.048 125.048 121.539 3.509 RESID 554 (A): HA 4.295 4.295 4.020 0.275 RESID 554 (A): C 177.657 177.657 178.326 -0.669 RESID 554 (A): CA 53.610 53.610 54.306 -0.696 RESID 554 (A): CB 16.577 16.577 18.797 -2.220 RESID 554 (A): H 8.847 8.847 8.396 0.451 RESID 555 (C): N 113.388 113.388 112.532 0.856 RESID 555 (C): HA 5.299 5.299 5.040 0.259 RESID 555 (C): C 178.854 178.854 176.383 2.471 RESID 555 (C): CA 57.820 57.820 58.122 -0.302 RESID 555 (C): CB 31.665 31.665 30.010 1.655 RESID 555 (C): H 8.146 8.146 8.122 0.024 RESID 556 (G): N 114.264 114.264 110.848 3.416 RESID 556 (G): C 176.084 176.084 173.799 2.285 RESID 556 (G): CA 45.639 45.639 44.993 0.646 RESID 556 (G): H 8.104 8.104 8.741 -0.637 RESID 557 (K): N 123.318 123.318 122.559 0.759 RESID 557 (K): HA 4.110 4.110 4.070 0.040 RESID 557 (K): C 174.300 174.300 175.713 -1.413 RESID 557 (K): CA 57.585 57.585 56.470 1.115 RESID 557 (K): CB 33.447 33.447 32.687 0.760 RESID 557 (K): H 8.043 8.043 7.644 0.399 RESID 558 (S): N 115.947 115.947 118.795 -2.848 RESID 558 (S): HA 5.661 5.661 5.140 0.521 RESID 558 (S): C 174.321 174.321 173.372 0.949 RESID 558 (S): CA 56.179 56.179 57.089 -0.910 RESID 558 (S): CB 65.088 65.088 64.966 0.122 RESID 558 (S): H 7.864 7.864 8.361 -0.497 RESID 559 (F): N 117.815 117.815 121.948 -4.133 RESID 559 (F): HA 4.781 4.781 4.869 -0.088 RESID 559 (F): C 173.632 173.632 175.939 -2.307 RESID 559 (F): CA 56.687 56.687 57.050 -0.363 RESID 559 (F): CB 44.232 44.232 42.126 2.106 RESID 559 (F): H 9.488 9.488 9.185 0.303 RESID 560 (I): N 118.092 118.092 120.279 -2.187 RESID 560 (I): HA 4.470 4.470 4.236 0.234 RESID 560 (I): C 175.986 175.986 174.649 1.337 RESID 560 (I): CA 62.040 62.040 62.815 -0.774 RESID 560 (I): CB 39.308 39.308 38.518 0.790 RESID 560 (I): H 9.306 9.306 8.826 0.480 RESID 561 (N): N 114.751 114.751 112.165 2.586 RESID 561 (N): HA 4.683 4.683 4.680 0.003 RESID 561 (N): C 175.350 175.350 174.148 1.202 RESID 561 (N): CA 50.797 50.797 51.331 -0.534 RESID 561 (N): CB 39.777 39.777 39.969 -0.192 RESID 561 (N): H 7.387 7.387 7.550 -0.163 RESID 562 (Y): N 118.833 118.833 120.943 -2.110 RESID 562 (Y): C 172.730 172.730 176.619 -3.889 RESID 562 (Y): CA 59.907 59.907 62.466 -2.559 RESID 562 (Y): CB 38.480 38.480 38.381 0.099 RESID 562 (Y): H 8.243 8.243 8.692 -0.449 RESID 563 (Q): N 119.525 119.525 117.896 1.629 RESID 563 (Q): HA 3.720 3.720 3.897 -0.177 RESID 563 (Q): C 176.326 176.326 178.292 -1.966 RESID 563 (Q): CA 61.102 61.102 59.715 1.387 RESID 563 (Q): CB 25.450 25.450 27.711 -2.261 RESID 563 (Q): H 8.524 8.524 8.386 0.138 RESID 564 (F): N 118.625 118.625 119.543 -0.918 RESID 564 (F): HA 4.427 4.427 4.115 0.312 RESID 564 (F): C 179.429 179.429 177.492 1.937 RESID 564 (F): CA 59.461 59.461 60.190 -0.729 RESID 564 (F): CB 38.488 38.488 38.569 -0.081 RESID 564 (F): H 8.904 8.904 8.866 0.038 RESID 565 (M): N 120.996 120.996 120.333 0.663 RESID 565 (M): HA 3.720 3.720 3.108 0.612 RESID 565 (M): C 178.642 178.642 177.727 0.915 RESID 565 (M): CA 58.037 58.037 59.410 -1.373 RESID 565 (M): H 7.153 7.153 7.794 -0.641 RESID 566 (S): N 115.706 115.706 113.959 1.747 RESID 566 (S): HA 3.720 3.720 3.754 -0.034 RESID 566 (S): C 176.710 176.710 176.532 0.178 RESID 566 (S): CA 60.633 60.633 61.255 -0.622 RESID 566 (S): CB 62.040 62.040 62.314 -0.274 RESID 566 (S): H 8.918 8.918 8.099 0.819 RESID 567 (S): N 114.335 114.335 117.273 -2.938 RESID 567 (S): HA 4.212 4.212 3.998 0.214 RESID 567 (S): C 176.849 176.849 176.621 0.228 RESID 567 (S): CA 60.868 60.868 61.354 -0.486 RESID 567 (S): CB 61.806 61.806 63.063 -1.257 RESID 567 (S): H 7.933 7.933 7.581 0.352 RESID 568 (H): N 120.659 120.659 122.415 -1.756 RESID 568 (H): HA 4.327 4.327 4.317 0.010 RESID 568 (H): C 177.652 177.652 177.536 0.116 RESID 568 (H): CA 58.992 58.992 59.288 -0.296 RESID 568 (H): CB 27.234 27.234 29.372 -2.139 RESID 568 (H): H 7.594 7.594 8.056 -0.462 RESID 569 (I): N 120.858 120.858 120.299 0.559 RESID 569 (I): HA 3.562 3.562 3.585 -0.023 RESID 569 (I): C 175.925 175.925 177.904 -1.979 RESID 569 (I): CA 66.729 66.729 65.424 1.305 RESID 569 (I): CB 37.198 37.198 37.887 -0.689 RESID 569 (I): H 8.640 8.640 8.354 0.286 RESID 570 (K): N 118.876 118.876 119.074 -0.198 RESID 570 (K): HA 4.329 4.329 4.002 0.327 RESID 570 (K): C 178.927 178.927 179.489 -0.562 RESID 570 (K): CA 59.461 59.461 59.588 -0.127 RESID 570 (K): CB 32.743 32.743 32.576 0.167 RESID 570 (K): H 8.463 8.463 8.305 0.158 RESID 571 (S): N 112.612 112.612 114.773 -2.161 RESID 571 (S): HA 4.323 4.323 4.262 0.061 RESID 571 (S): C 179.258 179.258 175.742 3.516 RESID 571 (S): CA 59.930 59.930 61.252 -1.322 RESID 571 (S): CB 62.978 62.978 63.490 -0.512 RESID 571 (S): H 7.997 7.997 7.928 0.069 RESID 572 (V): N 120.208 120.208 121.436 -1.228 RESID 572 (V): HA 3.789 3.789 3.836 -0.047 RESID 572 (V): C 176.245 176.245 177.105 -0.860 RESID 572 (V): CA 63.916 63.916 64.609 -0.693 RESID 572 (V): CB 31.337 31.337 32.120 -0.782 RESID 572 (V): H 8.615 8.615 8.093 0.522 RESID 573 (H): N 113.735 113.735 116.934 -3.199 RESID 573 (H): HA 5.102 5.102 4.768 0.334 RESID 573 (H): C 177.042 177.042 175.262 1.780 RESID 573 (H): CA 53.376 53.376 56.151 -2.775 RESID 573 (H): CB 28.210 28.210 30.907 -2.696 RESID 573 (H): H 7.067 7.067 7.476 -0.409 RESID 574 (S): N 112.537 112.537 112.430 0.107 RESID 574 (S): HA 4.421 4.421 4.172 0.249 RESID 574 (S): C 174.525 174.525 174.262 0.263 RESID 574 (S): CA 58.054 58.054 59.571 -1.517 RESID 574 (S): CB 61.102 61.102 60.834 0.268 RESID 574 (S): H 7.325 7.325 8.125 -0.800 RESID 575 (Q): N 117.032 117.032 119.204 -2.172 RESID 575 (Q): HA 4.659 4.659 4.465 0.194 RESID 575 (Q): C 173.993 173.993 173.966 0.027 RESID 575 (Q): CA 53.376 53.376 54.556 -1.180 RESID 575 (Q): CB 32.743 32.743 32.273 0.470 RESID 575 (Q): H 7.480 7.480 7.079 0.401 RESID 576 (D): N 118.953 118.953 120.280 -1.327 RESID 576 (D): HA 4.992 4.992 4.922 0.070 RESID 576 (D): C 173.387 173.387 175.567 -2.180 RESID 576 (D): CA 50.094 50.094 50.336 -0.242 RESID 576 (D): CB 41.301 41.301 41.677 -0.376 RESID 576 (D): H 8.173 8.173 8.571 -0.398 RESID 577 (P): HA 4.629 4.629 4.914 -0.285 RESID 577 (P): CA 63.212 63.212 63.592 -0.380 RESID 577 (P): CB 31.806 31.806 32.365 -0.559 RESID 578 (S): N 114.986 114.986 117.175 -2.189 RESID 578 (S): HA 4.820 4.820 4.318 0.502 RESID 578 (S): C 176.301 176.301 175.262 1.039 RESID 578 (S): CA 58.054 58.054 60.739 -2.685 RESID 578 (S): CB 63.447 63.447 63.452 -0.005 RESID 578 (S): H 8.387 8.387 8.737 -0.350 RESID 579 (G): N 111.279 111.279 107.595 3.684 RESID 579 (G): C 175.262 175.262 172.169 3.093 RESID 579 (G): CA 44.935 44.935 44.448 0.487 RESID 579 (G): H 8.554 8.554 7.797 0.757 RESID 580 (D): N 121.402 121.402 119.321 2.081 RESID 580 (D): HA 4.700 4.700 4.442 0.258 RESID 580 (D): C 174.329 174.329 176.319 -1.990 RESID 580 (D): CA 53.845 53.845 54.073 -0.228 RESID 580 (D): CB 40.012 40.012 39.449 0.563 RESID 580 (D): H 8.386 8.386 8.399 -0.013 RESID 581 (S): N 115.668 115.668 117.773 -2.105 RESID 581 (S): HA 4.421 4.421 4.378 0.043 RESID 581 (S): C 176.108 176.108 173.912 2.196 RESID 581 (S): CA 58.054 58.054 58.532 -0.478 RESID 581 (S): CB 63.212 63.212 63.596 -0.384 RESID 581 (S): H 8.015 8.015 7.952 0.063 RESID 582 (K): N 120.544 120.544 117.775 2.769 RESID 582 (K): HA 4.329 4.329 3.836 0.493 RESID 582 (K): C 174.302 174.302 175.409 -1.107 RESID 582 (K): CA 55.944 55.944 57.534 -1.590 RESID 582 (K): CB 30.868 30.868 29.893 0.975 RESID 582 (K): H 8.453 8.453 7.675 0.778 RESID 583 (L): N 119.514 119.514 114.730 4.784 RESID 583 (L): HA 4.458 4.458 4.459 -0.001 RESID 583 (L): C 176.924 176.924 176.116 0.808 RESID 583 (L): CA 54.303 54.303 54.835 -0.532 RESID 583 (L): CB 43.060 43.060 44.036 -0.976 RESID 583 (L): H 8.391 8.391 7.892 0.499 RESID 584 (Y): N 115.291 115.291 114.045 1.246 RESID 584 (Y): HA 5.714 5.714 5.524 0.190 RESID 584 (Y): C 175.675 175.675 173.824 1.851 RESID 584 (Y): CA 54.303 54.303 55.749 -1.446 RESID 584 (Y): CB 42.420 42.420 41.817 0.603 RESID 584 (Y): H 7.625 7.625 7.101 0.524 RESID 585 (R): N 120.321 120.321 121.350 -1.029 RESID 585 (R): HA 4.407 4.407 4.652 -0.245 RESID 585 (R): C 172.342 172.342 173.971 -1.629 RESID 585 (R): CA 53.376 53.376 54.733 -1.357 RESID 585 (R): CB 33.916 33.916 34.385 -0.469 RESID 585 (R): H 9.141 9.141 8.960 0.181 RESID 586 (L): N 129.013 129.013 128.256 0.757 RESID 586 (L): HA 4.768 4.768 4.657 0.111 RESID 586 (L): C 173.449 173.449 175.401 -1.952 RESID 586 (L): CA 52.438 52.438 53.705 -1.267 RESID 586 (L): CB 41.653 41.653 42.770 -1.117 RESID 586 (L): H 8.581 8.581 8.729 -0.148 RESID 587 (H): N 127.447 127.447 126.334 1.113 RESID 587 (H): HA 4.650 4.650 4.928 -0.278 RESID 587 (H): C 175.512 175.512 173.552 1.960 RESID 587 (H): CA 55.544 55.544 55.076 0.468 RESID 587 (H): CB 29.930 29.930 30.720 -0.790 RESID 587 (H): H 9.132 9.132 8.882 0.250 RESID 588 (P): HA 4.441 4.441 4.626 -0.185 RESID 588 (P): CA 62.509 62.509 63.047 -0.538 RESID 588 (P): CB 31.688 31.688 32.403 -0.715 RESID 589 (C): N 124.057 124.057 121.469 2.588 RESID 589 (C): HA 4.275 4.275 4.511 -0.236 RESID 589 (C): C 174.401 174.401 175.165 -0.764 RESID 589 (C): CA 58.289 58.289 57.768 0.521 RESID 589 (C): CB 26.413 26.413 29.114 -2.701 RESID 589 (C): H 9.475 9.475 8.799 0.676 RESID 590 (R): N 130.942 130.942 127.672 3.270 RESID 590 (R): HA 4.689 4.689 4.545 0.144 RESID 590 (R): C 175.091 175.091 177.264 -2.173 RESID 590 (R): CA 55.241 55.241 56.204 -0.963 RESID 590 (R): CB 30.633 30.633 31.060 -0.427 RESID 590 (R): H 7.227 7.227 9.152 -1.925 RESID 591 (S): N 117.243 117.243 116.786 0.457 RESID 591 (S): HA 4.342 4.342 4.341 0.001 RESID 591 (S): C 178.367 178.367 174.952 3.415 RESID 591 (S): CA 59.695 59.695 61.154 -1.459 RESID 591 (S): CB 61.923 61.923 64.105 -2.182 RESID 591 (S): H 9.571 9.571 8.891 0.680 RESID 592 (L): N 121.308 121.308 118.198 3.110 RESID 592 (L): HA 4.778 4.778 4.789 -0.011 RESID 592 (L): C 173.260 173.260 175.267 -2.007 RESID 592 (L): CA 52.846 52.846 53.698 -0.852 RESID 592 (L): CB 45.404 45.404 43.438 1.966 RESID 592 (L): H 7.369 7.369 7.334 0.035 RESID 593 (Q): N 122.109 122.109 119.845 2.264 RESID 593 (Q): HA 4.564 4.564 4.535 0.029 RESID 593 (Q): C 175.827 175.827 175.593 0.234 RESID 593 (Q): CA 54.303 54.303 55.785 -1.482 RESID 593 (Q): CB 26.882 26.882 28.138 -1.256 RESID 593 (Q): H 8.599 8.599 8.453 0.146 RESID 594 (I): N 118.085 118.085 118.700 -0.615 RESID 594 (I): HA 4.755 4.755 4.541 0.214 RESID 594 (I): C 175.093 175.093 174.519 0.574 RESID 594 (I): CA 58.831 58.831 59.343 -0.512 RESID 594 (I): CB 42.591 42.591 40.720 1.871 RESID 594 (I): H 7.635 7.635 7.964 -0.329 RESID 595 (R): N 123.800 123.800 121.535 2.265 RESID 595 (R): HA 4.038 4.038 4.297 -0.259 RESID 595 (R): C 175.440 175.440 175.468 -0.028 RESID 595 (R): CA 56.386 56.386 56.272 0.114 RESID 595 (R): CB 30.516 30.516 30.749 -0.233 RESID 595 (R): H 9.075 9.075 8.309 0.766 RESID 596 (Q): N 124.290 124.290 120.838 3.452 RESID 596 (Q): HA 4.420 4.420 4.316 0.104 RESID 596 (Q): C 174.630 174.630 174.657 -0.027 RESID 596 (Q): CA 52.907 52.907 54.421 -1.514 RESID 596 (Q): CB 30.164 30.164 30.868 -0.704 RESID 596 (Q): H 8.495 8.495 8.360 0.135 RESID 597 (Y): N 121.829 121.829 121.205 0.624 RESID 597 (Y): HA 4.767 4.767 4.186 0.581 RESID 597 (Y): C 175.453 175.453 176.852 -1.399 RESID 597 (Y): CA 57.467 57.467 58.075 -0.608 RESID 597 (Y): CB 38.839 38.839 38.698 0.141 RESID 597 (Y): H 7.966 7.966 8.360 -0.394 RESID 598 (A): N 129.272 129.272 125.854 3.418 RESID 598 (A): HA 4.191 4.191 4.098 0.093 RESID 598 (A): C 177.425 177.425 177.579 -0.154 RESID 598 (A): CA 54.040 54.040 54.083 -0.043 RESID 598 (A): CB 17.749 17.749 18.160 -0.411 RESID 598 (A): H 9.540 9.540 8.831 0.709 RESID 599 (Y): N 115.845 115.845 112.554 3.291 RESID 599 (Y): HA 4.560 4.560 4.454 0.106 RESID 599 (Y): C 173.276 173.276 175.689 -2.413 RESID 599 (Y): CA 58.172 58.172 58.769 -0.597 RESID 599 (Y): CB 36.432 36.432 37.845 -1.413 RESID 599 (Y): H 8.496 8.496 7.699 0.797 RESID 600 (L): N 120.764 120.764 117.157 3.607 RESID 600 (L): HA 4.260 4.260 4.426 -0.166 RESID 600 (L): C 176.164 176.164 178.058 -1.894 RESID 600 (L): CA 54.303 54.303 54.695 -0.392 RESID 600 (L): CB 41.419 41.419 41.728 -0.309 RESID 600 (L): H 7.299 7.299 7.538 -0.239 RESID 601 (S): N 114.419 114.419 113.235 1.184 RESID 601 (S): HA 4.418 4.418 4.360 0.058 RESID 601 (S): C 177.754 177.754 174.305 3.449 RESID 601 (S): CA 58.054 58.054 59.830 -1.776 RESID 601 (S): CB 63.212 63.212 63.671 -0.459 RESID 601 (S): H 7.896 7.896 7.387 0.509 RESID 602 (D): N 122.293 122.293 119.889 2.404 RESID 602 (D): HA 4.651 4.651 4.728 -0.077 RESID 602 (D): C 174.087 174.087 174.778 -0.691 RESID 602 (D): CA 53.845 53.845 53.492 0.353 RESID 602 (D): CB 40.481 40.481 42.392 -1.911 RESID 602 (D): H 8.257 8.257 7.617 0.640 RESID 603 (R): N 121.398 121.398 124.338 -2.940 RESID 603 (R): HA 4.454 4.454 4.645 -0.191 RESID 603 (R): C 176.111 176.111 174.803 1.308 RESID 603 (R): CA 55.241 55.241 55.868 -0.627 RESID 603 (R): CB 30.164 30.164 31.328 -1.164 RESID 603 (R): H 8.234 8.234 8.562 -0.328 N HA C CA CB H RESID 474 (K): 0.798 -0.130 -1.478 0.053 -0.164 0.062 RESID 475 (R): -2.308 -0.101 0.389 -0.010 -0.769 0.103 RESID 476 (M): 0.742 -0.180 1.326 -0.912 -0.070 0.134 RESID 477 (K): 0.003 -0.129 0.751 0.057 -0.634 0.457 RESID 478 (V): 4.126 -0.353 1.414 0.099 -1.007 0.363 RESID 479 (K): 5.365 -0.065 0.148 -1.006 -0.811 0.235 RESID 480 (H): 1.600 -0.029 2.128 -0.933 -1.941 0.282 RESID 481 (D): ----- -0.189 -1.114 -1.297 -1.682 ----- RESID 482 (D): 0.466 0.397 0.125 -0.380 -0.910 -0.104 RESID 483 (H): -0.137 0.678 2.260 -0.093 0.577 0.500 RESID 484 (Y): 1.543 0.071 6.113 -0.555 -0.930 -0.218 RESID 485 (E): -0.866 -0.029 -1.609 -0.873 -0.392 0.133 RESID 486 (L): -0.871 -0.083 0.746 -0.805 0.459 -0.047 RESID 487 (I): -2.292 0.512 -1.037 -1.620 -0.793 0.075 RESID 488 (V): 1.443 0.158 1.463 0.081 -1.058 0.839 RESID 489 (D): 1.543 0.052 -1.001 -0.173 -1.367 0.053 RESID 490 (G): 0.049 ----- 2.049 -0.629 ----- -0.137 RESID 491 (R): 2.317 -0.056 -1.837 -0.666 -0.106 0.105 RESID 492 (V): -0.263 0.329 -1.748 -0.156 0.664 -0.412 RESID 493 (Y): -1.813 -0.141 -0.933 2.402 0.032 0.268 RESID 494 (Y): 1.345 -0.474 -1.645 0.201 -1.061 0.057 RESID 495 (I): 2.210 -0.061 -0.773 -1.492 -3.838 -0.055 RESID 496 (C): -0.229 -0.145 -0.893 1.590 1.308 0.357 RESID 497 (I): 3.092 -0.019 1.105 -1.082 1.715 -0.081 RESID 498 (V): 2.034 0.178 -1.283 -0.880 0.960 0.670 RESID 499 (C): 5.534 0.296 2.152 0.456 2.052 0.258 RESID 500 (K): -0.783 0.226 0.361 0.353 -1.397 -0.064 RESID 501 (R): 1.425 -0.092 -0.215 2.228 -1.385 0.305 RESID 502 (S): -4.818 0.287 1.176 -1.852 0.637 -0.688 RESID 503 (Y): -0.839 0.386 -1.757 -0.256 0.304 0.364 RESID 504 (V): -3.870 0.291 0.084 -2.057 0.691 1.298 RESID 505 (C): -2.180 0.241 1.517 -0.546 7.254 -0.342 RESID 506 (L): 6.820 -0.498 -3.227 -0.453 -2.070 0.039 RESID 507 (T): -2.578 -0.101 2.529 -1.367 -1.876 -0.020 RESID 508 (S): 2.063 0.024 2.391 -1.296 0.286 -1.015 RESID 509 (L): 3.386 -0.106 -1.040 -0.270 -2.654 0.130 RESID 510 (R): 1.423 -0.082 -0.446 4.312 0.272 -0.288 RESID 511 (R): 1.797 0.212 -0.477 -0.112 -0.208 -0.077 RESID 512 (H): -2.662 -0.006 0.687 -1.408 -2.166 -0.145 RESID 513 (F): -1.314 -0.393 -0.320 -0.272 0.052 0.018 RESID 514 (N): -4.198 0.633 -0.882 -0.488 1.633 1.015 RESID 515 (I): -4.153 -0.175 0.376 0.111 -0.313 0.165 RESID 516 (H): -4.515 0.212 -1.267 -3.719 -2.608 -0.344 RESID 517 (S): -1.087 0.026 1.675 -0.580 -0.853 0.121 RESID 518 (W): 1.393 -0.362 -1.708 -0.694 -0.783 1.427 RESID 519 (E): 2.712 -0.100 -1.037 0.648 -0.268 -0.033 RESID 520 (K): -1.384 0.160 3.252 -1.089 0.028 1.117 RESID 521 (K): -3.134 0.074 -0.832 0.157 2.178 -0.020 RESID 522 (Y): -4.348 0.138 0.813 -0.687 -1.626 -0.717 RESID 523 (P): ----- -0.042 ----- -0.554 -0.486 ----- RESID 524 (C): 2.159 0.080 0.491 2.333 -0.530 0.364 RESID 525 (R): 4.690 0.103 -0.696 0.095 -2.538 0.350 RESID 526 (Y): 3.748 0.154 0.792 -0.302 -0.612 2.457 RESID 527 (C): 6.490 0.228 -0.022 1.858 -1.464 0.727 RESID 528 (E): -3.246 0.295 -2.037 0.960 1.653 0.024 RESID 529 (K): 3.646 -0.282 2.220 1.402 -0.513 1.205 RESID 530 (V): -3.614 0.020 -0.504 -0.566 0.273 -0.158 RESID 531 (F): -3.486 ----- -0.434 0.300 0.456 -0.712 RESID 532 (P): ----- 0.404 ----- -0.699 -1.826 ----- RESID 533 (L): 4.396 -0.037 -1.489 1.945 -0.986 -0.792 RESID 534 (A): 1.607 -0.372 -3.394 -0.060 1.149 -0.289 RESID 535 (E): 0.396 0.636 1.870 -0.559 ----- 0.800 RESID 536 (Y): -5.537 0.217 0.056 -1.972 -1.545 -1.381 RESID 537 (R): 0.155 -0.050 1.390 -0.847 -2.682 -0.290 RESID 538 (T): 3.202 -0.106 0.630 -1.063 -1.410 0.200 RESID 539 (K): -2.645 -0.063 -2.825 -1.273 0.064 -0.244 RESID 540 (H): -1.492 0.162 1.900 -0.690 -1.674 -0.435 RESID 541 (E): 2.458 -0.109 -1.098 1.943 -0.117 1.067 RESID 542 (I): 1.762 0.523 1.897 -3.368 -1.358 -0.316 RESID 543 (H): 0.509 -0.047 1.164 -0.013 -3.073 0.123 RESID 544 (H): -0.828 -0.040 1.240 -0.680 6.909 0.036 RESID 545 (T): -1.074 0.034 1.480 -0.588 -0.523 0.019 RESID 546 (G): 3.029 ----- 3.450 -0.444 ----- 0.709 RESID 547 (E): 2.984 -0.144 -2.529 -0.228 -0.373 -0.354 RESID 548 (R): 0.520 -0.053 -0.854 -1.235 -0.550 0.642 RESID 549 (R): 0.640 -0.163 -0.834 -0.291 1.622 1.199 RESID 550 (Y): -4.190 ----- 1.107 0.517 2.353 -0.312 RESID 551 (Q): 1.187 0.683 0.467 -1.568 0.467 0.621 RESID 552 (C): 0.754 -0.415 -0.816 1.044 3.556 0.515 RESID 553 (L): 1.490 0.261 -0.402 -1.567 -1.308 -0.317 RESID 554 (A): 3.509 0.275 -0.669 -0.696 -2.220 0.451 RESID 555 (C): 0.856 0.259 2.471 -0.302 1.655 0.024 RESID 556 (G): 3.416 ----- 2.285 0.646 ----- -0.637 RESID 557 (K): 0.759 0.040 -1.413 1.115 0.760 0.399 RESID 558 (S): -2.848 0.521 0.949 -0.910 0.122 -0.497 RESID 559 (F): -4.133 -0.088 -2.307 -0.363 2.106 0.303 RESID 560 (I): -2.187 0.234 1.337 -0.774 0.790 0.480 RESID 561 (N): 2.586 0.003 1.202 -0.534 -0.192 -0.163 RESID 562 (Y): -2.110 ----- -3.889 -2.559 0.099 -0.449 RESID 563 (Q): 1.629 -0.177 -1.966 1.387 -2.261 0.138 RESID 564 (F): -0.918 0.312 1.937 -0.729 -0.081 0.038 RESID 565 (M): 0.663 0.612 0.915 -1.373 ----- -0.641 RESID 566 (S): 1.747 -0.034 0.178 -0.622 -0.274 0.819 RESID 567 (S): -2.938 0.214 0.228 -0.486 -1.257 0.352 RESID 568 (H): -1.756 0.010 0.116 -0.296 -2.139 -0.462 RESID 569 (I): 0.559 -0.023 -1.979 1.305 -0.689 0.286 RESID 570 (K): -0.198 0.327 -0.562 -0.127 0.167 0.158 RESID 571 (S): -2.161 0.061 3.516 -1.322 -0.512 0.069 RESID 572 (V): -1.228 -0.047 -0.860 -0.693 -0.782 0.522 RESID 573 (H): -3.199 0.334 1.780 -2.775 -2.696 -0.409 RESID 574 (S): 0.107 0.249 0.263 -1.517 0.268 -0.800 RESID 575 (Q): -2.172 0.194 0.027 -1.180 0.470 0.401 RESID 576 (D): -1.327 0.070 -2.180 -0.242 -0.376 -0.398 RESID 577 (P): ----- -0.285 ----- -0.380 -0.559 ----- RESID 578 (S): -2.189 0.502 1.039 -2.685 -0.005 -0.350 RESID 579 (G): 3.684 ----- 3.093 0.487 ----- 0.757 RESID 580 (D): 2.081 0.258 -1.990 -0.228 0.563 -0.013 RESID 581 (S): -2.105 0.043 2.196 -0.478 -0.384 0.063 RESID 582 (K): 2.769 0.493 -1.107 -1.590 0.975 0.778 RESID 583 (L): 4.784 -0.001 0.808 -0.532 -0.976 0.499 RESID 584 (Y): 1.246 0.190 1.851 -1.446 0.603 0.524 RESID 585 (R): -1.029 -0.245 -1.629 -1.357 -0.469 0.181 RESID 586 (L): 0.757 0.111 -1.952 -1.267 -1.117 -0.148 RESID 587 (H): 1.113 -0.278 1.960 0.468 -0.790 0.250 RESID 588 (P): ----- -0.185 ----- -0.538 -0.715 ----- RESID 589 (C): 2.588 -0.236 -0.764 0.521 -2.701 0.676 RESID 590 (R): 3.270 0.144 -2.173 -0.963 -0.427 -1.925 RESID 591 (S): 0.457 0.001 3.415 -1.459 -2.182 0.680 RESID 592 (L): 3.110 -0.011 -2.007 -0.852 1.966 0.035 RESID 593 (Q): 2.264 0.029 0.234 -1.482 -1.256 0.146 RESID 594 (I): -0.615 0.214 0.574 -0.512 1.871 -0.329 RESID 595 (R): 2.265 -0.259 -0.028 0.114 -0.233 0.766 RESID 596 (Q): 3.452 0.104 -0.027 -1.514 -0.704 0.135 RESID 597 (Y): 0.624 0.581 -1.399 -0.608 0.141 -0.394 RESID 598 (A): 3.418 0.093 -0.154 -0.043 -0.411 0.709 RESID 599 (Y): 3.291 0.106 -2.413 -0.597 -1.413 0.797 RESID 600 (L): 3.607 -0.166 -1.894 -0.392 -0.309 -0.239 RESID 601 (S): 1.184 0.058 3.449 -1.776 -0.459 0.509 RESID 602 (D): 2.404 -0.077 -0.691 0.353 -1.911 0.640 RESID 603 (R): -2.940 -0.191 1.308 -0.627 -1.164 -0.328 DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 125 Average Difference: -0.420 +/- 2.634 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 132 Average Difference: -0.076 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.705 ppm Count: 126 Average Difference: -0.109 +/- 1.708 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 131 Average Difference: 0.435 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.606 ppm Count: 125 Average Difference: 0.321 +/- 1.580 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 125 Average Difference: -0.128 +/- 0.568 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 4.885 -0.070 RESID 473 (N): CA 52.204 52.204 52.361 -0.157 RESID 473 (N): CB 38.371 38.371 39.890 -1.519 RESID 474 (K): N 122.150 122.150 121.444 0.706 RESID 474 (K): HA 4.375 4.375 4.495 -0.120 RESID 474 (K): C 174.965 174.965 176.531 -1.566 RESID 474 (K): CA 55.944 55.944 55.694 0.250 RESID 474 (K): CB 32.405 32.405 32.760 -0.355 RESID 474 (K): H 8.586 8.586 8.421 0.165 RESID 475 (R): N 122.278 122.278 125.450 -3.172 RESID 475 (R): HA 4.374 4.374 4.511 -0.137 RESID 475 (R): C 176.695 176.695 175.351 1.344 RESID 475 (R): CA 55.944 55.944 56.099 -0.155 RESID 475 (R): CB 30.164 30.164 30.842 -0.678 RESID 475 (R): H 8.662 8.662 8.410 0.252 RESID 476 (M): N 122.046 122.046 123.896 -1.850 RESID 476 (M): HA 4.496 4.496 4.715 -0.219 RESID 476 (M): C 176.359 176.359 175.537 0.822 RESID 476 (M): CA 54.537 54.537 55.344 -0.807 RESID 476 (M): CB 32.509 32.509 35.370 -2.861 RESID 476 (M): H 8.490 8.490 8.642 -0.152 RESID 477 (K): N 123.768 123.768 123.563 0.205 RESID 477 (K): HA 4.384 4.384 4.550 -0.166 RESID 477 (K): C 176.015 176.015 175.241 0.774 RESID 477 (K): CA 55.834 55.834 56.510 -0.676 RESID 477 (K): CB 32.107 32.107 32.261 -0.154 RESID 477 (K): H 8.472 8.472 8.547 -0.075 RESID 478 (V): N 122.460 122.460 117.109 5.351 RESID 478 (V): HA 4.054 4.054 4.406 -0.352 RESID 478 (V): C 176.320 176.320 175.336 0.984 RESID 478 (V): CA 61.337 61.337 60.424 0.913 RESID 478 (V): CB 32.275 32.275 33.019 -0.744 RESID 478 (V): H 8.230 8.230 7.855 0.375 RESID 479 (K): N 126.119 126.119 122.148 3.971 RESID 479 (K): HA 4.365 4.365 4.433 -0.068 RESID 479 (K): C 175.605 175.605 176.157 -0.552 RESID 479 (K): CA 55.006 55.006 56.242 -1.236 RESID 479 (K): CB 32.098 32.098 32.969 -0.871 RESID 479 (K): H 8.453 8.453 8.396 0.057 RESID 480 (H): N 121.065 121.065 118.919 2.146 RESID 480 (H): HA 4.713 4.713 4.704 0.009 RESID 480 (H): C 175.937 175.937 173.834 2.103 RESID 480 (H): CA 54.537 54.537 55.696 -1.159 RESID 480 (H): CB 30.047 30.047 32.423 -2.376 RESID 480 (H): H 8.559 8.559 8.301 0.258 RESID 481 (D): HA 4.392 4.392 4.655 -0.263 RESID 481 (D): C 174.413 174.413 175.393 -0.980 RESID 481 (D): CA 52.907 52.907 54.266 -1.359 RESID 481 (D): CB 39.543 39.543 41.174 -1.631 RESID 482 (D): N 118.362 118.362 119.788 -1.426 RESID 482 (D): HA 4.710 4.710 4.640 0.070 RESID 482 (D): C 175.104 175.104 174.938 0.166 RESID 482 (D): CA 53.376 53.376 54.069 -0.693 RESID 482 (D): CB 39.308 39.308 40.430 -1.122 RESID 482 (D): H 8.216 8.216 8.649 -0.433 RESID 483 (H): N 113.578 113.578 112.643 0.935 RESID 483 (H): HA 5.886 5.886 5.350 0.536 RESID 483 (H): C 175.274 175.274 172.680 2.594 RESID 483 (H): CA 55.241 55.241 55.150 0.091 RESID 483 (H): CB 32.040 32.040 31.797 0.243 RESID 483 (H): H 7.692 7.692 7.201 0.491 RESID 484 (Y): N 116.271 116.271 114.586 1.685 RESID 484 (Y): HA 5.003 5.003 5.014 -0.011 RESID 484 (Y): C 180.038 180.038 173.785 6.253 RESID 484 (Y): CA 55.241 55.241 56.382 -1.141 RESID 484 (Y): CB 39.777 39.777 40.410 -0.633 RESID 484 (Y): H 8.493 8.493 8.667 -0.174 RESID 485 (E): N 120.840 120.840 121.487 -0.647 RESID 485 (E): HA 5.301 5.301 5.304 -0.003 RESID 485 (E): C 174.101 174.101 175.736 -1.635 RESID 485 (E): CA 54.772 54.772 55.476 -0.704 RESID 485 (E): CB 31.337 31.337 31.680 -0.343 RESID 485 (E): H 8.873 8.873 8.735 0.138 RESID 486 (L): N 125.807 125.807 126.598 -0.791 RESID 486 (L): HA 4.762 4.762 4.824 -0.062 RESID 486 (L): C 175.613 175.613 174.873 0.740 RESID 486 (L): CA 53.645 53.645 54.398 -0.752 RESID 486 (L): CB 45.873 45.873 45.137 0.736 RESID 486 (L): H 8.957 8.957 8.960 -0.003 RESID 487 (I): N 125.332 125.332 127.781 -2.449 RESID 487 (I): HA 5.007 5.007 4.484 0.523 RESID 487 (I): C 174.543 174.543 175.382 -0.839 RESID 487 (I): CA 59.695 59.695 61.273 -1.578 RESID 487 (I): CB 37.433 37.433 38.307 -0.874 RESID 487 (I): H 8.549 8.549 8.445 0.104 RESID 488 (V): N 129.307 129.307 128.453 0.854 RESID 488 (V): HA 4.304 4.304 4.136 0.168 RESID 488 (V): C 176.678 176.678 175.223 1.455 RESID 488 (V): CA 60.868 60.868 60.502 0.366 RESID 488 (V): CB 33.681 33.681 33.941 -0.260 RESID 488 (V): H 9.456 9.456 8.702 0.754 RESID 489 (D): N 128.884 128.884 128.506 0.378 RESID 489 (D): HA 4.301 4.301 4.262 0.039 RESID 489 (D): C 176.084 176.084 176.805 -0.721 RESID 489 (D): CA 54.537 54.537 54.615 -0.078 RESID 489 (D): CB 39.074 39.074 40.379 -1.304 RESID 489 (D): H 9.144 9.144 8.837 0.307 RESID 490 (G): N 102.410 102.410 104.419 -2.009 RESID 490 (G): C 175.998 175.998 174.187 1.811 RESID 490 (G): CA 44.818 44.818 44.997 -0.179 RESID 490 (G): H 8.210 8.210 8.111 0.099 RESID 491 (R): N 122.605 122.605 121.862 0.743 RESID 491 (R): HA 4.597 4.597 4.472 0.125 RESID 491 (R): C 173.256 173.256 175.384 -2.128 RESID 491 (R): CA 53.610 53.610 55.116 -1.506 RESID 491 (R): CB 32.040 32.040 31.291 0.750 RESID 491 (R): H 7.938 7.938 7.665 0.273 RESID 492 (V): N 123.769 123.769 123.921 -0.152 RESID 492 (V): HA 4.128 4.128 3.786 0.342 RESID 492 (V): C 173.470 173.470 175.221 -1.751 RESID 492 (V): CA 62.210 62.210 62.447 -0.237 RESID 492 (V): CB 32.040 32.040 31.395 0.645 RESID 492 (V): H 8.157 8.157 8.479 -0.322 RESID 493 (Y): N 124.842 124.842 126.305 -1.463 RESID 493 (Y): HA 4.632 4.632 4.760 -0.128 RESID 493 (Y): C 174.288 174.288 175.218 -0.930 RESID 493 (Y): CA 56.308 56.308 53.834 2.474 RESID 493 (Y): CB 40.481 40.481 40.736 -0.255 RESID 493 (Y): H 8.981 8.981 8.581 0.400 RESID 494 (Y): N 120.511 120.511 118.803 1.708 RESID 494 (Y): HA 4.763 4.763 5.227 -0.464 RESID 494 (Y): C 173.811 173.811 175.413 -1.602 RESID 494 (Y): CA 56.764 56.764 56.564 0.200 RESID 494 (Y): CB 38.722 38.722 39.941 -1.219 RESID 494 (Y): H 9.235 9.235 9.146 0.089 RESID 495 (I): N 124.930 124.930 122.672 2.258 RESID 495 (I): HA 4.780 4.780 4.858 -0.078 RESID 495 (I): C 174.764 174.764 175.463 -0.699 RESID 495 (I): CA 57.714 57.714 59.154 -1.440 RESID 495 (I): CB 36.729 36.729 40.694 -3.965 RESID 495 (I): H 9.136 9.136 9.173 -0.037 RESID 496 (C): N 127.535 127.535 127.546 -0.011 RESID 496 (C): HA 4.745 4.745 4.747 -0.002 RESID 496 (C): C 176.128 176.128 176.966 -0.838 RESID 496 (C): CA 60.574 60.574 58.925 1.649 RESID 496 (C): CB 29.227 29.227 27.951 1.276 RESID 496 (C): H 9.016 9.016 8.571 0.445 RESID 497 (I): N 129.645 129.645 125.750 3.895 RESID 497 (I): HA 4.176 4.176 4.208 -0.032 RESID 497 (I): C 177.925 177.925 176.532 1.393 RESID 497 (I): CA 63.447 63.447 64.087 -0.640 RESID 497 (I): CB 39.543 39.543 38.046 1.497 RESID 497 (I): H 8.295 8.295 8.152 0.143 RESID 498 (V): N 123.791 123.791 119.678 4.113 RESID 498 (V): HA 3.939 3.939 3.756 0.183 RESID 498 (V): C 176.127 176.127 177.624 -1.497 RESID 498 (V): CA 64.619 64.619 65.018 -0.399 RESID 498 (V): CB 32.275 32.275 31.895 0.380 RESID 498 (V): H 8.993 8.993 8.053 0.940 RESID 499 (C): N 117.267 117.267 112.024 5.243 RESID 499 (C): HA 5.157 5.157 4.851 0.306 RESID 499 (C): C 177.106 177.106 175.083 2.023 RESID 499 (C): CA 57.820 57.820 57.231 0.589 RESID 499 (C): CB 31.571 31.571 29.374 2.197 RESID 499 (C): H 8.307 8.307 8.081 0.226 RESID 500 (K): N 117.950 117.950 119.003 -1.053 RESID 500 (K): HA 4.306 4.306 4.053 0.253 RESID 500 (K): C 175.869 175.869 175.461 0.408 RESID 500 (K): CA 57.585 57.585 57.219 0.366 RESID 500 (K): CB 28.289 28.289 29.717 -1.428 RESID 500 (K): H 8.169 8.169 8.240 -0.071 RESID 501 (R): N 121.270 121.270 119.743 1.527 RESID 501 (R): HA 4.090 4.090 4.187 -0.097 RESID 501 (R): C 175.587 175.587 175.744 -0.157 RESID 501 (R): CA 58.289 58.289 55.990 2.299 RESID 501 (R): CB 29.694 29.694 31.161 -1.467 RESID 501 (R): H 8.071 8.071 7.761 0.310 RESID 502 (S): N 112.997 112.997 117.857 -4.860 RESID 502 (S): HA 5.003 5.003 4.760 0.243 RESID 502 (S): C 174.417 174.417 173.236 1.181 RESID 502 (S): CA 55.475 55.475 57.252 -1.777 RESID 502 (S): CB 65.088 65.088 64.407 0.681 RESID 502 (S): H 7.553 7.553 8.246 -0.693 RESID 503 (Y): N 121.115 121.115 122.521 -1.406 RESID 503 (Y): HA 4.996 4.996 4.622 0.374 RESID 503 (Y): C 173.707 173.707 175.485 -1.778 RESID 503 (Y): CA 57.585 57.585 57.839 -0.254 RESID 503 (Y): CB 42.244 42.244 41.891 0.353 RESID 503 (Y): H 8.958 8.958 8.615 0.343 RESID 504 (V): N 119.390 119.390 120.673 -1.283 RESID 504 (V): HA 4.376 4.376 4.044 0.332 RESID 504 (V): C 176.390 176.390 175.834 0.556 RESID 504 (V): CA 62.275 62.275 64.038 -1.763 RESID 504 (V): CB 33.025 33.025 32.500 0.525 RESID 504 (V): H 9.988 9.988 8.631 1.357 RESID 505 (C): N 113.800 113.800 116.424 -2.624 RESID 505 (C): HA 4.998 4.998 4.765 0.233 RESID 505 (C): C 176.603 176.603 175.126 1.477 RESID 505 (C): CA 56.647 56.647 57.792 -1.145 RESID 505 (C): CB 38.406 38.406 31.253 7.154 RESID 505 (C): H 7.518 7.518 7.757 -0.239 RESID 506 (L): N 129.535 129.535 124.378 5.157 RESID 506 (L): HA 3.325 3.325 3.503 -0.178 RESID 506 (L): C 174.727 174.727 177.686 -2.959 RESID 506 (L): CA 56.647 56.647 58.081 -1.434 RESID 506 (L): CB 39.308 39.308 41.132 -1.824 RESID 506 (L): H 8.602 8.602 8.680 -0.078 RESID 507 (T): N 108.833 108.833 110.085 -1.252 RESID 507 (T): HA 3.820 3.820 3.864 -0.044 RESID 507 (T): C 178.905 178.905 176.552 2.353 RESID 507 (T): CA 64.150 64.150 66.028 -1.879 RESID 507 (T): CB 66.260 66.260 67.889 -1.629 RESID 507 (T): H 8.087 8.087 8.156 -0.069 RESID 508 (S): N 119.009 119.009 119.018 -0.009 RESID 508 (S): HA 4.123 4.123 3.998 0.125 RESID 508 (S): C 178.467 178.467 175.879 2.588 RESID 508 (S): CA 59.461 59.461 61.313 -1.853 RESID 508 (S): CB 62.978 62.978 62.764 0.214 RESID 508 (S): H 7.230 7.230 7.370 -0.140 RESID 509 (L): N 127.365 127.365 123.465 3.900 RESID 509 (L): HA 3.216 3.216 3.306 -0.090 RESID 509 (L): C 176.740 176.740 177.690 -0.950 RESID 509 (L): CA 57.351 57.351 57.883 -0.532 RESID 509 (L): CB 39.074 39.074 41.725 -2.651 RESID 509 (L): H 7.114 7.114 7.115 -0.001 RESID 510 (R): N 119.955 119.955 117.866 2.089 RESID 510 (R): HA 3.843 3.843 3.902 -0.059 RESID 510 (R): C 178.472 178.472 178.771 -0.299 RESID 510 (R): CA 61.766 61.766 58.300 3.466 RESID 510 (R): CB 28.992 28.992 29.149 -0.157 RESID 510 (R): H 8.100 8.100 8.442 -0.342 RESID 511 (R): N 120.947 120.947 118.915 2.032 RESID 511 (R): HA 4.078 4.078 3.902 0.176 RESID 511 (R): C 178.262 178.262 178.312 -0.050 RESID 511 (R): CA 59.054 59.054 59.082 -0.028 RESID 511 (R): CB 29.695 29.695 29.875 -0.180 RESID 511 (R): H 7.802 7.802 7.964 -0.162 RESID 512 (H): N 116.820 116.820 118.472 -1.652 RESID 512 (H): HA 4.219 4.219 4.281 -0.062 RESID 512 (H): C 178.069 178.069 177.224 0.845 RESID 512 (H): CA 57.507 57.507 58.772 -1.265 RESID 512 (H): CB 27.390 27.390 30.061 -2.671 RESID 512 (H): H 7.809 7.809 7.918 -0.109 RESID 513 (F): N 118.415 118.415 121.165 -2.750 RESID 513 (F): HA 3.620 3.620 3.968 -0.348 RESID 513 (F): C 176.026 176.026 176.602 -0.576 RESID 513 (F): CA 61.102 61.102 61.753 -0.651 RESID 513 (F): CB 38.996 38.996 39.003 -0.007 RESID 513 (F): H 8.898 8.898 8.861 0.037 RESID 514 (N): N 114.080 114.080 118.768 -4.688 RESID 514 (N): HA 4.988 4.988 4.338 0.650 RESID 514 (N): C 176.236 176.236 177.318 -1.082 RESID 514 (N): CA 55.006 55.006 55.694 -0.688 RESID 514 (N): CB 40.129 40.129 38.548 1.581 RESID 514 (N): H 8.678 8.678 7.704 0.974 RESID 515 (I): N 114.035 114.035 118.309 -4.274 RESID 515 (I): HA 2.997 2.997 3.219 -0.222 RESID 515 (I): C 176.292 176.292 176.019 0.273 RESID 515 (I): CA 63.447 63.447 63.682 -0.235 RESID 515 (I): CB 37.198 37.198 37.574 -0.376 RESID 515 (I): H 7.919 7.919 7.836 0.083 RESID 516 (H): N 113.136 113.136 117.504 -4.368 RESID 516 (H): HA 4.767 4.767 4.542 0.225 RESID 516 (H): C 175.870 175.870 177.289 -1.419 RESID 516 (H): CA 54.542 54.542 58.297 -3.755 RESID 516 (H): CB 27.585 27.585 30.127 -2.542 RESID 516 (H): H 7.170 7.170 7.510 -0.340 RESID 517 (S): N 112.852 112.852 113.974 -1.122 RESID 517 (S): HA 4.359 4.359 4.314 0.045 RESID 517 (S): C 177.067 177.067 175.479 1.588 RESID 517 (S): CA 58.758 58.758 59.516 -0.758 RESID 517 (S): CB 63.447 63.447 64.238 -0.791 RESID 517 (S): H 7.886 7.886 7.808 0.078 RESID 518 (W): N 122.824 122.824 119.883 2.941 RESID 518 (W): HA 4.005 4.005 4.418 -0.413 RESID 518 (W): C 175.133 175.133 176.442 -1.309 RESID 518 (W): CA 57.820 57.820 58.760 -0.939 RESID 518 (W): CB 25.710 25.710 26.588 -0.878 RESID 518 (W): H 9.274 9.274 7.643 1.631 RESID 519 (E): N 119.673 119.673 115.067 4.606 RESID 519 (E): HA 4.042 4.042 4.097 -0.055 RESID 519 (E): C 175.353 175.353 176.617 -1.264 RESID 519 (E): CA 58.758 58.758 58.220 0.538 RESID 519 (E): CB 29.695 29.695 30.013 -0.318 RESID 519 (E): H 7.828 7.828 7.930 -0.102 RESID 520 (K): N 118.358 118.358 119.320 -0.962 RESID 520 (K): HA 4.544 4.544 4.393 0.151 RESID 520 (K): C 178.036 178.036 174.457 3.579 RESID 520 (K): CA 53.845 53.845 54.949 -1.104 RESID 520 (K): CB 34.385 34.385 34.422 -0.037 RESID 520 (K): H 9.085 9.085 7.968 1.117 RESID 521 (K): N 118.859 118.859 123.295 -4.436 RESID 521 (K): HA 4.658 4.658 4.323 0.335 RESID 521 (K): C 175.168 175.168 175.635 -0.467 RESID 521 (K): CA 54.537 54.537 55.667 -1.130 RESID 521 (K): CB 35.323 35.323 33.957 1.366 RESID 521 (K): H 8.238 8.238 8.261 -0.023 RESID 522 (Y): N 117.305 117.305 121.817 -4.512 RESID 522 (Y): HA 5.028 5.028 4.940 0.088 RESID 522 (Y): C 175.016 175.016 173.864 1.152 RESID 522 (Y): CA 54.537 54.537 54.930 -0.393 RESID 522 (Y): CB 37.198 37.198 38.239 -1.041 RESID 522 (Y): H 7.788 7.788 8.474 -0.686 RESID 523 (P): HA 5.026 5.026 4.968 0.058 RESID 523 (P): CA 61.806 61.806 62.210 -0.404 RESID 523 (P): CB 31.839 31.839 32.621 -0.782 RESID 524 (C): N 126.569 126.569 124.219 2.350 RESID 524 (C): HA 4.739 4.739 4.924 -0.185 RESID 524 (C): C 176.841 176.841 176.309 0.532 RESID 524 (C): CA 60.290 60.290 57.776 2.514 RESID 524 (C): CB 29.344 29.344 29.254 0.090 RESID 524 (C): H 9.210 9.210 8.823 0.387 RESID 525 (R): N 130.294 130.294 125.873 4.421 RESID 525 (R): HA 4.285 4.285 4.146 0.140 RESID 525 (R): C 176.390 176.390 177.133 -0.743 RESID 525 (R): CA 58.043 58.043 58.041 0.002 RESID 525 (R): CB 27.576 27.576 30.094 -2.518 RESID 525 (R): H 9.724 9.724 9.349 0.375 RESID 526 (Y): N 122.622 122.622 118.477 4.145 RESID 526 (Y): HA 4.517 4.517 4.367 0.150 RESID 526 (Y): C 176.659 176.659 175.837 0.822 RESID 526 (Y): CA 58.054 58.054 58.276 -0.222 RESID 526 (Y): CB 37.628 37.628 38.242 -0.614 RESID 526 (Y): H 10.439 10.439 8.024 2.415 RESID 527 (C): N 122.873 122.873 115.692 7.181 RESID 527 (C): HA 5.153 5.153 4.944 0.209 RESID 527 (C): C 175.243 175.243 174.104 1.139 RESID 527 (C): CA 58.148 58.148 56.485 1.663 RESID 527 (C): CB 30.164 30.164 31.291 -1.127 RESID 527 (C): H 8.462 8.462 7.636 0.826 RESID 528 (E): N 115.906 115.906 118.686 -2.780 RESID 528 (E): HA 4.453 4.453 4.253 0.200 RESID 528 (E): C 173.484 173.484 176.490 -3.006 RESID 528 (E): CA 57.390 57.390 56.428 0.961 RESID 528 (E): CB 29.608 29.608 29.310 0.298 RESID 528 (E): H 8.704 8.704 8.609 0.095 RESID 529 (K): N 125.068 125.068 121.667 3.401 RESID 529 (K): HA 4.041 4.041 4.167 -0.126 RESID 529 (K): C 176.881 176.881 175.019 1.862 RESID 529 (K): CA 57.585 57.585 57.065 0.520 RESID 529 (K): CB 33.212 33.212 33.217 -0.005 RESID 529 (K): H 8.696 8.696 7.637 1.059 RESID 530 (V): N 119.525 119.525 122.611 -3.086 RESID 530 (V): HA 4.541 4.541 4.293 0.248 RESID 530 (V): C 175.118 175.118 175.608 -0.490 RESID 530 (V): CA 60.633 60.633 61.107 -0.474 RESID 530 (V): CB 34.150 34.150 33.511 0.639 RESID 530 (V): H 8.054 8.054 8.222 -0.168 RESID 531 (F): N 122.568 122.568 127.194 -4.626 RESID 531 (F): C 174.185 174.185 174.724 -0.539 RESID 531 (F): CA 55.586 55.586 55.353 0.233 RESID 531 (F): CB 41.184 41.184 40.236 0.948 RESID 531 (F): H 8.167 8.167 8.753 -0.586 RESID 532 (P): HA 4.359 4.359 4.076 0.283 RESID 532 (P): CA 62.216 62.216 63.118 -0.902 RESID 532 (P): CB 29.930 29.930 32.032 -2.102 RESID 533 (L): N 122.335 122.335 116.995 5.340 RESID 533 (L): HA 4.086 4.086 4.217 -0.131 RESID 533 (L): C 175.091 175.091 176.937 -1.846 RESID 533 (L): CA 55.006 55.006 52.875 2.131 RESID 533 (L): CB 43.529 43.529 44.517 -0.988 RESID 533 (L): H 6.587 6.587 7.524 -0.937 RESID 534 (A): N 126.722 126.722 125.609 1.113 RESID 534 (A): HA 2.993 2.993 3.516 -0.523 RESID 534 (A): C 175.439 175.439 178.750 -3.311 RESID 534 (A): CA 54.537 54.537 55.029 -0.492 RESID 534 (A): CB 18.452 18.452 17.546 0.906 RESID 534 (A): H 7.698 7.698 7.930 -0.232 RESID 535 (E): N 119.354 119.354 117.769 1.585 RESID 535 (E): HA 4.675 4.675 4.006 0.669 RESID 535 (E): C 180.126 180.126 178.196 1.930 RESID 535 (E): CA 58.526 58.526 58.875 -0.349 RESID 535 (E): H 9.535 9.535 8.708 0.827 RESID 536 (Y): N 114.592 114.592 119.698 -5.106 RESID 536 (Y): HA 4.368 4.368 4.136 0.232 RESID 536 (Y): C 178.004 178.004 178.077 -0.073 RESID 536 (Y): CA 56.179 56.179 58.314 -2.135 RESID 536 (Y): CB 35.556 35.556 37.396 -1.840 RESID 536 (Y): H 6.552 6.552 8.003 -1.451 RESID 537 (R): N 119.820 119.820 119.632 0.188 RESID 537 (R): HA 3.209 3.209 3.285 -0.076 RESID 537 (R): C 179.469 179.469 178.240 1.229 RESID 537 (R): CA 59.131 59.131 60.046 -0.915 RESID 537 (R): CB 27.179 27.179 30.012 -2.833 RESID 537 (R): H 7.016 7.016 7.501 -0.485 RESID 538 (T): N 120.080 120.080 117.131 2.949 RESID 538 (T): HA 3.939 3.939 3.938 0.001 RESID 538 (T): C 177.538 177.538 176.638 0.900 RESID 538 (T): CA 66.026 66.026 66.597 -0.571 RESID 538 (T): CB 66.964 66.964 68.643 -1.679 RESID 538 (T): H 8.410 8.410 8.286 0.124 RESID 539 (K): N 117.252 117.252 118.962 -1.710 RESID 539 (K): HA 4.054 4.054 4.126 -0.072 RESID 539 (K): C 176.139 176.139 178.958 -2.819 RESID 539 (K): CA 57.116 57.116 57.673 -0.557 RESID 539 (K): CB 31.859 31.859 31.521 0.338 RESID 539 (K): H 8.012 8.012 8.186 -0.174 RESID 540 (H): N 118.983 118.983 120.754 -1.771 RESID 540 (H): HA 4.548 4.548 4.383 0.165 RESID 540 (H): C 179.568 179.568 177.530 2.038 RESID 540 (H): CA 58.758 58.758 59.226 -0.468 RESID 540 (H): CB 28.260 28.260 29.762 -1.502 RESID 540 (H): H 7.536 7.536 7.812 -0.276 RESID 541 (E): N 122.073 122.073 119.520 2.553 RESID 541 (E): HA 4.215 4.215 4.241 -0.026 RESID 541 (E): C 177.829 177.829 178.847 -1.018 RESID 541 (E): CA 61.181 61.181 59.100 2.081 RESID 541 (E): CB 29.712 29.712 29.757 -0.045 RESID 541 (E): H 9.540 9.540 8.384 1.156 RESID 542 (I): N 121.307 121.307 119.737 1.570 RESID 542 (I): HA 4.335 4.335 3.801 0.533 RESID 542 (I): C 179.666 179.666 177.734 1.932 RESID 542 (I): CA 61.806 61.806 65.237 -3.431 RESID 542 (I): CB 36.729 36.729 37.993 -1.264 RESID 542 (I): H 8.275 8.275 8.471 -0.196 RESID 543 (H): N 118.514 118.514 118.285 0.229 RESID 543 (H): HA 4.257 4.257 4.274 -0.017 RESID 543 (H): C 178.283 178.283 176.946 1.337 RESID 543 (H): CA 58.758 58.758 58.420 0.338 RESID 543 (H): CB 26.882 26.882 29.928 -3.046 RESID 543 (H): H 7.744 7.744 7.659 0.085 RESID 544 (H): N 115.805 115.805 116.888 -1.083 RESID 544 (H): HA 4.317 4.317 4.335 -0.018 RESID 544 (H): C 178.058 178.058 176.928 1.130 RESID 544 (H): CA 58.054 58.054 58.690 -0.635 RESID 544 (H): CB 36.882 36.882 30.345 6.537 RESID 544 (H): H 7.537 7.537 7.407 0.130 RESID 545 (T): N 109.469 109.469 110.209 -0.740 RESID 545 (T): HA 4.184 4.184 3.991 0.193 RESID 545 (T): C 177.277 177.277 175.805 1.472 RESID 545 (T): CA 62.509 62.509 63.661 -1.153 RESID 545 (T): CB 68.839 68.839 69.680 -0.841 RESID 545 (T): H 7.991 7.991 8.088 -0.097 RESID 546 (G): N 113.407 113.407 110.357 3.050 RESID 546 (G): C 177.501 177.501 173.500 4.001 RESID 546 (G): CA 44.935 44.935 45.002 -0.067 RESID 546 (G): H 8.530 8.530 8.138 0.392 RESID 547 (E): N 123.901 123.901 120.894 3.007 RESID 547 (E): HA 3.913 3.913 4.113 -0.200 RESID 547 (E): C 173.687 173.687 176.080 -2.393 RESID 547 (E): CA 56.413 56.413 56.312 0.101 RESID 547 (E): CB 29.123 29.123 30.383 -1.260 RESID 547 (E): H 7.301 7.301 7.615 -0.314 RESID 548 (R): N 128.505 128.505 126.042 2.463 RESID 548 (R): HA 4.444 4.444 4.422 0.022 RESID 548 (R): C 175.180 175.180 176.502 -1.322 RESID 548 (R): CA 55.059 55.059 56.977 -1.918 RESID 548 (R): CB 29.227 29.227 30.633 -1.406 RESID 548 (R): H 8.752 8.752 8.614 0.138 RESID 549 (R): N 121.815 121.815 118.381 3.434 RESID 549 (R): HA 4.205 4.205 4.596 -0.391 RESID 549 (R): C 175.850 175.850 175.408 0.442 RESID 549 (R): CA 57.350 57.350 56.129 1.221 RESID 549 (R): CB 32.980 32.980 32.469 0.511 RESID 549 (R): H 9.440 9.440 8.875 0.565 RESID 550 (Y): N 116.087 116.087 121.792 -5.705 RESID 550 (Y): C 176.129 176.129 174.623 1.506 RESID 550 (Y): CA 58.169 58.169 57.158 1.011 RESID 550 (Y): CB 38.994 38.994 38.340 0.654 RESID 550 (Y): H 8.287 8.287 7.748 0.539 RESID 551 (Q): N 125.096 125.096 124.808 0.288 RESID 551 (Q): HA 5.275 5.275 5.170 0.105 RESID 551 (Q): C 175.080 175.080 174.921 0.159 RESID 551 (Q): CA 53.610 53.610 54.198 -0.588 RESID 551 (Q): CB 31.152 31.152 32.188 -1.036 RESID 551 (Q): H 9.656 9.656 9.411 0.245 RESID 552 (C): N 128.697 128.697 126.315 2.382 RESID 552 (C): HA 4.584 4.584 4.718 -0.134 RESID 552 (C): C 175.231 175.231 175.218 0.013 RESID 552 (C): CA 59.461 59.461 60.221 -0.760 RESID 552 (C): CB 29.695 29.695 28.263 1.432 RESID 552 (C): H 9.427 9.427 9.349 0.078 RESID 553 (L): N 130.168 130.168 126.309 3.859 RESID 553 (L): HA 4.396 4.396 4.454 -0.058 RESID 553 (L): C 177.402 177.402 178.040 -0.638 RESID 553 (L): CA 55.710 55.710 56.187 -0.477 RESID 553 (L): CB 40.246 40.246 42.086 -1.840 RESID 553 (L): H 8.632 8.632 9.067 -0.435 RESID 554 (A): N 125.048 125.048 123.211 1.837 RESID 554 (A): HA 4.295 4.295 4.109 0.186 RESID 554 (A): C 177.657 177.657 178.104 -0.447 RESID 554 (A): CA 53.610 53.610 54.264 -0.654 RESID 554 (A): CB 16.577 16.577 18.778 -2.201 RESID 554 (A): H 8.847 8.847 8.212 0.635 RESID 555 (C): N 113.388 113.388 112.797 0.591 RESID 555 (C): HA 5.299 5.299 4.982 0.317 RESID 555 (C): C 178.854 178.854 176.021 2.833 RESID 555 (C): CA 57.820 57.820 57.219 0.601 RESID 555 (C): CB 31.665 31.665 29.638 2.027 RESID 555 (C): H 8.146 8.146 7.865 0.281 RESID 556 (G): N 114.264 114.264 110.049 4.215 RESID 556 (G): C 176.084 176.084 174.527 1.557 RESID 556 (G): CA 45.639 45.639 45.516 0.123 RESID 556 (G): H 8.104 8.104 8.199 -0.095 RESID 557 (K): N 123.318 123.318 121.220 2.098 RESID 557 (K): HA 4.110 4.110 4.148 -0.038 RESID 557 (K): C 174.300 174.300 175.683 -1.383 RESID 557 (K): CA 57.585 57.585 56.676 0.909 RESID 557 (K): CB 33.447 33.447 33.113 0.334 RESID 557 (K): H 8.043 8.043 7.599 0.444 RESID 558 (S): N 115.947 115.947 116.803 -0.856 RESID 558 (S): HA 5.661 5.661 5.305 0.356 RESID 558 (S): C 174.321 174.321 173.409 0.912 RESID 558 (S): CA 56.179 56.179 56.964 -0.785 RESID 558 (S): CB 65.088 65.088 65.103 -0.015 RESID 558 (S): H 7.864 7.864 8.101 -0.237 RESID 559 (F): N 117.815 117.815 121.584 -3.769 RESID 559 (F): HA 4.781 4.781 4.885 -0.104 RESID 559 (F): C 173.632 173.632 175.255 -1.623 RESID 559 (F): CA 56.687 56.687 57.202 -0.515 RESID 559 (F): CB 44.232 44.232 42.034 2.198 RESID 559 (F): H 9.488 9.488 9.016 0.472 RESID 560 (I): N 118.092 118.092 119.526 -1.434 RESID 560 (I): HA 4.470 4.470 4.165 0.305 RESID 560 (I): C 175.986 175.986 174.512 1.474 RESID 560 (I): CA 62.040 62.040 62.667 -0.627 RESID 560 (I): CB 39.308 39.308 38.484 0.824 RESID 560 (I): H 9.306 9.306 8.554 0.752 RESID 561 (N): N 114.751 114.751 112.305 2.446 RESID 561 (N): HA 4.683 4.683 5.050 -0.367 RESID 561 (N): C 175.350 175.350 174.544 0.806 RESID 561 (N): CA 50.797 50.797 51.800 -1.002 RESID 561 (N): CB 39.777 39.777 39.866 -0.089 RESID 561 (N): H 7.387 7.387 7.712 -0.325 RESID 562 (Y): N 118.833 118.833 121.004 -2.171 RESID 562 (Y): C 172.730 172.730 177.124 -4.394 RESID 562 (Y): CA 59.907 59.907 62.106 -2.199 RESID 562 (Y): CB 38.480 38.480 38.276 0.204 RESID 562 (Y): H 8.243 8.243 8.891 -0.648 RESID 563 (Q): N 119.525 119.525 118.533 0.992 RESID 563 (Q): HA 3.720 3.720 3.990 -0.270 RESID 563 (Q): C 176.326 176.326 178.445 -2.119 RESID 563 (Q): CA 61.102 61.102 59.665 1.437 RESID 563 (Q): CB 25.450 25.450 27.716 -2.266 RESID 563 (Q): H 8.524 8.524 8.514 0.010 RESID 564 (F): N 118.625 118.625 119.206 -0.581 RESID 564 (F): HA 4.427 4.427 4.212 0.215 RESID 564 (F): C 179.429 179.429 177.539 1.890 RESID 564 (F): CA 59.461 59.461 60.436 -0.975 RESID 564 (F): CB 38.488 38.488 38.702 -0.214 RESID 564 (F): H 8.904 8.904 8.916 -0.012 RESID 565 (M): N 120.996 120.996 119.274 1.722 RESID 565 (M): HA 3.720 3.720 2.994 0.726 RESID 565 (M): C 178.642 178.642 177.562 1.080 RESID 565 (M): CA 58.037 58.037 57.684 0.353 RESID 565 (M): H 7.153 7.153 7.751 -0.598 RESID 566 (S): N 115.706 115.706 115.557 0.149 RESID 566 (S): HA 3.720 3.720 3.795 -0.075 RESID 566 (S): C 176.710 176.710 176.407 0.303 RESID 566 (S): CA 60.633 60.633 61.605 -0.972 RESID 566 (S): CB 62.040 62.040 62.731 -0.691 RESID 566 (S): H 8.918 8.918 8.272 0.646 RESID 567 (S): N 114.335 114.335 116.997 -2.662 RESID 567 (S): HA 4.212 4.212 4.060 0.152 RESID 567 (S): C 176.849 176.849 176.703 0.146 RESID 567 (S): CA 60.868 60.868 61.272 -0.404 RESID 567 (S): CB 61.806 61.806 63.127 -1.321 RESID 567 (S): H 7.933 7.933 7.599 0.334 RESID 568 (H): N 120.659 120.659 122.620 -1.961 RESID 568 (H): HA 4.327 4.327 4.292 0.035 RESID 568 (H): C 177.652 177.652 177.491 0.161 RESID 568 (H): CA 58.992 58.992 59.326 -0.334 RESID 568 (H): CB 27.234 27.234 29.334 -2.100 RESID 568 (H): H 7.594 7.594 8.010 -0.416 RESID 569 (I): N 120.858 120.858 119.532 1.326 RESID 569 (I): HA 3.562 3.562 3.550 0.012 RESID 569 (I): C 175.925 175.925 178.276 -2.351 RESID 569 (I): CA 66.729 66.729 65.179 1.550 RESID 569 (I): CB 37.198 37.198 37.750 -0.552 RESID 569 (I): H 8.640 8.640 7.982 0.658 RESID 570 (K): N 118.876 118.876 119.888 -1.012 RESID 570 (K): HA 4.329 4.329 4.260 0.069 RESID 570 (K): C 178.927 178.927 179.210 -0.283 RESID 570 (K): CA 59.461 59.461 59.432 0.029 RESID 570 (K): CB 32.743 32.743 32.671 0.072 RESID 570 (K): H 8.463 8.463 7.942 0.521 RESID 571 (S): N 112.612 112.612 114.223 -1.611 RESID 571 (S): HA 4.323 4.323 4.251 0.072 RESID 571 (S): C 179.258 179.258 176.018 3.240 RESID 571 (S): CA 59.930 59.930 61.270 -1.339 RESID 571 (S): CB 62.978 62.978 63.437 -0.459 RESID 571 (S): H 7.997 7.997 8.085 -0.088 RESID 572 (V): N 120.208 120.208 120.566 -0.358 RESID 572 (V): HA 3.789 3.789 3.749 0.040 RESID 572 (V): C 176.245 176.245 176.962 -0.717 RESID 572 (V): CA 63.916 63.916 64.737 -0.821 RESID 572 (V): CB 31.337 31.337 31.965 -0.628 RESID 572 (V): H 8.615 8.615 7.853 0.762 RESID 573 (H): N 113.735 113.735 117.061 -3.326 RESID 573 (H): HA 5.102 5.102 4.655 0.447 RESID 573 (H): C 177.042 177.042 174.705 2.337 RESID 573 (H): CA 53.376 53.376 55.266 -1.890 RESID 573 (H): CB 28.210 28.210 30.157 -1.946 RESID 573 (H): H 7.067 7.067 7.578 -0.511 RESID 574 (S): N 112.537 112.537 112.675 -0.138 RESID 574 (S): HA 4.421 4.421 4.299 0.122 RESID 574 (S): C 174.525 174.525 173.754 0.771 RESID 574 (S): CA 58.054 58.054 59.614 -1.560 RESID 574 (S): CB 61.102 61.102 61.807 -0.705 RESID 574 (S): H 7.325 7.325 8.110 -0.785 RESID 575 (Q): N 117.032 117.032 117.534 -0.502 RESID 575 (Q): HA 4.659 4.659 4.517 0.142 RESID 575 (Q): C 173.993 173.993 173.593 0.400 RESID 575 (Q): CA 53.376 53.376 54.123 -0.747 RESID 575 (Q): CB 32.743 32.743 32.903 -0.160 RESID 575 (Q): H 7.480 7.480 7.272 0.208 RESID 576 (D): N 118.953 118.953 121.329 -2.376 RESID 576 (D): HA 4.992 4.992 4.972 0.020 RESID 576 (D): C 173.387 173.387 176.001 -2.614 RESID 576 (D): CA 50.094 50.094 50.026 0.068 RESID 576 (D): CB 41.301 41.301 42.098 -0.797 RESID 576 (D): H 8.173 8.173 8.548 -0.375 RESID 577 (P): HA 4.629 4.629 4.733 -0.104 RESID 577 (P): CA 63.212 63.212 63.836 -0.624 RESID 577 (P): CB 31.806 31.806 32.671 -0.865 RESID 578 (S): N 114.986 114.986 113.325 1.661 RESID 578 (S): HA 4.820 4.820 4.452 0.368 RESID 578 (S): C 176.301 176.301 175.726 0.575 RESID 578 (S): CA 58.054 58.054 59.036 -0.982 RESID 578 (S): CB 63.447 63.447 63.418 0.029 RESID 578 (S): H 8.387 8.387 8.292 0.095 RESID 579 (G): N 111.279 111.279 110.513 0.766 RESID 579 (G): C 175.262 175.262 174.256 1.006 RESID 579 (G): CA 44.935 44.935 45.026 -0.091 RESID 579 (G): H 8.554 8.554 7.425 1.129 RESID 580 (D): N 121.402 121.402 119.966 1.436 RESID 580 (D): HA 4.700 4.700 4.785 -0.085 RESID 580 (D): C 174.329 174.329 176.697 -2.368 RESID 580 (D): CA 53.845 53.845 53.793 0.052 RESID 580 (D): CB 40.012 40.012 40.354 -0.342 RESID 580 (D): H 8.386 8.386 8.316 0.070 RESID 581 (S): N 115.668 115.668 116.447 -0.779 RESID 581 (S): HA 4.421 4.421 4.383 0.038 RESID 581 (S): C 176.108 176.108 174.968 1.140 RESID 581 (S): CA 58.054 58.054 58.912 -0.858 RESID 581 (S): CB 63.212 63.212 64.112 -0.900 RESID 581 (S): H 8.015 8.015 8.231 -0.216 RESID 582 (K): N 120.544 120.544 120.210 0.334 RESID 582 (K): HA 4.329 4.329 4.014 0.315 RESID 582 (K): C 174.302 174.302 175.411 -1.109 RESID 582 (K): CA 55.944 55.944 56.925 -0.981 RESID 582 (K): CB 30.868 30.868 30.142 0.726 RESID 582 (K): H 8.453 8.453 8.387 0.066 RESID 583 (L): N 119.514 119.514 118.600 0.914 RESID 583 (L): HA 4.458 4.458 4.423 0.035 RESID 583 (L): C 176.924 176.924 175.109 1.815 RESID 583 (L): CA 54.303 54.303 54.322 -0.019 RESID 583 (L): CB 43.060 43.060 42.337 0.723 RESID 583 (L): H 8.391 8.391 8.524 -0.133 RESID 584 (Y): N 115.291 115.291 114.678 0.613 RESID 584 (Y): HA 5.714 5.714 5.502 0.212 RESID 584 (Y): C 175.675 175.675 173.598 2.077 RESID 584 (Y): CA 54.303 54.303 55.033 -0.730 RESID 584 (Y): CB 42.420 42.420 41.804 0.616 RESID 584 (Y): H 7.625 7.625 7.160 0.465 RESID 585 (R): N 120.321 120.321 120.960 -0.639 RESID 585 (R): HA 4.407 4.407 4.594 -0.187 RESID 585 (R): C 172.342 172.342 174.042 -1.700 RESID 585 (R): CA 53.376 53.376 54.357 -0.981 RESID 585 (R): CB 33.916 33.916 34.810 -0.895 RESID 585 (R): H 9.141 9.141 8.938 0.203 RESID 586 (L): N 129.013 129.013 127.579 1.434 RESID 586 (L): HA 4.768 4.768 5.126 -0.358 RESID 586 (L): C 173.449 173.449 175.546 -2.097 RESID 586 (L): CA 52.438 52.438 54.112 -1.674 RESID 586 (L): CB 41.653 41.653 43.091 -1.438 RESID 586 (L): H 8.581 8.581 8.621 -0.040 RESID 587 (H): N 127.447 127.447 126.005 1.442 RESID 587 (H): HA 4.650 4.650 5.004 -0.354 RESID 587 (H): C 175.512 175.512 173.281 2.231 RESID 587 (H): CA 55.544 55.544 54.170 1.374 RESID 587 (H): CB 29.930 29.930 31.219 -1.289 RESID 587 (H): H 9.132 9.132 8.944 0.188 RESID 588 (P): HA 4.441 4.441 4.454 -0.013 RESID 588 (P): CA 62.509 62.509 63.656 -1.147 RESID 588 (P): CB 31.688 31.688 32.177 -0.489 RESID 589 (C): N 124.057 124.057 122.586 1.471 RESID 589 (C): HA 4.275 4.275 4.550 -0.275 RESID 589 (C): C 174.401 174.401 174.786 -0.385 RESID 589 (C): CA 58.289 58.289 58.621 -0.332 RESID 589 (C): CB 26.413 26.413 28.938 -2.525 RESID 589 (C): H 9.475 9.475 8.709 0.766 RESID 590 (R): N 130.942 130.942 124.752 6.190 RESID 590 (R): HA 4.689 4.689 4.561 0.128 RESID 590 (R): C 175.091 175.091 176.696 -1.605 RESID 590 (R): CA 55.241 55.241 55.854 -0.613 RESID 590 (R): CB 30.633 30.633 31.485 -0.852 RESID 590 (R): H 7.227 7.227 9.301 -2.074 RESID 591 (S): N 117.243 117.243 116.406 0.837 RESID 591 (S): HA 4.342 4.342 4.343 -0.001 RESID 591 (S): C 178.367 178.367 175.134 3.233 RESID 591 (S): CA 59.695 59.695 60.840 -1.145 RESID 591 (S): CB 61.923 61.923 64.085 -2.162 RESID 591 (S): H 9.571 9.571 8.748 0.823 RESID 592 (L): N 121.308 121.308 117.777 3.531 RESID 592 (L): HA 4.778 4.778 4.791 -0.013 RESID 592 (L): C 173.260 173.260 175.244 -1.984 RESID 592 (L): CA 52.846 52.846 53.033 -0.187 RESID 592 (L): CB 45.404 45.404 43.133 2.271 RESID 592 (L): H 7.369 7.369 7.417 -0.048 RESID 593 (Q): N 122.109 122.109 119.358 2.751 RESID 593 (Q): HA 4.564 4.564 4.435 0.129 RESID 593 (Q): C 175.827 175.827 175.151 0.676 RESID 593 (Q): CA 54.303 54.303 56.137 -1.834 RESID 593 (Q): CB 26.882 26.882 27.588 -0.706 RESID 593 (Q): H 8.599 8.599 8.473 0.126 RESID 594 (I): N 118.085 118.085 121.038 -2.953 RESID 594 (I): HA 4.755 4.755 4.589 0.166 RESID 594 (I): C 175.093 175.093 174.473 0.620 RESID 594 (I): CA 58.831 58.831 59.111 -0.280 RESID 594 (I): CB 42.591 42.591 40.915 1.676 RESID 594 (I): H 7.635 7.635 7.876 -0.241 RESID 595 (R): N 123.800 123.800 121.147 2.653 RESID 595 (R): HA 4.038 4.038 4.396 -0.358 RESID 595 (R): C 175.440 175.440 175.554 -0.114 RESID 595 (R): CA 56.386 56.386 55.673 0.713 RESID 595 (R): CB 30.516 30.516 30.768 -0.252 RESID 595 (R): H 9.075 9.075 8.171 0.904 RESID 596 (Q): N 124.290 124.290 120.816 3.474 RESID 596 (Q): HA 4.420 4.420 4.359 0.061 RESID 596 (Q): C 174.630 174.630 174.845 -0.215 RESID 596 (Q): CA 52.907 52.907 54.530 -1.623 RESID 596 (Q): CB 30.164 30.164 30.648 -0.483 RESID 596 (Q): H 8.495 8.495 8.368 0.127 RESID 597 (Y): N 121.829 121.829 121.625 0.204 RESID 597 (Y): HA 4.767 4.767 4.210 0.557 RESID 597 (Y): C 175.453 175.453 177.148 -1.695 RESID 597 (Y): CA 57.467 57.467 58.032 -0.565 RESID 597 (Y): CB 38.839 38.839 38.674 0.165 RESID 597 (Y): H 7.966 7.966 8.432 -0.466 RESID 598 (A): N 129.272 129.272 125.971 3.301 RESID 598 (A): HA 4.191 4.191 4.098 0.093 RESID 598 (A): C 177.425 177.425 177.350 0.075 RESID 598 (A): CA 54.040 54.040 54.041 -0.001 RESID 598 (A): CB 17.749 17.749 18.101 -0.352 RESID 598 (A): H 9.540 9.540 8.810 0.730 RESID 599 (Y): N 115.845 115.845 113.712 2.133 RESID 599 (Y): HA 4.560 4.560 4.577 -0.017 RESID 599 (Y): C 173.276 173.276 175.875 -2.599 RESID 599 (Y): CA 58.172 58.172 58.263 -0.091 RESID 599 (Y): CB 36.432 36.432 38.325 -1.893 RESID 599 (Y): H 8.496 8.496 7.926 0.570 RESID 600 (L): N 120.764 120.764 119.620 1.144 RESID 600 (L): HA 4.260 4.260 4.326 -0.066 RESID 600 (L): C 176.164 176.164 178.071 -1.907 RESID 600 (L): CA 54.303 54.303 55.400 -1.097 RESID 600 (L): CB 41.419 41.419 41.410 0.009 RESID 600 (L): H 7.299 7.299 7.661 -0.362 RESID 601 (S): N 114.419 114.419 112.933 1.486 RESID 601 (S): HA 4.418 4.418 4.350 0.068 RESID 601 (S): C 177.754 177.754 174.454 3.300 RESID 601 (S): CA 58.054 58.054 58.595 -0.541 RESID 601 (S): CB 63.212 63.212 63.514 -0.302 RESID 601 (S): H 7.896 7.896 7.523 0.373 RESID 602 (D): N 122.293 122.293 121.701 0.592 RESID 602 (D): HA 4.651 4.651 4.700 -0.049 RESID 602 (D): C 174.087 174.087 175.298 -1.211 RESID 602 (D): CA 53.845 53.845 54.507 -0.662 RESID 602 (D): CB 40.481 40.481 41.827 -1.346 RESID 602 (D): H 8.257 8.257 7.840 0.417 RESID 603 (R): N 121.398 121.398 120.843 0.555 RESID 603 (R): HA 4.454 4.454 4.560 -0.106 RESID 603 (R): C 176.111 176.111 175.978 0.133 RESID 603 (R): CA 55.241 55.241 55.403 -0.162 RESID 603 (R): CB 30.164 30.164 31.398 -1.234 RESID 603 (R): H 8.234 8.234 8.442 -0.208 N HA C CA CB H RESID 474 (K): 0.706 -0.120 -1.566 0.250 -0.355 0.165 RESID 475 (R): -3.172 -0.137 1.344 -0.155 -0.678 0.252 RESID 476 (M): -1.850 -0.219 0.822 -0.807 -2.861 -0.152 RESID 477 (K): 0.205 -0.166 0.774 -0.676 -0.154 -0.075 RESID 478 (V): 5.351 -0.352 0.984 0.913 -0.744 0.375 RESID 479 (K): 3.971 -0.068 -0.552 -1.236 -0.871 0.057 RESID 480 (H): 2.146 0.009 2.103 -1.159 -2.376 0.258 RESID 481 (D): ----- -0.263 -0.980 -1.359 -1.631 ----- RESID 482 (D): -1.426 0.070 0.166 -0.693 -1.122 -0.433 RESID 483 (H): 0.935 0.536 2.594 0.091 0.243 0.491 RESID 484 (Y): 1.685 -0.011 6.253 -1.141 -0.633 -0.174 RESID 485 (E): -0.647 -0.003 -1.635 -0.704 -0.343 0.138 RESID 486 (L): -0.791 -0.062 0.740 -0.752 0.736 -0.003 RESID 487 (I): -2.449 0.523 -0.839 -1.578 -0.874 0.104 RESID 488 (V): 0.854 0.168 1.455 0.366 -0.260 0.754 RESID 489 (D): 0.378 0.039 -0.721 -0.078 -1.304 0.307 RESID 490 (G): -2.009 ----- 1.811 -0.179 ----- 0.099 RESID 491 (R): 0.743 0.125 -2.128 -1.506 0.750 0.273 RESID 492 (V): -0.152 0.342 -1.751 -0.237 0.645 -0.322 RESID 493 (Y): -1.463 -0.128 -0.930 2.474 -0.255 0.400 RESID 494 (Y): 1.708 -0.464 -1.602 0.200 -1.219 0.089 RESID 495 (I): 2.258 -0.078 -0.699 -1.440 -3.965 -0.037 RESID 496 (C): -0.011 -0.002 -0.838 1.649 1.276 0.445 RESID 497 (I): 3.895 -0.032 1.393 -0.640 1.497 0.143 RESID 498 (V): 4.113 0.183 -1.497 -0.399 0.380 0.940 RESID 499 (C): 5.243 0.306 2.023 0.589 2.197 0.226 RESID 500 (K): -1.053 0.253 0.408 0.366 -1.428 -0.071 RESID 501 (R): 1.527 -0.097 -0.157 2.299 -1.467 0.310 RESID 502 (S): -4.860 0.243 1.181 -1.777 0.681 -0.693 RESID 503 (Y): -1.406 0.374 -1.778 -0.254 0.353 0.343 RESID 504 (V): -1.283 0.332 0.556 -1.763 0.525 1.357 RESID 505 (C): -2.624 0.233 1.477 -1.145 7.154 -0.239 RESID 506 (L): 5.157 -0.178 -2.959 -1.434 -1.824 -0.078 RESID 507 (T): -1.252 -0.044 2.353 -1.879 -1.629 -0.069 RESID 508 (S): -0.009 0.125 2.588 -1.853 0.214 -0.140 RESID 509 (L): 3.900 -0.090 -0.950 -0.532 -2.651 -0.001 RESID 510 (R): 2.089 -0.059 -0.299 3.466 -0.157 -0.342 RESID 511 (R): 2.032 0.176 -0.050 -0.028 -0.180 -0.162 RESID 512 (H): -1.652 -0.062 0.845 -1.265 -2.671 -0.109 RESID 513 (F): -2.750 -0.348 -0.576 -0.651 -0.007 0.037 RESID 514 (N): -4.688 0.650 -1.082 -0.688 1.581 0.974 RESID 515 (I): -4.274 -0.222 0.273 -0.235 -0.376 0.083 RESID 516 (H): -4.368 0.225 -1.419 -3.755 -2.542 -0.340 RESID 517 (S): -1.122 0.045 1.588 -0.758 -0.791 0.078 RESID 518 (W): 2.941 -0.413 -1.309 -0.939 -0.878 1.631 RESID 519 (E): 4.606 -0.055 -1.264 0.538 -0.318 -0.102 RESID 520 (K): -0.962 0.151 3.579 -1.104 -0.037 1.117 RESID 521 (K): -4.436 0.335 -0.467 -1.130 1.366 -0.023 RESID 522 (Y): -4.512 0.088 1.152 -0.393 -1.041 -0.686 RESID 523 (P): ----- 0.058 ----- -0.404 -0.782 ----- RESID 524 (C): 2.350 -0.185 0.532 2.514 0.090 0.387 RESID 525 (R): 4.421 0.140 -0.743 0.002 -2.518 0.375 RESID 526 (Y): 4.145 0.150 0.822 -0.222 -0.614 2.415 RESID 527 (C): 7.181 0.209 1.139 1.663 -1.127 0.826 RESID 528 (E): -2.780 0.200 -3.006 0.961 0.298 0.095 RESID 529 (K): 3.401 -0.126 1.862 0.520 -0.005 1.059 RESID 530 (V): -3.086 0.248 -0.490 -0.474 0.639 -0.168 RESID 531 (F): -4.626 ----- -0.539 0.233 0.948 -0.586 RESID 532 (P): ----- 0.283 ----- -0.902 -2.102 ----- RESID 533 (L): 5.340 -0.131 -1.846 2.131 -0.988 -0.937 RESID 534 (A): 1.113 -0.523 -3.311 -0.492 0.906 -0.232 RESID 535 (E): 1.585 0.669 1.930 -0.349 ----- 0.827 RESID 536 (Y): -5.106 0.232 -0.073 -2.135 -1.840 -1.451 RESID 537 (R): 0.188 -0.076 1.229 -0.915 -2.833 -0.485 RESID 538 (T): 2.949 0.001 0.900 -0.571 -1.679 0.124 RESID 539 (K): -1.710 -0.072 -2.819 -0.557 0.338 -0.174 RESID 540 (H): -1.771 0.165 2.038 -0.468 -1.502 -0.276 RESID 541 (E): 2.553 -0.026 -1.018 2.081 -0.045 1.156 RESID 542 (I): 1.570 0.533 1.932 -3.431 -1.264 -0.196 RESID 543 (H): 0.229 -0.017 1.337 0.338 -3.046 0.085 RESID 544 (H): -1.083 -0.018 1.130 -0.635 6.537 0.130 RESID 545 (T): -0.740 0.193 1.472 -1.153 -0.841 -0.097 RESID 546 (G): 3.050 ----- 4.001 -0.067 ----- 0.392 RESID 547 (E): 3.007 -0.200 -2.393 0.101 -1.260 -0.314 RESID 548 (R): 2.463 0.022 -1.322 -1.918 -1.406 0.138 RESID 549 (R): 3.434 -0.391 0.442 1.221 0.511 0.565 RESID 550 (Y): -5.705 ----- 1.506 1.011 0.654 0.539 RESID 551 (Q): 0.288 0.105 0.159 -0.588 -1.036 0.245 RESID 552 (C): 2.382 -0.134 0.013 -0.760 1.432 0.078 RESID 553 (L): 3.859 -0.058 -0.638 -0.477 -1.840 -0.435 RESID 554 (A): 1.837 0.186 -0.447 -0.654 -2.201 0.635 RESID 555 (C): 0.591 0.317 2.833 0.601 2.027 0.281 RESID 556 (G): 4.215 ----- 1.557 0.123 ----- -0.095 RESID 557 (K): 2.098 -0.038 -1.383 0.909 0.334 0.444 RESID 558 (S): -0.856 0.356 0.912 -0.785 -0.015 -0.237 RESID 559 (F): -3.769 -0.104 -1.623 -0.515 2.198 0.472 RESID 560 (I): -1.434 0.305 1.474 -0.627 0.824 0.752 RESID 561 (N): 2.446 -0.367 0.806 -1.002 -0.089 -0.325 RESID 562 (Y): -2.171 ----- -4.394 -2.199 0.204 -0.648 RESID 563 (Q): 0.992 -0.270 -2.119 1.437 -2.266 0.010 RESID 564 (F): -0.581 0.215 1.890 -0.975 -0.214 -0.012 RESID 565 (M): 1.722 0.726 1.080 0.353 ----- -0.598 RESID 566 (S): 0.149 -0.075 0.303 -0.972 -0.691 0.646 RESID 567 (S): -2.662 0.152 0.146 -0.404 -1.321 0.334 RESID 568 (H): -1.961 0.035 0.161 -0.334 -2.100 -0.416 RESID 569 (I): 1.326 0.012 -2.351 1.550 -0.552 0.658 RESID 570 (K): -1.012 0.069 -0.283 0.029 0.072 0.521 RESID 571 (S): -1.611 0.072 3.240 -1.339 -0.459 -0.088 RESID 572 (V): -0.358 0.040 -0.717 -0.821 -0.628 0.762 RESID 573 (H): -3.326 0.447 2.337 -1.890 -1.946 -0.511 RESID 574 (S): -0.138 0.122 0.771 -1.560 -0.705 -0.785 RESID 575 (Q): -0.502 0.142 0.400 -0.747 -0.160 0.208 RESID 576 (D): -2.376 0.020 -2.614 0.068 -0.797 -0.375 RESID 577 (P): ----- -0.104 ----- -0.624 -0.865 ----- RESID 578 (S): 1.661 0.368 0.575 -0.982 0.029 0.095 RESID 579 (G): 0.766 ----- 1.006 -0.091 ----- 1.129 RESID 580 (D): 1.436 -0.085 -2.368 0.052 -0.342 0.070 RESID 581 (S): -0.779 0.038 1.140 -0.858 -0.900 -0.216 RESID 582 (K): 0.334 0.315 -1.109 -0.981 0.726 0.066 RESID 583 (L): 0.914 0.035 1.815 -0.019 0.723 -0.133 RESID 584 (Y): 0.613 0.212 2.077 -0.730 0.616 0.465 RESID 585 (R): -0.639 -0.187 -1.700 -0.981 -0.895 0.203 RESID 586 (L): 1.434 -0.358 -2.097 -1.674 -1.438 -0.040 RESID 587 (H): 1.442 -0.354 2.231 1.374 -1.289 0.188 RESID 588 (P): ----- -0.013 ----- -1.147 -0.489 ----- RESID 589 (C): 1.471 -0.275 -0.385 -0.332 -2.525 0.766 RESID 590 (R): 6.190 0.128 -1.605 -0.613 -0.852 -2.074 RESID 591 (S): 0.837 -0.001 3.233 -1.145 -2.162 0.823 RESID 592 (L): 3.531 -0.013 -1.984 -0.187 2.271 -0.048 RESID 593 (Q): 2.751 0.129 0.676 -1.834 -0.706 0.126 RESID 594 (I): -2.953 0.166 0.620 -0.280 1.676 -0.241 RESID 595 (R): 2.653 -0.358 -0.114 0.713 -0.252 0.904 RESID 596 (Q): 3.474 0.061 -0.215 -1.623 -0.483 0.127 RESID 597 (Y): 0.204 0.557 -1.695 -0.565 0.165 -0.466 RESID 598 (A): 3.301 0.093 0.075 -0.001 -0.352 0.730 RESID 599 (Y): 2.133 -0.017 -2.599 -0.091 -1.893 0.570 RESID 600 (L): 1.144 -0.066 -1.907 -1.097 0.009 -0.362 RESID 601 (S): 1.486 0.068 3.300 -0.541 -0.302 0.373 RESID 602 (D): 0.592 -0.049 -1.211 -0.662 -1.346 0.417 RESID 603 (R): 0.555 -0.106 0.133 -0.162 -1.234 -0.208 DATA CS_STAT_INFO N RMS: 2.700 ppm Count: 125 Average Difference: -0.458 +/- 2.672 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 132 Average Difference: -0.059 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 1.730 ppm Count: 126 Average Difference: -0.115 +/- 1.733 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 131 Average Difference: 0.396 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.571 ppm Count: 125 Average Difference: 0.436 +/- 1.515 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 125 Average Difference: -0.129 +/- 0.563 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 5.241 -0.426 RESID 473 (N): CA 52.204 52.204 53.263 -1.059 RESID 473 (N): CB 38.371 38.371 39.499 -1.128 RESID 474 (K): N 122.150 122.150 119.923 2.227 RESID 474 (K): HA 4.375 4.375 4.885 -0.510 RESID 474 (K): C 174.965 174.965 175.066 -0.101 RESID 474 (K): CA 55.944 55.944 55.241 0.703 RESID 474 (K): CB 32.405 32.405 34.780 -2.375 RESID 474 (K): H 8.586 8.586 8.377 0.209 RESID 475 (R): N 122.278 122.278 121.220 1.058 RESID 475 (R): HA 4.374 4.374 4.894 -0.520 RESID 475 (R): C 176.695 176.695 174.955 1.740 RESID 475 (R): CA 55.944 55.944 55.129 0.815 RESID 475 (R): CB 30.164 30.164 32.453 -2.289 RESID 475 (R): H 8.662 8.662 8.918 -0.256 RESID 476 (M): N 122.046 122.046 120.497 1.549 RESID 476 (M): HA 4.496 4.496 4.728 -0.232 RESID 476 (M): C 176.359 176.359 174.751 1.608 RESID 476 (M): CA 54.537 54.537 54.577 -0.040 RESID 476 (M): CB 32.509 32.509 34.930 -2.421 RESID 476 (M): H 8.490 8.490 8.362 0.128 RESID 477 (K): N 123.768 123.768 123.158 0.610 RESID 477 (K): HA 4.384 4.384 4.561 -0.177 RESID 477 (K): C 176.015 176.015 175.122 0.893 RESID 477 (K): CA 55.834 55.834 55.885 -0.051 RESID 477 (K): CB 32.107 32.107 31.645 0.462 RESID 477 (K): H 8.472 8.472 8.353 0.119 RESID 478 (V): N 122.460 122.460 116.003 6.457 RESID 478 (V): HA 4.054 4.054 4.167 -0.113 RESID 478 (V): C 176.320 176.320 175.693 0.627 RESID 478 (V): CA 61.337 61.337 61.325 0.012 RESID 478 (V): CB 32.275 32.275 31.985 0.290 RESID 478 (V): H 8.230 8.230 7.634 0.596 RESID 479 (K): N 126.119 126.119 125.236 0.883 RESID 479 (K): HA 4.365 4.365 4.083 0.282 RESID 479 (K): C 175.605 175.605 175.572 0.033 RESID 479 (K): CA 55.006 55.006 56.134 -1.128 RESID 479 (K): CB 32.098 32.098 32.992 -0.894 RESID 479 (K): H 8.453 8.453 8.277 0.176 RESID 480 (H): N 121.065 121.065 119.776 1.289 RESID 480 (H): HA 4.713 4.713 4.711 0.002 RESID 480 (H): C 175.937 175.937 175.418 0.519 RESID 480 (H): CA 54.537 54.537 55.350 -0.813 RESID 480 (H): CB 30.047 30.047 31.826 -1.779 RESID 480 (H): H 8.559 8.559 8.354 0.205 RESID 481 (D): HA 4.392 4.392 4.578 -0.186 RESID 481 (D): C 174.413 174.413 175.866 -1.453 RESID 481 (D): CA 52.907 52.907 54.871 -1.964 RESID 481 (D): CB 39.543 39.543 40.745 -1.202 RESID 482 (D): N 118.362 118.362 117.965 0.397 RESID 482 (D): HA 4.710 4.710 4.500 0.210 RESID 482 (D): C 175.104 175.104 175.137 -0.033 RESID 482 (D): CA 53.376 53.376 53.958 -0.582 RESID 482 (D): CB 39.308 39.308 39.385 -0.077 RESID 482 (D): H 8.216 8.216 8.405 -0.189 RESID 483 (H): N 113.578 113.578 113.016 0.562 RESID 483 (H): HA 5.886 5.886 5.329 0.557 RESID 483 (H): C 175.274 175.274 172.792 2.482 RESID 483 (H): CA 55.241 55.241 55.300 -0.059 RESID 483 (H): CB 32.040 32.040 31.384 0.657 RESID 483 (H): H 7.692 7.692 7.081 0.611 RESID 484 (Y): N 116.271 116.271 114.479 1.792 RESID 484 (Y): HA 5.003 5.003 4.962 0.041 RESID 484 (Y): C 180.038 180.038 173.780 6.258 RESID 484 (Y): CA 55.241 55.241 56.418 -1.177 RESID 484 (Y): CB 39.777 39.777 40.363 -0.586 RESID 484 (Y): H 8.493 8.493 8.872 -0.379 RESID 485 (E): N 120.840 120.840 121.488 -0.648 RESID 485 (E): HA 5.301 5.301 5.269 0.032 RESID 485 (E): C 174.101 174.101 175.765 -1.664 RESID 485 (E): CA 54.772 54.772 55.492 -0.720 RESID 485 (E): CB 31.337 31.337 31.648 -0.311 RESID 485 (E): H 8.873 8.873 8.695 0.178 RESID 486 (L): N 125.807 125.807 126.011 -0.204 RESID 486 (L): HA 4.762 4.762 4.796 -0.034 RESID 486 (L): C 175.613 175.613 174.882 0.731 RESID 486 (L): CA 53.645 53.645 54.586 -0.941 RESID 486 (L): CB 45.873 45.873 45.159 0.714 RESID 486 (L): H 8.957 8.957 8.910 0.047 RESID 487 (I): N 125.332 125.332 127.878 -2.546 RESID 487 (I): HA 5.007 5.007 4.489 0.518 RESID 487 (I): C 174.543 174.543 175.412 -0.869 RESID 487 (I): CA 59.695 59.695 61.362 -1.667 RESID 487 (I): CB 37.433 37.433 38.233 -0.800 RESID 487 (I): H 8.549 8.549 8.405 0.144 RESID 488 (V): N 129.307 129.307 128.168 1.139 RESID 488 (V): HA 4.304 4.304 4.157 0.147 RESID 488 (V): C 176.678 176.678 175.454 1.224 RESID 488 (V): CA 60.868 60.868 60.499 0.369 RESID 488 (V): CB 33.681 33.681 34.216 -0.535 RESID 488 (V): H 9.456 9.456 8.628 0.828 RESID 489 (D): N 128.884 128.884 127.549 1.335 RESID 489 (D): HA 4.301 4.301 4.250 0.051 RESID 489 (D): C 176.084 176.084 177.206 -1.122 RESID 489 (D): CA 54.537 54.537 54.740 -0.203 RESID 489 (D): CB 39.074 39.074 40.544 -1.470 RESID 489 (D): H 9.144 9.144 9.101 0.043 RESID 490 (G): N 102.410 102.410 102.326 0.084 RESID 490 (G): C 175.998 175.998 173.973 2.025 RESID 490 (G): CA 44.818 44.818 45.449 -0.631 RESID 490 (G): H 8.210 8.210 8.331 -0.121 RESID 491 (R): N 122.605 122.605 120.647 1.958 RESID 491 (R): HA 4.597 4.597 4.594 0.003 RESID 491 (R): C 173.256 173.256 174.955 -1.699 RESID 491 (R): CA 53.610 53.610 54.449 -0.839 RESID 491 (R): CB 32.040 32.040 31.993 0.047 RESID 491 (R): H 7.938 7.938 7.783 0.155 RESID 492 (V): N 123.769 123.769 124.258 -0.489 RESID 492 (V): HA 4.128 4.128 3.778 0.350 RESID 492 (V): C 173.470 173.470 175.272 -1.802 RESID 492 (V): CA 62.210 62.210 62.698 -0.488 RESID 492 (V): CB 32.040 32.040 31.771 0.269 RESID 492 (V): H 8.157 8.157 8.507 -0.350 RESID 493 (Y): N 124.842 124.842 126.733 -1.891 RESID 493 (Y): HA 4.632 4.632 4.766 -0.134 RESID 493 (Y): C 174.288 174.288 175.195 -0.907 RESID 493 (Y): CA 56.308 56.308 53.754 2.554 RESID 493 (Y): CB 40.481 40.481 40.417 0.064 RESID 493 (Y): H 8.981 8.981 8.529 0.452 RESID 494 (Y): N 120.511 120.511 118.418 2.093 RESID 494 (Y): HA 4.763 4.763 5.241 -0.478 RESID 494 (Y): C 173.811 173.811 175.367 -1.556 RESID 494 (Y): CA 56.764 56.764 56.629 0.135 RESID 494 (Y): CB 38.722 38.722 40.280 -1.558 RESID 494 (Y): H 9.235 9.235 9.125 0.110 RESID 495 (I): N 124.930 124.930 122.311 2.619 RESID 495 (I): HA 4.780 4.780 4.955 -0.175 RESID 495 (I): C 174.764 174.764 175.352 -0.588 RESID 495 (I): CA 57.714 57.714 59.035 -1.321 RESID 495 (I): CB 36.729 36.729 41.027 -4.298 RESID 495 (I): H 9.136 9.136 9.221 -0.085 RESID 496 (C): N 127.535 127.535 127.392 0.143 RESID 496 (C): HA 4.745 4.745 4.805 -0.060 RESID 496 (C): C 176.128 176.128 176.973 -0.845 RESID 496 (C): CA 60.574 60.574 58.810 1.764 RESID 496 (C): CB 29.227 29.227 28.130 1.097 RESID 496 (C): H 9.016 9.016 8.640 0.376 RESID 497 (I): N 129.645 129.645 126.555 3.090 RESID 497 (I): HA 4.176 4.176 4.204 -0.028 RESID 497 (I): C 177.925 177.925 176.874 1.051 RESID 497 (I): CA 63.447 63.447 64.588 -1.141 RESID 497 (I): CB 39.543 39.543 37.802 1.741 RESID 497 (I): H 8.295 8.295 8.393 -0.098 RESID 498 (V): N 123.791 123.791 121.690 2.101 RESID 498 (V): HA 3.939 3.939 3.759 0.180 RESID 498 (V): C 176.127 176.127 177.443 -1.316 RESID 498 (V): CA 64.619 64.619 65.486 -0.867 RESID 498 (V): CB 32.275 32.275 31.294 0.981 RESID 498 (V): H 8.993 8.993 8.305 0.688 RESID 499 (C): N 117.267 117.267 111.709 5.558 RESID 499 (C): HA 5.157 5.157 4.851 0.306 RESID 499 (C): C 177.106 177.106 174.977 2.129 RESID 499 (C): CA 57.820 57.820 57.427 0.393 RESID 499 (C): CB 31.571 31.571 29.607 1.964 RESID 499 (C): H 8.307 8.307 8.017 0.290 RESID 500 (K): N 117.950 117.950 118.759 -0.809 RESID 500 (K): HA 4.306 4.306 4.083 0.223 RESID 500 (K): C 175.869 175.869 175.478 0.391 RESID 500 (K): CA 57.585 57.585 57.167 0.418 RESID 500 (K): CB 28.289 28.289 29.693 -1.404 RESID 500 (K): H 8.169 8.169 8.242 -0.073 RESID 501 (R): N 121.270 121.270 119.952 1.318 RESID 501 (R): HA 4.090 4.090 4.128 -0.038 RESID 501 (R): C 175.587 175.587 175.805 -0.218 RESID 501 (R): CA 58.289 58.289 56.241 2.048 RESID 501 (R): CB 29.694 29.694 30.914 -1.220 RESID 501 (R): H 8.071 8.071 7.771 0.300 RESID 502 (S): N 112.997 112.997 118.130 -5.133 RESID 502 (S): HA 5.003 5.003 4.845 0.158 RESID 502 (S): C 174.417 174.417 173.261 1.156 RESID 502 (S): CA 55.475 55.475 57.186 -1.711 RESID 502 (S): CB 65.088 65.088 64.560 0.528 RESID 502 (S): H 7.553 7.553 8.242 -0.689 RESID 503 (Y): N 121.115 121.115 121.795 -0.680 RESID 503 (Y): HA 4.996 4.996 4.695 0.301 RESID 503 (Y): C 173.707 173.707 175.757 -2.050 RESID 503 (Y): CA 57.585 57.585 57.679 -0.094 RESID 503 (Y): CB 42.244 42.244 42.062 0.182 RESID 503 (Y): H 8.958 8.958 8.689 0.269 RESID 504 (V): N 119.390 119.390 120.569 -1.179 RESID 504 (V): HA 4.376 4.376 4.016 0.360 RESID 504 (V): C 176.390 176.390 175.607 0.783 RESID 504 (V): CA 62.275 62.275 64.298 -2.023 RESID 504 (V): CB 33.025 33.025 32.482 0.543 RESID 504 (V): H 9.988 9.988 8.651 1.337 RESID 505 (C): N 113.800 113.800 116.255 -2.455 RESID 505 (C): HA 4.998 4.998 4.780 0.218 RESID 505 (C): C 176.603 176.603 175.010 1.593 RESID 505 (C): CA 56.647 56.647 57.743 -1.096 RESID 505 (C): CB 38.406 38.406 31.251 7.155 RESID 505 (C): H 7.518 7.518 7.787 -0.269 RESID 506 (L): N 129.535 129.535 124.407 5.128 RESID 506 (L): HA 3.325 3.325 3.529 -0.204 RESID 506 (L): C 174.727 174.727 177.698 -2.971 RESID 506 (L): CA 56.647 56.647 58.108 -1.462 RESID 506 (L): CB 39.308 39.308 41.135 -1.827 RESID 506 (L): H 8.602 8.602 8.692 -0.090 RESID 507 (T): N 108.833 108.833 110.210 -1.377 RESID 507 (T): HA 3.820 3.820 3.885 -0.065 RESID 507 (T): C 178.905 178.905 176.611 2.294 RESID 507 (T): CA 64.150 64.150 66.042 -1.892 RESID 507 (T): CB 66.260 66.260 67.920 -1.660 RESID 507 (T): H 8.087 8.087 8.133 -0.046 RESID 508 (S): N 119.009 119.009 118.887 0.122 RESID 508 (S): HA 4.123 4.123 4.013 0.110 RESID 508 (S): C 178.467 178.467 175.843 2.624 RESID 508 (S): CA 59.461 59.461 61.328 -1.867 RESID 508 (S): CB 62.978 62.978 62.818 0.160 RESID 508 (S): H 7.230 7.230 7.451 -0.221 RESID 509 (L): N 127.365 127.365 123.540 3.825 RESID 509 (L): HA 3.216 3.216 3.430 -0.214 RESID 509 (L): C 176.740 176.740 177.650 -0.910 RESID 509 (L): CA 57.351 57.351 57.857 -0.506 RESID 509 (L): CB 39.074 39.074 41.696 -2.622 RESID 509 (L): H 7.114 7.114 7.133 -0.019 RESID 510 (R): N 119.955 119.955 118.467 1.488 RESID 510 (R): HA 3.843 3.843 3.915 -0.072 RESID 510 (R): C 178.472 178.472 178.923 -0.451 RESID 510 (R): CA 61.766 61.766 57.919 3.846 RESID 510 (R): CB 28.992 28.992 28.911 0.081 RESID 510 (R): H 8.100 8.100 8.442 -0.342 RESID 511 (R): N 120.947 120.947 118.042 2.905 RESID 511 (R): HA 4.078 4.078 3.889 0.189 RESID 511 (R): C 178.262 178.262 177.297 0.965 RESID 511 (R): CA 59.054 59.054 59.030 0.024 RESID 511 (R): CB 29.695 29.695 30.112 -0.417 RESID 511 (R): H 7.802 7.802 7.796 0.006 RESID 512 (H): N 116.820 116.820 117.120 -0.300 RESID 512 (H): HA 4.219 4.219 4.295 -0.076 RESID 512 (H): C 178.069 178.069 177.310 0.759 RESID 512 (H): CA 57.507 57.507 58.324 -0.817 RESID 512 (H): CB 27.390 27.390 30.316 -2.926 RESID 512 (H): H 7.809 7.809 7.716 0.093 RESID 513 (F): N 118.415 118.415 121.069 -2.654 RESID 513 (F): HA 3.620 3.620 3.790 -0.170 RESID 513 (F): C 176.026 176.026 176.537 -0.511 RESID 513 (F): CA 61.102 61.102 61.445 -0.343 RESID 513 (F): CB 38.996 38.996 38.906 0.090 RESID 513 (F): H 8.898 8.898 8.807 0.091 RESID 514 (N): N 114.080 114.080 118.970 -4.890 RESID 514 (N): HA 4.988 4.988 4.298 0.690 RESID 514 (N): C 176.236 176.236 177.231 -0.995 RESID 514 (N): CA 55.006 55.006 55.791 -0.785 RESID 514 (N): CB 40.129 40.129 38.509 1.620 RESID 514 (N): H 8.678 8.678 7.648 1.030 RESID 515 (I): N 114.035 114.035 118.896 -4.861 RESID 515 (I): HA 2.997 2.997 3.157 -0.160 RESID 515 (I): C 176.292 176.292 176.724 -0.432 RESID 515 (I): CA 63.447 63.447 63.756 -0.309 RESID 515 (I): CB 37.198 37.198 37.459 -0.260 RESID 515 (I): H 7.919 7.919 7.964 -0.045 RESID 516 (H): N 113.136 113.136 117.324 -4.188 RESID 516 (H): HA 4.767 4.767 4.550 0.217 RESID 516 (H): C 175.870 175.870 177.275 -1.405 RESID 516 (H): CA 54.542 54.542 58.178 -3.635 RESID 516 (H): CB 27.585 27.585 30.052 -2.466 RESID 516 (H): H 7.170 7.170 7.508 -0.338 RESID 517 (S): N 112.852 112.852 114.386 -1.534 RESID 517 (S): HA 4.359 4.359 4.343 0.016 RESID 517 (S): C 177.067 177.067 175.756 1.311 RESID 517 (S): CA 58.758 58.758 60.738 -1.980 RESID 517 (S): CB 63.447 63.447 63.996 -0.549 RESID 517 (S): H 7.886 7.886 7.765 0.121 RESID 518 (W): N 122.824 122.824 118.574 4.250 RESID 518 (W): HA 4.005 4.005 4.407 -0.402 RESID 518 (W): C 175.133 175.133 175.755 -0.622 RESID 518 (W): CA 57.820 57.820 58.563 -0.744 RESID 518 (W): CB 25.710 25.710 26.852 -1.142 RESID 518 (W): H 9.274 9.274 7.717 1.557 RESID 519 (E): N 119.673 119.673 117.476 2.197 RESID 519 (E): HA 4.042 4.042 4.188 -0.146 RESID 519 (E): C 175.353 175.353 176.678 -1.325 RESID 519 (E): CA 58.758 58.758 58.192 0.566 RESID 519 (E): CB 29.695 29.695 30.568 -0.873 RESID 519 (E): H 7.828 7.828 7.773 0.055 RESID 520 (K): N 118.358 118.358 119.308 -0.950 RESID 520 (K): HA 4.544 4.544 4.398 0.146 RESID 520 (K): C 178.036 178.036 174.906 3.130 RESID 520 (K): CA 53.845 53.845 54.940 -1.095 RESID 520 (K): CB 34.385 34.385 33.650 0.735 RESID 520 (K): H 9.085 9.085 8.142 0.943 RESID 521 (K): N 118.859 118.859 123.730 -4.871 RESID 521 (K): HA 4.658 4.658 4.386 0.272 RESID 521 (K): C 175.168 175.168 176.057 -0.889 RESID 521 (K): CA 54.537 54.537 55.830 -1.293 RESID 521 (K): CB 35.323 35.323 33.932 1.391 RESID 521 (K): H 8.238 8.238 8.367 -0.129 RESID 522 (Y): N 117.305 117.305 122.380 -5.075 RESID 522 (Y): HA 5.028 5.028 4.929 0.099 RESID 522 (Y): C 175.016 175.016 173.771 1.245 RESID 522 (Y): CA 54.537 54.537 55.228 -0.692 RESID 522 (Y): CB 37.198 37.198 38.460 -1.262 RESID 522 (Y): H 7.788 7.788 8.657 -0.869 RESID 523 (P): HA 5.026 5.026 4.995 0.031 RESID 523 (P): CA 61.806 61.806 62.374 -0.569 RESID 523 (P): CB 31.839 31.839 32.372 -0.533 RESID 524 (C): N 126.569 126.569 123.749 2.820 RESID 524 (C): HA 4.739 4.739 4.676 0.063 RESID 524 (C): C 176.841 176.841 176.327 0.514 RESID 524 (C): CA 60.290 60.290 57.705 2.585 RESID 524 (C): CB 29.344 29.344 29.763 -0.419 RESID 524 (C): H 9.210 9.210 8.732 0.478 RESID 525 (R): N 130.294 130.294 125.561 4.733 RESID 525 (R): HA 4.285 4.285 4.155 0.130 RESID 525 (R): C 176.390 176.390 177.106 -0.716 RESID 525 (R): CA 58.043 58.043 58.066 -0.023 RESID 525 (R): CB 27.576 27.576 30.109 -2.533 RESID 525 (R): H 9.724 9.724 9.381 0.343 RESID 526 (Y): N 122.622 122.622 118.657 3.965 RESID 526 (Y): HA 4.517 4.517 4.394 0.123 RESID 526 (Y): C 176.659 176.659 175.825 0.834 RESID 526 (Y): CA 58.054 58.054 58.311 -0.257 RESID 526 (Y): CB 37.628 37.628 38.347 -0.719 RESID 526 (Y): H 10.439 10.439 8.005 2.434 RESID 527 (C): N 122.873 122.873 116.444 6.429 RESID 527 (C): HA 5.153 5.153 4.936 0.217 RESID 527 (C): C 175.243 175.243 175.257 -0.014 RESID 527 (C): CA 58.148 58.148 56.257 1.891 RESID 527 (C): CB 30.164 30.164 31.644 -1.480 RESID 527 (C): H 8.462 8.462 7.747 0.715 RESID 528 (E): N 115.906 115.906 119.156 -3.250 RESID 528 (E): HA 4.453 4.453 4.158 0.295 RESID 528 (E): C 173.484 173.484 175.495 -2.011 RESID 528 (E): CA 57.390 57.390 56.395 0.995 RESID 528 (E): CB 29.608 29.608 27.955 1.653 RESID 528 (E): H 8.704 8.704 8.681 0.023 RESID 529 (K): N 125.068 125.068 121.266 3.802 RESID 529 (K): HA 4.041 4.041 4.283 -0.242 RESID 529 (K): C 176.881 176.881 174.794 2.087 RESID 529 (K): CA 57.585 57.585 55.974 1.611 RESID 529 (K): CB 33.212 33.212 33.855 -0.643 RESID 529 (K): H 8.696 8.696 7.496 1.200 RESID 530 (V): N 119.525 119.525 122.516 -2.991 RESID 530 (V): HA 4.541 4.541 4.458 0.083 RESID 530 (V): C 175.118 175.118 175.397 -0.279 RESID 530 (V): CA 60.633 60.633 60.535 0.097 RESID 530 (V): CB 34.150 34.150 34.229 -0.079 RESID 530 (V): H 8.054 8.054 8.151 -0.097 RESID 531 (F): N 122.568 122.568 126.251 -3.683 RESID 531 (F): C 174.185 174.185 174.452 -0.267 RESID 531 (F): CA 55.586 55.586 55.241 0.345 RESID 531 (F): CB 41.184 41.184 40.468 0.716 RESID 531 (F): H 8.167 8.167 8.858 -0.691 RESID 532 (P): HA 4.359 4.359 4.068 0.291 RESID 532 (P): CA 62.216 62.216 62.880 -0.664 RESID 532 (P): CB 29.930 29.930 31.890 -1.960 RESID 533 (L): N 122.335 122.335 117.808 4.527 RESID 533 (L): HA 4.086 4.086 4.079 0.007 RESID 533 (L): C 175.091 175.091 176.587 -1.496 RESID 533 (L): CA 55.006 55.006 52.885 2.121 RESID 533 (L): CB 43.529 43.529 44.526 -0.997 RESID 533 (L): H 6.587 6.587 7.354 -0.767 RESID 534 (A): N 126.722 126.722 125.553 1.169 RESID 534 (A): HA 2.993 2.993 3.394 -0.401 RESID 534 (A): C 175.439 175.439 179.180 -3.741 RESID 534 (A): CA 54.537 54.537 55.075 -0.539 RESID 534 (A): CB 18.452 18.452 17.511 0.941 RESID 534 (A): H 7.698 7.698 7.918 -0.220 RESID 535 (E): N 119.354 119.354 118.602 0.752 RESID 535 (E): HA 4.675 4.675 4.022 0.653 RESID 535 (E): C 180.126 180.126 178.815 1.311 RESID 535 (E): CA 58.526 58.526 59.642 -1.116 RESID 535 (E): H 9.535 9.535 8.686 0.849 RESID 536 (Y): N 114.592 114.592 117.592 -3.000 RESID 536 (Y): HA 4.368 4.368 4.118 0.250 RESID 536 (Y): C 178.004 178.004 177.735 0.269 RESID 536 (Y): CA 56.179 56.179 58.739 -2.561 RESID 536 (Y): CB 35.556 35.556 37.330 -1.774 RESID 536 (Y): H 6.552 6.552 7.986 -1.434 RESID 537 (R): N 119.820 119.820 118.542 1.278 RESID 537 (R): HA 3.209 3.209 3.624 -0.415 RESID 537 (R): C 179.469 179.469 178.249 1.220 RESID 537 (R): CA 59.131 59.131 59.734 -0.603 RESID 537 (R): CB 27.179 27.179 29.563 -2.384 RESID 537 (R): H 7.016 7.016 7.455 -0.439 RESID 538 (T): N 120.080 120.080 117.885 2.195 RESID 538 (T): HA 3.939 3.939 4.055 -0.116 RESID 538 (T): C 177.538 177.538 176.570 0.968 RESID 538 (T): CA 66.026 66.026 66.823 -0.797 RESID 538 (T): CB 66.964 66.964 68.777 -1.813 RESID 538 (T): H 8.410 8.410 8.330 0.080 RESID 539 (K): N 117.252 117.252 119.301 -2.049 RESID 539 (K): HA 4.054 4.054 4.126 -0.072 RESID 539 (K): C 176.139 176.139 178.937 -2.798 RESID 539 (K): CA 57.116 57.116 58.159 -1.043 RESID 539 (K): CB 31.859 31.859 31.784 0.075 RESID 539 (K): H 8.012 8.012 8.432 -0.420 RESID 540 (H): N 118.983 118.983 119.758 -0.775 RESID 540 (H): HA 4.548 4.548 4.302 0.246 RESID 540 (H): C 179.568 179.568 177.377 2.191 RESID 540 (H): CA 58.758 58.758 59.728 -0.970 RESID 540 (H): CB 28.260 28.260 29.837 -1.577 RESID 540 (H): H 7.536 7.536 7.954 -0.418 RESID 541 (E): N 122.073 122.073 119.737 2.336 RESID 541 (E): HA 4.215 4.215 4.433 -0.218 RESID 541 (E): C 177.829 177.829 179.187 -1.358 RESID 541 (E): CA 61.181 61.181 59.213 1.968 RESID 541 (E): CB 29.712 29.712 29.787 -0.075 RESID 541 (E): H 9.540 9.540 8.638 0.902 RESID 542 (I): N 121.307 121.307 120.317 0.990 RESID 542 (I): HA 4.335 4.335 3.863 0.472 RESID 542 (I): C 179.666 179.666 177.224 2.442 RESID 542 (I): CA 61.806 61.806 64.690 -2.884 RESID 542 (I): CB 36.729 36.729 38.142 -1.413 RESID 542 (I): H 8.275 8.275 8.307 -0.032 RESID 543 (H): N 118.514 118.514 118.434 0.080 RESID 543 (H): HA 4.257 4.257 4.370 -0.113 RESID 543 (H): C 178.283 178.283 177.479 0.804 RESID 543 (H): CA 58.758 58.758 58.857 -0.099 RESID 543 (H): CB 26.882 26.882 29.739 -2.857 RESID 543 (H): H 7.744 7.744 7.640 0.104 RESID 544 (H): N 115.805 115.805 117.520 -1.715 RESID 544 (H): HA 4.317 4.317 4.349 -0.032 RESID 544 (H): C 178.058 178.058 176.864 1.194 RESID 544 (H): CA 58.054 58.054 58.774 -0.720 RESID 544 (H): CB 36.882 36.882 30.158 6.724 RESID 544 (H): H 7.537 7.537 7.888 -0.351 RESID 545 (T): N 109.469 109.469 108.979 0.490 RESID 545 (T): HA 4.184 4.184 4.194 -0.010 RESID 545 (T): C 177.277 177.277 175.843 1.434 RESID 545 (T): CA 62.509 62.509 62.487 0.022 RESID 545 (T): CB 68.839 68.839 69.253 -0.414 RESID 545 (T): H 7.991 7.991 7.903 0.088 RESID 546 (G): N 113.407 113.407 110.287 3.120 RESID 546 (G): C 177.501 177.501 173.900 3.601 RESID 546 (G): CA 44.935 44.935 45.500 -0.565 RESID 546 (G): H 8.530 8.530 7.700 0.830 RESID 547 (E): N 123.901 123.901 120.348 3.553 RESID 547 (E): HA 3.913 3.913 4.051 -0.138 RESID 547 (E): C 173.687 173.687 176.460 -2.773 RESID 547 (E): CA 56.413 56.413 56.650 -0.237 RESID 547 (E): CB 29.123 29.123 30.027 -0.904 RESID 547 (E): H 7.301 7.301 7.489 -0.188 RESID 548 (R): N 128.505 128.505 126.271 2.234 RESID 548 (R): HA 4.444 4.444 4.243 0.201 RESID 548 (R): C 175.180 175.180 176.293 -1.113 RESID 548 (R): CA 55.059 55.059 56.260 -1.201 RESID 548 (R): CB 29.227 29.227 30.097 -0.870 RESID 548 (R): H 8.752 8.752 8.497 0.255 RESID 549 (R): N 121.815 121.815 118.981 2.834 RESID 549 (R): HA 4.205 4.205 4.717 -0.512 RESID 549 (R): C 175.850 175.850 176.261 -0.411 RESID 549 (R): CA 57.350 57.350 55.808 1.542 RESID 549 (R): CB 32.980 32.980 32.816 0.164 RESID 549 (R): H 9.440 9.440 8.793 0.647 RESID 550 (Y): N 116.087 116.087 120.391 -4.304 RESID 550 (Y): C 176.129 176.129 175.011 1.118 RESID 550 (Y): CA 58.169 58.169 58.063 0.106 RESID 550 (Y): CB 38.994 38.994 37.239 1.754 RESID 550 (Y): H 8.287 8.287 8.250 0.037 RESID 551 (Q): N 125.096 125.096 125.038 0.058 RESID 551 (Q): HA 5.275 5.275 5.084 0.191 RESID 551 (Q): C 175.080 175.080 174.906 0.174 RESID 551 (Q): CA 53.610 53.610 54.470 -0.860 RESID 551 (Q): CB 31.152 31.152 32.263 -1.111 RESID 551 (Q): H 9.656 9.656 9.233 0.423 RESID 552 (C): N 128.697 128.697 124.951 3.746 RESID 552 (C): HA 4.584 4.584 4.692 -0.108 RESID 552 (C): C 175.231 175.231 175.194 0.037 RESID 552 (C): CA 59.461 59.461 60.068 -0.607 RESID 552 (C): CB 29.695 29.695 28.609 1.086 RESID 552 (C): H 9.427 9.427 9.150 0.277 RESID 553 (L): N 130.168 130.168 124.755 5.413 RESID 553 (L): HA 4.396 4.396 4.556 -0.160 RESID 553 (L): C 177.402 177.402 177.955 -0.553 RESID 553 (L): CA 55.710 55.710 55.901 -0.191 RESID 553 (L): CB 40.246 40.246 42.279 -2.033 RESID 553 (L): H 8.632 8.632 8.748 -0.116 RESID 554 (A): N 125.048 125.048 123.413 1.635 RESID 554 (A): HA 4.295 4.295 4.124 0.171 RESID 554 (A): C 177.657 177.657 178.136 -0.479 RESID 554 (A): CA 53.610 53.610 54.326 -0.716 RESID 554 (A): CB 16.577 16.577 18.802 -2.225 RESID 554 (A): H 8.847 8.847 8.241 0.606 RESID 555 (C): N 113.388 113.388 112.313 1.075 RESID 555 (C): HA 5.299 5.299 4.976 0.323 RESID 555 (C): C 178.854 178.854 175.872 2.982 RESID 555 (C): CA 57.820 57.820 57.234 0.586 RESID 555 (C): CB 31.665 31.665 29.663 2.002 RESID 555 (C): H 8.146 8.146 7.826 0.320 RESID 556 (G): N 114.264 114.264 109.800 4.464 RESID 556 (G): C 176.084 176.084 174.631 1.453 RESID 556 (G): CA 45.639 45.639 45.343 0.296 RESID 556 (G): H 8.104 8.104 8.482 -0.378 RESID 557 (K): N 123.318 123.318 121.427 1.891 RESID 557 (K): HA 4.110 4.110 4.061 0.049 RESID 557 (K): C 174.300 174.300 175.673 -1.373 RESID 557 (K): CA 57.585 57.585 56.732 0.853 RESID 557 (K): CB 33.447 33.447 32.900 0.547 RESID 557 (K): H 8.043 8.043 7.573 0.470 RESID 558 (S): N 115.947 115.947 117.777 -1.830 RESID 558 (S): HA 5.661 5.661 4.621 1.040 RESID 558 (S): C 174.321 174.321 173.353 0.968 RESID 558 (S): CA 56.179 56.179 57.443 -1.264 RESID 558 (S): CB 65.088 65.088 64.492 0.596 RESID 558 (S): H 7.864 7.864 8.221 -0.357 RESID 559 (F): N 117.815 117.815 122.677 -4.862 RESID 559 (F): HA 4.781 4.781 4.793 -0.012 RESID 559 (F): C 173.632 173.632 175.981 -2.349 RESID 559 (F): CA 56.687 56.687 56.835 -0.148 RESID 559 (F): CB 44.232 44.232 41.763 2.469 RESID 559 (F): H 9.488 9.488 9.085 0.403 RESID 560 (I): N 118.092 118.092 119.680 -1.588 RESID 560 (I): HA 4.470 4.470 4.049 0.421 RESID 560 (I): C 175.986 175.986 174.632 1.354 RESID 560 (I): CA 62.040 62.040 62.973 -0.933 RESID 560 (I): CB 39.308 39.308 38.412 0.896 RESID 560 (I): H 9.306 9.306 8.575 0.731 RESID 561 (N): N 114.751 114.751 112.447 2.304 RESID 561 (N): HA 4.683 4.683 4.922 -0.239 RESID 561 (N): C 175.350 175.350 174.238 1.112 RESID 561 (N): CA 50.797 50.797 51.683 -0.886 RESID 561 (N): CB 39.777 39.777 39.813 -0.036 RESID 561 (N): H 7.387 7.387 7.569 -0.182 RESID 562 (Y): N 118.833 118.833 120.774 -1.941 RESID 562 (Y): C 172.730 172.730 176.705 -3.975 RESID 562 (Y): CA 59.907 59.907 61.861 -1.954 RESID 562 (Y): CB 38.480 38.480 38.164 0.316 RESID 562 (Y): H 8.243 8.243 8.370 -0.127 RESID 563 (Q): N 119.525 119.525 117.723 1.802 RESID 563 (Q): HA 3.720 3.720 3.896 -0.176 RESID 563 (Q): C 176.326 176.326 178.183 -1.857 RESID 563 (Q): CA 61.102 61.102 59.739 1.363 RESID 563 (Q): CB 25.450 25.450 27.611 -2.161 RESID 563 (Q): H 8.524 8.524 8.429 0.095 RESID 564 (F): N 118.625 118.625 119.957 -1.332 RESID 564 (F): HA 4.427 4.427 4.123 0.304 RESID 564 (F): C 179.429 179.429 177.454 1.975 RESID 564 (F): CA 59.461 59.461 60.564 -1.103 RESID 564 (F): CB 38.488 38.488 38.678 -0.190 RESID 564 (F): H 8.904 8.904 8.826 0.078 RESID 565 (M): N 120.996 120.996 120.133 0.863 RESID 565 (M): HA 3.720 3.720 3.197 0.523 RESID 565 (M): C 178.642 178.642 177.590 1.052 RESID 565 (M): CA 58.037 58.037 58.361 -0.324 RESID 565 (M): H 7.153 7.153 7.682 -0.529 RESID 566 (S): N 115.706 115.706 115.096 0.610 RESID 566 (S): HA 3.720 3.720 3.859 -0.139 RESID 566 (S): C 176.710 176.710 176.447 0.263 RESID 566 (S): CA 60.633 60.633 61.342 -0.709 RESID 566 (S): CB 62.040 62.040 62.607 -0.567 RESID 566 (S): H 8.918 8.918 8.285 0.633 RESID 567 (S): N 114.335 114.335 117.292 -2.957 RESID 567 (S): HA 4.212 4.212 4.037 0.175 RESID 567 (S): C 176.849 176.849 176.701 0.148 RESID 567 (S): CA 60.868 60.868 61.383 -0.515 RESID 567 (S): CB 61.806 61.806 63.087 -1.281 RESID 567 (S): H 7.933 7.933 7.631 0.302 RESID 568 (H): N 120.659 120.659 122.562 -1.903 RESID 568 (H): HA 4.327 4.327 4.302 0.025 RESID 568 (H): C 177.652 177.652 177.503 0.149 RESID 568 (H): CA 58.992 58.992 59.348 -0.356 RESID 568 (H): CB 27.234 27.234 29.351 -2.117 RESID 568 (H): H 7.594 7.594 8.135 -0.541 RESID 569 (I): N 120.858 120.858 120.365 0.493 RESID 569 (I): HA 3.562 3.562 3.526 0.036 RESID 569 (I): C 175.925 175.925 177.995 -2.070 RESID 569 (I): CA 66.729 66.729 65.619 1.110 RESID 569 (I): CB 37.198 37.198 37.948 -0.750 RESID 569 (I): H 8.640 8.640 8.345 0.295 RESID 570 (K): N 118.876 118.876 118.754 0.122 RESID 570 (K): HA 4.329 4.329 4.017 0.312 RESID 570 (K): C 178.927 178.927 179.576 -0.649 RESID 570 (K): CA 59.461 59.461 59.494 -0.033 RESID 570 (K): CB 32.743 32.743 32.575 0.168 RESID 570 (K): H 8.463 8.463 8.196 0.267 RESID 571 (S): N 112.612 112.612 114.052 -1.440 RESID 571 (S): HA 4.323 4.323 4.303 0.020 RESID 571 (S): C 179.258 179.258 175.672 3.586 RESID 571 (S): CA 59.930 59.930 61.353 -1.423 RESID 571 (S): CB 62.978 62.978 63.309 -0.331 RESID 571 (S): H 7.997 7.997 8.003 -0.006 RESID 572 (V): N 120.208 120.208 121.305 -1.097 RESID 572 (V): HA 3.789 3.789 3.773 0.016 RESID 572 (V): C 176.245 176.245 177.067 -0.822 RESID 572 (V): CA 63.916 63.916 64.805 -0.889 RESID 572 (V): CB 31.337 31.337 32.234 -0.897 RESID 572 (V): H 8.615 8.615 8.199 0.416 RESID 573 (H): N 113.735 113.735 115.775 -2.040 RESID 573 (H): HA 5.102 5.102 4.709 0.393 RESID 573 (H): C 177.042 177.042 175.272 1.770 RESID 573 (H): CA 53.376 53.376 56.040 -2.664 RESID 573 (H): CB 28.210 28.210 30.810 -2.600 RESID 573 (H): H 7.067 7.067 7.426 -0.359 RESID 574 (S): N 112.537 112.537 112.219 0.318 RESID 574 (S): HA 4.421 4.421 4.165 0.256 RESID 574 (S): C 174.525 174.525 173.811 0.714 RESID 574 (S): CA 58.054 58.054 59.442 -1.388 RESID 574 (S): CB 61.102 61.102 61.740 -0.638 RESID 574 (S): H 7.325 7.325 8.100 -0.775 RESID 575 (Q): N 117.032 117.032 119.113 -2.081 RESID 575 (Q): HA 4.659 4.659 4.351 0.308 RESID 575 (Q): C 173.993 173.993 174.851 -0.858 RESID 575 (Q): CA 53.376 53.376 55.609 -2.233 RESID 575 (Q): CB 32.743 32.743 30.239 2.504 RESID 575 (Q): H 7.480 7.480 7.318 0.162 RESID 576 (D): N 118.953 118.953 120.535 -1.582 RESID 576 (D): HA 4.992 4.992 4.890 0.102 RESID 576 (D): C 173.387 173.387 176.189 -2.802 RESID 576 (D): CA 50.094 50.094 50.376 -0.282 RESID 576 (D): CB 41.301 41.301 41.843 -0.542 RESID 576 (D): H 8.173 8.173 8.631 -0.458 RESID 577 (P): HA 4.629 4.629 4.631 -0.002 RESID 577 (P): CA 63.212 63.212 63.067 0.145 RESID 577 (P): CB 31.806 31.806 32.098 -0.292 RESID 578 (S): N 114.986 114.986 115.252 -0.266 RESID 578 (S): HA 4.820 4.820 4.347 0.473 RESID 578 (S): C 176.301 176.301 175.793 0.508 RESID 578 (S): CA 58.054 58.054 60.062 -2.008 RESID 578 (S): CB 63.447 63.447 63.525 -0.078 RESID 578 (S): H 8.387 8.387 8.496 -0.109 RESID 579 (G): N 111.279 111.279 109.083 2.196 RESID 579 (G): C 175.262 175.262 173.554 1.708 RESID 579 (G): CA 44.935 44.935 44.586 0.349 RESID 579 (G): H 8.554 8.554 7.887 0.667 RESID 580 (D): N 121.402 121.402 118.309 3.093 RESID 580 (D): HA 4.700 4.700 4.784 -0.084 RESID 580 (D): C 174.329 174.329 177.063 -2.734 RESID 580 (D): CA 53.845 53.845 53.805 0.040 RESID 580 (D): CB 40.012 40.012 40.823 -0.811 RESID 580 (D): H 8.386 8.386 8.496 -0.110 RESID 581 (S): N 115.668 115.668 116.385 -0.717 RESID 581 (S): HA 4.421 4.421 4.239 0.182 RESID 581 (S): C 176.108 176.108 174.225 1.883 RESID 581 (S): CA 58.054 58.054 59.715 -1.661 RESID 581 (S): CB 63.212 63.212 63.399 -0.187 RESID 581 (S): H 8.015 8.015 8.414 -0.399 RESID 582 (K): N 120.544 120.544 117.935 2.609 RESID 582 (K): HA 4.329 4.329 3.750 0.579 RESID 582 (K): C 174.302 174.302 175.896 -1.594 RESID 582 (K): CA 55.944 55.944 56.581 -0.637 RESID 582 (K): CB 30.868 30.868 30.319 0.549 RESID 582 (K): H 8.453 8.453 8.460 -0.007 RESID 583 (L): N 119.514 119.514 117.970 1.544 RESID 583 (L): HA 4.458 4.458 4.253 0.205 RESID 583 (L): C 176.924 176.924 176.037 0.887 RESID 583 (L): CA 54.303 54.303 55.089 -0.786 RESID 583 (L): CB 43.060 43.060 41.495 1.565 RESID 583 (L): H 8.391 8.391 8.365 0.026 RESID 584 (Y): N 115.291 115.291 113.298 1.993 RESID 584 (Y): HA 5.714 5.714 5.493 0.221 RESID 584 (Y): C 175.675 175.675 174.176 1.499 RESID 584 (Y): CA 54.303 54.303 54.866 -0.563 RESID 584 (Y): CB 42.420 42.420 41.355 1.065 RESID 584 (Y): H 7.625 7.625 7.187 0.438 RESID 585 (R): N 120.321 120.321 121.691 -1.370 RESID 585 (R): HA 4.407 4.407 4.647 -0.240 RESID 585 (R): C 172.342 172.342 174.277 -1.935 RESID 585 (R): CA 53.376 53.376 54.312 -0.936 RESID 585 (R): CB 33.916 33.916 33.792 0.124 RESID 585 (R): H 9.141 9.141 9.081 0.060 RESID 586 (L): N 129.013 129.013 129.278 -0.265 RESID 586 (L): HA 4.768 4.768 4.828 -0.060 RESID 586 (L): C 173.449 173.449 175.621 -2.172 RESID 586 (L): CA 52.438 52.438 53.715 -1.276 RESID 586 (L): CB 41.653 41.653 42.606 -0.953 RESID 586 (L): H 8.581 8.581 8.787 -0.206 RESID 587 (H): N 127.447 127.447 125.715 1.732 RESID 587 (H): HA 4.650 4.650 4.824 -0.174 RESID 587 (H): C 175.512 175.512 173.473 2.039 RESID 587 (H): CA 55.544 55.544 55.298 0.245 RESID 587 (H): CB 29.930 29.930 30.773 -0.843 RESID 587 (H): H 9.132 9.132 8.863 0.269 RESID 588 (P): HA 4.441 4.441 4.361 0.080 RESID 588 (P): CA 62.509 62.509 63.616 -1.107 RESID 588 (P): CB 31.688 31.688 32.303 -0.615 RESID 589 (C): N 124.057 124.057 122.990 1.067 RESID 589 (C): HA 4.275 4.275 4.423 -0.148 RESID 589 (C): C 174.401 174.401 174.917 -0.516 RESID 589 (C): CA 58.289 58.289 58.077 0.212 RESID 589 (C): CB 26.413 26.413 28.610 -2.197 RESID 589 (C): H 9.475 9.475 8.660 0.815 RESID 590 (R): N 130.942 130.942 127.434 3.508 RESID 590 (R): HA 4.689 4.689 4.626 0.063 RESID 590 (R): C 175.091 175.091 176.666 -1.575 RESID 590 (R): CA 55.241 55.241 56.043 -0.802 RESID 590 (R): CB 30.633 30.633 30.826 -0.193 RESID 590 (R): H 7.227 7.227 9.371 -2.144 RESID 591 (S): N 117.243 117.243 116.693 0.550 RESID 591 (S): HA 4.342 4.342 4.338 0.004 RESID 591 (S): C 178.367 178.367 174.201 4.166 RESID 591 (S): CA 59.695 59.695 61.476 -1.781 RESID 591 (S): CB 61.923 61.923 63.577 -1.653 RESID 591 (S): H 9.571 9.571 8.836 0.735 RESID 592 (L): N 121.308 121.308 116.219 5.089 RESID 592 (L): HA 4.778 4.778 4.740 0.037 RESID 592 (L): C 173.260 173.260 175.437 -2.177 RESID 592 (L): CA 52.846 52.846 53.522 -0.676 RESID 592 (L): CB 45.404 45.404 43.550 1.854 RESID 592 (L): H 7.369 7.369 7.307 0.062 RESID 593 (Q): N 122.109 122.109 120.187 1.922 RESID 593 (Q): HA 4.564 4.564 4.512 0.052 RESID 593 (Q): C 175.827 175.827 175.392 0.435 RESID 593 (Q): CA 54.303 54.303 55.751 -1.448 RESID 593 (Q): CB 26.882 26.882 28.478 -1.596 RESID 593 (Q): H 8.599 8.599 8.473 0.126 RESID 594 (I): N 118.085 118.085 120.479 -2.394 RESID 594 (I): HA 4.755 4.755 4.623 0.132 RESID 594 (I): C 175.093 175.093 174.619 0.474 RESID 594 (I): CA 58.831 58.831 59.192 -0.361 RESID 594 (I): CB 42.591 42.591 40.929 1.661 RESID 594 (I): H 7.635 7.635 8.063 -0.428 RESID 595 (R): N 123.800 123.800 121.238 2.562 RESID 595 (R): HA 4.038 4.038 4.272 -0.234 RESID 595 (R): C 175.440 175.440 175.759 -0.319 RESID 595 (R): CA 56.386 56.386 55.898 0.488 RESID 595 (R): CB 30.516 30.516 30.565 -0.049 RESID 595 (R): H 9.075 9.075 8.220 0.855 RESID 596 (Q): N 124.290 124.290 122.216 2.074 RESID 596 (Q): HA 4.420 4.420 4.369 0.051 RESID 596 (Q): C 174.630 174.630 174.832 -0.202 RESID 596 (Q): CA 52.907 52.907 54.325 -1.418 RESID 596 (Q): CB 30.164 30.164 29.048 1.116 RESID 596 (Q): H 8.495 8.495 8.384 0.111 RESID 597 (Y): N 121.829 121.829 121.861 -0.032 RESID 597 (Y): HA 4.767 4.767 4.209 0.558 RESID 597 (Y): C 175.453 175.453 176.786 -1.333 RESID 597 (Y): CA 57.467 57.467 58.389 -0.922 RESID 597 (Y): CB 38.839 38.839 38.774 0.065 RESID 597 (Y): H 7.966 7.966 8.348 -0.382 RESID 598 (A): N 129.272 129.272 126.074 3.198 RESID 598 (A): HA 4.191 4.191 4.078 0.113 RESID 598 (A): C 177.425 177.425 177.937 -0.512 RESID 598 (A): CA 54.040 54.040 54.486 -0.446 RESID 598 (A): CB 17.749 17.749 18.429 -0.680 RESID 598 (A): H 9.540 9.540 8.941 0.599 RESID 599 (Y): N 115.845 115.845 112.087 3.758 RESID 599 (Y): HA 4.560 4.560 4.686 -0.126 RESID 599 (Y): C 173.276 173.276 175.603 -2.327 RESID 599 (Y): CA 58.172 58.172 58.280 -0.108 RESID 599 (Y): CB 36.432 36.432 38.155 -1.723 RESID 599 (Y): H 8.496 8.496 7.904 0.592 RESID 600 (L): N 120.764 120.764 118.595 2.169 RESID 600 (L): HA 4.260 4.260 4.266 -0.006 RESID 600 (L): C 176.164 176.164 177.976 -1.812 RESID 600 (L): CA 54.303 54.303 55.316 -1.012 RESID 600 (L): CB 41.419 41.419 41.539 -0.120 RESID 600 (L): H 7.299 7.299 7.577 -0.278 RESID 601 (S): N 114.419 114.419 112.703 1.716 RESID 601 (S): HA 4.418 4.418 4.486 -0.068 RESID 601 (S): C 177.754 177.754 174.145 3.609 RESID 601 (S): CA 58.054 58.054 59.832 -1.778 RESID 601 (S): CB 63.212 63.212 64.496 -1.284 RESID 601 (S): H 7.896 7.896 7.838 0.058 RESID 602 (D): N 122.293 122.293 119.238 3.055 RESID 602 (D): HA 4.651 4.651 4.780 -0.129 RESID 602 (D): C 174.087 174.087 174.324 -0.237 RESID 602 (D): CA 53.845 53.845 53.201 0.644 RESID 602 (D): CB 40.481 40.481 43.153 -2.672 RESID 602 (D): H 8.257 8.257 7.483 0.774 RESID 603 (R): N 121.398 121.398 121.485 -0.087 RESID 603 (R): HA 4.454 4.454 4.216 0.238 RESID 603 (R): C 176.111 176.111 176.538 -0.427 RESID 603 (R): CA 55.241 55.241 57.318 -2.077 RESID 603 (R): CB 30.164 30.164 30.745 -0.581 RESID 603 (R): H 8.234 8.234 8.486 -0.252 N HA C CA CB H RESID 474 (K): 2.227 -0.510 -0.101 0.703 -2.375 0.209 RESID 475 (R): 1.058 -0.520 1.740 0.815 -2.289 -0.256 RESID 476 (M): 1.549 -0.232 1.608 -0.040 -2.421 0.128 RESID 477 (K): 0.610 -0.177 0.893 -0.051 0.462 0.119 RESID 478 (V): 6.457 -0.113 0.627 0.012 0.290 0.596 RESID 479 (K): 0.883 0.282 0.033 -1.128 -0.894 0.176 RESID 480 (H): 1.289 0.002 0.519 -0.813 -1.779 0.205 RESID 481 (D): ----- -0.186 -1.453 -1.964 -1.202 ----- RESID 482 (D): 0.397 0.210 -0.033 -0.582 -0.077 -0.189 RESID 483 (H): 0.562 0.557 2.482 -0.059 0.657 0.611 RESID 484 (Y): 1.792 0.041 6.258 -1.177 -0.586 -0.379 RESID 485 (E): -0.648 0.032 -1.664 -0.720 -0.311 0.178 RESID 486 (L): -0.204 -0.034 0.731 -0.941 0.714 0.047 RESID 487 (I): -2.546 0.518 -0.869 -1.667 -0.800 0.144 RESID 488 (V): 1.139 0.147 1.224 0.369 -0.535 0.828 RESID 489 (D): 1.335 0.051 -1.122 -0.203 -1.470 0.043 RESID 490 (G): 0.084 ----- 2.025 -0.631 ----- -0.121 RESID 491 (R): 1.958 0.003 -1.699 -0.839 0.047 0.155 RESID 492 (V): -0.489 0.350 -1.802 -0.488 0.269 -0.350 RESID 493 (Y): -1.891 -0.134 -0.907 2.554 0.064 0.452 RESID 494 (Y): 2.093 -0.478 -1.556 0.135 -1.558 0.110 RESID 495 (I): 2.619 -0.175 -0.588 -1.321 -4.298 -0.085 RESID 496 (C): 0.143 -0.060 -0.845 1.764 1.097 0.376 RESID 497 (I): 3.090 -0.028 1.051 -1.141 1.741 -0.098 RESID 498 (V): 2.101 0.180 -1.316 -0.867 0.981 0.688 RESID 499 (C): 5.558 0.306 2.129 0.393 1.964 0.290 RESID 500 (K): -0.809 0.223 0.391 0.418 -1.404 -0.073 RESID 501 (R): 1.318 -0.038 -0.218 2.048 -1.220 0.300 RESID 502 (S): -5.133 0.158 1.156 -1.711 0.528 -0.689 RESID 503 (Y): -0.680 0.301 -2.050 -0.094 0.182 0.269 RESID 504 (V): -1.179 0.360 0.783 -2.023 0.543 1.337 RESID 505 (C): -2.455 0.218 1.593 -1.096 7.155 -0.269 RESID 506 (L): 5.128 -0.204 -2.971 -1.462 -1.827 -0.090 RESID 507 (T): -1.377 -0.065 2.294 -1.892 -1.660 -0.046 RESID 508 (S): 0.122 0.110 2.624 -1.867 0.160 -0.221 RESID 509 (L): 3.825 -0.214 -0.910 -0.506 -2.622 -0.019 RESID 510 (R): 1.488 -0.072 -0.451 3.846 0.081 -0.342 RESID 511 (R): 2.905 0.189 0.965 0.024 -0.417 0.006 RESID 512 (H): -0.300 -0.076 0.759 -0.817 -2.926 0.093 RESID 513 (F): -2.654 -0.170 -0.511 -0.343 0.090 0.091 RESID 514 (N): -4.890 0.690 -0.995 -0.785 1.620 1.030 RESID 515 (I): -4.861 -0.160 -0.432 -0.309 -0.260 -0.045 RESID 516 (H): -4.188 0.217 -1.405 -3.635 -2.466 -0.338 RESID 517 (S): -1.534 0.016 1.311 -1.980 -0.549 0.121 RESID 518 (W): 4.250 -0.402 -0.622 -0.744 -1.142 1.557 RESID 519 (E): 2.197 -0.146 -1.325 0.566 -0.873 0.055 RESID 520 (K): -0.950 0.146 3.130 -1.095 0.735 0.943 RESID 521 (K): -4.871 0.272 -0.889 -1.293 1.391 -0.129 RESID 522 (Y): -5.075 0.099 1.245 -0.692 -1.262 -0.869 RESID 523 (P): ----- 0.031 ----- -0.569 -0.533 ----- RESID 524 (C): 2.820 0.063 0.514 2.585 -0.419 0.478 RESID 525 (R): 4.733 0.130 -0.716 -0.023 -2.533 0.343 RESID 526 (Y): 3.965 0.123 0.834 -0.257 -0.719 2.434 RESID 527 (C): 6.429 0.217 -0.014 1.891 -1.480 0.715 RESID 528 (E): -3.250 0.295 -2.011 0.995 1.653 0.023 RESID 529 (K): 3.802 -0.242 2.087 1.611 -0.643 1.200 RESID 530 (V): -2.991 0.083 -0.279 0.097 -0.079 -0.097 RESID 531 (F): -3.683 ----- -0.267 0.345 0.716 -0.691 RESID 532 (P): ----- 0.291 ----- -0.664 -1.960 ----- RESID 533 (L): 4.527 0.007 -1.496 2.121 -0.997 -0.767 RESID 534 (A): 1.169 -0.401 -3.741 -0.539 0.941 -0.220 RESID 535 (E): 0.752 0.653 1.311 -1.116 ----- 0.849 RESID 536 (Y): -3.000 0.250 0.269 -2.561 -1.774 -1.434 RESID 537 (R): 1.278 -0.415 1.220 -0.603 -2.384 -0.439 RESID 538 (T): 2.195 -0.116 0.968 -0.797 -1.813 0.080 RESID 539 (K): -2.049 -0.072 -2.798 -1.043 0.075 -0.420 RESID 540 (H): -0.775 0.246 2.191 -0.970 -1.577 -0.418 RESID 541 (E): 2.336 -0.218 -1.358 1.968 -0.075 0.902 RESID 542 (I): 0.990 0.472 2.442 -2.884 -1.413 -0.032 RESID 543 (H): 0.080 -0.113 0.804 -0.099 -2.857 0.104 RESID 544 (H): -1.715 -0.032 1.194 -0.720 6.724 -0.351 RESID 545 (T): 0.490 -0.010 1.434 0.022 -0.414 0.088 RESID 546 (G): 3.120 ----- 3.601 -0.565 ----- 0.830 RESID 547 (E): 3.553 -0.138 -2.773 -0.237 -0.904 -0.188 RESID 548 (R): 2.234 0.201 -1.113 -1.201 -0.870 0.255 RESID 549 (R): 2.834 -0.512 -0.411 1.542 0.164 0.647 RESID 550 (Y): -4.304 ----- 1.118 0.106 1.754 0.037 RESID 551 (Q): 0.058 0.191 0.174 -0.860 -1.111 0.423 RESID 552 (C): 3.746 -0.108 0.037 -0.607 1.086 0.277 RESID 553 (L): 5.413 -0.160 -0.553 -0.191 -2.033 -0.116 RESID 554 (A): 1.635 0.171 -0.479 -0.716 -2.225 0.606 RESID 555 (C): 1.075 0.323 2.982 0.586 2.002 0.320 RESID 556 (G): 4.464 ----- 1.453 0.296 ----- -0.378 RESID 557 (K): 1.891 0.049 -1.373 0.853 0.547 0.470 RESID 558 (S): -1.830 1.040 0.968 -1.264 0.596 -0.357 RESID 559 (F): -4.862 -0.012 -2.349 -0.148 2.469 0.403 RESID 560 (I): -1.588 0.421 1.354 -0.933 0.896 0.731 RESID 561 (N): 2.304 -0.239 1.112 -0.886 -0.036 -0.182 RESID 562 (Y): -1.941 ----- -3.975 -1.954 0.316 -0.127 RESID 563 (Q): 1.802 -0.176 -1.857 1.363 -2.161 0.095 RESID 564 (F): -1.332 0.304 1.975 -1.103 -0.190 0.078 RESID 565 (M): 0.863 0.523 1.052 -0.324 ----- -0.529 RESID 566 (S): 0.610 -0.139 0.263 -0.709 -0.567 0.633 RESID 567 (S): -2.957 0.175 0.148 -0.515 -1.281 0.302 RESID 568 (H): -1.903 0.025 0.149 -0.356 -2.117 -0.541 RESID 569 (I): 0.493 0.036 -2.070 1.110 -0.750 0.295 RESID 570 (K): 0.122 0.312 -0.649 -0.033 0.168 0.267 RESID 571 (S): -1.440 0.020 3.586 -1.423 -0.331 -0.006 RESID 572 (V): -1.097 0.016 -0.822 -0.889 -0.897 0.416 RESID 573 (H): -2.040 0.393 1.770 -2.664 -2.600 -0.359 RESID 574 (S): 0.318 0.256 0.714 -1.388 -0.638 -0.775 RESID 575 (Q): -2.081 0.308 -0.858 -2.233 2.504 0.162 RESID 576 (D): -1.582 0.102 -2.802 -0.282 -0.542 -0.458 RESID 577 (P): ----- -0.002 ----- 0.145 -0.292 ----- RESID 578 (S): -0.266 0.473 0.508 -2.008 -0.078 -0.109 RESID 579 (G): 2.196 ----- 1.708 0.349 ----- 0.667 RESID 580 (D): 3.093 -0.084 -2.734 0.040 -0.811 -0.110 RESID 581 (S): -0.717 0.182 1.883 -1.661 -0.187 -0.399 RESID 582 (K): 2.609 0.579 -1.594 -0.637 0.549 -0.007 RESID 583 (L): 1.544 0.205 0.887 -0.786 1.565 0.026 RESID 584 (Y): 1.993 0.221 1.499 -0.563 1.065 0.438 RESID 585 (R): -1.370 -0.240 -1.935 -0.936 0.124 0.060 RESID 586 (L): -0.265 -0.060 -2.172 -1.276 -0.953 -0.206 RESID 587 (H): 1.732 -0.174 2.039 0.245 -0.843 0.269 RESID 588 (P): ----- 0.080 ----- -1.107 -0.615 ----- RESID 589 (C): 1.067 -0.148 -0.516 0.212 -2.197 0.815 RESID 590 (R): 3.508 0.063 -1.575 -0.802 -0.193 -2.144 RESID 591 (S): 0.550 0.004 4.166 -1.781 -1.653 0.735 RESID 592 (L): 5.089 0.037 -2.177 -0.676 1.854 0.062 RESID 593 (Q): 1.922 0.052 0.435 -1.448 -1.596 0.126 RESID 594 (I): -2.394 0.132 0.474 -0.361 1.661 -0.428 RESID 595 (R): 2.562 -0.234 -0.319 0.488 -0.049 0.855 RESID 596 (Q): 2.074 0.051 -0.202 -1.418 1.116 0.111 RESID 597 (Y): -0.032 0.558 -1.333 -0.922 0.065 -0.382 RESID 598 (A): 3.198 0.113 -0.512 -0.446 -0.680 0.599 RESID 599 (Y): 3.758 -0.126 -2.327 -0.108 -1.723 0.592 RESID 600 (L): 2.169 -0.006 -1.812 -1.012 -0.120 -0.278 RESID 601 (S): 1.716 -0.068 3.609 -1.778 -1.284 0.058 RESID 602 (D): 3.055 -0.129 -0.237 0.644 -2.672 0.774 RESID 603 (R): -0.087 0.238 -0.427 -2.077 -0.581 -0.252 DATA CS_STAT_INFO N RMS: 2.663 ppm Count: 125 Average Difference: -0.607 +/- 2.603 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 132 Average Difference: -0.075 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.721 ppm Count: 126 Average Difference: -0.088 +/- 1.725 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 131 Average Difference: 0.465 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.626 ppm Count: 125 Average Difference: 0.371 +/- 1.590 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 125 Average Difference: -0.112 +/- 0.552 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 5.070 -0.255 RESID 473 (N): CA 52.204 52.204 52.452 -0.248 RESID 473 (N): CB 38.371 38.371 40.607 -2.236 RESID 474 (K): N 122.150 122.150 120.137 2.013 RESID 474 (K): HA 4.375 4.375 4.518 -0.143 RESID 474 (K): C 174.965 174.965 176.231 -1.266 RESID 474 (K): CA 55.944 55.944 55.780 0.164 RESID 474 (K): CB 32.405 32.405 33.163 -0.758 RESID 474 (K): H 8.586 8.586 8.178 0.408 RESID 475 (R): N 122.278 122.278 120.996 1.282 RESID 475 (R): HA 4.374 4.374 4.251 0.123 RESID 475 (R): C 176.695 176.695 175.622 1.073 RESID 475 (R): CA 55.944 55.944 56.624 -0.680 RESID 475 (R): CB 30.164 30.164 30.284 -0.120 RESID 475 (R): H 8.662 8.662 8.537 0.125 RESID 476 (M): N 122.046 122.046 121.989 0.057 RESID 476 (M): HA 4.496 4.496 4.575 -0.079 RESID 476 (M): C 176.359 176.359 174.765 1.594 RESID 476 (M): CA 54.537 54.537 54.816 -0.279 RESID 476 (M): CB 32.509 32.509 34.910 -2.401 RESID 476 (M): H 8.490 8.490 8.075 0.415 RESID 477 (K): N 123.768 123.768 122.069 1.699 RESID 477 (K): HA 4.384 4.384 4.723 -0.339 RESID 477 (K): C 176.015 176.015 175.811 0.204 RESID 477 (K): CA 55.834 55.834 55.814 0.020 RESID 477 (K): CB 32.107 32.107 32.199 -0.092 RESID 477 (K): H 8.472 8.472 8.368 0.104 RESID 478 (V): N 122.460 122.460 118.306 4.154 RESID 478 (V): HA 4.054 4.054 4.324 -0.270 RESID 478 (V): C 176.320 176.320 175.274 1.046 RESID 478 (V): CA 61.337 61.337 60.863 0.474 RESID 478 (V): CB 32.275 32.275 32.466 -0.191 RESID 478 (V): H 8.230 8.230 7.658 0.572 RESID 479 (K): N 126.119 126.119 121.022 5.097 RESID 479 (K): HA 4.365 4.365 4.511 -0.146 RESID 479 (K): C 175.605 175.605 176.052 -0.447 RESID 479 (K): CA 55.006 55.006 56.040 -1.034 RESID 479 (K): CB 32.098 32.098 32.774 -0.676 RESID 479 (K): H 8.453 8.453 8.063 0.390 RESID 480 (H): N 121.065 121.065 119.511 1.554 RESID 480 (H): HA 4.713 4.713 4.769 -0.056 RESID 480 (H): C 175.937 175.937 175.111 0.826 RESID 480 (H): CA 54.537 54.537 55.462 -0.925 RESID 480 (H): CB 30.047 30.047 32.923 -2.876 RESID 480 (H): H 8.559 8.559 8.645 -0.086 RESID 481 (D): HA 4.392 4.392 4.527 -0.135 RESID 481 (D): C 174.413 174.413 176.007 -1.594 RESID 481 (D): CA 52.907 52.907 53.877 -0.970 RESID 481 (D): CB 39.543 39.543 40.399 -0.856 RESID 482 (D): N 118.362 118.362 117.699 0.663 RESID 482 (D): HA 4.710 4.710 4.374 0.336 RESID 482 (D): C 175.104 175.104 175.179 -0.075 RESID 482 (D): CA 53.376 53.376 53.782 -0.406 RESID 482 (D): CB 39.308 39.308 39.370 -0.062 RESID 482 (D): H 8.216 8.216 8.448 -0.232 RESID 483 (H): N 113.578 113.578 112.800 0.778 RESID 483 (H): HA 5.886 5.886 5.398 0.488 RESID 483 (H): C 175.274 175.274 172.861 2.413 RESID 483 (H): CA 55.241 55.241 55.285 -0.044 RESID 483 (H): CB 32.040 32.040 31.536 0.504 RESID 483 (H): H 7.692 7.692 7.101 0.591 RESID 484 (Y): N 116.271 116.271 114.542 1.729 RESID 484 (Y): HA 5.003 5.003 4.957 0.046 RESID 484 (Y): C 180.038 180.038 173.793 6.245 RESID 484 (Y): CA 55.241 55.241 56.357 -1.116 RESID 484 (Y): CB 39.777 39.777 40.434 -0.657 RESID 484 (Y): H 8.493 8.493 8.741 -0.248 RESID 485 (E): N 120.840 120.840 121.475 -0.635 RESID 485 (E): HA 5.301 5.301 4.795 0.506 RESID 485 (E): C 174.101 174.101 175.479 -1.378 RESID 485 (E): CA 54.772 54.772 55.831 -1.059 RESID 485 (E): CB 31.337 31.337 30.945 0.392 RESID 485 (E): H 8.873 8.873 8.788 0.085 RESID 486 (L): N 125.807 125.807 128.077 -2.270 RESID 486 (L): HA 4.762 4.762 4.838 -0.076 RESID 486 (L): C 175.613 175.613 174.869 0.744 RESID 486 (L): CA 53.645 53.645 53.932 -0.287 RESID 486 (L): CB 45.873 45.873 44.620 1.253 RESID 486 (L): H 8.957 8.957 8.849 0.108 RESID 487 (I): N 125.332 125.332 128.010 -2.678 RESID 487 (I): HA 5.007 5.007 4.490 0.517 RESID 487 (I): C 174.543 174.543 175.604 -1.061 RESID 487 (I): CA 59.695 59.695 61.318 -1.623 RESID 487 (I): CB 37.433 37.433 38.240 -0.807 RESID 487 (I): H 8.549 8.549 8.552 -0.003 RESID 488 (V): N 129.307 129.307 127.850 1.457 RESID 488 (V): HA 4.304 4.304 4.160 0.144 RESID 488 (V): C 176.678 176.678 175.221 1.457 RESID 488 (V): CA 60.868 60.868 60.808 0.060 RESID 488 (V): CB 33.681 33.681 34.838 -1.157 RESID 488 (V): H 9.456 9.456 8.597 0.859 RESID 489 (D): N 128.884 128.884 127.291 1.593 RESID 489 (D): HA 4.301 4.301 4.251 0.050 RESID 489 (D): C 176.084 176.084 177.086 -1.002 RESID 489 (D): CA 54.537 54.537 54.707 -0.170 RESID 489 (D): CB 39.074 39.074 40.446 -1.372 RESID 489 (D): H 9.144 9.144 9.089 0.055 RESID 490 (G): N 102.410 102.410 102.370 0.040 RESID 490 (G): C 175.998 175.998 173.938 2.060 RESID 490 (G): CA 44.818 44.818 45.437 -0.619 RESID 490 (G): H 8.210 8.210 8.344 -0.134 RESID 491 (R): N 122.605 122.605 120.275 2.330 RESID 491 (R): HA 4.597 4.597 4.642 -0.045 RESID 491 (R): C 173.256 173.256 175.034 -1.778 RESID 491 (R): CA 53.610 53.610 54.263 -0.653 RESID 491 (R): CB 32.040 32.040 32.139 -0.099 RESID 491 (R): H 7.938 7.938 7.811 0.127 RESID 492 (V): N 123.769 123.769 123.562 0.207 RESID 492 (V): HA 4.128 4.128 3.829 0.298 RESID 492 (V): C 173.470 173.470 175.083 -1.613 RESID 492 (V): CA 62.210 62.210 62.390 -0.180 RESID 492 (V): CB 32.040 32.040 31.515 0.525 RESID 492 (V): H 8.157 8.157 8.513 -0.356 RESID 493 (Y): N 124.842 124.842 127.404 -2.562 RESID 493 (Y): HA 4.632 4.632 4.754 -0.122 RESID 493 (Y): C 174.288 174.288 175.558 -1.270 RESID 493 (Y): CA 56.308 56.308 54.047 2.260 RESID 493 (Y): CB 40.481 40.481 38.632 1.849 RESID 493 (Y): H 8.981 8.981 8.774 0.207 RESID 494 (Y): N 120.511 120.511 123.700 -3.189 RESID 494 (Y): HA 4.763 4.763 4.933 -0.170 RESID 494 (Y): C 173.811 173.811 175.924 -2.113 RESID 494 (Y): CA 56.764 56.764 57.991 -1.227 RESID 494 (Y): CB 38.722 38.722 37.658 1.064 RESID 494 (Y): H 9.235 9.235 8.687 0.548 RESID 495 (I): N 124.930 124.930 123.808 1.122 RESID 495 (I): HA 4.780 4.780 4.712 0.068 RESID 495 (I): C 174.764 174.764 175.753 -0.989 RESID 495 (I): CA 57.714 57.714 59.457 -1.743 RESID 495 (I): CB 36.729 36.729 39.772 -3.043 RESID 495 (I): H 9.136 9.136 9.183 -0.047 RESID 496 (C): N 127.535 127.535 128.002 -0.467 RESID 496 (C): HA 4.745 4.745 4.915 -0.170 RESID 496 (C): C 176.128 176.128 177.038 -0.910 RESID 496 (C): CA 60.574 60.574 58.989 1.585 RESID 496 (C): CB 29.227 29.227 27.974 1.253 RESID 496 (C): H 9.016 9.016 8.721 0.295 RESID 497 (I): N 129.645 129.645 125.897 3.748 RESID 497 (I): HA 4.176 4.176 4.214 -0.038 RESID 497 (I): C 177.925 177.925 176.522 1.403 RESID 497 (I): CA 63.447 63.447 64.186 -0.739 RESID 497 (I): CB 39.543 39.543 37.940 1.603 RESID 497 (I): H 8.295 8.295 8.162 0.133 RESID 498 (V): N 123.791 123.791 120.285 3.506 RESID 498 (V): HA 3.939 3.939 3.800 0.139 RESID 498 (V): C 176.127 176.127 177.537 -1.410 RESID 498 (V): CA 64.619 64.619 65.426 -0.807 RESID 498 (V): CB 32.275 32.275 31.666 0.609 RESID 498 (V): H 8.993 8.993 8.072 0.921 RESID 499 (C): N 117.267 117.267 112.205 5.062 RESID 499 (C): HA 5.157 5.157 4.865 0.292 RESID 499 (C): C 177.106 177.106 174.885 2.221 RESID 499 (C): CA 57.820 57.820 57.685 0.135 RESID 499 (C): CB 31.571 31.571 29.185 2.386 RESID 499 (C): H 8.307 8.307 7.961 0.346 RESID 500 (K): N 117.950 117.950 118.662 -0.712 RESID 500 (K): HA 4.306 4.306 4.047 0.259 RESID 500 (K): C 175.869 175.869 175.451 0.418 RESID 500 (K): CA 57.585 57.585 57.218 0.367 RESID 500 (K): CB 28.289 28.289 29.655 -1.366 RESID 500 (K): H 8.169 8.169 8.187 -0.018 RESID 501 (R): N 121.270 121.270 119.766 1.504 RESID 501 (R): HA 4.090 4.090 4.166 -0.076 RESID 501 (R): C 175.587 175.587 175.704 -0.117 RESID 501 (R): CA 58.289 58.289 55.896 2.393 RESID 501 (R): CB 29.694 29.694 31.102 -1.408 RESID 501 (R): H 8.071 8.071 7.761 0.310 RESID 502 (S): N 112.997 112.997 117.890 -4.893 RESID 502 (S): HA 5.003 5.003 4.699 0.304 RESID 502 (S): C 174.417 174.417 173.230 1.187 RESID 502 (S): CA 55.475 55.475 57.247 -1.772 RESID 502 (S): CB 65.088 65.088 64.314 0.774 RESID 502 (S): H 7.553 7.553 8.249 -0.696 RESID 503 (Y): N 121.115 121.115 121.820 -0.705 RESID 503 (Y): HA 4.996 4.996 4.678 0.318 RESID 503 (Y): C 173.707 173.707 175.546 -1.839 RESID 503 (Y): CA 57.585 57.585 57.667 -0.082 RESID 503 (Y): CB 42.244 42.244 41.804 0.439 RESID 503 (Y): H 8.958 8.958 8.633 0.325 RESID 504 (V): N 119.390 119.390 120.183 -0.793 RESID 504 (V): HA 4.376 4.376 4.063 0.313 RESID 504 (V): C 176.390 176.390 175.814 0.576 RESID 504 (V): CA 62.275 62.275 64.134 -1.859 RESID 504 (V): CB 33.025 33.025 32.587 0.439 RESID 504 (V): H 9.988 9.988 8.618 1.370 RESID 505 (C): N 113.800 113.800 116.139 -2.339 RESID 505 (C): HA 4.998 4.998 4.747 0.251 RESID 505 (C): C 176.603 176.603 174.783 1.820 RESID 505 (C): CA 56.647 56.647 57.815 -1.168 RESID 505 (C): CB 38.406 38.406 31.385 7.021 RESID 505 (C): H 7.518 7.518 7.703 -0.185 RESID 506 (L): N 129.535 129.535 124.250 5.285 RESID 506 (L): HA 3.325 3.325 3.559 -0.234 RESID 506 (L): C 174.727 174.727 177.705 -2.978 RESID 506 (L): CA 56.647 56.647 58.030 -1.383 RESID 506 (L): CB 39.308 39.308 41.176 -1.869 RESID 506 (L): H 8.602 8.602 8.701 -0.099 RESID 507 (T): N 108.833 108.833 110.516 -1.683 RESID 507 (T): HA 3.820 3.820 3.864 -0.044 RESID 507 (T): C 178.905 178.905 176.603 2.302 RESID 507 (T): CA 64.150 64.150 66.133 -1.983 RESID 507 (T): CB 66.260 66.260 67.827 -1.567 RESID 507 (T): H 8.087 8.087 8.194 -0.107 RESID 508 (S): N 119.009 119.009 118.722 0.287 RESID 508 (S): HA 4.123 4.123 4.023 0.100 RESID 508 (S): C 178.467 178.467 175.918 2.549 RESID 508 (S): CA 59.461 59.461 61.291 -1.829 RESID 508 (S): CB 62.978 62.978 62.820 0.158 RESID 508 (S): H 7.230 7.230 7.383 -0.153 RESID 509 (L): N 127.365 127.365 123.744 3.621 RESID 509 (L): HA 3.216 3.216 3.480 -0.264 RESID 509 (L): C 176.740 176.740 177.685 -0.945 RESID 509 (L): CA 57.351 57.351 57.928 -0.577 RESID 509 (L): CB 39.074 39.074 41.703 -2.629 RESID 509 (L): H 7.114 7.114 7.145 -0.031 RESID 510 (R): N 119.955 119.955 118.358 1.597 RESID 510 (R): HA 3.843 3.843 3.953 -0.110 RESID 510 (R): C 178.472 178.472 179.043 -0.571 RESID 510 (R): CA 61.766 61.766 58.063 3.703 RESID 510 (R): CB 28.992 28.992 29.191 -0.199 RESID 510 (R): H 8.100 8.100 8.354 -0.254 RESID 511 (R): N 120.947 120.947 118.459 2.488 RESID 511 (R): HA 4.078 4.078 3.934 0.144 RESID 511 (R): C 178.262 178.262 178.410 -0.148 RESID 511 (R): CA 59.054 59.054 58.967 0.087 RESID 511 (R): CB 29.695 29.695 29.994 -0.299 RESID 511 (R): H 7.802 7.802 7.843 -0.041 RESID 512 (H): N 116.820 116.820 118.655 -1.835 RESID 512 (H): HA 4.219 4.219 4.270 -0.051 RESID 512 (H): C 178.069 178.069 177.094 0.975 RESID 512 (H): CA 57.507 57.507 58.714 -1.206 RESID 512 (H): CB 27.390 27.390 30.003 -2.613 RESID 512 (H): H 7.809 7.809 7.991 -0.182 RESID 513 (F): N 118.415 118.415 120.726 -2.311 RESID 513 (F): HA 3.620 3.620 3.946 -0.326 RESID 513 (F): C 176.026 176.026 176.563 -0.537 RESID 513 (F): CA 61.102 61.102 61.555 -0.453 RESID 513 (F): CB 38.996 38.996 38.946 0.050 RESID 513 (F): H 8.898 8.898 8.838 0.060 RESID 514 (N): N 114.080 114.080 118.986 -4.906 RESID 514 (N): HA 4.988 4.988 4.338 0.650 RESID 514 (N): C 176.236 176.236 177.243 -1.007 RESID 514 (N): CA 55.006 55.006 55.778 -0.772 RESID 514 (N): CB 40.129 40.129 38.489 1.640 RESID 514 (N): H 8.678 8.678 7.714 0.964 RESID 515 (I): N 114.035 114.035 118.058 -4.023 RESID 515 (I): HA 2.997 2.997 3.231 -0.234 RESID 515 (I): C 176.292 176.292 175.975 0.317 RESID 515 (I): CA 63.447 63.447 63.508 -0.061 RESID 515 (I): CB 37.198 37.198 37.487 -0.289 RESID 515 (I): H 7.919 7.919 7.840 0.079 RESID 516 (H): N 113.136 113.136 117.566 -4.430 RESID 516 (H): HA 4.767 4.767 4.580 0.187 RESID 516 (H): C 175.870 175.870 177.218 -1.348 RESID 516 (H): CA 54.542 54.542 58.101 -3.559 RESID 516 (H): CB 27.585 27.585 30.098 -2.513 RESID 516 (H): H 7.170 7.170 7.513 -0.343 RESID 517 (S): N 112.852 112.852 114.253 -1.401 RESID 517 (S): HA 4.359 4.359 4.343 0.016 RESID 517 (S): C 177.067 177.067 175.556 1.511 RESID 517 (S): CA 58.758 58.758 59.638 -0.880 RESID 517 (S): CB 63.447 63.447 64.282 -0.835 RESID 517 (S): H 7.886 7.886 7.907 -0.021 RESID 518 (W): N 122.824 122.824 118.931 3.893 RESID 518 (W): HA 4.005 4.005 4.442 -0.437 RESID 518 (W): C 175.133 175.133 175.825 -0.692 RESID 518 (W): CA 57.820 57.820 58.595 -0.775 RESID 518 (W): CB 25.710 25.710 26.743 -1.033 RESID 518 (W): H 9.274 9.274 7.679 1.595 RESID 519 (E): N 119.673 119.673 117.374 2.299 RESID 519 (E): HA 4.042 4.042 4.162 -0.120 RESID 519 (E): C 175.353 175.353 176.588 -1.235 RESID 519 (E): CA 58.758 58.758 58.333 0.425 RESID 519 (E): CB 29.695 29.695 30.504 -0.809 RESID 519 (E): H 7.828 7.828 7.796 0.032 RESID 520 (K): N 118.358 118.358 118.836 -0.478 RESID 520 (K): HA 4.544 4.544 4.397 0.147 RESID 520 (K): C 178.036 178.036 174.801 3.235 RESID 520 (K): CA 53.845 53.845 54.863 -1.018 RESID 520 (K): CB 34.385 34.385 33.945 0.440 RESID 520 (K): H 9.085 9.085 8.128 0.957 RESID 521 (K): N 118.859 118.859 122.891 -4.032 RESID 521 (K): HA 4.658 4.658 4.461 0.197 RESID 521 (K): C 175.168 175.168 176.072 -0.904 RESID 521 (K): CA 54.537 54.537 55.840 -1.303 RESID 521 (K): CB 35.323 35.323 33.765 1.558 RESID 521 (K): H 8.238 8.238 8.278 -0.040 RESID 522 (Y): N 117.305 117.305 121.972 -4.667 RESID 522 (Y): HA 5.028 5.028 4.898 0.130 RESID 522 (Y): C 175.016 175.016 174.035 0.981 RESID 522 (Y): CA 54.537 54.537 55.191 -0.654 RESID 522 (Y): CB 37.198 37.198 38.520 -1.322 RESID 522 (Y): H 7.788 7.788 8.713 -0.925 RESID 523 (P): HA 5.026 5.026 5.012 0.014 RESID 523 (P): CA 61.806 61.806 62.214 -0.408 RESID 523 (P): CB 31.839 31.839 32.794 -0.955 RESID 524 (C): N 126.569 126.569 122.886 3.683 RESID 524 (C): HA 4.739 4.739 4.734 0.005 RESID 524 (C): C 176.841 176.841 176.167 0.674 RESID 524 (C): CA 60.290 60.290 57.404 2.886 RESID 524 (C): CB 29.344 29.344 29.777 -0.433 RESID 524 (C): H 9.210 9.210 8.723 0.487 RESID 525 (R): N 130.294 130.294 125.667 4.627 RESID 525 (R): HA 4.285 4.285 4.150 0.135 RESID 525 (R): C 176.390 176.390 177.107 -0.717 RESID 525 (R): CA 58.043 58.043 58.111 -0.068 RESID 525 (R): CB 27.576 27.576 30.108 -2.532 RESID 525 (R): H 9.724 9.724 9.224 0.500 RESID 526 (Y): N 122.622 122.622 118.447 4.175 RESID 526 (Y): HA 4.517 4.517 4.377 0.140 RESID 526 (Y): C 176.659 176.659 175.773 0.886 RESID 526 (Y): CA 58.054 58.054 58.206 -0.152 RESID 526 (Y): CB 37.628 37.628 38.154 -0.526 RESID 526 (Y): H 10.439 10.439 8.007 2.432 RESID 527 (C): N 122.873 122.873 116.182 6.691 RESID 527 (C): HA 5.153 5.153 4.918 0.235 RESID 527 (C): C 175.243 175.243 175.159 0.084 RESID 527 (C): CA 58.148 58.148 56.217 1.931 RESID 527 (C): CB 30.164 30.164 31.640 -1.476 RESID 527 (C): H 8.462 8.462 7.726 0.736 RESID 528 (E): N 115.906 115.906 119.366 -3.460 RESID 528 (E): HA 4.453 4.453 4.152 0.301 RESID 528 (E): C 173.484 173.484 175.458 -1.974 RESID 528 (E): CA 57.390 57.390 56.363 1.027 RESID 528 (E): CB 29.608 29.608 27.904 1.704 RESID 528 (E): H 8.704 8.704 8.702 0.002 RESID 529 (K): N 125.068 125.068 121.288 3.780 RESID 529 (K): HA 4.041 4.041 4.286 -0.245 RESID 529 (K): C 176.881 176.881 174.730 2.151 RESID 529 (K): CA 57.585 57.585 55.982 1.603 RESID 529 (K): CB 33.212 33.212 33.830 -0.618 RESID 529 (K): H 8.696 8.696 7.481 1.215 RESID 530 (V): N 119.525 119.525 122.595 -3.070 RESID 530 (V): HA 4.541 4.541 4.498 0.043 RESID 530 (V): C 175.118 175.118 175.378 -0.260 RESID 530 (V): CA 60.633 60.633 60.431 0.202 RESID 530 (V): CB 34.150 34.150 34.515 -0.365 RESID 530 (V): H 8.054 8.054 8.151 -0.097 RESID 531 (F): N 122.568 122.568 125.504 -2.936 RESID 531 (F): C 174.185 174.185 174.324 -0.139 RESID 531 (F): CA 55.586 55.586 55.106 0.480 RESID 531 (F): CB 41.184 41.184 40.694 0.490 RESID 531 (F): H 8.167 8.167 8.842 -0.675 RESID 532 (P): HA 4.359 4.359 4.081 0.278 RESID 532 (P): CA 62.216 62.216 62.837 -0.621 RESID 532 (P): CB 29.930 29.930 31.855 -1.925 RESID 533 (L): N 122.335 122.335 117.554 4.781 RESID 533 (L): HA 4.086 4.086 3.973 0.113 RESID 533 (L): C 175.091 175.091 176.142 -1.051 RESID 533 (L): CA 55.006 55.006 53.083 1.923 RESID 533 (L): CB 43.529 43.529 44.511 -0.982 RESID 533 (L): H 6.587 6.587 7.351 -0.764 RESID 534 (A): N 126.722 126.722 125.120 1.602 RESID 534 (A): HA 2.993 2.993 3.482 -0.489 RESID 534 (A): C 175.439 175.439 179.088 -3.649 RESID 534 (A): CA 54.537 54.537 54.955 -0.418 RESID 534 (A): CB 18.452 18.452 17.533 0.919 RESID 534 (A): H 7.698 7.698 7.858 -0.160 RESID 535 (E): N 119.354 119.354 118.504 0.850 RESID 535 (E): HA 4.675 4.675 3.984 0.691 RESID 535 (E): C 180.126 180.126 178.759 1.367 RESID 535 (E): CA 58.526 58.526 59.496 -0.970 RESID 535 (E): H 9.535 9.535 8.635 0.900 RESID 536 (Y): N 114.592 114.592 117.510 -2.918 RESID 536 (Y): HA 4.368 4.368 4.085 0.283 RESID 536 (Y): C 178.004 178.004 177.727 0.277 RESID 536 (Y): CA 56.179 56.179 58.438 -2.259 RESID 536 (Y): CB 35.556 35.556 37.095 -1.539 RESID 536 (Y): H 6.552 6.552 7.922 -1.370 RESID 537 (R): N 119.820 119.820 118.433 1.387 RESID 537 (R): HA 3.209 3.209 3.771 -0.562 RESID 537 (R): C 179.469 179.469 178.254 1.215 RESID 537 (R): CA 59.131 59.131 59.758 -0.626 RESID 537 (R): CB 27.179 27.179 29.594 -2.415 RESID 537 (R): H 7.016 7.016 7.330 -0.314 RESID 538 (T): N 120.080 120.080 117.642 2.438 RESID 538 (T): HA 3.939 3.939 4.124 -0.185 RESID 538 (T): C 177.538 177.538 176.553 0.985 RESID 538 (T): CA 66.026 66.026 67.256 -1.230 RESID 538 (T): CB 66.964 66.964 68.485 -1.521 RESID 538 (T): H 8.410 8.410 8.104 0.306 RESID 539 (K): N 117.252 117.252 120.012 -2.760 RESID 539 (K): HA 4.054 4.054 4.061 -0.007 RESID 539 (K): C 176.139 176.139 178.956 -2.817 RESID 539 (K): CA 57.116 57.116 58.689 -1.573 RESID 539 (K): CB 31.859 31.859 31.772 0.087 RESID 539 (K): H 8.012 8.012 8.344 -0.332 RESID 540 (H): N 118.983 118.983 120.075 -1.092 RESID 540 (H): HA 4.548 4.548 4.421 0.127 RESID 540 (H): C 179.568 179.568 177.716 1.852 RESID 540 (H): CA 58.758 58.758 59.658 -0.900 RESID 540 (H): CB 28.260 28.260 30.041 -1.781 RESID 540 (H): H 7.536 7.536 7.994 -0.458 RESID 541 (E): N 122.073 122.073 119.674 2.399 RESID 541 (E): HA 4.215 4.215 4.422 -0.207 RESID 541 (E): C 177.829 177.829 179.240 -1.411 RESID 541 (E): CA 61.181 61.181 59.298 1.883 RESID 541 (E): CB 29.712 29.712 29.786 -0.074 RESID 541 (E): H 9.540 9.540 8.406 1.134 RESID 542 (I): N 121.307 121.307 120.236 1.071 RESID 542 (I): HA 4.335 4.335 3.848 0.487 RESID 542 (I): C 179.666 179.666 177.652 2.014 RESID 542 (I): CA 61.806 61.806 65.232 -3.426 RESID 542 (I): CB 36.729 36.729 38.153 -1.424 RESID 542 (I): H 8.275 8.275 8.403 -0.128 RESID 543 (H): N 118.514 118.514 117.578 0.936 RESID 543 (H): HA 4.257 4.257 4.229 0.028 RESID 543 (H): C 178.283 178.283 177.068 1.215 RESID 543 (H): CA 58.758 58.758 58.939 -0.181 RESID 543 (H): CB 26.882 26.882 30.193 -3.311 RESID 543 (H): H 7.744 7.744 7.573 0.171 RESID 544 (H): N 115.805 115.805 116.940 -1.135 RESID 544 (H): HA 4.317 4.317 4.355 -0.038 RESID 544 (H): C 178.058 178.058 177.092 0.966 RESID 544 (H): CA 58.054 58.054 58.882 -0.828 RESID 544 (H): CB 36.882 36.882 30.145 6.737 RESID 544 (H): H 7.537 7.537 7.829 -0.292 RESID 545 (T): N 109.469 109.469 109.191 0.278 RESID 545 (T): HA 4.184 4.184 4.143 0.041 RESID 545 (T): C 177.277 177.277 176.263 1.014 RESID 545 (T): CA 62.509 62.509 63.258 -0.749 RESID 545 (T): CB 68.839 68.839 69.739 -0.900 RESID 545 (T): H 7.991 7.991 8.036 -0.045 RESID 546 (G): N 113.407 113.407 110.657 2.750 RESID 546 (G): C 177.501 177.501 173.703 3.798 RESID 546 (G): CA 44.935 44.935 45.445 -0.510 RESID 546 (G): H 8.530 8.530 7.930 0.600 RESID 547 (E): N 123.901 123.901 120.409 3.492 RESID 547 (E): HA 3.913 3.913 4.063 -0.150 RESID 547 (E): C 173.687 173.687 176.369 -2.682 RESID 547 (E): CA 56.413 56.413 56.713 -0.300 RESID 547 (E): CB 29.123 29.123 30.104 -0.981 RESID 547 (E): H 7.301 7.301 7.515 -0.214 RESID 548 (R): N 128.505 128.505 125.935 2.570 RESID 548 (R): HA 4.444 4.444 4.437 0.007 RESID 548 (R): C 175.180 175.180 176.403 -1.223 RESID 548 (R): CA 55.059 55.059 55.938 -0.879 RESID 548 (R): CB 29.227 29.227 30.221 -0.995 RESID 548 (R): H 8.752 8.752 8.477 0.275 RESID 549 (R): N 121.815 121.815 119.566 2.249 RESID 549 (R): HA 4.205 4.205 4.555 -0.350 RESID 549 (R): C 175.850 175.850 176.114 -0.264 RESID 549 (R): CA 57.350 57.350 57.095 0.255 RESID 549 (R): CB 32.980 32.980 33.171 -0.191 RESID 549 (R): H 9.440 9.440 8.822 0.618 RESID 550 (Y): N 116.087 116.087 119.062 -2.975 RESID 550 (Y): C 176.129 176.129 174.887 1.242 RESID 550 (Y): CA 58.169 58.169 57.071 1.098 RESID 550 (Y): CB 38.994 38.994 38.971 0.023 RESID 550 (Y): H 8.287 8.287 7.815 0.472 RESID 551 (Q): N 125.096 125.096 124.435 0.661 RESID 551 (Q): HA 5.275 5.275 5.217 0.058 RESID 551 (Q): C 175.080 175.080 174.933 0.147 RESID 551 (Q): CA 53.610 53.610 54.166 -0.556 RESID 551 (Q): CB 31.152 31.152 32.479 -1.327 RESID 551 (Q): H 9.656 9.656 9.381 0.275 RESID 552 (C): N 128.697 128.697 126.062 2.635 RESID 552 (C): HA 4.584 4.584 4.777 -0.193 RESID 552 (C): C 175.231 175.231 175.255 -0.024 RESID 552 (C): CA 59.461 59.461 60.127 -0.666 RESID 552 (C): CB 29.695 29.695 28.317 1.378 RESID 552 (C): H 9.427 9.427 9.326 0.101 RESID 553 (L): N 130.168 130.168 126.242 3.926 RESID 553 (L): HA 4.396 4.396 4.472 -0.076 RESID 553 (L): C 177.402 177.402 178.045 -0.643 RESID 553 (L): CA 55.710 55.710 56.155 -0.445 RESID 553 (L): CB 40.246 40.246 42.098 -1.852 RESID 553 (L): H 8.632 8.632 9.036 -0.404 RESID 554 (A): N 125.048 125.048 123.249 1.799 RESID 554 (A): HA 4.295 4.295 4.110 0.185 RESID 554 (A): C 177.657 177.657 178.119 -0.462 RESID 554 (A): CA 53.610 53.610 54.271 -0.661 RESID 554 (A): CB 16.577 16.577 18.783 -2.206 RESID 554 (A): H 8.847 8.847 8.203 0.644 RESID 555 (C): N 113.388 113.388 112.629 0.759 RESID 555 (C): HA 5.299 5.299 4.984 0.315 RESID 555 (C): C 178.854 178.854 175.829 3.025 RESID 555 (C): CA 57.820 57.820 57.252 0.568 RESID 555 (C): CB 31.665 31.665 29.485 2.180 RESID 555 (C): H 8.146 8.146 7.792 0.354 RESID 556 (G): N 114.264 114.264 109.890 4.374 RESID 556 (G): C 176.084 176.084 174.673 1.411 RESID 556 (G): CA 45.639 45.639 45.546 0.093 RESID 556 (G): H 8.104 8.104 8.507 -0.403 RESID 557 (K): N 123.318 123.318 121.256 2.062 RESID 557 (K): HA 4.110 4.110 4.135 -0.025 RESID 557 (K): C 174.300 174.300 175.642 -1.342 RESID 557 (K): CA 57.585 57.585 56.631 0.954 RESID 557 (K): CB 33.447 33.447 33.102 0.345 RESID 557 (K): H 8.043 8.043 7.586 0.457 RESID 558 (S): N 115.947 115.947 117.204 -1.257 RESID 558 (S): HA 5.661 5.661 5.075 0.586 RESID 558 (S): C 174.321 174.321 173.453 0.868 RESID 558 (S): CA 56.179 56.179 57.334 -1.155 RESID 558 (S): CB 65.088 65.088 64.975 0.113 RESID 558 (S): H 7.864 7.864 8.239 -0.375 RESID 559 (F): N 117.815 117.815 122.013 -4.198 RESID 559 (F): HA 4.781 4.781 4.866 -0.085 RESID 559 (F): C 173.632 173.632 175.763 -2.131 RESID 559 (F): CA 56.687 56.687 57.049 -0.362 RESID 559 (F): CB 44.232 44.232 42.101 2.131 RESID 559 (F): H 9.488 9.488 9.160 0.328 RESID 560 (I): N 118.092 118.092 119.581 -1.489 RESID 560 (I): HA 4.470 4.470 4.051 0.419 RESID 560 (I): C 175.986 175.986 174.708 1.278 RESID 560 (I): CA 62.040 62.040 62.912 -0.872 RESID 560 (I): CB 39.308 39.308 38.532 0.776 RESID 560 (I): H 9.306 9.306 8.668 0.638 RESID 561 (N): N 114.751 114.751 112.697 2.054 RESID 561 (N): HA 4.683 4.683 5.058 -0.375 RESID 561 (N): C 175.350 175.350 174.443 0.907 RESID 561 (N): CA 50.797 50.797 51.791 -0.994 RESID 561 (N): CB 39.777 39.777 39.804 -0.027 RESID 561 (N): H 7.387 7.387 7.723 -0.336 RESID 562 (Y): N 118.833 118.833 120.551 -1.718 RESID 562 (Y): C 172.730 172.730 177.057 -4.327 RESID 562 (Y): CA 59.907 59.907 62.053 -2.146 RESID 562 (Y): CB 38.480 38.480 38.179 0.301 RESID 562 (Y): H 8.243 8.243 8.628 -0.385 RESID 563 (Q): N 119.525 119.525 118.434 1.091 RESID 563 (Q): HA 3.720 3.720 3.964 -0.244 RESID 563 (Q): C 176.326 176.326 178.337 -2.011 RESID 563 (Q): CA 61.102 61.102 59.706 1.396 RESID 563 (Q): CB 25.450 25.450 27.745 -2.295 RESID 563 (Q): H 8.524 8.524 8.425 0.099 RESID 564 (F): N 118.625 118.625 119.377 -0.752 RESID 564 (F): HA 4.427 4.427 4.165 0.262 RESID 564 (F): C 179.429 179.429 177.538 1.891 RESID 564 (F): CA 59.461 59.461 60.384 -0.923 RESID 564 (F): CB 38.488 38.488 38.583 -0.095 RESID 564 (F): H 8.904 8.904 8.967 -0.063 RESID 565 (M): N 120.996 120.996 118.751 2.245 RESID 565 (M): HA 3.720 3.720 3.043 0.677 RESID 565 (M): C 178.642 178.642 177.620 1.022 RESID 565 (M): CA 58.037 58.037 57.813 0.223 RESID 565 (M): H 7.153 7.153 7.790 -0.637 RESID 566 (S): N 115.706 115.706 115.701 0.005 RESID 566 (S): HA 3.720 3.720 3.694 0.026 RESID 566 (S): C 176.710 176.710 176.376 0.334 RESID 566 (S): CA 60.633 60.633 61.506 -0.873 RESID 566 (S): CB 62.040 62.040 62.643 -0.603 RESID 566 (S): H 8.918 8.918 8.200 0.718 RESID 567 (S): N 114.335 114.335 117.050 -2.715 RESID 567 (S): HA 4.212 4.212 4.040 0.172 RESID 567 (S): C 176.849 176.849 176.720 0.129 RESID 567 (S): CA 60.868 60.868 61.272 -0.404 RESID 567 (S): CB 61.806 61.806 63.129 -1.323 RESID 567 (S): H 7.933 7.933 7.725 0.208 RESID 568 (H): N 120.659 120.659 122.667 -2.008 RESID 568 (H): HA 4.327 4.327 4.300 0.027 RESID 568 (H): C 177.652 177.652 177.483 0.169 RESID 568 (H): CA 58.992 58.992 59.236 -0.244 RESID 568 (H): CB 27.234 27.234 29.291 -2.057 RESID 568 (H): H 7.594 7.594 8.151 -0.557 RESID 569 (I): N 120.858 120.858 119.457 1.401 RESID 569 (I): HA 3.562 3.562 3.529 0.033 RESID 569 (I): C 175.925 175.925 178.234 -2.309 RESID 569 (I): CA 66.729 66.729 65.056 1.673 RESID 569 (I): CB 37.198 37.198 37.687 -0.489 RESID 569 (I): H 8.640 8.640 8.045 0.595 RESID 570 (K): N 118.876 118.876 120.261 -1.385 RESID 570 (K): HA 4.329 4.329 4.220 0.109 RESID 570 (K): C 178.927 178.927 179.165 -0.238 RESID 570 (K): CA 59.461 59.461 59.498 -0.037 RESID 570 (K): CB 32.743 32.743 32.655 0.088 RESID 570 (K): H 8.463 8.463 8.034 0.429 RESID 571 (S): N 112.612 112.612 114.225 -1.613 RESID 571 (S): HA 4.323 4.323 4.233 0.090 RESID 571 (S): C 179.258 179.258 176.058 3.200 RESID 571 (S): CA 59.930 59.930 61.300 -1.369 RESID 571 (S): CB 62.978 62.978 63.381 -0.403 RESID 571 (S): H 7.997 7.997 8.082 -0.085 RESID 572 (V): N 120.208 120.208 121.003 -0.795 RESID 572 (V): HA 3.789 3.789 3.734 0.055 RESID 572 (V): C 176.245 176.245 176.857 -0.612 RESID 572 (V): CA 63.916 63.916 64.212 -0.296 RESID 572 (V): CB 31.337 31.337 32.025 -0.688 RESID 572 (V): H 8.615 8.615 7.951 0.664 RESID 573 (H): N 113.735 113.735 115.687 -1.952 RESID 573 (H): HA 5.102 5.102 4.713 0.389 RESID 573 (H): C 177.042 177.042 174.650 2.392 RESID 573 (H): CA 53.376 53.376 55.186 -1.810 RESID 573 (H): CB 28.210 28.210 30.299 -2.089 RESID 573 (H): H 7.067 7.067 7.333 -0.266 RESID 574 (S): N 112.537 112.537 113.172 -0.635 RESID 574 (S): HA 4.421 4.421 4.269 0.152 RESID 574 (S): C 174.525 174.525 173.789 0.736 RESID 574 (S): CA 58.054 58.054 59.342 -1.288 RESID 574 (S): CB 61.102 61.102 61.801 -0.699 RESID 574 (S): H 7.325 7.325 8.017 -0.692 RESID 575 (Q): N 117.032 117.032 117.577 -0.545 RESID 575 (Q): HA 4.659 4.659 4.556 0.103 RESID 575 (Q): C 173.993 173.993 173.526 0.467 RESID 575 (Q): CA 53.376 53.376 54.085 -0.709 RESID 575 (Q): CB 32.743 32.743 33.281 -0.537 RESID 575 (Q): H 7.480 7.480 7.342 0.138 RESID 576 (D): N 118.953 118.953 121.219 -2.266 RESID 576 (D): HA 4.992 4.992 5.003 -0.011 RESID 576 (D): C 173.387 173.387 176.289 -2.902 RESID 576 (D): CA 50.094 50.094 49.981 0.113 RESID 576 (D): CB 41.301 41.301 41.941 -0.641 RESID 576 (D): H 8.173 8.173 8.800 -0.627 RESID 577 (P): HA 4.629 4.629 4.474 0.155 RESID 577 (P): CA 63.212 63.212 63.834 -0.622 RESID 577 (P): CB 31.806 31.806 32.072 -0.266 RESID 578 (S): N 114.986 114.986 113.542 1.444 RESID 578 (S): HA 4.820 4.820 4.490 0.330 RESID 578 (S): C 176.301 176.301 175.725 0.576 RESID 578 (S): CA 58.054 58.054 59.035 -0.981 RESID 578 (S): CB 63.447 63.447 63.398 0.049 RESID 578 (S): H 8.387 8.387 8.369 0.018 RESID 579 (G): N 111.279 111.279 110.492 0.787 RESID 579 (G): C 175.262 175.262 173.998 1.264 RESID 579 (G): CA 44.935 44.935 44.979 -0.044 RESID 579 (G): H 8.554 8.554 7.579 0.975 RESID 580 (D): N 121.402 121.402 118.257 3.145 RESID 580 (D): HA 4.700 4.700 4.750 -0.050 RESID 580 (D): C 174.329 174.329 176.264 -1.935 RESID 580 (D): CA 53.845 53.845 53.495 0.350 RESID 580 (D): CB 40.012 40.012 40.037 -0.025 RESID 580 (D): H 8.386 8.386 8.450 -0.064 RESID 581 (S): N 115.668 115.668 116.534 -0.866 RESID 581 (S): HA 4.421 4.421 4.464 -0.043 RESID 581 (S): C 176.108 176.108 174.520 1.588 RESID 581 (S): CA 58.054 58.054 59.072 -1.018 RESID 581 (S): CB 63.212 63.212 64.006 -0.794 RESID 581 (S): H 8.015 8.015 8.325 -0.310 RESID 582 (K): N 120.544 120.544 119.565 0.979 RESID 582 (K): HA 4.329 4.329 3.993 0.336 RESID 582 (K): C 174.302 174.302 175.569 -1.267 RESID 582 (K): CA 55.944 55.944 56.733 -0.788 RESID 582 (K): CB 30.868 30.868 30.768 0.100 RESID 582 (K): H 8.453 8.453 8.357 0.096 RESID 583 (L): N 119.514 119.514 118.994 0.520 RESID 583 (L): HA 4.458 4.458 4.506 -0.048 RESID 583 (L): C 176.924 176.924 175.294 1.630 RESID 583 (L): CA 54.303 54.303 54.473 -0.170 RESID 583 (L): CB 43.060 43.060 41.821 1.239 RESID 583 (L): H 8.391 8.391 8.385 0.006 RESID 584 (Y): N 115.291 115.291 114.461 0.830 RESID 584 (Y): HA 5.714 5.714 5.581 0.133 RESID 584 (Y): C 175.675 175.675 173.686 1.989 RESID 584 (Y): CA 54.303 54.303 54.984 -0.681 RESID 584 (Y): CB 42.420 42.420 41.807 0.613 RESID 584 (Y): H 7.625 7.625 7.126 0.499 RESID 585 (R): N 120.321 120.321 120.735 -0.414 RESID 585 (R): HA 4.407 4.407 4.647 -0.240 RESID 585 (R): C 172.342 172.342 174.037 -1.695 RESID 585 (R): CA 53.376 53.376 54.436 -1.060 RESID 585 (R): CB 33.916 33.916 34.748 -0.832 RESID 585 (R): H 9.141 9.141 8.917 0.224 RESID 586 (L): N 129.013 129.013 127.022 1.991 RESID 586 (L): HA 4.768 4.768 4.938 -0.170 RESID 586 (L): C 173.449 173.449 175.688 -2.239 RESID 586 (L): CA 52.438 52.438 53.913 -1.475 RESID 586 (L): CB 41.653 41.653 43.515 -1.862 RESID 586 (L): H 8.581 8.581 8.664 -0.083 RESID 587 (H): N 127.447 127.447 125.793 1.654 RESID 587 (H): HA 4.650 4.650 5.112 -0.462 RESID 587 (H): C 175.512 175.512 173.725 1.787 RESID 587 (H): CA 55.544 55.544 53.689 1.855 RESID 587 (H): CB 29.930 29.930 30.983 -1.053 RESID 587 (H): H 9.132 9.132 8.902 0.230 RESID 588 (P): HA 4.441 4.441 4.565 -0.124 RESID 588 (P): CA 62.509 62.509 62.875 -0.366 RESID 588 (P): CB 31.688 31.688 32.441 -0.753 RESID 589 (C): N 124.057 124.057 121.323 2.734 RESID 589 (C): HA 4.275 4.275 4.572 -0.297 RESID 589 (C): C 174.401 174.401 175.129 -0.728 RESID 589 (C): CA 58.289 58.289 57.599 0.690 RESID 589 (C): CB 26.413 26.413 29.643 -3.230 RESID 589 (C): H 9.475 9.475 8.834 0.641 RESID 590 (R): N 130.942 130.942 127.186 3.756 RESID 590 (R): HA 4.689 4.689 4.596 0.093 RESID 590 (R): C 175.091 175.091 176.927 -1.836 RESID 590 (R): CA 55.241 55.241 56.143 -0.902 RESID 590 (R): CB 30.633 30.633 30.843 -0.210 RESID 590 (R): H 7.227 7.227 9.295 -2.068 RESID 591 (S): N 117.243 117.243 116.679 0.564 RESID 591 (S): HA 4.342 4.342 4.302 0.040 RESID 591 (S): C 178.367 178.367 174.124 4.243 RESID 591 (S): CA 59.695 59.695 62.147 -2.452 RESID 591 (S): CB 61.923 61.923 63.796 -1.873 RESID 591 (S): H 9.571 9.571 8.907 0.664 RESID 592 (L): N 121.308 121.308 115.810 5.498 RESID 592 (L): HA 4.778 4.778 4.739 0.039 RESID 592 (L): C 173.260 173.260 175.501 -2.241 RESID 592 (L): CA 52.846 52.846 53.131 -0.285 RESID 592 (L): CB 45.404 45.404 43.656 1.748 RESID 592 (L): H 7.369 7.369 7.258 0.111 RESID 593 (Q): N 122.109 122.109 120.662 1.447 RESID 593 (Q): HA 4.564 4.564 4.371 0.193 RESID 593 (Q): C 175.827 175.827 174.934 0.893 RESID 593 (Q): CA 54.303 54.303 56.014 -1.711 RESID 593 (Q): CB 26.882 26.882 27.222 -0.340 RESID 593 (Q): H 8.599 8.599 8.469 0.130 RESID 594 (I): N 118.085 118.085 119.786 -1.701 RESID 594 (I): HA 4.755 4.755 4.561 0.194 RESID 594 (I): C 175.093 175.093 174.612 0.481 RESID 594 (I): CA 58.831 58.831 59.536 -0.705 RESID 594 (I): CB 42.591 42.591 40.476 2.115 RESID 594 (I): H 7.635 7.635 7.889 -0.254 RESID 595 (R): N 123.800 123.800 121.328 2.472 RESID 595 (R): HA 4.038 4.038 4.333 -0.295 RESID 595 (R): C 175.440 175.440 175.581 -0.141 RESID 595 (R): CA 56.386 56.386 55.758 0.628 RESID 595 (R): CB 30.516 30.516 30.649 -0.133 RESID 595 (R): H 9.075 9.075 8.191 0.884 RESID 596 (Q): N 124.290 124.290 121.716 2.574 RESID 596 (Q): HA 4.420 4.420 4.330 0.090 RESID 596 (Q): C 174.630 174.630 174.740 -0.110 RESID 596 (Q): CA 52.907 52.907 54.464 -1.557 RESID 596 (Q): CB 30.164 30.164 30.416 -0.252 RESID 596 (Q): H 8.495 8.495 8.351 0.144 RESID 597 (Y): N 121.829 121.829 121.782 0.047 RESID 597 (Y): HA 4.767 4.767 4.175 0.592 RESID 597 (Y): C 175.453 175.453 176.932 -1.479 RESID 597 (Y): CA 57.467 57.467 57.818 -0.351 RESID 597 (Y): CB 38.839 38.839 38.496 0.343 RESID 597 (Y): H 7.966 7.966 8.338 -0.372 RESID 598 (A): N 129.272 129.272 123.378 5.894 RESID 598 (A): HA 4.191 4.191 4.075 0.116 RESID 598 (A): C 177.425 177.425 177.095 0.330 RESID 598 (A): CA 54.040 54.040 54.373 -0.333 RESID 598 (A): CB 17.749 17.749 18.399 -0.650 RESID 598 (A): H 9.540 9.540 8.797 0.743 RESID 599 (Y): N 115.845 115.845 111.585 4.260 RESID 599 (Y): HA 4.560 4.560 4.529 0.031 RESID 599 (Y): C 173.276 173.276 176.678 -3.402 RESID 599 (Y): CA 58.172 58.172 58.755 -0.583 RESID 599 (Y): CB 36.432 36.432 37.879 -1.447 RESID 599 (Y): H 8.496 8.496 7.649 0.847 RESID 600 (L): N 120.764 120.764 121.014 -0.250 RESID 600 (L): HA 4.260 4.260 4.335 -0.075 RESID 600 (L): C 176.164 176.164 178.273 -2.109 RESID 600 (L): CA 54.303 54.303 55.175 -0.872 RESID 600 (L): CB 41.419 41.419 41.073 0.346 RESID 600 (L): H 7.299 7.299 7.507 -0.208 RESID 601 (S): N 114.419 114.419 112.601 1.818 RESID 601 (S): HA 4.418 4.418 4.315 0.103 RESID 601 (S): C 177.754 177.754 174.413 3.341 RESID 601 (S): CA 58.054 58.054 59.232 -1.178 RESID 601 (S): CB 63.212 63.212 63.250 -0.038 RESID 601 (S): H 7.896 7.896 7.780 0.116 RESID 602 (D): N 122.293 122.293 121.864 0.429 RESID 602 (D): HA 4.651 4.651 4.497 0.154 RESID 602 (D): C 174.087 174.087 176.479 -2.392 RESID 602 (D): CA 53.845 53.845 55.125 -1.280 RESID 602 (D): CB 40.481 40.481 41.800 -1.319 RESID 602 (D): H 8.257 8.257 7.387 0.870 RESID 603 (R): N 121.398 121.398 124.454 -3.056 RESID 603 (R): HA 4.454 4.454 4.208 0.246 RESID 603 (R): C 176.111 176.111 176.342 -0.231 RESID 603 (R): CA 55.241 55.241 56.993 -1.752 RESID 603 (R): CB 30.164 30.164 29.289 0.875 RESID 603 (R): H 8.234 8.234 8.563 -0.329 N HA C CA CB H RESID 474 (K): 2.013 -0.143 -1.266 0.164 -0.758 0.408 RESID 475 (R): 1.282 0.123 1.073 -0.680 -0.120 0.125 RESID 476 (M): 0.057 -0.079 1.594 -0.279 -2.401 0.415 RESID 477 (K): 1.699 -0.339 0.204 0.020 -0.092 0.104 RESID 478 (V): 4.154 -0.270 1.046 0.474 -0.191 0.572 RESID 479 (K): 5.097 -0.146 -0.447 -1.034 -0.676 0.390 RESID 480 (H): 1.554 -0.056 0.826 -0.925 -2.876 -0.086 RESID 481 (D): ----- -0.135 -1.594 -0.970 -0.856 ----- RESID 482 (D): 0.663 0.336 -0.075 -0.406 -0.062 -0.232 RESID 483 (H): 0.778 0.488 2.413 -0.044 0.504 0.591 RESID 484 (Y): 1.729 0.046 6.245 -1.116 -0.657 -0.248 RESID 485 (E): -0.635 0.506 -1.378 -1.059 0.392 0.085 RESID 486 (L): -2.270 -0.076 0.744 -0.287 1.253 0.108 RESID 487 (I): -2.678 0.517 -1.061 -1.623 -0.807 -0.003 RESID 488 (V): 1.457 0.144 1.457 0.060 -1.157 0.859 RESID 489 (D): 1.593 0.050 -1.002 -0.170 -1.372 0.055 RESID 490 (G): 0.040 ----- 2.060 -0.619 ----- -0.134 RESID 491 (R): 2.330 -0.045 -1.778 -0.653 -0.099 0.127 RESID 492 (V): 0.207 0.298 -1.613 -0.180 0.525 -0.356 RESID 493 (Y): -2.562 -0.122 -1.270 2.260 1.849 0.207 RESID 494 (Y): -3.189 -0.170 -2.113 -1.227 1.064 0.548 RESID 495 (I): 1.122 0.068 -0.989 -1.743 -3.043 -0.047 RESID 496 (C): -0.467 -0.170 -0.910 1.585 1.253 0.295 RESID 497 (I): 3.748 -0.038 1.403 -0.739 1.603 0.133 RESID 498 (V): 3.506 0.139 -1.410 -0.807 0.609 0.921 RESID 499 (C): 5.062 0.292 2.221 0.135 2.386 0.346 RESID 500 (K): -0.712 0.259 0.418 0.367 -1.366 -0.018 RESID 501 (R): 1.504 -0.076 -0.117 2.393 -1.408 0.310 RESID 502 (S): -4.893 0.304 1.187 -1.772 0.774 -0.696 RESID 503 (Y): -0.705 0.318 -1.839 -0.082 0.439 0.325 RESID 504 (V): -0.793 0.313 0.576 -1.859 0.439 1.370 RESID 505 (C): -2.339 0.251 1.820 -1.168 7.021 -0.185 RESID 506 (L): 5.285 -0.234 -2.978 -1.383 -1.869 -0.099 RESID 507 (T): -1.683 -0.044 2.302 -1.983 -1.567 -0.107 RESID 508 (S): 0.287 0.100 2.549 -1.829 0.158 -0.153 RESID 509 (L): 3.621 -0.264 -0.945 -0.577 -2.629 -0.031 RESID 510 (R): 1.597 -0.110 -0.571 3.703 -0.199 -0.254 RESID 511 (R): 2.488 0.144 -0.148 0.087 -0.299 -0.041 RESID 512 (H): -1.835 -0.051 0.975 -1.206 -2.613 -0.182 RESID 513 (F): -2.311 -0.326 -0.537 -0.453 0.050 0.060 RESID 514 (N): -4.906 0.650 -1.007 -0.772 1.640 0.964 RESID 515 (I): -4.023 -0.234 0.317 -0.061 -0.289 0.079 RESID 516 (H): -4.430 0.187 -1.348 -3.559 -2.513 -0.343 RESID 517 (S): -1.401 0.016 1.511 -0.880 -0.835 -0.021 RESID 518 (W): 3.893 -0.437 -0.692 -0.775 -1.033 1.595 RESID 519 (E): 2.299 -0.120 -1.235 0.425 -0.809 0.032 RESID 520 (K): -0.478 0.147 3.235 -1.018 0.440 0.957 RESID 521 (K): -4.032 0.197 -0.904 -1.303 1.558 -0.040 RESID 522 (Y): -4.667 0.130 0.981 -0.654 -1.322 -0.925 RESID 523 (P): ----- 0.014 ----- -0.408 -0.955 ----- RESID 524 (C): 3.683 0.005 0.674 2.886 -0.433 0.487 RESID 525 (R): 4.627 0.135 -0.717 -0.068 -2.532 0.500 RESID 526 (Y): 4.175 0.140 0.886 -0.152 -0.526 2.432 RESID 527 (C): 6.691 0.235 0.084 1.931 -1.476 0.736 RESID 528 (E): -3.460 0.301 -1.974 1.027 1.704 0.002 RESID 529 (K): 3.780 -0.245 2.151 1.603 -0.618 1.215 RESID 530 (V): -3.070 0.043 -0.260 0.202 -0.365 -0.097 RESID 531 (F): -2.936 ----- -0.139 0.480 0.490 -0.675 RESID 532 (P): ----- 0.278 ----- -0.621 -1.925 ----- RESID 533 (L): 4.781 0.113 -1.051 1.923 -0.982 -0.764 RESID 534 (A): 1.602 -0.489 -3.649 -0.418 0.919 -0.160 RESID 535 (E): 0.850 0.691 1.367 -0.970 ----- 0.900 RESID 536 (Y): -2.918 0.283 0.277 -2.259 -1.539 -1.370 RESID 537 (R): 1.387 -0.562 1.215 -0.626 -2.415 -0.314 RESID 538 (T): 2.438 -0.185 0.985 -1.230 -1.521 0.306 RESID 539 (K): -2.760 -0.007 -2.817 -1.573 0.087 -0.332 RESID 540 (H): -1.092 0.127 1.852 -0.900 -1.781 -0.458 RESID 541 (E): 2.399 -0.207 -1.411 1.883 -0.074 1.134 RESID 542 (I): 1.071 0.487 2.014 -3.426 -1.424 -0.128 RESID 543 (H): 0.936 0.028 1.215 -0.181 -3.311 0.171 RESID 544 (H): -1.135 -0.038 0.966 -0.828 6.737 -0.292 RESID 545 (T): 0.278 0.041 1.014 -0.749 -0.900 -0.045 RESID 546 (G): 2.750 ----- 3.798 -0.510 ----- 0.600 RESID 547 (E): 3.492 -0.150 -2.682 -0.300 -0.981 -0.214 RESID 548 (R): 2.570 0.007 -1.223 -0.879 -0.995 0.275 RESID 549 (R): 2.249 -0.350 -0.264 0.255 -0.191 0.618 RESID 550 (Y): -2.975 ----- 1.242 1.098 0.023 0.472 RESID 551 (Q): 0.661 0.058 0.147 -0.556 -1.327 0.275 RESID 552 (C): 2.635 -0.193 -0.024 -0.666 1.378 0.101 RESID 553 (L): 3.926 -0.076 -0.643 -0.445 -1.852 -0.404 RESID 554 (A): 1.799 0.185 -0.462 -0.661 -2.206 0.644 RESID 555 (C): 0.759 0.315 3.025 0.568 2.180 0.354 RESID 556 (G): 4.374 ----- 1.411 0.093 ----- -0.403 RESID 557 (K): 2.062 -0.025 -1.342 0.954 0.345 0.457 RESID 558 (S): -1.257 0.586 0.868 -1.155 0.113 -0.375 RESID 559 (F): -4.198 -0.085 -2.131 -0.362 2.131 0.328 RESID 560 (I): -1.489 0.419 1.278 -0.872 0.776 0.638 RESID 561 (N): 2.054 -0.375 0.907 -0.994 -0.027 -0.336 RESID 562 (Y): -1.718 ----- -4.327 -2.146 0.301 -0.385 RESID 563 (Q): 1.091 -0.244 -2.011 1.396 -2.295 0.099 RESID 564 (F): -0.752 0.262 1.891 -0.923 -0.095 -0.063 RESID 565 (M): 2.245 0.677 1.022 0.223 ----- -0.637 RESID 566 (S): 0.005 0.026 0.334 -0.873 -0.603 0.718 RESID 567 (S): -2.715 0.172 0.129 -0.404 -1.323 0.208 RESID 568 (H): -2.008 0.027 0.169 -0.244 -2.057 -0.557 RESID 569 (I): 1.401 0.033 -2.309 1.673 -0.489 0.595 RESID 570 (K): -1.385 0.109 -0.238 -0.037 0.088 0.429 RESID 571 (S): -1.613 0.090 3.200 -1.369 -0.403 -0.085 RESID 572 (V): -0.795 0.055 -0.612 -0.296 -0.688 0.664 RESID 573 (H): -1.952 0.389 2.392 -1.810 -2.089 -0.266 RESID 574 (S): -0.635 0.152 0.736 -1.288 -0.699 -0.692 RESID 575 (Q): -0.545 0.103 0.467 -0.709 -0.537 0.138 RESID 576 (D): -2.266 -0.011 -2.902 0.113 -0.641 -0.627 RESID 577 (P): ----- 0.155 ----- -0.622 -0.266 ----- RESID 578 (S): 1.444 0.330 0.576 -0.981 0.049 0.018 RESID 579 (G): 0.787 ----- 1.264 -0.044 ----- 0.975 RESID 580 (D): 3.145 -0.050 -1.935 0.350 -0.025 -0.064 RESID 581 (S): -0.866 -0.043 1.588 -1.018 -0.794 -0.310 RESID 582 (K): 0.979 0.336 -1.267 -0.788 0.100 0.096 RESID 583 (L): 0.520 -0.048 1.630 -0.170 1.239 0.006 RESID 584 (Y): 0.830 0.133 1.989 -0.681 0.613 0.499 RESID 585 (R): -0.414 -0.240 -1.695 -1.060 -0.832 0.224 RESID 586 (L): 1.991 -0.170 -2.239 -1.475 -1.862 -0.083 RESID 587 (H): 1.654 -0.462 1.787 1.855 -1.053 0.230 RESID 588 (P): ----- -0.124 ----- -0.366 -0.753 ----- RESID 589 (C): 2.734 -0.297 -0.728 0.690 -3.230 0.641 RESID 590 (R): 3.756 0.093 -1.836 -0.902 -0.210 -2.068 RESID 591 (S): 0.564 0.040 4.243 -2.452 -1.873 0.664 RESID 592 (L): 5.498 0.039 -2.241 -0.285 1.748 0.111 RESID 593 (Q): 1.447 0.193 0.893 -1.711 -0.340 0.130 RESID 594 (I): -1.701 0.194 0.481 -0.705 2.115 -0.254 RESID 595 (R): 2.472 -0.295 -0.141 0.628 -0.133 0.884 RESID 596 (Q): 2.574 0.090 -0.110 -1.557 -0.252 0.144 RESID 597 (Y): 0.047 0.592 -1.479 -0.351 0.343 -0.372 RESID 598 (A): 5.894 0.116 0.330 -0.333 -0.650 0.743 RESID 599 (Y): 4.260 0.031 -3.402 -0.583 -1.447 0.847 RESID 600 (L): -0.250 -0.075 -2.109 -0.872 0.346 -0.208 RESID 601 (S): 1.818 0.103 3.341 -1.178 -0.038 0.116 RESID 602 (D): 0.429 0.154 -2.392 -1.280 -1.319 0.870 RESID 603 (R): -3.056 0.246 -0.231 -1.752 0.875 -0.329 DATA CS_STAT_INFO N RMS: 2.653 ppm Count: 125 Average Difference: -0.590 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 132 Average Difference: -0.065 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.747 ppm Count: 126 Average Difference: -0.070 +/- 1.753 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 131 Average Difference: 0.425 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.577 ppm Count: 125 Average Difference: 0.359 +/- 1.542 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 125 Average Difference: -0.137 +/- 0.566 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 4.971 -0.156 RESID 473 (N): CA 52.204 52.204 52.381 -0.177 RESID 473 (N): CB 38.371 38.371 40.305 -1.934 RESID 474 (K): N 122.150 122.150 121.334 0.816 RESID 474 (K): HA 4.375 4.375 4.431 -0.056 RESID 474 (K): C 174.965 174.965 176.485 -1.520 RESID 474 (K): CA 55.944 55.944 55.933 0.011 RESID 474 (K): CB 32.405 32.405 33.216 -0.811 RESID 474 (K): H 8.586 8.586 8.271 0.315 RESID 475 (R): N 122.278 122.278 122.222 0.056 RESID 475 (R): HA 4.374 4.374 4.302 0.072 RESID 475 (R): C 176.695 176.695 175.568 1.127 RESID 475 (R): CA 55.944 55.944 56.078 -0.134 RESID 475 (R): CB 30.164 30.164 30.435 -0.271 RESID 475 (R): H 8.662 8.662 8.482 0.180 RESID 476 (M): N 122.046 122.046 123.326 -1.280 RESID 476 (M): HA 4.496 4.496 4.551 -0.055 RESID 476 (M): C 176.359 176.359 175.983 0.376 RESID 476 (M): CA 54.537 54.537 56.238 -1.701 RESID 476 (M): CB 32.509 32.509 33.006 -0.497 RESID 476 (M): H 8.490 8.490 8.201 0.289 RESID 477 (K): N 123.768 123.768 125.486 -1.718 RESID 477 (K): HA 4.384 4.384 4.627 -0.243 RESID 477 (K): C 176.015 176.015 174.536 1.479 RESID 477 (K): CA 55.834 55.834 56.006 -0.172 RESID 477 (K): CB 32.107 32.107 31.133 0.974 RESID 477 (K): H 8.472 8.472 8.633 -0.161 RESID 478 (V): N 122.460 122.460 117.175 5.285 RESID 478 (V): HA 4.054 4.054 4.491 -0.437 RESID 478 (V): C 176.320 176.320 174.509 1.811 RESID 478 (V): CA 61.337 61.337 59.933 1.404 RESID 478 (V): CB 32.275 32.275 34.824 -2.549 RESID 478 (V): H 8.230 8.230 7.466 0.764 RESID 479 (K): N 126.119 126.119 120.842 5.277 RESID 479 (K): HA 4.365 4.365 4.394 -0.029 RESID 479 (K): C 175.605 175.605 175.367 0.238 RESID 479 (K): CA 55.006 55.006 55.843 -0.837 RESID 479 (K): CB 32.098 32.098 33.118 -1.020 RESID 479 (K): H 8.453 8.453 8.076 0.377 RESID 480 (H): N 121.065 121.065 117.936 3.129 RESID 480 (H): HA 4.713 4.713 4.682 0.031 RESID 480 (H): C 175.937 175.937 174.740 1.197 RESID 480 (H): CA 54.537 54.537 55.120 -0.583 RESID 480 (H): CB 30.047 30.047 32.155 -2.108 RESID 480 (H): H 8.559 8.559 8.432 0.127 RESID 481 (D): HA 4.392 4.392 4.491 -0.099 RESID 481 (D): C 174.413 174.413 176.003 -1.590 RESID 481 (D): CA 52.907 52.907 54.925 -2.018 RESID 481 (D): CB 39.543 39.543 39.218 0.325 RESID 482 (D): N 118.362 118.362 119.004 -0.642 RESID 482 (D): HA 4.710 4.710 4.542 0.168 RESID 482 (D): C 175.104 175.104 175.011 0.093 RESID 482 (D): CA 53.376 53.376 54.433 -1.057 RESID 482 (D): CB 39.308 39.308 40.738 -1.430 RESID 482 (D): H 8.216 8.216 8.273 -0.057 RESID 483 (H): N 113.578 113.578 113.288 0.290 RESID 483 (H): HA 5.886 5.886 5.169 0.717 RESID 483 (H): C 175.274 175.274 172.700 2.574 RESID 483 (H): CA 55.241 55.241 55.350 -0.109 RESID 483 (H): CB 32.040 32.040 31.177 0.863 RESID 483 (H): H 7.692 7.692 7.104 0.589 RESID 484 (Y): N 116.271 116.271 114.457 1.814 RESID 484 (Y): HA 5.003 5.003 4.888 0.115 RESID 484 (Y): C 180.038 180.038 173.523 6.515 RESID 484 (Y): CA 55.241 55.241 56.365 -1.124 RESID 484 (Y): CB 39.777 39.777 40.609 -0.832 RESID 484 (Y): H 8.493 8.493 8.677 -0.184 RESID 485 (E): N 120.840 120.840 121.887 -1.047 RESID 485 (E): HA 5.301 5.301 4.915 0.386 RESID 485 (E): C 174.101 174.101 175.362 -1.261 RESID 485 (E): CA 54.772 54.772 55.514 -0.742 RESID 485 (E): CB 31.337 31.337 31.576 -0.239 RESID 485 (E): H 8.873 8.873 8.734 0.139 RESID 486 (L): N 125.807 125.807 127.590 -1.783 RESID 486 (L): HA 4.762 4.762 4.843 -0.081 RESID 486 (L): C 175.613 175.613 174.925 0.688 RESID 486 (L): CA 53.645 53.645 53.899 -0.254 RESID 486 (L): CB 45.873 45.873 44.810 1.062 RESID 486 (L): H 8.957 8.957 8.921 0.036 RESID 487 (I): N 125.332 125.332 127.978 -2.646 RESID 487 (I): HA 5.007 5.007 4.522 0.485 RESID 487 (I): C 174.543 174.543 175.355 -0.812 RESID 487 (I): CA 59.695 59.695 61.109 -1.414 RESID 487 (I): CB 37.433 37.433 38.322 -0.889 RESID 487 (I): H 8.549 8.549 8.500 0.049 RESID 488 (V): N 129.307 129.307 128.158 1.149 RESID 488 (V): HA 4.304 4.304 4.174 0.130 RESID 488 (V): C 176.678 176.678 175.438 1.240 RESID 488 (V): CA 60.868 60.868 60.544 0.324 RESID 488 (V): CB 33.681 33.681 34.334 -0.653 RESID 488 (V): H 9.456 9.456 8.583 0.873 RESID 489 (D): N 128.884 128.884 127.610 1.274 RESID 489 (D): HA 4.301 4.301 4.249 0.052 RESID 489 (D): C 176.084 176.084 177.218 -1.134 RESID 489 (D): CA 54.537 54.537 54.742 -0.205 RESID 489 (D): CB 39.074 39.074 40.547 -1.473 RESID 489 (D): H 9.144 9.144 9.106 0.038 RESID 490 (G): N 102.410 102.410 102.325 0.085 RESID 490 (G): C 175.998 175.998 173.983 2.015 RESID 490 (G): CA 44.818 44.818 45.450 -0.632 RESID 490 (G): H 8.210 8.210 8.325 -0.115 RESID 491 (R): N 122.605 122.605 120.861 1.744 RESID 491 (R): HA 4.597 4.597 4.566 0.031 RESID 491 (R): C 173.256 173.256 174.942 -1.686 RESID 491 (R): CA 53.610 53.610 54.517 -0.907 RESID 491 (R): CB 32.040 32.040 31.830 0.210 RESID 491 (R): H 7.938 7.938 7.780 0.158 RESID 492 (V): N 123.769 123.769 124.040 -0.271 RESID 492 (V): HA 4.128 4.128 3.785 0.343 RESID 492 (V): C 173.470 173.470 174.934 -1.464 RESID 492 (V): CA 62.210 62.210 62.700 -0.490 RESID 492 (V): CB 32.040 32.040 32.011 0.029 RESID 492 (V): H 8.157 8.157 8.598 -0.441 RESID 493 (Y): N 124.842 124.842 127.191 -2.349 RESID 493 (Y): HA 4.632 4.632 4.908 -0.276 RESID 493 (Y): C 174.288 174.288 175.532 -1.244 RESID 493 (Y): CA 56.308 56.308 53.790 2.518 RESID 493 (Y): CB 40.481 40.481 38.478 2.003 RESID 493 (Y): H 8.981 8.981 8.699 0.282 RESID 494 (Y): N 120.511 120.511 123.682 -3.171 RESID 494 (Y): HA 4.763 4.763 4.931 -0.168 RESID 494 (Y): C 173.811 173.811 175.841 -2.030 RESID 494 (Y): CA 56.764 56.764 58.065 -1.301 RESID 494 (Y): CB 38.722 38.722 37.881 0.841 RESID 494 (Y): H 9.235 9.235 8.722 0.513 RESID 495 (I): N 124.930 124.930 123.211 1.719 RESID 495 (I): HA 4.780 4.780 4.849 -0.069 RESID 495 (I): C 174.764 174.764 175.581 -0.817 RESID 495 (I): CA 57.714 57.714 59.247 -1.533 RESID 495 (I): CB 36.729 36.729 40.500 -3.771 RESID 495 (I): H 9.136 9.136 9.126 0.010 RESID 496 (C): N 127.535 127.535 127.325 0.210 RESID 496 (C): HA 4.745 4.745 4.705 0.040 RESID 496 (C): C 176.128 176.128 176.825 -0.697 RESID 496 (C): CA 60.574 60.574 59.115 1.458 RESID 496 (C): CB 29.227 29.227 28.036 1.191 RESID 496 (C): H 9.016 9.016 8.584 0.432 RESID 497 (I): N 129.645 129.645 125.880 3.765 RESID 497 (I): HA 4.176 4.176 4.198 -0.022 RESID 497 (I): C 177.925 177.925 176.499 1.426 RESID 497 (I): CA 63.447 63.447 64.184 -0.737 RESID 497 (I): CB 39.543 39.543 37.888 1.655 RESID 497 (I): H 8.295 8.295 8.325 -0.030 RESID 498 (V): N 123.791 123.791 120.261 3.530 RESID 498 (V): HA 3.939 3.939 3.823 0.116 RESID 498 (V): C 176.127 176.127 177.564 -1.437 RESID 498 (V): CA 64.619 64.619 65.426 -0.807 RESID 498 (V): CB 32.275 32.275 31.746 0.529 RESID 498 (V): H 8.993 8.993 8.132 0.861 RESID 499 (C): N 117.267 117.267 112.273 4.994 RESID 499 (C): HA 5.157 5.157 4.881 0.276 RESID 499 (C): C 177.106 177.106 174.912 2.194 RESID 499 (C): CA 57.820 57.820 57.764 0.056 RESID 499 (C): CB 31.571 31.571 29.349 2.223 RESID 499 (C): H 8.307 8.307 7.952 0.355 RESID 500 (K): N 117.950 117.950 118.902 -0.952 RESID 500 (K): HA 4.306 4.306 4.065 0.241 RESID 500 (K): C 175.869 175.869 175.487 0.382 RESID 500 (K): CA 57.585 57.585 57.238 0.347 RESID 500 (K): CB 28.289 28.289 29.642 -1.353 RESID 500 (K): H 8.169 8.169 8.248 -0.079 RESID 501 (R): N 121.270 121.270 119.715 1.555 RESID 501 (R): HA 4.090 4.090 4.177 -0.087 RESID 501 (R): C 175.587 175.587 175.529 0.058 RESID 501 (R): CA 58.289 58.289 55.800 2.489 RESID 501 (R): CB 29.694 29.694 31.277 -1.583 RESID 501 (R): H 8.071 8.071 7.750 0.322 RESID 502 (S): N 112.997 112.997 117.685 -4.688 RESID 502 (S): HA 5.003 5.003 4.662 0.341 RESID 502 (S): C 174.417 174.417 173.213 1.204 RESID 502 (S): CA 55.475 55.475 57.217 -1.742 RESID 502 (S): CB 65.088 65.088 64.343 0.745 RESID 502 (S): H 7.553 7.553 8.185 -0.632 RESID 503 (Y): N 121.115 121.115 122.649 -1.534 RESID 503 (Y): HA 4.996 4.996 4.580 0.416 RESID 503 (Y): C 173.707 173.707 175.686 -1.979 RESID 503 (Y): CA 57.585 57.585 57.515 0.070 RESID 503 (Y): CB 42.244 42.244 41.835 0.409 RESID 503 (Y): H 8.958 8.958 8.612 0.346 RESID 504 (V): N 119.390 119.390 120.243 -0.853 RESID 504 (V): HA 4.376 4.376 4.092 0.284 RESID 504 (V): C 176.390 176.390 175.915 0.475 RESID 504 (V): CA 62.275 62.275 63.880 -1.605 RESID 504 (V): CB 33.025 33.025 32.298 0.727 RESID 504 (V): H 9.988 9.988 8.638 1.350 RESID 505 (C): N 113.800 113.800 115.985 -2.185 RESID 505 (C): HA 4.998 4.998 4.784 0.214 RESID 505 (C): C 176.603 176.603 175.126 1.477 RESID 505 (C): CA 56.647 56.647 57.669 -1.022 RESID 505 (C): CB 38.406 38.406 31.466 6.940 RESID 505 (C): H 7.518 7.518 7.839 -0.321 RESID 506 (L): N 129.535 129.535 124.317 5.218 RESID 506 (L): HA 3.325 3.325 3.558 -0.233 RESID 506 (L): C 174.727 174.727 177.982 -3.255 RESID 506 (L): CA 56.647 56.647 58.102 -1.456 RESID 506 (L): CB 39.308 39.308 41.057 -1.749 RESID 506 (L): H 8.602 8.602 8.703 -0.101 RESID 507 (T): N 108.833 108.833 110.917 -2.084 RESID 507 (T): HA 3.820 3.820 3.879 -0.059 RESID 507 (T): C 178.905 178.905 176.994 1.911 RESID 507 (T): CA 64.150 64.150 66.213 -2.063 RESID 507 (T): CB 66.260 66.260 67.619 -1.359 RESID 507 (T): H 8.087 8.087 8.255 -0.168 RESID 508 (S): N 119.009 119.009 118.984 0.025 RESID 508 (S): HA 4.123 4.123 4.020 0.103 RESID 508 (S): C 178.467 178.467 176.144 2.323 RESID 508 (S): CA 59.461 59.461 61.215 -1.754 RESID 508 (S): CB 62.978 62.978 62.751 0.227 RESID 508 (S): H 7.230 7.230 7.407 -0.177 RESID 509 (L): N 127.365 127.365 123.591 3.774 RESID 509 (L): HA 3.216 3.216 3.418 -0.202 RESID 509 (L): C 176.740 176.740 177.797 -1.057 RESID 509 (L): CA 57.351 57.351 58.002 -0.651 RESID 509 (L): CB 39.074 39.074 41.778 -2.704 RESID 509 (L): H 7.114 7.114 7.505 -0.391 RESID 510 (R): N 119.955 119.955 118.747 1.208 RESID 510 (R): HA 3.843 3.843 3.961 -0.118 RESID 510 (R): C 178.472 178.472 178.674 -0.202 RESID 510 (R): CA 61.766 61.766 57.804 3.962 RESID 510 (R): CB 28.992 28.992 28.947 0.045 RESID 510 (R): H 8.100 8.100 8.478 -0.378 RESID 511 (R): N 120.947 120.947 118.494 2.453 RESID 511 (R): HA 4.078 4.078 3.892 0.186 RESID 511 (R): C 178.262 178.262 177.791 0.471 RESID 511 (R): CA 59.054 59.054 59.158 -0.104 RESID 511 (R): CB 29.695 29.695 30.011 -0.316 RESID 511 (R): H 7.802 7.802 8.051 -0.249 RESID 512 (H): N 116.820 116.820 117.495 -0.675 RESID 512 (H): HA 4.219 4.219 4.274 -0.055 RESID 512 (H): C 178.069 178.069 177.274 0.795 RESID 512 (H): CA 57.507 57.507 58.643 -1.136 RESID 512 (H): CB 27.390 27.390 30.087 -2.697 RESID 512 (H): H 7.809 7.809 7.826 -0.017 RESID 513 (F): N 118.415 118.415 121.286 -2.871 RESID 513 (F): HA 3.620 3.620 3.948 -0.328 RESID 513 (F): C 176.026 176.026 176.573 -0.547 RESID 513 (F): CA 61.102 61.102 61.276 -0.174 RESID 513 (F): CB 38.996 38.996 38.971 0.025 RESID 513 (F): H 8.898 8.898 8.826 0.072 RESID 514 (N): N 114.080 114.080 118.969 -4.889 RESID 514 (N): HA 4.988 4.988 4.289 0.699 RESID 514 (N): C 176.236 176.236 177.243 -1.007 RESID 514 (N): CA 55.006 55.006 55.760 -0.754 RESID 514 (N): CB 40.129 40.129 38.536 1.593 RESID 514 (N): H 8.678 8.678 7.714 0.964 RESID 515 (I): N 114.035 114.035 117.939 -3.904 RESID 515 (I): HA 2.997 2.997 3.122 -0.125 RESID 515 (I): C 176.292 176.292 175.818 0.474 RESID 515 (I): CA 63.447 63.447 63.374 0.073 RESID 515 (I): CB 37.198 37.198 37.459 -0.261 RESID 515 (I): H 7.919 7.919 7.782 0.137 RESID 516 (H): N 113.136 113.136 117.394 -4.258 RESID 516 (H): HA 4.767 4.767 4.546 0.221 RESID 516 (H): C 175.870 175.870 177.197 -1.327 RESID 516 (H): CA 54.542 54.542 58.127 -3.585 RESID 516 (H): CB 27.585 27.585 30.208 -2.623 RESID 516 (H): H 7.170 7.170 7.465 -0.295 RESID 517 (S): N 112.852 112.852 114.398 -1.546 RESID 517 (S): HA 4.359 4.359 4.298 0.061 RESID 517 (S): C 177.067 177.067 175.698 1.369 RESID 517 (S): CA 58.758 58.758 60.644 -1.886 RESID 517 (S): CB 63.447 63.447 63.936 -0.489 RESID 517 (S): H 7.886 7.886 7.761 0.125 RESID 518 (W): N 122.824 122.824 118.759 4.065 RESID 518 (W): HA 4.005 4.005 4.404 -0.399 RESID 518 (W): C 175.133 175.133 175.744 -0.611 RESID 518 (W): CA 57.820 57.820 58.461 -0.641 RESID 518 (W): CB 25.710 25.710 26.852 -1.142 RESID 518 (W): H 9.274 9.274 7.655 1.619 RESID 519 (E): N 119.673 119.673 117.453 2.220 RESID 519 (E): HA 4.042 4.042 4.218 -0.176 RESID 519 (E): C 175.353 175.353 176.601 -1.248 RESID 519 (E): CA 58.758 58.758 58.031 0.727 RESID 519 (E): CB 29.695 29.695 30.684 -0.989 RESID 519 (E): H 7.828 7.828 7.781 0.047 RESID 520 (K): N 118.358 118.358 119.319 -0.961 RESID 520 (K): HA 4.544 4.544 4.418 0.126 RESID 520 (K): C 178.036 178.036 174.876 3.160 RESID 520 (K): CA 53.845 53.845 55.025 -1.180 RESID 520 (K): CB 34.385 34.385 33.746 0.639 RESID 520 (K): H 9.085 9.085 8.167 0.918 RESID 521 (K): N 118.859 118.859 122.690 -3.831 RESID 521 (K): HA 4.658 4.658 4.523 0.135 RESID 521 (K): C 175.168 175.168 175.944 -0.776 RESID 521 (K): CA 54.537 54.537 55.463 -0.926 RESID 521 (K): CB 35.323 35.323 34.168 1.155 RESID 521 (K): H 8.238 8.238 8.245 -0.007 RESID 522 (Y): N 117.305 117.305 120.876 -3.571 RESID 522 (Y): HA 5.028 5.028 4.907 0.121 RESID 522 (Y): C 175.016 175.016 173.833 1.183 RESID 522 (Y): CA 54.537 54.537 55.263 -0.726 RESID 522 (Y): CB 37.198 37.198 38.610 -1.412 RESID 522 (Y): H 7.788 7.788 8.598 -0.810 RESID 523 (P): HA 5.026 5.026 4.812 0.214 RESID 523 (P): CA 61.806 61.806 62.642 -0.837 RESID 523 (P): CB 31.839 31.839 32.112 -0.273 RESID 524 (C): N 126.569 126.569 124.125 2.444 RESID 524 (C): HA 4.739 4.739 4.664 0.075 RESID 524 (C): C 176.841 176.841 176.196 0.645 RESID 524 (C): CA 60.290 60.290 57.821 2.469 RESID 524 (C): CB 29.344 29.344 29.370 -0.026 RESID 524 (C): H 9.210 9.210 8.673 0.537 RESID 525 (R): N 130.294 130.294 125.750 4.544 RESID 525 (R): HA 4.285 4.285 4.123 0.162 RESID 525 (R): C 176.390 176.390 177.223 -0.833 RESID 525 (R): CA 58.043 58.043 58.156 -0.112 RESID 525 (R): CB 27.576 27.576 30.036 -2.460 RESID 525 (R): H 9.724 9.724 9.460 0.264 RESID 526 (Y): N 122.622 122.622 118.378 4.244 RESID 526 (Y): HA 4.517 4.517 4.350 0.167 RESID 526 (Y): C 176.659 176.659 175.796 0.863 RESID 526 (Y): CA 58.054 58.054 58.273 -0.219 RESID 526 (Y): CB 37.628 37.628 38.205 -0.577 RESID 526 (Y): H 10.439 10.439 8.149 2.290 RESID 527 (C): N 122.873 122.873 115.695 7.178 RESID 527 (C): HA 5.153 5.153 4.949 0.204 RESID 527 (C): C 175.243 175.243 174.118 1.125 RESID 527 (C): CA 58.148 58.148 56.156 1.992 RESID 527 (C): CB 30.164 30.164 31.600 -1.436 RESID 527 (C): H 8.462 8.462 7.626 0.836 RESID 528 (E): N 115.906 115.906 118.417 -2.511 RESID 528 (E): HA 4.453 4.453 4.155 0.298 RESID 528 (E): C 173.484 173.484 176.324 -2.840 RESID 528 (E): CA 57.390 57.390 56.444 0.946 RESID 528 (E): CB 29.608 29.608 29.040 0.568 RESID 528 (E): H 8.704 8.704 8.560 0.144 RESID 529 (K): N 125.068 125.068 121.687 3.381 RESID 529 (K): HA 4.041 4.041 4.220 -0.179 RESID 529 (K): C 176.881 176.881 174.653 2.228 RESID 529 (K): CA 57.585 57.585 56.788 0.797 RESID 529 (K): CB 33.212 33.212 33.255 -0.043 RESID 529 (K): H 8.696 8.696 7.512 1.184 RESID 530 (V): N 119.525 119.525 123.797 -4.272 RESID 530 (V): HA 4.541 4.541 4.388 0.152 RESID 530 (V): C 175.118 175.118 175.463 -0.345 RESID 530 (V): CA 60.633 60.633 61.559 -0.926 RESID 530 (V): CB 34.150 34.150 34.019 0.131 RESID 530 (V): H 8.054 8.054 8.206 -0.152 RESID 531 (F): N 122.568 122.568 125.788 -3.220 RESID 531 (F): C 174.185 174.185 174.672 -0.487 RESID 531 (F): CA 55.586 55.586 55.241 0.345 RESID 531 (F): CB 41.184 41.184 40.815 0.369 RESID 531 (F): H 8.167 8.167 8.625 -0.458 RESID 532 (P): HA 4.359 4.359 4.124 0.235 RESID 532 (P): CA 62.216 62.216 63.014 -0.798 RESID 532 (P): CB 29.930 29.930 31.817 -1.887 RESID 533 (L): N 122.335 122.335 117.637 4.698 RESID 533 (L): HA 4.086 4.086 4.247 -0.161 RESID 533 (L): C 175.091 175.091 176.632 -1.541 RESID 533 (L): CA 55.006 55.006 53.177 1.829 RESID 533 (L): CB 43.529 43.529 44.431 -0.902 RESID 533 (L): H 6.587 6.587 7.467 -0.880 RESID 534 (A): N 126.722 126.722 125.132 1.590 RESID 534 (A): HA 2.993 2.993 3.267 -0.274 RESID 534 (A): C 175.439 175.439 178.888 -3.449 RESID 534 (A): CA 54.537 54.537 54.640 -0.103 RESID 534 (A): CB 18.452 18.452 17.483 0.969 RESID 534 (A): H 7.698 7.698 8.054 -0.356 RESID 535 (E): N 119.354 119.354 118.020 1.334 RESID 535 (E): HA 4.675 4.675 3.957 0.718 RESID 535 (E): C 180.126 180.126 177.740 2.386 RESID 535 (E): CA 58.526 58.526 58.879 -0.353 RESID 535 (E): H 9.535 9.535 8.713 0.822 RESID 536 (Y): N 114.592 114.592 119.136 -4.544 RESID 536 (Y): HA 4.368 4.368 4.060 0.308 RESID 536 (Y): C 178.004 178.004 177.754 0.250 RESID 536 (Y): CA 56.179 56.179 58.525 -2.346 RESID 536 (Y): CB 35.556 35.556 36.881 -1.325 RESID 536 (Y): H 6.552 6.552 8.159 -1.607 RESID 537 (R): N 119.820 119.820 119.166 0.654 RESID 537 (R): HA 3.209 3.209 3.700 -0.491 RESID 537 (R): C 179.469 179.469 178.363 1.106 RESID 537 (R): CA 59.131 59.131 59.788 -0.657 RESID 537 (R): CB 27.179 27.179 29.893 -2.714 RESID 537 (R): H 7.016 7.016 7.322 -0.306 RESID 538 (T): N 120.080 120.080 116.826 3.254 RESID 538 (T): HA 3.939 3.939 4.092 -0.153 RESID 538 (T): C 177.538 177.538 176.811 0.727 RESID 538 (T): CA 66.026 66.026 66.674 -0.648 RESID 538 (T): CB 66.964 66.964 68.374 -1.411 RESID 538 (T): H 8.410 8.410 7.984 0.426 RESID 539 (K): N 117.252 117.252 120.019 -2.767 RESID 539 (K): HA 4.054 4.054 4.047 0.007 RESID 539 (K): C 176.139 176.139 179.214 -3.075 RESID 539 (K): CA 57.116 57.116 58.985 -1.869 RESID 539 (K): CB 31.859 31.859 31.685 0.174 RESID 539 (K): H 8.012 8.012 8.413 -0.401 RESID 540 (H): N 118.983 118.983 119.811 -0.828 RESID 540 (H): HA 4.548 4.548 4.285 0.263 RESID 540 (H): C 179.568 179.568 177.552 2.016 RESID 540 (H): CA 58.758 58.758 59.794 -1.036 RESID 540 (H): CB 28.260 28.260 29.977 -1.717 RESID 540 (H): H 7.536 7.536 8.070 -0.534 RESID 541 (E): N 122.073 122.073 119.973 2.100 RESID 541 (E): HA 4.215 4.215 4.402 -0.187 RESID 541 (E): C 177.829 177.829 179.130 -1.301 RESID 541 (E): CA 61.181 61.181 59.462 1.719 RESID 541 (E): CB 29.712 29.712 29.822 -0.110 RESID 541 (E): H 9.540 9.540 8.566 0.975 RESID 542 (I): N 121.307 121.307 121.323 -0.016 RESID 542 (I): HA 4.335 4.335 3.644 0.691 RESID 542 (I): C 179.666 179.666 177.240 2.426 RESID 542 (I): CA 61.806 61.806 66.285 -4.479 RESID 542 (I): CB 36.729 36.729 37.962 -1.233 RESID 542 (I): H 8.275 8.275 8.614 -0.339 RESID 543 (H): N 118.514 118.514 119.353 -0.839 RESID 543 (H): HA 4.257 4.257 4.175 0.082 RESID 543 (H): C 178.283 178.283 177.474 0.809 RESID 543 (H): CA 58.758 58.758 59.362 -0.604 RESID 543 (H): CB 26.882 26.882 29.554 -2.672 RESID 543 (H): H 7.744 7.744 7.750 -0.006 RESID 544 (H): N 115.805 115.805 115.818 -0.013 RESID 544 (H): HA 4.317 4.317 4.362 -0.045 RESID 544 (H): C 178.058 178.058 176.442 1.616 RESID 544 (H): CA 58.054 58.054 58.415 -0.361 RESID 544 (H): CB 36.882 36.882 29.988 6.894 RESID 544 (H): H 7.537 7.537 7.947 -0.410 RESID 545 (T): N 109.469 109.469 111.635 -2.166 RESID 545 (T): HA 4.184 4.184 4.215 -0.031 RESID 545 (T): C 177.277 177.277 175.781 1.496 RESID 545 (T): CA 62.509 62.509 63.615 -1.107 RESID 545 (T): CB 68.839 68.839 70.589 -1.750 RESID 545 (T): H 7.991 7.991 7.492 0.499 RESID 546 (G): N 113.407 113.407 109.740 3.667 RESID 546 (G): C 177.501 177.501 173.620 3.881 RESID 546 (G): CA 44.935 44.935 44.929 0.006 RESID 546 (G): H 8.530 8.530 8.322 0.208 RESID 547 (E): N 123.901 123.901 121.033 2.868 RESID 547 (E): HA 3.913 3.913 4.169 -0.256 RESID 547 (E): C 173.687 173.687 176.035 -2.348 RESID 547 (E): CA 56.413 56.413 56.721 -0.308 RESID 547 (E): CB 29.123 29.123 30.255 -1.132 RESID 547 (E): H 7.301 7.301 7.729 -0.428 RESID 548 (R): N 128.505 128.505 127.760 0.745 RESID 548 (R): HA 4.444 4.444 4.594 -0.150 RESID 548 (R): C 175.180 175.180 176.005 -0.825 RESID 548 (R): CA 55.059 55.059 54.897 0.162 RESID 548 (R): CB 29.227 29.227 28.249 0.978 RESID 548 (R): H 8.752 8.752 8.570 0.182 RESID 549 (R): N 121.815 121.815 119.422 2.393 RESID 549 (R): HA 4.205 4.205 4.278 -0.073 RESID 549 (R): C 175.850 175.850 176.798 -0.948 RESID 549 (R): CA 57.350 57.350 58.577 -1.226 RESID 549 (R): CB 32.980 32.980 31.081 1.899 RESID 549 (R): H 9.440 9.440 7.942 1.498 RESID 550 (Y): N 116.087 116.087 119.723 -3.636 RESID 550 (Y): C 176.129 176.129 174.946 1.183 RESID 550 (Y): CA 58.169 58.169 57.880 0.289 RESID 550 (Y): CB 38.994 38.994 36.939 2.055 RESID 550 (Y): H 8.287 8.287 8.208 0.079 RESID 551 (Q): N 125.096 125.096 124.762 0.334 RESID 551 (Q): HA 5.275 5.275 5.012 0.263 RESID 551 (Q): C 175.080 175.080 174.861 0.219 RESID 551 (Q): CA 53.610 53.610 54.727 -1.117 RESID 551 (Q): CB 31.152 31.152 31.770 -0.618 RESID 551 (Q): H 9.656 9.656 9.214 0.442 RESID 552 (C): N 128.697 128.697 125.720 2.977 RESID 552 (C): HA 4.584 4.584 4.882 -0.298 RESID 552 (C): C 175.231 175.231 175.492 -0.261 RESID 552 (C): CA 59.461 59.461 59.874 -0.413 RESID 552 (C): CB 29.695 29.695 28.422 1.273 RESID 552 (C): H 9.427 9.427 9.251 0.176 RESID 553 (L): N 130.168 130.168 125.388 4.780 RESID 553 (L): HA 4.396 4.396 4.510 -0.114 RESID 553 (L): C 177.402 177.402 177.991 -0.589 RESID 553 (L): CA 55.710 55.710 56.240 -0.530 RESID 553 (L): CB 40.246 40.246 42.266 -2.020 RESID 553 (L): H 8.632 8.632 9.052 -0.420 RESID 554 (A): N 125.048 125.048 122.885 2.163 RESID 554 (A): HA 4.295 4.295 4.016 0.279 RESID 554 (A): C 177.657 177.657 178.400 -0.743 RESID 554 (A): CA 53.610 53.610 54.385 -0.775 RESID 554 (A): CB 16.577 16.577 18.791 -2.215 RESID 554 (A): H 8.847 8.847 8.309 0.538 RESID 555 (C): N 113.388 113.388 112.657 0.731 RESID 555 (C): HA 5.299 5.299 5.008 0.291 RESID 555 (C): C 178.854 178.854 175.901 2.953 RESID 555 (C): CA 57.820 57.820 57.271 0.549 RESID 555 (C): CB 31.665 31.665 29.385 2.280 RESID 555 (C): H 8.146 8.146 7.861 0.285 RESID 556 (G): N 114.264 114.264 110.113 4.151 RESID 556 (G): C 176.084 176.084 174.907 1.177 RESID 556 (G): CA 45.639 45.639 45.536 0.103 RESID 556 (G): H 8.104 8.104 8.479 -0.375 RESID 557 (K): N 123.318 123.318 121.807 1.511 RESID 557 (K): HA 4.110 4.110 4.155 -0.045 RESID 557 (K): C 174.300 174.300 175.867 -1.567 RESID 557 (K): CA 57.585 57.585 56.687 0.898 RESID 557 (K): CB 33.447 33.447 33.201 0.246 RESID 557 (K): H 8.043 8.043 7.440 0.603 RESID 558 (S): N 115.947 115.947 117.169 -1.222 RESID 558 (S): HA 5.661 5.661 4.969 0.692 RESID 558 (S): C 174.321 174.321 173.225 1.096 RESID 558 (S): CA 56.179 56.179 57.179 -1.000 RESID 558 (S): CB 65.088 65.088 65.132 -0.044 RESID 558 (S): H 7.864 7.864 8.155 -0.291 RESID 559 (F): N 117.815 117.815 120.779 -2.964 RESID 559 (F): HA 4.781 4.781 4.843 -0.062 RESID 559 (F): C 173.632 173.632 175.573 -1.941 RESID 559 (F): CA 56.687 56.687 57.057 -0.370 RESID 559 (F): CB 44.232 44.232 42.200 2.032 RESID 559 (F): H 9.488 9.488 9.030 0.458 RESID 560 (I): N 118.092 118.092 119.048 -0.956 RESID 560 (I): HA 4.470 4.470 4.275 0.195 RESID 560 (I): C 175.986 175.986 174.515 1.471 RESID 560 (I): CA 62.040 62.040 62.598 -0.558 RESID 560 (I): CB 39.308 39.308 38.465 0.842 RESID 560 (I): H 9.306 9.306 8.587 0.719 RESID 561 (N): N 114.751 114.751 112.556 2.195 RESID 561 (N): HA 4.683 4.683 4.364 0.319 RESID 561 (N): C 175.350 175.350 174.060 1.290 RESID 561 (N): CA 50.797 50.797 51.288 -0.491 RESID 561 (N): CB 39.777 39.777 39.529 0.249 RESID 561 (N): H 7.387 7.387 7.367 0.020 RESID 562 (Y): N 118.833 118.833 120.447 -1.614 RESID 562 (Y): C 172.730 172.730 176.985 -4.255 RESID 562 (Y): CA 59.907 59.907 62.350 -2.443 RESID 562 (Y): CB 38.480 38.480 38.379 0.101 RESID 562 (Y): H 8.243 8.243 8.358 -0.115 RESID 563 (Q): N 119.525 119.525 117.869 1.656 RESID 563 (Q): HA 3.720 3.720 4.015 -0.295 RESID 563 (Q): C 176.326 176.326 178.498 -2.172 RESID 563 (Q): CA 61.102 61.102 59.797 1.305 RESID 563 (Q): CB 25.450 25.450 27.930 -2.480 RESID 563 (Q): H 8.524 8.524 8.388 0.136 RESID 564 (F): N 118.625 118.625 119.330 -0.705 RESID 564 (F): HA 4.427 4.427 4.220 0.207 RESID 564 (F): C 179.429 179.429 177.611 1.818 RESID 564 (F): CA 59.461 59.461 58.743 0.718 RESID 564 (F): CB 38.488 38.488 38.430 0.058 RESID 564 (F): H 8.904 8.904 8.828 0.076 RESID 565 (M): N 120.996 120.996 118.788 2.208 RESID 565 (M): HA 3.720 3.720 3.230 0.490 RESID 565 (M): C 178.642 178.642 177.613 1.029 RESID 565 (M): CA 58.037 58.037 58.285 -0.249 RESID 565 (M): H 7.153 7.153 8.076 -0.923 RESID 566 (S): N 115.706 115.706 115.460 0.246 RESID 566 (S): HA 3.720 3.720 3.748 -0.028 RESID 566 (S): C 176.710 176.710 176.340 0.370 RESID 566 (S): CA 60.633 60.633 61.378 -0.745 RESID 566 (S): CB 62.040 62.040 62.377 -0.337 RESID 566 (S): H 8.918 8.918 8.161 0.757 RESID 567 (S): N 114.335 114.335 117.236 -2.901 RESID 567 (S): HA 4.212 4.212 4.013 0.199 RESID 567 (S): C 176.849 176.849 176.681 0.168 RESID 567 (S): CA 60.868 60.868 61.276 -0.409 RESID 567 (S): CB 61.806 61.806 63.072 -1.266 RESID 567 (S): H 7.933 7.933 7.761 0.172 RESID 568 (H): N 120.659 120.659 122.572 -1.913 RESID 568 (H): HA 4.327 4.327 4.273 0.054 RESID 568 (H): C 177.652 177.652 177.466 0.186 RESID 568 (H): CA 58.992 58.992 59.228 -0.236 RESID 568 (H): CB 27.234 27.234 29.259 -2.025 RESID 568 (H): H 7.594 7.594 8.077 -0.483 RESID 569 (I): N 120.858 120.858 120.005 0.853 RESID 569 (I): HA 3.562 3.562 3.533 0.029 RESID 569 (I): C 175.925 175.925 178.417 -2.492 RESID 569 (I): CA 66.729 66.729 65.241 1.488 RESID 569 (I): CB 37.198 37.198 37.828 -0.630 RESID 569 (I): H 8.640 8.640 8.272 0.368 RESID 570 (K): N 118.876 118.876 119.501 -0.625 RESID 570 (K): HA 4.329 4.329 4.153 0.176 RESID 570 (K): C 178.927 178.927 179.225 -0.298 RESID 570 (K): CA 59.461 59.461 59.508 -0.047 RESID 570 (K): CB 32.743 32.743 32.638 0.105 RESID 570 (K): H 8.463 8.463 8.302 0.161 RESID 571 (S): N 112.612 112.612 114.463 -1.851 RESID 571 (S): HA 4.323 4.323 4.245 0.078 RESID 571 (S): C 179.258 179.258 175.716 3.542 RESID 571 (S): CA 59.930 59.930 61.217 -1.287 RESID 571 (S): CB 62.978 62.978 63.584 -0.606 RESID 571 (S): H 7.997 7.997 7.986 0.011 RESID 572 (V): N 120.208 120.208 121.437 -1.229 RESID 572 (V): HA 3.789 3.789 3.829 -0.040 RESID 572 (V): C 176.245 176.245 177.000 -0.755 RESID 572 (V): CA 63.916 63.916 64.454 -0.538 RESID 572 (V): CB 31.337 31.337 31.984 -0.647 RESID 572 (V): H 8.615 8.615 8.185 0.430 RESID 573 (H): N 113.735 113.735 116.309 -2.574 RESID 573 (H): HA 5.102 5.102 4.701 0.401 RESID 573 (H): C 177.042 177.042 175.280 1.762 RESID 573 (H): CA 53.376 53.376 55.568 -2.192 RESID 573 (H): CB 28.210 28.210 30.723 -2.513 RESID 573 (H): H 7.067 7.067 7.528 -0.461 RESID 574 (S): N 112.537 112.537 112.564 -0.027 RESID 574 (S): HA 4.421 4.421 4.241 0.180 RESID 574 (S): C 174.525 174.525 174.025 0.500 RESID 574 (S): CA 58.054 58.054 59.510 -1.456 RESID 574 (S): CB 61.102 61.102 61.083 0.019 RESID 574 (S): H 7.325 7.325 7.995 -0.670 RESID 575 (Q): N 117.032 117.032 118.107 -1.075 RESID 575 (Q): HA 4.659 4.659 4.510 0.149 RESID 575 (Q): C 173.993 173.993 173.550 0.443 RESID 575 (Q): CA 53.376 53.376 54.004 -0.628 RESID 575 (Q): CB 32.743 32.743 33.308 -0.565 RESID 575 (Q): H 7.480 7.480 7.125 0.355 RESID 576 (D): N 118.953 118.953 121.071 -2.118 RESID 576 (D): HA 4.992 4.992 4.972 0.020 RESID 576 (D): C 173.387 173.387 176.160 -2.773 RESID 576 (D): CA 50.094 50.094 50.225 -0.131 RESID 576 (D): CB 41.301 41.301 41.681 -0.380 RESID 576 (D): H 8.173 8.173 8.657 -0.484 RESID 577 (P): HA 4.629 4.629 4.398 0.231 RESID 577 (P): CA 63.212 63.212 64.756 -1.544 RESID 577 (P): CB 31.806 31.806 32.015 -0.209 RESID 578 (S): N 114.986 114.986 112.070 2.916 RESID 578 (S): HA 4.820 4.820 4.564 0.256 RESID 578 (S): C 176.301 176.301 175.442 0.859 RESID 578 (S): CA 58.054 58.054 58.198 -0.144 RESID 578 (S): CB 63.447 63.447 63.384 0.063 RESID 578 (S): H 8.387 8.387 8.422 -0.035 RESID 579 (G): N 111.279 111.279 110.084 1.195 RESID 579 (G): C 175.262 175.262 173.645 1.617 RESID 579 (G): CA 44.935 44.935 44.571 0.365 RESID 579 (G): H 8.554 8.554 7.607 0.947 RESID 580 (D): N 121.402 121.402 118.937 2.465 RESID 580 (D): HA 4.700 4.700 4.742 -0.042 RESID 580 (D): C 174.329 174.329 176.411 -2.082 RESID 580 (D): CA 53.845 53.845 53.943 -0.098 RESID 580 (D): CB 40.012 40.012 40.198 -0.186 RESID 580 (D): H 8.386 8.386 8.581 -0.195 RESID 581 (S): N 115.668 115.668 115.604 0.064 RESID 581 (S): HA 4.421 4.421 4.487 -0.066 RESID 581 (S): C 176.108 176.108 173.544 2.564 RESID 581 (S): CA 58.054 58.054 58.389 -0.335 RESID 581 (S): CB 63.212 63.212 63.749 -0.537 RESID 581 (S): H 8.015 8.015 8.330 -0.315 RESID 582 (K): N 120.544 120.544 119.821 0.723 RESID 582 (K): HA 4.329 4.329 3.968 0.361 RESID 582 (K): C 174.302 174.302 175.145 -0.843 RESID 582 (K): CA 55.944 55.944 56.741 -0.797 RESID 582 (K): CB 30.868 30.868 30.818 0.050 RESID 582 (K): H 8.453 8.453 8.205 0.248 RESID 583 (L): N 119.514 119.514 118.515 0.999 RESID 583 (L): HA 4.458 4.458 4.564 -0.106 RESID 583 (L): C 176.924 176.924 176.048 0.876 RESID 583 (L): CA 54.303 54.303 54.920 -0.617 RESID 583 (L): CB 43.060 43.060 44.004 -0.944 RESID 583 (L): H 8.391 8.391 8.390 0.001 RESID 584 (Y): N 115.291 115.291 115.025 0.266 RESID 584 (Y): HA 5.714 5.714 5.571 0.143 RESID 584 (Y): C 175.675 175.675 173.454 2.221 RESID 584 (Y): CA 54.303 54.303 55.587 -1.284 RESID 584 (Y): CB 42.420 42.420 41.928 0.492 RESID 584 (Y): H 7.625 7.625 7.359 0.266 RESID 585 (R): N 120.321 120.321 122.372 -2.051 RESID 585 (R): HA 4.407 4.407 4.547 -0.140 RESID 585 (R): C 172.342 172.342 173.684 -1.342 RESID 585 (R): CA 53.376 53.376 55.043 -1.667 RESID 585 (R): CB 33.916 33.916 34.809 -0.893 RESID 585 (R): H 9.141 9.141 9.046 0.095 RESID 586 (L): N 129.013 129.013 129.096 -0.083 RESID 586 (L): HA 4.768 4.768 4.865 -0.097 RESID 586 (L): C 173.449 173.449 175.240 -1.791 RESID 586 (L): CA 52.438 52.438 53.447 -1.009 RESID 586 (L): CB 41.653 41.653 43.020 -1.367 RESID 586 (L): H 8.581 8.581 8.604 -0.023 RESID 587 (H): N 127.447 127.447 126.635 0.812 RESID 587 (H): HA 4.650 4.650 4.890 -0.240 RESID 587 (H): C 175.512 175.512 173.510 2.002 RESID 587 (H): CA 55.544 55.544 55.053 0.491 RESID 587 (H): CB 29.930 29.930 30.278 -0.348 RESID 587 (H): H 9.132 9.132 8.622 0.510 RESID 588 (P): HA 4.441 4.441 4.247 0.194 RESID 588 (P): CA 62.509 62.509 63.834 -1.325 RESID 588 (P): CB 31.688 31.688 32.203 -0.515 RESID 589 (C): N 124.057 124.057 122.783 1.274 RESID 589 (C): HA 4.275 4.275 4.543 -0.268 RESID 589 (C): C 174.401 174.401 175.363 -0.962 RESID 589 (C): CA 58.289 58.289 57.780 0.509 RESID 589 (C): CB 26.413 26.413 28.645 -2.232 RESID 589 (C): H 9.475 9.475 8.360 1.115 RESID 590 (R): N 130.942 130.942 127.366 3.576 RESID 590 (R): HA 4.689 4.689 4.502 0.187 RESID 590 (R): C 175.091 175.091 177.105 -2.014 RESID 590 (R): CA 55.241 55.241 56.635 -1.394 RESID 590 (R): CB 30.633 30.633 30.616 0.017 RESID 590 (R): H 7.227 7.227 8.839 -1.612 RESID 591 (S): N 117.243 117.243 115.920 1.323 RESID 591 (S): HA 4.342 4.342 4.317 0.025 RESID 591 (S): C 178.367 178.367 173.942 4.425 RESID 591 (S): CA 59.695 59.695 61.914 -2.219 RESID 591 (S): CB 61.923 61.923 63.841 -1.918 RESID 591 (S): H 9.571 9.571 8.746 0.825 RESID 592 (L): N 121.308 121.308 115.783 5.525 RESID 592 (L): HA 4.778 4.778 4.753 0.025 RESID 592 (L): C 173.260 173.260 175.211 -1.951 RESID 592 (L): CA 52.846 52.846 53.429 -0.583 RESID 592 (L): CB 45.404 45.404 43.846 1.558 RESID 592 (L): H 7.369 7.369 7.318 0.051 RESID 593 (Q): N 122.109 122.109 120.468 1.641 RESID 593 (Q): HA 4.564 4.564 4.512 0.052 RESID 593 (Q): C 175.827 175.827 175.023 0.804 RESID 593 (Q): CA 54.303 54.303 55.656 -1.353 RESID 593 (Q): CB 26.882 26.882 28.127 -1.244 RESID 593 (Q): H 8.599 8.599 8.404 0.195 RESID 594 (I): N 118.085 118.085 119.572 -1.487 RESID 594 (I): HA 4.755 4.755 4.561 0.194 RESID 594 (I): C 175.093 175.093 174.504 0.589 RESID 594 (I): CA 58.831 58.831 59.334 -0.502 RESID 594 (I): CB 42.591 42.591 41.042 1.549 RESID 594 (I): H 7.635 7.635 7.962 -0.327 RESID 595 (R): N 123.800 123.800 121.416 2.384 RESID 595 (R): HA 4.038 4.038 4.277 -0.239 RESID 595 (R): C 175.440 175.440 175.707 -0.267 RESID 595 (R): CA 56.386 56.386 55.771 0.615 RESID 595 (R): CB 30.516 30.516 30.514 0.002 RESID 595 (R): H 9.075 9.075 8.198 0.877 RESID 596 (Q): N 124.290 124.290 122.767 1.523 RESID 596 (Q): HA 4.420 4.420 4.300 0.120 RESID 596 (Q): C 174.630 174.630 174.841 -0.211 RESID 596 (Q): CA 52.907 52.907 54.374 -1.468 RESID 596 (Q): CB 30.164 30.164 28.634 1.530 RESID 596 (Q): H 8.495 8.495 8.370 0.125 RESID 597 (Y): N 121.829 121.829 122.133 -0.304 RESID 597 (Y): HA 4.767 4.767 4.178 0.589 RESID 597 (Y): C 175.453 175.453 176.807 -1.354 RESID 597 (Y): CA 57.467 57.467 58.044 -0.577 RESID 597 (Y): CB 38.839 38.839 38.497 0.342 RESID 597 (Y): H 7.966 7.966 8.017 -0.051 RESID 598 (A): N 129.272 129.272 124.016 5.256 RESID 598 (A): HA 4.191 4.191 4.099 0.092 RESID 598 (A): C 177.425 177.425 176.841 0.584 RESID 598 (A): CA 54.040 54.040 54.197 -0.157 RESID 598 (A): CB 17.749 17.749 18.468 -0.719 RESID 598 (A): H 9.540 9.540 8.791 0.749 RESID 599 (Y): N 115.845 115.845 111.560 4.285 RESID 599 (Y): HA 4.560 4.560 4.480 0.080 RESID 599 (Y): C 173.276 173.276 176.736 -3.460 RESID 599 (Y): CA 58.172 58.172 58.706 -0.534 RESID 599 (Y): CB 36.432 36.432 37.882 -1.450 RESID 599 (Y): H 8.496 8.496 7.624 0.872 RESID 600 (L): N 120.764 120.764 121.089 -0.325 RESID 600 (L): HA 4.260 4.260 4.415 -0.155 RESID 600 (L): C 176.164 176.164 178.661 -2.497 RESID 600 (L): CA 54.303 54.303 55.005 -0.702 RESID 600 (L): CB 41.419 41.419 40.739 0.680 RESID 600 (L): H 7.299 7.299 7.496 -0.197 RESID 601 (S): N 114.419 114.419 112.239 2.180 RESID 601 (S): HA 4.418 4.418 4.310 0.108 RESID 601 (S): C 177.754 177.754 174.300 3.454 RESID 601 (S): CA 58.054 58.054 59.109 -1.055 RESID 601 (S): CB 63.212 63.212 63.430 -0.218 RESID 601 (S): H 7.896 7.896 7.480 0.416 RESID 602 (D): N 122.293 122.293 121.619 0.674 RESID 602 (D): HA 4.651 4.651 4.628 0.023 RESID 602 (D): C 174.087 174.087 176.525 -2.438 RESID 602 (D): CA 53.845 53.845 54.543 -0.698 RESID 602 (D): CB 40.481 40.481 41.803 -1.322 RESID 602 (D): H 8.257 8.257 7.328 0.929 RESID 603 (R): N 121.398 121.398 121.634 -0.236 RESID 603 (R): HA 4.454 4.454 4.334 0.120 RESID 603 (R): C 176.111 176.111 177.355 -1.244 RESID 603 (R): CA 55.241 55.241 56.621 -1.380 RESID 603 (R): CB 30.164 30.164 30.747 -0.583 RESID 603 (R): H 8.234 8.234 8.438 -0.204 N HA C CA CB H RESID 474 (K): 0.816 -0.056 -1.520 0.011 -0.811 0.315 RESID 475 (R): 0.056 0.072 1.127 -0.134 -0.271 0.180 RESID 476 (M): -1.280 -0.055 0.376 -1.701 -0.497 0.289 RESID 477 (K): -1.718 -0.243 1.479 -0.172 0.974 -0.161 RESID 478 (V): 5.285 -0.437 1.811 1.404 -2.549 0.764 RESID 479 (K): 5.277 -0.029 0.238 -0.837 -1.020 0.377 RESID 480 (H): 3.129 0.031 1.197 -0.583 -2.108 0.127 RESID 481 (D): ----- -0.099 -1.590 -2.018 0.325 ----- RESID 482 (D): -0.642 0.168 0.093 -1.057 -1.430 -0.057 RESID 483 (H): 0.290 0.717 2.574 -0.109 0.863 0.589 RESID 484 (Y): 1.814 0.115 6.515 -1.124 -0.832 -0.184 RESID 485 (E): -1.047 0.386 -1.261 -0.742 -0.239 0.139 RESID 486 (L): -1.783 -0.081 0.688 -0.254 1.062 0.036 RESID 487 (I): -2.646 0.485 -0.812 -1.414 -0.889 0.049 RESID 488 (V): 1.149 0.130 1.240 0.324 -0.653 0.873 RESID 489 (D): 1.274 0.052 -1.134 -0.205 -1.473 0.038 RESID 490 (G): 0.085 ----- 2.015 -0.632 ----- -0.115 RESID 491 (R): 1.744 0.031 -1.686 -0.907 0.210 0.158 RESID 492 (V): -0.271 0.343 -1.464 -0.490 0.029 -0.441 RESID 493 (Y): -2.349 -0.276 -1.244 2.518 2.003 0.282 RESID 494 (Y): -3.171 -0.168 -2.030 -1.301 0.841 0.513 RESID 495 (I): 1.719 -0.069 -0.817 -1.533 -3.771 0.010 RESID 496 (C): 0.210 0.040 -0.697 1.458 1.191 0.432 RESID 497 (I): 3.765 -0.022 1.426 -0.737 1.655 -0.030 RESID 498 (V): 3.530 0.116 -1.437 -0.807 0.529 0.861 RESID 499 (C): 4.994 0.276 2.194 0.056 2.223 0.355 RESID 500 (K): -0.952 0.241 0.382 0.347 -1.353 -0.079 RESID 501 (R): 1.555 -0.087 0.058 2.489 -1.583 0.322 RESID 502 (S): -4.688 0.341 1.204 -1.742 0.745 -0.632 RESID 503 (Y): -1.534 0.416 -1.979 0.070 0.409 0.346 RESID 504 (V): -0.853 0.284 0.475 -1.605 0.727 1.350 RESID 505 (C): -2.185 0.214 1.477 -1.022 6.940 -0.321 RESID 506 (L): 5.218 -0.233 -3.255 -1.456 -1.749 -0.101 RESID 507 (T): -2.084 -0.059 1.911 -2.063 -1.359 -0.168 RESID 508 (S): 0.025 0.103 2.323 -1.754 0.227 -0.177 RESID 509 (L): 3.774 -0.202 -1.057 -0.651 -2.704 -0.391 RESID 510 (R): 1.208 -0.118 -0.202 3.962 0.045 -0.378 RESID 511 (R): 2.453 0.186 0.471 -0.104 -0.316 -0.249 RESID 512 (H): -0.675 -0.055 0.795 -1.136 -2.697 -0.017 RESID 513 (F): -2.871 -0.328 -0.547 -0.174 0.025 0.072 RESID 514 (N): -4.889 0.699 -1.007 -0.754 1.593 0.964 RESID 515 (I): -3.904 -0.125 0.474 0.073 -0.261 0.137 RESID 516 (H): -4.258 0.221 -1.327 -3.585 -2.623 -0.295 RESID 517 (S): -1.546 0.061 1.369 -1.886 -0.489 0.125 RESID 518 (W): 4.065 -0.399 -0.611 -0.641 -1.142 1.619 RESID 519 (E): 2.220 -0.176 -1.248 0.727 -0.989 0.047 RESID 520 (K): -0.961 0.126 3.160 -1.180 0.639 0.918 RESID 521 (K): -3.831 0.135 -0.776 -0.926 1.155 -0.007 RESID 522 (Y): -3.571 0.121 1.183 -0.726 -1.412 -0.810 RESID 523 (P): ----- 0.214 ----- -0.837 -0.273 ----- RESID 524 (C): 2.444 0.075 0.645 2.469 -0.026 0.537 RESID 525 (R): 4.544 0.162 -0.833 -0.112 -2.460 0.264 RESID 526 (Y): 4.244 0.167 0.863 -0.219 -0.577 2.290 RESID 527 (C): 7.178 0.204 1.125 1.992 -1.436 0.836 RESID 528 (E): -2.511 0.298 -2.840 0.946 0.568 0.144 RESID 529 (K): 3.381 -0.179 2.228 0.797 -0.043 1.184 RESID 530 (V): -4.272 0.152 -0.345 -0.926 0.131 -0.152 RESID 531 (F): -3.220 ----- -0.487 0.345 0.369 -0.458 RESID 532 (P): ----- 0.235 ----- -0.798 -1.887 ----- RESID 533 (L): 4.698 -0.161 -1.541 1.829 -0.902 -0.880 RESID 534 (A): 1.590 -0.274 -3.449 -0.103 0.969 -0.356 RESID 535 (E): 1.334 0.718 2.386 -0.353 ----- 0.822 RESID 536 (Y): -4.544 0.308 0.250 -2.346 -1.325 -1.607 RESID 537 (R): 0.654 -0.491 1.106 -0.657 -2.714 -0.306 RESID 538 (T): 3.254 -0.153 0.727 -0.648 -1.411 0.426 RESID 539 (K): -2.767 0.007 -3.075 -1.869 0.174 -0.401 RESID 540 (H): -0.828 0.263 2.016 -1.036 -1.717 -0.534 RESID 541 (E): 2.100 -0.187 -1.301 1.719 -0.110 0.975 RESID 542 (I): -0.016 0.691 2.426 -4.479 -1.233 -0.339 RESID 543 (H): -0.839 0.082 0.809 -0.604 -2.672 -0.006 RESID 544 (H): -0.013 -0.045 1.616 -0.361 6.894 -0.410 RESID 545 (T): -2.166 -0.031 1.496 -1.107 -1.750 0.499 RESID 546 (G): 3.667 ----- 3.881 0.006 ----- 0.208 RESID 547 (E): 2.868 -0.256 -2.348 -0.308 -1.132 -0.428 RESID 548 (R): 0.745 -0.150 -0.825 0.162 0.978 0.182 RESID 549 (R): 2.393 -0.073 -0.948 -1.226 1.899 1.498 RESID 550 (Y): -3.636 ----- 1.183 0.289 2.055 0.079 RESID 551 (Q): 0.334 0.263 0.219 -1.117 -0.618 0.442 RESID 552 (C): 2.977 -0.298 -0.261 -0.413 1.273 0.176 RESID 553 (L): 4.780 -0.114 -0.589 -0.530 -2.020 -0.420 RESID 554 (A): 2.163 0.279 -0.743 -0.775 -2.215 0.538 RESID 555 (C): 0.731 0.291 2.953 0.549 2.280 0.285 RESID 556 (G): 4.151 ----- 1.177 0.103 ----- -0.375 RESID 557 (K): 1.511 -0.045 -1.567 0.898 0.246 0.603 RESID 558 (S): -1.222 0.692 1.096 -1.000 -0.044 -0.291 RESID 559 (F): -2.964 -0.062 -1.941 -0.370 2.032 0.458 RESID 560 (I): -0.956 0.195 1.471 -0.558 0.842 0.719 RESID 561 (N): 2.195 0.319 1.290 -0.491 0.249 0.020 RESID 562 (Y): -1.614 ----- -4.255 -2.443 0.101 -0.115 RESID 563 (Q): 1.656 -0.295 -2.172 1.305 -2.480 0.136 RESID 564 (F): -0.705 0.207 1.818 0.718 0.058 0.076 RESID 565 (M): 2.208 0.490 1.029 -0.249 ----- -0.923 RESID 566 (S): 0.246 -0.028 0.370 -0.745 -0.337 0.757 RESID 567 (S): -2.901 0.199 0.168 -0.409 -1.266 0.172 RESID 568 (H): -1.913 0.054 0.186 -0.236 -2.025 -0.483 RESID 569 (I): 0.853 0.029 -2.492 1.488 -0.630 0.368 RESID 570 (K): -0.625 0.176 -0.298 -0.047 0.105 0.161 RESID 571 (S): -1.851 0.078 3.542 -1.287 -0.606 0.011 RESID 572 (V): -1.229 -0.040 -0.755 -0.538 -0.647 0.430 RESID 573 (H): -2.574 0.401 1.762 -2.192 -2.513 -0.461 RESID 574 (S): -0.027 0.180 0.500 -1.456 0.019 -0.670 RESID 575 (Q): -1.075 0.149 0.443 -0.628 -0.565 0.355 RESID 576 (D): -2.118 0.020 -2.773 -0.131 -0.380 -0.484 RESID 577 (P): ----- 0.231 ----- -1.544 -0.209 ----- RESID 578 (S): 2.916 0.256 0.859 -0.144 0.063 -0.035 RESID 579 (G): 1.195 ----- 1.617 0.365 ----- 0.947 RESID 580 (D): 2.465 -0.042 -2.082 -0.098 -0.186 -0.195 RESID 581 (S): 0.064 -0.066 2.564 -0.335 -0.537 -0.315 RESID 582 (K): 0.723 0.361 -0.843 -0.797 0.050 0.248 RESID 583 (L): 0.999 -0.106 0.876 -0.617 -0.944 0.001 RESID 584 (Y): 0.266 0.143 2.221 -1.284 0.492 0.266 RESID 585 (R): -2.051 -0.140 -1.342 -1.667 -0.893 0.095 RESID 586 (L): -0.083 -0.097 -1.791 -1.009 -1.367 -0.023 RESID 587 (H): 0.812 -0.240 2.002 0.491 -0.348 0.510 RESID 588 (P): ----- 0.194 ----- -1.325 -0.515 ----- RESID 589 (C): 1.274 -0.268 -0.962 0.509 -2.232 1.115 RESID 590 (R): 3.576 0.187 -2.014 -1.394 0.017 -1.612 RESID 591 (S): 1.323 0.025 4.425 -2.219 -1.918 0.825 RESID 592 (L): 5.525 0.025 -1.951 -0.583 1.558 0.051 RESID 593 (Q): 1.641 0.052 0.804 -1.353 -1.244 0.195 RESID 594 (I): -1.487 0.194 0.589 -0.502 1.549 -0.327 RESID 595 (R): 2.384 -0.239 -0.267 0.615 0.002 0.877 RESID 596 (Q): 1.523 0.120 -0.211 -1.468 1.530 0.125 RESID 597 (Y): -0.304 0.589 -1.354 -0.577 0.342 -0.051 RESID 598 (A): 5.256 0.092 0.584 -0.157 -0.719 0.749 RESID 599 (Y): 4.285 0.080 -3.460 -0.534 -1.450 0.872 RESID 600 (L): -0.325 -0.155 -2.497 -0.702 0.680 -0.197 RESID 601 (S): 2.180 0.108 3.454 -1.055 -0.218 0.416 RESID 602 (D): 0.674 0.023 -2.438 -0.698 -1.322 0.929 RESID 603 (R): -0.236 0.120 -1.244 -1.380 -0.583 -0.204 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 125 Average Difference: -0.471 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 132 Average Difference: -0.082 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 1.802 ppm Count: 126 Average Difference: -0.103 +/- 1.806 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 131 Average Difference: 0.476 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 1.573 ppm Count: 125 Average Difference: 0.303 +/- 1.550 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 125 Average Difference: -0.148 +/- 0.572 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 5.180 -0.365 RESID 473 (N): CA 52.204 52.204 53.275 -1.071 RESID 473 (N): CB 38.371 38.371 39.489 -1.118 RESID 474 (K): N 122.150 122.150 120.978 1.172 RESID 474 (K): HA 4.375 4.375 4.590 -0.215 RESID 474 (K): C 174.965 174.965 175.769 -0.804 RESID 474 (K): CA 55.944 55.944 55.374 0.570 RESID 474 (K): CB 32.405 32.405 34.418 -2.013 RESID 474 (K): H 8.586 8.586 8.196 0.390 RESID 475 (R): N 122.278 122.278 122.578 -0.300 RESID 475 (R): HA 4.374 4.374 4.442 -0.068 RESID 475 (R): C 176.695 176.695 175.730 0.965 RESID 475 (R): CA 55.944 55.944 55.176 0.768 RESID 475 (R): CB 30.164 30.164 28.268 1.896 RESID 475 (R): H 8.662 8.662 8.755 -0.093 RESID 476 (M): N 122.046 122.046 122.774 -0.728 RESID 476 (M): HA 4.496 4.496 4.270 0.226 RESID 476 (M): C 176.359 176.359 177.220 -0.861 RESID 476 (M): CA 54.537 54.537 56.224 -1.687 RESID 476 (M): CB 32.509 32.509 33.091 -0.582 RESID 476 (M): H 8.490 8.490 8.038 0.452 RESID 477 (K): N 123.768 123.768 126.127 -2.359 RESID 477 (K): HA 4.384 4.384 4.419 -0.035 RESID 477 (K): C 176.015 176.015 175.777 0.238 RESID 477 (K): CA 55.834 55.834 55.511 0.323 RESID 477 (K): CB 32.107 32.107 30.248 1.859 RESID 477 (K): H 8.472 8.472 8.526 -0.054 RESID 478 (V): N 122.460 122.460 119.768 2.692 RESID 478 (V): HA 4.054 4.054 4.004 0.050 RESID 478 (V): C 176.320 176.320 175.750 0.570 RESID 478 (V): CA 61.337 61.337 61.948 -0.611 RESID 478 (V): CB 32.275 32.275 32.712 -0.437 RESID 478 (V): H 8.230 8.230 7.487 0.743 RESID 479 (K): N 126.119 126.119 124.359 1.760 RESID 479 (K): HA 4.365 4.365 4.431 -0.066 RESID 479 (K): C 175.605 175.605 175.710 -0.105 RESID 479 (K): CA 55.006 55.006 55.877 -0.871 RESID 479 (K): CB 32.098 32.098 33.240 -1.143 RESID 479 (K): H 8.453 8.453 8.222 0.231 RESID 480 (H): N 121.065 121.065 118.759 2.306 RESID 480 (H): HA 4.713 4.713 4.788 -0.075 RESID 480 (H): C 175.937 175.937 175.356 0.581 RESID 480 (H): CA 54.537 54.537 55.269 -0.732 RESID 480 (H): CB 30.047 30.047 32.819 -2.772 RESID 480 (H): H 8.559 8.559 8.600 -0.041 RESID 481 (D): HA 4.392 4.392 4.525 -0.133 RESID 481 (D): C 174.413 174.413 175.998 -1.585 RESID 481 (D): CA 52.907 52.907 54.393 -1.486 RESID 481 (D): CB 39.543 39.543 40.663 -1.121 RESID 482 (D): N 118.362 118.362 118.033 0.329 RESID 482 (D): HA 4.710 4.710 4.470 0.240 RESID 482 (D): C 175.104 175.104 175.141 -0.037 RESID 482 (D): CA 53.376 53.376 53.986 -0.610 RESID 482 (D): CB 39.308 39.308 39.479 -0.171 RESID 482 (D): H 8.216 8.216 8.444 -0.228 RESID 483 (H): N 113.578 113.578 112.812 0.766 RESID 483 (H): HA 5.886 5.886 5.267 0.619 RESID 483 (H): C 175.274 175.274 172.781 2.493 RESID 483 (H): CA 55.241 55.241 55.399 -0.158 RESID 483 (H): CB 32.040 32.040 31.322 0.719 RESID 483 (H): H 7.692 7.692 7.103 0.589 RESID 484 (Y): N 116.271 116.271 114.178 2.093 RESID 484 (Y): HA 5.003 5.003 4.968 0.035 RESID 484 (Y): C 180.038 180.038 173.778 6.260 RESID 484 (Y): CA 55.241 55.241 56.426 -1.185 RESID 484 (Y): CB 39.777 39.777 40.370 -0.593 RESID 484 (Y): H 8.493 8.493 8.782 -0.289 RESID 485 (E): N 120.840 120.840 121.384 -0.544 RESID 485 (E): HA 5.301 5.301 5.294 0.007 RESID 485 (E): C 174.101 174.101 175.652 -1.551 RESID 485 (E): CA 54.772 54.772 55.382 -0.610 RESID 485 (E): CB 31.337 31.337 31.817 -0.480 RESID 485 (E): H 8.873 8.873 8.695 0.178 RESID 486 (L): N 125.807 125.807 126.481 -0.674 RESID 486 (L): HA 4.762 4.762 4.817 -0.055 RESID 486 (L): C 175.613 175.613 174.834 0.779 RESID 486 (L): CA 53.645 53.645 54.368 -0.723 RESID 486 (L): CB 45.873 45.873 45.210 0.663 RESID 486 (L): H 8.957 8.957 8.954 0.003 RESID 487 (I): N 125.332 125.332 127.824 -2.492 RESID 487 (I): HA 5.007 5.007 4.449 0.558 RESID 487 (I): C 174.543 174.543 175.515 -0.972 RESID 487 (I): CA 59.695 59.695 61.486 -1.791 RESID 487 (I): CB 37.433 37.433 38.364 -0.931 RESID 487 (I): H 8.549 8.549 8.479 0.070 RESID 488 (V): N 129.307 129.307 128.497 0.810 RESID 488 (V): HA 4.304 4.304 4.113 0.191 RESID 488 (V): C 176.678 176.678 174.828 1.850 RESID 488 (V): CA 60.868 60.868 60.748 0.120 RESID 488 (V): CB 33.681 33.681 34.453 -0.772 RESID 488 (V): H 9.456 9.456 8.599 0.857 RESID 489 (D): N 128.884 128.884 127.971 0.913 RESID 489 (D): HA 4.301 4.301 4.202 0.099 RESID 489 (D): C 176.084 176.084 176.814 -0.730 RESID 489 (D): CA 54.537 54.537 54.783 -0.246 RESID 489 (D): CB 39.074 39.074 40.305 -1.231 RESID 489 (D): H 9.144 9.144 8.949 0.195 RESID 490 (G): N 102.410 102.410 103.002 -0.592 RESID 490 (G): C 175.998 175.998 174.317 1.681 RESID 490 (G): CA 44.818 44.818 45.150 -0.332 RESID 490 (G): H 8.210 8.210 8.115 0.095 RESID 491 (R): N 122.605 122.605 122.176 0.429 RESID 491 (R): HA 4.597 4.597 4.435 0.162 RESID 491 (R): C 173.256 173.256 175.452 -2.196 RESID 491 (R): CA 53.610 53.610 55.288 -1.678 RESID 491 (R): CB 32.040 32.040 31.155 0.885 RESID 491 (R): H 7.938 7.938 7.739 0.199 RESID 492 (V): N 123.769 123.769 124.827 -1.058 RESID 492 (V): HA 4.128 4.128 3.773 0.355 RESID 492 (V): C 173.470 173.470 175.003 -1.533 RESID 492 (V): CA 62.210 62.210 62.478 -0.268 RESID 492 (V): CB 32.040 32.040 31.216 0.824 RESID 492 (V): H 8.157 8.157 8.462 -0.305 RESID 493 (Y): N 124.842 124.842 126.068 -1.226 RESID 493 (Y): HA 4.632 4.632 4.623 0.009 RESID 493 (Y): C 174.288 174.288 175.391 -1.103 RESID 493 (Y): CA 56.308 56.308 53.971 2.337 RESID 493 (Y): CB 40.481 40.481 40.641 -0.160 RESID 493 (Y): H 8.981 8.981 8.641 0.340 RESID 494 (Y): N 120.511 120.511 118.357 2.154 RESID 494 (Y): HA 4.763 4.763 5.279 -0.516 RESID 494 (Y): C 173.811 173.811 175.370 -1.559 RESID 494 (Y): CA 56.764 56.764 56.560 0.204 RESID 494 (Y): CB 38.722 38.722 40.184 -1.462 RESID 494 (Y): H 9.235 9.235 9.091 0.144 RESID 495 (I): N 124.930 124.930 122.339 2.591 RESID 495 (I): HA 4.780 4.780 4.857 -0.077 RESID 495 (I): C 174.764 174.764 175.381 -0.617 RESID 495 (I): CA 57.714 57.714 59.099 -1.385 RESID 495 (I): CB 36.729 36.729 40.862 -4.133 RESID 495 (I): H 9.136 9.136 9.162 -0.026 RESID 496 (C): N 127.535 127.535 127.461 0.074 RESID 496 (C): HA 4.745 4.745 4.786 -0.041 RESID 496 (C): C 176.128 176.128 176.921 -0.793 RESID 496 (C): CA 60.574 60.574 58.853 1.721 RESID 496 (C): CB 29.227 29.227 28.264 0.963 RESID 496 (C): H 9.016 9.016 8.506 0.510 RESID 497 (I): N 129.645 129.645 124.998 4.647 RESID 497 (I): HA 4.176 4.176 4.137 0.039 RESID 497 (I): C 177.925 177.925 177.262 0.663 RESID 497 (I): CA 63.447 63.447 64.823 -1.376 RESID 497 (I): CB 39.543 39.543 37.719 1.823 RESID 497 (I): H 8.295 8.295 8.016 0.279 RESID 498 (V): N 123.791 123.791 120.185 3.606 RESID 498 (V): HA 3.939 3.939 3.763 0.176 RESID 498 (V): C 176.127 176.127 177.105 -0.978 RESID 498 (V): CA 64.619 64.619 66.300 -1.681 RESID 498 (V): CB 32.275 32.275 31.279 0.996 RESID 498 (V): H 8.993 8.993 7.959 1.034 RESID 499 (C): N 117.267 117.267 112.154 5.113 RESID 499 (C): HA 5.157 5.157 4.875 0.282 RESID 499 (C): C 177.106 177.106 174.946 2.160 RESID 499 (C): CA 57.820 57.820 57.379 0.441 RESID 499 (C): CB 31.571 31.571 28.492 3.079 RESID 499 (C): H 8.307 8.307 7.865 0.442 RESID 500 (K): N 117.950 117.950 118.910 -0.960 RESID 500 (K): HA 4.306 4.306 4.080 0.226 RESID 500 (K): C 175.869 175.869 175.532 0.337 RESID 500 (K): CA 57.585 57.585 57.281 0.304 RESID 500 (K): CB 28.289 28.289 29.738 -1.449 RESID 500 (K): H 8.169 8.169 8.217 -0.048 RESID 501 (R): N 121.270 121.270 119.664 1.606 RESID 501 (R): HA 4.090 4.090 4.166 -0.076 RESID 501 (R): C 175.587 175.587 175.712 -0.125 RESID 501 (R): CA 58.289 58.289 56.029 2.260 RESID 501 (R): CB 29.694 29.694 31.131 -1.437 RESID 501 (R): H 8.071 8.071 7.666 0.405 RESID 502 (S): N 112.997 112.997 117.293 -4.296 RESID 502 (S): HA 5.003 5.003 4.674 0.329 RESID 502 (S): C 174.417 174.417 173.181 1.236 RESID 502 (S): CA 55.475 55.475 57.217 -1.742 RESID 502 (S): CB 65.088 65.088 64.523 0.565 RESID 502 (S): H 7.553 7.553 8.172 -0.619 RESID 503 (Y): N 121.115 121.115 121.695 -0.580 RESID 503 (Y): HA 4.996 4.996 4.607 0.389 RESID 503 (Y): C 173.707 173.707 175.409 -1.702 RESID 503 (Y): CA 57.585 57.585 57.791 -0.206 RESID 503 (Y): CB 42.244 42.244 41.765 0.479 RESID 503 (Y): H 8.958 8.958 8.444 0.514 RESID 504 (V): N 119.390 119.390 121.188 -1.798 RESID 504 (V): HA 4.376 4.376 3.951 0.425 RESID 504 (V): C 176.390 176.390 175.682 0.708 RESID 504 (V): CA 62.275 62.275 63.941 -1.665 RESID 504 (V): CB 33.025 33.025 32.355 0.670 RESID 504 (V): H 9.988 9.988 8.603 1.385 RESID 505 (C): N 113.800 113.800 115.942 -2.142 RESID 505 (C): HA 4.998 4.998 4.812 0.186 RESID 505 (C): C 176.603 176.603 175.164 1.439 RESID 505 (C): CA 56.647 56.647 57.664 -1.018 RESID 505 (C): CB 38.406 38.406 31.386 7.020 RESID 505 (C): H 7.518 7.518 7.746 -0.228 RESID 506 (L): N 129.535 129.535 124.177 5.358 RESID 506 (L): HA 3.325 3.325 3.550 -0.225 RESID 506 (L): C 174.727 174.727 178.004 -3.277 RESID 506 (L): CA 56.647 56.647 58.075 -1.428 RESID 506 (L): CB 39.308 39.308 41.128 -1.820 RESID 506 (L): H 8.602 8.602 8.698 -0.096 RESID 507 (T): N 108.833 108.833 110.647 -1.814 RESID 507 (T): HA 3.820 3.820 3.854 -0.034 RESID 507 (T): C 178.905 178.905 176.970 1.935 RESID 507 (T): CA 64.150 64.150 66.153 -2.003 RESID 507 (T): CB 66.260 66.260 67.627 -1.367 RESID 507 (T): H 8.087 8.087 8.251 -0.164 RESID 508 (S): N 119.009 119.009 118.790 0.219 RESID 508 (S): HA 4.123 4.123 4.013 0.110 RESID 508 (S): C 178.467 178.467 176.079 2.388 RESID 508 (S): CA 59.461 59.461 61.080 -1.619 RESID 508 (S): CB 62.978 62.978 62.735 0.243 RESID 508 (S): H 7.230 7.230 7.427 -0.197 RESID 509 (L): N 127.365 127.365 123.584 3.781 RESID 509 (L): HA 3.216 3.216 3.413 -0.197 RESID 509 (L): C 176.740 176.740 177.651 -0.911 RESID 509 (L): CA 57.351 57.351 57.903 -0.552 RESID 509 (L): CB 39.074 39.074 41.707 -2.633 RESID 509 (L): H 7.114 7.114 7.183 -0.069 RESID 510 (R): N 119.955 119.955 117.988 1.967 RESID 510 (R): HA 3.843 3.843 3.918 -0.075 RESID 510 (R): C 178.472 178.472 178.880 -0.408 RESID 510 (R): CA 61.766 61.766 57.847 3.919 RESID 510 (R): CB 28.992 28.992 28.890 0.102 RESID 510 (R): H 8.100 8.100 8.422 -0.322 RESID 511 (R): N 120.947 120.947 118.335 2.612 RESID 511 (R): HA 4.078 4.078 3.859 0.219 RESID 511 (R): C 178.262 178.262 177.469 0.793 RESID 511 (R): CA 59.054 59.054 59.131 -0.077 RESID 511 (R): CB 29.695 29.695 30.008 -0.312 RESID 511 (R): H 7.802 7.802 7.922 -0.120 RESID 512 (H): N 116.820 116.820 117.033 -0.213 RESID 512 (H): HA 4.219 4.219 4.241 -0.022 RESID 512 (H): C 178.069 178.069 177.286 0.783 RESID 512 (H): CA 57.507 57.507 58.571 -1.064 RESID 512 (H): CB 27.390 27.390 30.119 -2.729 RESID 512 (H): H 7.809 7.809 7.755 0.054 RESID 513 (F): N 118.415 118.415 121.173 -2.758 RESID 513 (F): HA 3.620 3.620 3.929 -0.309 RESID 513 (F): C 176.026 176.026 176.524 -0.498 RESID 513 (F): CA 61.102 61.102 61.462 -0.360 RESID 513 (F): CB 38.996 38.996 39.017 -0.021 RESID 513 (F): H 8.898 8.898 8.800 0.098 RESID 514 (N): N 114.080 114.080 118.860 -4.780 RESID 514 (N): HA 4.988 4.988 4.310 0.678 RESID 514 (N): C 176.236 176.236 177.260 -1.024 RESID 514 (N): CA 55.006 55.006 55.604 -0.598 RESID 514 (N): CB 40.129 40.129 38.535 1.594 RESID 514 (N): H 8.678 8.678 7.690 0.988 RESID 515 (I): N 114.035 114.035 118.099 -4.064 RESID 515 (I): HA 2.997 2.997 3.158 -0.161 RESID 515 (I): C 176.292 176.292 175.896 0.396 RESID 515 (I): CA 63.447 63.447 63.389 0.058 RESID 515 (I): CB 37.198 37.198 37.529 -0.331 RESID 515 (I): H 7.919 7.919 7.798 0.121 RESID 516 (H): N 113.136 113.136 117.551 -4.415 RESID 516 (H): HA 4.767 4.767 4.554 0.213 RESID 516 (H): C 175.870 175.870 177.184 -1.314 RESID 516 (H): CA 54.542 54.542 58.184 -3.642 RESID 516 (H): CB 27.585 27.585 30.234 -2.649 RESID 516 (H): H 7.170 7.170 7.542 -0.372 RESID 517 (S): N 112.852 112.852 114.007 -1.155 RESID 517 (S): HA 4.359 4.359 4.298 0.061 RESID 517 (S): C 177.067 177.067 175.397 1.670 RESID 517 (S): CA 58.758 58.758 59.502 -0.744 RESID 517 (S): CB 63.447 63.447 64.234 -0.787 RESID 517 (S): H 7.886 7.886 7.815 0.071 RESID 518 (W): N 122.824 122.824 121.097 1.727 RESID 518 (W): HA 4.005 4.005 4.347 -0.342 RESID 518 (W): C 175.133 175.133 176.779 -1.646 RESID 518 (W): CA 57.820 57.820 58.405 -0.585 RESID 518 (W): CB 25.710 25.710 26.520 -0.810 RESID 518 (W): H 9.274 9.274 7.647 1.627 RESID 519 (E): N 119.673 119.673 117.004 2.669 RESID 519 (E): HA 4.042 4.042 4.149 -0.107 RESID 519 (E): C 175.353 175.353 176.379 -1.026 RESID 519 (E): CA 58.758 58.758 57.988 0.770 RESID 519 (E): CB 29.695 29.695 29.983 -0.288 RESID 519 (E): H 7.828 7.828 7.856 -0.028 RESID 520 (K): N 118.358 118.358 119.648 -1.290 RESID 520 (K): HA 4.544 4.544 4.362 0.182 RESID 520 (K): C 178.036 178.036 174.798 3.238 RESID 520 (K): CA 53.845 53.845 54.954 -1.109 RESID 520 (K): CB 34.385 34.385 34.250 0.135 RESID 520 (K): H 9.085 9.085 7.943 1.142 RESID 521 (K): N 118.859 118.859 122.008 -3.149 RESID 521 (K): HA 4.658 4.658 4.452 0.206 RESID 521 (K): C 175.168 175.168 175.835 -0.667 RESID 521 (K): CA 54.537 54.537 54.332 0.205 RESID 521 (K): CB 35.323 35.323 33.221 2.102 RESID 521 (K): H 8.238 8.238 8.201 0.037 RESID 522 (Y): N 117.305 117.305 121.385 -4.080 RESID 522 (Y): HA 5.028 5.028 4.923 0.105 RESID 522 (Y): C 175.016 175.016 174.182 0.834 RESID 522 (Y): CA 54.537 54.537 55.048 -0.511 RESID 522 (Y): CB 37.198 37.198 38.486 -1.288 RESID 522 (Y): H 7.788 7.788 8.304 -0.516 RESID 523 (P): HA 5.026 5.026 5.072 -0.046 RESID 523 (P): CA 61.806 61.806 62.226 -0.420 RESID 523 (P): CB 31.839 31.839 32.726 -0.887 RESID 524 (C): N 126.569 126.569 122.506 4.063 RESID 524 (C): HA 4.739 4.739 4.793 -0.054 RESID 524 (C): C 176.841 176.841 176.058 0.783 RESID 524 (C): CA 60.290 60.290 57.574 2.716 RESID 524 (C): CB 29.344 29.344 30.128 -0.784 RESID 524 (C): H 9.210 9.210 8.682 0.528 RESID 525 (R): N 130.294 130.294 125.095 5.199 RESID 525 (R): HA 4.285 4.285 4.267 0.018 RESID 525 (R): C 176.390 176.390 177.729 -1.339 RESID 525 (R): CA 58.043 58.043 57.434 0.609 RESID 525 (R): CB 27.576 27.576 30.122 -2.546 RESID 525 (R): H 9.724 9.724 9.826 -0.102 RESID 526 (Y): N 122.622 122.622 116.519 6.103 RESID 526 (Y): HA 4.517 4.517 4.324 0.193 RESID 526 (Y): C 176.659 176.659 176.105 0.554 RESID 526 (Y): CA 58.054 58.054 58.407 -0.353 RESID 526 (Y): CB 37.628 37.628 38.025 -0.397 RESID 526 (Y): H 10.439 10.439 8.590 1.849 RESID 527 (C): N 122.873 122.873 116.132 6.741 RESID 527 (C): HA 5.153 5.153 4.926 0.227 RESID 527 (C): C 175.243 175.243 175.176 0.067 RESID 527 (C): CA 58.148 58.148 56.178 1.970 RESID 527 (C): CB 30.164 30.164 31.704 -1.540 RESID 527 (C): H 8.462 8.462 7.793 0.669 RESID 528 (E): N 115.906 115.906 119.564 -3.658 RESID 528 (E): HA 4.453 4.453 4.160 0.293 RESID 528 (E): C 173.484 173.484 175.372 -1.888 RESID 528 (E): CA 57.390 57.390 56.429 0.960 RESID 528 (E): CB 29.608 29.608 27.768 1.840 RESID 528 (E): H 8.704 8.704 8.713 -0.009 RESID 529 (K): N 125.068 125.068 121.468 3.600 RESID 529 (K): HA 4.041 4.041 4.361 -0.320 RESID 529 (K): C 176.881 176.881 174.561 2.320 RESID 529 (K): CA 57.585 57.585 55.986 1.599 RESID 529 (K): CB 33.212 33.212 33.987 -0.775 RESID 529 (K): H 8.696 8.696 7.758 0.938 RESID 530 (V): N 119.525 119.525 121.864 -2.339 RESID 530 (V): HA 4.541 4.541 4.497 0.044 RESID 530 (V): C 175.118 175.118 175.556 -0.438 RESID 530 (V): CA 60.633 60.633 61.224 -0.591 RESID 530 (V): CB 34.150 34.150 34.002 0.149 RESID 530 (V): H 8.054 8.054 8.147 -0.093 RESID 531 (F): N 122.568 122.568 126.142 -3.574 RESID 531 (F): C 174.185 174.185 174.691 -0.506 RESID 531 (F): CA 55.586 55.586 55.462 0.124 RESID 531 (F): CB 41.184 41.184 40.718 0.466 RESID 531 (F): H 8.167 8.167 8.870 -0.703 RESID 532 (P): HA 4.359 4.359 3.991 0.368 RESID 532 (P): CA 62.216 62.216 62.889 -0.673 RESID 532 (P): CB 29.930 29.930 31.948 -2.018 RESID 533 (L): N 122.335 122.335 117.349 4.986 RESID 533 (L): HA 4.086 4.086 4.261 -0.175 RESID 533 (L): C 175.091 175.091 176.870 -1.779 RESID 533 (L): CA 55.006 55.006 53.102 1.904 RESID 533 (L): CB 43.529 43.529 44.568 -1.038 RESID 533 (L): H 6.587 6.587 7.568 -0.981 RESID 534 (A): N 126.722 126.722 125.603 1.119 RESID 534 (A): HA 2.993 2.993 3.574 -0.581 RESID 534 (A): C 175.439 175.439 179.012 -3.573 RESID 534 (A): CA 54.537 54.537 54.757 -0.220 RESID 534 (A): CB 18.452 18.452 17.502 0.950 RESID 534 (A): H 7.698 7.698 7.997 -0.299 RESID 535 (E): N 119.354 119.354 118.689 0.665 RESID 535 (E): HA 4.675 4.675 4.025 0.650 RESID 535 (E): C 180.126 180.126 178.015 2.111 RESID 535 (E): CA 58.526 58.526 59.053 -0.527 RESID 535 (E): H 9.535 9.535 8.727 0.808 RESID 536 (Y): N 114.592 114.592 119.294 -4.702 RESID 536 (Y): HA 4.368 4.368 4.130 0.238 RESID 536 (Y): C 178.004 178.004 177.779 0.225 RESID 536 (Y): CA 56.179 56.179 58.625 -2.446 RESID 536 (Y): CB 35.556 35.556 37.091 -1.535 RESID 536 (Y): H 6.552 6.552 8.213 -1.661 RESID 537 (R): N 119.820 119.820 119.339 0.481 RESID 537 (R): HA 3.209 3.209 3.660 -0.451 RESID 537 (R): C 179.469 179.469 178.225 1.244 RESID 537 (R): CA 59.131 59.131 59.995 -0.864 RESID 537 (R): CB 27.179 27.179 29.849 -2.670 RESID 537 (R): H 7.016 7.016 7.368 -0.352 RESID 538 (T): N 120.080 120.080 117.074 3.006 RESID 538 (T): HA 3.939 3.939 4.060 -0.121 RESID 538 (T): C 177.538 177.538 176.858 0.680 RESID 538 (T): CA 66.026 66.026 67.091 -1.065 RESID 538 (T): CB 66.964 66.964 68.430 -1.466 RESID 538 (T): H 8.410 8.410 8.216 0.194 RESID 539 (K): N 117.252 117.252 120.126 -2.874 RESID 539 (K): HA 4.054 4.054 4.063 -0.009 RESID 539 (K): C 176.139 176.139 178.910 -2.771 RESID 539 (K): CA 57.116 57.116 58.739 -1.623 RESID 539 (K): CB 31.859 31.859 31.726 0.133 RESID 539 (K): H 8.012 8.012 8.409 -0.397 RESID 540 (H): N 118.983 118.983 119.880 -0.897 RESID 540 (H): HA 4.548 4.548 4.207 0.341 RESID 540 (H): C 179.568 179.568 177.274 2.294 RESID 540 (H): CA 58.758 58.758 59.781 -1.022 RESID 540 (H): CB 28.260 28.260 29.725 -1.465 RESID 540 (H): H 7.536 7.536 8.175 -0.639 RESID 541 (E): N 122.073 122.073 119.645 2.428 RESID 541 (E): HA 4.215 4.215 3.899 0.316 RESID 541 (E): C 177.829 177.829 178.818 -0.989 RESID 541 (E): CA 61.181 61.181 59.122 2.059 RESID 541 (E): CB 29.712 29.712 29.629 0.083 RESID 541 (E): H 9.540 9.540 8.387 1.153 RESID 542 (I): N 121.307 121.307 121.457 -0.150 RESID 542 (I): HA 4.335 4.335 3.704 0.631 RESID 542 (I): C 179.666 179.666 177.750 1.916 RESID 542 (I): CA 61.806 61.806 65.646 -3.840 RESID 542 (I): CB 36.729 36.729 38.090 -1.361 RESID 542 (I): H 8.275 8.275 8.506 -0.231 RESID 543 (H): N 118.514 118.514 118.965 -0.451 RESID 543 (H): HA 4.257 4.257 4.212 0.045 RESID 543 (H): C 178.283 178.283 177.114 1.169 RESID 543 (H): CA 58.758 58.758 58.564 0.194 RESID 543 (H): CB 26.882 26.882 29.583 -2.701 RESID 543 (H): H 7.744 7.744 7.873 -0.129 RESID 544 (H): N 115.805 115.805 116.051 -0.246 RESID 544 (H): HA 4.317 4.317 4.360 -0.043 RESID 544 (H): C 178.058 178.058 176.347 1.711 RESID 544 (H): CA 58.054 58.054 58.301 -0.247 RESID 544 (H): CB 36.882 36.882 29.720 7.162 RESID 544 (H): H 7.537 7.537 7.927 -0.390 RESID 545 (T): N 109.469 109.469 111.610 -2.141 RESID 545 (T): HA 4.184 4.184 4.468 -0.284 RESID 545 (T): C 177.277 177.277 175.269 2.008 RESID 545 (T): CA 62.509 62.509 62.962 -0.453 RESID 545 (T): CB 68.839 68.839 70.661 -1.822 RESID 545 (T): H 7.991 7.991 7.515 0.476 RESID 546 (G): N 113.407 113.407 110.103 3.304 RESID 546 (G): C 177.501 177.501 173.644 3.857 RESID 546 (G): CA 44.935 44.935 45.097 -0.162 RESID 546 (G): H 8.530 8.530 8.285 0.245 RESID 547 (E): N 123.901 123.901 120.501 3.400 RESID 547 (E): HA 3.913 3.913 4.127 -0.214 RESID 547 (E): C 173.687 173.687 175.749 -2.062 RESID 547 (E): CA 56.413 56.413 56.514 -0.102 RESID 547 (E): CB 29.123 29.123 30.489 -1.366 RESID 547 (E): H 7.301 7.301 7.626 -0.325 RESID 548 (R): N 128.505 128.505 126.367 2.138 RESID 548 (R): HA 4.444 4.444 4.646 -0.202 RESID 548 (R): C 175.180 175.180 176.857 -1.677 RESID 548 (R): CA 55.059 55.059 55.712 -0.653 RESID 548 (R): CB 29.227 29.227 29.634 -0.407 RESID 548 (R): H 8.752 8.752 8.564 0.188 RESID 549 (R): N 121.815 121.815 123.102 -1.287 RESID 549 (R): HA 4.205 4.205 4.560 -0.355 RESID 549 (R): C 175.850 175.850 176.003 -0.153 RESID 549 (R): CA 57.350 57.350 57.185 0.165 RESID 549 (R): CB 32.980 32.980 32.606 0.374 RESID 549 (R): H 9.440 9.440 8.625 0.815 RESID 550 (Y): N 116.087 116.087 120.771 -4.684 RESID 550 (Y): C 176.129 176.129 174.960 1.169 RESID 550 (Y): CA 58.169 58.169 57.646 0.523 RESID 550 (Y): CB 38.994 38.994 36.812 2.182 RESID 550 (Y): H 8.287 8.287 8.517 -0.230 RESID 551 (Q): N 125.096 125.096 124.031 1.065 RESID 551 (Q): HA 5.275 5.275 4.664 0.611 RESID 551 (Q): C 175.080 175.080 174.711 0.369 RESID 551 (Q): CA 53.610 53.610 54.699 -1.089 RESID 551 (Q): CB 31.152 31.152 31.049 0.103 RESID 551 (Q): H 9.656 9.656 9.007 0.649 RESID 552 (C): N 128.697 128.697 125.498 3.199 RESID 552 (C): HA 4.584 4.584 4.986 -0.402 RESID 552 (C): C 175.231 175.231 175.522 -0.291 RESID 552 (C): CA 59.461 59.461 59.339 0.122 RESID 552 (C): CB 29.695 29.695 28.593 1.102 RESID 552 (C): H 9.427 9.427 8.823 0.604 RESID 553 (L): N 130.168 130.168 124.478 5.690 RESID 553 (L): HA 4.396 4.396 4.565 -0.169 RESID 553 (L): C 177.402 177.402 177.877 -0.475 RESID 553 (L): CA 55.710 55.710 56.010 -0.300 RESID 553 (L): CB 40.246 40.246 42.446 -2.200 RESID 553 (L): H 8.632 8.632 9.111 -0.479 RESID 554 (A): N 125.048 125.048 123.055 1.993 RESID 554 (A): HA 4.295 4.295 4.022 0.273 RESID 554 (A): C 177.657 177.657 178.438 -0.781 RESID 554 (A): CA 53.610 53.610 54.475 -0.865 RESID 554 (A): CB 16.577 16.577 18.873 -2.296 RESID 554 (A): H 8.847 8.847 8.332 0.515 RESID 555 (C): N 113.388 113.388 112.175 1.213 RESID 555 (C): HA 5.299 5.299 5.006 0.293 RESID 555 (C): C 178.854 178.854 175.961 2.893 RESID 555 (C): CA 57.820 57.820 57.356 0.464 RESID 555 (C): CB 31.665 31.665 29.799 1.866 RESID 555 (C): H 8.146 8.146 7.969 0.177 RESID 556 (G): N 114.264 114.264 109.416 4.848 RESID 556 (G): C 176.084 176.084 174.772 1.312 RESID 556 (G): CA 45.639 45.639 45.135 0.504 RESID 556 (G): H 8.104 8.104 8.341 -0.237 RESID 557 (K): N 123.318 123.318 121.969 1.349 RESID 557 (K): HA 4.110 4.110 3.953 0.157 RESID 557 (K): C 174.300 174.300 175.834 -1.534 RESID 557 (K): CA 57.585 57.585 57.038 0.546 RESID 557 (K): CB 33.447 33.447 32.411 1.036 RESID 557 (K): H 8.043 8.043 7.772 0.271 RESID 558 (S): N 115.947 115.947 118.051 -2.104 RESID 558 (S): HA 5.661 5.661 4.960 0.701 RESID 558 (S): C 174.321 174.321 173.145 1.176 RESID 558 (S): CA 56.179 56.179 57.180 -1.001 RESID 558 (S): CB 65.088 65.088 65.140 -0.052 RESID 558 (S): H 7.864 7.864 8.112 -0.248 RESID 559 (F): N 117.815 117.815 120.733 -2.918 RESID 559 (F): HA 4.781 4.781 4.746 0.035 RESID 559 (F): C 173.632 173.632 175.781 -2.149 RESID 559 (F): CA 56.687 56.687 56.927 -0.240 RESID 559 (F): CB 44.232 44.232 41.983 2.249 RESID 559 (F): H 9.488 9.488 8.916 0.572 RESID 560 (I): N 118.092 118.092 119.498 -1.406 RESID 560 (I): HA 4.470 4.470 4.272 0.198 RESID 560 (I): C 175.986 175.986 174.682 1.304 RESID 560 (I): CA 62.040 62.040 62.856 -0.816 RESID 560 (I): CB 39.308 39.308 38.420 0.888 RESID 560 (I): H 9.306 9.306 8.567 0.739 RESID 561 (N): N 114.751 114.751 112.554 2.197 RESID 561 (N): HA 4.683 4.683 4.469 0.214 RESID 561 (N): C 175.350 175.350 173.957 1.393 RESID 561 (N): CA 50.797 50.797 51.288 -0.491 RESID 561 (N): CB 39.777 39.777 39.696 0.081 RESID 561 (N): H 7.387 7.387 7.543 -0.156 RESID 562 (Y): N 118.833 118.833 120.329 -1.496 RESID 562 (Y): C 172.730 172.730 176.873 -4.143 RESID 562 (Y): CA 59.907 59.907 62.242 -2.334 RESID 562 (Y): CB 38.480 38.480 38.406 0.074 RESID 562 (Y): H 8.243 8.243 8.367 -0.124 RESID 563 (Q): N 119.525 119.525 117.857 1.668 RESID 563 (Q): HA 3.720 3.720 3.821 -0.101 RESID 563 (Q): C 176.326 176.326 178.187 -1.861 RESID 563 (Q): CA 61.102 61.102 59.623 1.479 RESID 563 (Q): CB 25.450 25.450 27.608 -2.158 RESID 563 (Q): H 8.524 8.524 8.362 0.162 RESID 564 (F): N 118.625 118.625 119.833 -1.208 RESID 564 (F): HA 4.427 4.427 4.071 0.356 RESID 564 (F): C 179.429 179.429 177.396 2.033 RESID 564 (F): CA 59.461 59.461 60.659 -1.198 RESID 564 (F): CB 38.488 38.488 38.642 -0.154 RESID 564 (F): H 8.904 8.904 8.782 0.122 RESID 565 (M): N 120.996 120.996 120.332 0.664 RESID 565 (M): HA 3.720 3.720 3.336 0.384 RESID 565 (M): C 178.642 178.642 177.761 0.881 RESID 565 (M): CA 58.037 58.037 57.847 0.190 RESID 565 (M): H 7.153 7.153 7.701 -0.548 RESID 566 (S): N 115.706 115.706 114.206 1.500 RESID 566 (S): HA 3.720 3.720 3.818 -0.098 RESID 566 (S): C 176.710 176.710 176.620 0.090 RESID 566 (S): CA 60.633 60.633 61.217 -0.584 RESID 566 (S): CB 62.040 62.040 62.294 -0.254 RESID 566 (S): H 8.918 8.918 8.105 0.813 RESID 567 (S): N 114.335 114.335 117.762 -3.427 RESID 567 (S): HA 4.212 4.212 3.964 0.248 RESID 567 (S): C 176.849 176.849 176.116 0.733 RESID 567 (S): CA 60.868 60.868 61.554 -0.687 RESID 567 (S): CB 61.806 61.806 63.059 -1.253 RESID 567 (S): H 7.933 7.933 7.585 0.348 RESID 568 (H): N 120.659 120.659 121.569 -0.910 RESID 568 (H): HA 4.327 4.327 4.204 0.123 RESID 568 (H): C 177.652 177.652 177.445 0.207 RESID 568 (H): CA 58.992 58.992 59.552 -0.560 RESID 568 (H): CB 27.234 27.234 29.418 -2.184 RESID 568 (H): H 7.594 7.594 8.168 -0.574 RESID 569 (I): N 120.858 120.858 120.252 0.606 RESID 569 (I): HA 3.562 3.562 3.655 -0.093 RESID 569 (I): C 175.925 175.925 177.973 -2.048 RESID 569 (I): CA 66.729 66.729 65.442 1.286 RESID 569 (I): CB 37.198 37.198 37.883 -0.685 RESID 569 (I): H 8.640 8.640 8.221 0.419 RESID 570 (K): N 118.876 118.876 120.074 -1.198 RESID 570 (K): HA 4.329 4.329 3.938 0.391 RESID 570 (K): C 178.927 178.927 179.254 -0.327 RESID 570 (K): CA 59.461 59.461 59.919 -0.459 RESID 570 (K): CB 32.743 32.743 32.326 0.417 RESID 570 (K): H 8.463 8.463 8.207 0.256 RESID 571 (S): N 112.612 112.612 113.923 -1.311 RESID 571 (S): HA 4.323 4.323 4.234 0.089 RESID 571 (S): C 179.258 179.258 175.796 3.462 RESID 571 (S): CA 59.930 59.930 61.568 -1.638 RESID 571 (S): CB 62.978 62.978 63.266 -0.288 RESID 571 (S): H 7.997 7.997 7.972 0.025 RESID 572 (V): N 120.208 120.208 119.920 0.288 RESID 572 (V): HA 3.789 3.789 3.780 0.009 RESID 572 (V): C 176.245 176.245 176.964 -0.719 RESID 572 (V): CA 63.916 63.916 64.651 -0.735 RESID 572 (V): CB 31.337 31.337 31.833 -0.496 RESID 572 (V): H 8.615 8.615 8.149 0.466 RESID 573 (H): N 113.735 113.735 116.793 -3.058 RESID 573 (H): HA 5.102 5.102 4.658 0.444 RESID 573 (H): C 177.042 177.042 175.662 1.380 RESID 573 (H): CA 53.376 53.376 56.072 -2.696 RESID 573 (H): CB 28.210 28.210 31.213 -3.003 RESID 573 (H): H 7.067 7.067 7.566 -0.499 RESID 574 (S): N 112.537 112.537 112.464 0.073 RESID 574 (S): HA 4.421 4.421 4.168 0.253 RESID 574 (S): C 174.525 174.525 173.841 0.684 RESID 574 (S): CA 58.054 58.054 59.785 -1.731 RESID 574 (S): CB 61.102 61.102 61.041 0.061 RESID 574 (S): H 7.325 7.325 8.373 -1.048 RESID 575 (Q): N 117.032 117.032 118.988 -1.956 RESID 575 (Q): HA 4.659 4.659 4.605 0.054 RESID 575 (Q): C 173.993 173.993 174.209 -0.216 RESID 575 (Q): CA 53.376 53.376 54.394 -1.018 RESID 575 (Q): CB 32.743 32.743 31.624 1.119 RESID 575 (Q): H 7.480 7.480 7.438 0.042 RESID 576 (D): N 118.953 118.953 119.894 -0.941 RESID 576 (D): HA 4.992 4.992 5.015 -0.023 RESID 576 (D): C 173.387 173.387 175.306 -1.919 RESID 576 (D): CA 50.094 50.094 50.691 -0.597 RESID 576 (D): CB 41.301 41.301 41.824 -0.523 RESID 576 (D): H 8.173 8.173 8.581 -0.408 RESID 577 (P): HA 4.629 4.629 4.881 -0.252 RESID 577 (P): CA 63.212 63.212 63.199 0.013 RESID 577 (P): CB 31.806 31.806 32.403 -0.597 RESID 578 (S): N 114.986 114.986 115.285 -0.299 RESID 578 (S): HA 4.820 4.820 4.363 0.457 RESID 578 (S): C 176.301 176.301 175.380 0.921 RESID 578 (S): CA 58.054 58.054 60.388 -2.334 RESID 578 (S): CB 63.447 63.447 63.688 -0.241 RESID 578 (S): H 8.387 8.387 8.538 -0.151 RESID 579 (G): N 111.279 111.279 107.871 3.408 RESID 579 (G): C 175.262 175.262 172.537 2.725 RESID 579 (G): CA 44.935 44.935 44.336 0.599 RESID 579 (G): H 8.554 8.554 7.884 0.670 RESID 580 (D): N 121.402 121.402 120.610 0.792 RESID 580 (D): HA 4.700 4.700 4.572 0.128 RESID 580 (D): C 174.329 174.329 176.113 -1.784 RESID 580 (D): CA 53.845 53.845 55.048 -1.203 RESID 580 (D): CB 40.012 40.012 39.672 0.340 RESID 580 (D): H 8.386 8.386 8.556 -0.170 RESID 581 (S): N 115.668 115.668 116.710 -1.042 RESID 581 (S): HA 4.421 4.421 4.301 0.120 RESID 581 (S): C 176.108 176.108 173.913 2.195 RESID 581 (S): CA 58.054 58.054 59.135 -1.081 RESID 581 (S): CB 63.212 63.212 63.601 -0.389 RESID 581 (S): H 8.015 8.015 8.274 -0.259 RESID 582 (K): N 120.544 120.544 116.284 4.260 RESID 582 (K): HA 4.329 4.329 3.987 0.342 RESID 582 (K): C 174.302 174.302 175.250 -0.948 RESID 582 (K): CA 55.944 55.944 57.068 -1.124 RESID 582 (K): CB 30.868 30.868 29.586 1.282 RESID 582 (K): H 8.453 8.453 8.236 0.217 RESID 583 (L): N 119.514 119.514 115.372 4.142 RESID 583 (L): HA 4.458 4.458 4.556 -0.098 RESID 583 (L): C 176.924 176.924 175.777 1.147 RESID 583 (L): CA 54.303 54.303 54.971 -0.668 RESID 583 (L): CB 43.060 43.060 43.657 -0.597 RESID 583 (L): H 8.391 8.391 8.115 0.276 RESID 584 (Y): N 115.291 115.291 115.113 0.178 RESID 584 (Y): HA 5.714 5.714 5.611 0.103 RESID 584 (Y): C 175.675 175.675 173.684 1.991 RESID 584 (Y): CA 54.303 54.303 55.589 -1.286 RESID 584 (Y): CB 42.420 42.420 42.028 0.392 RESID 584 (Y): H 7.625 7.625 7.391 0.234 RESID 585 (R): N 120.321 120.321 121.650 -1.329 RESID 585 (R): HA 4.407 4.407 4.462 -0.055 RESID 585 (R): C 172.342 172.342 173.936 -1.594 RESID 585 (R): CA 53.376 53.376 54.382 -1.006 RESID 585 (R): CB 33.916 33.916 34.474 -0.558 RESID 585 (R): H 9.141 9.141 9.006 0.135 RESID 586 (L): N 129.013 129.013 128.366 0.647 RESID 586 (L): HA 4.768 4.768 4.725 0.043 RESID 586 (L): C 173.449 173.449 175.483 -2.034 RESID 586 (L): CA 52.438 52.438 53.541 -1.103 RESID 586 (L): CB 41.653 41.653 42.778 -1.125 RESID 586 (L): H 8.581 8.581 8.559 0.022 RESID 587 (H): N 127.447 127.447 126.070 1.377 RESID 587 (H): HA 4.650 4.650 4.834 -0.184 RESID 587 (H): C 175.512 175.512 173.437 2.075 RESID 587 (H): CA 55.544 55.544 55.229 0.315 RESID 587 (H): CB 29.930 29.930 30.486 -0.556 RESID 587 (H): H 9.132 9.132 8.833 0.299 RESID 588 (P): HA 4.441 4.441 4.278 0.163 RESID 588 (P): CA 62.509 62.509 63.795 -1.286 RESID 588 (P): CB 31.688 31.688 32.244 -0.556 RESID 589 (C): N 124.057 124.057 121.435 2.622 RESID 589 (C): HA 4.275 4.275 4.502 -0.227 RESID 589 (C): C 174.401 174.401 175.386 -0.985 RESID 589 (C): CA 58.289 58.289 58.694 -0.405 RESID 589 (C): CB 26.413 26.413 27.682 -1.269 RESID 589 (C): H 9.475 9.475 8.501 0.974 RESID 590 (R): N 130.942 130.942 127.879 3.063 RESID 590 (R): HA 4.689 4.689 4.408 0.281 RESID 590 (R): C 175.091 175.091 177.648 -2.557 RESID 590 (R): CA 55.241 55.241 57.064 -1.823 RESID 590 (R): CB 30.633 30.633 31.014 -0.381 RESID 590 (R): H 7.227 7.227 9.233 -2.006 RESID 591 (S): N 117.243 117.243 115.777 1.466 RESID 591 (S): HA 4.342 4.342 4.296 0.046 RESID 591 (S): C 178.367 178.367 174.896 3.471 RESID 591 (S): CA 59.695 59.695 60.724 -1.029 RESID 591 (S): CB 61.923 61.923 64.084 -2.161 RESID 591 (S): H 9.571 9.571 8.768 0.803 RESID 592 (L): N 121.308 121.308 116.654 4.654 RESID 592 (L): HA 4.778 4.778 4.755 0.023 RESID 592 (L): C 173.260 173.260 175.120 -1.860 RESID 592 (L): CA 52.846 52.846 53.656 -0.810 RESID 592 (L): CB 45.404 45.404 43.754 1.650 RESID 592 (L): H 7.369 7.369 7.301 0.068 RESID 593 (Q): N 122.109 122.109 119.830 2.279 RESID 593 (Q): HA 4.564 4.564 4.519 0.045 RESID 593 (Q): C 175.827 175.827 174.873 0.954 RESID 593 (Q): CA 54.303 54.303 55.383 -1.079 RESID 593 (Q): CB 26.882 26.882 28.523 -1.641 RESID 593 (Q): H 8.599 8.599 8.479 0.120 RESID 594 (I): N 118.085 118.085 120.246 -2.161 RESID 594 (I): HA 4.755 4.755 4.547 0.208 RESID 594 (I): C 175.093 175.093 174.503 0.590 RESID 594 (I): CA 58.831 58.831 58.626 0.206 RESID 594 (I): CB 42.591 42.591 41.074 1.517 RESID 594 (I): H 7.635 7.635 8.110 -0.475 RESID 595 (R): N 123.800 123.800 121.297 2.503 RESID 595 (R): HA 4.038 4.038 4.234 -0.196 RESID 595 (R): C 175.440 175.440 175.660 -0.220 RESID 595 (R): CA 56.386 56.386 56.500 -0.114 RESID 595 (R): CB 30.516 30.516 30.406 0.110 RESID 595 (R): H 9.075 9.075 8.296 0.779 RESID 596 (Q): N 124.290 124.290 123.171 1.119 RESID 596 (Q): HA 4.420 4.420 4.333 0.087 RESID 596 (Q): C 174.630 174.630 174.912 -0.282 RESID 596 (Q): CA 52.907 52.907 54.196 -1.289 RESID 596 (Q): CB 30.164 30.164 28.773 1.391 RESID 596 (Q): H 8.495 8.495 8.420 0.075 RESID 597 (Y): N 121.829 121.829 121.770 0.059 RESID 597 (Y): HA 4.767 4.767 4.122 0.645 RESID 597 (Y): C 175.453 175.453 177.056 -1.603 RESID 597 (Y): CA 57.467 57.467 58.417 -0.950 RESID 597 (Y): CB 38.839 38.839 38.483 0.356 RESID 597 (Y): H 7.966 7.966 8.110 -0.144 RESID 598 (A): N 129.272 129.272 125.943 3.329 RESID 598 (A): HA 4.191 4.191 4.016 0.175 RESID 598 (A): C 177.425 177.425 178.123 -0.698 RESID 598 (A): CA 54.040 54.040 54.786 -0.746 RESID 598 (A): CB 17.749 17.749 18.338 -0.589 RESID 598 (A): H 9.540 9.540 8.920 0.620 RESID 599 (Y): N 115.845 115.845 111.579 4.266 RESID 599 (Y): HA 4.560 4.560 4.397 0.163 RESID 599 (Y): C 173.276 173.276 175.846 -2.570 RESID 599 (Y): CA 58.172 58.172 58.816 -0.644 RESID 599 (Y): CB 36.432 36.432 37.763 -1.331 RESID 599 (Y): H 8.496 8.496 7.846 0.650 RESID 600 (L): N 120.764 120.764 117.605 3.159 RESID 600 (L): HA 4.260 4.260 4.406 -0.146 RESID 600 (L): C 176.164 176.164 178.230 -2.066 RESID 600 (L): CA 54.303 54.303 54.866 -0.563 RESID 600 (L): CB 41.419 41.419 41.564 -0.145 RESID 600 (L): H 7.299 7.299 7.621 -0.322 RESID 601 (S): N 114.419 114.419 113.144 1.275 RESID 601 (S): HA 4.418 4.418 4.414 0.004 RESID 601 (S): C 177.754 177.754 174.747 3.007 RESID 601 (S): CA 58.054 58.054 59.995 -1.940 RESID 601 (S): CB 63.212 63.212 64.118 -0.906 RESID 601 (S): H 7.896 7.896 7.875 0.021 RESID 602 (D): N 122.293 122.293 120.616 1.677 RESID 602 (D): HA 4.651 4.651 4.755 -0.104 RESID 602 (D): C 174.087 174.087 174.446 -0.359 RESID 602 (D): CA 53.845 53.845 53.550 0.296 RESID 602 (D): CB 40.481 40.481 42.914 -2.433 RESID 602 (D): H 8.257 8.257 7.608 0.649 RESID 603 (R): N 121.398 121.398 122.628 -1.230 RESID 603 (R): HA 4.454 4.454 4.656 -0.202 RESID 603 (R): C 176.111 176.111 175.771 0.340 RESID 603 (R): CA 55.241 55.241 55.508 -0.266 RESID 603 (R): CB 30.164 30.164 31.373 -1.209 RESID 603 (R): H 8.234 8.234 8.464 -0.230 N HA C CA CB H RESID 474 (K): 1.172 -0.215 -0.804 0.570 -2.013 0.390 RESID 475 (R): -0.300 -0.068 0.965 0.768 1.896 -0.093 RESID 476 (M): -0.728 0.226 -0.861 -1.687 -0.582 0.452 RESID 477 (K): -2.359 -0.035 0.238 0.323 1.859 -0.054 RESID 478 (V): 2.692 0.050 0.570 -0.611 -0.437 0.743 RESID 479 (K): 1.760 -0.066 -0.105 -0.871 -1.143 0.231 RESID 480 (H): 2.306 -0.075 0.581 -0.732 -2.772 -0.041 RESID 481 (D): ----- -0.133 -1.585 -1.486 -1.121 ----- RESID 482 (D): 0.329 0.240 -0.037 -0.610 -0.171 -0.228 RESID 483 (H): 0.766 0.619 2.493 -0.158 0.719 0.589 RESID 484 (Y): 2.093 0.035 6.260 -1.185 -0.593 -0.289 RESID 485 (E): -0.544 0.007 -1.551 -0.610 -0.480 0.178 RESID 486 (L): -0.674 -0.055 0.779 -0.723 0.663 0.003 RESID 487 (I): -2.492 0.558 -0.972 -1.791 -0.931 0.070 RESID 488 (V): 0.810 0.191 1.850 0.120 -0.772 0.857 RESID 489 (D): 0.913 0.099 -0.730 -0.246 -1.231 0.195 RESID 490 (G): -0.592 ----- 1.681 -0.332 ----- 0.095 RESID 491 (R): 0.429 0.162 -2.196 -1.678 0.885 0.199 RESID 492 (V): -1.058 0.355 -1.533 -0.268 0.824 -0.305 RESID 493 (Y): -1.226 0.009 -1.103 2.337 -0.160 0.340 RESID 494 (Y): 2.154 -0.516 -1.559 0.204 -1.462 0.144 RESID 495 (I): 2.591 -0.077 -0.617 -1.385 -4.133 -0.026 RESID 496 (C): 0.074 -0.041 -0.793 1.721 0.963 0.510 RESID 497 (I): 4.647 0.039 0.663 -1.376 1.823 0.279 RESID 498 (V): 3.606 0.176 -0.978 -1.681 0.996 1.034 RESID 499 (C): 5.113 0.282 2.160 0.441 3.079 0.442 RESID 500 (K): -0.960 0.226 0.337 0.304 -1.449 -0.048 RESID 501 (R): 1.606 -0.076 -0.125 2.260 -1.437 0.405 RESID 502 (S): -4.296 0.329 1.236 -1.742 0.565 -0.619 RESID 503 (Y): -0.580 0.389 -1.702 -0.206 0.479 0.514 RESID 504 (V): -1.798 0.425 0.708 -1.665 0.670 1.385 RESID 505 (C): -2.142 0.186 1.439 -1.018 7.020 -0.228 RESID 506 (L): 5.358 -0.225 -3.277 -1.428 -1.820 -0.096 RESID 507 (T): -1.814 -0.034 1.935 -2.003 -1.367 -0.164 RESID 508 (S): 0.219 0.110 2.388 -1.619 0.243 -0.197 RESID 509 (L): 3.781 -0.197 -0.911 -0.552 -2.633 -0.069 RESID 510 (R): 1.967 -0.075 -0.408 3.919 0.102 -0.322 RESID 511 (R): 2.612 0.219 0.793 -0.077 -0.312 -0.120 RESID 512 (H): -0.213 -0.022 0.783 -1.064 -2.729 0.054 RESID 513 (F): -2.758 -0.309 -0.498 -0.360 -0.021 0.098 RESID 514 (N): -4.780 0.678 -1.024 -0.598 1.594 0.988 RESID 515 (I): -4.064 -0.161 0.396 0.058 -0.331 0.121 RESID 516 (H): -4.415 0.213 -1.314 -3.642 -2.649 -0.372 RESID 517 (S): -1.155 0.061 1.670 -0.744 -0.787 0.071 RESID 518 (W): 1.727 -0.342 -1.646 -0.585 -0.810 1.627 RESID 519 (E): 2.669 -0.107 -1.026 0.770 -0.288 -0.028 RESID 520 (K): -1.290 0.182 3.238 -1.109 0.135 1.142 RESID 521 (K): -3.149 0.206 -0.667 0.205 2.102 0.037 RESID 522 (Y): -4.080 0.105 0.834 -0.511 -1.288 -0.516 RESID 523 (P): ----- -0.046 ----- -0.420 -0.887 ----- RESID 524 (C): 4.063 -0.054 0.783 2.716 -0.784 0.528 RESID 525 (R): 5.199 0.018 -1.339 0.609 -2.546 -0.102 RESID 526 (Y): 6.103 0.193 0.554 -0.353 -0.397 1.849 RESID 527 (C): 6.741 0.227 0.067 1.970 -1.540 0.669 RESID 528 (E): -3.658 0.293 -1.888 0.960 1.840 -0.009 RESID 529 (K): 3.600 -0.320 2.320 1.599 -0.775 0.938 RESID 530 (V): -2.339 0.044 -0.438 -0.591 0.149 -0.093 RESID 531 (F): -3.574 ----- -0.506 0.124 0.466 -0.703 RESID 532 (P): ----- 0.368 ----- -0.673 -2.018 ----- RESID 533 (L): 4.986 -0.175 -1.779 1.904 -1.038 -0.981 RESID 534 (A): 1.119 -0.581 -3.573 -0.220 0.950 -0.299 RESID 535 (E): 0.665 0.650 2.111 -0.527 ----- 0.808 RESID 536 (Y): -4.702 0.238 0.225 -2.446 -1.535 -1.661 RESID 537 (R): 0.481 -0.451 1.244 -0.864 -2.670 -0.352 RESID 538 (T): 3.006 -0.121 0.680 -1.065 -1.466 0.194 RESID 539 (K): -2.874 -0.009 -2.771 -1.623 0.133 -0.397 RESID 540 (H): -0.897 0.341 2.294 -1.022 -1.465 -0.639 RESID 541 (E): 2.428 0.316 -0.989 2.059 0.083 1.153 RESID 542 (I): -0.150 0.631 1.916 -3.840 -1.361 -0.231 RESID 543 (H): -0.451 0.045 1.169 0.194 -2.701 -0.129 RESID 544 (H): -0.246 -0.043 1.711 -0.247 7.162 -0.390 RESID 545 (T): -2.141 -0.284 2.008 -0.453 -1.822 0.476 RESID 546 (G): 3.304 ----- 3.857 -0.162 ----- 0.245 RESID 547 (E): 3.400 -0.214 -2.062 -0.102 -1.366 -0.325 RESID 548 (R): 2.138 -0.202 -1.677 -0.653 -0.407 0.188 RESID 549 (R): -1.287 -0.355 -0.153 0.165 0.374 0.815 RESID 550 (Y): -4.684 ----- 1.169 0.523 2.182 -0.230 RESID 551 (Q): 1.065 0.611 0.369 -1.089 0.103 0.649 RESID 552 (C): 3.199 -0.402 -0.291 0.122 1.102 0.604 RESID 553 (L): 5.690 -0.169 -0.475 -0.300 -2.200 -0.479 RESID 554 (A): 1.993 0.273 -0.781 -0.865 -2.296 0.515 RESID 555 (C): 1.213 0.293 2.893 0.464 1.866 0.177 RESID 556 (G): 4.848 ----- 1.312 0.504 ----- -0.237 RESID 557 (K): 1.349 0.157 -1.534 0.546 1.036 0.271 RESID 558 (S): -2.104 0.701 1.176 -1.001 -0.052 -0.248 RESID 559 (F): -2.918 0.035 -2.149 -0.240 2.249 0.572 RESID 560 (I): -1.406 0.198 1.304 -0.816 0.888 0.739 RESID 561 (N): 2.197 0.214 1.393 -0.491 0.081 -0.156 RESID 562 (Y): -1.496 ----- -4.143 -2.334 0.074 -0.124 RESID 563 (Q): 1.668 -0.101 -1.861 1.479 -2.158 0.162 RESID 564 (F): -1.208 0.356 2.033 -1.198 -0.154 0.122 RESID 565 (M): 0.664 0.384 0.881 0.190 ----- -0.548 RESID 566 (S): 1.500 -0.098 0.090 -0.584 -0.254 0.813 RESID 567 (S): -3.427 0.248 0.733 -0.687 -1.253 0.348 RESID 568 (H): -0.910 0.123 0.207 -0.560 -2.184 -0.574 RESID 569 (I): 0.606 -0.093 -2.048 1.286 -0.685 0.419 RESID 570 (K): -1.198 0.391 -0.327 -0.459 0.417 0.256 RESID 571 (S): -1.311 0.089 3.462 -1.638 -0.288 0.025 RESID 572 (V): 0.288 0.009 -0.719 -0.735 -0.496 0.466 RESID 573 (H): -3.058 0.444 1.380 -2.696 -3.003 -0.499 RESID 574 (S): 0.073 0.253 0.684 -1.731 0.061 -1.048 RESID 575 (Q): -1.956 0.054 -0.216 -1.018 1.119 0.042 RESID 576 (D): -0.941 -0.023 -1.919 -0.597 -0.523 -0.408 RESID 577 (P): ----- -0.252 ----- 0.013 -0.597 ----- RESID 578 (S): -0.299 0.457 0.921 -2.334 -0.241 -0.151 RESID 579 (G): 3.408 ----- 2.725 0.599 ----- 0.670 RESID 580 (D): 0.792 0.128 -1.784 -1.203 0.340 -0.170 RESID 581 (S): -1.042 0.120 2.195 -1.081 -0.389 -0.259 RESID 582 (K): 4.260 0.342 -0.948 -1.124 1.282 0.217 RESID 583 (L): 4.142 -0.098 1.147 -0.668 -0.597 0.276 RESID 584 (Y): 0.178 0.103 1.991 -1.286 0.392 0.234 RESID 585 (R): -1.329 -0.055 -1.594 -1.006 -0.558 0.135 RESID 586 (L): 0.647 0.043 -2.034 -1.103 -1.125 0.022 RESID 587 (H): 1.377 -0.184 2.075 0.315 -0.556 0.299 RESID 588 (P): ----- 0.163 ----- -1.286 -0.556 ----- RESID 589 (C): 2.622 -0.227 -0.985 -0.405 -1.269 0.974 RESID 590 (R): 3.063 0.281 -2.557 -1.823 -0.381 -2.006 RESID 591 (S): 1.466 0.046 3.471 -1.029 -2.161 0.803 RESID 592 (L): 4.654 0.023 -1.860 -0.810 1.650 0.068 RESID 593 (Q): 2.279 0.045 0.954 -1.079 -1.641 0.120 RESID 594 (I): -2.161 0.208 0.590 0.206 1.517 -0.475 RESID 595 (R): 2.503 -0.196 -0.220 -0.114 0.110 0.779 RESID 596 (Q): 1.119 0.087 -0.282 -1.289 1.391 0.075 RESID 597 (Y): 0.059 0.645 -1.603 -0.950 0.356 -0.144 RESID 598 (A): 3.329 0.175 -0.698 -0.746 -0.589 0.620 RESID 599 (Y): 4.266 0.163 -2.570 -0.644 -1.331 0.650 RESID 600 (L): 3.159 -0.146 -2.066 -0.563 -0.145 -0.322 RESID 601 (S): 1.275 0.004 3.007 -1.940 -0.906 0.021 RESID 602 (D): 1.677 -0.104 -0.359 0.296 -2.433 0.649 RESID 603 (R): -1.230 -0.202 0.340 -0.266 -1.209 -0.230 DATA CS_STAT_INFO N RMS: 2.674 ppm Count: 125 Average Difference: -0.550 +/- 2.627 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 132 Average Difference: -0.082 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.708 ppm Count: 126 Average Difference: -0.097 +/- 1.712 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 131 Average Difference: 0.470 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.638 ppm Count: 125 Average Difference: 0.304 +/- 1.616 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 125 Average Difference: -0.123 +/- 0.558 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 5.125 -0.310 RESID 473 (N): CA 52.204 52.204 52.331 -0.127 RESID 473 (N): CB 38.371 38.371 40.718 -2.347 RESID 474 (K): N 122.150 122.150 121.892 0.258 RESID 474 (K): HA 4.375 4.375 4.625 -0.250 RESID 474 (K): C 174.965 174.965 176.129 -1.164 RESID 474 (K): CA 55.944 55.944 56.360 -0.416 RESID 474 (K): CB 32.405 32.405 33.657 -1.252 RESID 474 (K): H 8.586 8.586 8.671 -0.085 RESID 475 (R): N 122.278 122.278 121.252 1.026 RESID 475 (R): HA 4.374 4.374 4.628 -0.254 RESID 475 (R): C 176.695 176.695 175.594 1.101 RESID 475 (R): CA 55.944 55.944 55.328 0.616 RESID 475 (R): CB 30.164 30.164 32.087 -1.923 RESID 475 (R): H 8.662 8.662 8.396 0.266 RESID 476 (M): N 122.046 122.046 122.801 -0.755 RESID 476 (M): HA 4.496 4.496 4.594 -0.098 RESID 476 (M): C 176.359 176.359 175.690 0.669 RESID 476 (M): CA 54.537 54.537 55.146 -0.609 RESID 476 (M): CB 32.509 32.509 32.370 0.139 RESID 476 (M): H 8.490 8.490 8.666 -0.176 RESID 477 (K): N 123.768 123.768 124.870 -1.102 RESID 477 (K): HA 4.384 4.384 4.529 -0.145 RESID 477 (K): C 176.015 176.015 174.965 1.050 RESID 477 (K): CA 55.834 55.834 56.647 -0.813 RESID 477 (K): CB 32.107 32.107 32.858 -0.752 RESID 477 (K): H 8.472 8.472 8.601 -0.129 RESID 478 (V): N 122.460 122.460 117.365 5.095 RESID 478 (V): HA 4.054 4.054 4.556 -0.502 RESID 478 (V): C 176.320 176.320 174.903 1.417 RESID 478 (V): CA 61.337 61.337 60.477 0.860 RESID 478 (V): CB 32.275 32.275 34.084 -1.809 RESID 478 (V): H 8.230 8.230 7.786 0.444 RESID 479 (K): N 126.119 126.119 120.486 5.633 RESID 479 (K): HA 4.365 4.365 4.531 -0.166 RESID 479 (K): C 175.605 175.605 174.500 1.105 RESID 479 (K): CA 55.006 55.006 55.145 -0.139 RESID 479 (K): CB 32.098 32.098 34.566 -2.468 RESID 479 (K): H 8.453 8.453 8.399 0.054 RESID 480 (H): N 121.065 121.065 119.420 1.645 RESID 480 (H): HA 4.713 4.713 4.805 -0.092 RESID 480 (H): C 175.937 175.937 174.535 1.402 RESID 480 (H): CA 54.537 54.537 55.273 -0.736 RESID 480 (H): CB 30.047 30.047 32.369 -2.322 RESID 480 (H): H 8.559 8.559 8.378 0.181 RESID 481 (D): HA 4.392 4.392 4.563 -0.171 RESID 481 (D): C 174.413 174.413 175.898 -1.485 RESID 481 (D): CA 52.907 52.907 54.636 -1.729 RESID 481 (D): CB 39.543 39.543 40.677 -1.134 RESID 482 (D): N 118.362 118.362 118.257 0.105 RESID 482 (D): HA 4.710 4.710 4.293 0.417 RESID 482 (D): C 175.104 175.104 174.924 0.180 RESID 482 (D): CA 53.376 53.376 53.792 -0.416 RESID 482 (D): CB 39.308 39.308 39.292 0.016 RESID 482 (D): H 8.216 8.216 8.407 -0.191 RESID 483 (H): N 113.578 113.578 112.556 1.022 RESID 483 (H): HA 5.886 5.886 5.303 0.583 RESID 483 (H): C 175.274 175.274 172.799 2.475 RESID 483 (H): CA 55.241 55.241 55.249 -0.008 RESID 483 (H): CB 32.040 32.040 31.383 0.657 RESID 483 (H): H 7.692 7.692 7.034 0.658 RESID 484 (Y): N 116.271 116.271 114.385 1.886 RESID 484 (Y): HA 5.003 5.003 4.958 0.045 RESID 484 (Y): C 180.038 180.038 173.734 6.304 RESID 484 (Y): CA 55.241 55.241 56.404 -1.163 RESID 484 (Y): CB 39.777 39.777 40.372 -0.595 RESID 484 (Y): H 8.493 8.493 8.749 -0.256 RESID 485 (E): N 120.840 120.840 121.345 -0.505 RESID 485 (E): HA 5.301 5.301 5.246 0.055 RESID 485 (E): C 174.101 174.101 175.731 -1.630 RESID 485 (E): CA 54.772 54.772 55.502 -0.730 RESID 485 (E): CB 31.337 31.337 31.596 -0.259 RESID 485 (E): H 8.873 8.873 8.704 0.169 RESID 486 (L): N 125.807 125.807 126.625 -0.818 RESID 486 (L): HA 4.762 4.762 4.806 -0.044 RESID 486 (L): C 175.613 175.613 174.784 0.829 RESID 486 (L): CA 53.645 53.645 54.469 -0.824 RESID 486 (L): CB 45.873 45.873 45.274 0.599 RESID 486 (L): H 8.957 8.957 9.016 -0.059 RESID 487 (I): N 125.332 125.332 127.747 -2.415 RESID 487 (I): HA 5.007 5.007 4.517 0.490 RESID 487 (I): C 174.543 174.543 175.381 -0.838 RESID 487 (I): CA 59.695 59.695 61.236 -1.541 RESID 487 (I): CB 37.433 37.433 38.331 -0.898 RESID 487 (I): H 8.549 8.549 8.418 0.131 RESID 488 (V): N 129.307 129.307 128.327 0.980 RESID 488 (V): HA 4.304 4.304 4.133 0.171 RESID 488 (V): C 176.678 176.678 175.235 1.443 RESID 488 (V): CA 60.868 60.868 60.511 0.357 RESID 488 (V): CB 33.681 33.681 34.002 -0.321 RESID 488 (V): H 9.456 9.456 8.703 0.753 RESID 489 (D): N 128.884 128.884 128.497 0.387 RESID 489 (D): HA 4.301 4.301 4.259 0.042 RESID 489 (D): C 176.084 176.084 176.806 -0.722 RESID 489 (D): CA 54.537 54.537 54.622 -0.085 RESID 489 (D): CB 39.074 39.074 40.372 -1.298 RESID 489 (D): H 9.144 9.144 8.830 0.314 RESID 490 (G): N 102.410 102.410 104.442 -2.032 RESID 490 (G): C 175.998 175.998 174.173 1.825 RESID 490 (G): CA 44.818 44.818 44.995 -0.177 RESID 490 (G): H 8.210 8.210 8.111 0.099 RESID 491 (R): N 122.605 122.605 122.156 0.449 RESID 491 (R): HA 4.597 4.597 4.422 0.175 RESID 491 (R): C 173.256 173.256 175.174 -1.918 RESID 491 (R): CA 53.610 53.610 55.173 -1.563 RESID 491 (R): CB 32.040 32.040 31.352 0.688 RESID 491 (R): H 7.938 7.938 7.640 0.298 RESID 492 (V): N 123.769 123.769 124.406 -0.637 RESID 492 (V): HA 4.128 4.128 3.769 0.359 RESID 492 (V): C 173.470 173.470 175.427 -1.957 RESID 492 (V): CA 62.210 62.210 62.677 -0.467 RESID 492 (V): CB 32.040 32.040 31.677 0.363 RESID 492 (V): H 8.157 8.157 8.444 -0.287 RESID 493 (Y): N 124.842 124.842 126.927 -2.085 RESID 493 (Y): HA 4.632 4.632 4.800 -0.168 RESID 493 (Y): C 174.288 174.288 175.248 -0.960 RESID 493 (Y): CA 56.308 56.308 53.891 2.417 RESID 493 (Y): CB 40.481 40.481 40.026 0.455 RESID 493 (Y): H 8.981 8.981 8.653 0.328 RESID 494 (Y): N 120.511 120.511 119.657 0.854 RESID 494 (Y): HA 4.763 4.763 5.188 -0.425 RESID 494 (Y): C 173.811 173.811 175.586 -1.775 RESID 494 (Y): CA 56.764 56.764 56.808 -0.044 RESID 494 (Y): CB 38.722 38.722 39.420 -0.699 RESID 494 (Y): H 9.235 9.235 9.088 0.147 RESID 495 (I): N 124.930 124.930 122.867 2.063 RESID 495 (I): HA 4.780 4.780 4.757 0.023 RESID 495 (I): C 174.764 174.764 175.551 -0.787 RESID 495 (I): CA 57.714 57.714 59.231 -1.517 RESID 495 (I): CB 36.729 36.729 40.409 -3.680 RESID 495 (I): H 9.136 9.136 9.180 -0.044 RESID 496 (C): N 127.535 127.535 127.691 -0.156 RESID 496 (C): HA 4.745 4.745 4.905 -0.160 RESID 496 (C): C 176.128 176.128 176.986 -0.858 RESID 496 (C): CA 60.574 60.574 58.860 1.714 RESID 496 (C): CB 29.227 29.227 27.892 1.335 RESID 496 (C): H 9.016 9.016 8.787 0.229 RESID 497 (I): N 129.645 129.645 126.227 3.418 RESID 497 (I): HA 4.176 4.176 4.212 -0.036 RESID 497 (I): C 177.925 177.925 177.016 0.909 RESID 497 (I): CA 63.447 63.447 64.450 -1.002 RESID 497 (I): CB 39.543 39.543 37.853 1.690 RESID 497 (I): H 8.295 8.295 8.393 -0.098 RESID 498 (V): N 123.791 123.791 121.777 2.014 RESID 498 (V): HA 3.939 3.939 3.709 0.230 RESID 498 (V): C 176.127 176.127 177.378 -1.251 RESID 498 (V): CA 64.619 64.619 65.299 -0.680 RESID 498 (V): CB 32.275 32.275 31.895 0.380 RESID 498 (V): H 8.993 8.993 8.363 0.630 RESID 499 (C): N 117.267 117.267 112.129 5.138 RESID 499 (C): HA 5.157 5.157 4.860 0.297 RESID 499 (C): C 177.106 177.106 175.061 2.045 RESID 499 (C): CA 57.820 57.820 57.156 0.664 RESID 499 (C): CB 31.571 31.571 29.202 2.369 RESID 499 (C): H 8.307 8.307 8.117 0.190 RESID 500 (K): N 117.950 117.950 119.124 -1.174 RESID 500 (K): HA 4.306 4.306 4.069 0.237 RESID 500 (K): C 175.869 175.869 175.416 0.453 RESID 500 (K): CA 57.585 57.585 57.244 0.341 RESID 500 (K): CB 28.289 28.289 29.732 -1.443 RESID 500 (K): H 8.169 8.169 8.197 -0.028 RESID 501 (R): N 121.270 121.270 119.590 1.680 RESID 501 (R): HA 4.090 4.090 4.206 -0.116 RESID 501 (R): C 175.587 175.587 175.695 -0.108 RESID 501 (R): CA 58.289 58.289 55.866 2.423 RESID 501 (R): CB 29.694 29.694 31.279 -1.585 RESID 501 (R): H 8.071 8.071 7.841 0.230 RESID 502 (S): N 112.997 112.997 117.672 -4.675 RESID 502 (S): HA 5.003 5.003 4.656 0.347 RESID 502 (S): C 174.417 174.417 173.052 1.365 RESID 502 (S): CA 55.475 55.475 57.233 -1.758 RESID 502 (S): CB 65.088 65.088 64.630 0.458 RESID 502 (S): H 7.553 7.553 8.224 -0.671 RESID 503 (Y): N 121.115 121.115 119.979 1.136 RESID 503 (Y): HA 4.996 4.996 4.648 0.348 RESID 503 (Y): C 173.707 173.707 175.723 -2.016 RESID 503 (Y): CA 57.585 57.585 57.704 -0.119 RESID 503 (Y): CB 42.244 42.244 42.068 0.176 RESID 503 (Y): H 8.958 8.958 8.135 0.823 RESID 504 (V): N 119.390 119.390 120.604 -1.214 RESID 504 (V): HA 4.376 4.376 4.026 0.350 RESID 504 (V): C 176.390 176.390 175.612 0.778 RESID 504 (V): CA 62.275 62.275 64.299 -2.024 RESID 504 (V): CB 33.025 33.025 32.420 0.605 RESID 504 (V): H 9.988 9.988 8.632 1.356 RESID 505 (C): N 113.800 113.800 116.127 -2.327 RESID 505 (C): HA 4.998 4.998 4.761 0.237 RESID 505 (C): C 176.603 176.603 175.022 1.581 RESID 505 (C): CA 56.647 56.647 57.706 -1.059 RESID 505 (C): CB 38.406 38.406 31.356 7.050 RESID 505 (C): H 7.518 7.518 7.755 -0.237 RESID 506 (L): N 129.535 129.535 124.351 5.184 RESID 506 (L): HA 3.325 3.325 3.508 -0.183 RESID 506 (L): C 174.727 174.727 177.757 -3.030 RESID 506 (L): CA 56.647 56.647 58.059 -1.412 RESID 506 (L): CB 39.308 39.308 41.200 -1.892 RESID 506 (L): H 8.602 8.602 8.713 -0.111 RESID 507 (T): N 108.833 108.833 110.066 -1.233 RESID 507 (T): HA 3.820 3.820 3.887 -0.067 RESID 507 (T): C 178.905 178.905 176.545 2.360 RESID 507 (T): CA 64.150 64.150 66.058 -1.908 RESID 507 (T): CB 66.260 66.260 68.009 -1.749 RESID 507 (T): H 8.087 8.087 8.152 -0.065 RESID 508 (S): N 119.009 119.009 118.811 0.198 RESID 508 (S): HA 4.123 4.123 4.029 0.094 RESID 508 (S): C 178.467 178.467 175.820 2.647 RESID 508 (S): CA 59.461 59.461 61.233 -1.772 RESID 508 (S): CB 62.978 62.978 62.806 0.172 RESID 508 (S): H 7.230 7.230 7.448 -0.218 RESID 509 (L): N 127.365 127.365 123.964 3.401 RESID 509 (L): HA 3.216 3.216 3.471 -0.255 RESID 509 (L): C 176.740 176.740 177.592 -0.852 RESID 509 (L): CA 57.351 57.351 58.078 -0.727 RESID 509 (L): CB 39.074 39.074 41.818 -2.744 RESID 509 (L): H 7.114 7.114 7.223 -0.109 RESID 510 (R): N 119.955 119.955 118.707 1.248 RESID 510 (R): HA 3.843 3.843 3.971 -0.128 RESID 510 (R): C 178.472 178.472 178.938 -0.466 RESID 510 (R): CA 61.766 61.766 58.668 3.098 RESID 510 (R): CB 28.992 28.992 29.256 -0.264 RESID 510 (R): H 8.100 8.100 8.487 -0.387 RESID 511 (R): N 120.947 120.947 118.735 2.212 RESID 511 (R): HA 4.078 4.078 3.881 0.197 RESID 511 (R): C 178.262 178.262 177.813 0.449 RESID 511 (R): CA 59.054 59.054 59.192 -0.138 RESID 511 (R): CB 29.695 29.695 29.902 -0.207 RESID 511 (R): H 7.802 7.802 7.874 -0.072 RESID 512 (H): N 116.820 116.820 117.671 -0.851 RESID 512 (H): HA 4.219 4.219 4.253 -0.034 RESID 512 (H): C 178.069 178.069 177.479 0.590 RESID 512 (H): CA 57.507 57.507 58.651 -1.143 RESID 512 (H): CB 27.390 27.390 30.141 -2.751 RESID 512 (H): H 7.809 7.809 7.786 0.023 RESID 513 (F): N 118.415 118.415 121.221 -2.806 RESID 513 (F): HA 3.620 3.620 4.004 -0.384 RESID 513 (F): C 176.026 176.026 176.531 -0.505 RESID 513 (F): CA 61.102 61.102 61.395 -0.293 RESID 513 (F): CB 38.996 38.996 39.036 -0.041 RESID 513 (F): H 8.898 8.898 8.972 -0.074 RESID 514 (N): N 114.080 114.080 118.495 -4.415 RESID 514 (N): HA 4.988 4.988 4.290 0.698 RESID 514 (N): C 176.236 176.236 176.376 -0.140 RESID 514 (N): CA 55.006 55.006 55.658 -0.652 RESID 514 (N): CB 40.129 40.129 38.526 1.603 RESID 514 (N): H 8.678 8.678 7.819 0.859 RESID 515 (I): N 114.035 114.035 117.503 -3.468 RESID 515 (I): HA 2.997 2.997 3.164 -0.167 RESID 515 (I): C 176.292 176.292 176.848 -0.556 RESID 515 (I): CA 63.447 63.447 63.287 0.160 RESID 515 (I): CB 37.198 37.198 37.505 -0.307 RESID 515 (I): H 7.919 7.919 7.733 0.186 RESID 516 (H): N 113.136 113.136 117.845 -4.709 RESID 516 (H): HA 4.767 4.767 4.579 0.188 RESID 516 (H): C 175.870 175.870 177.183 -1.313 RESID 516 (H): CA 54.542 54.542 58.229 -3.687 RESID 516 (H): CB 27.585 27.585 30.332 -2.747 RESID 516 (H): H 7.170 7.170 7.631 -0.461 RESID 517 (S): N 112.852 112.852 114.030 -1.178 RESID 517 (S): HA 4.359 4.359 4.280 0.079 RESID 517 (S): C 177.067 177.067 175.369 1.698 RESID 517 (S): CA 58.758 58.758 59.598 -0.840 RESID 517 (S): CB 63.447 63.447 64.216 -0.770 RESID 517 (S): H 7.886 7.886 7.911 -0.025 RESID 518 (W): N 122.824 122.824 120.216 2.608 RESID 518 (W): HA 4.005 4.005 4.400 -0.395 RESID 518 (W): C 175.133 175.133 176.612 -1.479 RESID 518 (W): CA 57.820 57.820 58.576 -0.756 RESID 518 (W): CB 25.710 25.710 26.511 -0.801 RESID 518 (W): H 9.274 9.274 7.440 1.834 RESID 519 (E): N 119.673 119.673 115.651 4.022 RESID 519 (E): HA 4.042 4.042 4.089 -0.047 RESID 519 (E): C 175.353 175.353 176.657 -1.304 RESID 519 (E): CA 58.758 58.758 58.251 0.507 RESID 519 (E): CB 29.695 29.695 29.963 -0.268 RESID 519 (E): H 7.828 7.828 7.979 -0.151 RESID 520 (K): N 118.358 118.358 119.259 -0.901 RESID 520 (K): HA 4.544 4.544 4.406 0.138 RESID 520 (K): C 178.036 178.036 174.437 3.599 RESID 520 (K): CA 53.845 53.845 54.974 -1.129 RESID 520 (K): CB 34.385 34.385 34.389 -0.004 RESID 520 (K): H 9.085 9.085 8.019 1.066 RESID 521 (K): N 118.859 118.859 122.354 -3.495 RESID 521 (K): HA 4.658 4.658 4.283 0.375 RESID 521 (K): C 175.168 175.168 175.909 -0.741 RESID 521 (K): CA 54.537 54.537 55.659 -1.122 RESID 521 (K): CB 35.323 35.323 33.739 1.584 RESID 521 (K): H 8.238 8.238 8.194 0.044 RESID 522 (Y): N 117.305 117.305 120.940 -3.635 RESID 522 (Y): HA 5.028 5.028 4.922 0.106 RESID 522 (Y): C 175.016 175.016 173.810 1.206 RESID 522 (Y): CA 54.537 54.537 55.035 -0.498 RESID 522 (Y): CB 37.198 37.198 38.130 -0.932 RESID 522 (Y): H 7.788 7.788 8.353 -0.565 RESID 523 (P): HA 5.026 5.026 4.859 0.167 RESID 523 (P): CA 61.806 61.806 62.630 -0.824 RESID 523 (P): CB 31.839 31.839 32.262 -0.423 RESID 524 (C): N 126.569 126.569 123.224 3.345 RESID 524 (C): HA 4.739 4.739 4.755 -0.016 RESID 524 (C): C 176.841 176.841 175.933 0.908 RESID 524 (C): CA 60.290 60.290 57.548 2.742 RESID 524 (C): CB 29.344 29.344 29.798 -0.454 RESID 524 (C): H 9.210 9.210 8.708 0.502 RESID 525 (R): N 130.294 130.294 124.731 5.563 RESID 525 (R): HA 4.285 4.285 4.164 0.121 RESID 525 (R): C 176.390 176.390 177.630 -1.240 RESID 525 (R): CA 58.043 58.043 57.271 0.772 RESID 525 (R): CB 27.576 27.576 29.912 -2.336 RESID 525 (R): H 9.724 9.724 9.538 0.186 RESID 526 (Y): N 122.622 122.622 116.192 6.430 RESID 526 (Y): HA 4.517 4.517 4.321 0.196 RESID 526 (Y): C 176.659 176.659 175.979 0.680 RESID 526 (Y): CA 58.054 58.054 58.153 -0.099 RESID 526 (Y): CB 37.628 37.628 38.026 -0.398 RESID 526 (Y): H 10.439 10.439 8.342 2.097 RESID 527 (C): N 122.873 122.873 115.926 6.947 RESID 527 (C): HA 5.153 5.153 4.864 0.289 RESID 527 (C): C 175.243 175.243 175.120 0.123 RESID 527 (C): CA 58.148 58.148 56.274 1.874 RESID 527 (C): CB 30.164 30.164 31.553 -1.389 RESID 527 (C): H 8.462 8.462 7.680 0.782 RESID 528 (E): N 115.906 115.906 119.168 -3.262 RESID 528 (E): HA 4.453 4.453 4.157 0.296 RESID 528 (E): C 173.484 173.484 175.508 -2.024 RESID 528 (E): CA 57.390 57.390 56.420 0.970 RESID 528 (E): CB 29.608 29.608 27.953 1.655 RESID 528 (E): H 8.704 8.704 8.673 0.031 RESID 529 (K): N 125.068 125.068 121.298 3.770 RESID 529 (K): HA 4.041 4.041 4.312 -0.271 RESID 529 (K): C 176.881 176.881 174.802 2.079 RESID 529 (K): CA 57.585 57.585 56.009 1.576 RESID 529 (K): CB 33.212 33.212 33.935 -0.723 RESID 529 (K): H 8.696 8.696 7.498 1.198 RESID 530 (V): N 119.525 119.525 122.724 -3.199 RESID 530 (V): HA 4.541 4.541 4.493 0.048 RESID 530 (V): C 175.118 175.118 175.533 -0.415 RESID 530 (V): CA 60.633 60.633 60.547 0.086 RESID 530 (V): CB 34.150 34.150 34.187 -0.037 RESID 530 (V): H 8.054 8.054 8.209 -0.155 RESID 531 (F): N 122.568 122.568 126.839 -4.271 RESID 531 (F): C 174.185 174.185 174.666 -0.481 RESID 531 (F): CA 55.586 55.586 55.512 0.074 RESID 531 (F): CB 41.184 41.184 40.266 0.918 RESID 531 (F): H 8.167 8.167 8.701 -0.534 RESID 532 (P): HA 4.359 4.359 4.072 0.287 RESID 532 (P): CA 62.216 62.216 62.952 -0.736 RESID 532 (P): CB 29.930 29.930 31.927 -1.997 RESID 533 (L): N 122.335 122.335 117.669 4.666 RESID 533 (L): HA 4.086 4.086 4.312 -0.226 RESID 533 (L): C 175.091 175.091 177.021 -1.930 RESID 533 (L): CA 55.006 55.006 53.208 1.798 RESID 533 (L): CB 43.529 43.529 44.553 -1.024 RESID 533 (L): H 6.587 6.587 7.562 -0.975 RESID 534 (A): N 126.722 126.722 126.280 0.442 RESID 534 (A): HA 2.993 2.993 3.499 -0.506 RESID 534 (A): C 175.439 175.439 178.623 -3.184 RESID 534 (A): CA 54.537 54.537 54.811 -0.274 RESID 534 (A): CB 18.452 18.452 17.334 1.118 RESID 534 (A): H 7.698 7.698 7.970 -0.272 RESID 535 (E): N 119.354 119.354 118.409 0.945 RESID 535 (E): HA 4.675 4.675 4.064 0.611 RESID 535 (E): C 180.126 180.126 178.489 1.637 RESID 535 (E): CA 58.526 58.526 59.104 -0.578 RESID 535 (E): H 9.535 9.535 8.763 0.772 RESID 536 (Y): N 114.592 114.592 120.223 -5.631 RESID 536 (Y): HA 4.368 4.368 4.128 0.240 RESID 536 (Y): C 178.004 178.004 177.869 0.135 RESID 536 (Y): CA 56.179 56.179 58.118 -1.940 RESID 536 (Y): CB 35.556 35.556 37.099 -1.543 RESID 536 (Y): H 6.552 6.552 7.986 -1.434 RESID 537 (R): N 119.820 119.820 119.766 0.054 RESID 537 (R): HA 3.209 3.209 3.564 -0.355 RESID 537 (R): C 179.469 179.469 178.298 1.171 RESID 537 (R): CA 59.131 59.131 60.061 -0.930 RESID 537 (R): CB 27.179 27.179 29.858 -2.679 RESID 537 (R): H 7.016 7.016 7.424 -0.408 RESID 538 (T): N 120.080 120.080 116.847 3.233 RESID 538 (T): HA 3.939 3.939 4.079 -0.140 RESID 538 (T): C 177.538 177.538 176.683 0.855 RESID 538 (T): CA 66.026 66.026 67.164 -1.138 RESID 538 (T): CB 66.964 66.964 68.540 -1.576 RESID 538 (T): H 8.410 8.410 8.196 0.214 RESID 539 (K): N 117.252 117.252 119.926 -2.674 RESID 539 (K): HA 4.054 4.054 4.029 0.025 RESID 539 (K): C 176.139 176.139 179.187 -3.048 RESID 539 (K): CA 57.116 57.116 59.111 -1.994 RESID 539 (K): CB 31.859 31.859 31.914 -0.055 RESID 539 (K): H 8.012 8.012 8.270 -0.258 RESID 540 (H): N 118.983 118.983 119.326 -0.343 RESID 540 (H): HA 4.548 4.548 4.278 0.270 RESID 540 (H): C 179.568 179.568 177.521 2.047 RESID 540 (H): CA 58.758 58.758 59.690 -0.932 RESID 540 (H): CB 28.260 28.260 29.936 -1.676 RESID 540 (H): H 7.536 7.536 8.180 -0.644 RESID 541 (E): N 122.073 122.073 119.789 2.284 RESID 541 (E): HA 4.215 4.215 4.270 -0.055 RESID 541 (E): C 177.829 177.829 178.875 -1.046 RESID 541 (E): CA 61.181 61.181 59.250 1.931 RESID 541 (E): CB 29.712 29.712 29.801 -0.089 RESID 541 (E): H 9.540 9.540 8.579 0.961 RESID 542 (I): N 121.307 121.307 120.202 1.105 RESID 542 (I): HA 4.335 4.335 3.794 0.541 RESID 542 (I): C 179.666 179.666 177.737 1.929 RESID 542 (I): CA 61.806 61.806 65.258 -3.452 RESID 542 (I): CB 36.729 36.729 38.167 -1.438 RESID 542 (I): H 8.275 8.275 8.519 -0.244 RESID 543 (H): N 118.514 118.514 117.555 0.959 RESID 543 (H): HA 4.257 4.257 4.293 -0.036 RESID 543 (H): C 178.283 178.283 176.849 1.434 RESID 543 (H): CA 58.758 58.758 58.576 0.182 RESID 543 (H): CB 26.882 26.882 29.750 -2.869 RESID 543 (H): H 7.744 7.744 7.404 0.340 RESID 544 (H): N 115.805 115.805 117.151 -1.346 RESID 544 (H): HA 4.317 4.317 4.355 -0.038 RESID 544 (H): C 178.058 178.058 177.063 0.995 RESID 544 (H): CA 58.054 58.054 58.664 -0.610 RESID 544 (H): CB 36.882 36.882 30.235 6.647 RESID 544 (H): H 7.537 7.537 7.786 -0.249 RESID 545 (T): N 109.469 109.469 108.922 0.547 RESID 545 (T): HA 4.184 4.184 4.181 0.003 RESID 545 (T): C 177.277 177.277 176.210 1.067 RESID 545 (T): CA 62.509 62.509 63.128 -0.619 RESID 545 (T): CB 68.839 68.839 69.712 -0.873 RESID 545 (T): H 7.991 7.991 7.936 0.055 RESID 546 (G): N 113.407 113.407 111.362 2.045 RESID 546 (G): C 177.501 177.501 173.876 3.625 RESID 546 (G): CA 44.935 44.935 45.540 -0.605 RESID 546 (G): H 8.530 8.530 7.874 0.656 RESID 547 (E): N 123.901 123.901 119.653 4.248 RESID 547 (E): HA 3.913 3.913 4.079 -0.166 RESID 547 (E): C 173.687 173.687 175.689 -2.002 RESID 547 (E): CA 56.413 56.413 56.957 -0.544 RESID 547 (E): CB 29.123 29.123 30.529 -1.406 RESID 547 (E): H 7.301 7.301 7.420 -0.119 RESID 548 (R): N 128.505 128.505 127.667 0.838 RESID 548 (R): HA 4.444 4.444 4.601 -0.157 RESID 548 (R): C 175.180 175.180 175.953 -0.773 RESID 548 (R): CA 55.059 55.059 54.447 0.612 RESID 548 (R): CB 29.227 29.227 28.100 1.127 RESID 548 (R): H 8.752 8.752 8.612 0.140 RESID 549 (R): N 121.815 121.815 118.993 2.822 RESID 549 (R): HA 4.205 4.205 4.189 0.016 RESID 549 (R): C 175.850 175.850 176.505 -0.655 RESID 549 (R): CA 57.350 57.350 58.575 -1.225 RESID 549 (R): CB 32.980 32.980 30.875 2.105 RESID 549 (R): H 9.440 9.440 7.976 1.464 RESID 550 (Y): N 116.087 116.087 119.377 -3.290 RESID 550 (Y): C 176.129 176.129 174.730 1.399 RESID 550 (Y): CA 58.169 58.169 57.705 0.464 RESID 550 (Y): CB 38.994 38.994 37.148 1.846 RESID 550 (Y): H 8.287 8.287 7.967 0.320 RESID 551 (Q): N 125.096 125.096 124.734 0.362 RESID 551 (Q): HA 5.275 5.275 5.131 0.144 RESID 551 (Q): C 175.080 175.080 174.781 0.299 RESID 551 (Q): CA 53.610 53.610 54.286 -0.676 RESID 551 (Q): CB 31.152 31.152 32.269 -1.117 RESID 551 (Q): H 9.656 9.656 9.141 0.515 RESID 552 (C): N 128.697 128.697 125.534 3.163 RESID 552 (C): HA 4.584 4.584 4.779 -0.195 RESID 552 (C): C 175.231 175.231 175.260 -0.029 RESID 552 (C): CA 59.461 59.461 60.087 -0.626 RESID 552 (C): CB 29.695 29.695 28.512 1.183 RESID 552 (C): H 9.427 9.427 9.275 0.152 RESID 553 (L): N 130.168 130.168 125.314 4.854 RESID 553 (L): HA 4.396 4.396 4.500 -0.104 RESID 553 (L): C 177.402 177.402 177.986 -0.584 RESID 553 (L): CA 55.710 55.710 56.077 -0.367 RESID 553 (L): CB 40.246 40.246 42.203 -1.956 RESID 553 (L): H 8.632 8.632 9.039 -0.407 RESID 554 (A): N 125.048 125.048 123.280 1.768 RESID 554 (A): HA 4.295 4.295 4.119 0.176 RESID 554 (A): C 177.657 177.657 178.130 -0.473 RESID 554 (A): CA 53.610 53.610 54.308 -0.698 RESID 554 (A): CB 16.577 16.577 18.813 -2.236 RESID 554 (A): H 8.847 8.847 8.224 0.623 RESID 555 (C): N 113.388 113.388 112.583 0.805 RESID 555 (C): HA 5.299 5.299 4.995 0.304 RESID 555 (C): C 178.854 178.854 175.859 2.995 RESID 555 (C): CA 57.820 57.820 57.260 0.560 RESID 555 (C): CB 31.665 31.665 29.496 2.169 RESID 555 (C): H 8.146 8.146 7.818 0.328 RESID 556 (G): N 114.264 114.264 109.814 4.450 RESID 556 (G): C 176.084 176.084 174.715 1.369 RESID 556 (G): CA 45.639 45.639 45.546 0.093 RESID 556 (G): H 8.104 8.104 8.495 -0.391 RESID 557 (K): N 123.318 123.318 121.202 2.116 RESID 557 (K): HA 4.110 4.110 4.111 -0.001 RESID 557 (K): C 174.300 174.300 175.595 -1.295 RESID 557 (K): CA 57.585 57.585 56.780 0.805 RESID 557 (K): CB 33.447 33.447 33.105 0.342 RESID 557 (K): H 8.043 8.043 7.579 0.464 RESID 558 (S): N 115.947 115.947 116.815 -0.868 RESID 558 (S): HA 5.661 5.661 5.087 0.574 RESID 558 (S): C 174.321 174.321 173.270 1.051 RESID 558 (S): CA 56.179 56.179 57.051 -0.872 RESID 558 (S): CB 65.088 65.088 65.168 -0.080 RESID 558 (S): H 7.864 7.864 8.134 -0.270 RESID 559 (F): N 117.815 117.815 121.968 -4.153 RESID 559 (F): HA 4.781 4.781 4.776 0.005 RESID 559 (F): C 173.632 173.632 175.865 -2.233 RESID 559 (F): CA 56.687 56.687 56.836 -0.149 RESID 559 (F): CB 44.232 44.232 41.789 2.443 RESID 559 (F): H 9.488 9.488 9.173 0.315 RESID 560 (I): N 118.092 118.092 119.605 -1.513 RESID 560 (I): HA 4.470 4.470 4.199 0.271 RESID 560 (I): C 175.986 175.986 175.314 0.672 RESID 560 (I): CA 62.040 62.040 63.264 -1.224 RESID 560 (I): CB 39.308 39.308 38.190 1.119 RESID 560 (I): H 9.306 9.306 8.458 0.848 RESID 561 (N): N 114.751 114.751 113.194 1.557 RESID 561 (N): HA 4.683 4.683 4.570 0.113 RESID 561 (N): C 175.350 175.350 173.900 1.450 RESID 561 (N): CA 50.797 50.797 51.845 -1.048 RESID 561 (N): CB 39.777 39.777 39.239 0.538 RESID 561 (N): H 7.387 7.387 7.535 -0.148 RESID 562 (Y): N 118.833 118.833 120.989 -2.156 RESID 562 (Y): C 172.730 172.730 176.833 -4.103 RESID 562 (Y): CA 59.907 59.907 61.820 -1.913 RESID 562 (Y): CB 38.480 38.480 38.257 0.223 RESID 562 (Y): H 8.243 8.243 8.183 0.060 RESID 563 (Q): N 119.525 119.525 118.308 1.217 RESID 563 (Q): HA 3.720 3.720 4.005 -0.285 RESID 563 (Q): C 176.326 176.326 178.297 -1.971 RESID 563 (Q): CA 61.102 61.102 59.649 1.453 RESID 563 (Q): CB 25.450 25.450 27.765 -2.315 RESID 563 (Q): H 8.524 8.524 8.356 0.168 RESID 564 (F): N 118.625 118.625 120.556 -1.931 RESID 564 (F): HA 4.427 4.427 4.129 0.298 RESID 564 (F): C 179.429 179.429 177.598 1.831 RESID 564 (F): CA 59.461 59.461 61.491 -2.030 RESID 564 (F): CB 38.488 38.488 38.893 -0.405 RESID 564 (F): H 8.904 8.904 9.131 -0.227 RESID 565 (M): N 120.996 120.996 120.167 0.829 RESID 565 (M): HA 3.720 3.720 3.188 0.532 RESID 565 (M): C 178.642 178.642 177.769 0.873 RESID 565 (M): CA 58.037 58.037 59.487 -1.450 RESID 565 (M): H 7.153 7.153 8.181 -1.028 RESID 566 (S): N 115.706 115.706 114.496 1.210 RESID 566 (S): HA 3.720 3.720 3.872 -0.152 RESID 566 (S): C 176.710 176.710 176.773 -0.063 RESID 566 (S): CA 60.633 60.633 61.356 -0.723 RESID 566 (S): CB 62.040 62.040 62.815 -0.775 RESID 566 (S): H 8.918 8.918 8.302 0.616 RESID 567 (S): N 114.335 114.335 117.370 -3.035 RESID 567 (S): HA 4.212 4.212 4.066 0.146 RESID 567 (S): C 176.849 176.849 176.788 0.061 RESID 567 (S): CA 60.868 60.868 61.582 -0.714 RESID 567 (S): CB 61.806 61.806 63.114 -1.308 RESID 567 (S): H 7.933 7.933 8.061 -0.128 RESID 568 (H): N 120.659 120.659 122.948 -2.289 RESID 568 (H): HA 4.327 4.327 4.344 -0.017 RESID 568 (H): C 177.652 177.652 177.641 0.011 RESID 568 (H): CA 58.992 58.992 59.235 -0.243 RESID 568 (H): CB 27.234 27.234 29.155 -1.921 RESID 568 (H): H 7.594 7.594 8.172 -0.578 RESID 569 (I): N 120.858 120.858 119.802 1.056 RESID 569 (I): HA 3.562 3.562 3.539 0.023 RESID 569 (I): C 175.925 175.925 178.277 -2.352 RESID 569 (I): CA 66.729 66.729 65.262 1.467 RESID 569 (I): CB 37.198 37.198 37.771 -0.573 RESID 569 (I): H 8.640 8.640 8.132 0.508 RESID 570 (K): N 118.876 118.876 120.009 -1.133 RESID 570 (K): HA 4.329 4.329 4.211 0.118 RESID 570 (K): C 178.927 178.927 179.219 -0.292 RESID 570 (K): CA 59.461 59.461 59.480 -0.019 RESID 570 (K): CB 32.743 32.743 32.654 0.089 RESID 570 (K): H 8.463 8.463 8.150 0.313 RESID 571 (S): N 112.612 112.612 113.839 -1.227 RESID 571 (S): HA 4.323 4.323 4.281 0.042 RESID 571 (S): C 179.258 179.258 176.126 3.132 RESID 571 (S): CA 59.930 59.930 61.401 -1.471 RESID 571 (S): CB 62.978 62.978 63.192 -0.214 RESID 571 (S): H 7.997 7.997 8.055 -0.058 RESID 572 (V): N 120.208 120.208 121.055 -0.847 RESID 572 (V): HA 3.789 3.789 3.791 -0.002 RESID 572 (V): C 176.245 176.245 177.018 -0.773 RESID 572 (V): CA 63.916 63.916 64.697 -0.781 RESID 572 (V): CB 31.337 31.337 32.306 -0.969 RESID 572 (V): H 8.615 8.615 8.185 0.430 RESID 573 (H): N 113.735 113.735 116.130 -2.395 RESID 573 (H): HA 5.102 5.102 4.700 0.402 RESID 573 (H): C 177.042 177.042 175.146 1.896 RESID 573 (H): CA 53.376 53.376 55.228 -1.852 RESID 573 (H): CB 28.210 28.210 30.368 -2.158 RESID 573 (H): H 7.067 7.067 7.457 -0.390 RESID 574 (S): N 112.537 112.537 113.906 -1.369 RESID 574 (S): HA 4.421 4.421 4.302 0.119 RESID 574 (S): C 174.525 174.525 173.743 0.782 RESID 574 (S): CA 58.054 58.054 59.571 -1.517 RESID 574 (S): CB 61.102 61.102 62.160 -1.058 RESID 574 (S): H 7.325 7.325 8.025 -0.700 RESID 575 (Q): N 117.032 117.032 117.742 -0.710 RESID 575 (Q): HA 4.659 4.659 4.514 0.145 RESID 575 (Q): C 173.993 173.993 173.380 0.613 RESID 575 (Q): CA 53.376 53.376 54.165 -0.789 RESID 575 (Q): CB 32.743 32.743 32.939 -0.196 RESID 575 (Q): H 7.480 7.480 7.277 0.203 RESID 576 (D): N 118.953 118.953 121.183 -2.230 RESID 576 (D): HA 4.992 4.992 4.953 0.039 RESID 576 (D): C 173.387 173.387 176.064 -2.677 RESID 576 (D): CA 50.094 50.094 50.071 0.023 RESID 576 (D): CB 41.301 41.301 42.068 -0.767 RESID 576 (D): H 8.173 8.173 8.548 -0.375 RESID 577 (P): HA 4.629 4.629 4.706 -0.077 RESID 577 (P): CA 63.212 63.212 63.937 -0.725 RESID 577 (P): CB 31.806 31.806 32.701 -0.895 RESID 578 (S): N 114.986 114.986 112.940 2.046 RESID 578 (S): HA 4.820 4.820 4.464 0.356 RESID 578 (S): C 176.301 176.301 175.782 0.519 RESID 578 (S): CA 58.054 58.054 58.766 -0.712 RESID 578 (S): CB 63.447 63.447 63.270 0.177 RESID 578 (S): H 8.387 8.387 8.100 0.287 RESID 579 (G): N 111.279 111.279 110.284 0.995 RESID 579 (G): C 175.262 175.262 173.650 1.612 RESID 579 (G): CA 44.935 44.935 45.024 -0.089 RESID 579 (G): H 8.554 8.554 7.448 1.106 RESID 580 (D): N 121.402 121.402 119.432 1.970 RESID 580 (D): HA 4.700 4.700 4.822 -0.122 RESID 580 (D): C 174.329 174.329 176.838 -2.509 RESID 580 (D): CA 53.845 53.845 53.679 0.166 RESID 580 (D): CB 40.012 40.012 40.364 -0.352 RESID 580 (D): H 8.386 8.386 8.299 0.087 RESID 581 (S): N 115.668 115.668 116.769 -1.101 RESID 581 (S): HA 4.421 4.421 4.355 0.066 RESID 581 (S): C 176.108 176.108 174.643 1.465 RESID 581 (S): CA 58.054 58.054 59.020 -0.966 RESID 581 (S): CB 63.212 63.212 64.235 -1.023 RESID 581 (S): H 8.015 8.015 8.174 -0.159 RESID 582 (K): N 120.544 120.544 120.126 0.418 RESID 582 (K): HA 4.329 4.329 3.937 0.392 RESID 582 (K): C 174.302 174.302 175.133 -0.831 RESID 582 (K): CA 55.944 55.944 56.935 -0.991 RESID 582 (K): CB 30.868 30.868 29.516 1.352 RESID 582 (K): H 8.453 8.453 8.506 -0.053 RESID 583 (L): N 119.514 119.514 119.068 0.446 RESID 583 (L): HA 4.458 4.458 4.441 0.017 RESID 583 (L): C 176.924 176.924 174.781 2.143 RESID 583 (L): CA 54.303 54.303 54.137 0.166 RESID 583 (L): CB 43.060 43.060 42.332 0.728 RESID 583 (L): H 8.391 8.391 8.532 -0.141 RESID 584 (Y): N 115.291 115.291 114.232 1.059 RESID 584 (Y): HA 5.714 5.714 5.453 0.261 RESID 584 (Y): C 175.675 175.675 173.601 2.074 RESID 584 (Y): CA 54.303 54.303 55.153 -0.850 RESID 584 (Y): CB 42.420 42.420 41.745 0.675 RESID 584 (Y): H 7.625 7.625 6.972 0.653 RESID 585 (R): N 120.321 120.321 120.835 -0.514 RESID 585 (R): HA 4.407 4.407 4.644 -0.237 RESID 585 (R): C 172.342 172.342 173.934 -1.592 RESID 585 (R): CA 53.376 53.376 54.741 -1.365 RESID 585 (R): CB 33.916 33.916 34.663 -0.747 RESID 585 (R): H 9.141 9.141 8.980 0.161 RESID 586 (L): N 129.013 129.013 128.897 0.116 RESID 586 (L): HA 4.768 4.768 4.639 0.129 RESID 586 (L): C 173.449 173.449 175.400 -1.951 RESID 586 (L): CA 52.438 52.438 53.970 -1.532 RESID 586 (L): CB 41.653 41.653 42.122 -0.469 RESID 586 (L): H 8.581 8.581 8.657 -0.076 RESID 587 (H): N 127.447 127.447 127.326 0.121 RESID 587 (H): HA 4.650 4.650 4.733 -0.083 RESID 587 (H): C 175.512 175.512 173.610 1.902 RESID 587 (H): CA 55.544 55.544 54.959 0.585 RESID 587 (H): CB 29.930 29.930 30.077 -0.147 RESID 587 (H): H 9.132 9.132 8.458 0.674 RESID 588 (P): HA 4.441 4.441 4.291 0.150 RESID 588 (P): CA 62.509 62.509 63.372 -0.863 RESID 588 (P): CB 31.688 31.688 32.280 -0.592 RESID 589 (C): N 124.057 124.057 123.145 0.912 RESID 589 (C): HA 4.275 4.275 4.480 -0.205 RESID 589 (C): C 174.401 174.401 175.165 -0.764 RESID 589 (C): CA 58.289 58.289 58.178 0.111 RESID 589 (C): CB 26.413 26.413 27.677 -1.264 RESID 589 (C): H 9.475 9.475 8.568 0.907 RESID 590 (R): N 130.942 130.942 127.728 3.214 RESID 590 (R): HA 4.689 4.689 4.557 0.132 RESID 590 (R): C 175.091 175.091 177.311 -2.220 RESID 590 (R): CA 55.241 55.241 56.103 -0.862 RESID 590 (R): CB 30.633 30.633 30.702 -0.069 RESID 590 (R): H 7.227 7.227 8.754 -1.527 RESID 591 (S): N 117.243 117.243 114.177 3.066 RESID 591 (S): HA 4.342 4.342 4.346 -0.004 RESID 591 (S): C 178.367 178.367 174.514 3.853 RESID 591 (S): CA 59.695 59.695 60.795 -1.100 RESID 591 (S): CB 61.923 61.923 63.672 -1.748 RESID 591 (S): H 9.571 9.571 8.856 0.715 RESID 592 (L): N 121.308 121.308 118.522 2.786 RESID 592 (L): HA 4.778 4.778 4.590 0.188 RESID 592 (L): C 173.260 173.260 176.304 -3.044 RESID 592 (L): CA 52.846 52.846 53.803 -0.957 RESID 592 (L): CB 45.404 45.404 43.398 2.006 RESID 592 (L): H 7.369 7.369 7.579 -0.210 RESID 593 (Q): N 122.109 122.109 120.406 1.703 RESID 593 (Q): HA 4.564 4.564 4.578 -0.014 RESID 593 (Q): C 175.827 175.827 174.873 0.954 RESID 593 (Q): CA 54.303 54.303 55.448 -1.145 RESID 593 (Q): CB 26.882 26.882 27.588 -0.706 RESID 593 (Q): H 8.599 8.599 8.559 0.040 RESID 594 (I): N 118.085 118.085 119.546 -1.461 RESID 594 (I): HA 4.755 4.755 4.581 0.174 RESID 594 (I): C 175.093 175.093 174.469 0.624 RESID 594 (I): CA 58.831 58.831 59.603 -0.772 RESID 594 (I): CB 42.591 42.591 40.606 1.985 RESID 594 (I): H 7.635 7.635 7.959 -0.324 RESID 595 (R): N 123.800 123.800 121.173 2.627 RESID 595 (R): HA 4.038 4.038 4.342 -0.304 RESID 595 (R): C 175.440 175.440 175.790 -0.350 RESID 595 (R): CA 56.386 56.386 55.778 0.608 RESID 595 (R): CB 30.516 30.516 30.653 -0.137 RESID 595 (R): H 9.075 9.075 8.215 0.860 RESID 596 (Q): N 124.290 124.290 122.380 1.910 RESID 596 (Q): HA 4.420 4.420 4.393 0.027 RESID 596 (Q): C 174.630 174.630 175.008 -0.378 RESID 596 (Q): CA 52.907 52.907 54.491 -1.584 RESID 596 (Q): CB 30.164 30.164 28.939 1.226 RESID 596 (Q): H 8.495 8.495 8.429 0.066 RESID 597 (Y): N 121.829 121.829 122.209 -0.380 RESID 597 (Y): HA 4.767 4.767 4.253 0.514 RESID 597 (Y): C 175.453 175.453 177.030 -1.577 RESID 597 (Y): CA 57.467 57.467 58.250 -0.783 RESID 597 (Y): CB 38.839 38.839 38.777 0.062 RESID 597 (Y): H 7.966 7.966 8.368 -0.402 RESID 598 (A): N 129.272 129.272 127.258 2.014 RESID 598 (A): HA 4.191 4.191 4.076 0.115 RESID 598 (A): C 177.425 177.425 177.931 -0.506 RESID 598 (A): CA 54.040 54.040 54.425 -0.385 RESID 598 (A): CB 17.749 17.749 18.479 -0.730 RESID 598 (A): H 9.540 9.540 8.971 0.569 RESID 599 (Y): N 115.845 115.845 113.677 2.168 RESID 599 (Y): HA 4.560 4.560 4.472 0.088 RESID 599 (Y): C 173.276 173.276 176.001 -2.725 RESID 599 (Y): CA 58.172 58.172 58.404 -0.232 RESID 599 (Y): CB 36.432 36.432 37.774 -1.342 RESID 599 (Y): H 8.496 8.496 8.008 0.488 RESID 600 (L): N 120.764 120.764 118.308 2.456 RESID 600 (L): HA 4.260 4.260 4.147 0.113 RESID 600 (L): C 176.164 176.164 178.476 -2.312 RESID 600 (L): CA 54.303 54.303 55.243 -0.940 RESID 600 (L): CB 41.419 41.419 41.101 0.318 RESID 600 (L): H 7.299 7.299 7.323 -0.024 RESID 601 (S): N 114.419 114.419 114.593 -0.174 RESID 601 (S): HA 4.418 4.418 4.249 0.169 RESID 601 (S): C 177.754 177.754 174.656 3.098 RESID 601 (S): CA 58.054 58.054 60.560 -2.506 RESID 601 (S): CB 63.212 63.212 63.782 -0.570 RESID 601 (S): H 7.896 7.896 7.616 0.280 RESID 602 (D): N 122.293 122.293 118.243 4.050 RESID 602 (D): HA 4.651 4.651 4.785 -0.134 RESID 602 (D): C 174.087 174.087 175.064 -0.977 RESID 602 (D): CA 53.845 53.845 53.284 0.561 RESID 602 (D): CB 40.481 40.481 42.762 -2.281 RESID 602 (D): H 8.257 8.257 7.690 0.567 RESID 603 (R): N 121.398 121.398 125.248 -3.850 RESID 603 (R): HA 4.454 4.454 4.242 0.212 RESID 603 (R): C 176.111 176.111 176.161 -0.050 RESID 603 (R): CA 55.241 55.241 57.206 -1.965 RESID 603 (R): CB 30.164 30.164 30.653 -0.489 RESID 603 (R): H 8.234 8.234 8.607 -0.373 N HA C CA CB H RESID 474 (K): 0.258 -0.250 -1.164 -0.416 -1.252 -0.085 RESID 475 (R): 1.026 -0.254 1.101 0.616 -1.923 0.266 RESID 476 (M): -0.755 -0.098 0.669 -0.609 0.139 -0.176 RESID 477 (K): -1.102 -0.145 1.050 -0.813 -0.752 -0.129 RESID 478 (V): 5.095 -0.502 1.417 0.860 -1.809 0.444 RESID 479 (K): 5.633 -0.166 1.105 -0.139 -2.468 0.054 RESID 480 (H): 1.645 -0.092 1.402 -0.736 -2.322 0.181 RESID 481 (D): ----- -0.171 -1.485 -1.729 -1.134 ----- RESID 482 (D): 0.105 0.417 0.180 -0.416 0.016 -0.191 RESID 483 (H): 1.022 0.583 2.475 -0.008 0.657 0.658 RESID 484 (Y): 1.886 0.045 6.304 -1.163 -0.595 -0.256 RESID 485 (E): -0.505 0.055 -1.630 -0.730 -0.259 0.169 RESID 486 (L): -0.818 -0.044 0.829 -0.824 0.599 -0.059 RESID 487 (I): -2.415 0.490 -0.838 -1.541 -0.898 0.131 RESID 488 (V): 0.980 0.171 1.443 0.357 -0.321 0.753 RESID 489 (D): 0.387 0.042 -0.722 -0.085 -1.298 0.314 RESID 490 (G): -2.032 ----- 1.825 -0.177 ----- 0.099 RESID 491 (R): 0.449 0.175 -1.918 -1.563 0.688 0.298 RESID 492 (V): -0.637 0.359 -1.957 -0.467 0.363 -0.287 RESID 493 (Y): -2.085 -0.168 -0.960 2.417 0.455 0.328 RESID 494 (Y): 0.854 -0.425 -1.775 -0.044 -0.699 0.147 RESID 495 (I): 2.063 0.023 -0.787 -1.517 -3.680 -0.044 RESID 496 (C): -0.156 -0.160 -0.858 1.714 1.335 0.229 RESID 497 (I): 3.418 -0.036 0.909 -1.002 1.690 -0.098 RESID 498 (V): 2.014 0.230 -1.251 -0.680 0.380 0.630 RESID 499 (C): 5.138 0.297 2.045 0.664 2.369 0.190 RESID 500 (K): -1.174 0.237 0.453 0.341 -1.443 -0.028 RESID 501 (R): 1.680 -0.116 -0.108 2.423 -1.585 0.230 RESID 502 (S): -4.675 0.347 1.365 -1.758 0.458 -0.671 RESID 503 (Y): 1.136 0.348 -2.016 -0.119 0.176 0.823 RESID 504 (V): -1.214 0.350 0.778 -2.024 0.605 1.356 RESID 505 (C): -2.327 0.237 1.581 -1.059 7.050 -0.237 RESID 506 (L): 5.184 -0.183 -3.030 -1.412 -1.892 -0.111 RESID 507 (T): -1.233 -0.067 2.360 -1.908 -1.749 -0.065 RESID 508 (S): 0.198 0.094 2.647 -1.772 0.172 -0.218 RESID 509 (L): 3.401 -0.255 -0.852 -0.727 -2.744 -0.109 RESID 510 (R): 1.248 -0.128 -0.466 3.098 -0.264 -0.387 RESID 511 (R): 2.212 0.197 0.449 -0.138 -0.207 -0.072 RESID 512 (H): -0.851 -0.034 0.590 -1.143 -2.751 0.023 RESID 513 (F): -2.806 -0.384 -0.505 -0.293 -0.041 -0.074 RESID 514 (N): -4.415 0.698 -0.140 -0.652 1.603 0.859 RESID 515 (I): -3.468 -0.167 -0.556 0.160 -0.307 0.186 RESID 516 (H): -4.709 0.188 -1.313 -3.687 -2.747 -0.461 RESID 517 (S): -1.178 0.079 1.698 -0.840 -0.770 -0.025 RESID 518 (W): 2.608 -0.395 -1.479 -0.756 -0.801 1.834 RESID 519 (E): 4.022 -0.047 -1.304 0.507 -0.268 -0.151 RESID 520 (K): -0.901 0.138 3.599 -1.129 -0.004 1.066 RESID 521 (K): -3.495 0.375 -0.741 -1.122 1.584 0.044 RESID 522 (Y): -3.635 0.106 1.206 -0.498 -0.932 -0.565 RESID 523 (P): ----- 0.167 ----- -0.824 -0.423 ----- RESID 524 (C): 3.345 -0.016 0.908 2.742 -0.454 0.502 RESID 525 (R): 5.563 0.121 -1.240 0.772 -2.336 0.186 RESID 526 (Y): 6.430 0.196 0.680 -0.099 -0.398 2.097 RESID 527 (C): 6.947 0.289 0.123 1.874 -1.389 0.782 RESID 528 (E): -3.262 0.296 -2.024 0.970 1.655 0.031 RESID 529 (K): 3.770 -0.271 2.079 1.576 -0.723 1.198 RESID 530 (V): -3.199 0.048 -0.415 0.086 -0.037 -0.155 RESID 531 (F): -4.271 ----- -0.481 0.074 0.918 -0.534 RESID 532 (P): ----- 0.287 ----- -0.736 -1.997 ----- RESID 533 (L): 4.666 -0.226 -1.930 1.798 -1.024 -0.975 RESID 534 (A): 0.442 -0.506 -3.184 -0.274 1.118 -0.272 RESID 535 (E): 0.945 0.611 1.637 -0.578 ----- 0.772 RESID 536 (Y): -5.631 0.240 0.135 -1.940 -1.543 -1.434 RESID 537 (R): 0.054 -0.355 1.171 -0.930 -2.679 -0.408 RESID 538 (T): 3.233 -0.140 0.855 -1.138 -1.576 0.214 RESID 539 (K): -2.674 0.025 -3.048 -1.994 -0.055 -0.258 RESID 540 (H): -0.343 0.270 2.047 -0.932 -1.676 -0.644 RESID 541 (E): 2.284 -0.055 -1.046 1.931 -0.089 0.961 RESID 542 (I): 1.105 0.541 1.929 -3.452 -1.438 -0.244 RESID 543 (H): 0.959 -0.036 1.434 0.182 -2.869 0.340 RESID 544 (H): -1.346 -0.038 0.995 -0.610 6.647 -0.249 RESID 545 (T): 0.547 0.003 1.067 -0.619 -0.873 0.055 RESID 546 (G): 2.045 ----- 3.625 -0.605 ----- 0.656 RESID 547 (E): 4.248 -0.166 -2.002 -0.544 -1.406 -0.119 RESID 548 (R): 0.838 -0.157 -0.773 0.612 1.127 0.140 RESID 549 (R): 2.822 0.016 -0.655 -1.225 2.105 1.464 RESID 550 (Y): -3.290 ----- 1.399 0.464 1.846 0.320 RESID 551 (Q): 0.362 0.144 0.299 -0.676 -1.117 0.515 RESID 552 (C): 3.163 -0.195 -0.029 -0.626 1.183 0.152 RESID 553 (L): 4.854 -0.104 -0.584 -0.367 -1.956 -0.407 RESID 554 (A): 1.768 0.176 -0.473 -0.698 -2.236 0.623 RESID 555 (C): 0.805 0.304 2.995 0.560 2.169 0.328 RESID 556 (G): 4.450 ----- 1.369 0.093 ----- -0.391 RESID 557 (K): 2.116 -0.001 -1.295 0.805 0.342 0.464 RESID 558 (S): -0.868 0.574 1.051 -0.872 -0.080 -0.270 RESID 559 (F): -4.153 0.005 -2.233 -0.149 2.443 0.315 RESID 560 (I): -1.513 0.271 0.672 -1.224 1.119 0.848 RESID 561 (N): 1.557 0.113 1.450 -1.048 0.538 -0.148 RESID 562 (Y): -2.156 ----- -4.103 -1.913 0.223 0.060 RESID 563 (Q): 1.217 -0.285 -1.971 1.453 -2.315 0.168 RESID 564 (F): -1.931 0.298 1.831 -2.030 -0.405 -0.227 RESID 565 (M): 0.829 0.532 0.873 -1.450 ----- -1.028 RESID 566 (S): 1.210 -0.152 -0.063 -0.723 -0.775 0.616 RESID 567 (S): -3.035 0.146 0.061 -0.714 -1.308 -0.128 RESID 568 (H): -2.289 -0.017 0.011 -0.243 -1.921 -0.578 RESID 569 (I): 1.056 0.023 -2.352 1.467 -0.573 0.508 RESID 570 (K): -1.133 0.118 -0.292 -0.019 0.089 0.313 RESID 571 (S): -1.227 0.042 3.132 -1.471 -0.214 -0.058 RESID 572 (V): -0.847 -0.002 -0.773 -0.781 -0.969 0.430 RESID 573 (H): -2.395 0.402 1.896 -1.852 -2.158 -0.390 RESID 574 (S): -1.369 0.119 0.782 -1.517 -1.058 -0.700 RESID 575 (Q): -0.710 0.145 0.613 -0.789 -0.196 0.203 RESID 576 (D): -2.230 0.039 -2.677 0.023 -0.767 -0.375 RESID 577 (P): ----- -0.077 ----- -0.725 -0.895 ----- RESID 578 (S): 2.046 0.356 0.519 -0.712 0.177 0.287 RESID 579 (G): 0.995 ----- 1.612 -0.089 ----- 1.106 RESID 580 (D): 1.970 -0.122 -2.509 0.166 -0.352 0.087 RESID 581 (S): -1.101 0.066 1.465 -0.966 -1.023 -0.159 RESID 582 (K): 0.418 0.392 -0.831 -0.991 1.352 -0.053 RESID 583 (L): 0.446 0.017 2.143 0.166 0.728 -0.141 RESID 584 (Y): 1.059 0.261 2.074 -0.850 0.675 0.653 RESID 585 (R): -0.514 -0.237 -1.592 -1.365 -0.747 0.161 RESID 586 (L): 0.116 0.129 -1.951 -1.532 -0.469 -0.076 RESID 587 (H): 0.121 -0.083 1.902 0.585 -0.147 0.674 RESID 588 (P): ----- 0.150 ----- -0.863 -0.592 ----- RESID 589 (C): 0.912 -0.205 -0.764 0.111 -1.264 0.907 RESID 590 (R): 3.214 0.132 -2.220 -0.862 -0.069 -1.527 RESID 591 (S): 3.066 -0.004 3.853 -1.100 -1.748 0.715 RESID 592 (L): 2.786 0.188 -3.044 -0.957 2.006 -0.210 RESID 593 (Q): 1.703 -0.014 0.954 -1.145 -0.706 0.040 RESID 594 (I): -1.461 0.174 0.624 -0.772 1.985 -0.324 RESID 595 (R): 2.627 -0.304 -0.350 0.608 -0.137 0.860 RESID 596 (Q): 1.910 0.027 -0.378 -1.584 1.226 0.066 RESID 597 (Y): -0.380 0.514 -1.577 -0.783 0.062 -0.402 RESID 598 (A): 2.014 0.115 -0.506 -0.385 -0.730 0.569 RESID 599 (Y): 2.168 0.088 -2.725 -0.232 -1.342 0.488 RESID 600 (L): 2.456 0.113 -2.312 -0.940 0.318 -0.024 RESID 601 (S): -0.174 0.169 3.098 -2.506 -0.570 0.280 RESID 602 (D): 4.050 -0.134 -0.977 0.561 -2.281 0.567 RESID 603 (R): -3.850 0.212 -0.050 -1.965 -0.489 -0.373 DATA CS_STAT_INFO N RMS: 2.630 ppm Count: 125 Average Difference: -0.459 +/- 2.600 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 132 Average Difference: -0.074 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.734 ppm Count: 126 Average Difference: -0.092 +/- 1.739 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 131 Average Difference: 0.458 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.599 ppm Count: 125 Average Difference: 0.340 +/- 1.569 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 125 Average Difference: -0.130 +/- 0.556 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 4.894 -0.079 RESID 473 (N): CA 52.204 52.204 52.139 0.065 RESID 473 (N): CB 38.371 38.371 39.252 -0.881 RESID 474 (K): N 122.150 122.150 119.841 2.309 RESID 474 (K): HA 4.375 4.375 4.370 0.005 RESID 474 (K): C 174.965 174.965 176.194 -1.229 RESID 474 (K): CA 55.944 55.944 56.380 -0.436 RESID 474 (K): CB 32.405 32.405 33.060 -0.656 RESID 474 (K): H 8.586 8.586 8.377 0.209 RESID 475 (R): N 122.278 122.278 121.111 1.167 RESID 475 (R): HA 4.374 4.374 4.490 -0.116 RESID 475 (R): C 176.695 176.695 175.559 1.136 RESID 475 (R): CA 55.944 55.944 55.979 -0.035 RESID 475 (R): CB 30.164 30.164 32.875 -2.711 RESID 475 (R): H 8.662 8.662 8.476 0.186 RESID 476 (M): N 122.046 122.046 124.057 -2.011 RESID 476 (M): HA 4.496 4.496 4.637 -0.141 RESID 476 (M): C 176.359 176.359 175.747 0.612 RESID 476 (M): CA 54.537 54.537 55.423 -0.886 RESID 476 (M): CB 32.509 32.509 31.680 0.829 RESID 476 (M): H 8.490 8.490 8.685 -0.195 RESID 477 (K): N 123.768 123.768 121.304 2.464 RESID 477 (K): HA 4.384 4.384 4.494 -0.110 RESID 477 (K): C 176.015 176.015 174.877 1.138 RESID 477 (K): CA 55.834 55.834 56.639 -0.805 RESID 477 (K): CB 32.107 32.107 31.353 0.754 RESID 477 (K): H 8.472 8.472 8.478 -0.006 RESID 478 (V): N 122.460 122.460 118.053 4.407 RESID 478 (V): HA 4.054 4.054 4.444 -0.390 RESID 478 (V): C 176.320 176.320 174.698 1.622 RESID 478 (V): CA 61.337 61.337 60.386 0.951 RESID 478 (V): CB 32.275 32.275 33.654 -1.379 RESID 478 (V): H 8.230 8.230 7.740 0.490 RESID 479 (K): N 126.119 126.119 122.067 4.052 RESID 479 (K): HA 4.365 4.365 4.495 -0.130 RESID 479 (K): C 175.605 175.605 175.740 -0.135 RESID 479 (K): CA 55.006 55.006 56.048 -1.042 RESID 479 (K): CB 32.098 32.098 33.160 -1.062 RESID 479 (K): H 8.453 8.453 7.910 0.543 RESID 480 (H): N 121.065 121.065 120.260 0.805 RESID 480 (H): HA 4.713 4.713 4.831 -0.118 RESID 480 (H): C 175.937 175.937 175.243 0.694 RESID 480 (H): CA 54.537 54.537 55.719 -1.182 RESID 480 (H): CB 30.047 30.047 31.959 -1.912 RESID 480 (H): H 8.559 8.559 8.476 0.083 RESID 481 (D): HA 4.392 4.392 4.588 -0.196 RESID 481 (D): C 174.413 174.413 176.205 -1.792 RESID 481 (D): CA 52.907 52.907 54.409 -1.502 RESID 481 (D): CB 39.543 39.543 40.822 -1.279 RESID 482 (D): N 118.362 118.362 119.669 -1.307 RESID 482 (D): HA 4.710 4.710 4.592 0.118 RESID 482 (D): C 175.104 175.104 174.983 0.121 RESID 482 (D): CA 53.376 53.376 54.812 -1.435 RESID 482 (D): CB 39.308 39.308 40.351 -1.043 RESID 482 (D): H 8.216 8.216 8.574 -0.358 RESID 483 (H): N 113.578 113.578 113.369 0.209 RESID 483 (H): HA 5.886 5.886 5.382 0.504 RESID 483 (H): C 175.274 175.274 172.672 2.602 RESID 483 (H): CA 55.241 55.241 54.944 0.297 RESID 483 (H): CB 32.040 32.040 32.018 0.022 RESID 483 (H): H 7.692 7.692 7.147 0.545 RESID 484 (Y): N 116.271 116.271 115.161 1.110 RESID 484 (Y): HA 5.003 5.003 4.912 0.091 RESID 484 (Y): C 180.038 180.038 173.598 6.440 RESID 484 (Y): CA 55.241 55.241 56.331 -1.090 RESID 484 (Y): CB 39.777 39.777 40.562 -0.785 RESID 484 (Y): H 8.493 8.493 8.900 -0.407 RESID 485 (E): N 120.840 120.840 121.580 -0.740 RESID 485 (E): HA 5.301 5.301 4.929 0.372 RESID 485 (E): C 174.101 174.101 175.407 -1.306 RESID 485 (E): CA 54.772 54.772 55.446 -0.674 RESID 485 (E): CB 31.337 31.337 31.750 -0.413 RESID 485 (E): H 8.873 8.873 8.726 0.147 RESID 486 (L): N 125.807 125.807 127.422 -1.615 RESID 486 (L): HA 4.762 4.762 4.827 -0.065 RESID 486 (L): C 175.613 175.613 174.951 0.662 RESID 486 (L): CA 53.645 53.645 53.942 -0.297 RESID 486 (L): CB 45.873 45.873 44.716 1.157 RESID 486 (L): H 8.957 8.957 8.925 0.032 RESID 487 (I): N 125.332 125.332 128.070 -2.738 RESID 487 (I): HA 5.007 5.007 4.410 0.597 RESID 487 (I): C 174.543 174.543 175.514 -0.971 RESID 487 (I): CA 59.695 59.695 61.501 -1.806 RESID 487 (I): CB 37.433 37.433 38.316 -0.883 RESID 487 (I): H 8.549 8.549 8.540 0.009 RESID 488 (V): N 129.307 129.307 128.559 0.748 RESID 488 (V): HA 4.304 4.304 4.133 0.171 RESID 488 (V): C 176.678 176.678 174.995 1.683 RESID 488 (V): CA 60.868 60.868 60.770 0.098 RESID 488 (V): CB 33.681 33.681 34.433 -0.752 RESID 488 (V): H 9.456 9.456 8.573 0.883 RESID 489 (D): N 128.884 128.884 129.157 -0.273 RESID 489 (D): HA 4.301 4.301 4.228 0.073 RESID 489 (D): C 176.084 176.084 176.756 -0.672 RESID 489 (D): CA 54.537 54.537 54.671 -0.134 RESID 489 (D): CB 39.074 39.074 40.257 -1.183 RESID 489 (D): H 9.144 9.144 8.911 0.233 RESID 490 (G): N 102.410 102.410 104.157 -1.747 RESID 490 (G): C 175.998 175.998 174.092 1.906 RESID 490 (G): CA 44.818 44.818 44.992 -0.174 RESID 490 (G): H 8.210 8.210 8.109 0.101 RESID 491 (R): N 122.605 122.605 121.987 0.618 RESID 491 (R): HA 4.597 4.597 4.466 0.131 RESID 491 (R): C 173.256 173.256 175.130 -1.874 RESID 491 (R): CA 53.610 53.610 55.046 -1.436 RESID 491 (R): CB 32.040 32.040 31.454 0.586 RESID 491 (R): H 7.938 7.938 7.733 0.205 RESID 492 (V): N 123.769 123.769 124.016 -0.247 RESID 492 (V): HA 4.128 4.128 3.793 0.335 RESID 492 (V): C 173.470 173.470 175.258 -1.788 RESID 492 (V): CA 62.210 62.210 62.820 -0.610 RESID 492 (V): CB 32.040 32.040 31.905 0.135 RESID 492 (V): H 8.157 8.157 8.483 -0.326 RESID 493 (Y): N 124.842 124.842 127.863 -3.021 RESID 493 (Y): HA 4.632 4.632 4.880 -0.248 RESID 493 (Y): C 174.288 174.288 175.579 -1.291 RESID 493 (Y): CA 56.308 56.308 53.959 2.349 RESID 493 (Y): CB 40.481 40.481 38.718 1.762 RESID 493 (Y): H 8.981 8.981 8.668 0.313 RESID 494 (Y): N 120.511 120.511 123.709 -3.198 RESID 494 (Y): HA 4.763 4.763 4.894 -0.131 RESID 494 (Y): C 173.811 173.811 175.716 -1.905 RESID 494 (Y): CA 56.764 56.764 58.218 -1.454 RESID 494 (Y): CB 38.722 38.722 38.166 0.555 RESID 494 (Y): H 9.235 9.235 8.651 0.584 RESID 495 (I): N 124.930 124.930 122.682 2.248 RESID 495 (I): HA 4.780 4.780 4.861 -0.081 RESID 495 (I): C 174.764 174.764 175.452 -0.688 RESID 495 (I): CA 57.714 57.714 59.126 -1.412 RESID 495 (I): CB 36.729 36.729 40.834 -4.105 RESID 495 (I): H 9.136 9.136 9.134 0.002 RESID 496 (C): N 127.535 127.535 127.264 0.271 RESID 496 (C): HA 4.745 4.745 4.764 -0.019 RESID 496 (C): C 176.128 176.128 176.903 -0.775 RESID 496 (C): CA 60.574 60.574 58.945 1.629 RESID 496 (C): CB 29.227 29.227 27.996 1.231 RESID 496 (C): H 9.016 9.016 8.547 0.469 RESID 497 (I): N 129.645 129.645 126.596 3.049 RESID 497 (I): HA 4.176 4.176 4.220 -0.044 RESID 497 (I): C 177.925 177.925 176.860 1.065 RESID 497 (I): CA 63.447 63.447 64.563 -1.116 RESID 497 (I): CB 39.543 39.543 37.811 1.732 RESID 497 (I): H 8.295 8.295 8.396 -0.101 RESID 498 (V): N 123.791 123.791 121.717 2.074 RESID 498 (V): HA 3.939 3.939 3.760 0.179 RESID 498 (V): C 176.127 176.127 177.443 -1.316 RESID 498 (V): CA 64.619 64.619 65.502 -0.883 RESID 498 (V): CB 32.275 32.275 31.311 0.964 RESID 498 (V): H 8.993 8.993 8.263 0.730 RESID 499 (C): N 117.267 117.267 111.783 5.484 RESID 499 (C): HA 5.157 5.157 4.853 0.304 RESID 499 (C): C 177.106 177.106 174.985 2.121 RESID 499 (C): CA 57.820 57.820 57.462 0.358 RESID 499 (C): CB 31.571 31.571 29.621 1.950 RESID 499 (C): H 8.307 8.307 7.978 0.329 RESID 500 (K): N 117.950 117.950 118.975 -1.025 RESID 500 (K): HA 4.306 4.306 4.075 0.231 RESID 500 (K): C 175.869 175.869 175.418 0.451 RESID 500 (K): CA 57.585 57.585 57.216 0.369 RESID 500 (K): CB 28.289 28.289 29.682 -1.393 RESID 500 (K): H 8.169 8.169 8.267 -0.098 RESID 501 (R): N 121.270 121.270 119.756 1.514 RESID 501 (R): HA 4.090 4.090 4.201 -0.111 RESID 501 (R): C 175.587 175.587 175.666 -0.079 RESID 501 (R): CA 58.289 58.289 55.868 2.421 RESID 501 (R): CB 29.694 29.694 31.182 -1.488 RESID 501 (R): H 8.071 8.071 7.785 0.286 RESID 502 (S): N 112.997 112.997 117.927 -4.930 RESID 502 (S): HA 5.003 5.003 4.731 0.272 RESID 502 (S): C 174.417 174.417 173.233 1.184 RESID 502 (S): CA 55.475 55.475 57.233 -1.758 RESID 502 (S): CB 65.088 65.088 64.409 0.679 RESID 502 (S): H 7.553 7.553 8.280 -0.727 RESID 503 (Y): N 121.115 121.115 122.290 -1.175 RESID 503 (Y): HA 4.996 4.996 4.565 0.431 RESID 503 (Y): C 173.707 173.707 175.487 -1.780 RESID 503 (Y): CA 57.585 57.585 57.581 0.004 RESID 503 (Y): CB 42.244 42.244 41.552 0.692 RESID 503 (Y): H 8.958 8.958 8.686 0.272 RESID 504 (V): N 119.390 119.390 121.477 -2.087 RESID 504 (V): HA 4.376 4.376 4.020 0.356 RESID 504 (V): C 176.390 176.390 176.332 0.058 RESID 504 (V): CA 62.275 62.275 63.695 -1.420 RESID 504 (V): CB 33.025 33.025 31.721 1.304 RESID 504 (V): H 9.988 9.988 8.586 1.402 RESID 505 (C): N 113.800 113.800 115.709 -1.909 RESID 505 (C): HA 4.998 4.998 4.755 0.243 RESID 505 (C): C 176.603 176.603 174.984 1.619 RESID 505 (C): CA 56.647 56.647 56.755 -0.108 RESID 505 (C): CB 38.406 38.406 31.396 7.010 RESID 505 (C): H 7.518 7.518 7.655 -0.137 RESID 506 (L): N 129.535 129.535 122.804 6.731 RESID 506 (L): HA 3.325 3.325 3.746 -0.421 RESID 506 (L): C 174.727 174.727 177.978 -3.251 RESID 506 (L): CA 56.647 56.647 57.195 -0.548 RESID 506 (L): CB 39.308 39.308 41.348 -2.040 RESID 506 (L): H 8.602 8.602 8.546 0.056 RESID 507 (T): N 108.833 108.833 111.049 -2.216 RESID 507 (T): HA 3.820 3.820 3.935 -0.115 RESID 507 (T): C 178.905 178.905 176.333 2.572 RESID 507 (T): CA 64.150 64.150 65.426 -1.276 RESID 507 (T): CB 66.260 66.260 68.178 -1.918 RESID 507 (T): H 8.087 8.087 8.131 -0.044 RESID 508 (S): N 119.009 119.009 116.949 2.060 RESID 508 (S): HA 4.123 4.123 4.115 0.008 RESID 508 (S): C 178.467 178.467 176.000 2.467 RESID 508 (S): CA 59.461 59.461 60.703 -1.242 RESID 508 (S): CB 62.978 62.978 62.703 0.275 RESID 508 (S): H 7.230 7.230 8.194 -0.965 RESID 509 (L): N 127.365 127.365 124.216 3.149 RESID 509 (L): HA 3.216 3.216 3.378 -0.162 RESID 509 (L): C 176.740 176.740 177.745 -1.005 RESID 509 (L): CA 57.351 57.351 57.708 -0.357 RESID 509 (L): CB 39.074 39.074 41.771 -2.697 RESID 509 (L): H 7.114 7.114 6.997 0.117 RESID 510 (R): N 119.955 119.955 118.630 1.325 RESID 510 (R): HA 3.843 3.843 3.818 0.025 RESID 510 (R): C 178.472 178.472 178.674 -0.202 RESID 510 (R): CA 61.766 61.766 58.676 3.090 RESID 510 (R): CB 28.992 28.992 29.170 -0.178 RESID 510 (R): H 8.100 8.100 8.415 -0.315 RESID 511 (R): N 120.947 120.947 118.396 2.551 RESID 511 (R): HA 4.078 4.078 3.903 0.175 RESID 511 (R): C 178.262 178.262 178.456 -0.194 RESID 511 (R): CA 59.054 59.054 59.002 0.052 RESID 511 (R): CB 29.695 29.695 29.914 -0.219 RESID 511 (R): H 7.802 7.802 7.791 0.011 RESID 512 (H): N 116.820 116.820 118.807 -1.987 RESID 512 (H): HA 4.219 4.219 4.236 -0.017 RESID 512 (H): C 178.069 178.069 177.304 0.765 RESID 512 (H): CA 57.507 57.507 58.865 -1.358 RESID 512 (H): CB 27.390 27.390 29.869 -2.479 RESID 512 (H): H 7.809 7.809 7.891 -0.082 RESID 513 (F): N 118.415 118.415 120.143 -1.728 RESID 513 (F): HA 3.620 3.620 4.016 -0.396 RESID 513 (F): C 176.026 176.026 176.469 -0.443 RESID 513 (F): CA 61.102 61.102 61.337 -0.235 RESID 513 (F): CB 38.996 38.996 38.978 0.018 RESID 513 (F): H 8.898 8.898 8.941 -0.043 RESID 514 (N): N 114.080 114.080 118.309 -4.229 RESID 514 (N): HA 4.988 4.988 4.306 0.682 RESID 514 (N): C 176.236 176.236 177.127 -0.891 RESID 514 (N): CA 55.006 55.006 55.579 -0.573 RESID 514 (N): CB 40.129 40.129 38.450 1.679 RESID 514 (N): H 8.678 8.678 7.742 0.936 RESID 515 (I): N 114.035 114.035 118.667 -4.632 RESID 515 (I): HA 2.997 2.997 3.101 -0.104 RESID 515 (I): C 176.292 176.292 176.587 -0.295 RESID 515 (I): CA 63.447 63.447 63.532 -0.085 RESID 515 (I): CB 37.198 37.198 37.413 -0.215 RESID 515 (I): H 7.919 7.919 7.809 0.110 RESID 516 (H): N 113.136 113.136 117.210 -4.074 RESID 516 (H): HA 4.767 4.767 4.525 0.242 RESID 516 (H): C 175.870 175.870 177.228 -1.358 RESID 516 (H): CA 54.542 54.542 58.100 -3.558 RESID 516 (H): CB 27.585 27.585 30.195 -2.610 RESID 516 (H): H 7.170 7.170 7.404 -0.234 RESID 517 (S): N 112.852 112.852 114.414 -1.562 RESID 517 (S): HA 4.359 4.359 4.320 0.039 RESID 517 (S): C 177.067 177.067 175.728 1.339 RESID 517 (S): CA 58.758 58.758 60.754 -1.996 RESID 517 (S): CB 63.447 63.447 63.976 -0.529 RESID 517 (S): H 7.886 7.886 7.846 0.040 RESID 518 (W): N 122.824 122.824 118.531 4.293 RESID 518 (W): HA 4.005 4.005 4.388 -0.383 RESID 518 (W): C 175.133 175.133 175.749 -0.616 RESID 518 (W): CA 57.820 57.820 58.459 -0.639 RESID 518 (W): CB 25.710 25.710 26.892 -1.182 RESID 518 (W): H 9.274 9.274 7.690 1.584 RESID 519 (E): N 119.673 119.673 117.495 2.178 RESID 519 (E): HA 4.042 4.042 4.205 -0.163 RESID 519 (E): C 175.353 175.353 176.694 -1.341 RESID 519 (E): CA 58.758 58.758 58.168 0.590 RESID 519 (E): CB 29.695 29.695 30.629 -0.934 RESID 519 (E): H 7.828 7.828 7.779 0.049 RESID 520 (K): N 118.358 118.358 119.434 -1.076 RESID 520 (K): HA 4.544 4.544 4.402 0.142 RESID 520 (K): C 178.036 178.036 174.834 3.202 RESID 520 (K): CA 53.845 53.845 54.946 -1.101 RESID 520 (K): CB 34.385 34.385 33.688 0.697 RESID 520 (K): H 9.085 9.085 8.154 0.931 RESID 521 (K): N 118.859 118.859 122.482 -3.623 RESID 521 (K): HA 4.658 4.658 4.357 0.301 RESID 521 (K): C 175.168 175.168 175.891 -0.723 RESID 521 (K): CA 54.537 54.537 55.521 -0.984 RESID 521 (K): CB 35.323 35.323 33.900 1.423 RESID 521 (K): H 8.238 8.238 8.228 0.010 RESID 522 (Y): N 117.305 117.305 121.227 -3.922 RESID 522 (Y): HA 5.028 5.028 4.908 0.120 RESID 522 (Y): C 175.016 175.016 174.005 1.011 RESID 522 (Y): CA 54.537 54.537 54.895 -0.358 RESID 522 (Y): CB 37.198 37.198 38.162 -0.964 RESID 522 (Y): H 7.788 7.788 8.456 -0.668 RESID 523 (P): HA 5.026 5.026 4.844 0.182 RESID 523 (P): CA 61.806 61.806 62.468 -0.662 RESID 523 (P): CB 31.839 31.839 32.050 -0.211 RESID 524 (C): N 126.569 126.569 125.201 1.368 RESID 524 (C): HA 4.739 4.739 4.615 0.124 RESID 524 (C): C 176.841 176.841 176.654 0.187 RESID 524 (C): CA 60.290 60.290 58.571 1.719 RESID 524 (C): CB 29.344 29.344 29.227 0.117 RESID 524 (C): H 9.210 9.210 8.767 0.443 RESID 525 (R): N 130.294 130.294 125.964 4.330 RESID 525 (R): HA 4.285 4.285 4.104 0.181 RESID 525 (R): C 176.390 176.390 177.153 -0.763 RESID 525 (R): CA 58.043 58.043 58.155 -0.112 RESID 525 (R): CB 27.576 27.576 30.025 -2.449 RESID 525 (R): H 9.724 9.724 9.222 0.502 RESID 526 (Y): N 122.622 122.622 118.309 4.313 RESID 526 (Y): HA 4.517 4.517 4.308 0.209 RESID 526 (Y): C 176.659 176.659 175.597 1.062 RESID 526 (Y): CA 58.054 58.054 58.393 -0.339 RESID 526 (Y): CB 37.628 37.628 38.042 -0.414 RESID 526 (Y): H 10.439 10.439 8.110 2.329 RESID 527 (C): N 122.873 122.873 114.798 8.075 RESID 527 (C): HA 5.153 5.153 4.918 0.235 RESID 527 (C): C 175.243 175.243 174.799 0.444 RESID 527 (C): CA 58.148 58.148 55.858 2.290 RESID 527 (C): CB 30.164 30.164 31.396 -1.232 RESID 527 (C): H 8.462 8.462 7.460 1.002 RESID 528 (E): N 115.906 115.906 118.348 -2.442 RESID 528 (E): HA 4.453 4.453 4.186 0.267 RESID 528 (E): C 173.484 173.484 176.579 -3.095 RESID 528 (E): CA 57.390 57.390 56.713 0.677 RESID 528 (E): CB 29.608 29.608 29.256 0.352 RESID 528 (E): H 8.704 8.704 8.590 0.114 RESID 529 (K): N 125.068 125.068 122.079 2.989 RESID 529 (K): HA 4.041 4.041 4.213 -0.172 RESID 529 (K): C 176.881 176.881 174.916 1.965 RESID 529 (K): CA 57.585 57.585 56.899 0.686 RESID 529 (K): CB 33.212 33.212 33.239 -0.027 RESID 529 (K): H 8.696 8.696 7.609 1.087 RESID 530 (V): N 119.525 119.525 124.307 -4.782 RESID 530 (V): HA 4.541 4.541 4.424 0.117 RESID 530 (V): C 175.118 175.118 175.630 -0.512 RESID 530 (V): CA 60.633 60.633 61.062 -0.429 RESID 530 (V): CB 34.150 34.150 33.677 0.473 RESID 530 (V): H 8.054 8.054 8.236 -0.182 RESID 531 (F): N 122.568 122.568 126.689 -4.121 RESID 531 (F): C 174.185 174.185 174.670 -0.485 RESID 531 (F): CA 55.586 55.586 55.415 0.171 RESID 531 (F): CB 41.184 41.184 40.338 0.846 RESID 531 (F): H 8.167 8.167 8.782 -0.615 RESID 532 (P): HA 4.359 4.359 4.093 0.266 RESID 532 (P): CA 62.216 62.216 63.017 -0.802 RESID 532 (P): CB 29.930 29.930 31.959 -2.029 RESID 533 (L): N 122.335 122.335 117.256 5.079 RESID 533 (L): HA 4.086 4.086 4.287 -0.201 RESID 533 (L): C 175.091 175.091 177.026 -1.935 RESID 533 (L): CA 55.006 55.006 52.993 2.013 RESID 533 (L): CB 43.529 43.529 44.521 -0.992 RESID 533 (L): H 6.587 6.587 7.578 -0.991 RESID 534 (A): N 126.722 126.722 126.047 0.675 RESID 534 (A): HA 2.993 2.993 3.541 -0.548 RESID 534 (A): C 175.439 175.439 178.733 -3.294 RESID 534 (A): CA 54.537 54.537 55.017 -0.480 RESID 534 (A): CB 18.452 18.452 17.524 0.928 RESID 534 (A): H 7.698 7.698 8.002 -0.304 RESID 535 (E): N 119.354 119.354 118.176 1.178 RESID 535 (E): HA 4.675 4.675 4.011 0.664 RESID 535 (E): C 180.126 180.126 178.401 1.725 RESID 535 (E): CA 58.526 58.526 59.135 -0.609 RESID 535 (E): H 9.535 9.535 8.732 0.803 RESID 536 (Y): N 114.592 114.592 118.973 -4.381 RESID 536 (Y): HA 4.368 4.368 4.168 0.200 RESID 536 (Y): C 178.004 178.004 178.011 -0.007 RESID 536 (Y): CA 56.179 56.179 58.614 -2.435 RESID 536 (Y): CB 35.556 35.556 37.236 -1.680 RESID 536 (Y): H 6.552 6.552 8.184 -1.632 RESID 537 (R): N 119.820 119.820 119.154 0.666 RESID 537 (R): HA 3.209 3.209 3.300 -0.091 RESID 537 (R): C 179.469 179.469 178.359 1.110 RESID 537 (R): CA 59.131 59.131 59.706 -0.575 RESID 537 (R): CB 27.179 27.179 29.923 -2.744 RESID 537 (R): H 7.016 7.016 7.345 -0.329 RESID 538 (T): N 120.080 120.080 117.056 3.024 RESID 538 (T): HA 3.939 3.939 4.001 -0.062 RESID 538 (T): C 177.538 177.538 176.786 0.752 RESID 538 (T): CA 66.026 66.026 66.792 -0.766 RESID 538 (T): CB 66.964 66.964 68.396 -1.432 RESID 538 (T): H 8.410 8.410 8.388 0.022 RESID 539 (K): N 117.252 117.252 119.297 -2.045 RESID 539 (K): HA 4.054 4.054 4.086 -0.032 RESID 539 (K): C 176.139 176.139 179.159 -3.020 RESID 539 (K): CA 57.116 57.116 58.429 -1.313 RESID 539 (K): CB 31.859 31.859 31.819 0.040 RESID 539 (K): H 8.012 8.012 8.305 -0.293 RESID 540 (H): N 118.983 118.983 119.517 -0.534 RESID 540 (H): HA 4.548 4.548 4.351 0.197 RESID 540 (H): C 179.568 179.568 177.463 2.105 RESID 540 (H): CA 58.758 58.758 59.483 -0.725 RESID 540 (H): CB 28.260 28.260 29.822 -1.562 RESID 540 (H): H 7.536 7.536 7.804 -0.268 RESID 541 (E): N 122.073 122.073 120.016 2.057 RESID 541 (E): HA 4.215 4.215 4.404 -0.190 RESID 541 (E): C 177.829 177.829 178.917 -1.088 RESID 541 (E): CA 61.181 61.181 59.372 1.809 RESID 541 (E): CB 29.712 29.712 29.817 -0.105 RESID 541 (E): H 9.540 9.540 8.568 0.972 RESID 542 (I): N 121.307 121.307 119.573 1.734 RESID 542 (I): HA 4.335 4.335 3.867 0.468 RESID 542 (I): C 179.666 179.666 177.690 1.976 RESID 542 (I): CA 61.806 61.806 64.931 -3.125 RESID 542 (I): CB 36.729 36.729 37.992 -1.263 RESID 542 (I): H 8.275 8.275 8.432 -0.157 RESID 543 (H): N 118.514 118.514 118.570 -0.056 RESID 543 (H): HA 4.257 4.257 4.320 -0.063 RESID 543 (H): C 178.283 178.283 176.513 1.770 RESID 543 (H): CA 58.758 58.758 58.714 0.044 RESID 543 (H): CB 26.882 26.882 29.834 -2.952 RESID 543 (H): H 7.744 7.744 7.557 0.187 RESID 544 (H): N 115.805 115.805 116.266 -0.461 RESID 544 (H): HA 4.317 4.317 4.357 -0.040 RESID 544 (H): C 178.058 178.058 176.687 1.371 RESID 544 (H): CA 58.054 58.054 58.689 -0.635 RESID 544 (H): CB 36.882 36.882 30.383 6.499 RESID 544 (H): H 7.537 7.537 7.470 0.067 RESID 545 (T): N 109.469 109.469 111.171 -1.702 RESID 545 (T): HA 4.184 4.184 4.102 0.082 RESID 545 (T): C 177.277 177.277 176.082 1.195 RESID 545 (T): CA 62.509 62.509 63.700 -1.191 RESID 545 (T): CB 68.839 68.839 69.624 -0.785 RESID 545 (T): H 7.991 7.991 8.095 -0.104 RESID 546 (G): N 113.407 113.407 110.600 2.807 RESID 546 (G): C 177.501 177.501 173.287 4.214 RESID 546 (G): CA 44.935 44.935 44.710 0.225 RESID 546 (G): H 8.530 8.530 8.069 0.461 RESID 547 (E): N 123.901 123.901 120.619 3.282 RESID 547 (E): HA 3.913 3.913 4.162 -0.249 RESID 547 (E): C 173.687 173.687 175.836 -2.149 RESID 547 (E): CA 56.413 56.413 56.398 0.015 RESID 547 (E): CB 29.123 29.123 30.552 -1.429 RESID 547 (E): H 7.301 7.301 7.548 -0.247 RESID 548 (R): N 128.505 128.505 124.608 3.897 RESID 548 (R): HA 4.444 4.444 4.464 -0.020 RESID 548 (R): C 175.180 175.180 176.120 -0.940 RESID 548 (R): CA 55.059 55.059 55.614 -0.555 RESID 548 (R): CB 29.227 29.227 30.329 -1.102 RESID 548 (R): H 8.752 8.752 8.440 0.312 RESID 549 (R): N 121.815 121.815 120.963 0.852 RESID 549 (R): HA 4.205 4.205 4.406 -0.201 RESID 549 (R): C 175.850 175.850 175.500 0.350 RESID 549 (R): CA 57.350 57.350 56.355 0.995 RESID 549 (R): CB 32.980 32.980 33.051 -0.071 RESID 549 (R): H 9.440 9.440 8.815 0.625 RESID 550 (Y): N 116.087 116.087 117.987 -1.900 RESID 550 (Y): C 176.129 176.129 174.901 1.228 RESID 550 (Y): CA 58.169 58.169 56.736 1.433 RESID 550 (Y): CB 38.994 38.994 39.146 -0.152 RESID 550 (Y): H 8.287 8.287 7.707 0.580 RESID 551 (Q): N 125.096 125.096 124.191 0.905 RESID 551 (Q): HA 5.275 5.275 5.017 0.258 RESID 551 (Q): C 175.080 175.080 174.830 0.250 RESID 551 (Q): CA 53.610 53.610 54.404 -0.794 RESID 551 (Q): CB 31.152 31.152 31.966 -0.814 RESID 551 (Q): H 9.656 9.656 9.382 0.274 RESID 552 (C): N 128.697 128.697 126.175 2.522 RESID 552 (C): HA 4.584 4.584 4.804 -0.220 RESID 552 (C): C 175.231 175.231 175.282 -0.051 RESID 552 (C): CA 59.461 59.461 59.939 -0.478 RESID 552 (C): CB 29.695 29.695 28.269 1.426 RESID 552 (C): H 9.427 9.427 9.240 0.187 RESID 553 (L): N 130.168 130.168 126.221 3.947 RESID 553 (L): HA 4.396 4.396 4.471 -0.075 RESID 553 (L): C 177.402 177.402 177.995 -0.593 RESID 553 (L): CA 55.710 55.710 56.119 -0.409 RESID 553 (L): CB 40.246 40.246 42.122 -1.876 RESID 553 (L): H 8.632 8.632 9.113 -0.481 RESID 554 (A): N 125.048 125.048 123.215 1.833 RESID 554 (A): HA 4.295 4.295 4.104 0.191 RESID 554 (A): C 177.657 177.657 178.127 -0.470 RESID 554 (A): CA 53.610 53.610 54.288 -0.678 RESID 554 (A): CB 16.577 16.577 18.759 -2.182 RESID 554 (A): H 8.847 8.847 8.193 0.654 RESID 555 (C): N 113.388 113.388 111.913 1.475 RESID 555 (C): HA 5.299 5.299 4.994 0.305 RESID 555 (C): C 178.854 178.854 175.831 3.023 RESID 555 (C): CA 57.820 57.820 58.190 -0.370 RESID 555 (C): CB 31.665 31.665 28.356 3.309 RESID 555 (C): H 8.146 8.146 8.172 -0.026 RESID 556 (G): N 114.264 114.264 109.487 4.777 RESID 556 (G): C 176.084 176.084 174.355 1.729 RESID 556 (G): CA 45.639 45.639 45.281 0.358 RESID 556 (G): H 8.104 8.104 8.521 -0.417 RESID 557 (K): N 123.318 123.318 121.548 1.770 RESID 557 (K): HA 4.110 4.110 4.122 -0.012 RESID 557 (K): C 174.300 174.300 175.586 -1.286 RESID 557 (K): CA 57.585 57.585 56.651 0.934 RESID 557 (K): CB 33.447 33.447 33.030 0.417 RESID 557 (K): H 8.043 8.043 7.584 0.459 RESID 558 (S): N 115.947 115.947 117.057 -1.110 RESID 558 (S): HA 5.661 5.661 5.273 0.388 RESID 558 (S): C 174.321 174.321 173.351 0.970 RESID 558 (S): CA 56.179 56.179 57.013 -0.834 RESID 558 (S): CB 65.088 65.088 65.487 -0.399 RESID 558 (S): H 7.864 7.864 8.189 -0.325 RESID 559 (F): N 117.815 117.815 121.027 -3.212 RESID 559 (F): HA 4.781 4.781 4.824 -0.043 RESID 559 (F): C 173.632 173.632 175.735 -2.103 RESID 559 (F): CA 56.687 56.687 57.021 -0.334 RESID 559 (F): CB 44.232 44.232 42.047 2.185 RESID 559 (F): H 9.488 9.488 9.146 0.342 RESID 560 (I): N 118.092 118.092 119.299 -1.207 RESID 560 (I): HA 4.470 4.470 4.007 0.463 RESID 560 (I): C 175.986 175.986 174.721 1.265 RESID 560 (I): CA 62.040 62.040 62.817 -0.777 RESID 560 (I): CB 39.308 39.308 38.379 0.929 RESID 560 (I): H 9.306 9.306 8.528 0.778 RESID 561 (N): N 114.751 114.751 112.734 2.017 RESID 561 (N): HA 4.683 4.683 5.006 -0.323 RESID 561 (N): C 175.350 175.350 174.795 0.555 RESID 561 (N): CA 50.797 50.797 52.050 -1.252 RESID 561 (N): CB 39.777 39.777 40.063 -0.286 RESID 561 (N): H 7.387 7.387 7.714 -0.327 RESID 562 (Y): N 118.833 118.833 120.820 -1.987 RESID 562 (Y): C 172.730 172.730 177.140 -4.410 RESID 562 (Y): CA 59.907 59.907 62.294 -2.387 RESID 562 (Y): CB 38.480 38.480 38.382 0.098 RESID 562 (Y): H 8.243 8.243 8.893 -0.650 RESID 563 (Q): N 119.525 119.525 118.416 1.109 RESID 563 (Q): HA 3.720 3.720 3.993 -0.273 RESID 563 (Q): C 176.326 176.326 178.326 -2.000 RESID 563 (Q): CA 61.102 61.102 59.619 1.483 RESID 563 (Q): CB 25.450 25.450 27.734 -2.284 RESID 563 (Q): H 8.524 8.524 8.514 0.010 RESID 564 (F): N 118.625 118.625 119.793 -1.168 RESID 564 (F): HA 4.427 4.427 4.132 0.295 RESID 564 (F): C 179.429 179.429 177.490 1.939 RESID 564 (F): CA 59.461 59.461 60.812 -1.351 RESID 564 (F): CB 38.488 38.488 38.660 -0.172 RESID 564 (F): H 8.904 8.904 9.030 -0.126 RESID 565 (M): N 120.996 120.996 118.817 2.179 RESID 565 (M): HA 3.720 3.720 3.317 0.403 RESID 565 (M): C 178.642 178.642 177.630 1.012 RESID 565 (M): CA 58.037 58.037 58.121 -0.084 RESID 565 (M): H 7.153 7.153 8.046 -0.893 RESID 566 (S): N 115.706 115.706 115.575 0.131 RESID 566 (S): HA 3.720 3.720 3.744 -0.024 RESID 566 (S): C 176.710 176.710 176.400 0.310 RESID 566 (S): CA 60.633 60.633 61.410 -0.777 RESID 566 (S): CB 62.040 62.040 62.642 -0.602 RESID 566 (S): H 8.918 8.918 8.127 0.791 RESID 567 (S): N 114.335 114.335 117.191 -2.856 RESID 567 (S): HA 4.212 4.212 4.019 0.193 RESID 567 (S): C 176.849 176.849 176.300 0.549 RESID 567 (S): CA 60.868 60.868 61.322 -0.454 RESID 567 (S): CB 61.806 61.806 63.139 -1.333 RESID 567 (S): H 7.933 7.933 7.839 0.094 RESID 568 (H): N 120.659 120.659 121.796 -1.137 RESID 568 (H): HA 4.327 4.327 4.220 0.107 RESID 568 (H): C 177.652 177.652 177.237 0.415 RESID 568 (H): CA 58.992 58.992 59.491 -0.499 RESID 568 (H): CB 27.234 27.234 29.296 -2.062 RESID 568 (H): H 7.594 7.594 8.260 -0.666 RESID 569 (I): N 120.858 120.858 119.657 1.201 RESID 569 (I): HA 3.562 3.562 3.583 -0.021 RESID 569 (I): C 175.925 175.925 178.243 -2.318 RESID 569 (I): CA 66.729 66.729 65.162 1.567 RESID 569 (I): CB 37.198 37.198 37.739 -0.541 RESID 569 (I): H 8.640 8.640 7.993 0.647 RESID 570 (K): N 118.876 118.876 120.639 -1.763 RESID 570 (K): HA 4.329 4.329 4.189 0.140 RESID 570 (K): C 178.927 178.927 179.215 -0.288 RESID 570 (K): CA 59.461 59.461 59.569 -0.108 RESID 570 (K): CB 32.743 32.743 32.476 0.267 RESID 570 (K): H 8.463 8.463 7.961 0.502 RESID 571 (S): N 112.612 112.612 114.389 -1.777 RESID 571 (S): HA 4.323 4.323 4.167 0.156 RESID 571 (S): C 179.258 179.258 176.087 3.171 RESID 571 (S): CA 59.930 59.930 61.582 -1.652 RESID 571 (S): CB 62.978 62.978 63.217 -0.239 RESID 571 (S): H 7.997 7.997 8.109 -0.112 RESID 572 (V): N 120.208 120.208 119.441 0.767 RESID 572 (V): HA 3.789 3.789 3.802 -0.013 RESID 572 (V): C 176.245 176.245 176.856 -0.611 RESID 572 (V): CA 63.916 63.916 64.639 -0.723 RESID 572 (V): CB 31.337 31.337 32.021 -0.684 RESID 572 (V): H 8.615 8.615 8.163 0.452 RESID 573 (H): N 113.735 113.735 116.586 -2.851 RESID 573 (H): HA 5.102 5.102 4.711 0.391 RESID 573 (H): C 177.042 177.042 174.839 2.203 RESID 573 (H): CA 53.376 53.376 55.265 -1.889 RESID 573 (H): CB 28.210 28.210 30.408 -2.198 RESID 573 (H): H 7.067 7.067 7.450 -0.383 RESID 574 (S): N 112.537 112.537 111.773 0.764 RESID 574 (S): HA 4.421 4.421 4.225 0.196 RESID 574 (S): C 174.525 174.525 174.089 0.436 RESID 574 (S): CA 58.054 58.054 59.592 -1.538 RESID 574 (S): CB 61.102 61.102 61.390 -0.288 RESID 574 (S): H 7.325 7.325 7.911 -0.586 RESID 575 (Q): N 117.032 117.032 118.898 -1.866 RESID 575 (Q): HA 4.659 4.659 4.503 0.156 RESID 575 (Q): C 173.993 173.993 173.499 0.494 RESID 575 (Q): CA 53.376 53.376 54.432 -1.056 RESID 575 (Q): CB 32.743 32.743 32.860 -0.117 RESID 575 (Q): H 7.480 7.480 7.200 0.280 RESID 576 (D): N 118.953 118.953 121.502 -2.549 RESID 576 (D): HA 4.992 4.992 4.948 0.044 RESID 576 (D): C 173.387 173.387 176.174 -2.787 RESID 576 (D): CA 50.094 50.094 49.889 0.205 RESID 576 (D): CB 41.301 41.301 42.114 -0.813 RESID 576 (D): H 8.173 8.173 8.507 -0.334 RESID 577 (P): HA 4.629 4.629 4.553 0.076 RESID 577 (P): CA 63.212 63.212 64.027 -0.815 RESID 577 (P): CB 31.806 31.806 32.395 -0.590 RESID 578 (S): N 114.986 114.986 114.210 0.776 RESID 578 (S): HA 4.820 4.820 4.465 0.355 RESID 578 (S): C 176.301 176.301 175.789 0.512 RESID 578 (S): CA 58.054 58.054 59.271 -1.217 RESID 578 (S): CB 63.447 63.447 63.221 0.225 RESID 578 (S): H 8.387 8.387 8.483 -0.096 RESID 579 (G): N 111.279 111.279 110.517 0.762 RESID 579 (G): C 175.262 175.262 173.846 1.416 RESID 579 (G): CA 44.935 44.935 44.680 0.255 RESID 579 (G): H 8.554 8.554 7.597 0.957 RESID 580 (D): N 121.402 121.402 120.354 1.048 RESID 580 (D): HA 4.700 4.700 4.775 -0.075 RESID 580 (D): C 174.329 174.329 176.142 -1.813 RESID 580 (D): CA 53.845 53.845 54.322 -0.477 RESID 580 (D): CB 40.012 40.012 40.544 -0.532 RESID 580 (D): H 8.386 8.386 8.391 -0.005 RESID 581 (S): N 115.668 115.668 115.901 -0.233 RESID 581 (S): HA 4.421 4.421 4.367 0.054 RESID 581 (S): C 176.108 176.108 174.614 1.494 RESID 581 (S): CA 58.054 58.054 58.182 -0.128 RESID 581 (S): CB 63.212 63.212 64.411 -1.199 RESID 581 (S): H 8.015 8.015 8.153 -0.138 RESID 582 (K): N 120.544 120.544 120.452 0.092 RESID 582 (K): HA 4.329 4.329 4.083 0.246 RESID 582 (K): C 174.302 174.302 175.139 -0.837 RESID 582 (K): CA 55.944 55.944 57.132 -1.188 RESID 582 (K): CB 30.868 30.868 30.490 0.378 RESID 582 (K): H 8.453 8.453 8.539 -0.086 RESID 583 (L): N 119.514 119.514 120.312 -0.798 RESID 583 (L): HA 4.458 4.458 4.489 -0.031 RESID 583 (L): C 176.924 176.924 174.839 2.085 RESID 583 (L): CA 54.303 54.303 53.990 0.313 RESID 583 (L): CB 43.060 43.060 42.098 0.962 RESID 583 (L): H 8.391 8.391 8.436 -0.045 RESID 584 (Y): N 115.291 115.291 114.817 0.474 RESID 584 (Y): HA 5.714 5.714 5.628 0.086 RESID 584 (Y): C 175.675 175.675 173.744 1.931 RESID 584 (Y): CA 54.303 54.303 54.891 -0.587 RESID 584 (Y): CB 42.420 42.420 42.051 0.369 RESID 584 (Y): H 7.625 7.625 7.055 0.570 RESID 585 (R): N 120.321 120.321 120.958 -0.637 RESID 585 (R): HA 4.407 4.407 4.700 -0.293 RESID 585 (R): C 172.342 172.342 174.102 -1.760 RESID 585 (R): CA 53.376 53.376 54.476 -1.100 RESID 585 (R): CB 33.916 33.916 34.688 -0.772 RESID 585 (R): H 9.141 9.141 8.991 0.150 RESID 586 (L): N 129.013 129.013 127.361 1.652 RESID 586 (L): HA 4.768 4.768 4.971 -0.203 RESID 586 (L): C 173.449 173.449 175.755 -2.306 RESID 586 (L): CA 52.438 52.438 54.049 -1.611 RESID 586 (L): CB 41.653 41.653 43.602 -1.949 RESID 586 (L): H 8.581 8.581 8.742 -0.161 RESID 587 (H): N 127.447 127.447 125.545 1.902 RESID 587 (H): HA 4.650 4.650 5.202 -0.552 RESID 587 (H): C 175.512 175.512 173.704 1.808 RESID 587 (H): CA 55.544 55.544 53.531 2.013 RESID 587 (H): CB 29.930 29.930 31.096 -1.167 RESID 587 (H): H 9.132 9.132 8.790 0.342 RESID 588 (P): HA 4.441 4.441 4.568 -0.127 RESID 588 (P): CA 62.509 62.509 63.145 -0.636 RESID 588 (P): CB 31.688 31.688 32.337 -0.649 RESID 589 (C): N 124.057 124.057 121.856 2.201 RESID 589 (C): HA 4.275 4.275 4.822 -0.547 RESID 589 (C): C 174.401 174.401 175.080 -0.679 RESID 589 (C): CA 58.289 58.289 57.489 0.800 RESID 589 (C): CB 26.413 26.413 29.787 -3.374 RESID 589 (C): H 9.475 9.475 8.881 0.594 RESID 590 (R): N 130.942 130.942 128.495 2.447 RESID 590 (R): HA 4.689 4.689 4.553 0.136 RESID 590 (R): C 175.091 175.091 176.931 -1.840 RESID 590 (R): CA 55.241 55.241 56.091 -0.850 RESID 590 (R): CB 30.633 30.633 30.613 0.020 RESID 590 (R): H 7.227 7.227 9.119 -1.892 RESID 591 (S): N 117.243 117.243 117.004 0.239 RESID 591 (S): HA 4.342 4.342 4.352 -0.010 RESID 591 (S): C 178.367 178.367 174.527 3.840 RESID 591 (S): CA 59.695 59.695 61.124 -1.429 RESID 591 (S): CB 61.923 61.923 64.004 -2.081 RESID 591 (S): H 9.571 9.571 9.019 0.552 RESID 592 (L): N 121.308 121.308 117.878 3.430 RESID 592 (L): HA 4.778 4.778 4.822 -0.044 RESID 592 (L): C 173.260 173.260 175.173 -1.913 RESID 592 (L): CA 52.846 52.846 53.459 -0.613 RESID 592 (L): CB 45.404 45.404 43.556 1.848 RESID 592 (L): H 7.369 7.369 7.357 0.012 RESID 593 (Q): N 122.109 122.109 119.583 2.526 RESID 593 (Q): HA 4.564 4.564 4.460 0.104 RESID 593 (Q): C 175.827 175.827 175.202 0.625 RESID 593 (Q): CA 54.303 54.303 55.886 -1.583 RESID 593 (Q): CB 26.882 26.882 27.957 -1.075 RESID 593 (Q): H 8.599 8.599 8.465 0.134 RESID 594 (I): N 118.085 118.085 120.708 -2.623 RESID 594 (I): HA 4.755 4.755 4.575 0.180 RESID 594 (I): C 175.093 175.093 174.546 0.547 RESID 594 (I): CA 58.831 58.831 59.016 -0.185 RESID 594 (I): CB 42.591 42.591 41.103 1.488 RESID 594 (I): H 7.635 7.635 7.966 -0.331 RESID 595 (R): N 123.800 123.800 121.430 2.370 RESID 595 (R): HA 4.038 4.038 4.278 -0.240 RESID 595 (R): C 175.440 175.440 175.534 -0.094 RESID 595 (R): CA 56.386 56.386 55.827 0.559 RESID 595 (R): CB 30.516 30.516 30.583 -0.067 RESID 595 (R): H 9.075 9.075 8.185 0.890 RESID 596 (Q): N 124.290 124.290 121.784 2.506 RESID 596 (Q): HA 4.420 4.420 4.296 0.124 RESID 596 (Q): C 174.630 174.630 174.640 -0.010 RESID 596 (Q): CA 52.907 52.907 54.494 -1.587 RESID 596 (Q): CB 30.164 30.164 30.496 -0.332 RESID 596 (Q): H 8.495 8.495 8.322 0.173 RESID 597 (Y): N 121.829 121.829 121.879 -0.050 RESID 597 (Y): HA 4.767 4.767 4.241 0.526 RESID 597 (Y): C 175.453 175.453 176.961 -1.508 RESID 597 (Y): CA 57.467 57.467 57.708 -0.241 RESID 597 (Y): CB 38.839 38.839 38.648 0.191 RESID 597 (Y): H 7.966 7.966 8.257 -0.291 RESID 598 (A): N 129.272 129.272 123.218 6.054 RESID 598 (A): HA 4.191 4.191 4.113 0.078 RESID 598 (A): C 177.425 177.425 177.030 0.395 RESID 598 (A): CA 54.040 54.040 54.273 -0.233 RESID 598 (A): CB 17.749 17.749 18.392 -0.643 RESID 598 (A): H 9.540 9.540 8.801 0.739 RESID 599 (Y): N 115.845 115.845 111.557 4.288 RESID 599 (Y): HA 4.560 4.560 4.557 0.003 RESID 599 (Y): C 173.276 173.276 176.710 -3.434 RESID 599 (Y): CA 58.172 58.172 58.647 -0.475 RESID 599 (Y): CB 36.432 36.432 37.955 -1.523 RESID 599 (Y): H 8.496 8.496 7.636 0.860 RESID 600 (L): N 120.764 120.764 121.271 -0.507 RESID 600 (L): HA 4.260 4.260 4.328 -0.068 RESID 600 (L): C 176.164 176.164 178.264 -2.100 RESID 600 (L): CA 54.303 54.303 55.135 -0.832 RESID 600 (L): CB 41.419 41.419 41.005 0.414 RESID 600 (L): H 7.299 7.299 7.479 -0.180 RESID 601 (S): N 114.419 114.419 112.600 1.819 RESID 601 (S): HA 4.418 4.418 4.306 0.112 RESID 601 (S): C 177.754 177.754 174.527 3.227 RESID 601 (S): CA 58.054 58.054 59.252 -1.198 RESID 601 (S): CB 63.212 63.212 63.186 0.026 RESID 601 (S): H 7.896 7.896 7.775 0.121 RESID 602 (D): N 122.293 122.293 122.382 -0.089 RESID 602 (D): HA 4.651 4.651 4.574 0.077 RESID 602 (D): C 174.087 174.087 176.424 -2.337 RESID 602 (D): CA 53.845 53.845 54.851 -1.006 RESID 602 (D): CB 40.481 40.481 41.907 -1.426 RESID 602 (D): H 8.257 8.257 7.441 0.816 RESID 603 (R): N 121.398 121.398 122.996 -1.598 RESID 603 (R): HA 4.454 4.454 4.219 0.235 RESID 603 (R): C 176.111 176.111 176.520 -0.409 RESID 603 (R): CA 55.241 55.241 57.317 -2.076 RESID 603 (R): CB 30.164 30.164 30.122 0.042 RESID 603 (R): H 8.234 8.234 8.644 -0.410 N HA C CA CB H RESID 474 (K): 2.309 0.005 -1.229 -0.436 -0.656 0.209 RESID 475 (R): 1.167 -0.116 1.136 -0.035 -2.711 0.186 RESID 476 (M): -2.011 -0.141 0.612 -0.886 0.829 -0.195 RESID 477 (K): 2.464 -0.110 1.138 -0.805 0.754 -0.006 RESID 478 (V): 4.407 -0.390 1.622 0.951 -1.379 0.490 RESID 479 (K): 4.052 -0.130 -0.135 -1.042 -1.062 0.543 RESID 480 (H): 0.805 -0.118 0.694 -1.182 -1.912 0.083 RESID 481 (D): ----- -0.196 -1.792 -1.502 -1.279 ----- RESID 482 (D): -1.307 0.118 0.121 -1.435 -1.043 -0.358 RESID 483 (H): 0.209 0.504 2.602 0.297 0.022 0.545 RESID 484 (Y): 1.110 0.091 6.440 -1.090 -0.785 -0.407 RESID 485 (E): -0.740 0.372 -1.306 -0.674 -0.413 0.147 RESID 486 (L): -1.615 -0.065 0.662 -0.297 1.157 0.032 RESID 487 (I): -2.738 0.597 -0.971 -1.806 -0.883 0.009 RESID 488 (V): 0.748 0.171 1.683 0.098 -0.752 0.883 RESID 489 (D): -0.273 0.073 -0.672 -0.134 -1.183 0.233 RESID 490 (G): -1.747 ----- 1.906 -0.174 ----- 0.101 RESID 491 (R): 0.618 0.131 -1.874 -1.436 0.586 0.205 RESID 492 (V): -0.247 0.335 -1.788 -0.610 0.135 -0.326 RESID 493 (Y): -3.021 -0.248 -1.291 2.349 1.762 0.313 RESID 494 (Y): -3.198 -0.131 -1.905 -1.454 0.555 0.584 RESID 495 (I): 2.248 -0.081 -0.688 -1.412 -4.105 0.002 RESID 496 (C): 0.271 -0.019 -0.775 1.629 1.231 0.469 RESID 497 (I): 3.049 -0.044 1.065 -1.116 1.732 -0.101 RESID 498 (V): 2.074 0.179 -1.316 -0.883 0.964 0.730 RESID 499 (C): 5.484 0.304 2.121 0.358 1.950 0.329 RESID 500 (K): -1.025 0.231 0.451 0.369 -1.393 -0.098 RESID 501 (R): 1.514 -0.111 -0.079 2.421 -1.488 0.286 RESID 502 (S): -4.930 0.272 1.184 -1.758 0.679 -0.727 RESID 503 (Y): -1.175 0.431 -1.780 0.004 0.692 0.272 RESID 504 (V): -2.087 0.356 0.058 -1.420 1.304 1.402 RESID 505 (C): -1.909 0.243 1.619 -0.108 7.010 -0.137 RESID 506 (L): 6.731 -0.421 -3.251 -0.548 -2.040 0.056 RESID 507 (T): -2.216 -0.115 2.572 -1.276 -1.918 -0.044 RESID 508 (S): 2.060 0.008 2.467 -1.242 0.275 -0.965 RESID 509 (L): 3.149 -0.162 -1.005 -0.357 -2.697 0.117 RESID 510 (R): 1.325 0.025 -0.202 3.090 -0.178 -0.315 RESID 511 (R): 2.551 0.175 -0.194 0.052 -0.219 0.011 RESID 512 (H): -1.987 -0.017 0.765 -1.358 -2.479 -0.082 RESID 513 (F): -1.728 -0.396 -0.443 -0.235 0.018 -0.043 RESID 514 (N): -4.229 0.682 -0.891 -0.573 1.679 0.936 RESID 515 (I): -4.632 -0.104 -0.295 -0.085 -0.215 0.110 RESID 516 (H): -4.074 0.242 -1.358 -3.558 -2.610 -0.234 RESID 517 (S): -1.562 0.039 1.339 -1.996 -0.529 0.040 RESID 518 (W): 4.293 -0.383 -0.616 -0.639 -1.182 1.584 RESID 519 (E): 2.178 -0.163 -1.341 0.590 -0.934 0.049 RESID 520 (K): -1.076 0.142 3.202 -1.101 0.697 0.931 RESID 521 (K): -3.623 0.301 -0.723 -0.984 1.423 0.010 RESID 522 (Y): -3.922 0.120 1.011 -0.358 -0.964 -0.668 RESID 523 (P): ----- 0.182 ----- -0.662 -0.211 ----- RESID 524 (C): 1.368 0.124 0.187 1.719 0.117 0.443 RESID 525 (R): 4.330 0.181 -0.763 -0.112 -2.449 0.502 RESID 526 (Y): 4.313 0.209 1.062 -0.339 -0.414 2.329 RESID 527 (C): 8.075 0.235 0.444 2.290 -1.232 1.002 RESID 528 (E): -2.442 0.267 -3.095 0.677 0.352 0.114 RESID 529 (K): 2.989 -0.172 1.965 0.686 -0.027 1.087 RESID 530 (V): -4.782 0.117 -0.512 -0.429 0.473 -0.182 RESID 531 (F): -4.121 ----- -0.485 0.171 0.846 -0.615 RESID 532 (P): ----- 0.266 ----- -0.802 -2.029 ----- RESID 533 (L): 5.079 -0.201 -1.935 2.013 -0.992 -0.991 RESID 534 (A): 0.675 -0.548 -3.294 -0.480 0.928 -0.304 RESID 535 (E): 1.178 0.664 1.725 -0.609 ----- 0.803 RESID 536 (Y): -4.381 0.200 -0.007 -2.435 -1.680 -1.632 RESID 537 (R): 0.666 -0.091 1.110 -0.575 -2.744 -0.329 RESID 538 (T): 3.024 -0.062 0.752 -0.766 -1.432 0.022 RESID 539 (K): -2.045 -0.032 -3.020 -1.313 0.040 -0.293 RESID 540 (H): -0.534 0.197 2.105 -0.725 -1.562 -0.268 RESID 541 (E): 2.057 -0.190 -1.088 1.809 -0.105 0.972 RESID 542 (I): 1.734 0.468 1.976 -3.125 -1.263 -0.157 RESID 543 (H): -0.056 -0.063 1.770 0.044 -2.952 0.187 RESID 544 (H): -0.461 -0.040 1.371 -0.635 6.499 0.067 RESID 545 (T): -1.702 0.082 1.195 -1.191 -0.785 -0.104 RESID 546 (G): 2.807 ----- 4.214 0.225 ----- 0.461 RESID 547 (E): 3.282 -0.249 -2.149 0.015 -1.429 -0.247 RESID 548 (R): 3.897 -0.020 -0.940 -0.555 -1.102 0.312 RESID 549 (R): 0.852 -0.201 0.350 0.995 -0.071 0.625 RESID 550 (Y): -1.900 ----- 1.228 1.433 -0.152 0.580 RESID 551 (Q): 0.905 0.258 0.250 -0.794 -0.814 0.274 RESID 552 (C): 2.522 -0.220 -0.051 -0.478 1.426 0.187 RESID 553 (L): 3.947 -0.075 -0.593 -0.409 -1.876 -0.481 RESID 554 (A): 1.833 0.191 -0.470 -0.678 -2.182 0.654 RESID 555 (C): 1.475 0.305 3.023 -0.370 3.309 -0.026 RESID 556 (G): 4.777 ----- 1.729 0.358 ----- -0.417 RESID 557 (K): 1.770 -0.012 -1.286 0.934 0.417 0.459 RESID 558 (S): -1.110 0.388 0.970 -0.834 -0.399 -0.325 RESID 559 (F): -3.212 -0.043 -2.103 -0.334 2.185 0.342 RESID 560 (I): -1.207 0.463 1.265 -0.777 0.929 0.778 RESID 561 (N): 2.017 -0.323 0.555 -1.252 -0.286 -0.327 RESID 562 (Y): -1.987 ----- -4.410 -2.387 0.098 -0.650 RESID 563 (Q): 1.109 -0.273 -2.000 1.483 -2.284 0.010 RESID 564 (F): -1.168 0.295 1.939 -1.351 -0.172 -0.126 RESID 565 (M): 2.179 0.403 1.012 -0.084 ----- -0.893 RESID 566 (S): 0.131 -0.024 0.310 -0.777 -0.602 0.791 RESID 567 (S): -2.856 0.193 0.549 -0.454 -1.333 0.094 RESID 568 (H): -1.137 0.107 0.415 -0.499 -2.062 -0.666 RESID 569 (I): 1.201 -0.021 -2.318 1.567 -0.541 0.647 RESID 570 (K): -1.763 0.140 -0.288 -0.108 0.267 0.502 RESID 571 (S): -1.777 0.156 3.171 -1.652 -0.239 -0.112 RESID 572 (V): 0.767 -0.013 -0.611 -0.723 -0.684 0.452 RESID 573 (H): -2.851 0.391 2.203 -1.889 -2.198 -0.383 RESID 574 (S): 0.764 0.196 0.436 -1.538 -0.288 -0.586 RESID 575 (Q): -1.866 0.156 0.494 -1.056 -0.117 0.280 RESID 576 (D): -2.549 0.044 -2.787 0.205 -0.813 -0.334 RESID 577 (P): ----- 0.076 ----- -0.815 -0.590 ----- RESID 578 (S): 0.776 0.355 0.512 -1.217 0.225 -0.096 RESID 579 (G): 0.762 ----- 1.416 0.255 ----- 0.957 RESID 580 (D): 1.048 -0.075 -1.813 -0.477 -0.532 -0.005 RESID 581 (S): -0.233 0.054 1.494 -0.128 -1.199 -0.138 RESID 582 (K): 0.092 0.246 -0.837 -1.188 0.378 -0.086 RESID 583 (L): -0.798 -0.031 2.085 0.313 0.962 -0.045 RESID 584 (Y): 0.474 0.086 1.931 -0.587 0.369 0.570 RESID 585 (R): -0.637 -0.293 -1.760 -1.100 -0.772 0.150 RESID 586 (L): 1.652 -0.203 -2.306 -1.611 -1.949 -0.161 RESID 587 (H): 1.902 -0.552 1.808 2.013 -1.167 0.342 RESID 588 (P): ----- -0.127 ----- -0.636 -0.649 ----- RESID 589 (C): 2.201 -0.547 -0.679 0.800 -3.374 0.594 RESID 590 (R): 2.447 0.136 -1.840 -0.850 0.020 -1.892 RESID 591 (S): 0.239 -0.010 3.840 -1.429 -2.081 0.552 RESID 592 (L): 3.430 -0.044 -1.913 -0.613 1.848 0.012 RESID 593 (Q): 2.526 0.104 0.625 -1.583 -1.075 0.134 RESID 594 (I): -2.623 0.180 0.547 -0.185 1.488 -0.331 RESID 595 (R): 2.370 -0.240 -0.094 0.559 -0.067 0.890 RESID 596 (Q): 2.506 0.124 -0.010 -1.587 -0.332 0.173 RESID 597 (Y): -0.050 0.526 -1.508 -0.241 0.191 -0.291 RESID 598 (A): 6.054 0.078 0.395 -0.233 -0.643 0.739 RESID 599 (Y): 4.288 0.003 -3.434 -0.475 -1.523 0.860 RESID 600 (L): -0.507 -0.068 -2.100 -0.832 0.414 -0.180 RESID 601 (S): 1.819 0.112 3.227 -1.198 0.026 0.121 RESID 602 (D): -0.089 0.077 -2.337 -1.006 -1.426 0.816 RESID 603 (R): -1.598 0.235 -0.409 -2.076 0.042 -0.410 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 125 Average Difference: -0.413 +/- 2.622 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 132 Average Difference: -0.071 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 1.762 ppm Count: 126 Average Difference: -0.087 +/- 1.767 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 131 Average Difference: 0.431 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.591 ppm Count: 125 Average Difference: 0.364 +/- 1.555 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 125 Average Difference: -0.120 +/- 0.571 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 4.925 -0.110 RESID 473 (N): CA 52.204 52.204 52.701 -0.497 RESID 473 (N): CB 38.371 38.371 40.197 -1.826 RESID 474 (K): N 122.150 122.150 119.630 2.520 RESID 474 (K): HA 4.375 4.375 4.386 -0.011 RESID 474 (K): C 174.965 174.965 176.180 -1.215 RESID 474 (K): CA 55.944 55.944 55.629 0.315 RESID 474 (K): CB 32.405 32.405 34.568 -2.163 RESID 474 (K): H 8.586 8.586 8.494 0.092 RESID 475 (R): N 122.278 122.278 122.158 0.120 RESID 475 (R): HA 4.374 4.374 4.390 -0.016 RESID 475 (R): C 176.695 176.695 176.097 0.598 RESID 475 (R): CA 55.944 55.944 55.950 -0.006 RESID 475 (R): CB 30.164 30.164 28.591 1.573 RESID 475 (R): H 8.662 8.662 8.615 0.047 RESID 476 (M): N 122.046 122.046 124.410 -2.364 RESID 476 (M): HA 4.496 4.496 4.666 -0.170 RESID 476 (M): C 176.359 176.359 176.649 -0.290 RESID 476 (M): CA 54.537 54.537 55.840 -1.302 RESID 476 (M): CB 32.509 32.509 34.160 -1.651 RESID 476 (M): H 8.490 8.490 8.220 0.270 RESID 477 (K): N 123.768 123.768 122.530 1.238 RESID 477 (K): HA 4.384 4.384 4.523 -0.139 RESID 477 (K): C 176.015 176.015 175.010 1.005 RESID 477 (K): CA 55.834 55.834 56.352 -0.518 RESID 477 (K): CB 32.107 32.107 32.439 -0.332 RESID 477 (K): H 8.472 8.472 8.519 -0.047 RESID 478 (V): N 122.460 122.460 117.339 5.121 RESID 478 (V): HA 4.054 4.054 4.259 -0.205 RESID 478 (V): C 176.320 176.320 175.398 0.922 RESID 478 (V): CA 61.337 61.337 60.407 0.930 RESID 478 (V): CB 32.275 32.275 32.941 -0.666 RESID 478 (V): H 8.230 8.230 7.678 0.552 RESID 479 (K): N 126.119 126.119 121.207 4.912 RESID 479 (K): HA 4.365 4.365 4.117 0.248 RESID 479 (K): C 175.605 175.605 176.275 -0.670 RESID 479 (K): CA 55.006 55.006 55.925 -0.919 RESID 479 (K): CB 32.098 32.098 32.956 -0.858 RESID 479 (K): H 8.453 8.453 8.223 0.230 RESID 480 (H): N 121.065 121.065 126.231 -5.166 RESID 480 (H): HA 4.713 4.713 4.526 0.187 RESID 480 (H): C 175.937 175.937 174.403 1.534 RESID 480 (H): CA 54.537 54.537 55.851 -1.314 RESID 480 (H): CB 30.047 30.047 29.055 0.992 RESID 480 (H): H 8.559 8.559 8.474 0.085 RESID 481 (D): HA 4.392 4.392 4.703 -0.311 RESID 481 (D): C 174.413 174.413 175.641 -1.228 RESID 481 (D): CA 52.907 52.907 52.791 0.117 RESID 481 (D): CB 39.543 39.543 40.399 -0.856 RESID 482 (D): N 118.362 118.362 117.076 1.286 RESID 482 (D): HA 4.710 4.710 4.472 0.238 RESID 482 (D): C 175.104 175.104 175.049 0.055 RESID 482 (D): CA 53.376 53.376 53.350 0.026 RESID 482 (D): CB 39.308 39.308 40.705 -1.397 RESID 482 (D): H 8.216 8.216 7.605 0.611 RESID 483 (H): N 113.578 113.578 113.821 -0.243 RESID 483 (H): HA 5.886 5.886 5.341 0.545 RESID 483 (H): C 175.274 175.274 172.692 2.582 RESID 483 (H): CA 55.241 55.241 55.599 -0.358 RESID 483 (H): CB 32.040 32.040 31.443 0.597 RESID 483 (H): H 7.692 7.692 7.258 0.434 RESID 484 (Y): N 116.271 116.271 114.385 1.886 RESID 484 (Y): HA 5.003 5.003 4.913 0.090 RESID 484 (Y): C 180.038 180.038 173.595 6.443 RESID 484 (Y): CA 55.241 55.241 56.332 -1.091 RESID 484 (Y): CB 39.777 39.777 40.410 -0.633 RESID 484 (Y): H 8.493 8.493 8.708 -0.215 RESID 485 (E): N 120.840 120.840 121.505 -0.665 RESID 485 (E): HA 5.301 5.301 5.363 -0.062 RESID 485 (E): C 174.101 174.101 175.834 -1.733 RESID 485 (E): CA 54.772 54.772 55.687 -0.915 RESID 485 (E): CB 31.337 31.337 31.391 -0.054 RESID 485 (E): H 8.873 8.873 8.765 0.108 RESID 486 (L): N 125.807 125.807 126.333 -0.526 RESID 486 (L): HA 4.762 4.762 4.848 -0.086 RESID 486 (L): C 175.613 175.613 174.965 0.648 RESID 486 (L): CA 53.645 53.645 54.416 -0.771 RESID 486 (L): CB 45.873 45.873 45.408 0.465 RESID 486 (L): H 8.957 8.957 8.966 -0.009 RESID 487 (I): N 125.332 125.332 127.710 -2.378 RESID 487 (I): HA 5.007 5.007 4.540 0.467 RESID 487 (I): C 174.543 174.543 175.355 -0.812 RESID 487 (I): CA 59.695 59.695 61.164 -1.470 RESID 487 (I): CB 37.433 37.433 38.319 -0.886 RESID 487 (I): H 8.549 8.549 8.441 0.108 RESID 488 (V): N 129.307 129.307 128.126 1.181 RESID 488 (V): HA 4.304 4.304 4.162 0.142 RESID 488 (V): C 176.678 176.678 175.456 1.222 RESID 488 (V): CA 60.868 60.868 60.492 0.376 RESID 488 (V): CB 33.681 33.681 34.192 -0.511 RESID 488 (V): H 9.456 9.456 8.609 0.847 RESID 489 (D): N 128.884 128.884 127.551 1.333 RESID 489 (D): HA 4.301 4.301 4.248 0.053 RESID 489 (D): C 176.084 176.084 177.188 -1.104 RESID 489 (D): CA 54.537 54.537 54.724 -0.187 RESID 489 (D): CB 39.074 39.074 40.536 -1.462 RESID 489 (D): H 9.144 9.144 9.100 0.044 RESID 490 (G): N 102.410 102.410 102.337 0.073 RESID 490 (G): C 175.998 175.998 173.954 2.044 RESID 490 (G): CA 44.818 44.818 45.443 -0.625 RESID 490 (G): H 8.210 8.210 8.333 -0.123 RESID 491 (R): N 122.605 122.605 120.361 2.244 RESID 491 (R): HA 4.597 4.597 4.643 -0.046 RESID 491 (R): C 173.256 173.256 175.106 -1.850 RESID 491 (R): CA 53.610 53.610 54.288 -0.678 RESID 491 (R): CB 32.040 32.040 32.056 -0.016 RESID 491 (R): H 7.938 7.938 7.825 0.113 RESID 492 (V): N 123.769 123.769 124.014 -0.245 RESID 492 (V): HA 4.128 4.128 3.800 0.328 RESID 492 (V): C 173.470 173.470 175.143 -1.673 RESID 492 (V): CA 62.210 62.210 62.398 -0.188 RESID 492 (V): CB 32.040 32.040 31.427 0.613 RESID 492 (V): H 8.157 8.157 8.582 -0.425 RESID 493 (Y): N 124.842 124.842 126.603 -1.761 RESID 493 (Y): HA 4.632 4.632 4.705 -0.073 RESID 493 (Y): C 174.288 174.288 175.193 -0.905 RESID 493 (Y): CA 56.308 56.308 53.836 2.472 RESID 493 (Y): CB 40.481 40.481 40.543 -0.062 RESID 493 (Y): H 8.981 8.981 8.693 0.288 RESID 494 (Y): N 120.511 120.511 119.414 1.097 RESID 494 (Y): HA 4.763 4.763 5.190 -0.427 RESID 494 (Y): C 173.811 173.811 175.504 -1.693 RESID 494 (Y): CA 56.764 56.764 56.589 0.175 RESID 494 (Y): CB 38.722 38.722 39.382 -0.660 RESID 494 (Y): H 9.235 9.235 9.141 0.094 RESID 495 (I): N 124.930 124.930 123.059 1.871 RESID 495 (I): HA 4.780 4.780 4.860 -0.080 RESID 495 (I): C 174.764 174.764 175.588 -0.824 RESID 495 (I): CA 57.714 57.714 59.288 -1.574 RESID 495 (I): CB 36.729 36.729 40.318 -3.589 RESID 495 (I): H 9.136 9.136 9.170 -0.034 RESID 496 (C): N 127.535 127.535 127.847 -0.312 RESID 496 (C): HA 4.745 4.745 4.923 -0.178 RESID 496 (C): C 176.128 176.128 177.018 -0.890 RESID 496 (C): CA 60.574 60.574 58.849 1.725 RESID 496 (C): CB 29.227 29.227 27.973 1.254 RESID 496 (C): H 9.016 9.016 8.828 0.188 RESID 497 (I): N 129.645 129.645 126.559 3.086 RESID 497 (I): HA 4.176 4.176 4.216 -0.040 RESID 497 (I): C 177.925 177.925 176.857 1.068 RESID 497 (I): CA 63.447 63.447 64.467 -1.020 RESID 497 (I): CB 39.543 39.543 37.805 1.738 RESID 497 (I): H 8.295 8.295 8.398 -0.103 RESID 498 (V): N 123.791 123.791 121.877 1.914 RESID 498 (V): HA 3.939 3.939 3.763 0.176 RESID 498 (V): C 176.127 176.127 177.405 -1.278 RESID 498 (V): CA 64.619 64.619 65.519 -0.900 RESID 498 (V): CB 32.275 32.275 31.345 0.930 RESID 498 (V): H 8.993 8.993 8.284 0.709 RESID 499 (C): N 117.267 117.267 111.736 5.531 RESID 499 (C): HA 5.157 5.157 4.846 0.311 RESID 499 (C): C 177.106 177.106 174.988 2.118 RESID 499 (C): CA 57.820 57.820 57.302 0.518 RESID 499 (C): CB 31.571 31.571 29.410 2.161 RESID 499 (C): H 8.307 8.307 8.018 0.289 RESID 500 (K): N 117.950 117.950 119.267 -1.317 RESID 500 (K): HA 4.306 4.306 4.091 0.215 RESID 500 (K): C 175.869 175.869 175.442 0.427 RESID 500 (K): CA 57.585 57.585 57.276 0.309 RESID 500 (K): CB 28.289 28.289 29.789 -1.500 RESID 500 (K): H 8.169 8.169 8.210 -0.042 RESID 501 (R): N 121.270 121.270 119.658 1.612 RESID 501 (R): HA 4.090 4.090 4.250 -0.160 RESID 501 (R): C 175.587 175.587 175.839 -0.252 RESID 501 (R): CA 58.289 58.289 55.954 2.335 RESID 501 (R): CB 29.694 29.694 31.372 -1.678 RESID 501 (R): H 8.071 8.071 7.900 0.171 RESID 502 (S): N 112.997 112.997 118.041 -5.044 RESID 502 (S): HA 5.003 5.003 4.751 0.252 RESID 502 (S): C 174.417 174.417 173.247 1.170 RESID 502 (S): CA 55.475 55.475 57.413 -1.938 RESID 502 (S): CB 65.088 65.088 64.410 0.678 RESID 502 (S): H 7.553 7.553 8.307 -0.754 RESID 503 (Y): N 121.115 121.115 122.434 -1.319 RESID 503 (Y): HA 4.996 4.996 4.728 0.268 RESID 503 (Y): C 173.707 173.707 175.554 -1.847 RESID 503 (Y): CA 57.585 57.585 58.146 -0.561 RESID 503 (Y): CB 42.244 42.244 42.331 -0.087 RESID 503 (Y): H 8.958 8.958 8.439 0.519 RESID 504 (V): N 119.390 119.390 120.590 -1.200 RESID 504 (V): HA 4.376 4.376 4.065 0.311 RESID 504 (V): C 176.390 176.390 175.575 0.815 RESID 504 (V): CA 62.275 62.275 63.859 -1.584 RESID 504 (V): CB 33.025 33.025 32.563 0.462 RESID 504 (V): H 9.988 9.988 8.623 1.365 RESID 505 (C): N 113.800 113.800 116.633 -2.833 RESID 505 (C): HA 4.998 4.998 4.773 0.225 RESID 505 (C): C 176.603 176.603 174.920 1.683 RESID 505 (C): CA 56.647 56.647 57.916 -1.268 RESID 505 (C): CB 38.406 38.406 31.286 7.120 RESID 505 (C): H 7.518 7.518 7.814 -0.296 RESID 506 (L): N 129.535 129.535 124.837 4.698 RESID 506 (L): HA 3.325 3.325 3.497 -0.172 RESID 506 (L): C 174.727 174.727 178.022 -3.295 RESID 506 (L): CA 56.647 56.647 58.208 -1.561 RESID 506 (L): CB 39.308 39.308 41.248 -1.940 RESID 506 (L): H 8.602 8.602 8.724 -0.122 RESID 507 (T): N 108.833 108.833 109.132 -0.299 RESID 507 (T): HA 3.820 3.820 3.819 0.001 RESID 507 (T): C 178.905 178.905 176.981 1.924 RESID 507 (T): CA 64.150 64.150 65.577 -1.427 RESID 507 (T): CB 66.260 66.260 68.058 -1.798 RESID 507 (T): H 8.087 8.087 8.112 -0.025 RESID 508 (S): N 119.009 119.009 118.212 0.797 RESID 508 (S): HA 4.123 4.123 4.099 0.024 RESID 508 (S): C 178.467 178.467 176.004 2.463 RESID 508 (S): CA 59.461 59.461 60.880 -1.419 RESID 508 (S): CB 62.978 62.978 62.999 -0.021 RESID 508 (S): H 7.230 7.230 7.452 -0.222 RESID 509 (L): N 127.365 127.365 123.352 4.013 RESID 509 (L): HA 3.216 3.216 3.166 0.050 RESID 509 (L): C 176.740 176.740 177.853 -1.113 RESID 509 (L): CA 57.351 57.351 57.777 -0.426 RESID 509 (L): CB 39.074 39.074 41.756 -2.682 RESID 509 (L): H 7.114 7.114 7.582 -0.468 RESID 510 (R): N 119.955 119.955 118.293 1.662 RESID 510 (R): HA 3.843 3.843 3.929 -0.086 RESID 510 (R): C 178.472 178.472 178.771 -0.299 RESID 510 (R): CA 61.766 61.766 58.152 3.614 RESID 510 (R): CB 28.992 28.992 28.998 -0.006 RESID 510 (R): H 8.100 8.100 8.443 -0.343 RESID 511 (R): N 120.947 120.947 118.964 1.983 RESID 511 (R): HA 4.078 4.078 3.863 0.215 RESID 511 (R): C 178.262 178.262 177.713 0.549 RESID 511 (R): CA 59.054 59.054 59.327 -0.273 RESID 511 (R): CB 29.695 29.695 29.793 -0.098 RESID 511 (R): H 7.802 7.802 7.967 -0.165 RESID 512 (H): N 116.820 116.820 117.528 -0.708 RESID 512 (H): HA 4.219 4.219 4.274 -0.055 RESID 512 (H): C 178.069 178.069 177.386 0.683 RESID 512 (H): CA 57.507 57.507 58.471 -0.964 RESID 512 (H): CB 27.390 27.390 30.111 -2.721 RESID 512 (H): H 7.809 7.809 7.611 0.198 RESID 513 (F): N 118.415 118.415 121.479 -3.064 RESID 513 (F): HA 3.620 3.620 3.923 -0.303 RESID 513 (F): C 176.026 176.026 176.546 -0.520 RESID 513 (F): CA 61.102 61.102 61.529 -0.427 RESID 513 (F): CB 38.996 38.996 39.060 -0.065 RESID 513 (F): H 8.898 8.898 8.757 0.141 RESID 514 (N): N 114.080 114.080 118.411 -4.331 RESID 514 (N): HA 4.988 4.988 4.387 0.601 RESID 514 (N): C 176.236 176.236 177.197 -0.961 RESID 514 (N): CA 55.006 55.006 55.625 -0.619 RESID 514 (N): CB 40.129 40.129 38.557 1.572 RESID 514 (N): H 8.678 8.678 7.840 0.838 RESID 515 (I): N 114.035 114.035 118.546 -4.511 RESID 515 (I): HA 2.997 2.997 3.151 -0.154 RESID 515 (I): C 176.292 176.292 175.777 0.515 RESID 515 (I): CA 63.447 63.447 63.249 0.198 RESID 515 (I): CB 37.198 37.198 37.545 -0.347 RESID 515 (I): H 7.919 7.919 7.690 0.229 RESID 516 (H): N 113.136 113.136 117.566 -4.430 RESID 516 (H): HA 4.767 4.767 4.532 0.235 RESID 516 (H): C 175.870 175.870 177.235 -1.365 RESID 516 (H): CA 54.542 54.542 58.296 -3.754 RESID 516 (H): CB 27.585 27.585 30.149 -2.564 RESID 516 (H): H 7.170 7.170 7.512 -0.342 RESID 517 (S): N 112.852 112.852 113.988 -1.136 RESID 517 (S): HA 4.359 4.359 4.314 0.045 RESID 517 (S): C 177.067 177.067 175.415 1.652 RESID 517 (S): CA 58.758 58.758 59.431 -0.673 RESID 517 (S): CB 63.447 63.447 64.234 -0.787 RESID 517 (S): H 7.886 7.886 7.696 0.190 RESID 518 (W): N 122.824 122.824 120.977 1.847 RESID 518 (W): HA 4.005 4.005 4.353 -0.348 RESID 518 (W): C 175.133 175.133 176.829 -1.696 RESID 518 (W): CA 57.820 57.820 58.481 -0.661 RESID 518 (W): CB 25.710 25.710 26.497 -0.787 RESID 518 (W): H 9.274 9.274 7.537 1.737 RESID 519 (E): N 119.673 119.673 116.759 2.914 RESID 519 (E): HA 4.042 4.042 4.108 -0.066 RESID 519 (E): C 175.353 175.353 176.467 -1.114 RESID 519 (E): CA 58.758 58.758 58.331 0.427 RESID 519 (E): CB 29.695 29.695 29.939 -0.244 RESID 519 (E): H 7.828 7.828 7.883 -0.055 RESID 520 (K): N 118.358 118.358 119.175 -0.817 RESID 520 (K): HA 4.544 4.544 4.451 0.093 RESID 520 (K): C 178.036 178.036 174.572 3.464 RESID 520 (K): CA 53.845 53.845 55.232 -1.387 RESID 520 (K): CB 34.385 34.385 35.072 -0.687 RESID 520 (K): H 9.085 9.085 7.829 1.256 RESID 521 (K): N 118.859 118.859 122.781 -3.922 RESID 521 (K): HA 4.658 4.658 4.525 0.133 RESID 521 (K): C 175.168 175.168 175.815 -0.647 RESID 521 (K): CA 54.537 54.537 55.476 -0.939 RESID 521 (K): CB 35.323 35.323 34.184 1.139 RESID 521 (K): H 8.238 8.238 8.525 -0.287 RESID 522 (Y): N 117.305 117.305 121.474 -4.169 RESID 522 (Y): HA 5.028 5.028 4.916 0.112 RESID 522 (Y): C 175.016 175.016 174.086 0.930 RESID 522 (Y): CA 54.537 54.537 55.066 -0.529 RESID 522 (Y): CB 37.198 37.198 38.247 -1.049 RESID 522 (Y): H 7.788 7.788 8.585 -0.797 RESID 523 (P): HA 5.026 5.026 4.871 0.155 RESID 523 (P): CA 61.806 61.806 62.422 -0.617 RESID 523 (P): CB 31.839 31.839 32.245 -0.406 RESID 524 (C): N 126.569 126.569 124.631 1.938 RESID 524 (C): HA 4.739 4.739 4.637 0.102 RESID 524 (C): C 176.841 176.841 176.403 0.438 RESID 524 (C): CA 60.290 60.290 58.353 1.937 RESID 524 (C): CB 29.344 29.344 29.279 0.065 RESID 524 (C): H 9.210 9.210 8.743 0.467 RESID 525 (R): N 130.294 130.294 125.800 4.494 RESID 525 (R): HA 4.285 4.285 4.139 0.146 RESID 525 (R): C 176.390 176.390 177.165 -0.775 RESID 525 (R): CA 58.043 58.043 58.050 -0.007 RESID 525 (R): CB 27.576 27.576 30.084 -2.508 RESID 525 (R): H 9.724 9.724 9.330 0.394 RESID 526 (Y): N 122.622 122.622 118.619 4.003 RESID 526 (Y): HA 4.517 4.517 4.353 0.164 RESID 526 (Y): C 176.659 176.659 175.744 0.915 RESID 526 (Y): CA 58.054 58.054 58.141 -0.087 RESID 526 (Y): CB 37.628 37.628 38.118 -0.491 RESID 526 (Y): H 10.439 10.439 8.150 2.289 RESID 527 (C): N 122.873 122.873 115.285 7.588 RESID 527 (C): HA 5.153 5.153 4.930 0.223 RESID 527 (C): C 175.243 175.243 174.542 0.701 RESID 527 (C): CA 58.148 58.148 56.108 2.040 RESID 527 (C): CB 30.164 30.164 31.407 -1.243 RESID 527 (C): H 8.462 8.462 7.431 1.031 RESID 528 (E): N 115.906 115.906 118.467 -2.561 RESID 528 (E): HA 4.453 4.453 4.178 0.275 RESID 528 (E): C 173.484 173.484 176.514 -3.030 RESID 528 (E): CA 57.390 57.390 56.687 0.703 RESID 528 (E): CB 29.608 29.608 29.133 0.475 RESID 528 (E): H 8.704 8.704 8.581 0.123 RESID 529 (K): N 125.068 125.068 121.919 3.149 RESID 529 (K): HA 4.041 4.041 4.221 -0.180 RESID 529 (K): C 176.881 176.881 174.817 2.064 RESID 529 (K): CA 57.585 57.585 56.834 0.751 RESID 529 (K): CB 33.212 33.212 33.295 -0.083 RESID 529 (K): H 8.696 8.696 7.567 1.129 RESID 530 (V): N 119.525 119.525 123.761 -4.236 RESID 530 (V): HA 4.541 4.541 4.275 0.266 RESID 530 (V): C 175.118 175.118 175.467 -0.349 RESID 530 (V): CA 60.633 60.633 60.942 -0.309 RESID 530 (V): CB 34.150 34.150 33.987 0.163 RESID 530 (V): H 8.054 8.054 8.184 -0.130 RESID 531 (F): N 122.568 122.568 125.954 -3.386 RESID 531 (F): C 174.185 174.185 174.513 -0.328 RESID 531 (F): CA 55.586 55.586 55.172 0.414 RESID 531 (F): CB 41.184 41.184 40.599 0.585 RESID 531 (F): H 8.167 8.167 8.642 -0.475 RESID 532 (P): HA 4.359 4.359 4.195 0.164 RESID 532 (P): CA 62.216 62.216 63.022 -0.806 RESID 532 (P): CB 29.930 29.930 31.895 -1.965 RESID 533 (L): N 122.335 122.335 118.390 3.945 RESID 533 (L): HA 4.086 4.086 4.229 -0.143 RESID 533 (L): C 175.091 175.091 176.726 -1.635 RESID 533 (L): CA 55.006 55.006 53.096 1.910 RESID 533 (L): CB 43.529 43.529 44.397 -0.868 RESID 533 (L): H 6.587 6.587 7.480 -0.893 RESID 534 (A): N 126.722 126.722 125.206 1.516 RESID 534 (A): HA 2.993 2.993 3.457 -0.464 RESID 534 (A): C 175.439 175.439 178.926 -3.487 RESID 534 (A): CA 54.537 54.537 54.748 -0.211 RESID 534 (A): CB 18.452 18.452 17.465 0.987 RESID 534 (A): H 7.698 7.698 8.130 -0.432 RESID 535 (E): N 119.354 119.354 119.050 0.304 RESID 535 (E): HA 4.675 4.675 4.055 0.620 RESID 535 (E): C 180.126 180.126 178.702 1.424 RESID 535 (E): CA 58.526 58.526 59.803 -1.277 RESID 535 (E): H 9.535 9.535 8.743 0.792 RESID 536 (Y): N 114.592 114.592 117.765 -3.173 RESID 536 (Y): HA 4.368 4.368 4.172 0.196 RESID 536 (Y): C 178.004 178.004 177.611 0.393 RESID 536 (Y): CA 56.179 56.179 58.128 -1.949 RESID 536 (Y): CB 35.556 35.556 37.122 -1.566 RESID 536 (Y): H 6.552 6.552 8.009 -1.457 RESID 537 (R): N 119.820 119.820 120.962 -1.142 RESID 537 (R): HA 3.209 3.209 3.867 -0.658 RESID 537 (R): C 179.469 179.469 178.209 1.260 RESID 537 (R): CA 59.131 59.131 60.199 -1.068 RESID 537 (R): CB 27.179 27.179 30.010 -2.831 RESID 537 (R): H 7.016 7.016 7.368 -0.352 RESID 538 (T): N 120.080 120.080 116.883 3.197 RESID 538 (T): HA 3.939 3.939 4.054 -0.115 RESID 538 (T): C 177.538 177.538 176.876 0.662 RESID 538 (T): CA 66.026 66.026 66.473 -0.447 RESID 538 (T): CB 66.964 66.964 68.677 -1.713 RESID 538 (T): H 8.410 8.410 8.349 0.061 RESID 539 (K): N 117.252 117.252 119.584 -2.332 RESID 539 (K): HA 4.054 4.054 4.146 -0.092 RESID 539 (K): C 176.139 176.139 178.889 -2.750 RESID 539 (K): CA 57.116 57.116 58.466 -1.350 RESID 539 (K): CB 31.859 31.859 31.709 0.150 RESID 539 (K): H 8.012 8.012 8.280 -0.268 RESID 540 (H): N 118.983 118.983 120.179 -1.196 RESID 540 (H): HA 4.548 4.548 4.445 0.103 RESID 540 (H): C 179.568 179.568 177.624 1.944 RESID 540 (H): CA 58.758 58.758 59.389 -0.631 RESID 540 (H): CB 28.260 28.260 29.992 -1.732 RESID 540 (H): H 7.536 7.536 7.856 -0.320 RESID 541 (E): N 122.073 122.073 119.929 2.144 RESID 541 (E): HA 4.215 4.215 4.404 -0.189 RESID 541 (E): C 177.829 177.829 178.967 -1.138 RESID 541 (E): CA 61.181 61.181 59.369 1.812 RESID 541 (E): CB 29.712 29.712 29.853 -0.141 RESID 541 (E): H 9.540 9.540 8.444 1.096 RESID 542 (I): N 121.307 121.307 119.703 1.604 RESID 542 (I): HA 4.335 4.335 3.834 0.501 RESID 542 (I): C 179.666 179.666 177.817 1.849 RESID 542 (I): CA 61.806 61.806 65.268 -3.462 RESID 542 (I): CB 36.729 36.729 38.175 -1.446 RESID 542 (I): H 8.275 8.275 8.473 -0.198 RESID 543 (H): N 118.514 118.514 117.167 1.347 RESID 543 (H): HA 4.257 4.257 4.239 0.018 RESID 543 (H): C 178.283 178.283 176.729 1.554 RESID 543 (H): CA 58.758 58.758 58.593 0.165 RESID 543 (H): CB 26.882 26.882 30.069 -3.187 RESID 543 (H): H 7.744 7.744 7.479 0.265 RESID 544 (H): N 115.805 115.805 116.477 -0.672 RESID 544 (H): HA 4.317 4.317 4.379 -0.062 RESID 544 (H): C 178.058 178.058 176.842 1.216 RESID 544 (H): CA 58.054 58.054 58.664 -0.610 RESID 544 (H): CB 36.882 36.882 30.292 6.590 RESID 544 (H): H 7.537 7.537 7.480 0.057 RESID 545 (T): N 109.469 109.469 107.985 1.484 RESID 545 (T): HA 4.184 4.184 4.029 0.155 RESID 545 (T): C 177.277 177.277 176.123 1.154 RESID 545 (T): CA 62.509 62.509 63.188 -0.679 RESID 545 (T): CB 68.839 68.839 69.852 -1.013 RESID 545 (T): H 7.991 7.991 7.923 0.068 RESID 546 (G): N 113.407 113.407 110.662 2.745 RESID 546 (G): C 177.501 177.501 173.794 3.707 RESID 546 (G): CA 44.935 44.935 45.281 -0.346 RESID 546 (G): H 8.530 8.530 8.018 0.511 RESID 547 (E): N 123.901 123.901 120.418 3.483 RESID 547 (E): HA 3.913 3.913 4.097 -0.184 RESID 547 (E): C 173.687 173.687 176.113 -2.426 RESID 547 (E): CA 56.413 56.413 56.869 -0.456 RESID 547 (E): CB 29.123 29.123 30.456 -1.333 RESID 547 (E): H 7.301 7.301 7.559 -0.258 RESID 548 (R): N 128.505 128.505 126.122 2.383 RESID 548 (R): HA 4.444 4.444 4.361 0.083 RESID 548 (R): C 175.180 175.180 176.434 -1.254 RESID 548 (R): CA 55.059 55.059 57.038 -1.979 RESID 548 (R): CB 29.227 29.227 30.393 -1.166 RESID 548 (R): H 8.752 8.752 8.626 0.126 RESID 549 (R): N 121.815 121.815 119.723 2.092 RESID 549 (R): HA 4.205 4.205 4.571 -0.366 RESID 549 (R): C 175.850 175.850 176.026 -0.176 RESID 549 (R): CA 57.350 57.350 56.887 0.463 RESID 549 (R): CB 32.980 32.980 33.735 -0.755 RESID 549 (R): H 9.440 9.440 8.814 0.626 RESID 550 (Y): N 116.087 116.087 119.673 -3.586 RESID 550 (Y): C 176.129 176.129 174.846 1.283 RESID 550 (Y): CA 58.169 58.169 57.308 0.861 RESID 550 (Y): CB 38.994 38.994 38.651 0.343 RESID 550 (Y): H 8.287 8.287 7.877 0.410 RESID 551 (Q): N 125.096 125.096 124.558 0.538 RESID 551 (Q): HA 5.275 5.275 5.131 0.144 RESID 551 (Q): C 175.080 175.080 174.881 0.199 RESID 551 (Q): CA 53.610 53.610 54.187 -0.577 RESID 551 (Q): CB 31.152 31.152 32.385 -1.233 RESID 551 (Q): H 9.656 9.656 9.306 0.350 RESID 552 (C): N 128.697 128.697 125.920 2.777 RESID 552 (C): HA 4.584 4.584 4.813 -0.229 RESID 552 (C): C 175.231 175.231 175.261 -0.030 RESID 552 (C): CA 59.461 59.461 59.950 -0.489 RESID 552 (C): CB 29.695 29.695 28.346 1.349 RESID 552 (C): H 9.427 9.427 9.287 0.140 RESID 553 (L): N 130.168 130.168 126.152 4.016 RESID 553 (L): HA 4.396 4.396 4.473 -0.077 RESID 553 (L): C 177.402 177.402 178.023 -0.621 RESID 553 (L): CA 55.710 55.710 56.123 -0.413 RESID 553 (L): CB 40.246 40.246 42.123 -1.877 RESID 553 (L): H 8.632 8.632 9.088 -0.456 RESID 554 (A): N 125.048 125.048 123.220 1.828 RESID 554 (A): HA 4.295 4.295 4.116 0.179 RESID 554 (A): C 177.657 177.657 178.141 -0.484 RESID 554 (A): CA 53.610 53.610 54.317 -0.707 RESID 554 (A): CB 16.577 16.577 18.805 -2.228 RESID 554 (A): H 8.847 8.847 8.182 0.664 RESID 555 (C): N 113.388 113.388 112.477 0.911 RESID 555 (C): HA 5.299 5.299 4.986 0.313 RESID 555 (C): C 178.854 178.854 175.845 3.009 RESID 555 (C): CA 57.820 57.820 57.235 0.585 RESID 555 (C): CB 31.665 31.665 29.548 2.117 RESID 555 (C): H 8.146 8.146 7.804 0.342 RESID 556 (G): N 114.264 114.264 109.840 4.424 RESID 556 (G): C 176.084 176.084 174.635 1.449 RESID 556 (G): CA 45.639 45.639 45.447 0.192 RESID 556 (G): H 8.104 8.104 8.500 -0.396 RESID 557 (K): N 123.318 123.318 121.383 1.935 RESID 557 (K): HA 4.110 4.110 4.094 0.016 RESID 557 (K): C 174.300 174.300 175.641 -1.341 RESID 557 (K): CA 57.585 57.585 56.680 0.905 RESID 557 (K): CB 33.447 33.447 32.975 0.472 RESID 557 (K): H 8.043 8.043 7.578 0.465 RESID 558 (S): N 115.947 115.947 116.765 -0.818 RESID 558 (S): HA 5.661 5.661 5.073 0.588 RESID 558 (S): C 174.321 174.321 173.393 0.928 RESID 558 (S): CA 56.179 56.179 57.235 -1.056 RESID 558 (S): CB 65.088 65.088 65.204 -0.117 RESID 558 (S): H 7.864 7.864 8.175 -0.311 RESID 559 (F): N 117.815 117.815 120.440 -2.625 RESID 559 (F): HA 4.781 4.781 4.796 -0.015 RESID 559 (F): C 173.632 173.632 175.726 -2.094 RESID 559 (F): CA 56.687 56.687 57.046 -0.359 RESID 559 (F): CB 44.232 44.232 42.100 2.132 RESID 559 (F): H 9.488 9.488 8.970 0.518 RESID 560 (I): N 118.092 118.092 119.877 -1.785 RESID 560 (I): HA 4.470 4.470 4.161 0.309 RESID 560 (I): C 175.986 175.986 174.665 1.321 RESID 560 (I): CA 62.040 62.040 63.082 -1.042 RESID 560 (I): CB 39.308 39.308 38.480 0.828 RESID 560 (I): H 9.306 9.306 8.623 0.683 RESID 561 (N): N 114.751 114.751 112.388 2.363 RESID 561 (N): HA 4.683 4.683 5.033 -0.350 RESID 561 (N): C 175.350 175.350 174.448 0.902 RESID 561 (N): CA 50.797 50.797 51.679 -0.882 RESID 561 (N): CB 39.777 39.777 39.898 -0.121 RESID 561 (N): H 7.387 7.387 7.688 -0.301 RESID 562 (Y): N 118.833 118.833 120.561 -1.728 RESID 562 (Y): C 172.730 172.730 176.997 -4.267 RESID 562 (Y): CA 59.907 59.907 62.001 -2.094 RESID 562 (Y): CB 38.480 38.480 38.037 0.443 RESID 562 (Y): H 8.243 8.243 8.545 -0.302 RESID 563 (Q): N 119.525 119.525 118.521 1.004 RESID 563 (Q): HA 3.720 3.720 3.956 -0.236 RESID 563 (Q): C 176.326 176.326 178.334 -2.008 RESID 563 (Q): CA 61.102 61.102 59.729 1.373 RESID 563 (Q): CB 25.450 25.450 27.693 -2.243 RESID 563 (Q): H 8.524 8.524 8.408 0.116 RESID 564 (F): N 118.625 118.625 119.899 -1.274 RESID 564 (F): HA 4.427 4.427 4.148 0.279 RESID 564 (F): C 179.429 179.429 177.645 1.784 RESID 564 (F): CA 59.461 59.461 60.761 -1.300 RESID 564 (F): CB 38.488 38.488 38.571 -0.083 RESID 564 (F): H 8.904 8.904 9.031 -0.127 RESID 565 (M): N 120.996 120.996 119.864 1.132 RESID 565 (M): HA 3.720 3.720 2.951 0.769 RESID 565 (M): C 178.642 178.642 177.654 0.988 RESID 565 (M): CA 58.037 58.037 57.504 0.533 RESID 565 (M): H 7.153 7.153 7.637 -0.484 RESID 566 (S): N 115.706 115.706 115.023 0.683 RESID 566 (S): HA 3.720 3.720 3.804 -0.084 RESID 566 (S): C 176.710 176.710 176.431 0.279 RESID 566 (S): CA 60.633 60.633 61.537 -0.904 RESID 566 (S): CB 62.040 62.040 62.745 -0.705 RESID 566 (S): H 8.918 8.918 8.301 0.617 RESID 567 (S): N 114.335 114.335 117.042 -2.707 RESID 567 (S): HA 4.212 4.212 4.020 0.192 RESID 567 (S): C 176.849 176.849 176.446 0.403 RESID 567 (S): CA 60.868 60.868 61.367 -0.499 RESID 567 (S): CB 61.806 61.806 63.150 -1.344 RESID 567 (S): H 7.933 7.933 7.856 0.077 RESID 568 (H): N 120.659 120.659 121.624 -0.965 RESID 568 (H): HA 4.327 4.327 4.234 0.093 RESID 568 (H): C 177.652 177.652 177.340 0.312 RESID 568 (H): CA 58.992 58.992 59.350 -0.358 RESID 568 (H): CB 27.234 27.234 29.326 -2.092 RESID 568 (H): H 7.594 7.594 8.083 -0.489 RESID 569 (I): N 120.858 120.858 119.341 1.517 RESID 569 (I): HA 3.562 3.562 3.484 0.078 RESID 569 (I): C 175.925 175.925 178.308 -2.383 RESID 569 (I): CA 66.729 66.729 64.991 1.738 RESID 569 (I): CB 37.198 37.198 37.652 -0.454 RESID 569 (I): H 8.640 8.640 8.167 0.473 RESID 570 (K): N 118.876 118.876 120.283 -1.407 RESID 570 (K): HA 4.329 4.329 4.163 0.166 RESID 570 (K): C 178.927 178.927 179.016 -0.089 RESID 570 (K): CA 59.461 59.461 59.462 -0.001 RESID 570 (K): CB 32.743 32.743 32.387 0.356 RESID 570 (K): H 8.463 8.463 8.012 0.451 RESID 571 (S): N 112.612 112.612 113.479 -0.867 RESID 571 (S): HA 4.323 4.323 4.197 0.126 RESID 571 (S): C 179.258 179.258 176.141 3.117 RESID 571 (S): CA 59.930 59.930 60.615 -0.686 RESID 571 (S): CB 62.978 62.978 63.223 -0.245 RESID 571 (S): H 7.997 7.997 7.977 0.020 RESID 572 (V): N 120.208 120.208 119.641 0.567 RESID 572 (V): HA 3.789 3.789 3.843 -0.054 RESID 572 (V): C 176.245 176.245 176.957 -0.712 RESID 572 (V): CA 63.916 63.916 64.522 -0.606 RESID 572 (V): CB 31.337 31.337 32.015 -0.678 RESID 572 (V): H 8.615 8.615 8.069 0.546 RESID 573 (H): N 113.735 113.735 115.947 -2.212 RESID 573 (H): HA 5.102 5.102 4.673 0.429 RESID 573 (H): C 177.042 177.042 175.368 1.674 RESID 573 (H): CA 53.376 53.376 55.131 -1.755 RESID 573 (H): CB 28.210 28.210 30.223 -2.013 RESID 573 (H): H 7.067 7.067 7.354 -0.287 RESID 574 (S): N 112.537 112.537 112.858 -0.321 RESID 574 (S): HA 4.421 4.421 4.222 0.199 RESID 574 (S): C 174.525 174.525 173.520 1.005 RESID 574 (S): CA 58.054 58.054 59.512 -1.458 RESID 574 (S): CB 61.102 61.102 62.054 -0.952 RESID 574 (S): H 7.325 7.325 8.204 -0.879 RESID 575 (Q): N 117.032 117.032 117.923 -0.891 RESID 575 (Q): HA 4.659 4.659 4.608 0.051 RESID 575 (Q): C 173.993 173.993 173.982 0.011 RESID 575 (Q): CA 53.376 53.376 54.309 -0.933 RESID 575 (Q): CB 32.743 32.743 33.020 -0.277 RESID 575 (Q): H 7.480 7.480 7.529 -0.049 RESID 576 (D): N 118.953 118.953 120.499 -1.546 RESID 576 (D): HA 4.992 4.992 4.953 0.039 RESID 576 (D): C 173.387 173.387 175.892 -2.505 RESID 576 (D): CA 50.094 50.094 51.164 -1.070 RESID 576 (D): CB 41.301 41.301 41.141 0.160 RESID 576 (D): H 8.173 8.173 8.635 -0.462 RESID 577 (P): HA 4.629 4.629 4.597 0.032 RESID 577 (P): CA 63.212 63.212 64.079 -0.867 RESID 577 (P): CB 31.806 31.806 32.143 -0.337 RESID 578 (S): N 114.986 114.986 112.977 2.009 RESID 578 (S): HA 4.820 4.820 4.450 0.370 RESID 578 (S): C 176.301 176.301 175.504 0.797 RESID 578 (S): CA 58.054 58.054 58.990 -0.936 RESID 578 (S): CB 63.447 63.447 62.724 0.723 RESID 578 (S): H 8.387 8.387 8.132 0.255 RESID 579 (G): N 111.279 111.279 111.232 0.047 RESID 579 (G): C 175.262 175.262 174.145 1.117 RESID 579 (G): CA 44.935 44.935 45.019 -0.084 RESID 579 (G): H 8.554 8.554 7.571 0.983 RESID 580 (D): N 121.402 121.402 120.158 1.244 RESID 580 (D): HA 4.700 4.700 4.776 -0.076 RESID 580 (D): C 174.329 174.329 176.600 -2.271 RESID 580 (D): CA 53.845 53.845 53.560 0.285 RESID 580 (D): CB 40.012 40.012 40.512 -0.500 RESID 580 (D): H 8.386 8.386 8.447 -0.061 RESID 581 (S): N 115.668 115.668 115.909 -0.241 RESID 581 (S): HA 4.421 4.421 4.412 0.009 RESID 581 (S): C 176.108 176.108 175.148 0.960 RESID 581 (S): CA 58.054 58.054 58.803 -0.749 RESID 581 (S): CB 63.212 63.212 63.905 -0.693 RESID 581 (S): H 8.015 8.015 8.288 -0.273 RESID 582 (K): N 120.544 120.544 119.549 0.995 RESID 582 (K): HA 4.329 4.329 3.965 0.364 RESID 582 (K): C 174.302 174.302 175.299 -0.997 RESID 582 (K): CA 55.944 55.944 56.483 -0.539 RESID 582 (K): CB 30.868 30.868 29.991 0.877 RESID 582 (K): H 8.453 8.453 8.405 0.048 RESID 583 (L): N 119.514 119.514 118.805 0.709 RESID 583 (L): HA 4.458 4.458 4.480 -0.022 RESID 583 (L): C 176.924 176.924 175.746 1.178 RESID 583 (L): CA 54.303 54.303 54.468 -0.165 RESID 583 (L): CB 43.060 43.060 42.573 0.487 RESID 583 (L): H 8.391 8.391 8.481 -0.090 RESID 584 (Y): N 115.291 115.291 114.442 0.849 RESID 584 (Y): HA 5.714 5.714 5.592 0.122 RESID 584 (Y): C 175.675 175.675 173.745 1.930 RESID 584 (Y): CA 54.303 54.303 54.993 -0.690 RESID 584 (Y): CB 42.420 42.420 41.910 0.510 RESID 584 (Y): H 7.625 7.625 7.077 0.548 RESID 585 (R): N 120.321 120.321 120.559 -0.238 RESID 585 (R): HA 4.407 4.407 4.611 -0.204 RESID 585 (R): C 172.342 172.342 173.987 -1.645 RESID 585 (R): CA 53.376 53.376 54.708 -1.332 RESID 585 (R): CB 33.916 33.916 34.712 -0.796 RESID 585 (R): H 9.141 9.141 8.936 0.205 RESID 586 (L): N 129.013 129.013 127.568 1.445 RESID 586 (L): HA 4.768 4.768 4.826 -0.058 RESID 586 (L): C 173.449 173.449 175.462 -2.013 RESID 586 (L): CA 52.438 52.438 53.879 -1.441 RESID 586 (L): CB 41.653 41.653 43.368 -1.715 RESID 586 (L): H 8.581 8.581 8.666 -0.085 RESID 587 (H): N 127.447 127.447 126.106 1.341 RESID 587 (H): HA 4.650 4.650 5.005 -0.355 RESID 587 (H): C 175.512 175.512 173.559 1.953 RESID 587 (H): CA 55.544 55.544 53.844 1.700 RESID 587 (H): CB 29.930 29.930 30.904 -0.974 RESID 587 (H): H 9.132 9.132 8.843 0.289 RESID 588 (P): HA 4.441 4.441 4.393 0.048 RESID 588 (P): CA 62.509 62.509 63.516 -1.007 RESID 588 (P): CB 31.688 31.688 32.281 -0.593 RESID 589 (C): N 124.057 124.057 122.633 1.424 RESID 589 (C): HA 4.275 4.275 4.579 -0.304 RESID 589 (C): C 174.401 174.401 175.248 -0.847 RESID 589 (C): CA 58.289 58.289 58.808 -0.519 RESID 589 (C): CB 26.413 26.413 28.061 -1.648 RESID 589 (C): H 9.475 9.475 8.630 0.845 RESID 590 (R): N 130.942 130.942 125.354 5.588 RESID 590 (R): HA 4.689 4.689 4.651 0.038 RESID 590 (R): C 175.091 175.091 176.864 -1.773 RESID 590 (R): CA 55.241 55.241 56.095 -0.854 RESID 590 (R): CB 30.633 30.633 31.788 -1.155 RESID 590 (R): H 7.227 7.227 9.331 -2.104 RESID 591 (S): N 117.243 117.243 116.877 0.366 RESID 591 (S): HA 4.342 4.342 4.299 0.043 RESID 591 (S): C 178.367 178.367 174.714 3.653 RESID 591 (S): CA 59.695 59.695 60.945 -1.250 RESID 591 (S): CB 61.923 61.923 63.977 -2.054 RESID 591 (S): H 9.571 9.571 8.728 0.843 RESID 592 (L): N 121.308 121.308 116.614 4.694 RESID 592 (L): HA 4.778 4.778 4.876 -0.098 RESID 592 (L): C 173.260 173.260 175.463 -2.203 RESID 592 (L): CA 52.846 52.846 53.359 -0.513 RESID 592 (L): CB 45.404 45.404 43.651 1.754 RESID 592 (L): H 7.369 7.369 7.384 -0.015 RESID 593 (Q): N 122.109 122.109 119.505 2.604 RESID 593 (Q): HA 4.564 4.564 4.521 0.043 RESID 593 (Q): C 175.827 175.827 175.327 0.500 RESID 593 (Q): CA 54.303 54.303 55.373 -1.070 RESID 593 (Q): CB 26.882 26.882 27.362 -0.480 RESID 593 (Q): H 8.599 8.599 8.519 0.080 RESID 594 (I): N 118.085 118.085 121.381 -3.296 RESID 594 (I): HA 4.755 4.755 4.583 0.172 RESID 594 (I): C 175.093 175.093 175.099 -0.006 RESID 594 (I): CA 58.831 58.831 59.032 -0.201 RESID 594 (I): CB 42.591 42.591 40.190 2.401 RESID 594 (I): H 7.635 7.635 7.710 -0.075 RESID 595 (R): N 123.800 123.800 120.917 2.883 RESID 595 (R): HA 4.038 4.038 4.266 -0.228 RESID 595 (R): C 175.440 175.440 175.755 -0.315 RESID 595 (R): CA 56.386 56.386 55.792 0.594 RESID 595 (R): CB 30.516 30.516 30.521 -0.005 RESID 595 (R): H 9.075 9.075 8.195 0.880 RESID 596 (Q): N 124.290 124.290 122.498 1.792 RESID 596 (Q): HA 4.420 4.420 4.352 0.068 RESID 596 (Q): C 174.630 174.630 174.836 -0.206 RESID 596 (Q): CA 52.907 52.907 54.281 -1.374 RESID 596 (Q): CB 30.164 30.164 28.748 1.416 RESID 596 (Q): H 8.495 8.495 8.385 0.110 RESID 597 (Y): N 121.829 121.829 121.984 -0.155 RESID 597 (Y): HA 4.767 4.767 3.986 0.781 RESID 597 (Y): C 175.453 175.453 176.684 -1.231 RESID 597 (Y): CA 57.467 57.467 58.078 -0.611 RESID 597 (Y): CB 38.839 38.839 38.066 0.773 RESID 597 (Y): H 7.966 7.966 8.126 -0.160 RESID 598 (A): N 129.272 129.272 126.333 2.939 RESID 598 (A): HA 4.191 4.191 4.037 0.154 RESID 598 (A): C 177.425 177.425 177.773 -0.348 RESID 598 (A): CA 54.040 54.040 54.305 -0.265 RESID 598 (A): CB 17.749 17.749 18.273 -0.524 RESID 598 (A): H 9.540 9.540 8.814 0.726 RESID 599 (Y): N 115.845 115.845 111.771 4.074 RESID 599 (Y): HA 4.560 4.560 4.428 0.132 RESID 599 (Y): C 173.276 173.276 176.149 -2.873 RESID 599 (Y): CA 58.172 58.172 57.958 0.214 RESID 599 (Y): CB 36.432 36.432 37.386 -0.954 RESID 599 (Y): H 8.496 8.496 7.612 0.884 RESID 600 (L): N 120.764 120.764 117.328 3.436 RESID 600 (L): HA 4.260 4.260 4.566 -0.306 RESID 600 (L): C 176.164 176.164 178.219 -2.055 RESID 600 (L): CA 54.303 54.303 54.978 -0.675 RESID 600 (L): CB 41.419 41.419 41.752 -0.334 RESID 600 (L): H 7.299 7.299 7.710 -0.411 RESID 601 (S): N 114.419 114.419 113.427 0.992 RESID 601 (S): HA 4.418 4.418 4.400 0.018 RESID 601 (S): C 177.754 177.754 174.357 3.397 RESID 601 (S): CA 58.054 58.054 60.055 -2.001 RESID 601 (S): CB 63.212 63.212 63.858 -0.646 RESID 601 (S): H 7.896 7.896 7.547 0.349 RESID 602 (D): N 122.293 122.293 119.490 2.803 RESID 602 (D): HA 4.651 4.651 4.860 -0.209 RESID 602 (D): C 174.087 174.087 174.605 -0.518 RESID 602 (D): CA 53.845 53.845 53.387 0.458 RESID 602 (D): CB 40.481 40.481 43.702 -3.220 RESID 602 (D): H 8.257 8.257 7.581 0.676 RESID 603 (R): N 121.398 121.398 121.904 -0.506 RESID 603 (R): HA 4.454 4.454 4.642 -0.188 RESID 603 (R): C 176.111 176.111 176.303 -0.192 RESID 603 (R): CA 55.241 55.241 55.566 -0.325 RESID 603 (R): CB 30.164 30.164 32.275 -2.111 RESID 603 (R): H 8.234 8.234 8.644 -0.410 N HA C CA CB H RESID 474 (K): 2.520 -0.011 -1.215 0.315 -2.163 0.092 RESID 475 (R): 0.120 -0.016 0.598 -0.006 1.573 0.047 RESID 476 (M): -2.364 -0.170 -0.290 -1.302 -1.651 0.270 RESID 477 (K): 1.238 -0.139 1.005 -0.518 -0.332 -0.047 RESID 478 (V): 5.121 -0.205 0.922 0.930 -0.666 0.552 RESID 479 (K): 4.912 0.248 -0.670 -0.919 -0.858 0.230 RESID 480 (H): -5.166 0.187 1.534 -1.314 0.992 0.085 RESID 481 (D): ----- -0.311 -1.228 0.117 -0.856 ----- RESID 482 (D): 1.286 0.238 0.055 0.026 -1.397 0.611 RESID 483 (H): -0.243 0.545 2.582 -0.358 0.597 0.434 RESID 484 (Y): 1.886 0.090 6.443 -1.091 -0.633 -0.215 RESID 485 (E): -0.665 -0.062 -1.733 -0.915 -0.054 0.108 RESID 486 (L): -0.526 -0.086 0.648 -0.771 0.465 -0.009 RESID 487 (I): -2.378 0.467 -0.812 -1.470 -0.886 0.108 RESID 488 (V): 1.181 0.142 1.222 0.376 -0.511 0.847 RESID 489 (D): 1.333 0.053 -1.104 -0.187 -1.462 0.044 RESID 490 (G): 0.073 ----- 2.044 -0.625 ----- -0.123 RESID 491 (R): 2.244 -0.046 -1.850 -0.678 -0.016 0.113 RESID 492 (V): -0.245 0.328 -1.673 -0.188 0.613 -0.425 RESID 493 (Y): -1.761 -0.073 -0.905 2.472 -0.062 0.288 RESID 494 (Y): 1.097 -0.427 -1.693 0.175 -0.660 0.094 RESID 495 (I): 1.871 -0.080 -0.824 -1.574 -3.589 -0.034 RESID 496 (C): -0.312 -0.178 -0.890 1.725 1.254 0.188 RESID 497 (I): 3.086 -0.040 1.068 -1.020 1.738 -0.103 RESID 498 (V): 1.914 0.176 -1.278 -0.900 0.930 0.709 RESID 499 (C): 5.531 0.311 2.118 0.518 2.161 0.289 RESID 500 (K): -1.317 0.215 0.427 0.309 -1.500 -0.042 RESID 501 (R): 1.612 -0.160 -0.252 2.335 -1.678 0.171 RESID 502 (S): -5.044 0.252 1.170 -1.938 0.678 -0.754 RESID 503 (Y): -1.319 0.268 -1.847 -0.561 -0.087 0.519 RESID 504 (V): -1.200 0.311 0.815 -1.584 0.462 1.365 RESID 505 (C): -2.833 0.225 1.683 -1.268 7.120 -0.296 RESID 506 (L): 4.698 -0.172 -3.295 -1.561 -1.940 -0.122 RESID 507 (T): -0.299 0.001 1.924 -1.427 -1.798 -0.025 RESID 508 (S): 0.797 0.024 2.463 -1.419 -0.021 -0.222 RESID 509 (L): 4.013 0.050 -1.113 -0.426 -2.682 -0.468 RESID 510 (R): 1.662 -0.086 -0.299 3.614 -0.006 -0.343 RESID 511 (R): 1.983 0.215 0.549 -0.273 -0.098 -0.165 RESID 512 (H): -0.708 -0.055 0.683 -0.964 -2.721 0.198 RESID 513 (F): -3.064 -0.303 -0.520 -0.427 -0.065 0.141 RESID 514 (N): -4.331 0.601 -0.961 -0.619 1.572 0.838 RESID 515 (I): -4.511 -0.154 0.515 0.198 -0.347 0.229 RESID 516 (H): -4.430 0.235 -1.365 -3.754 -2.564 -0.342 RESID 517 (S): -1.136 0.045 1.652 -0.673 -0.787 0.190 RESID 518 (W): 1.847 -0.348 -1.696 -0.661 -0.787 1.737 RESID 519 (E): 2.914 -0.066 -1.114 0.427 -0.244 -0.055 RESID 520 (K): -0.817 0.093 3.464 -1.387 -0.687 1.256 RESID 521 (K): -3.922 0.133 -0.647 -0.939 1.139 -0.287 RESID 522 (Y): -4.169 0.112 0.930 -0.529 -1.049 -0.797 RESID 523 (P): ----- 0.155 ----- -0.617 -0.406 ----- RESID 524 (C): 1.938 0.102 0.438 1.937 0.065 0.467 RESID 525 (R): 4.494 0.146 -0.775 -0.007 -2.508 0.394 RESID 526 (Y): 4.003 0.164 0.915 -0.087 -0.491 2.289 RESID 527 (C): 7.588 0.223 0.701 2.040 -1.243 1.031 RESID 528 (E): -2.561 0.275 -3.030 0.703 0.475 0.123 RESID 529 (K): 3.149 -0.180 2.064 0.751 -0.083 1.129 RESID 530 (V): -4.236 0.266 -0.349 -0.309 0.163 -0.130 RESID 531 (F): -3.386 ----- -0.328 0.414 0.585 -0.475 RESID 532 (P): ----- 0.164 ----- -0.806 -1.965 ----- RESID 533 (L): 3.945 -0.143 -1.635 1.910 -0.868 -0.893 RESID 534 (A): 1.516 -0.464 -3.487 -0.211 0.987 -0.432 RESID 535 (E): 0.304 0.620 1.424 -1.277 ----- 0.792 RESID 536 (Y): -3.173 0.196 0.393 -1.949 -1.566 -1.457 RESID 537 (R): -1.142 -0.658 1.260 -1.068 -2.831 -0.352 RESID 538 (T): 3.197 -0.115 0.662 -0.447 -1.713 0.061 RESID 539 (K): -2.332 -0.092 -2.750 -1.350 0.150 -0.268 RESID 540 (H): -1.196 0.103 1.944 -0.631 -1.732 -0.320 RESID 541 (E): 2.144 -0.189 -1.138 1.812 -0.141 1.096 RESID 542 (I): 1.604 0.501 1.849 -3.462 -1.446 -0.198 RESID 543 (H): 1.347 0.018 1.554 0.165 -3.187 0.265 RESID 544 (H): -0.672 -0.062 1.216 -0.610 6.590 0.057 RESID 545 (T): 1.484 0.155 1.154 -0.679 -1.013 0.068 RESID 546 (G): 2.745 ----- 3.707 -0.346 ----- 0.511 RESID 547 (E): 3.483 -0.184 -2.426 -0.456 -1.333 -0.258 RESID 548 (R): 2.383 0.083 -1.254 -1.979 -1.166 0.126 RESID 549 (R): 2.092 -0.366 -0.176 0.463 -0.755 0.626 RESID 550 (Y): -3.586 ----- 1.283 0.861 0.343 0.410 RESID 551 (Q): 0.538 0.144 0.199 -0.577 -1.233 0.350 RESID 552 (C): 2.777 -0.229 -0.030 -0.489 1.349 0.140 RESID 553 (L): 4.016 -0.077 -0.621 -0.413 -1.877 -0.456 RESID 554 (A): 1.828 0.179 -0.484 -0.707 -2.228 0.664 RESID 555 (C): 0.911 0.313 3.009 0.585 2.117 0.342 RESID 556 (G): 4.424 ----- 1.449 0.192 ----- -0.396 RESID 557 (K): 1.935 0.016 -1.341 0.905 0.472 0.465 RESID 558 (S): -0.818 0.588 0.928 -1.056 -0.117 -0.311 RESID 559 (F): -2.625 -0.015 -2.094 -0.359 2.132 0.518 RESID 560 (I): -1.785 0.309 1.321 -1.042 0.828 0.683 RESID 561 (N): 2.363 -0.350 0.902 -0.882 -0.121 -0.301 RESID 562 (Y): -1.728 ----- -4.267 -2.094 0.443 -0.302 RESID 563 (Q): 1.004 -0.236 -2.008 1.373 -2.243 0.116 RESID 564 (F): -1.274 0.279 1.784 -1.300 -0.083 -0.127 RESID 565 (M): 1.132 0.769 0.988 0.533 ----- -0.484 RESID 566 (S): 0.683 -0.084 0.279 -0.904 -0.705 0.617 RESID 567 (S): -2.707 0.192 0.403 -0.499 -1.344 0.077 RESID 568 (H): -0.965 0.093 0.312 -0.358 -2.092 -0.489 RESID 569 (I): 1.517 0.078 -2.383 1.738 -0.454 0.473 RESID 570 (K): -1.407 0.166 -0.089 -0.001 0.356 0.451 RESID 571 (S): -0.867 0.126 3.117 -0.686 -0.245 0.020 RESID 572 (V): 0.567 -0.054 -0.712 -0.606 -0.678 0.546 RESID 573 (H): -2.212 0.429 1.674 -1.755 -2.013 -0.287 RESID 574 (S): -0.321 0.199 1.005 -1.458 -0.952 -0.879 RESID 575 (Q): -0.891 0.051 0.011 -0.933 -0.277 -0.049 RESID 576 (D): -1.546 0.039 -2.505 -1.070 0.160 -0.462 RESID 577 (P): ----- 0.032 ----- -0.867 -0.337 ----- RESID 578 (S): 2.009 0.370 0.797 -0.936 0.723 0.255 RESID 579 (G): 0.047 ----- 1.117 -0.084 ----- 0.983 RESID 580 (D): 1.244 -0.076 -2.271 0.285 -0.500 -0.061 RESID 581 (S): -0.241 0.009 0.960 -0.749 -0.693 -0.273 RESID 582 (K): 0.995 0.364 -0.997 -0.539 0.877 0.048 RESID 583 (L): 0.709 -0.022 1.178 -0.165 0.487 -0.090 RESID 584 (Y): 0.849 0.122 1.930 -0.690 0.510 0.548 RESID 585 (R): -0.238 -0.204 -1.645 -1.332 -0.796 0.205 RESID 586 (L): 1.445 -0.058 -2.013 -1.441 -1.715 -0.085 RESID 587 (H): 1.341 -0.355 1.953 1.700 -0.974 0.289 RESID 588 (P): ----- 0.048 ----- -1.007 -0.593 ----- RESID 589 (C): 1.424 -0.304 -0.847 -0.519 -1.648 0.845 RESID 590 (R): 5.588 0.038 -1.773 -0.854 -1.155 -2.104 RESID 591 (S): 0.366 0.043 3.653 -1.250 -2.054 0.843 RESID 592 (L): 4.694 -0.098 -2.203 -0.513 1.754 -0.015 RESID 593 (Q): 2.604 0.043 0.500 -1.070 -0.480 0.080 RESID 594 (I): -3.296 0.172 -0.006 -0.201 2.401 -0.075 RESID 595 (R): 2.883 -0.228 -0.315 0.594 -0.005 0.880 RESID 596 (Q): 1.792 0.068 -0.206 -1.374 1.416 0.110 RESID 597 (Y): -0.155 0.781 -1.231 -0.611 0.773 -0.160 RESID 598 (A): 2.939 0.154 -0.348 -0.265 -0.524 0.726 RESID 599 (Y): 4.074 0.132 -2.873 0.214 -0.954 0.884 RESID 600 (L): 3.436 -0.306 -2.055 -0.675 -0.334 -0.411 RESID 601 (S): 0.992 0.018 3.397 -2.001 -0.646 0.349 RESID 602 (D): 2.803 -0.209 -0.518 0.458 -3.220 0.676 RESID 603 (R): -0.506 -0.188 -0.192 -0.325 -2.111 -0.410 DATA CS_STAT_INFO N RMS: 2.604 ppm Count: 125 Average Difference: -0.557 +/- 2.554 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 132 Average Difference: -0.065 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.706 ppm Count: 126 Average Difference: -0.058 +/- 1.712 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 131 Average Difference: 0.401 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.581 ppm Count: 125 Average Difference: 0.393 +/- 1.538 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 125 Average Difference: -0.132 +/- 0.568 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 4.751 0.064 RESID 473 (N): CA 52.204 52.204 52.946 -0.742 RESID 473 (N): CB 38.371 38.371 39.134 -0.763 RESID 474 (K): N 122.150 122.150 122.679 -0.529 RESID 474 (K): HA 4.375 4.375 4.311 0.064 RESID 474 (K): C 174.965 174.965 175.888 -0.923 RESID 474 (K): CA 55.944 55.944 56.365 -0.421 RESID 474 (K): CB 32.405 32.405 31.886 0.519 RESID 474 (K): H 8.586 8.586 8.570 0.016 RESID 475 (R): N 122.278 122.278 123.662 -1.384 RESID 475 (R): HA 4.374 4.374 4.576 -0.202 RESID 475 (R): C 176.695 176.695 174.845 1.850 RESID 475 (R): CA 55.944 55.944 56.334 -0.390 RESID 475 (R): CB 30.164 30.164 32.004 -1.840 RESID 475 (R): H 8.662 8.662 8.186 0.476 RESID 476 (M): N 122.046 122.046 124.436 -2.390 RESID 476 (M): HA 4.496 4.496 4.568 -0.072 RESID 476 (M): C 176.359 176.359 175.553 0.806 RESID 476 (M): CA 54.537 54.537 55.434 -0.898 RESID 476 (M): CB 32.509 32.509 34.296 -1.787 RESID 476 (M): H 8.490 8.490 8.678 -0.188 RESID 477 (K): N 123.768 123.768 124.810 -1.042 RESID 477 (K): HA 4.384 4.384 4.451 -0.067 RESID 477 (K): C 176.015 176.015 175.648 0.367 RESID 477 (K): CA 55.834 55.834 55.457 0.377 RESID 477 (K): CB 32.107 32.107 30.617 1.490 RESID 477 (K): H 8.472 8.472 8.544 -0.072 RESID 478 (V): N 122.460 122.460 116.832 5.628 RESID 478 (V): HA 4.054 4.054 4.295 -0.241 RESID 478 (V): C 176.320 176.320 174.474 1.846 RESID 478 (V): CA 61.337 61.337 60.112 1.225 RESID 478 (V): CB 32.275 32.275 33.334 -1.059 RESID 478 (V): H 8.230 8.230 7.409 0.821 RESID 479 (K): N 126.119 126.119 121.292 4.827 RESID 479 (K): HA 4.365 4.365 4.325 0.040 RESID 479 (K): C 175.605 175.605 175.773 -0.168 RESID 479 (K): CA 55.006 55.006 55.346 -0.340 RESID 479 (K): CB 32.098 32.098 33.007 -0.909 RESID 479 (K): H 8.453 8.453 8.150 0.303 RESID 480 (H): N 121.065 121.065 118.816 2.249 RESID 480 (H): HA 4.713 4.713 4.787 -0.074 RESID 480 (H): C 175.937 175.937 174.857 1.080 RESID 480 (H): CA 54.537 54.537 55.455 -0.918 RESID 480 (H): CB 30.047 30.047 32.760 -2.712 RESID 480 (H): H 8.559 8.559 8.502 0.057 RESID 481 (D): HA 4.392 4.392 4.537 -0.145 RESID 481 (D): C 174.413 174.413 176.136 -1.723 RESID 481 (D): CA 52.907 52.907 53.746 -0.839 RESID 481 (D): CB 39.543 39.543 40.706 -1.163 RESID 482 (D): N 118.362 118.362 117.888 0.474 RESID 482 (D): HA 4.710 4.710 4.292 0.418 RESID 482 (D): C 175.104 175.104 175.084 0.020 RESID 482 (D): CA 53.376 53.376 54.136 -0.760 RESID 482 (D): CB 39.308 39.308 39.219 0.089 RESID 482 (D): H 8.216 8.216 8.489 -0.273 RESID 483 (H): N 113.578 113.578 112.461 1.117 RESID 483 (H): HA 5.886 5.886 5.393 0.493 RESID 483 (H): C 175.274 175.274 172.880 2.394 RESID 483 (H): CA 55.241 55.241 55.101 0.140 RESID 483 (H): CB 32.040 32.040 31.756 0.284 RESID 483 (H): H 7.692 7.692 7.011 0.681 RESID 484 (Y): N 116.271 116.271 114.429 1.842 RESID 484 (Y): HA 5.003 5.003 4.915 0.087 RESID 484 (Y): C 180.038 180.038 173.691 6.347 RESID 484 (Y): CA 55.241 55.241 56.301 -1.060 RESID 484 (Y): CB 39.777 39.777 40.354 -0.577 RESID 484 (Y): H 8.493 8.493 8.807 -0.314 RESID 485 (E): N 120.840 120.840 121.846 -1.006 RESID 485 (E): HA 5.301 5.301 5.308 -0.007 RESID 485 (E): C 174.101 174.101 175.896 -1.795 RESID 485 (E): CA 54.772 54.772 55.775 -1.003 RESID 485 (E): CB 31.337 31.337 31.201 0.136 RESID 485 (E): H 8.873 8.873 8.784 0.089 RESID 486 (L): N 125.807 125.807 126.424 -0.617 RESID 486 (L): HA 4.762 4.762 4.833 -0.071 RESID 486 (L): C 175.613 175.613 174.995 0.618 RESID 486 (L): CA 53.645 53.645 54.389 -0.744 RESID 486 (L): CB 45.873 45.873 45.245 0.628 RESID 486 (L): H 8.957 8.957 8.929 0.028 RESID 487 (I): N 125.332 125.332 127.743 -2.411 RESID 487 (I): HA 5.007 5.007 4.478 0.529 RESID 487 (I): C 174.543 174.543 175.512 -0.969 RESID 487 (I): CA 59.695 59.695 61.376 -1.681 RESID 487 (I): CB 37.433 37.433 38.394 -0.961 RESID 487 (I): H 8.549 8.549 8.476 0.073 RESID 488 (V): N 129.307 129.307 128.352 0.955 RESID 488 (V): HA 4.304 4.304 4.153 0.151 RESID 488 (V): C 176.678 176.678 175.093 1.585 RESID 488 (V): CA 60.868 60.868 60.802 0.066 RESID 488 (V): CB 33.681 33.681 34.640 -0.959 RESID 488 (V): H 9.456 9.456 8.686 0.770 RESID 489 (D): N 128.884 128.884 127.821 1.063 RESID 489 (D): HA 4.301 4.301 4.228 0.073 RESID 489 (D): C 176.084 176.084 177.192 -1.108 RESID 489 (D): CA 54.537 54.537 54.666 -0.129 RESID 489 (D): CB 39.074 39.074 40.433 -1.359 RESID 489 (D): H 9.144 9.144 9.101 0.043 RESID 490 (G): N 102.410 102.410 102.339 0.071 RESID 490 (G): C 175.998 175.998 173.973 2.025 RESID 490 (G): CA 44.818 44.818 45.451 -0.633 RESID 490 (G): H 8.210 8.210 8.336 -0.126 RESID 491 (R): N 122.605 122.605 120.464 2.141 RESID 491 (R): HA 4.597 4.597 4.613 -0.016 RESID 491 (R): C 173.256 173.256 175.193 -1.937 RESID 491 (R): CA 53.610 53.610 54.268 -0.658 RESID 491 (R): CB 32.040 32.040 31.987 0.053 RESID 491 (R): H 7.938 7.938 7.792 0.146 RESID 492 (V): N 123.769 123.769 124.007 -0.238 RESID 492 (V): HA 4.128 4.128 3.744 0.384 RESID 492 (V): C 173.470 173.470 174.968 -1.498 RESID 492 (V): CA 62.210 62.210 62.695 -0.485 RESID 492 (V): CB 32.040 32.040 31.990 0.050 RESID 492 (V): H 8.157 8.157 8.570 -0.413 RESID 493 (Y): N 124.842 124.842 126.153 -1.311 RESID 493 (Y): HA 4.632 4.632 4.804 -0.172 RESID 493 (Y): C 174.288 174.288 175.155 -0.867 RESID 493 (Y): CA 56.308 56.308 53.556 2.752 RESID 493 (Y): CB 40.481 40.481 40.596 -0.115 RESID 493 (Y): H 8.981 8.981 8.526 0.455 RESID 494 (Y): N 120.511 120.511 119.154 1.357 RESID 494 (Y): HA 4.763 4.763 5.170 -0.407 RESID 494 (Y): C 173.811 173.811 175.460 -1.649 RESID 494 (Y): CA 56.764 56.764 56.643 0.121 RESID 494 (Y): CB 38.722 38.722 39.640 -0.918 RESID 494 (Y): H 9.235 9.235 9.200 0.035 RESID 495 (I): N 124.930 124.930 123.247 1.683 RESID 495 (I): HA 4.780 4.780 4.775 0.005 RESID 495 (I): C 174.764 174.764 175.578 -0.814 RESID 495 (I): CA 57.714 57.714 59.294 -1.581 RESID 495 (I): CB 36.729 36.729 40.068 -3.339 RESID 495 (I): H 9.136 9.136 9.198 -0.062 RESID 496 (C): N 127.535 127.535 127.903 -0.368 RESID 496 (C): HA 4.745 4.745 4.934 -0.189 RESID 496 (C): C 176.128 176.128 177.045 -0.917 RESID 496 (C): CA 60.574 60.574 58.886 1.688 RESID 496 (C): CB 29.227 29.227 28.071 1.156 RESID 496 (C): H 9.016 9.016 8.597 0.419 RESID 497 (I): N 129.645 129.645 126.524 3.121 RESID 497 (I): HA 4.176 4.176 4.197 -0.021 RESID 497 (I): C 177.925 177.925 176.847 1.078 RESID 497 (I): CA 63.447 63.447 64.508 -1.061 RESID 497 (I): CB 39.543 39.543 37.832 1.711 RESID 497 (I): H 8.295 8.295 8.439 -0.144 RESID 498 (V): N 123.791 123.791 121.826 1.965 RESID 498 (V): HA 3.939 3.939 3.751 0.188 RESID 498 (V): C 176.127 176.127 177.401 -1.274 RESID 498 (V): CA 64.619 64.619 65.532 -0.913 RESID 498 (V): CB 32.275 32.275 31.320 0.955 RESID 498 (V): H 8.993 8.993 8.249 0.744 RESID 499 (C): N 117.267 117.267 111.670 5.597 RESID 499 (C): HA 5.157 5.157 4.842 0.315 RESID 499 (C): C 177.106 177.106 174.947 2.159 RESID 499 (C): CA 57.820 57.820 57.320 0.500 RESID 499 (C): CB 31.571 31.571 29.485 2.086 RESID 499 (C): H 8.307 8.307 8.032 0.275 RESID 500 (K): N 117.950 117.950 118.974 -1.024 RESID 500 (K): HA 4.306 4.306 4.054 0.252 RESID 500 (K): C 175.869 175.869 175.391 0.478 RESID 500 (K): CA 57.585 57.585 57.213 0.372 RESID 500 (K): CB 28.289 28.289 29.727 -1.438 RESID 500 (K): H 8.169 8.169 8.236 -0.067 RESID 501 (R): N 121.270 121.270 119.743 1.527 RESID 501 (R): HA 4.090 4.090 4.161 -0.071 RESID 501 (R): C 175.587 175.587 175.657 -0.070 RESID 501 (R): CA 58.289 58.289 55.849 2.439 RESID 501 (R): CB 29.694 29.694 31.050 -1.356 RESID 501 (R): H 8.071 8.071 7.768 0.303 RESID 502 (S): N 112.997 112.997 118.214 -5.217 RESID 502 (S): HA 5.003 5.003 4.653 0.350 RESID 502 (S): C 174.417 174.417 173.261 1.156 RESID 502 (S): CA 55.475 55.475 57.332 -1.857 RESID 502 (S): CB 65.088 65.088 64.210 0.878 RESID 502 (S): H 7.553 7.553 8.283 -0.730 RESID 503 (Y): N 121.115 121.115 122.776 -1.661 RESID 503 (Y): HA 4.996 4.996 4.605 0.391 RESID 503 (Y): C 173.707 173.707 175.847 -2.140 RESID 503 (Y): CA 57.585 57.585 57.433 0.152 RESID 503 (Y): CB 42.244 42.244 41.604 0.640 RESID 503 (Y): H 8.958 8.958 8.682 0.276 RESID 504 (V): N 119.390 119.390 120.524 -1.134 RESID 504 (V): HA 4.376 4.376 4.061 0.315 RESID 504 (V): C 176.390 176.390 175.830 0.560 RESID 504 (V): CA 62.275 62.275 63.872 -1.597 RESID 504 (V): CB 33.025 33.025 32.322 0.703 RESID 504 (V): H 9.988 9.988 8.698 1.290 RESID 505 (C): N 113.800 113.800 116.137 -2.337 RESID 505 (C): HA 4.998 4.998 4.781 0.217 RESID 505 (C): C 176.603 176.603 175.098 1.505 RESID 505 (C): CA 56.647 56.647 57.721 -1.074 RESID 505 (C): CB 38.406 38.406 31.411 6.995 RESID 505 (C): H 7.518 7.518 7.817 -0.299 RESID 506 (L): N 129.535 129.535 124.255 5.280 RESID 506 (L): HA 3.325 3.325 3.512 -0.187 RESID 506 (L): C 174.727 174.727 177.719 -2.992 RESID 506 (L): CA 56.647 56.647 58.073 -1.426 RESID 506 (L): CB 39.308 39.308 41.196 -1.888 RESID 506 (L): H 8.602 8.602 8.677 -0.075 RESID 507 (T): N 108.833 108.833 110.076 -1.243 RESID 507 (T): HA 3.820 3.820 3.871 -0.051 RESID 507 (T): C 178.905 178.905 176.547 2.358 RESID 507 (T): CA 64.150 64.150 66.096 -1.946 RESID 507 (T): CB 66.260 66.260 67.904 -1.644 RESID 507 (T): H 8.087 8.087 8.189 -0.102 RESID 508 (S): N 119.009 119.009 118.821 0.188 RESID 508 (S): HA 4.123 4.123 4.006 0.117 RESID 508 (S): C 178.467 178.467 175.887 2.580 RESID 508 (S): CA 59.461 59.461 61.215 -1.754 RESID 508 (S): CB 62.978 62.978 62.763 0.215 RESID 508 (S): H 7.230 7.230 7.358 -0.128 RESID 509 (L): N 127.365 127.365 123.800 3.565 RESID 509 (L): HA 3.216 3.216 3.521 -0.305 RESID 509 (L): C 176.740 176.740 177.660 -0.920 RESID 509 (L): CA 57.351 57.351 57.932 -0.581 RESID 509 (L): CB 39.074 39.074 41.723 -2.649 RESID 509 (L): H 7.114 7.114 7.141 -0.027 RESID 510 (R): N 119.955 119.955 118.430 1.525 RESID 510 (R): HA 3.843 3.843 3.900 -0.057 RESID 510 (R): C 178.472 178.472 178.944 -0.472 RESID 510 (R): CA 61.766 61.766 58.556 3.210 RESID 510 (R): CB 28.992 28.992 29.287 -0.295 RESID 510 (R): H 8.100 8.100 8.369 -0.269 RESID 511 (R): N 120.947 120.947 118.761 2.186 RESID 511 (R): HA 4.078 4.078 3.901 0.177 RESID 511 (R): C 178.262 178.262 178.568 -0.306 RESID 511 (R): CA 59.054 59.054 59.049 0.005 RESID 511 (R): CB 29.695 29.695 29.919 -0.224 RESID 511 (R): H 7.802 7.802 7.828 -0.026 RESID 512 (H): N 116.820 116.820 118.821 -2.001 RESID 512 (H): HA 4.219 4.219 4.252 -0.033 RESID 512 (H): C 178.069 178.069 177.270 0.799 RESID 512 (H): CA 57.507 57.507 58.745 -1.238 RESID 512 (H): CB 27.390 27.390 29.916 -2.526 RESID 512 (H): H 7.809 7.809 7.969 -0.160 RESID 513 (F): N 118.415 118.415 120.560 -2.145 RESID 513 (F): HA 3.620 3.620 3.948 -0.328 RESID 513 (F): C 176.026 176.026 176.533 -0.507 RESID 513 (F): CA 61.102 61.102 61.029 0.073 RESID 513 (F): CB 38.996 38.996 38.989 0.007 RESID 513 (F): H 8.898 8.898 8.991 -0.093 RESID 514 (N): N 114.080 114.080 119.205 -5.125 RESID 514 (N): HA 4.988 4.988 4.283 0.705 RESID 514 (N): C 176.236 176.236 177.286 -1.050 RESID 514 (N): CA 55.006 55.006 55.999 -0.993 RESID 514 (N): CB 40.129 40.129 38.246 1.883 RESID 514 (N): H 8.678 8.678 7.738 0.940 RESID 515 (I): N 114.035 114.035 118.655 -4.620 RESID 515 (I): HA 2.997 2.997 3.196 -0.199 RESID 515 (I): C 176.292 176.292 177.102 -0.810 RESID 515 (I): CA 63.447 63.447 63.691 -0.244 RESID 515 (I): CB 37.198 37.198 37.194 0.004 RESID 515 (I): H 7.919 7.919 7.750 0.169 RESID 516 (H): N 113.136 113.136 117.199 -4.063 RESID 516 (H): HA 4.767 4.767 4.620 0.147 RESID 516 (H): C 175.870 175.870 177.121 -1.251 RESID 516 (H): CA 54.542 54.542 58.019 -3.477 RESID 516 (H): CB 27.585 27.585 30.271 -2.686 RESID 516 (H): H 7.170 7.170 7.534 -0.364 RESID 517 (S): N 112.852 112.852 114.271 -1.419 RESID 517 (S): HA 4.359 4.359 4.301 0.058 RESID 517 (S): C 177.067 177.067 175.489 1.578 RESID 517 (S): CA 58.758 58.758 59.685 -0.927 RESID 517 (S): CB 63.447 63.447 64.340 -0.893 RESID 517 (S): H 7.886 7.886 7.836 0.050 RESID 518 (W): N 122.824 122.824 120.912 1.912 RESID 518 (W): HA 4.005 4.005 4.307 -0.302 RESID 518 (W): C 175.133 175.133 176.830 -1.697 RESID 518 (W): CA 57.820 57.820 58.567 -0.747 RESID 518 (W): CB 25.710 25.710 26.363 -0.653 RESID 518 (W): H 9.274 9.274 8.157 1.117 RESID 519 (E): N 119.673 119.673 117.229 2.444 RESID 519 (E): HA 4.042 4.042 4.136 -0.094 RESID 519 (E): C 175.353 175.353 176.424 -1.071 RESID 519 (E): CA 58.758 58.758 58.136 0.622 RESID 519 (E): CB 29.695 29.695 29.971 -0.276 RESID 519 (E): H 7.828 7.828 7.855 -0.027 RESID 520 (K): N 118.358 118.358 119.683 -1.325 RESID 520 (K): HA 4.544 4.544 4.363 0.181 RESID 520 (K): C 178.036 178.036 174.746 3.290 RESID 520 (K): CA 53.845 53.845 54.944 -1.099 RESID 520 (K): CB 34.385 34.385 34.494 -0.109 RESID 520 (K): H 9.085 9.085 7.932 1.153 RESID 521 (K): N 118.859 118.859 121.425 -2.566 RESID 521 (K): HA 4.658 4.658 4.445 0.213 RESID 521 (K): C 175.168 175.168 175.951 -0.783 RESID 521 (K): CA 54.537 54.537 54.505 0.032 RESID 521 (K): CB 35.323 35.323 33.001 2.322 RESID 521 (K): H 8.238 8.238 8.246 -0.008 RESID 522 (Y): N 117.305 117.305 121.403 -4.098 RESID 522 (Y): HA 5.028 5.028 4.903 0.125 RESID 522 (Y): C 175.016 175.016 174.150 0.866 RESID 522 (Y): CA 54.537 54.537 55.016 -0.479 RESID 522 (Y): CB 37.198 37.198 38.448 -1.250 RESID 522 (Y): H 7.788 7.788 8.267 -0.479 RESID 523 (P): HA 5.026 5.026 5.060 -0.034 RESID 523 (P): CA 61.806 61.806 62.211 -0.405 RESID 523 (P): CB 31.839 31.839 32.940 -1.101 RESID 524 (C): N 126.569 126.569 121.235 5.334 RESID 524 (C): HA 4.739 4.739 4.962 -0.223 RESID 524 (C): C 176.841 176.841 176.277 0.564 RESID 524 (C): CA 60.290 60.290 57.587 2.703 RESID 524 (C): CB 29.344 29.344 29.664 -0.320 RESID 524 (C): H 9.210 9.210 8.478 0.732 RESID 525 (R): N 130.294 130.294 124.698 5.596 RESID 525 (R): HA 4.285 4.285 4.126 0.159 RESID 525 (R): C 176.390 176.390 177.426 -1.036 RESID 525 (R): CA 58.043 58.043 57.350 0.693 RESID 525 (R): CB 27.576 27.576 29.843 -2.267 RESID 525 (R): H 9.724 9.724 9.138 0.586 RESID 526 (Y): N 122.622 122.622 116.245 6.377 RESID 526 (Y): HA 4.517 4.517 4.318 0.199 RESID 526 (Y): C 176.659 176.659 175.693 0.966 RESID 526 (Y): CA 58.054 58.054 58.230 -0.176 RESID 526 (Y): CB 37.628 37.628 37.993 -0.366 RESID 526 (Y): H 10.439 10.439 8.190 2.249 RESID 527 (C): N 122.873 122.873 114.752 8.121 RESID 527 (C): HA 5.153 5.153 4.909 0.244 RESID 527 (C): C 175.243 175.243 174.587 0.656 RESID 527 (C): CA 58.148 58.148 56.076 2.072 RESID 527 (C): CB 30.164 30.164 31.442 -1.278 RESID 527 (C): H 8.462 8.462 7.418 1.044 RESID 528 (E): N 115.906 115.906 118.454 -2.548 RESID 528 (E): HA 4.453 4.453 4.310 0.143 RESID 528 (E): C 173.484 173.484 176.451 -2.967 RESID 528 (E): CA 57.390 57.390 56.226 1.164 RESID 528 (E): CB 29.608 29.608 29.351 0.257 RESID 528 (E): H 8.704 8.704 8.657 0.047 RESID 529 (K): N 125.068 125.068 121.455 3.613 RESID 529 (K): HA 4.041 4.041 4.239 -0.198 RESID 529 (K): C 176.881 176.881 174.929 1.952 RESID 529 (K): CA 57.585 57.585 56.784 0.801 RESID 529 (K): CB 33.212 33.212 33.335 -0.123 RESID 529 (K): H 8.696 8.696 7.630 1.066 RESID 530 (V): N 119.525 119.525 122.091 -2.566 RESID 530 (V): HA 4.541 4.541 4.334 0.207 RESID 530 (V): C 175.118 175.118 175.630 -0.512 RESID 530 (V): CA 60.633 60.633 61.892 -1.259 RESID 530 (V): CB 34.150 34.150 33.245 0.905 RESID 530 (V): H 8.054 8.054 8.256 -0.202 RESID 531 (F): N 122.568 122.568 127.170 -4.602 RESID 531 (F): C 174.185 174.185 174.715 -0.530 RESID 531 (F): CA 55.586 55.586 55.340 0.246 RESID 531 (F): CB 41.184 41.184 40.567 0.617 RESID 531 (F): H 8.167 8.167 8.890 -0.723 RESID 532 (P): HA 4.359 4.359 4.169 0.190 RESID 532 (P): CA 62.216 62.216 63.082 -0.866 RESID 532 (P): CB 29.930 29.930 31.865 -1.935 RESID 533 (L): N 122.335 122.335 118.073 4.262 RESID 533 (L): HA 4.086 4.086 4.121 -0.035 RESID 533 (L): C 175.091 175.091 176.650 -1.559 RESID 533 (L): CA 55.006 55.006 53.240 1.766 RESID 533 (L): CB 43.529 43.529 44.575 -1.046 RESID 533 (L): H 6.587 6.587 7.431 -0.844 RESID 534 (A): N 126.722 126.722 125.378 1.344 RESID 534 (A): HA 2.993 2.993 3.756 -0.763 RESID 534 (A): C 175.439 175.439 178.681 -3.242 RESID 534 (A): CA 54.537 54.537 54.889 -0.352 RESID 534 (A): CB 18.452 18.452 17.532 0.920 RESID 534 (A): H 7.698 7.698 7.984 -0.286 RESID 535 (E): N 119.354 119.354 118.289 1.065 RESID 535 (E): HA 4.675 4.675 4.063 0.612 RESID 535 (E): C 180.126 180.126 178.547 1.579 RESID 535 (E): CA 58.526 58.526 59.129 -0.603 RESID 535 (E): H 9.535 9.535 8.759 0.776 RESID 536 (Y): N 114.592 114.592 119.750 -5.158 RESID 536 (Y): HA 4.368 4.368 4.199 0.169 RESID 536 (Y): C 178.004 178.004 177.892 0.112 RESID 536 (Y): CA 56.179 56.179 59.462 -3.283 RESID 536 (Y): CB 35.556 35.556 37.189 -1.633 RESID 536 (Y): H 6.552 6.552 8.282 -1.730 RESID 537 (R): N 119.820 119.820 117.541 2.279 RESID 537 (R): HA 3.209 3.209 3.585 -0.376 RESID 537 (R): C 179.469 179.469 178.396 1.073 RESID 537 (R): CA 59.131 59.131 58.250 0.881 RESID 537 (R): CB 27.179 27.179 28.656 -1.477 RESID 537 (R): H 7.016 7.016 7.556 -0.540 RESID 538 (T): N 120.080 120.080 118.320 1.760 RESID 538 (T): HA 3.939 3.939 4.080 -0.141 RESID 538 (T): C 177.538 177.538 176.319 1.219 RESID 538 (T): CA 66.026 66.026 66.950 -0.924 RESID 538 (T): CB 66.964 66.964 68.762 -1.798 RESID 538 (T): H 8.410 8.410 8.135 0.275 RESID 539 (K): N 117.252 117.252 119.398 -2.146 RESID 539 (K): HA 4.054 4.054 4.131 -0.077 RESID 539 (K): C 176.139 176.139 178.974 -2.835 RESID 539 (K): CA 57.116 57.116 58.287 -1.171 RESID 539 (K): CB 31.859 31.859 31.877 -0.018 RESID 539 (K): H 8.012 8.012 8.216 -0.204 RESID 540 (H): N 118.983 118.983 119.448 -0.465 RESID 540 (H): HA 4.548 4.548 4.293 0.255 RESID 540 (H): C 179.568 179.568 177.307 2.261 RESID 540 (H): CA 58.758 58.758 59.487 -0.729 RESID 540 (H): CB 28.260 28.260 29.757 -1.497 RESID 540 (H): H 7.536 7.536 8.181 -0.645 RESID 541 (E): N 122.073 122.073 119.913 2.160 RESID 541 (E): HA 4.215 4.215 4.281 -0.066 RESID 541 (E): C 177.829 177.829 178.822 -0.993 RESID 541 (E): CA 61.181 61.181 59.240 1.941 RESID 541 (E): CB 29.712 29.712 29.753 -0.041 RESID 541 (E): H 9.540 9.540 8.316 1.224 RESID 542 (I): N 121.307 121.307 119.768 1.539 RESID 542 (I): HA 4.335 4.335 3.816 0.519 RESID 542 (I): C 179.666 179.666 177.716 1.950 RESID 542 (I): CA 61.806 61.806 65.171 -3.365 RESID 542 (I): CB 36.729 36.729 37.991 -1.262 RESID 542 (I): H 8.275 8.275 8.398 -0.123 RESID 543 (H): N 118.514 118.514 118.887 -0.373 RESID 543 (H): HA 4.257 4.257 4.364 -0.107 RESID 543 (H): C 178.283 178.283 176.884 1.399 RESID 543 (H): CA 58.758 58.758 59.053 -0.295 RESID 543 (H): CB 26.882 26.882 29.611 -2.729 RESID 543 (H): H 7.744 7.744 7.635 0.109 RESID 544 (H): N 115.805 115.805 116.677 -0.872 RESID 544 (H): HA 4.317 4.317 4.420 -0.103 RESID 544 (H): C 178.058 178.058 176.971 1.087 RESID 544 (H): CA 58.054 58.054 58.349 -0.295 RESID 544 (H): CB 36.882 36.882 30.203 6.679 RESID 544 (H): H 7.537 7.537 7.386 0.151 RESID 545 (T): N 109.469 109.469 110.939 -1.470 RESID 545 (T): HA 4.184 4.184 4.083 0.101 RESID 545 (T): C 177.277 177.277 176.082 1.195 RESID 545 (T): CA 62.509 62.509 63.699 -1.190 RESID 545 (T): CB 68.839 68.839 69.833 -0.994 RESID 545 (T): H 7.991 7.991 8.102 -0.111 RESID 546 (G): N 113.407 113.407 110.301 3.106 RESID 546 (G): C 177.501 177.501 173.915 3.586 RESID 546 (G): CA 44.935 44.935 44.996 -0.061 RESID 546 (G): H 8.530 8.530 8.043 0.487 RESID 547 (E): N 123.901 123.901 121.665 2.236 RESID 547 (E): HA 3.913 3.913 4.003 -0.090 RESID 547 (E): C 173.687 173.687 176.299 -2.612 RESID 547 (E): CA 56.413 56.413 56.350 0.063 RESID 547 (E): CB 29.123 29.123 29.781 -0.658 RESID 547 (E): H 7.301 7.301 7.667 -0.366 RESID 548 (R): N 128.505 128.505 126.790 1.715 RESID 548 (R): HA 4.444 4.444 4.404 0.040 RESID 548 (R): C 175.180 175.180 176.270 -1.090 RESID 548 (R): CA 55.059 55.059 57.030 -1.971 RESID 548 (R): CB 29.227 29.227 30.542 -1.315 RESID 548 (R): H 8.752 8.752 8.404 0.348 RESID 549 (R): N 121.815 121.815 120.753 1.062 RESID 549 (R): HA 4.205 4.205 4.616 -0.411 RESID 549 (R): C 175.850 175.850 175.884 -0.034 RESID 549 (R): CA 57.350 57.350 56.496 0.854 RESID 549 (R): CB 32.980 32.980 33.361 -0.381 RESID 549 (R): H 9.440 9.440 8.877 0.563 RESID 550 (Y): N 116.087 116.087 121.661 -5.574 RESID 550 (Y): C 176.129 176.129 174.857 1.272 RESID 550 (Y): CA 58.169 58.169 58.220 -0.051 RESID 550 (Y): CB 38.994 38.994 37.314 1.680 RESID 550 (Y): H 8.287 8.287 8.380 -0.093 RESID 551 (Q): N 125.096 125.096 124.904 0.192 RESID 551 (Q): HA 5.275 5.275 5.036 0.239 RESID 551 (Q): C 175.080 175.080 174.938 0.142 RESID 551 (Q): CA 53.610 53.610 54.494 -0.884 RESID 551 (Q): CB 31.152 31.152 31.777 -0.625 RESID 551 (Q): H 9.656 9.656 9.239 0.417 RESID 552 (C): N 128.697 128.697 126.222 2.475 RESID 552 (C): HA 4.584 4.584 4.803 -0.219 RESID 552 (C): C 175.231 175.231 175.308 -0.077 RESID 552 (C): CA 59.461 59.461 60.023 -0.562 RESID 552 (C): CB 29.695 29.695 28.291 1.404 RESID 552 (C): H 9.427 9.427 9.314 0.113 RESID 553 (L): N 130.168 130.168 126.161 4.007 RESID 553 (L): HA 4.396 4.396 4.458 -0.062 RESID 553 (L): C 177.402 177.402 178.016 -0.614 RESID 553 (L): CA 55.710 55.710 56.166 -0.456 RESID 553 (L): CB 40.246 40.246 42.109 -1.863 RESID 553 (L): H 8.632 8.632 9.064 -0.432 RESID 554 (A): N 125.048 125.048 123.164 1.884 RESID 554 (A): HA 4.295 4.295 4.115 0.180 RESID 554 (A): C 177.657 177.657 178.110 -0.453 RESID 554 (A): CA 53.610 53.610 54.276 -0.666 RESID 554 (A): CB 16.577 16.577 18.788 -2.211 RESID 554 (A): H 8.847 8.847 8.214 0.633 RESID 555 (C): N 113.388 113.388 112.592 0.796 RESID 555 (C): HA 5.299 5.299 4.982 0.317 RESID 555 (C): C 178.854 178.854 175.827 3.027 RESID 555 (C): CA 57.820 57.820 57.230 0.590 RESID 555 (C): CB 31.665 31.665 29.495 2.170 RESID 555 (C): H 8.146 8.146 7.797 0.349 RESID 556 (G): N 114.264 114.264 109.822 4.442 RESID 556 (G): C 176.084 176.084 174.668 1.416 RESID 556 (G): CA 45.639 45.639 45.555 0.084 RESID 556 (G): H 8.104 8.104 8.495 -0.391 RESID 557 (K): N 123.318 123.318 121.245 2.073 RESID 557 (K): HA 4.110 4.110 4.144 -0.034 RESID 557 (K): C 174.300 174.300 175.660 -1.360 RESID 557 (K): CA 57.585 57.585 56.564 1.021 RESID 557 (K): CB 33.447 33.447 33.115 0.332 RESID 557 (K): H 8.043 8.043 7.570 0.473 RESID 558 (S): N 115.947 115.947 116.748 -0.801 RESID 558 (S): HA 5.661 5.661 4.985 0.676 RESID 558 (S): C 174.321 174.321 173.258 1.063 RESID 558 (S): CA 56.179 56.179 57.147 -0.968 RESID 558 (S): CB 65.088 65.088 65.101 -0.013 RESID 558 (S): H 7.864 7.864 8.176 -0.312 RESID 559 (F): N 117.815 117.815 120.364 -2.549 RESID 559 (F): HA 4.781 4.781 4.721 0.060 RESID 559 (F): C 173.632 173.632 175.561 -1.929 RESID 559 (F): CA 56.687 56.687 57.066 -0.379 RESID 559 (F): CB 44.232 44.232 42.193 2.039 RESID 559 (F): H 9.488 9.488 8.842 0.646 RESID 560 (I): N 118.092 118.092 119.234 -1.142 RESID 560 (I): HA 4.470 4.470 4.187 0.283 RESID 560 (I): C 175.986 175.986 174.449 1.537 RESID 560 (I): CA 62.040 62.040 62.687 -0.647 RESID 560 (I): CB 39.308 39.308 38.380 0.928 RESID 560 (I): H 9.306 9.306 8.460 0.846 RESID 561 (N): N 114.751 114.751 112.563 2.188 RESID 561 (N): HA 4.683 4.683 4.808 -0.125 RESID 561 (N): C 175.350 175.350 174.251 1.099 RESID 561 (N): CA 50.797 50.797 51.497 -0.700 RESID 561 (N): CB 39.777 39.777 39.893 -0.116 RESID 561 (N): H 7.387 7.387 7.597 -0.210 RESID 562 (Y): N 118.833 118.833 120.358 -1.525 RESID 562 (Y): C 172.730 172.730 177.119 -4.389 RESID 562 (Y): CA 59.907 59.907 61.974 -2.067 RESID 562 (Y): CB 38.480 38.480 38.007 0.473 RESID 562 (Y): H 8.243 8.243 8.263 -0.020 RESID 563 (Q): N 119.525 119.525 117.690 1.835 RESID 563 (Q): HA 3.720 3.720 3.908 -0.188 RESID 563 (Q): C 176.326 176.326 178.199 -1.873 RESID 563 (Q): CA 61.102 61.102 59.841 1.261 RESID 563 (Q): CB 25.450 25.450 27.666 -2.216 RESID 563 (Q): H 8.524 8.524 8.440 0.084 RESID 564 (F): N 118.625 118.625 120.008 -1.383 RESID 564 (F): HA 4.427 4.427 4.149 0.278 RESID 564 (F): C 179.429 179.429 177.675 1.754 RESID 564 (F): CA 59.461 59.461 61.334 -1.873 RESID 564 (F): CB 38.488 38.488 38.707 -0.219 RESID 564 (F): H 8.904 8.904 9.121 -0.217 RESID 565 (M): N 120.996 120.996 120.177 0.819 RESID 565 (M): HA 3.720 3.720 3.078 0.642 RESID 565 (M): C 178.642 178.642 177.728 0.914 RESID 565 (M): CA 58.037 58.037 57.648 0.389 RESID 565 (M): H 7.153 7.153 7.764 -0.611 RESID 566 (S): N 115.706 115.706 115.146 0.560 RESID 566 (S): HA 3.720 3.720 3.939 -0.219 RESID 566 (S): C 176.710 176.710 176.419 0.291 RESID 566 (S): CA 60.633 60.633 61.642 -1.010 RESID 566 (S): CB 62.040 62.040 62.867 -0.827 RESID 566 (S): H 8.918 8.918 8.508 0.410 RESID 567 (S): N 114.335 114.335 117.195 -2.860 RESID 567 (S): HA 4.212 4.212 4.040 0.172 RESID 567 (S): C 176.849 176.849 176.675 0.174 RESID 567 (S): CA 60.868 60.868 61.436 -0.568 RESID 567 (S): CB 61.806 61.806 63.123 -1.317 RESID 567 (S): H 7.933 7.933 7.957 -0.024 RESID 568 (H): N 120.659 120.659 122.610 -1.951 RESID 568 (H): HA 4.327 4.327 4.301 0.026 RESID 568 (H): C 177.652 177.652 177.550 0.102 RESID 568 (H): CA 58.992 58.992 59.228 -0.236 RESID 568 (H): CB 27.234 27.234 29.282 -2.048 RESID 568 (H): H 7.594 7.594 8.070 -0.476 RESID 569 (I): N 120.858 120.858 119.488 1.370 RESID 569 (I): HA 3.562 3.562 3.542 0.020 RESID 569 (I): C 175.925 175.925 178.340 -2.415 RESID 569 (I): CA 66.729 66.729 65.133 1.596 RESID 569 (I): CB 37.198 37.198 37.720 -0.522 RESID 569 (I): H 8.640 8.640 8.291 0.349 RESID 570 (K): N 118.876 118.876 120.216 -1.340 RESID 570 (K): HA 4.329 4.329 4.205 0.124 RESID 570 (K): C 178.927 178.927 179.194 -0.267 RESID 570 (K): CA 59.461 59.461 59.550 -0.089 RESID 570 (K): CB 32.743 32.743 32.685 0.058 RESID 570 (K): H 8.463 8.463 8.287 0.176 RESID 571 (S): N 112.612 112.612 114.303 -1.691 RESID 571 (S): HA 4.323 4.323 4.239 0.084 RESID 571 (S): C 179.258 179.258 175.954 3.304 RESID 571 (S): CA 59.930 59.930 61.311 -1.381 RESID 571 (S): CB 62.978 62.978 63.454 -0.476 RESID 571 (S): H 7.997 7.997 8.040 -0.043 RESID 572 (V): N 120.208 120.208 121.455 -1.247 RESID 572 (V): HA 3.789 3.789 3.838 -0.049 RESID 572 (V): C 176.245 176.245 177.052 -0.807 RESID 572 (V): CA 63.916 63.916 64.511 -0.595 RESID 572 (V): CB 31.337 31.337 31.955 -0.618 RESID 572 (V): H 8.615 8.615 8.157 0.458 RESID 573 (H): N 113.735 113.735 115.581 -1.846 RESID 573 (H): HA 5.102 5.102 4.733 0.369 RESID 573 (H): C 177.042 177.042 175.480 1.562 RESID 573 (H): CA 53.376 53.376 55.093 -1.717 RESID 573 (H): CB 28.210 28.210 30.473 -2.263 RESID 573 (H): H 7.067 7.067 7.431 -0.364 RESID 574 (S): N 112.537 112.537 114.614 -2.077 RESID 574 (S): HA 4.421 4.421 4.284 0.137 RESID 574 (S): C 174.525 174.525 173.701 0.824 RESID 574 (S): CA 58.054 58.054 59.668 -1.614 RESID 574 (S): CB 61.102 61.102 62.039 -0.937 RESID 574 (S): H 7.325 7.325 8.023 -0.698 RESID 575 (Q): N 117.032 117.032 118.868 -1.836 RESID 575 (Q): HA 4.659 4.659 4.532 0.127 RESID 575 (Q): C 173.993 173.993 173.525 0.468 RESID 575 (Q): CA 53.376 53.376 54.259 -0.883 RESID 575 (Q): CB 32.743 32.743 32.772 -0.029 RESID 575 (Q): H 7.480 7.480 7.321 0.159 RESID 576 (D): N 118.953 118.953 120.801 -1.848 RESID 576 (D): HA 4.992 4.992 4.928 0.064 RESID 576 (D): C 173.387 173.387 176.076 -2.689 RESID 576 (D): CA 50.094 50.094 50.714 -0.620 RESID 576 (D): CB 41.301 41.301 41.074 0.227 RESID 576 (D): H 8.173 8.173 8.354 -0.181 RESID 577 (P): HA 4.629 4.629 4.652 -0.023 RESID 577 (P): CA 63.212 63.212 64.746 -1.534 RESID 577 (P): CB 31.806 31.806 32.445 -0.639 RESID 578 (S): N 114.986 114.986 112.017 2.969 RESID 578 (S): HA 4.820 4.820 4.533 0.287 RESID 578 (S): C 176.301 176.301 175.386 0.915 RESID 578 (S): CA 58.054 58.054 57.857 0.197 RESID 578 (S): CB 63.447 63.447 63.031 0.416 RESID 578 (S): H 8.387 8.387 8.356 0.031 RESID 579 (G): N 111.279 111.279 110.162 1.117 RESID 579 (G): C 175.262 175.262 173.664 1.598 RESID 579 (G): CA 44.935 44.935 44.113 0.822 RESID 579 (G): H 8.554 8.554 7.312 1.242 RESID 580 (D): N 121.402 121.402 120.716 0.686 RESID 580 (D): HA 4.700 4.700 4.657 0.043 RESID 580 (D): C 174.329 174.329 175.619 -1.290 RESID 580 (D): CA 53.845 53.845 55.205 -1.360 RESID 580 (D): CB 40.012 40.012 38.812 1.200 RESID 580 (D): H 8.386 8.386 8.417 -0.031 RESID 581 (S): N 115.668 115.668 117.075 -1.407 RESID 581 (S): HA 4.421 4.421 4.460 -0.039 RESID 581 (S): C 176.108 176.108 174.277 1.831 RESID 581 (S): CA 58.054 58.054 58.165 -0.111 RESID 581 (S): CB 63.212 63.212 64.447 -1.235 RESID 581 (S): H 8.015 8.015 7.994 0.021 RESID 582 (K): N 120.544 120.544 121.083 -0.539 RESID 582 (K): HA 4.329 4.329 3.899 0.430 RESID 582 (K): C 174.302 174.302 175.523 -1.221 RESID 582 (K): CA 55.944 55.944 57.031 -1.087 RESID 582 (K): CB 30.868 30.868 30.061 0.807 RESID 582 (K): H 8.453 8.453 8.325 0.128 RESID 583 (L): N 119.514 119.514 118.271 1.243 RESID 583 (L): HA 4.458 4.458 4.420 0.038 RESID 583 (L): C 176.924 176.924 175.167 1.757 RESID 583 (L): CA 54.303 54.303 54.292 0.011 RESID 583 (L): CB 43.060 43.060 42.436 0.624 RESID 583 (L): H 8.391 8.391 8.428 -0.037 RESID 584 (Y): N 115.291 115.291 114.599 0.692 RESID 584 (Y): HA 5.714 5.714 5.603 0.111 RESID 584 (Y): C 175.675 175.675 173.712 1.963 RESID 584 (Y): CA 54.303 54.303 55.026 -0.723 RESID 584 (Y): CB 42.420 42.420 41.975 0.445 RESID 584 (Y): H 7.625 7.625 7.091 0.534 RESID 585 (R): N 120.321 120.321 121.417 -1.096 RESID 585 (R): HA 4.407 4.407 4.675 -0.268 RESID 585 (R): C 172.342 172.342 173.883 -1.541 RESID 585 (R): CA 53.376 53.376 54.614 -1.238 RESID 585 (R): CB 33.916 33.916 34.735 -0.819 RESID 585 (R): H 9.141 9.141 9.018 0.123 RESID 586 (L): N 129.013 129.013 127.475 1.538 RESID 586 (L): HA 4.768 4.768 4.829 -0.061 RESID 586 (L): C 173.449 173.449 175.325 -1.876 RESID 586 (L): CA 52.438 52.438 53.396 -0.958 RESID 586 (L): CB 41.653 41.653 43.676 -2.023 RESID 586 (L): H 8.581 8.581 8.637 -0.056 RESID 587 (H): N 127.447 127.447 125.414 2.033 RESID 587 (H): HA 4.650 4.650 5.041 -0.391 RESID 587 (H): C 175.512 175.512 173.411 2.101 RESID 587 (H): CA 55.544 55.544 54.213 1.331 RESID 587 (H): CB 29.930 29.930 31.248 -1.318 RESID 587 (H): H 9.132 9.132 8.782 0.350 RESID 588 (P): HA 4.441 4.441 4.644 -0.203 RESID 588 (P): CA 62.509 62.509 63.156 -0.647 RESID 588 (P): CB 31.688 31.688 32.566 -0.878 RESID 589 (C): N 124.057 124.057 121.364 2.693 RESID 589 (C): HA 4.275 4.275 4.503 -0.228 RESID 589 (C): C 174.401 174.401 175.187 -0.786 RESID 589 (C): CA 58.289 58.289 57.377 0.912 RESID 589 (C): CB 26.413 26.413 29.534 -3.121 RESID 589 (C): H 9.475 9.475 8.804 0.671 RESID 590 (R): N 130.942 130.942 127.551 3.391 RESID 590 (R): HA 4.689 4.689 4.623 0.066 RESID 590 (R): C 175.091 175.091 176.859 -1.768 RESID 590 (R): CA 55.241 55.241 56.063 -0.822 RESID 590 (R): CB 30.633 30.633 31.058 -0.425 RESID 590 (R): H 7.227 7.227 9.422 -2.195 RESID 591 (S): N 117.243 117.243 116.884 0.359 RESID 591 (S): HA 4.342 4.342 4.354 -0.012 RESID 591 (S): C 178.367 178.367 174.558 3.809 RESID 591 (S): CA 59.695 59.695 61.177 -1.482 RESID 591 (S): CB 61.923 61.923 63.961 -2.038 RESID 591 (S): H 9.571 9.571 8.916 0.655 RESID 592 (L): N 121.308 121.308 117.297 4.011 RESID 592 (L): HA 4.778 4.778 4.740 0.038 RESID 592 (L): C 173.260 173.260 175.943 -2.683 RESID 592 (L): CA 52.846 52.846 53.655 -0.809 RESID 592 (L): CB 45.404 45.404 43.595 1.809 RESID 592 (L): H 7.369 7.369 7.288 0.081 RESID 593 (Q): N 122.109 122.109 120.361 1.748 RESID 593 (Q): HA 4.564 4.564 4.561 0.003 RESID 593 (Q): C 175.827 175.827 175.355 0.472 RESID 593 (Q): CA 54.303 54.303 56.039 -1.736 RESID 593 (Q): CB 26.882 26.882 27.537 -0.655 RESID 593 (Q): H 8.599 8.599 8.594 0.005 RESID 594 (I): N 118.085 118.085 118.568 -0.483 RESID 594 (I): HA 4.755 4.755 4.607 0.148 RESID 594 (I): C 175.093 175.093 174.700 0.393 RESID 594 (I): CA 58.831 58.831 59.436 -0.605 RESID 594 (I): CB 42.591 42.591 40.150 2.441 RESID 594 (I): H 7.635 7.635 7.794 -0.159 RESID 595 (R): N 123.800 123.800 121.570 2.230 RESID 595 (R): HA 4.038 4.038 4.255 -0.217 RESID 595 (R): C 175.440 175.440 175.018 0.422 RESID 595 (R): CA 56.386 56.386 56.252 0.134 RESID 595 (R): CB 30.516 30.516 30.901 -0.385 RESID 595 (R): H 9.075 9.075 8.412 0.663 RESID 596 (Q): N 124.290 124.290 117.286 7.004 RESID 596 (Q): HA 4.420 4.420 4.347 0.073 RESID 596 (Q): C 174.630 174.630 174.474 0.156 RESID 596 (Q): CA 52.907 52.907 54.624 -1.717 RESID 596 (Q): CB 30.164 30.164 31.940 -1.776 RESID 596 (Q): H 8.495 8.495 8.261 0.234 RESID 597 (Y): N 121.829 121.829 118.449 3.380 RESID 597 (Y): HA 4.767 4.767 4.381 0.386 RESID 597 (Y): C 175.453 175.453 176.344 -0.891 RESID 597 (Y): CA 57.467 57.467 56.610 0.857 RESID 597 (Y): CB 38.839 38.839 38.731 0.108 RESID 597 (Y): H 7.966 7.966 8.503 -0.537 RESID 598 (A): N 129.272 129.272 126.994 2.278 RESID 598 (A): HA 4.191 4.191 4.027 0.164 RESID 598 (A): C 177.425 177.425 177.979 -0.554 RESID 598 (A): CA 54.040 54.040 54.355 -0.315 RESID 598 (A): CB 17.749 17.749 18.095 -0.346 RESID 598 (A): H 9.540 9.540 8.695 0.845 RESID 599 (Y): N 115.845 115.845 111.394 4.451 RESID 599 (Y): HA 4.560 4.560 4.552 0.008 RESID 599 (Y): C 173.276 173.276 175.795 -2.519 RESID 599 (Y): CA 58.172 58.172 57.538 0.634 RESID 599 (Y): CB 36.432 36.432 37.518 -1.086 RESID 599 (Y): H 8.496 8.496 7.557 0.939 RESID 600 (L): N 120.764 120.764 117.373 3.391 RESID 600 (L): HA 4.260 4.260 4.543 -0.283 RESID 600 (L): C 176.164 176.164 178.324 -2.160 RESID 600 (L): CA 54.303 54.303 55.053 -0.750 RESID 600 (L): CB 41.419 41.419 41.672 -0.253 RESID 600 (L): H 7.299 7.299 7.731 -0.432 RESID 601 (S): N 114.419 114.419 113.037 1.382 RESID 601 (S): HA 4.418 4.418 4.484 -0.066 RESID 601 (S): C 177.754 177.754 174.238 3.516 RESID 601 (S): CA 58.054 58.054 59.724 -1.671 RESID 601 (S): CB 63.212 63.212 64.308 -1.096 RESID 601 (S): H 7.896 7.896 7.548 0.348 RESID 602 (D): N 122.293 122.293 119.565 2.728 RESID 602 (D): HA 4.651 4.651 4.792 -0.141 RESID 602 (D): C 174.087 174.087 174.334 -0.247 RESID 602 (D): CA 53.845 53.845 53.270 0.575 RESID 602 (D): CB 40.481 40.481 43.120 -2.639 RESID 602 (D): H 8.257 8.257 7.542 0.715 RESID 603 (R): N 121.398 121.398 121.920 -0.522 RESID 603 (R): HA 4.454 4.454 4.206 0.248 RESID 603 (R): C 176.111 176.111 176.898 -0.787 RESID 603 (R): CA 55.241 55.241 57.438 -2.197 RESID 603 (R): CB 30.164 30.164 30.767 -0.603 RESID 603 (R): H 8.234 8.234 8.488 -0.254 N HA C CA CB H RESID 474 (K): -0.529 0.064 -0.923 -0.421 0.519 0.016 RESID 475 (R): -1.384 -0.202 1.850 -0.390 -1.840 0.476 RESID 476 (M): -2.390 -0.072 0.806 -0.898 -1.787 -0.188 RESID 477 (K): -1.042 -0.067 0.367 0.377 1.490 -0.072 RESID 478 (V): 5.628 -0.241 1.846 1.225 -1.059 0.821 RESID 479 (K): 4.827 0.040 -0.168 -0.340 -0.909 0.303 RESID 480 (H): 2.249 -0.074 1.080 -0.918 -2.712 0.057 RESID 481 (D): ----- -0.145 -1.723 -0.839 -1.163 ----- RESID 482 (D): 0.474 0.418 0.020 -0.760 0.089 -0.273 RESID 483 (H): 1.117 0.493 2.394 0.140 0.284 0.681 RESID 484 (Y): 1.842 0.087 6.347 -1.060 -0.577 -0.314 RESID 485 (E): -1.006 -0.007 -1.795 -1.003 0.136 0.089 RESID 486 (L): -0.617 -0.071 0.618 -0.744 0.628 0.028 RESID 487 (I): -2.411 0.529 -0.969 -1.681 -0.961 0.073 RESID 488 (V): 0.955 0.151 1.585 0.066 -0.959 0.770 RESID 489 (D): 1.063 0.073 -1.108 -0.129 -1.359 0.043 RESID 490 (G): 0.071 ----- 2.025 -0.633 ----- -0.126 RESID 491 (R): 2.141 -0.016 -1.937 -0.658 0.053 0.146 RESID 492 (V): -0.238 0.384 -1.498 -0.485 0.050 -0.413 RESID 493 (Y): -1.311 -0.172 -0.867 2.752 -0.115 0.455 RESID 494 (Y): 1.357 -0.407 -1.649 0.121 -0.918 0.035 RESID 495 (I): 1.683 0.005 -0.814 -1.581 -3.339 -0.062 RESID 496 (C): -0.368 -0.189 -0.917 1.688 1.156 0.419 RESID 497 (I): 3.121 -0.021 1.078 -1.061 1.711 -0.144 RESID 498 (V): 1.965 0.188 -1.274 -0.913 0.955 0.744 RESID 499 (C): 5.597 0.315 2.159 0.500 2.086 0.275 RESID 500 (K): -1.024 0.252 0.478 0.372 -1.438 -0.067 RESID 501 (R): 1.527 -0.071 -0.070 2.439 -1.356 0.303 RESID 502 (S): -5.217 0.350 1.156 -1.857 0.878 -0.730 RESID 503 (Y): -1.661 0.391 -2.140 0.152 0.640 0.276 RESID 504 (V): -1.134 0.315 0.560 -1.597 0.703 1.290 RESID 505 (C): -2.337 0.217 1.505 -1.074 6.995 -0.299 RESID 506 (L): 5.280 -0.187 -2.992 -1.426 -1.888 -0.075 RESID 507 (T): -1.243 -0.051 2.358 -1.946 -1.644 -0.102 RESID 508 (S): 0.188 0.117 2.580 -1.754 0.215 -0.128 RESID 509 (L): 3.565 -0.305 -0.920 -0.581 -2.649 -0.027 RESID 510 (R): 1.525 -0.057 -0.472 3.210 -0.295 -0.269 RESID 511 (R): 2.186 0.177 -0.306 0.005 -0.224 -0.026 RESID 512 (H): -2.001 -0.033 0.799 -1.238 -2.526 -0.160 RESID 513 (F): -2.145 -0.328 -0.507 0.073 0.007 -0.093 RESID 514 (N): -5.125 0.705 -1.050 -0.993 1.883 0.940 RESID 515 (I): -4.620 -0.199 -0.810 -0.244 0.004 0.169 RESID 516 (H): -4.063 0.147 -1.251 -3.477 -2.686 -0.364 RESID 517 (S): -1.419 0.058 1.578 -0.927 -0.893 0.050 RESID 518 (W): 1.912 -0.302 -1.697 -0.747 -0.653 1.117 RESID 519 (E): 2.444 -0.094 -1.071 0.622 -0.276 -0.027 RESID 520 (K): -1.325 0.181 3.290 -1.099 -0.109 1.153 RESID 521 (K): -2.566 0.213 -0.783 0.032 2.322 -0.008 RESID 522 (Y): -4.098 0.125 0.866 -0.479 -1.250 -0.479 RESID 523 (P): ----- -0.034 ----- -0.405 -1.101 ----- RESID 524 (C): 5.334 -0.223 0.564 2.703 -0.320 0.732 RESID 525 (R): 5.596 0.159 -1.036 0.693 -2.267 0.586 RESID 526 (Y): 6.377 0.199 0.966 -0.176 -0.366 2.249 RESID 527 (C): 8.121 0.244 0.656 2.072 -1.278 1.044 RESID 528 (E): -2.548 0.143 -2.967 1.164 0.257 0.047 RESID 529 (K): 3.613 -0.198 1.952 0.801 -0.123 1.066 RESID 530 (V): -2.566 0.207 -0.512 -1.259 0.905 -0.202 RESID 531 (F): -4.602 ----- -0.530 0.246 0.617 -0.723 RESID 532 (P): ----- 0.190 ----- -0.866 -1.935 ----- RESID 533 (L): 4.262 -0.035 -1.559 1.766 -1.046 -0.844 RESID 534 (A): 1.344 -0.763 -3.242 -0.352 0.920 -0.286 RESID 535 (E): 1.065 0.612 1.579 -0.603 ----- 0.776 RESID 536 (Y): -5.158 0.169 0.112 -3.283 -1.633 -1.730 RESID 537 (R): 2.279 -0.376 1.073 0.881 -1.477 -0.540 RESID 538 (T): 1.760 -0.141 1.219 -0.924 -1.798 0.275 RESID 539 (K): -2.146 -0.077 -2.835 -1.171 -0.018 -0.204 RESID 540 (H): -0.465 0.255 2.261 -0.729 -1.497 -0.645 RESID 541 (E): 2.160 -0.066 -0.993 1.941 -0.041 1.224 RESID 542 (I): 1.539 0.519 1.950 -3.365 -1.262 -0.123 RESID 543 (H): -0.373 -0.107 1.399 -0.295 -2.729 0.109 RESID 544 (H): -0.872 -0.103 1.087 -0.295 6.679 0.151 RESID 545 (T): -1.470 0.101 1.195 -1.190 -0.994 -0.111 RESID 546 (G): 3.106 ----- 3.586 -0.061 ----- 0.487 RESID 547 (E): 2.236 -0.090 -2.612 0.063 -0.658 -0.366 RESID 548 (R): 1.715 0.040 -1.090 -1.971 -1.315 0.348 RESID 549 (R): 1.062 -0.411 -0.034 0.854 -0.381 0.563 RESID 550 (Y): -5.574 ----- 1.272 -0.051 1.680 -0.093 RESID 551 (Q): 0.192 0.239 0.142 -0.884 -0.625 0.417 RESID 552 (C): 2.475 -0.219 -0.077 -0.562 1.404 0.113 RESID 553 (L): 4.007 -0.062 -0.614 -0.456 -1.863 -0.432 RESID 554 (A): 1.884 0.180 -0.453 -0.666 -2.211 0.633 RESID 555 (C): 0.796 0.317 3.027 0.590 2.170 0.349 RESID 556 (G): 4.442 ----- 1.416 0.084 ----- -0.391 RESID 557 (K): 2.073 -0.034 -1.360 1.021 0.332 0.473 RESID 558 (S): -0.801 0.676 1.063 -0.968 -0.013 -0.312 RESID 559 (F): -2.549 0.060 -1.929 -0.379 2.039 0.646 RESID 560 (I): -1.142 0.283 1.537 -0.647 0.928 0.846 RESID 561 (N): 2.188 -0.125 1.099 -0.700 -0.116 -0.210 RESID 562 (Y): -1.525 ----- -4.389 -2.067 0.473 -0.020 RESID 563 (Q): 1.835 -0.188 -1.873 1.261 -2.216 0.084 RESID 564 (F): -1.383 0.278 1.754 -1.873 -0.219 -0.217 RESID 565 (M): 0.819 0.642 0.914 0.389 ----- -0.611 RESID 566 (S): 0.560 -0.219 0.291 -1.010 -0.827 0.410 RESID 567 (S): -2.860 0.172 0.174 -0.568 -1.317 -0.024 RESID 568 (H): -1.951 0.026 0.102 -0.236 -2.048 -0.476 RESID 569 (I): 1.370 0.020 -2.415 1.596 -0.522 0.349 RESID 570 (K): -1.340 0.124 -0.267 -0.089 0.058 0.176 RESID 571 (S): -1.691 0.084 3.304 -1.381 -0.476 -0.043 RESID 572 (V): -1.247 -0.049 -0.807 -0.595 -0.618 0.458 RESID 573 (H): -1.846 0.369 1.562 -1.717 -2.263 -0.364 RESID 574 (S): -2.077 0.137 0.824 -1.614 -0.937 -0.698 RESID 575 (Q): -1.836 0.127 0.468 -0.883 -0.029 0.159 RESID 576 (D): -1.848 0.064 -2.689 -0.620 0.227 -0.181 RESID 577 (P): ----- -0.023 ----- -1.534 -0.639 ----- RESID 578 (S): 2.969 0.287 0.915 0.197 0.416 0.031 RESID 579 (G): 1.117 ----- 1.598 0.822 ----- 1.242 RESID 580 (D): 0.686 0.043 -1.290 -1.360 1.200 -0.031 RESID 581 (S): -1.407 -0.039 1.831 -0.111 -1.235 0.021 RESID 582 (K): -0.539 0.430 -1.221 -1.087 0.807 0.128 RESID 583 (L): 1.243 0.038 1.757 0.011 0.624 -0.037 RESID 584 (Y): 0.692 0.111 1.963 -0.723 0.445 0.534 RESID 585 (R): -1.096 -0.268 -1.541 -1.238 -0.819 0.123 RESID 586 (L): 1.538 -0.061 -1.876 -0.958 -2.023 -0.056 RESID 587 (H): 2.033 -0.391 2.101 1.331 -1.318 0.350 RESID 588 (P): ----- -0.203 ----- -0.647 -0.878 ----- RESID 589 (C): 2.693 -0.228 -0.786 0.912 -3.121 0.671 RESID 590 (R): 3.391 0.066 -1.768 -0.822 -0.425 -2.195 RESID 591 (S): 0.359 -0.012 3.809 -1.482 -2.038 0.655 RESID 592 (L): 4.011 0.038 -2.683 -0.809 1.809 0.081 RESID 593 (Q): 1.748 0.003 0.472 -1.736 -0.655 0.005 RESID 594 (I): -0.483 0.148 0.393 -0.605 2.441 -0.159 RESID 595 (R): 2.230 -0.217 0.422 0.134 -0.385 0.663 RESID 596 (Q): 7.004 0.073 0.156 -1.717 -1.776 0.234 RESID 597 (Y): 3.380 0.386 -0.891 0.857 0.108 -0.537 RESID 598 (A): 2.278 0.164 -0.554 -0.315 -0.346 0.845 RESID 599 (Y): 4.451 0.008 -2.519 0.634 -1.086 0.939 RESID 600 (L): 3.391 -0.283 -2.160 -0.750 -0.253 -0.432 RESID 601 (S): 1.382 -0.066 3.516 -1.671 -1.096 0.348 RESID 602 (D): 2.728 -0.141 -0.247 0.575 -2.639 0.715 RESID 603 (R): -0.522 0.248 -0.787 -2.197 -0.603 -0.254 DATA CS_STAT_INFO N RMS: 2.759 ppm Count: 125 Average Difference: -0.568 +/- 2.711 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 132 Average Difference: -0.059 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.731 ppm Count: 126 Average Difference: -0.099 +/- 1.735 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 131 Average Difference: 0.397 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.583 ppm Count: 125 Average Difference: 0.375 +/- 1.544 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 125 Average Difference: -0.121 +/- 0.567 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 473 (N): HA 4.815 4.815 4.796 0.019 RESID 473 (N): CA 52.204 52.204 53.045 -0.841 RESID 473 (N): CB 38.371 38.371 39.351 -0.980 RESID 474 (K): N 122.150 122.150 121.737 0.413 RESID 474 (K): HA 4.375 4.375 4.212 0.163 RESID 474 (K): C 174.965 174.965 175.873 -0.908 RESID 474 (K): CA 55.944 55.944 56.459 -0.515 RESID 474 (K): CB 32.405 32.405 33.169 -0.764 RESID 474 (K): H 8.586 8.586 8.354 0.232 RESID 475 (R): N 122.278 122.278 122.124 0.154 RESID 475 (R): HA 4.374 4.374 4.671 -0.297 RESID 475 (R): C 176.695 176.695 174.916 1.779 RESID 475 (R): CA 55.944 55.944 55.947 -0.003 RESID 475 (R): CB 30.164 30.164 31.729 -1.565 RESID 475 (R): H 8.662 8.662 8.574 0.088 RESID 476 (M): N 122.046 122.046 122.270 -0.224 RESID 476 (M): HA 4.496 4.496 4.710 -0.214 RESID 476 (M): C 176.359 176.359 175.039 1.320 RESID 476 (M): CA 54.537 54.537 55.427 -0.890 RESID 476 (M): CB 32.509 32.509 34.367 -1.858 RESID 476 (M): H 8.490 8.490 8.421 0.069 RESID 477 (K): N 123.768 123.768 124.799 -1.031 RESID 477 (K): HA 4.384 4.384 4.766 -0.382 RESID 477 (K): C 176.015 176.015 174.436 1.579 RESID 477 (K): CA 55.834 55.834 56.421 -0.587 RESID 477 (K): CB 32.107 32.107 32.195 -0.088 RESID 477 (K): H 8.472 8.472 8.653 -0.181 RESID 478 (V): N 122.460 122.460 117.046 5.414 RESID 478 (V): HA 4.054 4.054 4.389 -0.335 RESID 478 (V): C 176.320 176.320 175.288 1.032 RESID 478 (V): CA 61.337 61.337 60.522 0.815 RESID 478 (V): CB 32.275 32.275 33.090 -0.815 RESID 478 (V): H 8.230 8.230 7.455 0.775 RESID 479 (K): N 126.119 126.119 121.809 4.310 RESID 479 (K): HA 4.365 4.365 4.225 0.140 RESID 479 (K): C 175.605 175.605 175.526 0.079 RESID 479 (K): CA 55.006 55.006 55.703 -0.696 RESID 479 (K): CB 32.098 32.098 33.226 -1.128 RESID 479 (K): H 8.453 8.453 8.149 0.304 RESID 480 (H): N 121.065 121.065 118.921 2.144 RESID 480 (H): HA 4.713 4.713 4.715 -0.002 RESID 480 (H): C 175.937 175.937 175.048 0.889 RESID 480 (H): CA 54.537 54.537 55.381 -0.844 RESID 480 (H): CB 30.047 30.047 32.487 -2.440 RESID 480 (H): H 8.559 8.559 8.238 0.321 RESID 481 (D): HA 4.392 4.392 4.521 -0.129 RESID 481 (D): C 174.413 174.413 175.632 -1.219 RESID 481 (D): CA 52.907 52.907 53.425 -0.517 RESID 481 (D): CB 39.543 39.543 39.527 0.016 RESID 482 (D): N 118.362 118.362 119.468 -1.106 RESID 482 (D): HA 4.710 4.710 4.559 0.151 RESID 482 (D): C 175.104 175.104 175.056 0.048 RESID 482 (D): CA 53.376 53.376 53.066 0.310 RESID 482 (D): CB 39.308 39.308 40.652 -1.344 RESID 482 (D): H 8.216 8.216 8.001 0.215 RESID 483 (H): N 113.578 113.578 113.681 -0.103 RESID 483 (H): HA 5.886 5.886 5.322 0.564 RESID 483 (H): C 175.274 175.274 172.681 2.593 RESID 483 (H): CA 55.241 55.241 55.640 -0.399 RESID 483 (H): CB 32.040 32.040 31.361 0.679 RESID 483 (H): H 7.692 7.692 7.295 0.397 RESID 484 (Y): N 116.271 116.271 114.490 1.781 RESID 484 (Y): HA 5.003 5.003 4.961 0.042 RESID 484 (Y): C 180.038 180.038 173.683 6.355 RESID 484 (Y): CA 55.241 55.241 56.427 -1.186 RESID 484 (Y): CB 39.777 39.777 40.352 -0.575 RESID 484 (Y): H 8.493 8.493 8.815 -0.322 RESID 485 (E): N 120.840 120.840 121.141 -0.301 RESID 485 (E): HA 5.301 5.301 5.327 -0.026 RESID 485 (E): C 174.101 174.101 175.710 -1.609 RESID 485 (E): CA 54.772 54.772 55.443 -0.671 RESID 485 (E): CB 31.337 31.337 31.746 -0.409 RESID 485 (E): H 8.873 8.873 8.696 0.177 RESID 486 (L): N 125.807 125.807 126.539 -0.732 RESID 486 (L): HA 4.762 4.762 4.831 -0.069 RESID 486 (L): C 175.613 175.613 174.818 0.795 RESID 486 (L): CA 53.645 53.645 54.436 -0.791 RESID 486 (L): CB 45.873 45.873 45.346 0.527 RESID 486 (L): H 8.957 8.957 8.949 0.008 RESID 487 (I): N 125.332 125.332 127.690 -2.358 RESID 487 (I): HA 5.007 5.007 4.507 0.500 RESID 487 (I): C 174.543 174.543 175.582 -1.039 RESID 487 (I): CA 59.695 59.695 61.292 -1.597 RESID 487 (I): CB 37.433 37.433 38.229 -0.796 RESID 487 (I): H 8.549 8.549 8.474 0.075 RESID 488 (V): N 129.307 129.307 127.847 1.460 RESID 488 (V): HA 4.304 4.304 4.152 0.152 RESID 488 (V): C 176.678 176.678 175.233 1.445 RESID 488 (V): CA 60.868 60.868 60.796 0.072 RESID 488 (V): CB 33.681 33.681 34.795 -1.114 RESID 488 (V): H 9.456 9.456 8.600 0.856 RESID 489 (D): N 128.884 128.884 127.269 1.615 RESID 489 (D): HA 4.301 4.301 4.253 0.048 RESID 489 (D): C 176.084 176.084 177.070 -0.986 RESID 489 (D): CA 54.537 54.537 54.712 -0.174 RESID 489 (D): CB 39.074 39.074 40.447 -1.373 RESID 489 (D): H 9.144 9.144 9.089 0.055 RESID 490 (G): N 102.410 102.410 102.361 0.049 RESID 490 (G): C 175.998 175.998 173.913 2.085 RESID 490 (G): CA 44.818 44.818 45.447 -0.629 RESID 490 (G): H 8.210 8.210 8.347 -0.137 RESID 491 (R): N 122.605 122.605 120.172 2.433 RESID 491 (R): HA 4.597 4.597 4.654 -0.057 RESID 491 (R): C 173.256 173.256 175.045 -1.789 RESID 491 (R): CA 53.610 53.610 54.231 -0.621 RESID 491 (R): CB 32.040 32.040 32.196 -0.156 RESID 491 (R): H 7.938 7.938 7.820 0.118 RESID 492 (V): N 123.769 123.769 124.034 -0.265 RESID 492 (V): HA 4.128 4.128 3.803 0.325 RESID 492 (V): C 173.470 173.470 175.199 -1.729 RESID 492 (V): CA 62.210 62.210 62.276 -0.066 RESID 492 (V): CB 32.040 32.040 31.375 0.665 RESID 492 (V): H 8.157 8.157 8.578 -0.421 RESID 493 (Y): N 124.842 124.842 126.657 -1.815 RESID 493 (Y): HA 4.632 4.632 4.636 -0.004 RESID 493 (Y): C 174.288 174.288 175.169 -0.881 RESID 493 (Y): CA 56.308 56.308 53.987 2.321 RESID 493 (Y): CB 40.481 40.481 40.288 0.193 RESID 493 (Y): H 8.981 8.981 8.719 0.262 RESID 494 (Y): N 120.511 120.511 119.612 0.899 RESID 494 (Y): HA 4.763 4.763 5.191 -0.428 RESID 494 (Y): C 173.811 173.811 175.441 -1.630 RESID 494 (Y): CA 56.764 56.764 56.652 0.112 RESID 494 (Y): CB 38.722 38.722 39.277 -0.555 RESID 494 (Y): H 9.235 9.235 9.159 0.076 RESID 495 (I): N 124.930 124.930 123.166 1.764 RESID 495 (I): HA 4.780 4.780 4.931 -0.151 RESID 495 (I): C 174.764 174.764 175.419 -0.655 RESID 495 (I): CA 57.714 57.714 59.167 -1.453 RESID 495 (I): CB 36.729 36.729 40.626 -3.897 RESID 495 (I): H 9.136 9.136 9.146 -0.010 RESID 496 (C): N 127.535 127.535 127.508 0.027 RESID 496 (C): HA 4.745 4.745 4.798 -0.053 RESID 496 (C): C 176.128 176.128 176.974 -0.846 RESID 496 (C): CA 60.574 60.574 58.855 1.719 RESID 496 (C): CB 29.227 29.227 28.113 1.114 RESID 496 (C): H 9.016 9.016 8.560 0.456 RESID 497 (I): N 129.645 129.645 126.403 3.242 RESID 497 (I): HA 4.176 4.176 4.238 -0.062 RESID 497 (I): C 177.925 177.925 176.894 1.031 RESID 497 (I): CA 63.447 63.447 64.538 -1.091 RESID 497 (I): CB 39.543 39.543 37.844 1.699 RESID 497 (I): H 8.295 8.295 8.413 -0.118 RESID 498 (V): N 123.791 123.791 121.747 2.044 RESID 498 (V): HA 3.939 3.939 3.753 0.186 RESID 498 (V): C 176.127 176.127 177.392 -1.265 RESID 498 (V): CA 64.619 64.619 65.518 -0.899 RESID 498 (V): CB 32.275 32.275 31.292 0.983 RESID 498 (V): H 8.993 8.993 8.304 0.689 RESID 499 (C): N 117.267 117.267 111.669 5.598 RESID 499 (C): HA 5.157 5.157 4.843 0.314 RESID 499 (C): C 177.106 177.106 174.948 2.158 RESID 499 (C): CA 57.820 57.820 57.333 0.487 RESID 499 (C): CB 31.571 31.571 29.507 2.064 RESID 499 (C): H 8.307 8.307 8.010 0.297 RESID 500 (K): N 117.950 117.950 118.947 -0.997 RESID 500 (K): HA 4.306 4.306 4.087 0.219 RESID 500 (K): C 175.869 175.869 175.511 0.358 RESID 500 (K): CA 57.585 57.585 57.248 0.337 RESID 500 (K): CB 28.289 28.289 29.707 -1.418 RESID 500 (K): H 8.169 8.169 8.224 -0.055 RESID 501 (R): N 121.270 121.270 119.762 1.508 RESID 501 (R): HA 4.090 4.090 4.167 -0.077 RESID 501 (R): C 175.587 175.587 175.549 0.038 RESID 501 (R): CA 58.289 58.289 55.924 2.365 RESID 501 (R): CB 29.694 29.694 31.190 -1.496 RESID 501 (R): H 8.071 8.071 7.778 0.293 RESID 502 (S): N 112.997 112.997 117.914 -4.917 RESID 502 (S): HA 5.003 5.003 4.680 0.323 RESID 502 (S): C 174.417 174.417 173.291 1.126 RESID 502 (S): CA 55.475 55.475 57.315 -1.840 RESID 502 (S): CB 65.088 65.088 64.150 0.938 RESID 502 (S): H 7.553 7.553 8.202 -0.649 RESID 503 (Y): N 121.115 121.115 123.926 -2.811 RESID 503 (Y): HA 4.996 4.996 4.628 0.368 RESID 503 (Y): C 173.707 173.707 175.804 -2.097 RESID 503 (Y): CA 57.585 57.585 57.686 -0.101 RESID 503 (Y): CB 42.244 42.244 41.694 0.550 RESID 503 (Y): H 8.958 8.958 8.798 0.160 RESID 504 (V): N 119.390 119.390 120.638 -1.248 RESID 504 (V): HA 4.376 4.376 4.091 0.285 RESID 504 (V): C 176.390 176.390 175.824 0.566 RESID 504 (V): CA 62.275 62.275 63.849 -1.574 RESID 504 (V): CB 33.025 33.025 32.569 0.457 RESID 504 (V): H 9.988 9.988 8.654 1.334 RESID 505 (C): N 113.800 113.800 116.892 -3.092 RESID 505 (C): HA 4.998 4.998 4.770 0.228 RESID 505 (C): C 176.603 176.603 175.147 1.456 RESID 505 (C): CA 56.647 56.647 57.965 -1.318 RESID 505 (C): CB 38.406 38.406 31.174 7.232 RESID 505 (C): H 7.518 7.518 7.803 -0.285 RESID 506 (L): N 129.535 129.535 124.687 4.848 RESID 506 (L): HA 3.325 3.325 3.623 -0.298 RESID 506 (L): C 174.727 174.727 178.026 -3.299 RESID 506 (L): CA 56.647 56.647 58.085 -1.438 RESID 506 (L): CB 39.308 39.308 41.125 -1.817 RESID 506 (L): H 8.602 8.602 8.760 -0.158 RESID 507 (T): N 108.833 108.833 110.722 -1.889 RESID 507 (T): HA 3.820 3.820 3.881 -0.061 RESID 507 (T): C 178.905 178.905 177.072 1.833 RESID 507 (T): CA 64.150 64.150 66.181 -2.031 RESID 507 (T): CB 66.260 66.260 67.725 -1.465 RESID 507 (T): H 8.087 8.087 8.192 -0.105 RESID 508 (S): N 119.009 119.009 118.525 0.484 RESID 508 (S): HA 4.123 4.123 4.122 0.001 RESID 508 (S): C 178.467 178.467 176.132 2.335 RESID 508 (S): CA 59.461 59.461 61.066 -1.605 RESID 508 (S): CB 62.978 62.978 62.765 0.213 RESID 508 (S): H 7.230 7.230 7.496 -0.266 RESID 509 (L): N 127.365 127.365 123.744 3.621 RESID 509 (L): HA 3.216 3.216 3.381 -0.165 RESID 509 (L): C 176.740 176.740 177.494 -0.754 RESID 509 (L): CA 57.351 57.351 57.892 -0.541 RESID 509 (L): CB 39.074 39.074 41.700 -2.626 RESID 509 (L): H 7.114 7.114 7.255 -0.141 RESID 510 (R): N 119.955 119.955 118.152 1.803 RESID 510 (R): HA 3.843 3.843 3.921 -0.078 RESID 510 (R): C 178.472 178.472 178.921 -0.449 RESID 510 (R): CA 61.766 61.766 58.101 3.665 RESID 510 (R): CB 28.992 28.992 28.848 0.144 RESID 510 (R): H 8.100 8.100 8.319 -0.218 RESID 511 (R): N 120.947 120.947 118.611 2.336 RESID 511 (R): HA 4.078 4.078 3.949 0.129 RESID 511 (R): C 178.262 178.262 178.527 -0.265 RESID 511 (R): CA 59.054 59.054 59.012 0.042 RESID 511 (R): CB 29.695 29.695 29.997 -0.302 RESID 511 (R): H 7.802 7.802 7.755 0.047 RESID 512 (H): N 116.820 116.820 118.912 -2.092 RESID 512 (H): HA 4.219 4.219 4.250 -0.031 RESID 512 (H): C 178.069 178.069 177.144 0.925 RESID 512 (H): CA 57.507 57.507 58.762 -1.255 RESID 512 (H): CB 27.390 27.390 29.815 -2.425 RESID 512 (H): H 7.809 7.809 7.900 -0.091 RESID 513 (F): N 118.415 118.415 120.710 -2.295 RESID 513 (F): HA 3.620 3.620 3.913 -0.293 RESID 513 (F): C 176.026 176.026 176.620 -0.594 RESID 513 (F): CA 61.102 61.102 61.536 -0.434 RESID 513 (F): CB 38.996 38.996 38.938 0.058 RESID 513 (F): H 8.898 8.898 8.784 0.114 RESID 514 (N): N 114.080 114.080 118.975 -4.895 RESID 514 (N): HA 4.988 4.988 4.282 0.706 RESID 514 (N): C 176.236 176.236 177.231 -0.995 RESID 514 (N): CA 55.006 55.006 55.854 -0.848 RESID 514 (N): CB 40.129 40.129 38.490 1.639 RESID 514 (N): H 8.678 8.678 7.668 1.010 RESID 515 (I): N 114.035 114.035 118.597 -4.562 RESID 515 (I): HA 2.997 2.997 3.074 -0.077 RESID 515 (I): C 176.292 176.292 176.544 -0.252 RESID 515 (I): CA 63.447 63.447 63.541 -0.094 RESID 515 (I): CB 37.198 37.198 37.388 -0.190 RESID 515 (I): H 7.919 7.919 7.751 0.168 RESID 516 (H): N 113.136 113.136 116.981 -3.845 RESID 516 (H): HA 4.767 4.767 4.489 0.278 RESID 516 (H): C 175.870 175.870 177.289 -1.419 RESID 516 (H): CA 54.542 54.542 57.955 -3.413 RESID 516 (H): CB 27.585 27.585 30.026 -2.441 RESID 516 (H): H 7.170 7.170 7.413 -0.243 RESID 517 (S): N 112.852 112.852 114.414 -1.562 RESID 517 (S): HA 4.359 4.359 4.333 0.026 RESID 517 (S): C 177.067 177.067 175.745 1.322 RESID 517 (S): CA 58.758 58.758 60.732 -1.974 RESID 517 (S): CB 63.447 63.447 63.954 -0.507 RESID 517 (S): H 7.886 7.886 7.757 0.129 RESID 518 (W): N 122.824 122.824 118.943 3.881 RESID 518 (W): HA 4.005 4.005 4.373 -0.368 RESID 518 (W): C 175.133 175.133 175.812 -0.679 RESID 518 (W): CA 57.820 57.820 58.367 -0.547 RESID 518 (W): CB 25.710 25.710 26.951 -1.241 RESID 518 (W): H 9.274 9.274 7.793 1.481 RESID 519 (E): N 119.673 119.673 117.676 1.997 RESID 519 (E): HA 4.042 4.042 4.207 -0.165 RESID 519 (E): C 175.353 175.353 176.627 -1.274 RESID 519 (E): CA 58.758 58.758 58.052 0.706 RESID 519 (E): CB 29.695 29.695 30.547 -0.852 RESID 519 (E): H 7.828 7.828 7.749 0.079 RESID 520 (K): N 118.358 118.358 119.370 -1.012 RESID 520 (K): HA 4.544 4.544 4.420 0.124 RESID 520 (K): C 178.036 178.036 174.935 3.101 RESID 520 (K): CA 53.845 53.845 55.156 -1.311 RESID 520 (K): CB 34.385 34.385 33.767 0.618 RESID 520 (K): H 9.085 9.085 8.109 0.976 RESID 521 (K): N 118.859 118.859 120.759 -1.900 RESID 521 (K): HA 4.658 4.658 4.536 0.122 RESID 521 (K): C 175.168 175.168 175.740 -0.572 RESID 521 (K): CA 54.537 54.537 55.096 -0.559 RESID 521 (K): CB 35.323 35.323 34.187 1.136 RESID 521 (K): H 8.238 8.238 8.183 0.055 RESID 522 (Y): N 117.305 117.305 118.803 -1.498 RESID 522 (Y): HA 5.028 5.028 4.924 0.104 RESID 522 (Y): C 175.016 175.016 173.893 1.123 RESID 522 (Y): CA 54.537 54.537 55.418 -0.881 RESID 522 (Y): CB 37.198 37.198 38.581 -1.383 RESID 522 (Y): H 7.788 7.788 8.893 -1.105 RESID 523 (P): HA 5.026 5.026 4.732 0.294 RESID 523 (P): CA 61.806 61.806 62.468 -0.662 RESID 523 (P): CB 31.839 31.839 31.816 0.023 RESID 524 (C): N 126.569 126.569 126.521 0.048 RESID 524 (C): HA 4.739 4.739 4.768 -0.029 RESID 524 (C): C 176.841 176.841 176.349 0.492 RESID 524 (C): CA 60.290 60.290 59.430 0.860 RESID 524 (C): CB 29.344 29.344 29.080 0.264 RESID 524 (C): H 9.210 9.210 8.619 0.591 RESID 525 (R): N 130.294 130.294 125.579 4.715 RESID 525 (R): HA 4.285 4.285 4.126 0.159 RESID 525 (R): C 176.390 176.390 177.632 -1.242 RESID 525 (R): CA 58.043 58.043 57.193 0.850 RESID 525 (R): CB 27.576 27.576 29.832 -2.256 RESID 525 (R): H 9.724 9.724 9.447 0.277 RESID 526 (Y): N 122.622 122.622 115.855 6.767 RESID 526 (Y): HA 4.517 4.517 4.355 0.162 RESID 526 (Y): C 176.659 176.659 175.955 0.704 RESID 526 (Y): CA 58.054 58.054 58.006 0.048 RESID 526 (Y): CB 37.628 37.628 38.076 -0.448 RESID 526 (Y): H 10.439 10.439 8.262 2.177 RESID 527 (C): N 122.873 122.873 115.524 7.349 RESID 527 (C): HA 5.153 5.153 4.935 0.218 RESID 527 (C): C 175.243 175.243 174.486 0.757 RESID 527 (C): CA 58.148 58.148 56.110 2.038 RESID 527 (C): CB 30.164 30.164 31.309 -1.145 RESID 527 (C): H 8.462 8.462 7.553 0.909 RESID 528 (E): N 115.906 115.906 118.289 -2.383 RESID 528 (E): HA 4.453 4.453 4.259 0.194 RESID 528 (E): C 173.484 173.484 176.508 -3.024 RESID 528 (E): CA 57.390 57.390 56.579 0.811 RESID 528 (E): CB 29.608 29.608 29.014 0.594 RESID 528 (E): H 8.704 8.704 8.638 0.066 RESID 529 (K): N 125.068 125.068 120.951 4.117 RESID 529 (K): HA 4.041 4.041 4.298 -0.257 RESID 529 (K): C 176.881 176.881 174.869 2.012 RESID 529 (K): CA 57.585 57.585 56.173 1.412 RESID 529 (K): CB 33.212 33.212 33.633 -0.421 RESID 529 (K): H 8.696 8.696 7.558 1.138 RESID 530 (V): N 119.525 119.525 120.932 -1.407 RESID 530 (V): HA 4.541 4.541 4.263 0.278 RESID 530 (V): C 175.118 175.118 175.261 -0.143 RESID 530 (V): CA 60.633 60.633 61.497 -0.864 RESID 530 (V): CB 34.150 34.150 34.115 0.035 RESID 530 (V): H 8.054 8.054 8.287 -0.233 RESID 531 (F): N 122.568 122.568 125.663 -3.095 RESID 531 (F): C 174.185 174.185 174.745 -0.560 RESID 531 (F): CA 55.586 55.586 55.283 0.303 RESID 531 (F): CB 41.184 41.184 40.812 0.372 RESID 531 (F): H 8.167 8.167 8.475 -0.308 RESID 532 (P): HA 4.359 4.359 4.145 0.214 RESID 532 (P): CA 62.216 62.216 63.030 -0.814 RESID 532 (P): CB 29.930 29.930 31.907 -1.977 RESID 533 (L): N 122.335 122.335 118.046 4.289 RESID 533 (L): HA 4.086 4.086 4.307 -0.221 RESID 533 (L): C 175.091 175.091 176.389 -1.298 RESID 533 (L): CA 55.006 55.006 53.012 1.994 RESID 533 (L): CB 43.529 43.529 44.372 -0.843 RESID 533 (L): H 6.587 6.587 7.464 -0.877 RESID 534 (A): N 126.722 126.722 126.116 0.606 RESID 534 (A): HA 2.993 2.993 2.875 0.118 RESID 534 (A): C 175.439 175.439 178.318 -2.879 RESID 534 (A): CA 54.537 54.537 54.880 -0.343 RESID 534 (A): CB 18.452 18.452 18.442 0.010 RESID 534 (A): H 7.698 7.698 8.268 -0.570 RESID 535 (E): N 119.354 119.354 117.727 1.627 RESID 535 (E): HA 4.675 4.675 3.996 0.679 RESID 535 (E): C 180.126 180.126 177.838 2.288 RESID 535 (E): CA 58.526 58.526 59.073 -0.547 RESID 535 (E): H 9.535 9.535 8.293 1.242 RESID 536 (Y): N 114.592 114.592 120.140 -5.548 RESID 536 (Y): HA 4.368 4.368 4.153 0.215 RESID 536 (Y): C 178.004 178.004 177.855 0.149 RESID 536 (Y): CA 56.179 56.179 58.070 -1.891 RESID 536 (Y): CB 35.556 35.556 37.205 -1.649 RESID 536 (Y): H 6.552 6.552 7.971 -1.419 RESID 537 (R): N 119.820 119.820 120.256 -0.436 RESID 537 (R): HA 3.209 3.209 3.569 -0.360 RESID 537 (R): C 179.469 179.469 178.090 1.379 RESID 537 (R): CA 59.131 59.131 59.600 -0.469 RESID 537 (R): CB 27.179 27.179 29.702 -2.523 RESID 537 (R): H 7.016 7.016 7.545 -0.529 RESID 538 (T): N 120.080 120.080 117.336 2.744 RESID 538 (T): HA 3.939 3.939 4.017 -0.078 RESID 538 (T): C 177.538 177.538 177.047 0.491 RESID 538 (T): CA 66.026 66.026 67.006 -0.980 RESID 538 (T): CB 66.964 66.964 68.272 -1.308 RESID 538 (T): H 8.410 8.410 8.387 0.023 RESID 539 (K): N 117.252 117.252 119.398 -2.146 RESID 539 (K): HA 4.054 4.054 4.176 -0.122 RESID 539 (K): C 176.139 176.139 178.833 -2.694 RESID 539 (K): CA 57.116 57.116 58.276 -1.160 RESID 539 (K): CB 31.859 31.859 31.756 0.103 RESID 539 (K): H 8.012 8.012 8.372 -0.360 RESID 540 (H): N 118.983 118.983 119.430 -0.447 RESID 540 (H): HA 4.548 4.548 4.315 0.233 RESID 540 (H): C 179.568 179.568 177.263 2.305 RESID 540 (H): CA 58.758 58.758 59.357 -0.599 RESID 540 (H): CB 28.260 28.260 29.787 -1.527 RESID 540 (H): H 7.536 7.536 7.707 -0.171 RESID 541 (E): N 122.073 122.073 119.737 2.336 RESID 541 (E): HA 4.215 4.215 4.232 -0.017 RESID 541 (E): C 177.829 177.829 178.805 -0.976 RESID 541 (E): CA 61.181 61.181 59.117 2.064 RESID 541 (E): CB 29.712 29.712 29.698 0.014 RESID 541 (E): H 9.540 9.540 8.389 1.151 RESID 542 (I): N 121.307 121.307 120.162 1.145 RESID 542 (I): HA 4.335 4.335 3.818 0.517 RESID 542 (I): C 179.666 179.666 177.644 2.022 RESID 542 (I): CA 61.806 61.806 65.092 -3.286 RESID 542 (I): CB 36.729 36.729 38.113 -1.384 RESID 542 (I): H 8.275 8.275 8.591 -0.316 RESID 543 (H): N 118.514 118.514 118.768 -0.254 RESID 543 (H): HA 4.257 4.257 4.324 -0.067 RESID 543 (H): C 178.283 178.283 176.882 1.401 RESID 543 (H): CA 58.758 58.758 58.975 -0.217 RESID 543 (H): CB 26.882 26.882 29.578 -2.696 RESID 543 (H): H 7.744 7.744 7.550 0.194 RESID 544 (H): N 115.805 115.805 117.066 -1.261 RESID 544 (H): HA 4.317 4.317 4.425 -0.108 RESID 544 (H): C 178.058 178.058 176.747 1.311 RESID 544 (H): CA 58.054 58.054 58.564 -0.510 RESID 544 (H): CB 36.882 36.882 30.432 6.450 RESID 544 (H): H 7.537 7.537 7.629 -0.092 RESID 545 (T): N 109.469 109.469 109.908 -0.439 RESID 545 (T): HA 4.184 4.184 4.160 0.024 RESID 545 (T): C 177.277 177.277 176.095 1.182 RESID 545 (T): CA 62.509 62.509 62.598 -0.089 RESID 545 (T): CB 68.839 68.839 69.541 -0.702 RESID 545 (T): H 7.991 7.991 7.912 0.079 RESID 546 (G): N 113.407 113.407 109.751 3.656 RESID 546 (G): C 177.501 177.501 174.053 3.448 RESID 546 (G): CA 44.935 44.935 45.085 -0.150 RESID 546 (G): H 8.530 8.530 8.139 0.391 RESID 547 (E): N 123.901 123.901 120.559 3.342 RESID 547 (E): HA 3.913 3.913 4.033 -0.120 RESID 547 (E): C 173.687 173.687 176.337 -2.650 RESID 547 (E): CA 56.413 56.413 56.602 -0.189 RESID 547 (E): CB 29.123 29.123 30.020 -0.897 RESID 547 (E): H 7.301 7.301 7.505 -0.204 RESID 548 (R): N 128.505 128.505 128.169 0.336 RESID 548 (R): HA 4.444 4.444 4.505 -0.061 RESID 548 (R): C 175.180 175.180 176.496 -1.316 RESID 548 (R): CA 55.059 55.059 55.031 0.028 RESID 548 (R): CB 29.227 29.227 28.340 0.887 RESID 548 (R): H 8.752 8.752 8.465 0.287 RESID 549 (R): N 121.815 121.815 120.270 1.545 RESID 549 (R): HA 4.205 4.205 4.250 -0.045 RESID 549 (R): C 175.850 175.850 176.201 -0.351 RESID 549 (R): CA 57.350 57.350 57.221 0.129 RESID 549 (R): CB 32.980 32.980 30.999 1.981 RESID 549 (R): H 9.440 9.440 7.986 1.454 RESID 550 (Y): N 116.087 116.087 117.642 -1.555 RESID 550 (Y): C 176.129 176.129 174.596 1.533 RESID 550 (Y): CA 58.169 58.169 56.958 1.211 RESID 550 (Y): CB 38.994 38.994 38.358 0.637 RESID 550 (Y): H 8.287 8.287 7.737 0.550 RESID 551 (Q): N 125.096 125.096 124.370 0.726 RESID 551 (Q): HA 5.275 5.275 5.033 0.242 RESID 551 (Q): C 175.080 175.080 174.611 0.469 RESID 551 (Q): CA 53.610 53.610 54.250 -0.640 RESID 551 (Q): CB 31.152 31.152 32.745 -1.593 RESID 551 (Q): H 9.656 9.656 9.300 0.356 RESID 552 (C): N 128.697 128.697 125.240 3.457 RESID 552 (C): HA 4.584 4.584 4.941 -0.357 RESID 552 (C): C 175.231 175.231 175.400 -0.169 RESID 552 (C): CA 59.461 59.461 59.879 -0.418 RESID 552 (C): CB 29.695 29.695 28.574 1.121 RESID 552 (C): H 9.427 9.427 9.220 0.207 RESID 553 (L): N 130.168 130.168 124.753 5.415 RESID 553 (L): HA 4.396 4.396 4.551 -0.155 RESID 553 (L): C 177.402 177.402 177.864 -0.462 RESID 553 (L): CA 55.710 55.710 55.968 -0.258 RESID 553 (L): CB 40.246 40.246 42.418 -2.172 RESID 553 (L): H 8.632 8.632 9.001 -0.369 RESID 554 (A): N 125.048 125.048 123.267 1.781 RESID 554 (A): HA 4.295 4.295 4.112 0.183 RESID 554 (A): C 177.657 177.657 178.139 -0.482 RESID 554 (A): CA 53.610 53.610 54.346 -0.736 RESID 554 (A): CB 16.577 16.577 18.772 -2.195 RESID 554 (A): H 8.847 8.847 8.275 0.572 RESID 555 (C): N 113.388 113.388 112.478 0.910 RESID 555 (C): HA 5.299 5.299 5.003 0.296 RESID 555 (C): C 178.854 178.854 175.889 2.965 RESID 555 (C): CA 57.820 57.820 57.227 0.593 RESID 555 (C): CB 31.665 31.665 29.459 2.206 RESID 555 (C): H 8.146 8.146 7.849 0.297 RESID 556 (G): N 114.264 114.264 110.281 3.983 RESID 556 (G): C 176.084 176.084 174.972 1.112 RESID 556 (G): CA 45.639 45.639 45.582 0.057 RESID 556 (G): H 8.104 8.104 8.365 -0.261 RESID 557 (K): N 123.318 123.318 121.715 1.603 RESID 557 (K): HA 4.110 4.110 4.186 -0.076 RESID 557 (K): C 174.300 174.300 175.898 -1.598 RESID 557 (K): CA 57.585 57.585 56.388 1.198 RESID 557 (K): CB 33.447 33.447 33.286 0.161 RESID 557 (K): H 8.043 8.043 7.404 0.639 RESID 558 (S): N 115.947 115.947 117.536 -1.589 RESID 558 (S): HA 5.661 5.661 4.690 0.971 RESID 558 (S): C 174.321 174.321 173.493 0.828 RESID 558 (S): CA 56.179 56.179 57.581 -1.402 RESID 558 (S): CB 65.088 65.088 64.694 0.394 RESID 558 (S): H 7.864 7.864 8.197 -0.333 RESID 559 (F): N 117.815 117.815 122.433 -4.618 RESID 559 (F): HA 4.781 4.781 4.722 0.059 RESID 559 (F): C 173.632 173.632 175.649 -2.017 RESID 559 (F): CA 56.687 56.687 57.052 -0.365 RESID 559 (F): CB 44.232 44.232 41.937 2.295 RESID 559 (F): H 9.488 9.488 9.142 0.346 RESID 560 (I): N 118.092 118.092 119.143 -1.051 RESID 560 (I): HA 4.470 4.470 4.110 0.360 RESID 560 (I): C 175.986 175.986 174.939 1.047 RESID 560 (I): CA 62.040 62.040 62.510 -0.470 RESID 560 (I): CB 39.308 39.308 38.390 0.918 RESID 560 (I): H 9.306 9.306 8.454 0.852 RESID 561 (N): N 114.751 114.751 114.651 0.100 RESID 561 (N): HA 4.683 4.683 5.028 -0.345 RESID 561 (N): C 175.350 175.350 174.238 1.112 RESID 561 (N): CA 50.797 50.797 51.913 -1.116 RESID 561 (N): CB 39.777 39.777 39.636 0.140 RESID 561 (N): H 7.387 7.387 7.671 -0.284 RESID 562 (Y): N 118.833 118.833 120.995 -2.162 RESID 562 (Y): C 172.730 172.730 176.737 -4.007 RESID 562 (Y): CA 59.907 59.907 61.895 -1.988 RESID 562 (Y): CB 38.480 38.480 38.281 0.199 RESID 562 (Y): H 8.243 8.243 8.558 -0.315 RESID 563 (Q): N 119.525 119.525 118.408 1.117 RESID 563 (Q): HA 3.720 3.720 3.947 -0.227 RESID 563 (Q): C 176.326 176.326 178.296 -1.970 RESID 563 (Q): CA 61.102 61.102 59.655 1.447 RESID 563 (Q): CB 25.450 25.450 27.707 -2.257 RESID 563 (Q): H 8.524 8.524 8.383 0.141 RESID 564 (F): N 118.625 118.625 119.797 -1.172 RESID 564 (F): HA 4.427 4.427 4.197 0.230 RESID 564 (F): C 179.429 179.429 177.674 1.755 RESID 564 (F): CA 59.461 59.461 60.917 -1.456 RESID 564 (F): CB 38.488 38.488 38.739 -0.251 RESID 564 (F): H 8.904 8.904 9.065 -0.161 RESID 565 (M): N 120.996 120.996 120.477 0.519 RESID 565 (M): HA 3.720 3.720 3.016 0.704 RESID 565 (M): C 178.642 178.642 177.593 1.049 RESID 565 (M): CA 58.037 58.037 59.234 -1.197 RESID 565 (M): H 7.153 7.153 7.876 -0.723 RESID 566 (S): N 115.706 115.706 114.410 1.296 RESID 566 (S): HA 3.720 3.720 3.769 -0.049 RESID 566 (S): C 176.710 176.710 176.306 0.404 RESID 566 (S): CA 60.633 60.633 61.297 -0.664 RESID 566 (S): CB 62.040 62.040 62.641 -0.601 RESID 566 (S): H 8.918 8.918 8.141 0.777 RESID 567 (S): N 114.335 114.335 117.314 -2.979 RESID 567 (S): HA 4.212 4.212 4.010 0.202 RESID 567 (S): C 176.849 176.849 176.484 0.365 RESID 567 (S): CA 60.868 60.868 61.379 -0.511 RESID 567 (S): CB 61.806 61.806 63.122 -1.316 RESID 567 (S): H 7.933 7.933 7.665 0.268 RESID 568 (H): N 120.659 120.659 121.565 -0.906 RESID 568 (H): HA 4.327 4.327 4.227 0.100 RESID 568 (H): C 177.652 177.652 177.272 0.380 RESID 568 (H): CA 58.992 58.992 59.499 -0.507 RESID 568 (H): CB 27.234 27.234 29.353 -2.119 RESID 568 (H): H 7.594 7.594 8.044 -0.450 RESID 569 (I): N 120.858 120.858 120.211 0.647 RESID 569 (I): HA 3.562 3.562 3.556 0.006 RESID 569 (I): C 175.925 175.925 178.407 -2.482 RESID 569 (I): CA 66.729 66.729 65.400 1.329 RESID 569 (I): CB 37.198 37.198 37.872 -0.674 RESID 569 (I): H 8.640 8.640 8.274 0.366 RESID 570 (K): N 118.876 118.876 119.546 -0.670 RESID 570 (K): HA 4.329 4.329 4.161 0.168 RESID 570 (K): C 178.927 178.927 179.203 -0.276 RESID 570 (K): CA 59.461 59.461 59.432 0.029 RESID 570 (K): CB 32.743 32.743 32.353 0.390 RESID 570 (K): H 8.463 8.463 8.236 0.227 RESID 571 (S): N 112.612 112.612 113.673 -1.061 RESID 571 (S): HA 4.323 4.323 4.208 0.115 RESID 571 (S): C 179.258 179.258 176.160 3.098 RESID 571 (S): CA 59.930 59.930 60.766 -0.836 RESID 571 (S): CB 62.978 62.978 63.106 -0.128 RESID 571 (S): H 7.997 7.997 7.940 0.057 RESID 572 (V): N 120.208 120.208 120.236 -0.028 RESID 572 (V): HA 3.789 3.789 3.724 0.065 RESID 572 (V): C 176.245 176.245 176.941 -0.696 RESID 572 (V): CA 63.916 63.916 64.566 -0.650 RESID 572 (V): CB 31.337 31.337 32.474 -1.137 RESID 572 (V): H 8.615 8.615 8.075 0.540 RESID 573 (H): N 113.735 113.735 115.647 -1.912 RESID 573 (H): HA 5.102 5.102 4.712 0.390 RESID 573 (H): C 177.042 177.042 175.302 1.740 RESID 573 (H): CA 53.376 53.376 55.170 -1.794 RESID 573 (H): CB 28.210 28.210 30.408 -2.198 RESID 573 (H): H 7.067 7.067 7.384 -0.317 RESID 574 (S): N 112.537 112.537 114.387 -1.850 RESID 574 (S): HA 4.421 4.421 4.285 0.136 RESID 574 (S): C 174.525 174.525 173.835 0.690 RESID 574 (S): CA 58.054 58.054 59.284 -1.230 RESID 574 (S): CB 61.102 61.102 62.042 -0.940 RESID 574 (S): H 7.325 7.325 7.985 -0.660 RESID 575 (Q): N 117.032 117.032 117.857 -0.825 RESID 575 (Q): HA 4.659 4.659 4.552 0.107 RESID 575 (Q): C 173.993 173.993 173.571 0.422 RESID 575 (Q): CA 53.376 53.376 54.268 -0.892 RESID 575 (Q): CB 32.743 32.743 32.783 -0.040 RESID 575 (Q): H 7.480 7.480 7.331 0.149 RESID 576 (D): N 118.953 118.953 121.091 -2.138 RESID 576 (D): HA 4.992 4.992 5.052 -0.060 RESID 576 (D): C 173.387 173.387 176.081 -2.694 RESID 576 (D): CA 50.094 50.094 50.192 -0.098 RESID 576 (D): CB 41.301 41.301 42.117 -0.816 RESID 576 (D): H 8.173 8.173 8.749 -0.576 RESID 577 (P): HA 4.629 4.629 4.366 0.263 RESID 577 (P): CA 63.212 63.212 64.858 -1.645 RESID 577 (P): CB 31.806 31.806 31.974 -0.168 RESID 578 (S): N 114.986 114.986 112.107 2.879 RESID 578 (S): HA 4.820 4.820 4.498 0.322 RESID 578 (S): C 176.301 176.301 175.192 1.109 RESID 578 (S): CA 58.054 58.054 57.923 0.131 RESID 578 (S): CB 63.447 63.447 62.799 0.648 RESID 578 (S): H 8.387 8.387 8.558 -0.171 RESID 579 (G): N 111.279 111.279 111.194 0.085 RESID 579 (G): C 175.262 175.262 174.035 1.227 RESID 579 (G): CA 44.935 44.935 44.522 0.413 RESID 579 (G): H 8.554 8.554 7.892 0.662 RESID 580 (D): N 121.402 121.402 119.320 2.082 RESID 580 (D): HA 4.700 4.700 4.768 -0.068 RESID 580 (D): C 174.329 174.329 175.946 -1.617 RESID 580 (D): CA 53.845 53.845 54.684 -0.839 RESID 580 (D): CB 40.012 40.012 39.758 0.255 RESID 580 (D): H 8.386 8.386 8.561 -0.175 RESID 581 (S): N 115.668 115.668 113.818 1.850 RESID 581 (S): HA 4.421 4.421 4.472 -0.051 RESID 581 (S): C 176.108 176.108 174.263 1.845 RESID 581 (S): CA 58.054 58.054 57.491 0.563 RESID 581 (S): CB 63.212 63.212 64.241 -1.029 RESID 581 (S): H 8.015 8.015 8.065 -0.050 RESID 582 (K): N 120.544 120.544 121.344 -0.800 RESID 582 (K): HA 4.329 4.329 3.934 0.395 RESID 582 (K): C 174.302 174.302 176.217 -1.915 RESID 582 (K): CA 55.944 55.944 56.545 -0.601 RESID 582 (K): CB 30.868 30.868 30.619 0.249 RESID 582 (K): H 8.453 8.453 8.357 0.096 RESID 583 (L): N 119.514 119.514 120.302 -0.788 RESID 583 (L): HA 4.458 4.458 4.440 0.018 RESID 583 (L): C 176.924 176.924 175.969 0.955 RESID 583 (L): CA 54.303 54.303 54.665 -0.362 RESID 583 (L): CB 43.060 43.060 41.883 1.177 RESID 583 (L): H 8.391 8.391 8.318 0.073 RESID 584 (Y): N 115.291 115.291 114.017 1.274 RESID 584 (Y): HA 5.714 5.714 5.578 0.136 RESID 584 (Y): C 175.675 175.675 173.655 2.020 RESID 584 (Y): CA 54.303 54.303 54.812 -0.509 RESID 584 (Y): CB 42.420 42.420 42.171 0.249 RESID 584 (Y): H 7.625 7.625 7.050 0.575 RESID 585 (R): N 120.321 120.321 121.784 -1.463 RESID 585 (R): HA 4.407 4.407 4.820 -0.413 RESID 585 (R): C 172.342 172.342 174.359 -2.017 RESID 585 (R): CA 53.376 53.376 54.205 -0.829 RESID 585 (R): CB 33.916 33.916 34.690 -0.774 RESID 585 (R): H 9.141 9.141 9.094 0.047 RESID 586 (L): N 129.013 129.013 128.161 0.852 RESID 586 (L): HA 4.768 4.768 5.037 -0.269 RESID 586 (L): C 173.449 173.449 175.143 -1.694 RESID 586 (L): CA 52.438 52.438 53.650 -1.212 RESID 586 (L): CB 41.653 41.653 44.009 -2.356 RESID 586 (L): H 8.581 8.581 8.488 0.093 RESID 587 (H): N 127.447 127.447 125.761 1.686 RESID 587 (H): HA 4.650 4.650 5.031 -0.381 RESID 587 (H): C 175.512 175.512 173.218 2.294 RESID 587 (H): CA 55.544 55.544 54.540 1.004 RESID 587 (H): CB 29.930 29.930 31.201 -1.272 RESID 587 (H): H 9.132 9.132 9.216 -0.084 RESID 588 (P): HA 4.441 4.441 4.633 -0.192 RESID 588 (P): CA 62.509 62.509 63.296 -0.787 RESID 588 (P): CB 31.688 31.688 32.451 -0.763 RESID 589 (C): N 124.057 124.057 121.499 2.558 RESID 589 (C): HA 4.275 4.275 4.302 -0.027 RESID 589 (C): C 174.401 174.401 174.934 -0.533 RESID 589 (C): CA 58.289 58.289 58.749 -0.460 RESID 589 (C): CB 26.413 26.413 28.518 -2.106 RESID 589 (C): H 9.475 9.475 8.615 0.860 RESID 590 (R): N 130.942 130.942 127.026 3.916 RESID 590 (R): HA 4.689 4.689 4.554 0.135 RESID 590 (R): C 175.091 175.091 176.917 -1.826 RESID 590 (R): CA 55.241 55.241 56.780 -1.539 RESID 590 (R): CB 30.633 30.633 31.070 -0.437 RESID 590 (R): H 7.227 7.227 9.129 -1.902 RESID 591 (S): N 117.243 117.243 115.271 1.972 RESID 591 (S): HA 4.342 4.342 4.331 0.011 RESID 591 (S): C 178.367 178.367 173.839 4.528 RESID 591 (S): CA 59.695 59.695 61.775 -2.080 RESID 591 (S): CB 61.923 61.923 63.809 -1.886 RESID 591 (S): H 9.571 9.571 8.809 0.762 RESID 592 (L): N 121.308 121.308 115.708 5.600 RESID 592 (L): HA 4.778 4.778 4.802 -0.024 RESID 592 (L): C 173.260 173.260 175.370 -2.110 RESID 592 (L): CA 52.846 52.846 53.334 -0.488 RESID 592 (L): CB 45.404 45.404 43.636 1.768 RESID 592 (L): H 7.369 7.369 7.351 0.018 RESID 593 (Q): N 122.109 122.109 119.966 2.143 RESID 593 (Q): HA 4.564 4.564 4.462 0.102 RESID 593 (Q): C 175.827 175.827 175.324 0.503 RESID 593 (Q): CA 54.303 54.303 55.807 -1.504 RESID 593 (Q): CB 26.882 26.882 28.015 -1.133 RESID 593 (Q): H 8.599 8.599 8.376 0.223 RESID 594 (I): N 118.085 118.085 119.896 -1.811 RESID 594 (I): HA 4.755 4.755 4.597 0.158 RESID 594 (I): C 175.093 175.093 175.215 -0.122 RESID 594 (I): CA 58.831 58.831 58.956 -0.125 RESID 594 (I): CB 42.591 42.591 40.341 2.250 RESID 594 (I): H 7.635 7.635 8.158 -0.523 RESID 595 (R): N 123.800 123.800 122.697 1.103 RESID 595 (R): HA 4.038 4.038 4.308 -0.270 RESID 595 (R): C 175.440 175.440 175.525 -0.085 RESID 595 (R): CA 56.386 56.386 56.198 0.188 RESID 595 (R): CB 30.516 30.516 30.902 -0.386 RESID 595 (R): H 9.075 9.075 8.367 0.708 RESID 596 (Q): N 124.290 124.290 117.585 6.705 RESID 596 (Q): HA 4.420 4.420 4.375 0.045 RESID 596 (Q): C 174.630 174.630 174.412 0.218 RESID 596 (Q): CA 52.907 52.907 54.623 -1.716 RESID 596 (Q): CB 30.164 30.164 31.967 -1.803 RESID 596 (Q): H 8.495 8.495 8.269 0.226 RESID 597 (Y): N 121.829 121.829 118.018 3.811 RESID 597 (Y): HA 4.767 4.767 4.422 0.345 RESID 597 (Y): C 175.453 175.453 176.294 -0.841 RESID 597 (Y): CA 57.467 57.467 56.538 0.929 RESID 597 (Y): CB 38.839 38.839 39.008 -0.169 RESID 597 (Y): H 7.966 7.966 8.478 -0.512 RESID 598 (A): N 129.272 129.272 126.510 2.762 RESID 598 (A): HA 4.191 4.191 4.059 0.133 RESID 598 (A): C 177.425 177.425 177.180 0.245 RESID 598 (A): CA 54.040 54.040 53.829 0.211 RESID 598 (A): CB 17.749 17.749 17.951 -0.202 RESID 598 (A): H 9.540 9.540 8.727 0.813 RESID 599 (Y): N 115.845 115.845 111.896 3.949 RESID 599 (Y): HA 4.560 4.560 4.447 0.113 RESID 599 (Y): C 173.276 173.276 176.509 -3.233 RESID 599 (Y): CA 58.172 58.172 57.820 0.352 RESID 599 (Y): CB 36.432 36.432 37.455 -1.023 RESID 599 (Y): H 8.496 8.496 7.698 0.798 RESID 600 (L): N 120.764 120.764 120.093 0.671 RESID 600 (L): HA 4.260 4.260 4.459 -0.199 RESID 600 (L): C 176.164 176.164 178.143 -1.979 RESID 600 (L): CA 54.303 54.303 55.412 -1.109 RESID 600 (L): CB 41.419 41.419 40.711 0.709 RESID 600 (L): H 7.299 7.299 7.906 -0.607 RESID 601 (S): N 114.419 114.419 113.456 0.963 RESID 601 (S): HA 4.418 4.418 4.355 0.063 RESID 601 (S): C 177.754 177.754 174.069 3.685 RESID 601 (S): CA 58.054 58.054 59.787 -1.733 RESID 601 (S): CB 63.212 63.212 63.652 -0.440 RESID 601 (S): H 7.896 7.896 7.579 0.317 RESID 602 (D): N 122.293 122.293 119.589 2.704 RESID 602 (D): HA 4.651 4.651 4.787 -0.136 RESID 602 (D): C 174.087 174.087 174.526 -0.439 RESID 602 (D): CA 53.845 53.845 52.748 1.097 RESID 602 (D): CB 40.481 40.481 42.940 -2.459 RESID 602 (D): H 8.257 8.257 7.333 0.924 RESID 603 (R): N 121.398 121.398 121.573 -0.175 RESID 603 (R): HA 4.454 4.454 4.154 0.300 RESID 603 (R): C 176.111 176.111 175.465 0.646 RESID 603 (R): CA 55.241 55.241 57.532 -2.291 RESID 603 (R): CB 30.164 30.164 30.019 0.145 RESID 603 (R): H 8.234 8.234 8.456 -0.222 N HA C CA CB H RESID 474 (K): 0.413 0.163 -0.908 -0.515 -0.764 0.232 RESID 475 (R): 0.154 -0.297 1.779 -0.003 -1.565 0.088 RESID 476 (M): -0.224 -0.214 1.320 -0.890 -1.858 0.069 RESID 477 (K): -1.031 -0.382 1.579 -0.587 -0.088 -0.181 RESID 478 (V): 5.414 -0.335 1.032 0.815 -0.815 0.775 RESID 479 (K): 4.310 0.140 0.079 -0.696 -1.128 0.304 RESID 480 (H): 2.144 -0.002 0.889 -0.844 -2.440 0.321 RESID 481 (D): ----- -0.129 -1.219 -0.517 0.016 ----- RESID 482 (D): -1.106 0.151 0.048 0.310 -1.344 0.215 RESID 483 (H): -0.103 0.564 2.593 -0.399 0.679 0.397 RESID 484 (Y): 1.781 0.042 6.355 -1.186 -0.575 -0.322 RESID 485 (E): -0.301 -0.026 -1.609 -0.671 -0.409 0.177 RESID 486 (L): -0.732 -0.069 0.795 -0.791 0.527 0.008 RESID 487 (I): -2.358 0.500 -1.039 -1.597 -0.796 0.075 RESID 488 (V): 1.460 0.152 1.445 0.072 -1.114 0.856 RESID 489 (D): 1.615 0.048 -0.986 -0.174 -1.373 0.055 RESID 490 (G): 0.049 ----- 2.085 -0.629 ----- -0.137 RESID 491 (R): 2.433 -0.057 -1.789 -0.621 -0.156 0.118 RESID 492 (V): -0.265 0.325 -1.729 -0.066 0.665 -0.421 RESID 493 (Y): -1.815 -0.004 -0.881 2.321 0.193 0.262 RESID 494 (Y): 0.899 -0.428 -1.630 0.112 -0.555 0.076 RESID 495 (I): 1.764 -0.151 -0.655 -1.453 -3.897 -0.010 RESID 496 (C): 0.027 -0.053 -0.846 1.719 1.114 0.456 RESID 497 (I): 3.242 -0.062 1.031 -1.091 1.699 -0.118 RESID 498 (V): 2.044 0.186 -1.265 -0.899 0.983 0.689 RESID 499 (C): 5.598 0.314 2.158 0.487 2.064 0.297 RESID 500 (K): -0.997 0.219 0.358 0.337 -1.418 -0.055 RESID 501 (R): 1.508 -0.077 0.038 2.365 -1.496 0.293 RESID 502 (S): -4.917 0.323 1.126 -1.840 0.938 -0.649 RESID 503 (Y): -2.811 0.368 -2.097 -0.101 0.550 0.160 RESID 504 (V): -1.248 0.285 0.566 -1.574 0.457 1.334 RESID 505 (C): -3.092 0.228 1.456 -1.318 7.232 -0.285 RESID 506 (L): 4.848 -0.298 -3.299 -1.438 -1.817 -0.158 RESID 507 (T): -1.889 -0.061 1.833 -2.031 -1.465 -0.105 RESID 508 (S): 0.484 0.001 2.335 -1.605 0.213 -0.266 RESID 509 (L): 3.621 -0.165 -0.754 -0.541 -2.626 -0.141 RESID 510 (R): 1.803 -0.078 -0.449 3.665 0.144 -0.218 RESID 511 (R): 2.336 0.129 -0.265 0.042 -0.302 0.047 RESID 512 (H): -2.092 -0.031 0.925 -1.255 -2.425 -0.091 RESID 513 (F): -2.295 -0.293 -0.594 -0.434 0.058 0.114 RESID 514 (N): -4.895 0.706 -0.995 -0.848 1.639 1.010 RESID 515 (I): -4.562 -0.077 -0.252 -0.094 -0.190 0.168 RESID 516 (H): -3.845 0.278 -1.419 -3.413 -2.441 -0.243 RESID 517 (S): -1.562 0.026 1.322 -1.974 -0.507 0.129 RESID 518 (W): 3.881 -0.368 -0.679 -0.547 -1.241 1.481 RESID 519 (E): 1.997 -0.165 -1.274 0.706 -0.852 0.079 RESID 520 (K): -1.012 0.124 3.101 -1.311 0.618 0.976 RESID 521 (K): -1.900 0.122 -0.572 -0.559 1.136 0.055 RESID 522 (Y): -1.498 0.104 1.123 -0.881 -1.383 -1.105 RESID 523 (P): ----- 0.294 ----- -0.662 0.023 ----- RESID 524 (C): 0.048 -0.029 0.492 0.860 0.264 0.591 RESID 525 (R): 4.715 0.159 -1.242 0.850 -2.256 0.277 RESID 526 (Y): 6.767 0.162 0.704 0.048 -0.448 2.177 RESID 527 (C): 7.349 0.218 0.757 2.038 -1.145 0.909 RESID 528 (E): -2.383 0.194 -3.024 0.811 0.594 0.066 RESID 529 (K): 4.117 -0.257 2.012 1.412 -0.421 1.138 RESID 530 (V): -1.407 0.278 -0.143 -0.864 0.035 -0.233 RESID 531 (F): -3.095 ----- -0.560 0.303 0.372 -0.308 RESID 532 (P): ----- 0.214 ----- -0.814 -1.977 ----- RESID 533 (L): 4.289 -0.221 -1.298 1.994 -0.843 -0.877 RESID 534 (A): 0.606 0.118 -2.879 -0.343 0.010 -0.570 RESID 535 (E): 1.627 0.679 2.288 -0.547 ----- 1.242 RESID 536 (Y): -5.548 0.215 0.149 -1.891 -1.649 -1.419 RESID 537 (R): -0.436 -0.360 1.379 -0.469 -2.523 -0.529 RESID 538 (T): 2.744 -0.078 0.491 -0.980 -1.308 0.023 RESID 539 (K): -2.146 -0.122 -2.694 -1.160 0.103 -0.360 RESID 540 (H): -0.447 0.233 2.305 -0.599 -1.527 -0.171 RESID 541 (E): 2.336 -0.017 -0.976 2.064 0.014 1.151 RESID 542 (I): 1.145 0.517 2.022 -3.286 -1.384 -0.316 RESID 543 (H): -0.254 -0.067 1.401 -0.217 -2.696 0.194 RESID 544 (H): -1.261 -0.108 1.311 -0.510 6.450 -0.092 RESID 545 (T): -0.439 0.024 1.182 -0.089 -0.702 0.079 RESID 546 (G): 3.656 ----- 3.448 -0.150 ----- 0.391 RESID 547 (E): 3.342 -0.120 -2.650 -0.189 -0.897 -0.204 RESID 548 (R): 0.336 -0.061 -1.316 0.028 0.887 0.287 RESID 549 (R): 1.545 -0.045 -0.351 0.129 1.981 1.454 RESID 550 (Y): -1.555 ----- 1.533 1.211 0.637 0.550 RESID 551 (Q): 0.726 0.242 0.469 -0.640 -1.593 0.356 RESID 552 (C): 3.457 -0.357 -0.169 -0.418 1.121 0.207 RESID 553 (L): 5.415 -0.155 -0.462 -0.258 -2.172 -0.369 RESID 554 (A): 1.781 0.183 -0.482 -0.736 -2.195 0.572 RESID 555 (C): 0.910 0.296 2.965 0.593 2.206 0.297 RESID 556 (G): 3.983 ----- 1.112 0.057 ----- -0.261 RESID 557 (K): 1.603 -0.076 -1.598 1.198 0.161 0.639 RESID 558 (S): -1.589 0.971 0.828 -1.402 0.394 -0.333 RESID 559 (F): -4.618 0.059 -2.017 -0.365 2.295 0.346 RESID 560 (I): -1.051 0.360 1.047 -0.470 0.918 0.852 RESID 561 (N): 0.100 -0.345 1.112 -1.116 0.140 -0.284 RESID 562 (Y): -2.162 ----- -4.007 -1.988 0.199 -0.315 RESID 563 (Q): 1.117 -0.227 -1.970 1.447 -2.257 0.141 RESID 564 (F): -1.172 0.230 1.755 -1.456 -0.251 -0.161 RESID 565 (M): 0.519 0.704 1.049 -1.197 ----- -0.723 RESID 566 (S): 1.296 -0.049 0.404 -0.664 -0.601 0.777 RESID 567 (S): -2.979 0.202 0.365 -0.511 -1.316 0.268 RESID 568 (H): -0.906 0.100 0.380 -0.507 -2.119 -0.450 RESID 569 (I): 0.647 0.006 -2.482 1.329 -0.674 0.366 RESID 570 (K): -0.670 0.168 -0.276 0.029 0.390 0.227 RESID 571 (S): -1.061 0.115 3.098 -0.836 -0.128 0.057 RESID 572 (V): -0.028 0.065 -0.696 -0.650 -1.137 0.540 RESID 573 (H): -1.912 0.390 1.740 -1.794 -2.198 -0.317 RESID 574 (S): -1.850 0.136 0.690 -1.230 -0.940 -0.660 RESID 575 (Q): -0.825 0.107 0.422 -0.892 -0.040 0.149 RESID 576 (D): -2.138 -0.060 -2.694 -0.098 -0.816 -0.576 RESID 577 (P): ----- 0.263 ----- -1.645 -0.168 ----- RESID 578 (S): 2.879 0.322 1.109 0.131 0.648 -0.171 RESID 579 (G): 0.085 ----- 1.227 0.413 ----- 0.662 RESID 580 (D): 2.082 -0.068 -1.617 -0.839 0.255 -0.175 RESID 581 (S): 1.850 -0.051 1.845 0.563 -1.029 -0.050 RESID 582 (K): -0.800 0.395 -1.915 -0.601 0.249 0.096 RESID 583 (L): -0.788 0.018 0.955 -0.362 1.177 0.073 RESID 584 (Y): 1.274 0.136 2.020 -0.509 0.249 0.575 RESID 585 (R): -1.463 -0.413 -2.017 -0.829 -0.774 0.047 RESID 586 (L): 0.852 -0.269 -1.694 -1.212 -2.356 0.093 RESID 587 (H): 1.686 -0.381 2.294 1.004 -1.272 -0.084 RESID 588 (P): ----- -0.192 ----- -0.787 -0.763 ----- RESID 589 (C): 2.558 -0.027 -0.533 -0.460 -2.106 0.860 RESID 590 (R): 3.916 0.135 -1.826 -1.539 -0.437 -1.902 RESID 591 (S): 1.972 0.011 4.528 -2.080 -1.886 0.762 RESID 592 (L): 5.600 -0.024 -2.110 -0.488 1.768 0.018 RESID 593 (Q): 2.143 0.102 0.503 -1.504 -1.133 0.223 RESID 594 (I): -1.811 0.158 -0.122 -0.125 2.250 -0.523 RESID 595 (R): 1.103 -0.270 -0.085 0.188 -0.386 0.708 RESID 596 (Q): 6.705 0.045 0.218 -1.716 -1.803 0.226 RESID 597 (Y): 3.811 0.345 -0.841 0.929 -0.169 -0.512 RESID 598 (A): 2.762 0.133 0.245 0.211 -0.202 0.813 RESID 599 (Y): 3.949 0.113 -3.233 0.352 -1.023 0.798 RESID 600 (L): 0.671 -0.199 -1.979 -1.109 0.709 -0.607 RESID 601 (S): 0.963 0.063 3.685 -1.733 -0.440 0.317 RESID 602 (D): 2.704 -0.136 -0.439 1.097 -2.459 0.924 RESID 603 (R): -0.175 0.300 0.646 -2.291 0.145 -0.222 DATA CS_STAT_INFO N RMS: 2.661 ppm Count: 125 Average Difference: -0.608 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 132 Average Difference: -0.069 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.728 ppm Count: 126 Average Difference: -0.127 +/- 1.730 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 131 Average Difference: 0.396 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.564 ppm Count: 125 Average Difference: 0.377 +/- 1.524 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 125 Average Difference: -0.132 +/- 0.571 ppm