For BMRB entry 18467: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.861 175.861 174.760 1.101 RESID 502 (M): CA 55.905 55.905 55.754 0.151 RESID 502 (M): CB 34.158 34.158 31.820 2.338 RESID 503 (G): N 111.094 111.094 112.567 -1.473 RESID 503 (G): C 173.998 173.998 172.587 1.411 RESID 503 (G): CA 44.482 44.482 45.069 -0.587 RESID 503 (G): H 8.376 8.376 7.725 0.651 RESID 504 (T): N 111.539 111.539 113.242 -1.703 RESID 504 (T): HA 4.440 4.440 4.749 -0.309 RESID 504 (T): C 176.360 176.360 176.606 -0.246 RESID 504 (T): CA 61.986 61.986 59.944 2.042 RESID 504 (T): CB 73.034 73.034 71.359 1.675 RESID 504 (T): H 9.233 9.233 7.967 1.266 RESID 505 (V): N 118.212 118.212 117.620 0.592 RESID 505 (V): HA 3.250 3.250 3.694 -0.444 RESID 505 (V): C 177.264 177.264 177.665 -0.401 RESID 505 (V): CA 67.200 67.200 65.764 1.436 RESID 505 (V): CB 31.657 31.657 31.207 0.450 RESID 505 (V): H 9.918 9.918 9.109 0.809 RESID 506 (M): N 114.107 114.107 117.696 -3.589 RESID 506 (M): HA 4.361 4.361 4.172 0.189 RESID 506 (M): C 178.097 178.097 178.242 -0.145 RESID 506 (M): CA 56.075 56.075 57.497 -1.422 RESID 506 (M): CB 30.910 30.910 31.165 -0.255 RESID 506 (M): H 6.975 6.975 7.587 -0.612 RESID 507 (D): N 120.374 120.374 120.058 0.316 RESID 507 (D): HA 4.255 4.255 4.481 -0.226 RESID 507 (D): C 179.824 179.824 179.237 0.587 RESID 507 (D): CA 58.088 58.088 57.413 0.675 RESID 507 (D): CB 40.526 40.526 41.228 -0.702 RESID 507 (D): H 7.430 7.430 7.583 -0.153 RESID 508 (V): N 121.326 121.326 120.569 0.757 RESID 508 (V): HA 3.567 3.567 3.802 -0.235 RESID 508 (V): C 179.115 179.115 177.089 2.026 RESID 508 (V): CA 66.131 66.131 65.350 0.781 RESID 508 (V): CB 31.666 31.666 32.020 -0.353 RESID 508 (V): H 8.174 8.174 8.236 -0.062 RESID 509 (L): N 117.258 117.258 117.300 -0.042 RESID 509 (L): HA 4.039 4.039 4.392 -0.353 RESID 509 (L): C 179.091 179.091 179.139 -0.048 RESID 509 (L): CA 57.372 57.372 56.929 0.443 RESID 509 (L): CB 41.839 41.839 41.499 0.340 RESID 509 (L): H 7.896 7.896 7.240 0.656 RESID 510 (K): N 114.824 114.824 119.835 -5.011 RESID 510 (K): HA 3.959 3.959 4.124 -0.165 RESID 510 (K): C 178.021 178.021 177.919 0.102 RESID 510 (K): CA 59.047 59.047 58.671 0.376 RESID 510 (K): CB 32.771 32.771 32.420 0.351 RESID 510 (K): H 8.377 8.377 7.882 0.495 RESID 511 (G): N 104.574 104.574 106.369 -1.795 RESID 511 (G): C 172.564 172.564 173.436 -0.872 RESID 511 (G): CA 45.442 45.442 44.520 0.922 RESID 511 (G): H 7.590 7.590 7.775 -0.185 RESID 512 (D): N 120.194 120.194 120.207 -0.013 RESID 512 (D): HA 4.992 4.992 4.886 0.106 RESID 512 (D): CA 52.469 52.469 52.843 -0.374 RESID 512 (D): CB 43.985 43.985 43.765 0.220 RESID 512 (D): H 7.074 7.074 7.589 -0.515 RESID 513 (N): HA 4.447 4.447 4.739 -0.292 RESID 513 (N): C 176.709 176.709 177.221 -0.512 RESID 513 (N): CA 55.819 55.819 55.781 0.038 RESID 513 (N): CB 38.100 38.100 38.995 -0.895 RESID 514 (R): N 118.980 118.980 118.418 0.562 RESID 514 (R): HA 4.139 4.139 4.258 -0.119 RESID 514 (R): C 176.109 176.109 175.893 0.216 RESID 514 (R): CA 58.061 58.061 57.722 0.339 RESID 514 (R): CB 30.691 30.691 30.334 0.357 RESID 514 (R): H 8.573 8.573 8.612 -0.039 RESID 515 (F): N 113.150 113.150 115.855 -2.705 RESID 515 (F): HA 5.793 5.793 5.037 0.756 RESID 515 (F): C 176.420 176.420 176.345 0.075 RESID 515 (F): CA 55.966 55.966 55.544 0.422 RESID 515 (F): CB 38.644 38.644 38.632 0.012 RESID 515 (F): H 7.592 7.592 7.491 0.101 RESID 516 (S): N 116.649 116.649 117.446 -0.797 RESID 516 (S): HA 4.062 4.062 4.253 -0.191 RESID 516 (S): C 178.631 178.631 176.330 2.301 RESID 516 (S): CA 62.695 62.695 62.526 0.169 RESID 516 (S): CB 62.147 62.147 63.129 -0.982 RESID 516 (S): H 7.527 7.527 7.432 0.095 RESID 517 (M): N 124.591 124.591 119.857 4.734 RESID 517 (M): HA 4.122 4.122 4.389 -0.267 RESID 517 (M): C 177.503 177.503 177.444 0.059 RESID 517 (M): CA 59.707 59.707 58.137 1.570 RESID 517 (M): CB 32.304 32.304 32.333 -0.029 RESID 517 (M): H 9.271 9.271 8.469 0.802 RESID 518 (L): N 123.039 123.039 120.791 2.248 RESID 518 (L): HA 3.893 3.893 4.074 -0.181 RESID 518 (L): C 178.414 178.414 178.048 0.366 RESID 518 (L): CA 58.118 58.118 58.128 -0.010 RESID 518 (L): CB 41.221 41.221 41.619 -0.398 RESID 518 (L): H 8.587 8.587 7.931 0.656 RESID 519 (V): N 118.518 118.518 118.844 -0.326 RESID 519 (V): HA 3.322 3.322 3.561 -0.239 RESID 519 (V): C 178.032 178.032 178.171 -0.139 RESID 519 (V): CA 67.874 67.874 66.435 1.439 RESID 519 (V): CB 31.600 31.600 30.267 1.333 RESID 519 (V): H 9.070 9.070 8.080 0.990 RESID 520 (A): N 122.534 122.534 121.318 1.216 RESID 520 (A): HA 4.165 4.165 3.993 0.172 RESID 520 (A): C 180.604 180.604 179.087 1.517 RESID 520 (A): CA 55.125 55.125 55.339 -0.214 RESID 520 (A): CB 17.702 17.702 17.946 -0.244 RESID 520 (A): H 7.594 7.594 7.673 -0.079 RESID 521 (A): N 123.185 123.185 122.216 0.969 RESID 521 (A): HA 3.945 3.945 3.932 0.013 RESID 521 (A): C 178.468 178.468 179.602 -1.134 RESID 521 (A): CA 54.905 54.905 54.570 0.335 RESID 521 (A): CB 17.956 17.956 18.246 -0.290 RESID 521 (A): H 8.549 8.549 7.264 1.285 RESID 522 (I): N 120.269 120.269 118.892 1.377 RESID 522 (I): HA 3.275 3.275 3.466 -0.191 RESID 522 (I): C 178.024 178.024 178.101 -0.077 RESID 522 (I): CA 66.015 66.015 65.191 0.824 RESID 522 (I): CB 38.407 38.407 37.610 0.797 RESID 522 (I): H 8.963 8.963 8.273 0.690 RESID 523 (Q): N 118.677 118.677 120.370 -1.693 RESID 523 (Q): HA 4.169 4.169 3.991 0.178 RESID 523 (Q): C 180.200 180.200 178.157 2.043 RESID 523 (Q): CA 58.567 58.567 58.430 0.137 RESID 523 (Q): CB 27.611 27.611 28.383 -0.772 RESID 523 (Q): H 7.976 7.976 8.458 -0.482 RESID 524 (S): N 117.810 117.810 115.095 2.715 RESID 524 (S): C 175.679 175.679 175.702 -0.023 RESID 524 (S): CA 62.046 62.046 61.026 1.020 RESID 524 (S): CB 63.015 63.015 63.022 -0.007 RESID 524 (S): H 8.311 8.311 7.903 0.408 RESID 525 (A): N 119.017 119.017 120.788 -1.771 RESID 525 (A): HA 4.307 4.307 4.421 -0.114 RESID 525 (A): C 176.838 176.838 178.278 -1.440 RESID 525 (A): CA 52.205 52.205 52.492 -0.287 RESID 525 (A): CB 19.912 19.912 19.052 0.860 RESID 525 (A): H 8.322 8.322 7.509 0.813 RESID 526 (G): N 105.650 105.650 106.733 -1.083 RESID 526 (G): C 176.606 176.606 175.412 1.194 RESID 526 (G): CA 46.361 46.361 45.790 0.571 RESID 526 (G): H 7.749 7.749 7.778 -0.029 RESID 527 (L): N 118.441 118.441 113.891 4.550 RESID 527 (L): HA 4.452 4.452 4.755 -0.303 RESID 527 (L): C 175.786 175.786 178.055 -2.269 RESID 527 (L): CA 54.774 54.774 53.599 1.175 RESID 527 (L): CB 45.162 45.162 40.330 4.832 RESID 527 (L): H 8.100 8.100 7.287 0.813 RESID 528 (T): N 117.975 117.975 118.000 -0.025 RESID 528 (T): HA 3.539 3.539 3.788 -0.249 RESID 528 (T): C 175.468 175.468 176.107 -0.639 RESID 528 (T): CA 66.819 66.819 66.848 -0.029 RESID 528 (T): CB 68.696 68.696 68.468 0.228 RESID 528 (T): H 7.584 7.584 7.972 -0.388 RESID 529 (E): N 117.727 117.727 119.800 -2.073 RESID 529 (E): HA 3.986 3.986 4.059 -0.073 RESID 529 (E): C 179.348 179.348 178.508 0.840 RESID 529 (E): CA 59.738 59.738 59.086 0.652 RESID 529 (E): CB 28.596 28.596 28.937 -0.341 RESID 529 (E): H 8.304 8.304 8.752 -0.448 RESID 530 (T): N 116.063 116.063 114.642 1.421 RESID 530 (T): HA 3.758 3.758 4.016 -0.258 RESID 530 (T): C 175.858 175.858 175.082 0.776 RESID 530 (T): CA 67.207 67.207 65.992 1.215 RESID 530 (T): CB 69.145 69.145 68.918 0.227 RESID 530 (T): H 7.698 7.698 7.631 0.067 RESID 531 (L): N 116.755 116.755 117.065 -0.310 RESID 531 (L): HA 3.921 3.921 4.139 -0.218 RESID 531 (L): C 176.163 176.163 177.397 -1.234 RESID 531 (L): CA 55.681 55.681 54.840 0.841 RESID 531 (L): CB 41.417 41.417 42.487 -1.070 RESID 531 (L): H 7.108 7.108 7.559 -0.451 RESID 532 (N): N 118.731 118.731 118.160 0.571 RESID 532 (N): HA 4.973 4.973 4.725 0.248 RESID 532 (N): C 174.820 174.820 175.479 -0.659 RESID 532 (N): CA 52.139 52.139 53.221 -1.082 RESID 532 (N): CB 40.952 40.952 39.578 1.374 RESID 532 (N): H 7.751 7.751 8.323 -0.572 RESID 533 (R): N 119.562 119.562 120.251 -0.689 RESID 533 (R): HA 4.531 4.531 4.443 0.088 RESID 533 (R): C 175.355 175.355 175.212 0.143 RESID 533 (R): CA 55.591 55.591 54.803 0.788 RESID 533 (R): CB 32.007 32.007 31.666 0.341 RESID 533 (R): H 7.296 7.296 7.461 -0.165 RESID 534 (E): N 120.049 120.049 121.394 -1.345 RESID 534 (E): HA 4.238 4.238 4.319 -0.081 RESID 534 (E): C 176.281 176.281 176.545 -0.264 RESID 534 (E): CA 57.698 57.698 56.670 1.028 RESID 534 (E): CB 29.807 29.807 30.247 -0.440 RESID 534 (E): H 8.508 8.508 8.643 -0.135 RESID 535 (G): N 110.987 110.987 110.898 0.089 RESID 535 (G): C 170.566 170.566 171.922 -1.356 RESID 535 (G): CA 44.853 44.853 44.833 0.020 RESID 535 (G): H 7.949 7.949 8.535 -0.586 RESID 536 (V): N 114.744 114.744 116.588 -1.844 RESID 536 (V): HA 4.126 4.126 4.797 -0.671 RESID 536 (V): C 173.026 173.026 173.851 -0.825 RESID 536 (V): CA 59.318 59.318 60.019 -0.701 RESID 536 (V): CB 33.633 33.633 34.053 -0.420 RESID 536 (V): H 7.189 7.189 7.725 -0.536 RESID 537 (Y): N 117.326 117.326 123.868 -6.542 RESID 537 (Y): HA 5.187 5.187 5.067 0.120 RESID 537 (Y): C 176.236 176.236 174.815 1.421 RESID 537 (Y): CA 56.755 56.755 56.799 -0.044 RESID 537 (Y): CB 42.471 42.471 43.327 -0.856 RESID 537 (Y): H 7.491 7.491 8.127 -0.636 RESID 538 (T): N 117.089 117.089 119.428 -2.339 RESID 538 (T): HA 4.789 4.789 4.891 -0.102 RESID 538 (T): C 173.433 173.433 173.755 -0.322 RESID 538 (T): CA 62.170 62.170 62.151 0.018 RESID 538 (T): CB 70.774 70.774 69.593 1.181 RESID 538 (T): H 7.902 7.902 8.534 -0.632 RESID 539 (V): N 126.906 126.906 128.414 -1.508 RESID 539 (V): HA 4.523 4.523 4.676 -0.153 RESID 539 (V): C 173.960 173.960 174.584 -0.624 RESID 539 (V): CA 61.184 61.184 61.728 -0.544 RESID 539 (V): CB 33.968 33.968 32.266 1.702 RESID 539 (V): H 9.183 9.183 8.946 0.237 RESID 540 (F): N 128.634 128.634 129.024 -0.390 RESID 540 (F): HA 5.332 5.332 4.816 0.516 RESID 540 (F): C 173.378 173.378 175.350 -1.972 RESID 540 (F): CA 57.718 57.718 57.572 0.146 RESID 540 (F): CB 38.255 38.255 38.957 -0.702 RESID 540 (F): H 9.084 9.084 8.921 0.163 RESID 541 (A): N 125.989 125.989 129.870 -3.881 RESID 541 (A): HA 4.499 4.499 4.823 -0.324 RESID 541 (A): CA 49.035 49.035 48.863 0.172 RESID 541 (A): CB 22.804 22.804 19.465 3.339 RESID 541 (A): H 8.572 8.572 8.961 -0.389 RESID 542 (P): HA 5.030 5.030 5.336 -0.306 RESID 542 (P): C 177.796 177.796 177.341 0.455 RESID 542 (P): CA 60.823 60.823 62.029 -1.206 RESID 542 (P): CB 31.462 31.462 32.545 -1.083 RESID 543 (T): N 111.786 111.786 113.989 -2.203 RESID 543 (T): HA 4.423 4.423 4.587 -0.164 RESID 543 (T): C 176.323 176.323 175.873 0.450 RESID 543 (T): CA 60.816 60.816 59.922 0.894 RESID 543 (T): CB 71.498 71.498 70.224 1.274 RESID 543 (T): H 7.739 7.739 8.410 -0.671 RESID 544 (N): N 118.432 118.432 117.892 0.540 RESID 544 (N): HA 4.621 4.621 4.472 0.149 RESID 544 (N): C 177.738 177.738 176.209 1.529 RESID 544 (N): CA 56.092 56.092 56.440 -0.348 RESID 544 (N): CB 37.329 37.329 38.583 -1.254 RESID 544 (N): H 8.679 8.679 8.497 0.182 RESID 545 (E): N 117.774 117.774 116.777 0.997 RESID 545 (E): HA 3.800 3.800 4.106 -0.306 RESID 545 (E): C 178.277 178.277 177.035 1.242 RESID 545 (E): CA 60.129 60.129 58.118 2.011 RESID 545 (E): CB 29.254 29.254 28.602 0.652 RESID 545 (E): H 8.213 8.213 8.238 -0.025 RESID 546 (A): N 121.430 121.430 121.944 -0.514 RESID 546 (A): HA 3.965 3.965 4.209 -0.244 RESID 546 (A): C 180.270 180.270 179.345 0.925 RESID 546 (A): CA 54.894 54.894 54.126 0.768 RESID 546 (A): CB 19.469 19.469 18.579 0.890 RESID 546 (A): H 7.344 7.344 7.323 0.021 RESID 547 (F): N 115.617 115.617 116.218 -0.601 RESID 547 (F): HA 3.923 3.923 4.036 -0.113 RESID 547 (F): C 178.849 178.849 176.687 2.162 RESID 547 (F): CA 61.460 61.460 58.673 2.787 RESID 547 (F): CB 38.400 38.400 37.757 0.643 RESID 547 (F): H 7.128 7.128 7.138 -0.010 RESID 548 (R): N 118.721 118.721 116.275 2.446 RESID 548 (R): C 175.961 175.961 176.556 -0.595 RESID 548 (R): CA 58.359 58.359 55.806 2.553 RESID 548 (R): CB 30.082 30.082 30.198 -0.116 RESID 548 (R): H 8.233 8.233 7.323 0.910 RESID 549 (A): N 118.911 118.911 121.311 -2.400 RESID 549 (A): HA 4.309 4.309 4.358 -0.049 RESID 549 (A): C 178.758 178.758 177.272 1.486 RESID 549 (A): CA 52.405 52.405 52.392 0.013 RESID 549 (A): CB 18.856 18.856 19.591 -0.735 RESID 549 (A): H 7.166 7.166 7.470 -0.304 RESID 550 (L): N 119.543 119.543 120.759 -1.216 RESID 550 (L): HA 4.541 4.541 4.726 -0.185 RESID 550 (L): CA 53.504 53.504 51.517 1.987 RESID 550 (L): CB 41.195 41.195 43.205 -2.010 RESID 550 (L): H 7.130 7.130 7.338 -0.207 RESID 551 (P): HA 4.780 4.780 4.676 0.104 RESID 551 (P): CA 61.356 61.356 62.040 -0.684 RESID 551 (P): CB 31.589 31.589 31.567 0.022 RESID 552 (P): HA 4.415 4.415 4.244 0.171 RESID 552 (P): CA 65.934 65.934 65.497 0.437 RESID 552 (P): CB 32.117 32.117 32.007 0.110 RESID 553 (R): C 178.861 178.861 178.379 0.482 RESID 553 (R): CA 59.040 59.040 59.092 -0.052 RESID 553 (R): CB 29.650 29.650 29.623 0.027 RESID 554 (E): N 120.619 120.619 118.887 1.732 RESID 554 (E): HA 4.569 4.569 4.109 0.460 RESID 554 (E): CA 57.913 57.913 58.965 -1.052 RESID 554 (E): CB 29.799 29.799 29.093 0.706 RESID 554 (E): H 7.713 7.713 7.848 -0.135 RESID 555 (W): N 120.789 120.789 121.889 -1.100 RESID 555 (W): HA 4.790 4.790 4.497 0.293 RESID 555 (W): C 176.837 176.837 178.433 -1.596 RESID 555 (W): CA 59.458 59.458 61.837 -2.379 RESID 555 (W): CB 30.606 30.606 29.600 1.006 RESID 555 (W): H 8.151 8.151 7.859 0.292 RESID 556 (S): N 110.579 110.579 114.983 -4.404 RESID 556 (S): HA 4.169 4.169 4.113 0.056 RESID 556 (S): C 177.169 177.169 176.429 0.740 RESID 556 (S): CA 61.964 61.964 62.317 -0.353 RESID 556 (S): H 8.263 8.263 8.822 -0.559 RESID 557 (R): N 122.546 122.546 120.832 1.714 RESID 557 (R): CA 59.314 59.314 59.154 0.160 RESID 557 (R): CB 30.188 30.188 30.211 -0.023 RESID 557 (R): H 7.594 7.594 7.472 0.122 RESID 558 (L): N 120.695 120.695 120.775 -0.080 RESID 558 (L): HA 3.902 3.902 3.974 -0.072 RESID 558 (L): C 178.293 178.293 179.351 -1.058 RESID 558 (L): CA 57.989 57.989 57.263 0.726 RESID 558 (L): CB 41.974 41.974 41.562 0.412 RESID 558 (L): H 8.143 8.143 7.376 0.767 RESID 559 (L): N 115.713 115.713 116.634 -0.921 RESID 559 (L): HA 3.643 3.643 4.010 -0.367 RESID 559 (L): C 178.818 178.818 178.840 -0.022 RESID 559 (L): CA 56.773 56.773 56.967 -0.194 RESID 559 (L): CB 41.434 41.434 41.263 0.171 RESID 559 (L): H 7.725 7.725 8.261 -0.536 RESID 560 (G): N 103.312 103.312 105.632 -2.320 RESID 560 (G): C 173.364 173.364 173.772 -0.408 RESID 560 (G): CA 45.029 45.029 44.946 0.083 RESID 560 (G): H 7.311 7.311 7.625 -0.314 RESID 561 (D): N 122.455 122.455 120.144 2.311 RESID 561 (D): HA 4.847 4.847 4.812 0.035 RESID 561 (D): C 173.909 173.909 175.608 -1.699 RESID 561 (D): CA 52.302 52.302 52.835 -0.533 RESID 561 (D): CB 41.362 41.362 43.334 -1.972 RESID 561 (D): H 7.532 7.532 7.594 -0.062 RESID 562 (A): N 125.643 125.643 129.644 -4.001 RESID 562 (A): HA 4.019 4.019 3.872 0.147 RESID 562 (A): C 180.109 180.109 178.768 1.341 RESID 562 (A): CA 55.660 55.660 55.640 0.020 RESID 562 (A): CB 18.980 18.980 19.028 -0.048 RESID 562 (A): H 8.372 8.372 8.763 -0.391 RESID 563 (K): N 117.354 117.354 117.731 -0.377 RESID 563 (K): HA 4.116 4.116 4.001 0.115 RESID 563 (K): C 179.293 179.293 178.655 0.638 RESID 563 (K): CA 59.459 59.459 58.758 0.701 RESID 563 (K): CB 32.165 32.165 31.351 0.814 RESID 563 (K): H 8.111 8.111 8.155 -0.044 RESID 564 (E): N 120.953 120.953 120.898 0.055 RESID 564 (E): HA 4.207 4.207 4.052 0.155 RESID 564 (E): C 179.679 179.679 178.428 1.251 RESID 564 (E): CA 58.683 58.683 58.879 -0.196 RESID 564 (E): CB 29.403 29.403 29.349 0.053 RESID 564 (E): H 7.725 7.725 8.225 -0.500 RESID 565 (L): N 120.534 120.534 120.966 -0.432 RESID 565 (L): HA 4.117 4.117 3.724 0.393 RESID 565 (L): C 178.692 178.692 178.335 0.357 RESID 565 (L): CA 57.883 57.883 57.738 0.145 RESID 565 (L): CB 40.916 40.916 41.711 -0.795 RESID 565 (L): H 8.668 8.668 8.130 0.538 RESID 566 (A): N 119.170 119.170 120.359 -1.189 RESID 566 (A): HA 3.904 3.904 3.795 0.109 RESID 566 (A): C 179.042 179.042 179.290 -0.248 RESID 566 (A): CA 55.916 55.916 55.276 0.640 RESID 566 (A): CB 17.972 17.972 17.804 0.168 RESID 566 (A): H 8.474 8.474 8.644 -0.170 RESID 567 (N): N 115.725 115.725 116.988 -1.263 RESID 567 (N): HA 4.479 4.479 4.450 0.029 RESID 567 (N): CA 57.014 57.014 55.882 1.132 RESID 567 (N): CB 38.597 38.597 38.218 0.379 RESID 567 (N): H 7.555 7.555 7.830 -0.275 RESID 568 (I): N 118.231 118.231 118.446 -0.215 RESID 568 (I): HA 4.125 4.125 4.023 0.102 RESID 568 (I): C 179.766 179.766 178.412 1.354 RESID 568 (I): CA 64.168 64.168 63.944 0.224 RESID 568 (I): CB 38.547 38.547 38.400 0.147 RESID 568 (I): H 7.832 7.832 7.388 0.444 RESID 569 (L): N 120.962 120.962 122.542 -1.580 RESID 569 (L): HA 4.114 4.114 3.873 0.241 RESID 569 (L): C 179.633 179.633 178.738 0.895 RESID 569 (L): CA 58.463 58.463 58.047 0.416 RESID 569 (L): CB 42.056 42.056 41.600 0.456 RESID 569 (L): H 8.705 8.705 8.215 0.490 RESID 570 (K): N 116.318 116.318 118.339 -2.021 RESID 570 (K): HA 3.933 3.933 4.003 -0.070 RESID 570 (K): C 177.691 177.691 178.403 -0.712 RESID 570 (K): CA 60.750 60.750 59.197 1.552 RESID 570 (K): CB 32.439 32.439 32.326 0.113 RESID 570 (K): H 8.889 8.889 8.342 0.547 RESID 571 (Y): N 119.628 119.628 117.779 1.849 RESID 571 (Y): HA 4.596 4.596 4.440 0.156 RESID 571 (Y): C 171.958 171.958 175.979 -4.021 RESID 571 (Y): CA 59.022 59.022 59.558 -0.536 RESID 571 (Y): CB 38.970 38.970 38.583 0.387 RESID 571 (Y): H 7.557 7.557 7.941 -0.384 RESID 572 (H): N 108.692 108.692 115.743 -7.051 RESID 572 (H): HA 4.206 4.206 4.418 -0.212 RESID 572 (H): C 173.668 173.668 174.395 -0.727 RESID 572 (H): CA 58.880 58.880 57.784 1.096 RESID 572 (H): CB 28.164 28.164 29.835 -1.671 RESID 572 (H): H 7.583 7.583 7.702 -0.119 RESID 573 (I): N 117.585 117.585 119.671 -2.086 RESID 573 (I): HA 5.236 5.236 4.607 0.629 RESID 573 (I): C 175.634 175.634 175.256 0.378 RESID 573 (I): CA 59.501 59.501 60.240 -0.739 RESID 573 (I): CB 40.955 40.955 39.424 1.531 RESID 573 (I): H 7.283 7.283 7.297 -0.014 RESID 574 (G): N 111.783 111.783 113.149 -1.366 RESID 574 (G): C 173.914 173.914 175.535 -1.621 RESID 574 (G): CA 43.960 43.960 44.139 -0.179 RESID 574 (G): H 10.218 10.218 9.095 1.123 RESID 575 (D): N 120.537 120.537 119.097 1.440 RESID 575 (D): HA 4.759 4.759 4.564 0.195 RESID 575 (D): C 174.756 174.756 175.583 -0.827 RESID 575 (D): CA 53.707 53.707 55.170 -1.463 RESID 575 (D): CB 41.029 41.029 41.601 -0.572 RESID 575 (D): H 8.361 8.361 8.230 0.131 RESID 576 (E): N 114.270 114.270 115.434 -1.164 RESID 576 (E): HA 4.472 4.472 4.522 -0.050 RESID 576 (E): CA 54.500 54.500 54.070 0.430 RESID 576 (E): CB 33.422 33.422 31.858 1.564 RESID 576 (E): H 7.266 7.266 7.661 -0.395 RESID 577 (I): N 120.961 120.961 120.907 0.054 RESID 577 (I): HA 3.570 3.570 4.489 -0.919 RESID 577 (I): C 174.815 174.815 175.516 -0.701 RESID 577 (I): CA 62.347 62.347 61.306 1.042 RESID 577 (I): CB 38.390 38.390 38.144 0.246 RESID 577 (I): H 8.514 8.514 8.554 -0.040 RESID 578 (L): N 132.660 132.660 131.604 1.056 RESID 578 (L): HA 4.779 4.779 4.663 0.116 RESID 578 (L): C 174.161 174.161 175.469 -1.308 RESID 578 (L): CA 53.881 53.881 53.467 0.414 RESID 578 (L): CB 44.088 44.088 42.803 1.286 RESID 578 (L): H 7.973 7.973 8.955 -0.982 RESID 579 (V): N 118.506 118.506 119.814 -1.308 RESID 579 (V): HA 4.767 4.767 4.516 0.251 RESID 579 (V): C 178.415 178.415 177.443 0.972 RESID 579 (V): CA 59.505 59.505 60.629 -1.124 RESID 579 (V): CB 33.491 33.491 33.118 0.373 RESID 579 (V): H 7.968 7.968 8.015 -0.047 RESID 580 (S): N 121.910 121.910 118.742 3.168 RESID 580 (S): HA 3.828 3.828 4.211 -0.383 RESID 580 (S): C 177.014 177.014 176.816 0.198 RESID 580 (S): CA 62.856 62.856 62.168 0.688 RESID 580 (S): CB 62.118 62.118 62.551 -0.433 RESID 580 (S): H 11.091 11.091 9.108 1.983 RESID 581 (G): N 107.507 107.507 108.888 -1.381 RESID 581 (G): C 174.753 174.753 174.939 -0.186 RESID 581 (G): CA 45.933 45.933 45.413 0.520 RESID 581 (G): H 8.283 8.283 8.784 -0.501 RESID 582 (G): N 107.844 107.844 108.434 -0.590 RESID 582 (G): C 174.383 174.383 174.134 0.249 RESID 582 (G): CA 44.437 44.437 44.372 0.065 RESID 582 (G): H 8.244 8.244 8.076 0.168 RESID 583 (I): N 120.981 120.981 123.638 -2.657 RESID 583 (I): HA 3.820 3.820 3.938 -0.118 RESID 583 (I): C 175.634 175.634 175.614 0.020 RESID 583 (I): CA 62.879 62.879 62.092 0.787 RESID 583 (I): CB 39.028 39.028 36.820 2.208 RESID 583 (I): H 7.307 7.307 7.520 -0.213 RESID 584 (G): N 112.078 112.078 114.347 -2.269 RESID 584 (G): C 173.113 173.113 174.277 -1.164 RESID 584 (G): CA 45.639 45.639 44.057 1.582 RESID 584 (G): H 7.953 7.953 7.716 0.237 RESID 585 (A): N 125.109 125.109 122.184 2.925 RESID 585 (A): HA 4.312 4.312 4.158 0.154 RESID 585 (A): C 177.336 177.336 177.611 -0.275 RESID 585 (A): CA 54.080 54.080 54.567 -0.487 RESID 585 (A): CB 19.745 19.745 19.227 0.518 RESID 585 (A): H 8.295 8.295 8.330 -0.035 RESID 586 (L): N 118.488 118.488 117.406 1.082 RESID 586 (L): HA 4.716 4.716 4.884 -0.168 RESID 586 (L): C 175.578 175.578 175.107 0.471 RESID 586 (L): CA 56.100 56.100 54.677 1.423 RESID 586 (L): CB 43.651 43.651 44.496 -0.845 RESID 586 (L): H 7.801 7.801 7.579 0.222 RESID 587 (V): N 127.976 127.976 126.510 1.466 RESID 587 (V): HA 4.308 4.308 4.400 -0.092 RESID 587 (V): C 174.142 174.142 174.521 -0.379 RESID 587 (V): CA 61.428 61.428 60.969 0.459 RESID 587 (V): CB 35.784 35.784 34.353 1.431 RESID 587 (V): H 9.510 9.510 9.211 0.299 RESID 588 (R): N 125.359 125.359 126.435 -1.076 RESID 588 (R): HA 5.257 5.257 5.241 0.016 RESID 588 (R): C 175.003 175.003 175.464 -0.461 RESID 588 (R): CA 54.807 54.807 55.239 -0.432 RESID 588 (R): H 8.622 8.622 8.537 0.085 RESID 589 (L): N 127.862 127.862 126.054 1.808 RESID 589 (L): HA 4.572 4.572 4.732 -0.160 RESID 589 (L): C 174.955 174.955 175.138 -0.183 RESID 589 (L): CA 53.115 53.115 53.194 -0.079 RESID 589 (L): CB 46.021 46.021 46.081 -0.060 RESID 589 (L): H 8.830 8.830 9.010 -0.180 RESID 590 (K): N 129.215 129.215 123.533 5.682 RESID 590 (K): HA 4.062 4.062 4.722 -0.660 RESID 590 (K): C 174.635 174.635 176.370 -1.735 RESID 590 (K): CA 58.307 58.307 57.200 1.107 RESID 590 (K): CB 32.514 32.514 33.385 -0.871 RESID 590 (K): H 9.429 9.429 8.576 0.853 RESID 591 (S): N 121.512 121.512 113.923 7.589 RESID 591 (S): HA 5.581 5.581 5.305 0.276 RESID 591 (S): C 178.007 178.007 175.199 2.808 RESID 591 (S): CA 58.234 58.234 56.168 2.066 RESID 591 (S): CB 67.287 67.287 66.301 0.986 RESID 591 (S): H 7.995 7.995 8.265 -0.270 RESID 592 (L): N 121.124 121.124 120.090 1.034 RESID 592 (L): HA 4.300 4.300 4.362 -0.062 RESID 592 (L): C 178.518 178.518 178.548 -0.030 RESID 592 (L): CA 57.245 57.245 56.922 0.323 RESID 592 (L): CB 41.313 41.313 42.161 -0.848 RESID 592 (L): H 9.336 9.336 8.471 0.865 RESID 593 (Q): N 118.739 118.739 118.160 0.579 RESID 593 (Q): HA 4.249 4.249 4.134 0.115 RESID 593 (Q): C 176.082 176.082 177.225 -1.143 RESID 593 (Q): CA 56.540 56.540 57.596 -1.056 RESID 593 (Q): CB 27.654 27.654 29.518 -1.864 RESID 593 (Q): H 7.491 7.491 7.772 -0.281 RESID 594 (G): N 109.382 109.382 105.362 4.020 RESID 594 (G): C 174.393 174.393 174.265 0.128 RESID 594 (G): CA 45.457 45.457 44.703 0.754 RESID 594 (G): H 7.631 7.631 7.941 -0.310 RESID 595 (D): N 121.087 121.087 121.258 -0.171 RESID 595 (D): HA 4.863 4.863 4.924 -0.061 RESID 595 (D): C 177.273 177.273 174.557 2.716 RESID 595 (D): CA 54.520 54.520 53.091 1.429 RESID 595 (D): CB 41.277 41.277 42.671 -1.394 RESID 595 (D): H 8.650 8.650 8.097 0.553 RESID 596 (K): N 119.713 119.713 118.121 1.592 RESID 596 (K): HA 5.025 5.025 4.864 0.161 RESID 596 (K): C 176.566 176.566 175.975 0.591 RESID 596 (K): CA 56.274 56.274 54.826 1.448 RESID 596 (K): CB 33.771 33.771 34.987 -1.216 RESID 596 (K): H 9.028 9.028 8.274 0.754 RESID 597 (L): N 125.754 125.754 124.347 1.407 RESID 597 (L): HA 4.398 4.398 4.747 -0.349 RESID 597 (L): C 176.144 176.144 176.138 0.006 RESID 597 (L): CA 53.899 53.899 53.886 0.012 RESID 597 (L): CB 45.148 45.148 42.713 2.435 RESID 597 (L): H 9.336 9.336 9.319 0.017 RESID 598 (E): N 121.101 121.101 126.054 -4.953 RESID 598 (E): HA 4.662 4.662 4.420 0.242 RESID 598 (E): C 175.132 175.132 175.336 -0.204 RESID 598 (E): CA 55.714 55.714 55.245 0.469 RESID 598 (E): CB 30.542 30.542 29.911 0.631 RESID 598 (E): H 8.368 8.368 9.390 -1.022 RESID 599 (V): N 130.595 130.595 128.843 1.752 RESID 599 (V): HA 5.046 5.046 5.066 -0.020 RESID 599 (V): C 173.759 173.759 175.068 -1.309 RESID 599 (V): CA 61.081 61.081 61.138 -0.057 RESID 599 (V): CB 32.873 32.873 32.085 0.788 RESID 599 (V): H 9.337 9.337 8.184 1.153 RESID 600 (S): N 119.887 119.887 121.862 -1.975 RESID 600 (S): HA 4.943 4.943 5.043 -0.100 RESID 600 (S): C 171.934 171.934 172.290 -0.356 RESID 600 (S): CA 56.540 56.540 56.440 0.100 RESID 600 (S): CB 67.405 67.405 66.773 0.632 RESID 600 (S): H 9.033 9.033 9.252 -0.219 RESID 601 (L): N 123.007 123.007 124.635 -1.628 RESID 601 (L): HA 5.047 5.047 5.046 0.001 RESID 601 (L): C 175.767 175.767 175.008 0.759 RESID 601 (L): CA 54.324 54.324 54.194 0.130 RESID 601 (L): CB 45.374 45.374 44.582 0.792 RESID 601 (L): H 7.930 7.930 8.562 -0.632 RESID 602 (K): N 126.480 126.480 127.341 -0.861 RESID 602 (K): HA 4.457 4.457 4.620 -0.163 RESID 602 (K): CA 55.707 55.707 55.342 0.365 RESID 602 (K): CB 35.032 35.032 33.772 1.260 RESID 602 (K): H 8.335 8.335 8.980 -0.645 RESID 603 (N): HA 4.296 4.296 4.372 -0.076 RESID 603 (N): C 174.156 174.156 174.716 -0.560 RESID 603 (N): CA 54.724 54.724 53.973 0.751 RESID 603 (N): CB 37.168 37.168 37.827 -0.659 RESID 604 (N): N 108.763 108.763 111.553 -2.790 RESID 604 (N): HA 4.167 4.167 4.289 -0.122 RESID 604 (N): C 173.754 173.754 173.807 -0.053 RESID 604 (N): CA 55.146 55.146 54.441 0.705 RESID 604 (N): CB 38.249 38.249 38.512 -0.263 RESID 604 (N): H 8.682 8.682 8.488 0.194 RESID 605 (V): N 121.612 121.612 121.192 0.420 RESID 605 (V): HA 4.285 4.285 4.234 0.051 RESID 605 (V): C 176.332 176.332 175.228 1.104 RESID 605 (V): CA 62.112 62.112 61.981 0.131 RESID 605 (V): CB 34.425 34.425 32.460 1.965 RESID 605 (V): H 7.906 7.906 7.315 0.591 RESID 606 (V): N 133.233 133.233 129.171 4.062 RESID 606 (V): HA 4.615 4.615 4.801 -0.186 RESID 606 (V): C 174.697 174.697 175.946 -1.249 RESID 606 (V): CA 61.712 61.712 62.105 -0.393 RESID 606 (V): CB 32.254 32.254 33.029 -0.775 RESID 606 (V): H 9.422 9.422 8.732 0.691 RESID 607 (S): N 120.829 120.829 122.203 -1.374 RESID 607 (S): HA 5.360 5.360 5.223 0.137 RESID 607 (S): C 171.938 171.938 172.378 -0.440 RESID 607 (S): CA 57.031 57.031 57.379 -0.348 RESID 607 (S): CB 66.490 66.490 66.197 0.293 RESID 607 (S): H 9.113 9.113 9.162 -0.049 RESID 608 (V): N 121.130 121.130 122.305 -1.175 RESID 608 (V): HA 4.797 4.797 4.638 0.159 RESID 608 (V): C 173.930 173.930 174.494 -0.564 RESID 608 (V): CA 57.351 57.351 59.786 -2.435 RESID 608 (V): CB 33.964 33.964 33.690 0.274 RESID 608 (V): H 9.120 9.120 9.035 0.085 RESID 609 (N): N 128.284 128.284 126.962 1.322 RESID 609 (N): HA 4.271 4.271 4.347 -0.076 RESID 609 (N): C 175.369 175.369 174.722 0.647 RESID 609 (N): CA 54.004 54.004 54.627 -0.623 RESID 609 (N): CB 35.927 35.927 36.327 -0.400 RESID 609 (N): H 9.777 9.777 9.104 0.673 RESID 610 (K): N 107.711 107.711 109.524 -1.813 RESID 610 (K): HA 3.660 3.660 3.928 -0.268 RESID 610 (K): C 175.573 175.573 175.562 0.011 RESID 610 (K): CA 58.404 58.404 58.259 0.145 RESID 610 (K): CB 30.549 30.549 31.423 -0.874 RESID 610 (K): H 8.290 8.290 8.113 0.177 RESID 611 (E): N 125.822 125.822 119.985 5.837 RESID 611 (E): HA 4.763 4.763 4.765 -0.002 RESID 611 (E): CA 52.981 52.981 53.228 -0.247 RESID 611 (E): CB 29.509 29.509 30.114 -0.605 RESID 611 (E): H 8.595 8.595 7.539 1.056 RESID 612 (P): HA 4.682 4.682 4.573 0.109 RESID 612 (P): C 177.310 177.310 176.252 1.058 RESID 612 (P): CA 62.649 62.649 62.928 -0.279 RESID 612 (P): CB 32.139 32.139 32.057 0.082 RESID 613 (V): N 124.773 124.773 122.547 2.226 RESID 613 (V): HA 4.274 4.274 4.013 0.261 RESID 613 (V): C 176.558 176.558 175.849 0.709 RESID 613 (V): CA 62.350 62.350 61.792 0.558 RESID 613 (V): CB 32.473 32.473 32.989 -0.516 RESID 613 (V): H 9.214 9.214 8.611 0.603 RESID 614 (A): N 132.583 132.583 130.189 2.394 RESID 614 (A): HA 4.321 4.321 4.437 -0.116 RESID 614 (A): C 178.354 178.354 176.948 1.406 RESID 614 (A): CA 53.995 53.995 53.171 0.824 RESID 614 (A): CB 19.616 19.616 20.222 -0.606 RESID 614 (A): H 8.935 8.935 9.035 -0.100 RESID 615 (E): N 115.172 115.172 118.533 -3.361 RESID 615 (E): HA 4.866 4.866 4.900 -0.034 RESID 615 (E): CA 53.432 53.432 52.956 0.476 RESID 615 (E): CB 31.554 31.554 32.014 -0.460 RESID 615 (E): H 6.867 6.867 7.798 -0.931 RESID 616 (P): HA 5.651 5.651 4.913 0.738 RESID 616 (P): C 177.099 177.099 176.675 0.424 RESID 616 (P): CA 61.960 61.960 63.263 -1.303 RESID 616 (P): CB 33.618 33.618 32.422 1.196 RESID 617 (D): N 114.290 114.290 119.416 -5.126 RESID 617 (D): HA 3.881 3.881 4.146 -0.265 RESID 617 (D): C 174.967 174.967 176.047 -1.080 RESID 617 (D): CA 54.921 54.921 55.110 -0.189 RESID 617 (D): CB 37.857 37.857 40.517 -2.660 RESID 617 (D): H 9.727 9.727 7.934 1.793 RESID 618 (I): N 121.048 121.048 120.361 0.687 RESID 618 (I): HA 4.037 4.037 4.286 -0.249 RESID 618 (I): C 175.869 175.869 175.297 0.572 RESID 618 (I): CA 62.807 62.807 60.087 2.720 RESID 618 (I): CB 36.618 36.618 38.247 -1.629 RESID 618 (I): H 8.750 8.750 8.403 0.347 RESID 619 (M): N 125.674 125.674 127.045 -1.371 RESID 619 (M): HA 4.601 4.601 4.458 0.143 RESID 619 (M): C 174.817 174.817 175.520 -0.703 RESID 619 (M): CA 54.936 54.936 55.674 -0.738 RESID 619 (M): CB 31.313 31.313 33.239 -1.926 RESID 619 (M): H 8.080 8.080 8.567 -0.487 RESID 620 (A): N 122.849 122.849 125.171 -2.322 RESID 620 (A): HA 4.902 4.902 4.674 0.228 RESID 620 (A): C 177.908 177.908 177.739 0.169 RESID 620 (A): CA 49.986 49.986 50.488 -0.502 RESID 620 (A): CB 23.115 23.115 21.308 1.807 RESID 620 (A): H 8.377 8.377 8.617 -0.240 RESID 621 (T): N 111.104 111.104 114.007 -2.903 RESID 621 (T): HA 4.051 4.051 4.287 -0.236 RESID 621 (T): C 176.320 176.320 174.772 1.548 RESID 621 (T): CA 64.524 64.524 64.176 0.348 RESID 621 (T): CB 68.391 68.391 68.741 -0.350 RESID 621 (T): H 9.183 9.183 8.373 0.810 RESID 622 (N): N 117.445 117.445 116.634 0.811 RESID 622 (N): HA 5.030 5.030 4.954 0.076 RESID 622 (N): C 173.263 173.263 174.166 -0.903 RESID 622 (N): CA 51.203 51.203 52.367 -1.163 RESID 622 (N): CB 37.076 37.076 39.092 -2.016 RESID 622 (N): H 7.969 7.969 8.166 -0.197 RESID 623 (G): N 102.705 102.705 106.826 -4.121 RESID 623 (G): C 169.925 169.925 171.570 -1.645 RESID 623 (G): CA 46.709 46.709 45.455 1.254 RESID 623 (G): H 6.921 6.921 7.232 -0.311 RESID 624 (V): N 119.913 119.913 118.740 1.173 RESID 624 (V): HA 4.877 4.877 4.416 0.461 RESID 624 (V): C 170.887 170.887 173.420 -2.533 RESID 624 (V): CA 58.527 58.527 59.404 -0.876 RESID 624 (V): CB 34.967 34.967 36.153 -1.186 RESID 624 (V): H 8.485 8.485 8.374 0.111 RESID 625 (V): N 127.599 127.599 126.093 1.506 RESID 625 (V): HA 4.619 4.619 4.816 -0.197 RESID 625 (V): C 172.882 172.882 174.189 -1.307 RESID 625 (V): CA 60.534 60.534 60.306 0.228 RESID 625 (V): CB 34.184 34.184 35.039 -0.856 RESID 625 (V): H 9.106 9.106 8.480 0.626 RESID 626 (H): N 124.292 124.292 123.793 0.499 RESID 626 (H): HA 5.494 5.494 5.124 0.370 RESID 626 (H): C 175.629 175.629 174.561 1.068 RESID 626 (H): CA 53.247 53.247 54.402 -1.155 RESID 626 (H): CB 34.369 34.369 32.794 1.575 RESID 626 (H): H 8.754 8.754 8.771 -0.017 RESID 627 (V): N 124.493 124.493 126.373 -1.880 RESID 627 (V): HA 4.512 4.512 4.568 -0.056 RESID 627 (V): C 176.349 176.349 175.425 0.924 RESID 627 (V): CA 64.730 64.730 63.373 1.357 RESID 627 (V): CB 32.980 32.980 32.059 0.921 RESID 627 (V): H 8.812 8.812 8.949 -0.137 RESID 628 (I): N 121.077 121.077 122.686 -1.609 RESID 628 (I): HA 5.118 5.118 4.834 0.284 RESID 628 (I): C 175.190 175.190 176.063 -0.873 RESID 628 (I): CA 60.217 60.217 59.125 1.092 RESID 628 (I): CB 42.539 42.539 40.810 1.729 RESID 628 (I): H 8.629 8.629 9.040 -0.411 RESID 629 (T): N 108.406 108.406 112.859 -4.453 RESID 629 (T): HA 4.671 4.671 4.552 0.119 RESID 629 (T): C 172.980 172.980 173.888 -0.908 RESID 629 (T): CA 61.381 61.381 61.460 -0.079 RESID 629 (T): CB 68.784 68.784 69.437 -0.653 RESID 629 (T): H 9.368 9.368 8.779 0.589 RESID 630 (N): N 117.533 117.533 117.348 0.185 RESID 630 (N): HA 4.754 4.754 4.907 -0.153 RESID 630 (N): C 172.493 172.493 173.919 -1.426 RESID 630 (N): CA 52.575 52.575 51.546 1.029 RESID 630 (N): CB 43.079 43.079 40.834 2.244 RESID 630 (N): H 7.355 7.355 7.610 -0.255 RESID 631 (V): N 117.886 117.886 120.091 -2.205 RESID 631 (V): HA 3.914 3.914 4.371 -0.457 RESID 631 (V): C 176.909 176.909 175.635 1.274 RESID 631 (V): CA 62.424 62.424 62.008 0.416 RESID 631 (V): CB 32.453 32.453 32.967 -0.514 RESID 631 (V): H 8.087 8.087 8.360 -0.273 RESID 632 (L): N 130.948 130.948 123.959 6.989 RESID 632 (L): HA 4.220 4.220 4.604 -0.384 RESID 632 (L): CA 55.468 55.468 54.078 1.390 RESID 632 (L): H 10.937 10.937 8.765 2.172 RESID 633 (Q): N 118.157 118.157 121.797 -3.640 RESID 633 (Q): HA 4.361 4.361 4.692 -0.331 RESID 633 (Q): CA 55.043 55.043 53.727 1.316 RESID 633 (Q): CB 31.449 31.449 31.127 0.322 RESID 633 (Q): H 7.992 7.992 8.445 -0.453 N HA C CA CB H RESID 503 (G): -1.473 ----- 1.411 -0.587 ----- 0.651 RESID 504 (T): -1.703 -0.309 -0.246 2.042 1.675 1.266 RESID 505 (V): 0.592 -0.444 -0.401 1.436 0.450 0.809 RESID 506 (M): -3.589 0.189 -0.145 -1.422 -0.255 -0.612 RESID 507 (D): 0.316 -0.226 0.587 0.675 -0.702 -0.153 RESID 508 (V): 0.757 -0.235 2.026 0.781 -0.353 -0.062 RESID 509 (L): -0.042 -0.353 -0.048 0.443 0.340 0.656 RESID 510 (K): -5.011 -0.165 0.102 0.376 0.351 0.495 RESID 511 (G): -1.795 ----- -0.872 0.922 ----- -0.185 RESID 512 (D): -0.013 0.106 ----- -0.374 0.220 -0.515 RESID 513 (N): ----- -0.292 -0.512 0.038 -0.895 ----- RESID 514 (R): 0.562 -0.119 0.216 0.339 0.357 -0.039 RESID 515 (F): -2.705 0.756 0.075 0.422 0.012 0.101 RESID 516 (S): -0.797 -0.191 2.301 0.169 -0.982 0.095 RESID 517 (M): 4.734 -0.267 0.059 1.570 -0.029 0.802 RESID 518 (L): 2.248 -0.181 0.366 -0.010 -0.398 0.656 RESID 519 (V): -0.326 -0.239 -0.139 1.439 1.333 0.990 RESID 520 (A): 1.216 0.172 1.517 -0.214 -0.244 -0.079 RESID 521 (A): 0.969 0.013 -1.134 0.335 -0.290 1.285 RESID 522 (I): 1.377 -0.191 -0.077 0.824 0.797 0.690 RESID 523 (Q): -1.693 0.178 2.043 0.137 -0.772 -0.482 RESID 524 (S): 2.715 ----- -0.023 1.020 -0.007 0.408 RESID 525 (A): -1.771 -0.114 -1.440 -0.287 0.860 0.813 RESID 526 (G): -1.083 ----- 1.194 0.571 ----- -0.029 RESID 527 (L): 4.550 -0.303 -2.269 1.175 4.832 0.813 RESID 528 (T): -0.025 -0.249 -0.639 -0.029 0.228 -0.388 RESID 529 (E): -2.073 -0.073 0.840 0.652 -0.341 -0.448 RESID 530 (T): 1.421 -0.258 0.776 1.215 0.227 0.067 RESID 531 (L): -0.310 -0.218 -1.234 0.841 -1.070 -0.451 RESID 532 (N): 0.571 0.248 -0.659 -1.082 1.374 -0.572 RESID 533 (R): -0.689 0.088 0.143 0.788 0.341 -0.165 RESID 534 (E): -1.345 -0.081 -0.264 1.028 -0.440 -0.135 RESID 535 (G): 0.089 ----- -1.356 0.020 ----- -0.586 RESID 536 (V): -1.844 -0.671 -0.825 -0.701 -0.420 -0.536 RESID 537 (Y): -6.542 0.120 1.421 -0.044 -0.856 -0.636 RESID 538 (T): -2.339 -0.102 -0.322 0.018 1.181 -0.632 RESID 539 (V): -1.508 -0.153 -0.624 -0.544 1.702 0.237 RESID 540 (F): -0.390 0.516 -1.972 0.146 -0.702 0.163 RESID 541 (A): -3.881 -0.324 ----- 0.172 3.339 -0.389 RESID 542 (P): ----- -0.306 0.455 -1.206 -1.083 ----- RESID 543 (T): -2.203 -0.164 0.450 0.894 1.274 -0.671 RESID 544 (N): 0.540 0.149 1.529 -0.348 -1.254 0.182 RESID 545 (E): 0.997 -0.306 1.242 2.011 0.652 -0.025 RESID 546 (A): -0.514 -0.244 0.925 0.768 0.890 0.021 RESID 547 (F): -0.601 -0.113 2.162 2.787 0.643 -0.010 RESID 548 (R): 2.446 ----- -0.595 2.553 -0.116 0.910 RESID 549 (A): -2.400 -0.049 1.486 0.013 -0.735 -0.304 RESID 550 (L): -1.216 -0.185 ----- 1.987 -2.010 -0.207 RESID 551 (P): ----- 0.104 ----- -0.684 0.022 ----- RESID 552 (P): ----- 0.171 ----- 0.437 0.110 ----- RESID 553 (R): ----- ----- 0.482 -0.052 0.027 ----- RESID 554 (E): 1.732 0.460 ----- -1.052 0.706 -0.135 RESID 555 (W): -1.100 0.293 -1.596 -2.379 1.006 0.292 RESID 556 (S): -4.404 0.056 0.740 -0.353 ----- -0.559 RESID 557 (R): 1.714 ----- ----- 0.160 -0.023 0.122 RESID 558 (L): -0.080 -0.072 -1.058 0.726 0.412 0.767 RESID 559 (L): -0.921 -0.367 -0.022 -0.194 0.171 -0.536 RESID 560 (G): -2.320 ----- -0.408 0.083 ----- -0.314 RESID 561 (D): 2.311 0.035 -1.699 -0.533 -1.972 -0.062 RESID 562 (A): -4.001 0.147 1.341 0.020 -0.048 -0.391 RESID 563 (K): -0.377 0.115 0.638 0.701 0.814 -0.044 RESID 564 (E): 0.055 0.155 1.251 -0.196 0.053 -0.500 RESID 565 (L): -0.432 0.393 0.357 0.145 -0.795 0.538 RESID 566 (A): -1.189 0.109 -0.248 0.640 0.168 -0.170 RESID 567 (N): -1.263 0.029 ----- 1.132 0.379 -0.275 RESID 568 (I): -0.215 0.102 1.354 0.224 0.147 0.444 RESID 569 (L): -1.580 0.241 0.895 0.416 0.456 0.490 RESID 570 (K): -2.021 -0.070 -0.712 1.552 0.113 0.547 RESID 571 (Y): 1.849 0.156 -4.021 -0.536 0.387 -0.384 RESID 572 (H): -7.051 -0.212 -0.727 1.096 -1.671 -0.119 RESID 573 (I): -2.086 0.629 0.378 -0.739 1.531 -0.014 RESID 574 (G): -1.366 ----- -1.621 -0.179 ----- 1.123 RESID 575 (D): 1.440 0.195 -0.827 -1.463 -0.572 0.131 RESID 576 (E): -1.164 -0.050 ----- 0.430 1.564 -0.395 RESID 577 (I): 0.054 -0.919 -0.701 1.042 0.246 -0.040 RESID 578 (L): 1.056 0.116 -1.308 0.414 1.286 -0.982 RESID 579 (V): -1.308 0.251 0.972 -1.124 0.373 -0.047 RESID 580 (S): 3.168 -0.383 0.198 0.688 -0.433 1.983 RESID 581 (G): -1.381 ----- -0.186 0.520 ----- -0.501 RESID 582 (G): -0.590 ----- 0.249 0.065 ----- 0.168 RESID 583 (I): -2.657 -0.118 0.020 0.787 2.208 -0.213 RESID 584 (G): -2.269 ----- -1.164 1.582 ----- 0.237 RESID 585 (A): 2.925 0.154 -0.275 -0.487 0.518 -0.035 RESID 586 (L): 1.082 -0.168 0.471 1.423 -0.845 0.222 RESID 587 (V): 1.466 -0.092 -0.379 0.459 1.431 0.299 RESID 588 (R): -1.076 0.016 -0.461 -0.432 ----- 0.085 RESID 589 (L): 1.808 -0.160 -0.183 -0.079 -0.060 -0.180 RESID 590 (K): 5.682 -0.660 -1.735 1.107 -0.871 0.853 RESID 591 (S): 7.589 0.276 2.808 2.066 0.986 -0.270 RESID 592 (L): 1.034 -0.062 -0.030 0.323 -0.848 0.865 RESID 593 (Q): 0.579 0.115 -1.143 -1.056 -1.864 -0.281 RESID 594 (G): 4.020 ----- 0.128 0.754 ----- -0.310 RESID 595 (D): -0.171 -0.061 2.716 1.429 -1.394 0.553 RESID 596 (K): 1.592 0.161 0.591 1.448 -1.216 0.754 RESID 597 (L): 1.407 -0.349 0.006 0.012 2.435 0.017 RESID 598 (E): -4.953 0.242 -0.204 0.469 0.631 -1.022 RESID 599 (V): 1.752 -0.020 -1.309 -0.057 0.788 1.153 RESID 600 (S): -1.975 -0.100 -0.356 0.100 0.632 -0.219 RESID 601 (L): -1.628 0.001 0.759 0.130 0.792 -0.632 RESID 602 (K): -0.861 -0.163 ----- 0.365 1.260 -0.645 RESID 603 (N): ----- -0.076 -0.560 0.751 -0.659 ----- RESID 604 (N): -2.790 -0.122 -0.053 0.705 -0.263 0.194 RESID 605 (V): 0.420 0.051 1.104 0.131 1.965 0.591 RESID 606 (V): 4.062 -0.186 -1.249 -0.393 -0.775 0.691 RESID 607 (S): -1.374 0.137 -0.440 -0.348 0.293 -0.049 RESID 608 (V): -1.175 0.159 -0.564 -2.435 0.274 0.085 RESID 609 (N): 1.322 -0.076 0.647 -0.623 -0.400 0.673 RESID 610 (K): -1.813 -0.268 0.011 0.145 -0.874 0.177 RESID 611 (E): 5.837 -0.002 ----- -0.247 -0.605 1.056 RESID 612 (P): ----- 0.109 1.058 -0.279 0.082 ----- RESID 613 (V): 2.226 0.261 0.709 0.558 -0.516 0.603 RESID 614 (A): 2.394 -0.116 1.406 0.824 -0.606 -0.100 RESID 615 (E): -3.361 -0.034 ----- 0.476 -0.460 -0.931 RESID 616 (P): ----- 0.738 0.424 -1.303 1.196 ----- RESID 617 (D): -5.126 -0.265 -1.080 -0.189 -2.660 1.793 RESID 618 (I): 0.687 -0.249 0.572 2.720 -1.629 0.347 RESID 619 (M): -1.371 0.143 -0.703 -0.738 -1.926 -0.487 RESID 620 (A): -2.322 0.228 0.169 -0.502 1.807 -0.240 RESID 621 (T): -2.903 -0.236 1.548 0.348 -0.350 0.810 RESID 622 (N): 0.811 0.076 -0.903 -1.163 -2.016 -0.197 RESID 623 (G): -4.121 ----- -1.645 1.254 ----- -0.311 RESID 624 (V): 1.173 0.461 -2.533 -0.876 -1.186 0.111 RESID 625 (V): 1.506 -0.197 -1.307 0.228 -0.856 0.626 RESID 626 (H): 0.499 0.370 1.068 -1.155 1.575 -0.017 RESID 627 (V): -1.880 -0.056 0.924 1.357 0.921 -0.137 RESID 628 (I): -1.609 0.284 -0.873 1.092 1.729 -0.411 RESID 629 (T): -4.453 0.119 -0.908 -0.079 -0.653 0.589 RESID 630 (N): 0.185 -0.153 -1.426 1.029 2.244 -0.255 RESID 631 (V): -2.205 -0.457 1.274 0.416 -0.514 -0.273 RESID 632 (L): 6.989 -0.384 ----- 1.390 ----- 2.172 RESID 633 (Q): -3.640 -0.331 ----- 1.316 0.322 -0.453 DATA CS_STAT_INFO N RMS: 2.525 ppm Count: 123 Average Difference: 0.341 +/- 2.512 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 138 Average Difference: 0.024 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 118 Average Difference: 0.006 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 132 Average Difference: -0.301 +/- 0.916 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 118 Average Difference: -0.135 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 123 Average Difference: -0.104 +/- 0.591 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.861 175.861 176.159 -0.298 RESID 502 (M): CA 55.905 55.905 53.925 1.980 RESID 502 (M): CB 34.158 34.158 33.973 0.185 RESID 503 (G): N 111.094 111.094 111.207 -0.113 RESID 503 (G): C 173.998 173.998 173.845 0.153 RESID 503 (G): CA 44.482 44.482 44.268 0.214 RESID 503 (G): H 8.376 8.376 9.255 -0.879 RESID 504 (T): N 111.539 111.539 111.596 -0.057 RESID 504 (T): HA 4.440 4.440 4.429 0.011 RESID 504 (T): C 176.360 176.360 176.527 -0.167 RESID 504 (T): CA 61.986 61.986 60.022 1.964 RESID 504 (T): CB 73.034 73.034 71.229 1.805 RESID 504 (T): H 9.233 9.233 7.877 1.356 RESID 505 (V): N 118.212 118.212 120.256 -2.044 RESID 505 (V): HA 3.250 3.250 3.582 -0.332 RESID 505 (V): C 177.264 177.264 178.053 -0.789 RESID 505 (V): CA 67.200 67.200 67.353 -0.153 RESID 505 (V): CB 31.657 31.657 31.140 0.517 RESID 505 (V): H 9.918 9.918 9.271 0.647 RESID 506 (M): N 114.107 114.107 118.166 -4.059 RESID 506 (M): HA 4.361 4.361 4.110 0.251 RESID 506 (M): C 178.097 178.097 177.893 0.204 RESID 506 (M): CA 56.075 56.075 58.218 -2.143 RESID 506 (M): CB 30.910 30.910 32.072 -1.163 RESID 506 (M): H 6.975 6.975 7.669 -0.694 RESID 507 (D): N 120.374 120.374 120.127 0.247 RESID 507 (D): HA 4.255 4.255 4.423 -0.168 RESID 507 (D): C 179.824 179.824 178.506 1.318 RESID 507 (D): CA 58.088 58.088 57.650 0.438 RESID 507 (D): CB 40.526 40.526 40.797 -0.272 RESID 507 (D): H 7.430 7.430 7.664 -0.234 RESID 508 (V): N 121.326 121.326 119.490 1.836 RESID 508 (V): HA 3.567 3.567 3.555 0.012 RESID 508 (V): C 179.115 179.115 177.856 1.259 RESID 508 (V): CA 66.131 66.131 66.664 -0.533 RESID 508 (V): CB 31.666 31.666 31.773 -0.107 RESID 508 (V): H 8.174 8.174 8.244 -0.070 RESID 509 (L): N 117.258 117.258 117.665 -0.407 RESID 509 (L): HA 4.039 4.039 4.351 -0.312 RESID 509 (L): C 179.091 179.091 178.853 0.238 RESID 509 (L): CA 57.372 57.372 57.041 0.331 RESID 509 (L): CB 41.839 41.839 41.378 0.461 RESID 509 (L): H 7.896 7.896 7.479 0.417 RESID 510 (K): N 114.824 114.824 118.599 -3.775 RESID 510 (K): HA 3.959 3.959 4.108 -0.149 RESID 510 (K): C 178.021 178.021 178.813 -0.792 RESID 510 (K): CA 59.047 59.047 58.724 0.323 RESID 510 (K): CB 32.771 32.771 32.314 0.457 RESID 510 (K): H 8.377 8.377 8.121 0.256 RESID 511 (G): N 104.574 104.574 105.684 -1.110 RESID 511 (G): C 172.564 172.564 173.456 -0.892 RESID 511 (G): CA 45.442 45.442 44.785 0.657 RESID 511 (G): H 7.590 7.590 8.008 -0.418 RESID 512 (D): N 120.194 120.194 120.183 0.011 RESID 512 (D): HA 4.992 4.992 4.739 0.253 RESID 512 (D): CA 52.469 52.469 53.214 -0.745 RESID 512 (D): CB 43.985 43.985 43.718 0.267 RESID 512 (D): H 7.074 7.074 7.335 -0.261 RESID 513 (N): HA 4.447 4.447 4.482 -0.035 RESID 513 (N): C 176.709 176.709 176.815 -0.106 RESID 513 (N): CA 55.819 55.819 55.075 0.744 RESID 513 (N): CB 38.100 38.100 38.468 -0.368 RESID 514 (R): N 118.980 118.980 118.091 0.889 RESID 514 (R): HA 4.139 4.139 4.281 -0.142 RESID 514 (R): C 176.109 176.109 175.851 0.258 RESID 514 (R): CA 58.061 58.061 58.303 -0.242 RESID 514 (R): CB 30.691 30.691 29.954 0.737 RESID 514 (R): H 8.573 8.573 8.787 -0.214 RESID 515 (F): N 113.150 113.150 117.237 -4.087 RESID 515 (F): HA 5.793 5.793 5.177 0.616 RESID 515 (F): C 176.420 176.420 176.230 0.190 RESID 515 (F): CA 55.966 55.966 55.057 0.909 RESID 515 (F): CB 38.644 38.644 38.647 -0.002 RESID 515 (F): H 7.592 7.592 7.630 -0.038 RESID 516 (S): N 116.649 116.649 118.409 -1.760 RESID 516 (S): HA 4.062 4.062 4.216 -0.154 RESID 516 (S): C 178.631 178.631 176.223 2.408 RESID 516 (S): CA 62.695 62.695 61.948 0.747 RESID 516 (S): CB 62.147 62.147 63.311 -1.164 RESID 516 (S): H 7.527 7.527 7.579 -0.052 RESID 517 (M): N 124.591 124.591 121.239 3.352 RESID 517 (M): HA 4.122 4.122 4.374 -0.252 RESID 517 (M): C 177.503 177.503 177.330 0.173 RESID 517 (M): CA 59.707 59.707 57.796 1.911 RESID 517 (M): CB 32.304 32.304 32.278 0.026 RESID 517 (M): H 9.271 9.271 8.434 0.837 RESID 518 (L): N 123.039 123.039 121.161 1.878 RESID 518 (L): HA 3.893 3.893 4.038 -0.145 RESID 518 (L): C 178.414 178.414 177.851 0.563 RESID 518 (L): CA 58.118 58.118 57.913 0.205 RESID 518 (L): CB 41.221 41.221 41.790 -0.569 RESID 518 (L): H 8.587 8.587 7.960 0.627 RESID 519 (V): N 118.518 118.518 118.286 0.232 RESID 519 (V): HA 3.322 3.322 3.498 -0.176 RESID 519 (V): C 178.032 178.032 177.966 0.066 RESID 519 (V): CA 67.874 67.874 66.618 1.256 RESID 519 (V): CB 31.600 31.600 31.162 0.438 RESID 519 (V): H 9.070 9.070 7.887 1.183 RESID 520 (A): N 122.534 122.534 121.398 1.136 RESID 520 (A): HA 4.165 4.165 3.867 0.298 RESID 520 (A): C 180.604 180.604 178.907 1.697 RESID 520 (A): CA 55.125 55.125 54.914 0.211 RESID 520 (A): CB 17.702 17.702 18.064 -0.362 RESID 520 (A): H 7.594 7.594 7.438 0.156 RESID 521 (A): N 123.185 123.185 121.776 1.409 RESID 521 (A): HA 3.945 3.945 3.894 0.051 RESID 521 (A): C 178.468 178.468 179.787 -1.319 RESID 521 (A): CA 54.905 54.905 54.899 0.006 RESID 521 (A): CB 17.956 17.956 18.215 -0.259 RESID 521 (A): H 8.549 8.549 7.761 0.788 RESID 522 (I): N 120.269 120.269 117.965 2.304 RESID 522 (I): HA 3.275 3.275 3.606 -0.331 RESID 522 (I): C 178.024 178.024 177.805 0.219 RESID 522 (I): CA 66.015 66.015 64.710 1.305 RESID 522 (I): CB 38.407 38.407 37.428 0.979 RESID 522 (I): H 8.963 8.963 8.186 0.777 RESID 523 (Q): N 118.677 118.677 121.377 -2.700 RESID 523 (Q): HA 4.169 4.169 4.080 0.089 RESID 523 (Q): C 180.200 180.200 179.459 0.741 RESID 523 (Q): CA 58.567 58.567 58.610 -0.043 RESID 523 (Q): CB 27.611 27.611 28.328 -0.717 RESID 523 (Q): H 7.976 7.976 8.122 -0.146 RESID 524 (S): N 117.810 117.810 115.844 1.966 RESID 524 (S): C 175.679 175.679 175.832 -0.153 RESID 524 (S): CA 62.046 62.046 60.911 1.135 RESID 524 (S): CB 63.015 63.015 63.057 -0.042 RESID 524 (S): H 8.311 8.311 8.464 -0.153 RESID 525 (A): N 119.017 119.017 120.358 -1.341 RESID 525 (A): HA 4.307 4.307 4.304 0.003 RESID 525 (A): C 176.838 176.838 177.918 -1.080 RESID 525 (A): CA 52.205 52.205 52.301 -0.096 RESID 525 (A): CB 19.912 19.912 19.107 0.805 RESID 525 (A): H 8.322 8.322 7.148 1.174 RESID 526 (G): N 105.650 105.650 106.424 -0.774 RESID 526 (G): C 176.606 176.606 175.368 1.238 RESID 526 (G): CA 46.361 46.361 45.690 0.672 RESID 526 (G): H 7.749 7.749 7.813 -0.064 RESID 527 (L): N 118.441 118.441 118.577 -0.136 RESID 527 (L): HA 4.452 4.452 4.519 -0.067 RESID 527 (L): C 175.786 175.786 177.401 -1.615 RESID 527 (L): CA 54.774 54.774 54.027 0.747 RESID 527 (L): CB 45.162 45.162 40.789 4.373 RESID 527 (L): H 8.100 8.100 7.893 0.207 RESID 528 (T): N 117.975 117.975 116.747 1.228 RESID 528 (T): HA 3.539 3.539 3.860 -0.321 RESID 528 (T): C 175.468 175.468 176.439 -0.971 RESID 528 (T): CA 66.819 66.819 66.885 -0.066 RESID 528 (T): CB 68.696 68.696 68.263 0.433 RESID 528 (T): H 7.584 7.584 8.058 -0.474 RESID 529 (E): N 117.727 117.727 120.377 -2.650 RESID 529 (E): HA 3.986 3.986 4.052 -0.066 RESID 529 (E): C 179.348 179.348 178.217 1.131 RESID 529 (E): CA 59.738 59.738 59.673 0.065 RESID 529 (E): CB 28.596 28.596 29.239 -0.643 RESID 529 (E): H 8.304 8.304 8.538 -0.234 RESID 530 (T): N 116.063 116.063 115.823 0.240 RESID 530 (T): HA 3.758 3.758 3.989 -0.231 RESID 530 (T): C 175.858 175.858 175.952 -0.094 RESID 530 (T): CA 67.207 67.207 66.866 0.341 RESID 530 (T): CB 69.145 69.145 68.446 0.699 RESID 530 (T): H 7.698 7.698 7.224 0.474 RESID 531 (L): N 116.755 116.755 119.377 -2.622 RESID 531 (L): HA 3.921 3.921 4.038 -0.117 RESID 531 (L): C 176.163 176.163 179.080 -2.917 RESID 531 (L): CA 55.681 55.681 55.317 0.364 RESID 531 (L): CB 41.417 41.417 40.133 1.284 RESID 531 (L): H 7.108 7.108 7.436 -0.328 RESID 532 (N): N 118.731 118.731 118.196 0.535 RESID 532 (N): HA 4.973 4.973 4.511 0.462 RESID 532 (N): C 174.820 174.820 175.547 -0.727 RESID 532 (N): CA 52.139 52.139 55.259 -3.120 RESID 532 (N): CB 40.952 40.952 39.103 1.849 RESID 532 (N): H 7.751 7.751 8.300 -0.549 RESID 533 (R): N 119.562 119.562 121.200 -1.638 RESID 533 (R): HA 4.531 4.531 4.358 0.173 RESID 533 (R): C 175.355 175.355 175.417 -0.062 RESID 533 (R): CA 55.591 55.591 56.062 -0.471 RESID 533 (R): CB 32.007 32.007 31.052 0.955 RESID 533 (R): H 7.296 7.296 7.625 -0.329 RESID 534 (E): N 120.049 120.049 125.169 -5.120 RESID 534 (E): HA 4.238 4.238 4.343 -0.105 RESID 534 (E): C 176.281 176.281 176.110 0.171 RESID 534 (E): CA 57.698 57.698 57.206 0.492 RESID 534 (E): CB 29.807 29.807 30.385 -0.578 RESID 534 (E): H 8.508 8.508 8.585 -0.077 RESID 535 (G): N 110.987 110.987 112.430 -1.443 RESID 535 (G): C 170.566 170.566 172.071 -1.505 RESID 535 (G): CA 44.853 44.853 44.997 -0.144 RESID 535 (G): H 7.949 7.949 8.438 -0.489 RESID 536 (V): N 114.744 114.744 118.375 -3.631 RESID 536 (V): HA 4.126 4.126 4.883 -0.757 RESID 536 (V): C 173.026 173.026 173.047 -0.021 RESID 536 (V): CA 59.318 59.318 59.545 -0.227 RESID 536 (V): CB 33.633 33.633 33.261 0.372 RESID 536 (V): H 7.189 7.189 7.690 -0.501 RESID 537 (Y): N 117.326 117.326 121.166 -3.840 RESID 537 (Y): HA 5.187 5.187 5.137 0.050 RESID 537 (Y): C 176.236 176.236 175.132 1.104 RESID 537 (Y): CA 56.755 56.755 56.435 0.320 RESID 537 (Y): CB 42.471 42.471 42.791 -0.320 RESID 537 (Y): H 7.491 7.491 8.225 -0.734 RESID 538 (T): N 117.089 117.089 118.747 -1.658 RESID 538 (T): HA 4.789 4.789 4.927 -0.138 RESID 538 (T): C 173.433 173.433 173.552 -0.119 RESID 538 (T): CA 62.170 62.170 62.179 -0.009 RESID 538 (T): CB 70.774 70.774 69.643 1.131 RESID 538 (T): H 7.902 7.902 8.492 -0.590 RESID 539 (V): N 126.906 126.906 128.299 -1.393 RESID 539 (V): HA 4.523 4.523 4.977 -0.454 RESID 539 (V): C 173.960 173.960 174.633 -0.673 RESID 539 (V): CA 61.184 61.184 60.846 0.338 RESID 539 (V): CB 33.968 33.968 33.072 0.896 RESID 539 (V): H 9.183 9.183 9.034 0.149 RESID 540 (F): N 128.634 128.634 128.247 0.387 RESID 540 (F): HA 5.332 5.332 4.764 0.568 RESID 540 (F): C 173.378 173.378 175.160 -1.782 RESID 540 (F): CA 57.718 57.718 57.807 -0.089 RESID 540 (F): CB 38.255 38.255 39.133 -0.878 RESID 540 (F): H 9.084 9.084 8.616 0.468 RESID 541 (A): N 125.989 125.989 129.888 -3.899 RESID 541 (A): HA 4.499 4.499 4.892 -0.393 RESID 541 (A): CA 49.035 49.035 48.980 0.055 RESID 541 (A): CB 22.804 22.804 19.578 3.226 RESID 541 (A): H 8.572 8.572 8.983 -0.411 RESID 542 (P): HA 5.030 5.030 5.517 -0.487 RESID 542 (P): C 177.796 177.796 177.246 0.550 RESID 542 (P): CA 60.823 60.823 61.959 -1.136 RESID 542 (P): CB 31.462 31.462 32.278 -0.816 RESID 543 (T): N 111.786 111.786 113.411 -1.625 RESID 543 (T): HA 4.423 4.423 4.905 -0.482 RESID 543 (T): C 176.323 176.323 176.803 -0.480 RESID 543 (T): CA 60.816 60.816 59.466 1.350 RESID 543 (T): CB 71.498 71.498 70.411 1.087 RESID 543 (T): H 7.739 7.739 8.221 -0.482 RESID 544 (N): N 118.432 118.432 119.637 -1.205 RESID 544 (N): HA 4.621 4.621 4.744 -0.123 RESID 544 (N): C 177.738 177.738 177.455 0.283 RESID 544 (N): CA 56.092 56.092 56.837 -0.746 RESID 544 (N): CB 37.329 37.329 38.457 -1.128 RESID 544 (N): H 8.679 8.679 8.721 -0.042 RESID 545 (E): N 117.774 117.774 119.421 -1.647 RESID 545 (E): HA 3.800 3.800 4.101 -0.301 RESID 545 (E): C 178.277 178.277 177.529 0.748 RESID 545 (E): CA 60.129 60.129 58.798 1.331 RESID 545 (E): CB 29.254 29.254 28.677 0.577 RESID 545 (E): H 8.213 8.213 8.432 -0.219 RESID 546 (A): N 121.430 121.430 121.666 -0.236 RESID 546 (A): HA 3.965 3.965 4.301 -0.336 RESID 546 (A): C 180.270 180.270 178.863 1.407 RESID 546 (A): CA 54.894 54.894 53.986 0.908 RESID 546 (A): CB 19.469 19.469 18.387 1.082 RESID 546 (A): H 7.344 7.344 7.506 -0.162 RESID 547 (F): N 115.617 115.617 116.364 -0.747 RESID 547 (F): HA 3.923 3.923 4.253 -0.330 RESID 547 (F): C 178.849 178.849 176.662 2.187 RESID 547 (F): CA 61.460 61.460 59.904 1.556 RESID 547 (F): CB 38.400 38.400 38.113 0.287 RESID 547 (F): H 7.128 7.128 7.204 -0.076 RESID 548 (R): N 118.721 118.721 118.684 0.037 RESID 548 (R): C 175.961 175.961 176.442 -0.481 RESID 548 (R): CA 58.359 58.359 56.569 1.790 RESID 548 (R): CB 30.082 30.082 30.530 -0.448 RESID 548 (R): H 8.233 8.233 7.528 0.705 RESID 549 (A): N 118.911 118.911 121.706 -2.795 RESID 549 (A): HA 4.309 4.309 4.317 -0.008 RESID 549 (A): C 178.758 178.758 177.515 1.243 RESID 549 (A): CA 52.405 52.405 52.523 -0.118 RESID 549 (A): CB 18.856 18.856 19.582 -0.726 RESID 549 (A): H 7.166 7.166 7.609 -0.443 RESID 550 (L): N 119.543 119.543 121.023 -1.480 RESID 550 (L): HA 4.541 4.541 4.721 -0.180 RESID 550 (L): CA 53.504 53.504 51.572 1.932 RESID 550 (L): CB 41.195 41.195 42.682 -1.487 RESID 550 (L): H 7.130 7.130 7.280 -0.150 RESID 551 (P): HA 4.780 4.780 4.683 0.097 RESID 551 (P): CA 61.356 61.356 61.598 -0.242 RESID 551 (P): CB 31.589 31.589 31.497 0.092 RESID 552 (P): HA 4.415 4.415 4.269 0.146 RESID 552 (P): CA 65.934 65.934 65.714 0.220 RESID 552 (P): CB 32.117 32.117 32.053 0.064 RESID 553 (R): C 178.861 178.861 179.189 -0.328 RESID 553 (R): CA 59.040 59.040 60.133 -1.093 RESID 553 (R): CB 29.650 29.650 29.683 -0.033 RESID 554 (E): N 120.619 120.619 119.918 0.701 RESID 554 (E): HA 4.569 4.569 4.162 0.407 RESID 554 (E): CA 57.913 57.913 59.657 -1.744 RESID 554 (E): CB 29.799 29.799 28.605 1.194 RESID 554 (E): H 7.713 7.713 8.627 -0.914 RESID 555 (W): N 120.789 120.789 121.088 -0.299 RESID 555 (W): HA 4.790 4.790 4.480 0.310 RESID 555 (W): C 176.837 176.837 178.346 -1.509 RESID 555 (W): CA 59.458 59.458 61.453 -1.995 RESID 555 (W): CB 30.606 30.606 29.736 0.870 RESID 555 (W): H 8.151 8.151 8.000 0.151 RESID 556 (S): N 110.579 110.579 114.251 -3.672 RESID 556 (S): HA 4.169 4.169 4.128 0.041 RESID 556 (S): C 177.169 177.169 176.450 0.719 RESID 556 (S): CA 61.964 61.964 61.707 0.257 RESID 556 (S): H 8.263 8.263 8.846 -0.583 RESID 557 (R): N 122.546 122.546 121.500 1.046 RESID 557 (R): CA 59.314 59.314 58.324 0.990 RESID 557 (R): CB 30.188 30.188 29.876 0.312 RESID 557 (R): H 7.594 7.594 7.169 0.425 RESID 558 (L): N 120.695 120.695 120.208 0.487 RESID 558 (L): HA 3.902 3.902 3.960 -0.058 RESID 558 (L): C 178.293 178.293 179.137 -0.844 RESID 558 (L): CA 57.989 57.989 57.775 0.214 RESID 558 (L): CB 41.974 41.974 41.270 0.704 RESID 558 (L): H 8.143 8.143 7.585 0.558 RESID 559 (L): N 115.713 115.713 115.116 0.597 RESID 559 (L): HA 3.643 3.643 3.916 -0.273 RESID 559 (L): C 178.818 178.818 178.512 0.306 RESID 559 (L): CA 56.773 56.773 56.263 0.510 RESID 559 (L): CB 41.434 41.434 40.428 1.006 RESID 559 (L): H 7.725 7.725 7.642 0.083 RESID 560 (G): N 103.312 103.312 105.515 -2.203 RESID 560 (G): C 173.364 173.364 173.894 -0.530 RESID 560 (G): CA 45.029 45.029 45.244 -0.215 RESID 560 (G): H 7.311 7.311 7.306 0.005 RESID 561 (D): N 122.455 122.455 117.971 4.484 RESID 561 (D): HA 4.847 4.847 4.765 0.082 RESID 561 (D): C 173.909 173.909 175.197 -1.288 RESID 561 (D): CA 52.302 52.302 53.267 -0.965 RESID 561 (D): CB 41.362 41.362 43.434 -2.072 RESID 561 (D): H 7.532 7.532 7.667 -0.135 RESID 562 (A): N 125.643 125.643 126.098 -0.455 RESID 562 (A): HA 4.019 4.019 4.312 -0.293 RESID 562 (A): C 180.109 180.109 179.221 0.888 RESID 562 (A): CA 55.660 55.660 55.014 0.646 RESID 562 (A): CB 18.980 18.980 19.291 -0.311 RESID 562 (A): H 8.372 8.372 8.604 -0.232 RESID 563 (K): N 117.354 117.354 116.441 0.913 RESID 563 (K): HA 4.116 4.116 4.069 0.047 RESID 563 (K): C 179.293 179.293 178.527 0.766 RESID 563 (K): CA 59.459 59.459 58.538 0.921 RESID 563 (K): CB 32.165 32.165 31.451 0.714 RESID 563 (K): H 8.111 8.111 8.052 0.059 RESID 564 (E): N 120.953 120.953 119.808 1.145 RESID 564 (E): HA 4.207 4.207 4.126 0.081 RESID 564 (E): C 179.679 179.679 178.419 1.260 RESID 564 (E): CA 58.683 58.683 58.614 0.069 RESID 564 (E): CB 29.403 29.403 29.383 0.020 RESID 564 (E): H 7.725 7.725 7.716 0.009 RESID 565 (L): N 120.534 120.534 121.285 -0.751 RESID 565 (L): HA 4.117 4.117 3.851 0.266 RESID 565 (L): C 178.692 178.692 178.494 0.198 RESID 565 (L): CA 57.883 57.883 57.638 0.245 RESID 565 (L): CB 40.916 40.916 41.942 -1.026 RESID 565 (L): H 8.668 8.668 8.339 0.329 RESID 566 (A): N 119.170 119.170 119.986 -0.816 RESID 566 (A): HA 3.904 3.904 3.888 0.016 RESID 566 (A): C 179.042 179.042 179.087 -0.045 RESID 566 (A): CA 55.916 55.916 55.145 0.771 RESID 566 (A): CB 17.972 17.972 17.904 0.068 RESID 566 (A): H 8.474 8.474 8.593 -0.119 RESID 567 (N): N 115.725 115.725 116.256 -0.531 RESID 567 (N): HA 4.479 4.479 4.436 0.043 RESID 567 (N): CA 57.014 57.014 56.320 0.694 RESID 567 (N): CB 38.597 38.597 38.332 0.265 RESID 567 (N): H 7.555 7.555 7.571 -0.016 RESID 568 (I): N 118.231 118.231 117.071 1.160 RESID 568 (I): HA 4.125 4.125 4.053 0.072 RESID 568 (I): C 179.766 179.766 178.065 1.701 RESID 568 (I): CA 64.168 64.168 63.381 0.787 RESID 568 (I): CB 38.547 38.547 38.781 -0.234 RESID 568 (I): H 7.832 7.832 7.502 0.330 RESID 569 (L): N 120.962 120.962 122.374 -1.412 RESID 569 (L): HA 4.114 4.114 4.003 0.111 RESID 569 (L): C 179.633 179.633 179.038 0.595 RESID 569 (L): CA 58.463 58.463 58.069 0.394 RESID 569 (L): CB 42.056 42.056 40.993 1.063 RESID 569 (L): H 8.705 8.705 8.196 0.509 RESID 570 (K): N 116.318 116.318 117.858 -1.540 RESID 570 (K): HA 3.933 3.933 4.135 -0.202 RESID 570 (K): C 177.691 177.691 179.025 -1.334 RESID 570 (K): CA 60.750 60.750 58.901 1.849 RESID 570 (K): CB 32.439 32.439 32.352 0.086 RESID 570 (K): H 8.889 8.889 8.243 0.646 RESID 571 (Y): N 119.628 119.628 118.979 0.649 RESID 571 (Y): HA 4.596 4.596 4.492 0.104 RESID 571 (Y): C 171.958 171.958 175.829 -3.871 RESID 571 (Y): CA 59.022 59.022 59.427 -0.405 RESID 571 (Y): CB 38.970 38.970 38.716 0.254 RESID 571 (Y): H 7.557 7.557 8.181 -0.624 RESID 572 (H): N 108.692 108.692 116.067 -7.375 RESID 572 (H): HA 4.206 4.206 4.381 -0.175 RESID 572 (H): C 173.668 173.668 174.519 -0.851 RESID 572 (H): CA 58.880 58.880 58.431 0.449 RESID 572 (H): CB 28.164 28.164 30.071 -1.907 RESID 572 (H): H 7.583 7.583 7.823 -0.240 RESID 573 (I): N 117.585 117.585 118.825 -1.240 RESID 573 (I): HA 5.236 5.236 4.460 0.776 RESID 573 (I): C 175.634 175.634 175.264 0.370 RESID 573 (I): CA 59.501 59.501 60.471 -0.970 RESID 573 (I): CB 40.955 40.955 39.758 1.197 RESID 573 (I): H 7.283 7.283 7.048 0.235 RESID 574 (G): N 111.783 111.783 113.256 -1.473 RESID 574 (G): C 173.914 173.914 175.319 -1.405 RESID 574 (G): CA 43.960 43.960 43.717 0.243 RESID 574 (G): H 10.218 10.218 9.072 1.146 RESID 575 (D): N 120.537 120.537 119.249 1.288 RESID 575 (D): HA 4.759 4.759 4.522 0.237 RESID 575 (D): C 174.756 174.756 175.486 -0.730 RESID 575 (D): CA 53.707 53.707 55.049 -1.342 RESID 575 (D): CB 41.029 41.029 41.468 -0.439 RESID 575 (D): H 8.361 8.361 8.343 0.018 RESID 576 (E): N 114.270 114.270 115.797 -1.527 RESID 576 (E): HA 4.472 4.472 4.493 -0.021 RESID 576 (E): CA 54.500 54.500 53.938 0.562 RESID 576 (E): CB 33.422 33.422 31.916 1.506 RESID 576 (E): H 7.266 7.266 7.687 -0.421 RESID 577 (I): N 120.961 120.961 121.104 -0.143 RESID 577 (I): HA 3.570 3.570 4.738 -1.168 RESID 577 (I): C 174.815 174.815 175.517 -0.702 RESID 577 (I): CA 62.347 62.347 61.100 1.247 RESID 577 (I): CB 38.390 38.390 38.262 0.128 RESID 577 (I): H 8.514 8.514 8.569 -0.055 RESID 578 (L): N 132.660 132.660 131.906 0.754 RESID 578 (L): HA 4.779 4.779 4.711 0.068 RESID 578 (L): C 174.161 174.161 175.328 -1.167 RESID 578 (L): CA 53.881 53.881 53.555 0.326 RESID 578 (L): CB 44.088 44.088 42.990 1.098 RESID 578 (L): H 7.973 7.973 8.911 -0.938 RESID 579 (V): N 118.506 118.506 120.228 -1.722 RESID 579 (V): HA 4.767 4.767 4.395 0.372 RESID 579 (V): C 178.415 178.415 176.923 1.492 RESID 579 (V): CA 59.505 59.505 60.510 -1.005 RESID 579 (V): CB 33.491 33.491 32.648 0.843 RESID 579 (V): H 7.968 7.968 7.997 -0.029 RESID 580 (S): N 121.910 121.910 117.833 4.077 RESID 580 (S): HA 3.828 3.828 4.195 -0.367 RESID 580 (S): C 177.014 177.014 175.682 1.332 RESID 580 (S): CA 62.856 62.856 62.152 0.704 RESID 580 (S): CB 62.118 62.118 63.029 -0.911 RESID 580 (S): H 11.091 11.091 9.311 1.780 RESID 581 (G): N 107.507 107.507 105.462 2.045 RESID 581 (G): C 174.753 174.753 175.212 -0.459 RESID 581 (G): CA 45.933 45.933 45.689 0.244 RESID 581 (G): H 8.283 8.283 8.366 -0.083 RESID 582 (G): N 107.844 107.844 108.376 -0.532 RESID 582 (G): C 174.383 174.383 174.836 -0.453 RESID 582 (G): CA 44.437 44.437 44.280 0.157 RESID 582 (G): H 8.244 8.244 7.815 0.429 RESID 583 (I): N 120.981 120.981 124.632 -3.651 RESID 583 (I): HA 3.820 3.820 3.756 0.064 RESID 583 (I): C 175.634 175.634 175.518 0.116 RESID 583 (I): CA 62.879 62.879 62.898 -0.019 RESID 583 (I): CB 39.028 39.028 36.781 2.247 RESID 583 (I): H 7.307 7.307 7.635 -0.328 RESID 584 (G): N 112.078 112.078 114.184 -2.106 RESID 584 (G): C 173.113 173.113 174.044 -0.931 RESID 584 (G): CA 45.639 45.639 44.547 1.093 RESID 584 (G): H 7.953 7.953 7.660 0.293 RESID 585 (A): N 125.109 125.109 122.520 2.589 RESID 585 (A): HA 4.312 4.312 4.228 0.084 RESID 585 (A): C 177.336 177.336 176.800 0.536 RESID 585 (A): CA 54.080 54.080 54.700 -0.620 RESID 585 (A): CB 19.745 19.745 19.387 0.358 RESID 585 (A): H 8.295 8.295 8.339 -0.044 RESID 586 (L): N 118.488 118.488 116.688 1.800 RESID 586 (L): HA 4.716 4.716 5.405 -0.689 RESID 586 (L): C 175.578 175.578 174.906 0.672 RESID 586 (L): CA 56.100 56.100 54.572 1.528 RESID 586 (L): CB 43.651 43.651 44.766 -1.115 RESID 586 (L): H 7.801 7.801 7.675 0.126 RESID 587 (V): N 127.976 127.976 126.347 1.629 RESID 587 (V): HA 4.308 4.308 4.528 -0.220 RESID 587 (V): C 174.142 174.142 174.086 0.056 RESID 587 (V): CA 61.428 61.428 60.744 0.684 RESID 587 (V): CB 35.784 35.784 35.284 0.500 RESID 587 (V): H 9.510 9.510 9.121 0.389 RESID 588 (R): N 125.359 125.359 127.507 -2.148 RESID 588 (R): HA 5.257 5.257 5.254 0.003 RESID 588 (R): C 175.003 175.003 174.833 0.170 RESID 588 (R): CA 54.807 54.807 54.003 0.804 RESID 588 (R): H 8.622 8.622 8.509 0.113 RESID 589 (L): N 127.862 127.862 126.739 1.123 RESID 589 (L): HA 4.572 4.572 4.654 -0.082 RESID 589 (L): C 174.955 174.955 175.524 -0.569 RESID 589 (L): CA 53.115 53.115 53.791 -0.676 RESID 589 (L): CB 46.021 46.021 45.537 0.484 RESID 589 (L): H 8.830 8.830 8.777 0.053 RESID 590 (K): N 129.215 129.215 124.939 4.276 RESID 590 (K): HA 4.062 4.062 4.777 -0.715 RESID 590 (K): C 174.635 174.635 176.880 -2.245 RESID 590 (K): CA 58.307 58.307 55.779 2.528 RESID 590 (K): CB 32.514 32.514 33.446 -0.932 RESID 590 (K): H 9.429 9.429 8.814 0.615 RESID 591 (S): N 121.512 121.512 117.018 4.494 RESID 591 (S): HA 5.581 5.581 5.190 0.391 RESID 591 (S): C 178.007 178.007 175.566 2.441 RESID 591 (S): CA 58.234 58.234 56.545 1.689 RESID 591 (S): CB 67.287 67.287 65.612 1.675 RESID 591 (S): H 7.995 7.995 8.593 -0.598 RESID 592 (L): N 121.124 121.124 120.282 0.842 RESID 592 (L): HA 4.300 4.300 4.285 0.015 RESID 592 (L): C 178.518 178.518 178.583 -0.065 RESID 592 (L): CA 57.245 57.245 57.210 0.035 RESID 592 (L): CB 41.313 41.313 41.873 -0.560 RESID 592 (L): H 9.336 9.336 8.483 0.853 RESID 593 (Q): N 118.739 118.739 117.682 1.057 RESID 593 (Q): HA 4.249 4.249 4.201 0.048 RESID 593 (Q): C 176.082 176.082 177.110 -1.028 RESID 593 (Q): CA 56.540 56.540 57.367 -0.827 RESID 593 (Q): CB 27.654 27.654 29.929 -2.275 RESID 593 (Q): H 7.491 7.491 7.793 -0.302 RESID 594 (G): N 109.382 109.382 106.204 3.178 RESID 594 (G): C 174.393 174.393 173.600 0.793 RESID 594 (G): CA 45.457 45.457 44.750 0.707 RESID 594 (G): H 7.631 7.631 7.946 -0.315 RESID 595 (D): N 121.087 121.087 122.118 -1.031 RESID 595 (D): HA 4.863 4.863 4.773 0.090 RESID 595 (D): C 177.273 177.273 174.544 2.729 RESID 595 (D): CA 54.520 54.520 53.555 0.965 RESID 595 (D): CB 41.277 41.277 43.104 -1.827 RESID 595 (D): H 8.650 8.650 8.231 0.419 RESID 596 (K): N 119.713 119.713 117.934 1.779 RESID 596 (K): HA 5.025 5.025 5.057 -0.032 RESID 596 (K): C 176.566 176.566 176.243 0.323 RESID 596 (K): CA 56.274 56.274 54.934 1.340 RESID 596 (K): CB 33.771 33.771 34.425 -0.654 RESID 596 (K): H 9.028 9.028 8.334 0.694 RESID 597 (L): N 125.754 125.754 125.557 0.197 RESID 597 (L): HA 4.398 4.398 4.808 -0.410 RESID 597 (L): C 176.144 176.144 176.900 -0.756 RESID 597 (L): CA 53.899 53.899 54.154 -0.255 RESID 597 (L): CB 45.148 45.148 42.246 2.902 RESID 597 (L): H 9.336 9.336 9.280 0.056 RESID 598 (E): N 121.101 121.101 125.792 -4.691 RESID 598 (E): HA 4.662 4.662 4.420 0.242 RESID 598 (E): C 175.132 175.132 175.580 -0.448 RESID 598 (E): CA 55.714 55.714 55.849 -0.134 RESID 598 (E): CB 30.542 30.542 29.453 1.089 RESID 598 (E): H 8.368 8.368 9.542 -1.174 RESID 599 (V): N 130.595 130.595 126.949 3.646 RESID 599 (V): HA 5.046 5.046 5.048 -0.002 RESID 599 (V): C 173.759 173.759 175.136 -1.377 RESID 599 (V): CA 61.081 61.081 60.858 0.223 RESID 599 (V): CB 32.873 32.873 32.520 0.353 RESID 599 (V): H 9.337 9.337 8.562 0.775 RESID 600 (S): N 119.887 119.887 121.326 -1.439 RESID 600 (S): HA 4.943 4.943 5.048 -0.105 RESID 600 (S): C 171.934 171.934 171.983 -0.049 RESID 600 (S): CA 56.540 56.540 57.292 -0.752 RESID 600 (S): CB 67.405 67.405 65.820 1.585 RESID 600 (S): H 9.033 9.033 9.106 -0.073 RESID 601 (L): N 123.007 123.007 128.607 -5.600 RESID 601 (L): HA 5.047 5.047 5.160 -0.113 RESID 601 (L): C 175.767 175.767 174.594 1.173 RESID 601 (L): CA 54.324 54.324 54.120 0.204 RESID 601 (L): CB 45.374 45.374 44.706 0.668 RESID 601 (L): H 7.930 7.930 8.948 -1.018 RESID 602 (K): N 126.480 126.480 127.521 -1.041 RESID 602 (K): HA 4.457 4.457 4.598 -0.141 RESID 602 (K): CA 55.707 55.707 55.697 0.010 RESID 602 (K): CB 35.032 35.032 34.147 0.885 RESID 602 (K): H 8.335 8.335 8.940 -0.605 RESID 603 (N): HA 4.296 4.296 4.395 -0.099 RESID 603 (N): C 174.156 174.156 174.594 -0.438 RESID 603 (N): CA 54.724 54.724 53.951 0.773 RESID 603 (N): CB 37.168 37.168 37.784 -0.616 RESID 604 (N): N 108.763 108.763 112.205 -3.442 RESID 604 (N): HA 4.167 4.167 4.323 -0.156 RESID 604 (N): C 173.754 173.754 173.912 -0.158 RESID 604 (N): CA 55.146 55.146 54.527 0.619 RESID 604 (N): CB 38.249 38.249 38.228 0.021 RESID 604 (N): H 8.682 8.682 8.500 0.182 RESID 605 (V): N 121.612 121.612 121.439 0.173 RESID 605 (V): HA 4.285 4.285 4.064 0.221 RESID 605 (V): C 176.332 176.332 175.602 0.730 RESID 605 (V): CA 62.112 62.112 62.596 -0.484 RESID 605 (V): CB 34.425 34.425 32.160 2.264 RESID 605 (V): H 7.906 7.906 7.484 0.422 RESID 606 (V): N 133.233 133.233 129.612 3.621 RESID 606 (V): HA 4.615 4.615 4.651 -0.036 RESID 606 (V): C 174.697 174.697 175.849 -1.152 RESID 606 (V): CA 61.712 61.712 62.270 -0.558 RESID 606 (V): CB 32.254 32.254 32.878 -0.624 RESID 606 (V): H 9.422 9.422 8.596 0.826 RESID 607 (S): N 120.829 120.829 122.822 -1.993 RESID 607 (S): HA 5.360 5.360 5.233 0.127 RESID 607 (S): C 171.938 171.938 172.513 -0.575 RESID 607 (S): CA 57.031 57.031 57.307 -0.276 RESID 607 (S): CB 66.490 66.490 66.255 0.235 RESID 607 (S): H 9.113 9.113 9.234 -0.121 RESID 608 (V): N 121.130 121.130 121.834 -0.704 RESID 608 (V): HA 4.797 4.797 4.578 0.219 RESID 608 (V): C 173.930 173.930 174.288 -0.358 RESID 608 (V): CA 57.351 57.351 60.106 -2.755 RESID 608 (V): CB 33.964 33.964 33.551 0.413 RESID 608 (V): H 9.120 9.120 8.901 0.219 RESID 609 (N): N 128.284 128.284 126.248 2.036 RESID 609 (N): HA 4.271 4.271 4.331 -0.060 RESID 609 (N): C 175.369 175.369 174.899 0.470 RESID 609 (N): CA 54.004 54.004 54.477 -0.473 RESID 609 (N): CB 35.927 35.927 36.638 -0.711 RESID 609 (N): H 9.777 9.777 9.175 0.602 RESID 610 (K): N 107.711 107.711 113.496 -5.785 RESID 610 (K): HA 3.660 3.660 3.977 -0.317 RESID 610 (K): C 175.573 175.573 175.550 0.023 RESID 610 (K): CA 58.404 58.404 57.981 0.423 RESID 610 (K): CB 30.549 30.549 32.010 -1.461 RESID 610 (K): H 8.290 8.290 7.979 0.311 RESID 611 (E): N 125.822 125.822 120.799 5.023 RESID 611 (E): HA 4.763 4.763 4.638 0.125 RESID 611 (E): CA 52.981 52.981 53.759 -0.778 RESID 611 (E): CB 29.509 29.509 29.919 -0.410 RESID 611 (E): H 8.595 8.595 7.508 1.087 RESID 612 (P): HA 4.682 4.682 4.671 0.011 RESID 612 (P): C 177.310 177.310 176.222 1.088 RESID 612 (P): CA 62.649 62.649 62.868 -0.219 RESID 612 (P): CB 32.139 32.139 32.129 0.010 RESID 613 (V): N 124.773 124.773 122.433 2.340 RESID 613 (V): HA 4.274 4.274 4.211 0.063 RESID 613 (V): C 176.558 176.558 176.004 0.554 RESID 613 (V): CA 62.350 62.350 61.480 0.870 RESID 613 (V): CB 32.473 32.473 32.993 -0.520 RESID 613 (V): H 9.214 9.214 8.700 0.514 RESID 614 (A): N 132.583 132.583 130.895 1.688 RESID 614 (A): HA 4.321 4.321 4.418 -0.097 RESID 614 (A): C 178.354 178.354 177.537 0.817 RESID 614 (A): CA 53.995 53.995 53.296 0.699 RESID 614 (A): CB 19.616 19.616 19.983 -0.367 RESID 614 (A): H 8.935 8.935 9.076 -0.141 RESID 615 (E): N 115.172 115.172 118.179 -3.007 RESID 615 (E): HA 4.866 4.866 4.833 0.033 RESID 615 (E): CA 53.432 53.432 52.485 0.947 RESID 615 (E): CB 31.554 31.554 30.570 0.984 RESID 615 (E): H 6.867 6.867 7.928 -1.061 RESID 616 (P): HA 5.651 5.651 4.710 0.941 RESID 616 (P): C 177.099 177.099 176.802 0.297 RESID 616 (P): CA 61.960 61.960 63.236 -1.276 RESID 616 (P): CB 33.618 33.618 32.440 1.178 RESID 617 (D): N 114.290 114.290 117.736 -3.446 RESID 617 (D): HA 3.881 3.881 4.106 -0.225 RESID 617 (D): C 174.967 174.967 176.364 -1.397 RESID 617 (D): CA 54.921 54.921 55.146 -0.225 RESID 617 (D): CB 37.857 37.857 40.454 -2.597 RESID 617 (D): H 9.727 9.727 7.808 1.919 RESID 618 (I): N 121.048 121.048 119.676 1.372 RESID 618 (I): HA 4.037 4.037 4.115 -0.078 RESID 618 (I): C 175.869 175.869 175.297 0.572 RESID 618 (I): CA 62.807 62.807 60.862 1.945 RESID 618 (I): CB 36.618 36.618 36.811 -0.193 RESID 618 (I): H 8.750 8.750 8.395 0.355 RESID 619 (M): N 125.674 125.674 126.516 -0.842 RESID 619 (M): HA 4.601 4.601 4.510 0.091 RESID 619 (M): C 174.817 174.817 175.732 -0.915 RESID 619 (M): CA 54.936 54.936 55.791 -0.855 RESID 619 (M): CB 31.313 31.313 33.120 -1.807 RESID 619 (M): H 8.080 8.080 8.036 0.044 RESID 620 (A): N 122.849 122.849 128.907 -6.058 RESID 620 (A): HA 4.902 4.902 4.662 0.240 RESID 620 (A): C 177.908 177.908 178.140 -0.232 RESID 620 (A): CA 49.986 49.986 50.642 -0.656 RESID 620 (A): CB 23.115 23.115 21.056 2.059 RESID 620 (A): H 8.377 8.377 8.653 -0.276 RESID 621 (T): N 111.104 111.104 111.593 -0.489 RESID 621 (T): HA 4.051 4.051 4.173 -0.122 RESID 621 (T): C 176.320 176.320 175.454 0.866 RESID 621 (T): CA 64.524 64.524 64.556 -0.033 RESID 621 (T): CB 68.391 68.391 69.105 -0.714 RESID 621 (T): H 9.183 9.183 8.522 0.661 RESID 622 (N): N 117.445 117.445 118.095 -0.650 RESID 622 (N): HA 5.030 5.030 5.164 -0.134 RESID 622 (N): C 173.263 173.263 174.653 -1.390 RESID 622 (N): CA 51.203 51.203 53.203 -2.000 RESID 622 (N): CB 37.076 37.076 39.080 -2.004 RESID 622 (N): H 7.969 7.969 8.312 -0.343 RESID 623 (G): N 102.705 102.705 106.088 -3.383 RESID 623 (G): C 169.925 169.925 171.636 -1.711 RESID 623 (G): CA 46.709 46.709 44.950 1.759 RESID 623 (G): H 6.921 6.921 7.267 -0.346 RESID 624 (V): N 119.913 119.913 119.010 0.903 RESID 624 (V): HA 4.877 4.877 4.536 0.341 RESID 624 (V): C 170.887 170.887 173.333 -2.446 RESID 624 (V): CA 58.527 58.527 59.679 -1.152 RESID 624 (V): CB 34.967 34.967 36.066 -1.099 RESID 624 (V): H 8.485 8.485 8.161 0.324 RESID 625 (V): N 127.599 127.599 127.323 0.276 RESID 625 (V): HA 4.619 4.619 4.915 -0.296 RESID 625 (V): C 172.882 172.882 174.172 -1.290 RESID 625 (V): CA 60.534 60.534 60.156 0.378 RESID 625 (V): CB 34.184 34.184 34.894 -0.710 RESID 625 (V): H 9.106 9.106 8.638 0.468 RESID 626 (H): N 124.292 124.292 124.701 -0.409 RESID 626 (H): HA 5.494 5.494 5.137 0.357 RESID 626 (H): C 175.629 175.629 174.696 0.933 RESID 626 (H): CA 53.247 53.247 54.054 -0.807 RESID 626 (H): CB 34.369 34.369 32.566 1.803 RESID 626 (H): H 8.754 8.754 8.599 0.155 RESID 627 (V): N 124.493 124.493 126.610 -2.117 RESID 627 (V): HA 4.512 4.512 4.556 -0.044 RESID 627 (V): C 176.349 176.349 175.502 0.847 RESID 627 (V): CA 64.730 64.730 63.941 0.789 RESID 627 (V): CB 32.980 32.980 31.633 1.347 RESID 627 (V): H 8.812 8.812 8.857 -0.045 RESID 628 (I): N 121.077 121.077 122.791 -1.714 RESID 628 (I): HA 5.118 5.118 4.879 0.239 RESID 628 (I): C 175.190 175.190 176.307 -1.117 RESID 628 (I): CA 60.217 60.217 59.271 0.946 RESID 628 (I): CB 42.539 42.539 41.337 1.202 RESID 628 (I): H 8.629 8.629 9.125 -0.496 RESID 629 (T): N 108.406 108.406 112.333 -3.927 RESID 629 (T): HA 4.671 4.671 4.441 0.230 RESID 629 (T): C 172.980 172.980 173.971 -0.991 RESID 629 (T): CA 61.381 61.381 61.547 -0.166 RESID 629 (T): CB 68.784 68.784 69.261 -0.477 RESID 629 (T): H 9.368 9.368 8.764 0.604 RESID 630 (N): N 117.533 117.533 118.578 -1.045 RESID 630 (N): HA 4.754 4.754 4.912 -0.158 RESID 630 (N): C 172.493 172.493 173.800 -1.307 RESID 630 (N): CA 52.575 52.575 52.379 0.196 RESID 630 (N): CB 43.079 43.079 41.871 1.208 RESID 630 (N): H 7.355 7.355 7.578 -0.223 RESID 631 (V): N 117.886 117.886 120.850 -2.964 RESID 631 (V): HA 3.914 3.914 4.459 -0.545 RESID 631 (V): C 176.909 176.909 175.378 1.531 RESID 631 (V): CA 62.424 62.424 61.593 0.831 RESID 631 (V): CB 32.453 32.453 33.499 -1.046 RESID 631 (V): H 8.087 8.087 8.278 -0.191 RESID 632 (L): N 130.948 130.948 123.726 7.222 RESID 632 (L): HA 4.220 4.220 4.723 -0.503 RESID 632 (L): CA 55.468 55.468 53.898 1.570 RESID 632 (L): H 10.937 10.937 8.745 2.192 RESID 633 (Q): N 118.157 118.157 122.802 -4.645 RESID 633 (Q): HA 4.361 4.361 4.606 -0.245 RESID 633 (Q): CA 55.043 55.043 54.876 0.167 RESID 633 (Q): CB 31.449 31.449 29.828 1.621 RESID 633 (Q): H 7.992 7.992 8.633 -0.641 N HA C CA CB H RESID 503 (G): -0.113 ----- 0.153 0.214 ----- -0.879 RESID 504 (T): -0.057 0.011 -0.167 1.964 1.805 1.356 RESID 505 (V): -2.044 -0.332 -0.789 -0.153 0.517 0.647 RESID 506 (M): -4.059 0.251 0.204 -2.143 -1.163 -0.694 RESID 507 (D): 0.247 -0.168 1.318 0.438 -0.272 -0.234 RESID 508 (V): 1.836 0.012 1.259 -0.533 -0.107 -0.070 RESID 509 (L): -0.407 -0.312 0.238 0.331 0.461 0.417 RESID 510 (K): -3.775 -0.149 -0.792 0.323 0.457 0.256 RESID 511 (G): -1.110 ----- -0.892 0.657 ----- -0.418 RESID 512 (D): 0.011 0.253 ----- -0.745 0.267 -0.261 RESID 513 (N): ----- -0.035 -0.106 0.744 -0.368 ----- RESID 514 (R): 0.889 -0.142 0.258 -0.242 0.737 -0.214 RESID 515 (F): -4.087 0.616 0.190 0.909 -0.002 -0.038 RESID 516 (S): -1.760 -0.154 2.408 0.747 -1.164 -0.052 RESID 517 (M): 3.352 -0.252 0.173 1.911 0.026 0.837 RESID 518 (L): 1.878 -0.145 0.563 0.205 -0.569 0.627 RESID 519 (V): 0.232 -0.176 0.066 1.256 0.438 1.183 RESID 520 (A): 1.136 0.298 1.697 0.211 -0.362 0.156 RESID 521 (A): 1.409 0.051 -1.319 0.006 -0.259 0.788 RESID 522 (I): 2.304 -0.331 0.219 1.305 0.979 0.777 RESID 523 (Q): -2.700 0.089 0.741 -0.043 -0.717 -0.146 RESID 524 (S): 1.966 ----- -0.153 1.135 -0.042 -0.153 RESID 525 (A): -1.341 0.003 -1.080 -0.096 0.805 1.174 RESID 526 (G): -0.774 ----- 1.238 0.672 ----- -0.064 RESID 527 (L): -0.136 -0.067 -1.615 0.747 4.373 0.207 RESID 528 (T): 1.228 -0.321 -0.971 -0.066 0.433 -0.474 RESID 529 (E): -2.650 -0.066 1.131 0.065 -0.643 -0.234 RESID 530 (T): 0.240 -0.231 -0.094 0.341 0.699 0.474 RESID 531 (L): -2.622 -0.117 -2.917 0.364 1.284 -0.328 RESID 532 (N): 0.535 0.462 -0.727 -3.120 1.849 -0.549 RESID 533 (R): -1.638 0.173 -0.062 -0.471 0.955 -0.329 RESID 534 (E): -5.120 -0.105 0.171 0.492 -0.578 -0.077 RESID 535 (G): -1.443 ----- -1.505 -0.144 ----- -0.489 RESID 536 (V): -3.631 -0.757 -0.021 -0.227 0.372 -0.501 RESID 537 (Y): -3.840 0.050 1.104 0.320 -0.320 -0.734 RESID 538 (T): -1.658 -0.138 -0.119 -0.009 1.131 -0.590 RESID 539 (V): -1.393 -0.454 -0.673 0.338 0.896 0.149 RESID 540 (F): 0.387 0.568 -1.782 -0.089 -0.878 0.468 RESID 541 (A): -3.899 -0.393 ----- 0.055 3.226 -0.411 RESID 542 (P): ----- -0.487 0.550 -1.136 -0.816 ----- RESID 543 (T): -1.625 -0.482 -0.480 1.350 1.087 -0.482 RESID 544 (N): -1.205 -0.123 0.283 -0.746 -1.128 -0.042 RESID 545 (E): -1.647 -0.301 0.748 1.331 0.577 -0.219 RESID 546 (A): -0.236 -0.336 1.407 0.908 1.082 -0.162 RESID 547 (F): -0.747 -0.330 2.187 1.556 0.287 -0.076 RESID 548 (R): 0.037 ----- -0.481 1.790 -0.448 0.705 RESID 549 (A): -2.795 -0.008 1.243 -0.118 -0.726 -0.443 RESID 550 (L): -1.480 -0.180 ----- 1.932 -1.487 -0.150 RESID 551 (P): ----- 0.097 ----- -0.242 0.092 ----- RESID 552 (P): ----- 0.146 ----- 0.220 0.064 ----- RESID 553 (R): ----- ----- -0.328 -1.093 -0.033 ----- RESID 554 (E): 0.701 0.407 ----- -1.744 1.194 -0.914 RESID 555 (W): -0.299 0.310 -1.509 -1.995 0.870 0.151 RESID 556 (S): -3.672 0.041 0.719 0.257 ----- -0.583 RESID 557 (R): 1.046 ----- ----- 0.990 0.312 0.425 RESID 558 (L): 0.487 -0.058 -0.844 0.214 0.704 0.558 RESID 559 (L): 0.597 -0.273 0.306 0.510 1.006 0.083 RESID 560 (G): -2.203 ----- -0.530 -0.215 ----- 0.005 RESID 561 (D): 4.484 0.082 -1.288 -0.965 -2.072 -0.135 RESID 562 (A): -0.455 -0.293 0.888 0.646 -0.311 -0.232 RESID 563 (K): 0.913 0.047 0.766 0.921 0.714 0.059 RESID 564 (E): 1.145 0.081 1.260 0.069 0.020 0.009 RESID 565 (L): -0.751 0.266 0.198 0.245 -1.026 0.329 RESID 566 (A): -0.816 0.016 -0.045 0.771 0.068 -0.119 RESID 567 (N): -0.531 0.043 ----- 0.694 0.265 -0.016 RESID 568 (I): 1.160 0.072 1.701 0.787 -0.234 0.330 RESID 569 (L): -1.412 0.111 0.595 0.394 1.063 0.509 RESID 570 (K): -1.540 -0.202 -1.334 1.849 0.086 0.646 RESID 571 (Y): 0.649 0.104 -3.871 -0.405 0.254 -0.624 RESID 572 (H): -7.375 -0.175 -0.851 0.449 -1.907 -0.240 RESID 573 (I): -1.240 0.776 0.370 -0.970 1.197 0.235 RESID 574 (G): -1.473 ----- -1.405 0.243 ----- 1.146 RESID 575 (D): 1.288 0.237 -0.730 -1.342 -0.439 0.018 RESID 576 (E): -1.527 -0.021 ----- 0.562 1.506 -0.421 RESID 577 (I): -0.143 -1.168 -0.702 1.247 0.128 -0.055 RESID 578 (L): 0.754 0.068 -1.167 0.326 1.098 -0.938 RESID 579 (V): -1.722 0.372 1.492 -1.005 0.843 -0.029 RESID 580 (S): 4.077 -0.367 1.332 0.704 -0.911 1.780 RESID 581 (G): 2.045 ----- -0.459 0.244 ----- -0.083 RESID 582 (G): -0.532 ----- -0.453 0.157 ----- 0.429 RESID 583 (I): -3.651 0.064 0.116 -0.019 2.247 -0.328 RESID 584 (G): -2.106 ----- -0.931 1.093 ----- 0.293 RESID 585 (A): 2.589 0.084 0.536 -0.620 0.358 -0.044 RESID 586 (L): 1.800 -0.689 0.672 1.528 -1.115 0.126 RESID 587 (V): 1.629 -0.220 0.056 0.684 0.500 0.389 RESID 588 (R): -2.148 0.003 0.170 0.804 ----- 0.113 RESID 589 (L): 1.123 -0.082 -0.569 -0.676 0.484 0.053 RESID 590 (K): 4.276 -0.715 -2.245 2.528 -0.932 0.615 RESID 591 (S): 4.494 0.391 2.441 1.689 1.675 -0.598 RESID 592 (L): 0.842 0.015 -0.065 0.035 -0.560 0.853 RESID 593 (Q): 1.057 0.048 -1.028 -0.827 -2.275 -0.302 RESID 594 (G): 3.178 ----- 0.793 0.707 ----- -0.315 RESID 595 (D): -1.031 0.090 2.729 0.965 -1.827 0.419 RESID 596 (K): 1.779 -0.032 0.323 1.340 -0.654 0.694 RESID 597 (L): 0.197 -0.410 -0.756 -0.255 2.902 0.056 RESID 598 (E): -4.691 0.242 -0.448 -0.134 1.089 -1.174 RESID 599 (V): 3.646 -0.002 -1.377 0.223 0.353 0.775 RESID 600 (S): -1.439 -0.105 -0.049 -0.752 1.585 -0.073 RESID 601 (L): -5.600 -0.113 1.173 0.204 0.668 -1.018 RESID 602 (K): -1.041 -0.141 ----- 0.010 0.885 -0.605 RESID 603 (N): ----- -0.099 -0.438 0.773 -0.616 ----- RESID 604 (N): -3.442 -0.156 -0.158 0.619 0.021 0.182 RESID 605 (V): 0.173 0.221 0.730 -0.484 2.264 0.422 RESID 606 (V): 3.621 -0.036 -1.152 -0.558 -0.624 0.826 RESID 607 (S): -1.993 0.127 -0.575 -0.276 0.235 -0.121 RESID 608 (V): -0.704 0.219 -0.358 -2.755 0.413 0.219 RESID 609 (N): 2.036 -0.060 0.470 -0.473 -0.711 0.602 RESID 610 (K): -5.785 -0.317 0.023 0.423 -1.461 0.311 RESID 611 (E): 5.023 0.125 ----- -0.778 -0.410 1.087 RESID 612 (P): ----- 0.011 1.088 -0.219 0.010 ----- RESID 613 (V): 2.340 0.063 0.554 0.870 -0.520 0.514 RESID 614 (A): 1.688 -0.097 0.817 0.699 -0.367 -0.141 RESID 615 (E): -3.007 0.033 ----- 0.947 0.984 -1.061 RESID 616 (P): ----- 0.941 0.297 -1.276 1.178 ----- RESID 617 (D): -3.446 -0.225 -1.397 -0.225 -2.597 1.919 RESID 618 (I): 1.372 -0.078 0.572 1.945 -0.193 0.355 RESID 619 (M): -0.842 0.091 -0.915 -0.855 -1.807 0.044 RESID 620 (A): -6.058 0.240 -0.232 -0.656 2.059 -0.276 RESID 621 (T): -0.489 -0.122 0.866 -0.033 -0.714 0.661 RESID 622 (N): -0.650 -0.134 -1.390 -2.000 -2.004 -0.343 RESID 623 (G): -3.383 ----- -1.711 1.759 ----- -0.346 RESID 624 (V): 0.903 0.341 -2.446 -1.152 -1.099 0.324 RESID 625 (V): 0.276 -0.296 -1.290 0.378 -0.710 0.468 RESID 626 (H): -0.409 0.357 0.933 -0.807 1.803 0.155 RESID 627 (V): -2.117 -0.044 0.847 0.789 1.347 -0.045 RESID 628 (I): -1.714 0.239 -1.117 0.946 1.202 -0.496 RESID 629 (T): -3.927 0.230 -0.991 -0.166 -0.477 0.604 RESID 630 (N): -1.045 -0.158 -1.307 0.196 1.208 -0.223 RESID 631 (V): -2.964 -0.545 1.531 0.831 -1.046 -0.191 RESID 632 (L): 7.222 -0.503 ----- 1.570 ----- 2.192 RESID 633 (Q): -4.645 -0.245 ----- 0.167 1.621 -0.641 DATA CS_STAT_INFO N RMS: 2.531 ppm Count: 123 Average Difference: 0.534 +/- 2.484 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 138 Average Difference: 0.031 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 118 Average Difference: 0.073 +/- 1.109 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 132 Average Difference: -0.210 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 1.153 ppm Count: 118 Average Difference: -0.185 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 123 Average Difference: -0.081 +/- 0.588 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.861 175.861 175.498 0.363 RESID 502 (M): CA 55.905 55.905 55.061 0.844 RESID 502 (M): CB 34.158 34.158 31.255 2.903 RESID 503 (G): N 111.094 111.094 112.378 -1.284 RESID 503 (G): C 173.998 173.998 174.124 -0.126 RESID 503 (G): CA 44.482 44.482 44.639 -0.157 RESID 503 (G): H 8.376 8.376 8.501 -0.125 RESID 504 (T): N 111.539 111.539 113.531 -1.992 RESID 504 (T): HA 4.440 4.440 4.855 -0.415 RESID 504 (T): C 176.360 176.360 176.722 -0.362 RESID 504 (T): CA 61.986 61.986 60.206 1.780 RESID 504 (T): CB 73.034 73.034 70.774 2.260 RESID 504 (T): H 9.233 9.233 8.188 1.045 RESID 505 (V): N 118.212 118.212 120.940 -2.728 RESID 505 (V): HA 3.250 3.250 3.646 -0.396 RESID 505 (V): C 177.264 177.264 178.010 -0.746 RESID 505 (V): CA 67.200 67.200 67.013 0.187 RESID 505 (V): CB 31.657 31.657 30.778 0.879 RESID 505 (V): H 9.918 9.918 9.073 0.845 RESID 506 (M): N 114.107 114.107 118.386 -4.279 RESID 506 (M): HA 4.361 4.361 4.146 0.215 RESID 506 (M): C 178.097 178.097 177.783 0.314 RESID 506 (M): CA 56.075 56.075 57.729 -1.654 RESID 506 (M): CB 30.910 30.910 31.913 -1.003 RESID 506 (M): H 6.975 6.975 7.655 -0.680 RESID 507 (D): N 120.374 120.374 119.844 0.530 RESID 507 (D): HA 4.255 4.255 4.438 -0.183 RESID 507 (D): C 179.824 179.824 178.523 1.301 RESID 507 (D): CA 58.088 58.088 57.661 0.427 RESID 507 (D): CB 40.526 40.526 40.877 -0.351 RESID 507 (D): H 7.430 7.430 7.665 -0.235 RESID 508 (V): N 121.326 121.326 120.723 0.603 RESID 508 (V): HA 3.567 3.567 3.554 0.013 RESID 508 (V): C 179.115 179.115 178.236 0.879 RESID 508 (V): CA 66.131 66.131 66.556 -0.425 RESID 508 (V): CB 31.666 31.666 31.850 -0.184 RESID 508 (V): H 8.174 8.174 8.123 0.051 RESID 509 (L): N 117.258 117.258 118.669 -1.411 RESID 509 (L): HA 4.039 4.039 4.192 -0.153 RESID 509 (L): C 179.091 179.091 178.997 0.094 RESID 509 (L): CA 57.372 57.372 57.968 -0.596 RESID 509 (L): CB 41.839 41.839 41.068 0.771 RESID 509 (L): H 7.896 7.896 7.686 0.210 RESID 510 (K): N 114.824 114.824 116.714 -1.890 RESID 510 (K): HA 3.959 3.959 4.031 -0.072 RESID 510 (K): C 178.021 178.021 178.323 -0.302 RESID 510 (K): CA 59.047 59.047 59.198 -0.151 RESID 510 (K): CB 32.771 32.771 32.234 0.537 RESID 510 (K): H 8.377 8.377 7.928 0.449 RESID 511 (G): N 104.574 104.574 104.991 -0.417 RESID 511 (G): C 172.564 172.564 174.012 -1.448 RESID 511 (G): CA 45.442 45.442 44.587 0.855 RESID 511 (G): H 7.590 7.590 7.540 0.050 RESID 512 (D): N 120.194 120.194 121.017 -0.823 RESID 512 (D): HA 4.992 4.992 4.695 0.297 RESID 512 (D): CA 52.469 52.469 53.371 -0.902 RESID 512 (D): CB 43.985 43.985 42.822 1.163 RESID 512 (D): H 7.074 7.074 7.494 -0.420 RESID 513 (N): HA 4.447 4.447 4.615 -0.168 RESID 513 (N): C 176.709 176.709 176.936 -0.227 RESID 513 (N): CA 55.819 55.819 55.061 0.758 RESID 513 (N): CB 38.100 38.100 38.272 -0.172 RESID 514 (R): N 118.980 118.980 119.302 -0.322 RESID 514 (R): HA 4.139 4.139 4.217 -0.078 RESID 514 (R): C 176.109 176.109 176.325 -0.216 RESID 514 (R): CA 58.061 58.061 56.879 1.182 RESID 514 (R): CB 30.691 30.691 29.484 1.207 RESID 514 (R): H 8.573 8.573 8.138 0.435 RESID 515 (F): N 113.150 113.150 115.651 -2.501 RESID 515 (F): HA 5.793 5.793 5.037 0.756 RESID 515 (F): C 176.420 176.420 176.274 0.146 RESID 515 (F): CA 55.966 55.966 54.972 0.994 RESID 515 (F): CB 38.644 38.644 38.157 0.487 RESID 515 (F): H 7.592 7.592 8.268 -0.676 RESID 516 (S): N 116.649 116.649 118.041 -1.392 RESID 516 (S): HA 4.062 4.062 4.249 -0.187 RESID 516 (S): C 178.631 178.631 176.127 2.504 RESID 516 (S): CA 62.695 62.695 62.272 0.423 RESID 516 (S): CB 62.147 62.147 63.135 -0.988 RESID 516 (S): H 7.527 7.527 7.589 -0.062 RESID 517 (M): N 124.591 124.591 120.781 3.810 RESID 517 (M): HA 4.122 4.122 4.374 -0.252 RESID 517 (M): C 177.503 177.503 177.149 0.354 RESID 517 (M): CA 59.707 59.707 57.896 1.811 RESID 517 (M): CB 32.304 32.304 32.327 -0.023 RESID 517 (M): H 9.271 9.271 7.799 1.472 RESID 518 (L): N 123.039 123.039 120.778 2.261 RESID 518 (L): HA 3.893 3.893 4.069 -0.176 RESID 518 (L): C 178.414 178.414 177.934 0.480 RESID 518 (L): CA 58.118 58.118 58.278 -0.160 RESID 518 (L): CB 41.221 41.221 41.687 -0.466 RESID 518 (L): H 8.587 8.587 7.959 0.628 RESID 519 (V): N 118.518 118.518 119.521 -1.003 RESID 519 (V): HA 3.322 3.322 3.589 -0.267 RESID 519 (V): C 178.032 178.032 178.056 -0.024 RESID 519 (V): CA 67.874 67.874 67.178 0.696 RESID 519 (V): CB 31.600 31.600 30.837 0.763 RESID 519 (V): H 9.070 9.070 7.991 1.079 RESID 520 (A): N 122.534 122.534 121.573 0.961 RESID 520 (A): HA 4.165 4.165 3.868 0.297 RESID 520 (A): C 180.604 180.604 179.097 1.507 RESID 520 (A): CA 55.125 55.125 55.140 -0.015 RESID 520 (A): CB 17.702 17.702 18.023 -0.321 RESID 520 (A): H 7.594 7.594 7.509 0.085 RESID 521 (A): N 123.185 123.185 122.087 1.098 RESID 521 (A): HA 3.945 3.945 3.989 -0.044 RESID 521 (A): C 178.468 178.468 179.742 -1.274 RESID 521 (A): CA 54.905 54.905 55.051 -0.146 RESID 521 (A): CB 17.956 17.956 18.305 -0.350 RESID 521 (A): H 8.549 8.549 7.971 0.578 RESID 522 (I): N 120.269 120.269 118.744 1.525 RESID 522 (I): HA 3.275 3.275 3.523 -0.248 RESID 522 (I): C 178.024 178.024 177.647 0.377 RESID 522 (I): CA 66.015 66.015 65.275 0.740 RESID 522 (I): CB 38.407 38.407 37.749 0.658 RESID 522 (I): H 8.963 8.963 8.386 0.577 RESID 523 (Q): N 118.677 118.677 120.698 -2.021 RESID 523 (Q): HA 4.169 4.169 4.074 0.095 RESID 523 (Q): C 180.200 180.200 178.407 1.793 RESID 523 (Q): CA 58.567 58.567 58.114 0.453 RESID 523 (Q): CB 27.611 27.611 28.310 -0.699 RESID 523 (Q): H 7.976 7.976 8.355 -0.379 RESID 524 (S): N 117.810 117.810 114.783 3.027 RESID 524 (S): C 175.679 175.679 175.899 -0.220 RESID 524 (S): CA 62.046 62.046 60.706 1.340 RESID 524 (S): CB 63.015 63.015 63.185 -0.170 RESID 524 (S): H 8.311 8.311 8.309 0.002 RESID 525 (A): N 119.017 119.017 120.280 -1.263 RESID 525 (A): HA 4.307 4.307 4.194 0.113 RESID 525 (A): C 176.838 176.838 178.086 -1.248 RESID 525 (A): CA 52.205 52.205 52.734 -0.529 RESID 525 (A): CB 19.912 19.912 19.007 0.905 RESID 525 (A): H 8.322 8.322 7.510 0.812 RESID 526 (G): N 105.650 105.650 106.419 -0.769 RESID 526 (G): C 176.606 176.606 175.450 1.156 RESID 526 (G): CA 46.361 46.361 45.782 0.579 RESID 526 (G): H 7.749 7.749 7.695 0.054 RESID 527 (L): N 118.441 118.441 113.774 4.667 RESID 527 (L): HA 4.452 4.452 4.852 -0.400 RESID 527 (L): C 175.786 175.786 177.368 -1.582 RESID 527 (L): CA 54.774 54.774 53.720 1.054 RESID 527 (L): CB 45.162 45.162 40.844 4.317 RESID 527 (L): H 8.100 8.100 7.384 0.716 RESID 528 (T): N 117.975 117.975 117.786 0.189 RESID 528 (T): HA 3.539 3.539 3.867 -0.328 RESID 528 (T): C 175.468 175.468 176.058 -0.590 RESID 528 (T): CA 66.819 66.819 67.416 -0.597 RESID 528 (T): CB 68.696 68.696 68.375 0.321 RESID 528 (T): H 7.584 7.584 8.301 -0.717 RESID 529 (E): N 117.727 117.727 119.533 -1.806 RESID 529 (E): HA 3.986 3.986 4.084 -0.098 RESID 529 (E): C 179.348 179.348 177.827 1.521 RESID 529 (E): CA 59.738 59.738 59.042 0.696 RESID 529 (E): CB 28.596 28.596 28.633 -0.037 RESID 529 (E): H 8.304 8.304 8.709 -0.405 RESID 530 (T): N 116.063 116.063 115.049 1.014 RESID 530 (T): HA 3.758 3.758 4.059 -0.301 RESID 530 (T): C 175.858 175.858 176.338 -0.480 RESID 530 (T): CA 67.207 67.207 65.455 1.752 RESID 530 (T): CB 69.145 69.145 68.922 0.223 RESID 530 (T): H 7.698 7.698 7.529 0.169 RESID 531 (L): N 116.755 116.755 120.616 -3.861 RESID 531 (L): HA 3.921 3.921 3.889 0.032 RESID 531 (L): C 176.163 176.163 178.486 -2.323 RESID 531 (L): CA 55.681 55.681 57.129 -1.448 RESID 531 (L): CB 41.417 41.417 41.335 0.082 RESID 531 (L): H 7.108 7.108 7.406 -0.298 RESID 532 (N): N 118.731 118.731 116.125 2.606 RESID 532 (N): HA 4.973 4.973 4.802 0.171 RESID 532 (N): C 174.820 174.820 174.682 0.138 RESID 532 (N): CA 52.139 52.139 52.814 -0.675 RESID 532 (N): CB 40.952 40.952 38.964 1.988 RESID 532 (N): H 7.751 7.751 8.067 -0.316 RESID 533 (R): N 119.562 119.562 120.936 -1.374 RESID 533 (R): HA 4.531 4.531 4.487 0.044 RESID 533 (R): C 175.355 175.355 175.183 0.172 RESID 533 (R): CA 55.591 55.591 55.189 0.402 RESID 533 (R): CB 32.007 32.007 31.906 0.101 RESID 533 (R): H 7.296 7.296 7.338 -0.042 RESID 534 (E): N 120.049 120.049 123.900 -3.851 RESID 534 (E): HA 4.238 4.238 4.343 -0.105 RESID 534 (E): C 176.281 176.281 176.083 0.198 RESID 534 (E): CA 57.698 57.698 57.519 0.179 RESID 534 (E): CB 29.807 29.807 30.137 -0.330 RESID 534 (E): H 8.508 8.508 8.570 -0.062 RESID 535 (G): N 110.987 110.987 109.775 1.212 RESID 535 (G): C 170.566 170.566 171.960 -1.394 RESID 535 (G): CA 44.853 44.853 44.433 0.420 RESID 535 (G): H 7.949 7.949 8.564 -0.615 RESID 536 (V): N 114.744 114.744 116.998 -2.254 RESID 536 (V): HA 4.126 4.126 4.661 -0.535 RESID 536 (V): C 173.026 173.026 173.754 -0.728 RESID 536 (V): CA 59.318 59.318 60.153 -0.835 RESID 536 (V): CB 33.633 33.633 34.200 -0.567 RESID 536 (V): H 7.189 7.189 7.668 -0.479 RESID 537 (Y): N 117.326 117.326 123.515 -6.189 RESID 537 (Y): HA 5.187 5.187 5.155 0.032 RESID 537 (Y): C 176.236 176.236 174.929 1.307 RESID 537 (Y): CA 56.755 56.755 56.631 0.124 RESID 537 (Y): CB 42.471 42.471 43.097 -0.626 RESID 537 (Y): H 7.491 7.491 8.076 -0.585 RESID 538 (T): N 117.089 117.089 119.923 -2.834 RESID 538 (T): HA 4.789 4.789 4.810 -0.021 RESID 538 (T): C 173.433 173.433 173.719 -0.286 RESID 538 (T): CA 62.170 62.170 62.126 0.044 RESID 538 (T): CB 70.774 70.774 69.538 1.236 RESID 538 (T): H 7.902 7.902 8.447 -0.545 RESID 539 (V): N 126.906 126.906 128.013 -1.107 RESID 539 (V): HA 4.523 4.523 4.667 -0.144 RESID 539 (V): C 173.960 173.960 174.375 -0.415 RESID 539 (V): CA 61.184 61.184 61.249 -0.065 RESID 539 (V): CB 33.968 33.968 32.005 1.963 RESID 539 (V): H 9.183 9.183 9.102 0.081 RESID 540 (F): N 128.634 128.634 128.161 0.473 RESID 540 (F): HA 5.332 5.332 4.727 0.605 RESID 540 (F): C 173.378 173.378 175.038 -1.660 RESID 540 (F): CA 57.718 57.718 57.475 0.243 RESID 540 (F): CB 38.255 38.255 38.597 -0.342 RESID 540 (F): H 9.084 9.084 8.865 0.219 RESID 541 (A): N 125.989 125.989 129.691 -3.702 RESID 541 (A): HA 4.499 4.499 4.765 -0.266 RESID 541 (A): CA 49.035 49.035 48.770 0.265 RESID 541 (A): CB 22.804 22.804 19.182 3.622 RESID 541 (A): H 8.572 8.572 8.813 -0.241 RESID 542 (P): HA 5.030 5.030 5.383 -0.353 RESID 542 (P): C 177.796 177.796 177.450 0.346 RESID 542 (P): CA 60.823 60.823 61.870 -1.046 RESID 542 (P): CB 31.462 31.462 32.578 -1.117 RESID 543 (T): N 111.786 111.786 113.906 -2.120 RESID 543 (T): HA 4.423 4.423 4.605 -0.182 RESID 543 (T): C 176.323 176.323 175.890 0.433 RESID 543 (T): CA 60.816 60.816 60.543 0.273 RESID 543 (T): CB 71.498 71.498 69.947 1.551 RESID 543 (T): H 7.739 7.739 8.527 -0.788 RESID 544 (N): N 118.432 118.432 118.560 -0.128 RESID 544 (N): HA 4.621 4.621 4.443 0.178 RESID 544 (N): C 177.738 177.738 176.521 1.217 RESID 544 (N): CA 56.092 56.092 55.936 0.156 RESID 544 (N): CB 37.329 37.329 38.637 -1.308 RESID 544 (N): H 8.679 8.679 8.363 0.316 RESID 545 (E): N 117.774 117.774 116.375 1.399 RESID 545 (E): HA 3.800 3.800 4.128 -0.328 RESID 545 (E): C 178.277 178.277 176.286 1.991 RESID 545 (E): CA 60.129 60.129 57.917 2.212 RESID 545 (E): CB 29.254 29.254 28.610 0.644 RESID 545 (E): H 8.213 8.213 8.305 -0.092 RESID 546 (A): N 121.430 121.430 120.806 0.624 RESID 546 (A): HA 3.965 3.965 4.170 -0.205 RESID 546 (A): C 180.270 180.270 179.673 0.597 RESID 546 (A): CA 54.894 54.894 53.938 0.956 RESID 546 (A): CB 19.469 19.469 18.706 0.763 RESID 546 (A): H 7.344 7.344 7.001 0.343 RESID 547 (F): N 115.617 115.617 117.707 -2.090 RESID 547 (F): HA 3.923 3.923 3.713 0.210 RESID 547 (F): C 178.849 178.849 175.772 3.077 RESID 547 (F): CA 61.460 61.460 59.152 2.308 RESID 547 (F): CB 38.400 38.400 37.645 0.755 RESID 547 (F): H 7.128 7.128 6.910 0.218 RESID 548 (R): N 118.721 118.721 116.963 1.758 RESID 548 (R): C 175.961 175.961 176.715 -0.754 RESID 548 (R): CA 58.359 58.359 56.294 2.065 RESID 548 (R): CB 30.082 30.082 29.780 0.302 RESID 548 (R): H 8.233 8.233 7.866 0.367 RESID 549 (A): N 118.911 118.911 121.544 -2.633 RESID 549 (A): HA 4.309 4.309 4.276 0.033 RESID 549 (A): C 178.758 178.758 177.606 1.152 RESID 549 (A): CA 52.405 52.405 53.029 -0.624 RESID 549 (A): CB 18.856 18.856 19.247 -0.391 RESID 549 (A): H 7.166 7.166 7.410 -0.244 RESID 550 (L): N 119.543 119.543 120.582 -1.039 RESID 550 (L): HA 4.541 4.541 4.799 -0.258 RESID 550 (L): CA 53.504 53.504 51.893 1.611 RESID 550 (L): CB 41.195 41.195 42.911 -1.716 RESID 550 (L): H 7.130 7.130 7.380 -0.250 RESID 551 (P): HA 4.780 4.780 4.677 0.103 RESID 551 (P): CA 61.356 61.356 62.081 -0.725 RESID 551 (P): CB 31.589 31.589 31.426 0.163 RESID 552 (P): HA 4.415 4.415 4.191 0.224 RESID 552 (P): CA 65.934 65.934 65.892 0.041 RESID 552 (P): CB 32.117 32.117 32.020 0.097 RESID 553 (R): C 178.861 178.861 178.452 0.409 RESID 553 (R): CA 59.040 59.040 59.245 -0.205 RESID 553 (R): CB 29.650 29.650 29.937 -0.287 RESID 554 (E): N 120.619 120.619 118.865 1.754 RESID 554 (E): HA 4.569 4.569 4.216 0.353 RESID 554 (E): CA 57.913 57.913 58.769 -0.856 RESID 554 (E): CB 29.799 29.799 30.118 -0.319 RESID 554 (E): H 7.713 7.713 8.013 -0.300 RESID 555 (W): N 120.789 120.789 121.136 -0.347 RESID 555 (W): HA 4.790 4.790 4.620 0.170 RESID 555 (W): C 176.837 176.837 178.379 -1.542 RESID 555 (W): CA 59.458 59.458 61.480 -2.022 RESID 555 (W): CB 30.606 30.606 30.095 0.511 RESID 555 (W): H 8.151 8.151 8.314 -0.163 RESID 556 (S): N 110.579 110.579 114.974 -4.395 RESID 556 (S): HA 4.169 4.169 4.144 0.025 RESID 556 (S): C 177.169 177.169 176.266 0.903 RESID 556 (S): CA 61.964 61.964 61.570 0.394 RESID 556 (S): H 8.263 8.263 8.638 -0.375 RESID 557 (R): N 122.546 122.546 120.630 1.916 RESID 557 (R): CA 59.314 59.314 58.694 0.620 RESID 557 (R): CB 30.188 30.188 30.054 0.134 RESID 557 (R): H 7.594 7.594 7.776 -0.182 RESID 558 (L): N 120.695 120.695 119.746 0.949 RESID 558 (L): HA 3.902 3.902 3.822 0.080 RESID 558 (L): C 178.293 178.293 179.246 -0.953 RESID 558 (L): CA 57.989 57.989 57.440 0.549 RESID 558 (L): CB 41.974 41.974 41.433 0.541 RESID 558 (L): H 8.143 8.143 7.210 0.933 RESID 559 (L): N 115.713 115.713 115.395 0.318 RESID 559 (L): HA 3.643 3.643 4.024 -0.381 RESID 559 (L): C 178.818 178.818 177.796 1.022 RESID 559 (L): CA 56.773 56.773 55.658 1.115 RESID 559 (L): CB 41.434 41.434 41.743 -0.309 RESID 559 (L): H 7.725 7.725 8.276 -0.551 RESID 560 (G): N 103.312 103.312 105.528 -2.216 RESID 560 (G): C 173.364 173.364 173.950 -0.586 RESID 560 (G): CA 45.029 45.029 45.191 -0.162 RESID 560 (G): H 7.311 7.311 7.270 0.041 RESID 561 (D): N 122.455 122.455 118.135 4.320 RESID 561 (D): HA 4.847 4.847 4.820 0.027 RESID 561 (D): C 173.909 173.909 175.226 -1.317 RESID 561 (D): CA 52.302 52.302 52.752 -0.450 RESID 561 (D): CB 41.362 41.362 43.865 -2.503 RESID 561 (D): H 7.532 7.532 7.622 -0.090 RESID 562 (A): N 125.643 125.643 125.904 -0.261 RESID 562 (A): HA 4.019 4.019 4.082 -0.063 RESID 562 (A): C 180.109 180.109 178.765 1.344 RESID 562 (A): CA 55.660 55.660 55.363 0.297 RESID 562 (A): CB 18.980 18.980 19.259 -0.279 RESID 562 (A): H 8.372 8.372 8.720 -0.348 RESID 563 (K): N 117.354 117.354 116.030 1.324 RESID 563 (K): HA 4.116 4.116 4.100 0.016 RESID 563 (K): C 179.293 179.293 178.576 0.717 RESID 563 (K): CA 59.459 59.459 58.423 1.036 RESID 563 (K): CB 32.165 32.165 31.477 0.688 RESID 563 (K): H 8.111 8.111 8.627 -0.516 RESID 564 (E): N 120.953 120.953 120.310 0.643 RESID 564 (E): HA 4.207 4.207 4.037 0.170 RESID 564 (E): C 179.679 179.679 178.469 1.210 RESID 564 (E): CA 58.683 58.683 58.565 0.118 RESID 564 (E): CB 29.403 29.403 29.257 0.146 RESID 564 (E): H 7.725 7.725 7.628 0.097 RESID 565 (L): N 120.534 120.534 120.832 -0.298 RESID 565 (L): HA 4.117 4.117 3.621 0.496 RESID 565 (L): C 178.692 178.692 178.773 -0.081 RESID 565 (L): CA 57.883 57.883 57.921 -0.038 RESID 565 (L): CB 40.916 40.916 41.731 -0.815 RESID 565 (L): H 8.668 8.668 8.159 0.509 RESID 566 (A): N 119.170 119.170 119.588 -0.418 RESID 566 (A): HA 3.904 3.904 3.815 0.089 RESID 566 (A): C 179.042 179.042 179.492 -0.450 RESID 566 (A): CA 55.916 55.916 55.004 0.912 RESID 566 (A): CB 17.972 17.972 17.836 0.136 RESID 566 (A): H 8.474 8.474 8.421 0.053 RESID 567 (N): N 115.725 115.725 117.348 -1.623 RESID 567 (N): HA 4.479 4.479 4.440 0.039 RESID 567 (N): CA 57.014 57.014 56.287 0.727 RESID 567 (N): CB 38.597 38.597 38.322 0.275 RESID 567 (N): H 7.555 7.555 7.590 -0.035 RESID 568 (I): N 118.231 118.231 118.409 -0.178 RESID 568 (I): HA 4.125 4.125 4.049 0.076 RESID 568 (I): C 179.766 179.766 178.623 1.143 RESID 568 (I): CA 64.168 64.168 63.580 0.588 RESID 568 (I): CB 38.547 38.547 38.537 0.010 RESID 568 (I): H 7.832 7.832 7.445 0.387 RESID 569 (L): N 120.962 120.962 122.332 -1.370 RESID 569 (L): HA 4.114 4.114 3.722 0.392 RESID 569 (L): C 179.633 179.633 178.341 1.292 RESID 569 (L): CA 58.463 58.463 58.063 0.400 RESID 569 (L): CB 42.056 42.056 41.602 0.454 RESID 569 (L): H 8.705 8.705 8.173 0.532 RESID 570 (K): N 116.318 116.318 117.505 -1.187 RESID 570 (K): HA 3.933 3.933 4.108 -0.175 RESID 570 (K): C 177.691 177.691 177.988 -0.297 RESID 570 (K): CA 60.750 60.750 58.501 2.249 RESID 570 (K): CB 32.439 32.439 32.436 0.003 RESID 570 (K): H 8.889 8.889 7.900 0.989 RESID 571 (Y): N 119.628 119.628 118.226 1.402 RESID 571 (Y): HA 4.596 4.596 4.474 0.122 RESID 571 (Y): C 171.958 171.958 175.803 -3.845 RESID 571 (Y): CA 59.022 59.022 59.543 -0.521 RESID 571 (Y): CB 38.970 38.970 38.697 0.273 RESID 571 (Y): H 7.557 7.557 7.906 -0.349 RESID 572 (H): N 108.692 108.692 115.791 -7.099 RESID 572 (H): HA 4.206 4.206 4.498 -0.292 RESID 572 (H): C 173.668 173.668 174.767 -1.099 RESID 572 (H): CA 58.880 58.880 57.188 1.692 RESID 572 (H): CB 28.164 28.164 29.914 -1.750 RESID 572 (H): H 7.583 7.583 7.685 -0.102 RESID 573 (I): N 117.585 117.585 119.903 -2.318 RESID 573 (I): HA 5.236 5.236 4.504 0.732 RESID 573 (I): C 175.634 175.634 175.716 -0.082 RESID 573 (I): CA 59.501 59.501 58.890 0.611 RESID 573 (I): CB 40.955 40.955 36.697 4.258 RESID 573 (I): H 7.283 7.283 7.080 0.203 RESID 574 (G): N 111.783 111.783 113.840 -2.057 RESID 574 (G): C 173.914 173.914 175.873 -1.959 RESID 574 (G): CA 43.960 43.960 44.011 -0.051 RESID 574 (G): H 10.218 10.218 9.132 1.086 RESID 575 (D): N 120.537 120.537 120.477 0.060 RESID 575 (D): HA 4.759 4.759 4.560 0.199 RESID 575 (D): C 174.756 174.756 175.625 -0.869 RESID 575 (D): CA 53.707 53.707 55.413 -1.706 RESID 575 (D): CB 41.029 41.029 41.507 -0.478 RESID 575 (D): H 8.361 8.361 8.700 -0.339 RESID 576 (E): N 114.270 114.270 116.068 -1.798 RESID 576 (E): HA 4.472 4.472 4.544 -0.072 RESID 576 (E): CA 54.500 54.500 54.269 0.231 RESID 576 (E): CB 33.422 33.422 32.162 1.260 RESID 576 (E): H 7.266 7.266 7.604 -0.338 RESID 577 (I): N 120.961 120.961 120.926 0.035 RESID 577 (I): HA 3.570 3.570 4.516 -0.946 RESID 577 (I): C 174.815 174.815 175.548 -0.733 RESID 577 (I): CA 62.347 62.347 61.397 0.950 RESID 577 (I): CB 38.390 38.390 38.282 0.108 RESID 577 (I): H 8.514 8.514 8.526 -0.012 RESID 578 (L): N 132.660 132.660 131.009 1.651 RESID 578 (L): HA 4.779 4.779 4.726 0.053 RESID 578 (L): C 174.161 174.161 175.547 -1.386 RESID 578 (L): CA 53.881 53.881 53.451 0.430 RESID 578 (L): CB 44.088 44.088 43.278 0.810 RESID 578 (L): H 7.973 7.973 8.974 -1.001 RESID 579 (V): N 118.506 118.506 119.664 -1.158 RESID 579 (V): HA 4.767 4.767 4.415 0.352 RESID 579 (V): C 178.415 178.415 176.933 1.482 RESID 579 (V): CA 59.505 59.505 61.000 -1.495 RESID 579 (V): CB 33.491 33.491 33.073 0.418 RESID 579 (V): H 7.968 7.968 8.047 -0.079 RESID 580 (S): N 121.910 121.910 117.648 4.262 RESID 580 (S): HA 3.828 3.828 4.273 -0.445 RESID 580 (S): C 177.014 177.014 176.508 0.506 RESID 580 (S): CA 62.856 62.856 61.633 1.223 RESID 580 (S): CB 62.118 62.118 62.957 -0.839 RESID 580 (S): H 11.091 11.091 9.285 1.806 RESID 581 (G): N 107.507 107.507 107.645 -0.138 RESID 581 (G): C 174.753 174.753 175.026 -0.273 RESID 581 (G): CA 45.933 45.933 45.718 0.215 RESID 581 (G): H 8.283 8.283 8.446 -0.163 RESID 582 (G): N 107.844 107.844 107.870 -0.026 RESID 582 (G): C 174.383 174.383 175.321 -0.938 RESID 582 (G): CA 44.437 44.437 44.107 0.330 RESID 582 (G): H 8.244 8.244 7.841 0.403 RESID 583 (I): N 120.981 120.981 121.395 -0.414 RESID 583 (I): HA 3.820 3.820 3.588 0.232 RESID 583 (I): C 175.634 175.634 177.005 -1.371 RESID 583 (I): CA 62.879 62.879 64.168 -1.289 RESID 583 (I): CB 39.028 39.028 38.256 0.772 RESID 583 (I): H 7.307 7.307 7.363 -0.056 RESID 584 (G): N 112.078 112.078 106.874 5.204 RESID 584 (G): C 173.113 173.113 173.808 -0.695 RESID 584 (G): CA 45.639 45.639 46.884 -1.245 RESID 584 (G): H 7.953 7.953 7.949 0.004 RESID 585 (A): N 125.109 125.109 123.646 1.463 RESID 585 (A): HA 4.312 4.312 4.876 -0.564 RESID 585 (A): C 177.336 177.336 175.802 1.534 RESID 585 (A): CA 54.080 54.080 52.056 2.024 RESID 585 (A): CB 19.745 19.745 21.093 -1.348 RESID 585 (A): H 8.295 8.295 7.906 0.389 RESID 586 (L): N 118.488 118.488 119.845 -1.357 RESID 586 (L): HA 4.716 4.716 5.362 -0.646 RESID 586 (L): C 175.578 175.578 174.748 0.830 RESID 586 (L): CA 56.100 56.100 54.634 1.466 RESID 586 (L): CB 43.651 43.651 44.361 -0.710 RESID 586 (L): H 7.801 7.801 7.656 0.145 RESID 587 (V): N 127.976 127.976 125.750 2.226 RESID 587 (V): HA 4.308 4.308 4.468 -0.160 RESID 587 (V): C 174.142 174.142 174.440 -0.298 RESID 587 (V): CA 61.428 61.428 60.660 0.769 RESID 587 (V): CB 35.784 35.784 34.848 0.936 RESID 587 (V): H 9.510 9.510 9.035 0.475 RESID 588 (R): N 125.359 125.359 126.441 -1.082 RESID 588 (R): HA 5.257 5.257 5.237 0.021 RESID 588 (R): C 175.003 175.003 175.219 -0.216 RESID 588 (R): CA 54.807 54.807 54.833 -0.026 RESID 588 (R): H 8.622 8.622 8.384 0.238 RESID 589 (L): N 127.862 127.862 125.030 2.832 RESID 589 (L): HA 4.572 4.572 4.703 -0.131 RESID 589 (L): C 174.955 174.955 175.161 -0.206 RESID 589 (L): CA 53.115 53.115 53.590 -0.475 RESID 589 (L): CB 46.021 46.021 46.448 -0.427 RESID 589 (L): H 8.830 8.830 8.464 0.366 RESID 590 (K): N 129.215 129.215 126.145 3.070 RESID 590 (K): HA 4.062 4.062 4.623 -0.561 RESID 590 (K): C 174.635 174.635 176.040 -1.405 RESID 590 (K): CA 58.307 58.307 56.760 1.548 RESID 590 (K): CB 32.514 32.514 33.949 -1.435 RESID 590 (K): H 9.429 9.429 8.864 0.565 RESID 591 (S): N 121.512 121.512 117.710 3.802 RESID 591 (S): HA 5.581 5.581 5.319 0.262 RESID 591 (S): C 178.007 178.007 175.480 2.527 RESID 591 (S): CA 58.234 58.234 56.303 1.931 RESID 591 (S): CB 67.287 67.287 66.005 1.282 RESID 591 (S): H 7.995 7.995 8.959 -0.964 RESID 592 (L): N 121.124 121.124 120.381 0.743 RESID 592 (L): HA 4.300 4.300 4.330 -0.030 RESID 592 (L): C 178.518 178.518 179.416 -0.898 RESID 592 (L): CA 57.245 57.245 57.050 0.195 RESID 592 (L): CB 41.313 41.313 42.053 -0.740 RESID 592 (L): H 9.336 9.336 8.518 0.818 RESID 593 (Q): N 118.739 118.739 118.968 -0.229 RESID 593 (Q): HA 4.249 4.249 4.096 0.153 RESID 593 (Q): C 176.082 176.082 177.226 -1.144 RESID 593 (Q): CA 56.540 56.540 57.981 -1.441 RESID 593 (Q): CB 27.654 27.654 29.409 -1.755 RESID 593 (Q): H 7.491 7.491 7.808 -0.317 RESID 594 (G): N 109.382 109.382 105.964 3.418 RESID 594 (G): C 174.393 174.393 173.289 1.104 RESID 594 (G): CA 45.457 45.457 44.590 0.867 RESID 594 (G): H 7.631 7.631 7.900 -0.269 RESID 595 (D): N 121.087 121.087 120.874 0.213 RESID 595 (D): HA 4.863 4.863 5.060 -0.197 RESID 595 (D): C 177.273 177.273 174.146 3.127 RESID 595 (D): CA 54.520 54.520 52.124 2.396 RESID 595 (D): CB 41.277 41.277 44.048 -2.771 RESID 595 (D): H 8.650 8.650 7.763 0.887 RESID 596 (K): N 119.713 119.713 118.985 0.728 RESID 596 (K): HA 5.025 5.025 4.616 0.409 RESID 596 (K): C 176.566 176.566 175.738 0.828 RESID 596 (K): CA 56.274 56.274 55.314 0.960 RESID 596 (K): CB 33.771 33.771 33.988 -0.217 RESID 596 (K): H 9.028 9.028 8.312 0.716 RESID 597 (L): N 125.754 125.754 124.773 0.981 RESID 597 (L): HA 4.398 4.398 4.549 -0.151 RESID 597 (L): C 176.144 176.144 176.479 -0.335 RESID 597 (L): CA 53.899 53.899 54.025 -0.126 RESID 597 (L): CB 45.148 45.148 42.293 2.855 RESID 597 (L): H 9.336 9.336 9.155 0.181 RESID 598 (E): N 121.101 121.101 126.247 -5.146 RESID 598 (E): HA 4.662 4.662 4.336 0.326 RESID 598 (E): C 175.132 175.132 175.237 -0.105 RESID 598 (E): CA 55.714 55.714 55.275 0.439 RESID 598 (E): CB 30.542 30.542 29.057 1.485 RESID 598 (E): H 8.368 8.368 8.405 -0.037 RESID 599 (V): N 130.595 130.595 128.073 2.522 RESID 599 (V): HA 5.046 5.046 4.440 0.606 RESID 599 (V): C 173.759 173.759 175.015 -1.256 RESID 599 (V): CA 61.081 61.081 61.777 -0.696 RESID 599 (V): CB 32.873 32.873 32.720 0.153 RESID 599 (V): H 9.337 9.337 7.881 1.456 RESID 600 (S): N 119.887 119.887 121.259 -1.372 RESID 600 (S): HA 4.943 4.943 5.207 -0.264 RESID 600 (S): C 171.934 171.934 172.532 -0.598 RESID 600 (S): CA 56.540 56.540 55.906 0.635 RESID 600 (S): CB 67.405 67.405 65.856 1.549 RESID 600 (S): H 9.033 9.033 8.866 0.167 RESID 601 (L): N 123.007 123.007 125.005 -1.998 RESID 601 (L): HA 5.047 5.047 5.236 -0.189 RESID 601 (L): C 175.767 175.767 174.575 1.192 RESID 601 (L): CA 54.324 54.324 54.872 -0.548 RESID 601 (L): CB 45.374 45.374 45.814 -0.440 RESID 601 (L): H 7.930 7.930 9.010 -1.080 RESID 602 (K): N 126.480 126.480 128.392 -1.912 RESID 602 (K): HA 4.457 4.457 4.664 -0.207 RESID 602 (K): CA 55.707 55.707 55.664 0.043 RESID 602 (K): CB 35.032 35.032 33.886 1.145 RESID 602 (K): H 8.335 8.335 8.919 -0.584 RESID 603 (N): HA 4.296 4.296 4.455 -0.159 RESID 603 (N): C 174.156 174.156 174.946 -0.790 RESID 603 (N): CA 54.724 54.724 53.776 0.948 RESID 603 (N): CB 37.168 37.168 37.134 0.034 RESID 604 (N): N 108.763 108.763 111.697 -2.934 RESID 604 (N): HA 4.167 4.167 4.278 -0.111 RESID 604 (N): C 173.754 173.754 173.523 0.231 RESID 604 (N): CA 55.146 55.146 54.859 0.287 RESID 604 (N): CB 38.249 38.249 38.262 -0.013 RESID 604 (N): H 8.682 8.682 8.672 0.010 RESID 605 (V): N 121.612 121.612 119.226 2.386 RESID 605 (V): HA 4.285 4.285 4.325 -0.040 RESID 605 (V): C 176.332 176.332 174.138 2.194 RESID 605 (V): CA 62.112 62.112 60.757 1.355 RESID 605 (V): CB 34.425 34.425 34.361 0.064 RESID 605 (V): H 7.906 7.906 7.130 0.776 RESID 606 (V): N 133.233 133.233 130.439 2.794 RESID 606 (V): HA 4.615 4.615 4.950 -0.335 RESID 606 (V): C 174.697 174.697 175.622 -0.925 RESID 606 (V): CA 61.712 61.712 61.413 0.299 RESID 606 (V): CB 32.254 32.254 33.091 -0.837 RESID 606 (V): H 9.422 9.422 8.304 1.118 RESID 607 (S): N 120.829 120.829 123.113 -2.284 RESID 607 (S): HA 5.360 5.360 5.087 0.273 RESID 607 (S): C 171.938 171.938 173.258 -1.320 RESID 607 (S): CA 57.031 57.031 57.445 -0.414 RESID 607 (S): CB 66.490 66.490 63.812 2.678 RESID 607 (S): H 9.113 9.113 9.167 -0.054 RESID 608 (V): N 121.130 121.130 126.113 -4.983 RESID 608 (V): HA 4.797 4.797 4.523 0.274 RESID 608 (V): C 173.930 173.930 174.715 -0.785 RESID 608 (V): CA 57.351 57.351 59.603 -2.252 RESID 608 (V): CB 33.964 33.964 32.769 1.195 RESID 608 (V): H 9.120 9.120 8.953 0.167 RESID 609 (N): N 128.284 128.284 127.377 0.907 RESID 609 (N): HA 4.271 4.271 4.347 -0.076 RESID 609 (N): C 175.369 175.369 174.733 0.636 RESID 609 (N): CA 54.004 54.004 54.552 -0.548 RESID 609 (N): CB 35.927 35.927 36.262 -0.335 RESID 609 (N): H 9.777 9.777 8.956 0.821 RESID 610 (K): N 107.711 107.711 109.789 -2.078 RESID 610 (K): HA 3.660 3.660 3.909 -0.249 RESID 610 (K): C 175.573 175.573 175.858 -0.285 RESID 610 (K): CA 58.404 58.404 58.457 -0.053 RESID 610 (K): CB 30.549 30.549 31.413 -0.864 RESID 610 (K): H 8.290 8.290 8.412 -0.122 RESID 611 (E): N 125.822 125.822 120.589 5.233 RESID 611 (E): HA 4.763 4.763 4.741 0.022 RESID 611 (E): CA 52.981 52.981 53.181 -0.200 RESID 611 (E): CB 29.509 29.509 29.581 -0.072 RESID 611 (E): H 8.595 8.595 7.581 1.014 RESID 612 (P): HA 4.682 4.682 5.077 -0.395 RESID 612 (P): C 177.310 177.310 176.254 1.056 RESID 612 (P): CA 62.649 62.649 62.306 0.343 RESID 612 (P): CB 32.139 32.139 32.007 0.133 RESID 613 (V): N 124.773 124.773 123.992 0.781 RESID 613 (V): HA 4.274 4.274 4.123 0.151 RESID 613 (V): C 176.558 176.558 176.527 0.031 RESID 613 (V): CA 62.350 62.350 62.020 0.329 RESID 613 (V): CB 32.473 32.473 32.138 0.335 RESID 613 (V): H 9.214 9.214 8.536 0.678 RESID 614 (A): N 132.583 132.583 132.363 0.220 RESID 614 (A): HA 4.321 4.321 4.289 0.032 RESID 614 (A): C 178.354 178.354 177.531 0.823 RESID 614 (A): CA 53.995 53.995 54.357 -0.362 RESID 614 (A): CB 19.616 19.616 19.682 -0.066 RESID 614 (A): H 8.935 8.935 9.030 -0.095 RESID 615 (E): N 115.172 115.172 117.661 -2.489 RESID 615 (E): HA 4.866 4.866 4.850 0.016 RESID 615 (E): CA 53.432 53.432 53.209 0.223 RESID 615 (E): CB 31.554 31.554 31.158 0.396 RESID 615 (E): H 6.867 6.867 7.733 -0.866 RESID 616 (P): HA 5.651 5.651 4.639 1.012 RESID 616 (P): C 177.099 177.099 176.876 0.223 RESID 616 (P): CA 61.960 61.960 63.072 -1.112 RESID 616 (P): CB 33.618 33.618 32.526 1.092 RESID 617 (D): N 114.290 114.290 118.052 -3.762 RESID 617 (D): HA 3.881 3.881 4.166 -0.285 RESID 617 (D): C 174.967 174.967 176.377 -1.410 RESID 617 (D): CA 54.921 54.921 55.115 -0.194 RESID 617 (D): CB 37.857 37.857 40.539 -2.682 RESID 617 (D): H 9.727 9.727 7.924 1.803 RESID 618 (I): N 121.048 121.048 120.241 0.807 RESID 618 (I): HA 4.037 4.037 4.170 -0.133 RESID 618 (I): C 175.869 175.869 175.346 0.523 RESID 618 (I): CA 62.807 62.807 60.366 2.441 RESID 618 (I): CB 36.618 36.618 37.520 -0.902 RESID 618 (I): H 8.750 8.750 8.364 0.386 RESID 619 (M): N 125.674 125.674 126.760 -1.086 RESID 619 (M): HA 4.601 4.601 4.486 0.115 RESID 619 (M): C 174.817 174.817 175.677 -0.860 RESID 619 (M): CA 54.936 54.936 55.828 -0.892 RESID 619 (M): CB 31.313 31.313 33.266 -1.953 RESID 619 (M): H 8.080 8.080 8.418 -0.338 RESID 620 (A): N 122.849 122.849 127.146 -4.297 RESID 620 (A): HA 4.902 4.902 4.850 0.052 RESID 620 (A): C 177.908 177.908 178.718 -0.810 RESID 620 (A): CA 49.986 49.986 50.125 -0.139 RESID 620 (A): CB 23.115 23.115 21.108 2.007 RESID 620 (A): H 8.377 8.377 8.496 -0.119 RESID 621 (T): N 111.104 111.104 110.880 0.224 RESID 621 (T): HA 4.051 4.051 4.175 -0.124 RESID 621 (T): C 176.320 176.320 175.313 1.007 RESID 621 (T): CA 64.524 64.524 64.927 -0.403 RESID 621 (T): CB 68.391 68.391 69.024 -0.633 RESID 621 (T): H 9.183 9.183 8.419 0.764 RESID 622 (N): N 117.445 117.445 117.484 -0.039 RESID 622 (N): HA 5.030 5.030 4.844 0.186 RESID 622 (N): C 173.263 173.263 174.199 -0.936 RESID 622 (N): CA 51.203 51.203 52.087 -0.884 RESID 622 (N): CB 37.076 37.076 38.763 -1.687 RESID 622 (N): H 7.969 7.969 8.153 -0.184 RESID 623 (G): N 102.705 102.705 106.719 -4.014 RESID 623 (G): C 169.925 169.925 171.720 -1.795 RESID 623 (G): CA 46.709 46.709 45.380 1.329 RESID 623 (G): H 6.921 6.921 7.214 -0.293 RESID 624 (V): N 119.913 119.913 119.274 0.639 RESID 624 (V): HA 4.877 4.877 4.507 0.370 RESID 624 (V): C 170.887 170.887 173.201 -2.314 RESID 624 (V): CA 58.527 58.527 59.416 -0.889 RESID 624 (V): CB 34.967 34.967 35.437 -0.470 RESID 624 (V): H 8.485 8.485 8.338 0.147 RESID 625 (V): N 127.599 127.599 126.499 1.100 RESID 625 (V): HA 4.619 4.619 4.905 -0.286 RESID 625 (V): C 172.882 172.882 174.434 -1.552 RESID 625 (V): CA 60.534 60.534 59.843 0.691 RESID 625 (V): CB 34.184 34.184 34.639 -0.455 RESID 625 (V): H 9.106 9.106 8.818 0.288 RESID 626 (H): N 124.292 124.292 124.311 -0.019 RESID 626 (H): HA 5.494 5.494 4.892 0.602 RESID 626 (H): C 175.629 175.629 174.453 1.176 RESID 626 (H): CA 53.247 53.247 54.353 -1.106 RESID 626 (H): CB 34.369 34.369 32.720 1.649 RESID 626 (H): H 8.754 8.754 8.744 0.010 RESID 627 (V): N 124.493 124.493 126.541 -2.048 RESID 627 (V): HA 4.512 4.512 4.562 -0.050 RESID 627 (V): C 176.349 176.349 175.632 0.717 RESID 627 (V): CA 64.730 64.730 63.576 1.154 RESID 627 (V): CB 32.980 32.980 31.214 1.766 RESID 627 (V): H 8.812 8.812 8.350 0.462 RESID 628 (I): N 121.077 121.077 121.973 -0.896 RESID 628 (I): HA 5.118 5.118 4.859 0.259 RESID 628 (I): C 175.190 175.190 176.221 -1.031 RESID 628 (I): CA 60.217 60.217 59.628 0.589 RESID 628 (I): CB 42.539 42.539 40.761 1.778 RESID 628 (I): H 8.629 8.629 9.136 -0.507 RESID 629 (T): N 108.406 108.406 112.898 -4.492 RESID 629 (T): HA 4.671 4.671 4.476 0.195 RESID 629 (T): C 172.980 172.980 174.386 -1.406 RESID 629 (T): CA 61.381 61.381 61.965 -0.584 RESID 629 (T): CB 68.784 68.784 69.520 -0.736 RESID 629 (T): H 9.368 9.368 8.573 0.795 RESID 630 (N): N 117.533 117.533 117.955 -0.422 RESID 630 (N): HA 4.754 4.754 5.006 -0.252 RESID 630 (N): C 172.493 172.493 174.305 -1.812 RESID 630 (N): CA 52.575 52.575 52.383 0.192 RESID 630 (N): CB 43.079 43.079 41.694 1.385 RESID 630 (N): H 7.355 7.355 7.757 -0.402 RESID 631 (V): N 117.886 117.886 120.993 -3.107 RESID 631 (V): HA 3.914 3.914 4.207 -0.293 RESID 631 (V): C 176.909 176.909 175.822 1.087 RESID 631 (V): CA 62.424 62.424 62.298 0.126 RESID 631 (V): CB 32.453 32.453 33.179 -0.726 RESID 631 (V): H 8.087 8.087 8.589 -0.502 RESID 632 (L): N 130.948 130.948 124.258 6.690 RESID 632 (L): HA 4.220 4.220 4.405 -0.185 RESID 632 (L): CA 55.468 55.468 54.346 1.122 RESID 632 (L): H 10.937 10.937 8.138 2.799 RESID 633 (Q): N 118.157 118.157 124.484 -6.327 RESID 633 (Q): HA 4.361 4.361 4.540 -0.179 RESID 633 (Q): CA 55.043 55.043 54.682 0.361 RESID 633 (Q): CB 31.449 31.449 32.601 -1.152 RESID 633 (Q): H 7.992 7.992 8.435 -0.443 N HA C CA CB H RESID 503 (G): -1.284 ----- -0.126 -0.157 ----- -0.125 RESID 504 (T): -1.992 -0.415 -0.362 1.780 2.260 1.045 RESID 505 (V): -2.728 -0.396 -0.746 0.187 0.879 0.845 RESID 506 (M): -4.279 0.215 0.314 -1.654 -1.003 -0.680 RESID 507 (D): 0.530 -0.183 1.301 0.427 -0.351 -0.235 RESID 508 (V): 0.603 0.013 0.879 -0.425 -0.184 0.051 RESID 509 (L): -1.411 -0.153 0.094 -0.596 0.771 0.210 RESID 510 (K): -1.890 -0.072 -0.302 -0.151 0.537 0.449 RESID 511 (G): -0.417 ----- -1.448 0.855 ----- 0.050 RESID 512 (D): -0.823 0.297 ----- -0.902 1.163 -0.420 RESID 513 (N): ----- -0.168 -0.227 0.758 -0.172 ----- RESID 514 (R): -0.322 -0.078 -0.216 1.182 1.207 0.435 RESID 515 (F): -2.501 0.756 0.146 0.994 0.487 -0.676 RESID 516 (S): -1.392 -0.187 2.504 0.423 -0.988 -0.062 RESID 517 (M): 3.810 -0.252 0.354 1.811 -0.023 1.472 RESID 518 (L): 2.261 -0.176 0.480 -0.160 -0.466 0.628 RESID 519 (V): -1.003 -0.267 -0.024 0.696 0.763 1.079 RESID 520 (A): 0.961 0.297 1.507 -0.015 -0.321 0.085 RESID 521 (A): 1.098 -0.044 -1.274 -0.146 -0.350 0.578 RESID 522 (I): 1.525 -0.248 0.377 0.740 0.658 0.577 RESID 523 (Q): -2.021 0.095 1.793 0.453 -0.699 -0.379 RESID 524 (S): 3.027 ----- -0.220 1.340 -0.170 0.002 RESID 525 (A): -1.263 0.113 -1.248 -0.529 0.905 0.812 RESID 526 (G): -0.769 ----- 1.156 0.579 ----- 0.054 RESID 527 (L): 4.667 -0.400 -1.582 1.054 4.317 0.716 RESID 528 (T): 0.189 -0.328 -0.590 -0.597 0.321 -0.717 RESID 529 (E): -1.806 -0.098 1.521 0.696 -0.037 -0.405 RESID 530 (T): 1.014 -0.301 -0.480 1.752 0.223 0.169 RESID 531 (L): -3.861 0.032 -2.323 -1.448 0.082 -0.298 RESID 532 (N): 2.606 0.171 0.138 -0.675 1.988 -0.316 RESID 533 (R): -1.374 0.044 0.172 0.402 0.101 -0.042 RESID 534 (E): -3.851 -0.105 0.198 0.179 -0.330 -0.062 RESID 535 (G): 1.212 ----- -1.394 0.420 ----- -0.615 RESID 536 (V): -2.254 -0.535 -0.728 -0.835 -0.567 -0.479 RESID 537 (Y): -6.189 0.032 1.307 0.124 -0.626 -0.585 RESID 538 (T): -2.834 -0.021 -0.286 0.044 1.236 -0.545 RESID 539 (V): -1.107 -0.144 -0.415 -0.065 1.963 0.081 RESID 540 (F): 0.473 0.605 -1.660 0.243 -0.342 0.219 RESID 541 (A): -3.702 -0.266 ----- 0.265 3.622 -0.241 RESID 542 (P): ----- -0.353 0.346 -1.046 -1.117 ----- RESID 543 (T): -2.120 -0.182 0.433 0.273 1.551 -0.788 RESID 544 (N): -0.128 0.178 1.217 0.156 -1.308 0.316 RESID 545 (E): 1.399 -0.328 1.991 2.212 0.644 -0.092 RESID 546 (A): 0.624 -0.205 0.597 0.956 0.763 0.343 RESID 547 (F): -2.090 0.210 3.077 2.308 0.755 0.218 RESID 548 (R): 1.758 ----- -0.754 2.065 0.302 0.367 RESID 549 (A): -2.633 0.033 1.152 -0.624 -0.391 -0.244 RESID 550 (L): -1.039 -0.258 ----- 1.611 -1.716 -0.250 RESID 551 (P): ----- 0.103 ----- -0.725 0.163 ----- RESID 552 (P): ----- 0.224 ----- 0.041 0.097 ----- RESID 553 (R): ----- ----- 0.409 -0.205 -0.287 ----- RESID 554 (E): 1.754 0.353 ----- -0.856 -0.319 -0.300 RESID 555 (W): -0.347 0.170 -1.542 -2.022 0.511 -0.163 RESID 556 (S): -4.395 0.025 0.903 0.394 ----- -0.375 RESID 557 (R): 1.916 ----- ----- 0.620 0.134 -0.182 RESID 558 (L): 0.949 0.080 -0.953 0.549 0.541 0.933 RESID 559 (L): 0.318 -0.381 1.022 1.115 -0.309 -0.551 RESID 560 (G): -2.216 ----- -0.586 -0.162 ----- 0.041 RESID 561 (D): 4.320 0.027 -1.317 -0.450 -2.503 -0.090 RESID 562 (A): -0.261 -0.063 1.344 0.297 -0.279 -0.348 RESID 563 (K): 1.324 0.016 0.717 1.036 0.688 -0.516 RESID 564 (E): 0.643 0.170 1.210 0.118 0.146 0.097 RESID 565 (L): -0.298 0.496 -0.081 -0.038 -0.815 0.509 RESID 566 (A): -0.418 0.089 -0.450 0.912 0.136 0.053 RESID 567 (N): -1.623 0.039 ----- 0.727 0.275 -0.035 RESID 568 (I): -0.178 0.076 1.143 0.588 0.010 0.387 RESID 569 (L): -1.370 0.392 1.292 0.400 0.454 0.532 RESID 570 (K): -1.187 -0.175 -0.297 2.249 0.003 0.989 RESID 571 (Y): 1.402 0.122 -3.845 -0.521 0.273 -0.349 RESID 572 (H): -7.099 -0.292 -1.099 1.692 -1.750 -0.102 RESID 573 (I): -2.318 0.732 -0.082 0.611 4.258 0.203 RESID 574 (G): -2.057 ----- -1.959 -0.051 ----- 1.086 RESID 575 (D): 0.060 0.199 -0.869 -1.706 -0.478 -0.339 RESID 576 (E): -1.798 -0.072 ----- 0.231 1.260 -0.338 RESID 577 (I): 0.035 -0.946 -0.733 0.950 0.108 -0.012 RESID 578 (L): 1.651 0.053 -1.386 0.430 0.810 -1.001 RESID 579 (V): -1.158 0.352 1.482 -1.495 0.418 -0.079 RESID 580 (S): 4.262 -0.445 0.506 1.223 -0.839 1.806 RESID 581 (G): -0.138 ----- -0.273 0.215 ----- -0.163 RESID 582 (G): -0.026 ----- -0.938 0.330 ----- 0.403 RESID 583 (I): -0.414 0.232 -1.371 -1.289 0.772 -0.056 RESID 584 (G): 5.204 ----- -0.695 -1.245 ----- 0.004 RESID 585 (A): 1.463 -0.564 1.534 2.024 -1.348 0.389 RESID 586 (L): -1.357 -0.646 0.830 1.466 -0.710 0.145 RESID 587 (V): 2.226 -0.160 -0.298 0.769 0.936 0.475 RESID 588 (R): -1.082 0.021 -0.216 -0.026 ----- 0.238 RESID 589 (L): 2.832 -0.131 -0.206 -0.475 -0.427 0.366 RESID 590 (K): 3.070 -0.561 -1.405 1.548 -1.435 0.565 RESID 591 (S): 3.802 0.262 2.527 1.931 1.282 -0.964 RESID 592 (L): 0.743 -0.030 -0.898 0.195 -0.740 0.818 RESID 593 (Q): -0.229 0.153 -1.144 -1.441 -1.755 -0.317 RESID 594 (G): 3.418 ----- 1.104 0.867 ----- -0.269 RESID 595 (D): 0.213 -0.197 3.127 2.396 -2.771 0.887 RESID 596 (K): 0.728 0.409 0.828 0.960 -0.217 0.716 RESID 597 (L): 0.981 -0.151 -0.335 -0.126 2.855 0.181 RESID 598 (E): -5.146 0.326 -0.105 0.439 1.485 -0.037 RESID 599 (V): 2.522 0.606 -1.256 -0.696 0.153 1.456 RESID 600 (S): -1.372 -0.264 -0.598 0.635 1.549 0.167 RESID 601 (L): -1.998 -0.189 1.192 -0.548 -0.440 -1.080 RESID 602 (K): -1.912 -0.207 ----- 0.043 1.145 -0.584 RESID 603 (N): ----- -0.159 -0.790 0.948 0.034 ----- RESID 604 (N): -2.934 -0.111 0.231 0.287 -0.013 0.010 RESID 605 (V): 2.386 -0.040 2.194 1.355 0.064 0.776 RESID 606 (V): 2.794 -0.335 -0.925 0.299 -0.837 1.118 RESID 607 (S): -2.284 0.273 -1.320 -0.414 2.678 -0.054 RESID 608 (V): -4.983 0.274 -0.785 -2.252 1.195 0.167 RESID 609 (N): 0.907 -0.076 0.636 -0.548 -0.335 0.821 RESID 610 (K): -2.078 -0.249 -0.285 -0.053 -0.864 -0.122 RESID 611 (E): 5.233 0.022 ----- -0.200 -0.072 1.014 RESID 612 (P): ----- -0.395 1.056 0.343 0.133 ----- RESID 613 (V): 0.781 0.151 0.031 0.329 0.335 0.678 RESID 614 (A): 0.220 0.032 0.823 -0.362 -0.066 -0.095 RESID 615 (E): -2.489 0.016 ----- 0.223 0.396 -0.866 RESID 616 (P): ----- 1.012 0.223 -1.112 1.092 ----- RESID 617 (D): -3.762 -0.285 -1.410 -0.194 -2.682 1.803 RESID 618 (I): 0.807 -0.133 0.523 2.441 -0.902 0.386 RESID 619 (M): -1.086 0.115 -0.860 -0.892 -1.953 -0.338 RESID 620 (A): -4.297 0.052 -0.810 -0.139 2.007 -0.119 RESID 621 (T): 0.224 -0.124 1.007 -0.403 -0.633 0.764 RESID 622 (N): -0.039 0.186 -0.936 -0.884 -1.687 -0.184 RESID 623 (G): -4.014 ----- -1.795 1.329 ----- -0.293 RESID 624 (V): 0.639 0.370 -2.314 -0.889 -0.470 0.147 RESID 625 (V): 1.100 -0.286 -1.552 0.691 -0.455 0.288 RESID 626 (H): -0.019 0.602 1.176 -1.106 1.649 0.010 RESID 627 (V): -2.048 -0.050 0.717 1.154 1.766 0.462 RESID 628 (I): -0.896 0.259 -1.031 0.589 1.778 -0.507 RESID 629 (T): -4.492 0.195 -1.406 -0.584 -0.736 0.795 RESID 630 (N): -0.422 -0.252 -1.812 0.192 1.385 -0.402 RESID 631 (V): -3.107 -0.293 1.087 0.126 -0.726 -0.502 RESID 632 (L): 6.690 -0.185 ----- 1.122 ----- 2.799 RESID 633 (Q): -6.327 -0.179 ----- 0.361 -1.152 -0.443 DATA CS_STAT_INFO N RMS: 2.515 ppm Count: 123 Average Difference: 0.401 +/- 2.493 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 138 Average Difference: 0.003 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 118 Average Difference: 0.043 +/- 1.195 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 132 Average Difference: -0.254 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 118 Average Difference: -0.197 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 123 Average Difference: -0.129 +/- 0.617 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.861 175.861 175.157 0.704 RESID 502 (M): CA 55.905 55.905 54.696 1.209 RESID 502 (M): CB 34.158 34.158 34.651 -0.493 RESID 503 (G): N 111.094 111.094 111.363 -0.269 RESID 503 (G): C 173.998 173.998 173.554 0.444 RESID 503 (G): CA 44.482 44.482 44.799 -0.317 RESID 503 (G): H 8.376 8.376 8.705 -0.329 RESID 504 (T): N 111.539 111.539 113.654 -2.115 RESID 504 (T): HA 4.440 4.440 4.750 -0.310 RESID 504 (T): C 176.360 176.360 176.453 -0.093 RESID 504 (T): CA 61.986 61.986 59.919 2.067 RESID 504 (T): CB 73.034 73.034 71.447 1.587 RESID 504 (T): H 9.233 9.233 7.887 1.346 RESID 505 (V): N 118.212 118.212 120.798 -2.586 RESID 505 (V): HA 3.250 3.250 3.629 -0.379 RESID 505 (V): C 177.264 177.264 178.055 -0.791 RESID 505 (V): CA 67.200 67.200 67.131 0.069 RESID 505 (V): CB 31.657 31.657 30.893 0.764 RESID 505 (V): H 9.918 9.918 9.331 0.587 RESID 506 (M): N 114.107 114.107 117.990 -3.883 RESID 506 (M): HA 4.361 4.361 4.120 0.241 RESID 506 (M): C 178.097 178.097 177.918 0.179 RESID 506 (M): CA 56.075 56.075 58.178 -2.103 RESID 506 (M): CB 30.910 30.910 31.918 -1.008 RESID 506 (M): H 6.975 6.975 7.686 -0.711 RESID 507 (D): N 120.374 120.374 119.982 0.392 RESID 507 (D): HA 4.255 4.255 4.412 -0.157 RESID 507 (D): C 179.824 179.824 178.596 1.228 RESID 507 (D): CA 58.088 58.088 57.679 0.409 RESID 507 (D): CB 40.526 40.526 41.155 -0.629 RESID 507 (D): H 7.430 7.430 7.665 -0.235 RESID 508 (V): N 121.326 121.326 119.849 1.477 RESID 508 (V): HA 3.567 3.567 3.701 -0.134 RESID 508 (V): C 179.115 179.115 178.417 0.698 RESID 508 (V): CA 66.131 66.131 66.532 -0.401 RESID 508 (V): CB 31.666 31.666 31.248 0.418 RESID 508 (V): H 8.174 8.174 8.172 0.002 RESID 509 (L): N 117.258 117.258 119.087 -1.829 RESID 509 (L): HA 4.039 4.039 4.389 -0.350 RESID 509 (L): C 179.091 179.091 179.548 -0.457 RESID 509 (L): CA 57.372 57.372 58.243 -0.871 RESID 509 (L): CB 41.839 41.839 41.128 0.711 RESID 509 (L): H 7.896 7.896 7.923 -0.027 RESID 510 (K): N 114.824 114.824 119.123 -4.299 RESID 510 (K): HA 3.959 3.959 4.141 -0.182 RESID 510 (K): C 178.021 178.021 178.015 0.006 RESID 510 (K): CA 59.047 59.047 58.764 0.283 RESID 510 (K): CB 32.771 32.771 32.391 0.380 RESID 510 (K): H 8.377 8.377 7.805 0.572 RESID 511 (G): N 104.574 104.574 107.039 -2.465 RESID 511 (G): C 172.564 172.564 173.548 -0.984 RESID 511 (G): CA 45.442 45.442 44.480 0.962 RESID 511 (G): H 7.590 7.590 7.762 -0.172 RESID 512 (D): N 120.194 120.194 120.150 0.044 RESID 512 (D): HA 4.992 4.992 4.774 0.218 RESID 512 (D): CA 52.469 52.469 52.745 -0.276 RESID 512 (D): CB 43.985 43.985 43.187 0.798 RESID 512 (D): H 7.074 7.074 7.569 -0.495 RESID 513 (N): HA 4.447 4.447 4.587 -0.140 RESID 513 (N): C 176.709 176.709 176.117 0.592 RESID 513 (N): CA 55.819 55.819 55.155 0.664 RESID 513 (N): CB 38.100 38.100 38.892 -0.792 RESID 514 (R): N 118.980 118.980 118.155 0.825 RESID 514 (R): HA 4.139 4.139 4.164 -0.025 RESID 514 (R): C 176.109 176.109 177.084 -0.975 RESID 514 (R): CA 58.061 58.061 58.347 -0.286 RESID 514 (R): CB 30.691 30.691 30.348 0.343 RESID 514 (R): H 8.573 8.573 8.563 0.010 RESID 515 (F): N 113.150 113.150 117.053 -3.903 RESID 515 (F): HA 5.793 5.793 5.105 0.688 RESID 515 (F): C 176.420 176.420 177.081 -0.661 RESID 515 (F): CA 55.966 55.966 55.337 0.629 RESID 515 (F): CB 38.644 38.644 38.315 0.329 RESID 515 (F): H 7.592 7.592 7.462 0.130 RESID 516 (S): N 116.649 116.649 117.927 -1.278 RESID 516 (S): HA 4.062 4.062 4.205 -0.143 RESID 516 (S): C 178.631 178.631 176.552 2.079 RESID 516 (S): CA 62.695 62.695 61.684 1.010 RESID 516 (S): CB 62.147 62.147 63.127 -0.980 RESID 516 (S): H 7.527 7.527 7.884 -0.357 RESID 517 (M): N 124.591 124.591 121.173 3.418 RESID 517 (M): HA 4.122 4.122 4.375 -0.253 RESID 517 (M): C 177.503 177.503 177.736 -0.233 RESID 517 (M): CA 59.707 59.707 56.985 2.722 RESID 517 (M): CB 32.304 32.304 31.579 0.725 RESID 517 (M): H 9.271 9.271 8.262 1.009 RESID 518 (L): N 123.039 123.039 120.835 2.204 RESID 518 (L): HA 3.893 3.893 4.015 -0.122 RESID 518 (L): C 178.414 178.414 178.059 0.355 RESID 518 (L): CA 58.118 58.118 58.028 0.090 RESID 518 (L): CB 41.221 41.221 41.808 -0.587 RESID 518 (L): H 8.587 8.587 8.009 0.578 RESID 519 (V): N 118.518 118.518 118.702 -0.184 RESID 519 (V): HA 3.322 3.322 3.528 -0.206 RESID 519 (V): C 178.032 178.032 177.930 0.102 RESID 519 (V): CA 67.874 67.874 66.749 1.125 RESID 519 (V): CB 31.600 31.600 31.196 0.404 RESID 519 (V): H 9.070 9.070 8.097 0.973 RESID 520 (A): N 122.534 122.534 121.251 1.283 RESID 520 (A): HA 4.165 4.165 3.871 0.294 RESID 520 (A): C 180.604 180.604 178.878 1.726 RESID 520 (A): CA 55.125 55.125 54.955 0.170 RESID 520 (A): CB 17.702 17.702 18.061 -0.359 RESID 520 (A): H 7.594 7.594 7.536 0.058 RESID 521 (A): N 123.185 123.185 122.205 0.980 RESID 521 (A): HA 3.945 3.945 3.995 -0.050 RESID 521 (A): C 178.468 178.468 179.483 -1.015 RESID 521 (A): CA 54.905 54.905 54.649 0.256 RESID 521 (A): CB 17.956 17.956 18.526 -0.571 RESID 521 (A): H 8.549 8.549 7.628 0.921 RESID 522 (I): N 120.269 120.269 118.867 1.402 RESID 522 (I): HA 3.275 3.275 3.437 -0.162 RESID 522 (I): C 178.024 178.024 177.664 0.360 RESID 522 (I): CA 66.015 66.015 65.373 0.642 RESID 522 (I): CB 38.407 38.407 37.460 0.947 RESID 522 (I): H 8.963 8.963 8.311 0.652 RESID 523 (Q): N 118.677 118.677 120.566 -1.889 RESID 523 (Q): HA 4.169 4.169 4.037 0.132 RESID 523 (Q): C 180.200 180.200 179.371 0.829 RESID 523 (Q): CA 58.567 58.567 58.829 -0.262 RESID 523 (Q): CB 27.611 27.611 28.244 -0.633 RESID 523 (Q): H 7.976 7.976 8.570 -0.594 RESID 524 (S): N 117.810 117.810 116.011 1.799 RESID 524 (S): C 175.679 175.679 175.560 0.119 RESID 524 (S): CA 62.046 62.046 61.136 0.910 RESID 524 (S): CB 63.015 63.015 62.836 0.179 RESID 524 (S): H 8.311 8.311 8.201 0.110 RESID 525 (A): N 119.017 119.017 119.731 -0.714 RESID 525 (A): HA 4.307 4.307 4.405 -0.098 RESID 525 (A): C 176.838 176.838 178.298 -1.460 RESID 525 (A): CA 52.205 52.205 52.411 -0.206 RESID 525 (A): CB 19.912 19.912 18.932 0.980 RESID 525 (A): H 8.322 8.322 7.437 0.885 RESID 526 (G): N 105.650 105.650 106.578 -0.928 RESID 526 (G): C 176.606 176.606 175.580 1.026 RESID 526 (G): CA 46.361 46.361 45.701 0.660 RESID 526 (G): H 7.749 7.749 7.994 -0.245 RESID 527 (L): N 118.441 118.441 119.664 -1.223 RESID 527 (L): HA 4.452 4.452 4.303 0.149 RESID 527 (L): C 175.786 175.786 177.629 -1.843 RESID 527 (L): CA 54.774 54.774 54.654 0.120 RESID 527 (L): CB 45.162 45.162 40.673 4.489 RESID 527 (L): H 8.100 8.100 7.710 0.390 RESID 528 (T): N 117.975 117.975 116.596 1.379 RESID 528 (T): HA 3.539 3.539 3.866 -0.327 RESID 528 (T): C 175.468 175.468 176.146 -0.678 RESID 528 (T): CA 66.819 66.819 67.151 -0.332 RESID 528 (T): CB 68.696 68.696 68.171 0.525 RESID 528 (T): H 7.584 7.584 8.174 -0.590 RESID 529 (E): N 117.727 117.727 119.625 -1.898 RESID 529 (E): HA 3.986 3.986 4.029 -0.043 RESID 529 (E): C 179.348 179.348 178.506 0.842 RESID 529 (E): CA 59.738 59.738 59.922 -0.184 RESID 529 (E): CB 28.596 28.596 29.241 -0.645 RESID 529 (E): H 8.304 8.304 7.851 0.453 RESID 530 (T): N 116.063 116.063 114.203 1.860 RESID 530 (T): HA 3.758 3.758 4.053 -0.295 RESID 530 (T): C 175.858 175.858 176.330 -0.472 RESID 530 (T): CA 67.207 67.207 66.304 0.903 RESID 530 (T): CB 69.145 69.145 68.553 0.592 RESID 530 (T): H 7.698 7.698 7.250 0.448 RESID 531 (L): N 116.755 116.755 119.850 -3.095 RESID 531 (L): HA 3.921 3.921 4.143 -0.222 RESID 531 (L): C 176.163 176.163 178.278 -2.115 RESID 531 (L): CA 55.681 55.681 56.339 -0.658 RESID 531 (L): CB 41.417 41.417 41.327 0.090 RESID 531 (L): H 7.108 7.108 7.643 -0.534 RESID 532 (N): N 118.731 118.731 116.962 1.769 RESID 532 (N): HA 4.973 4.973 4.678 0.295 RESID 532 (N): C 174.820 174.820 175.171 -0.351 RESID 532 (N): CA 52.139 52.139 54.142 -2.003 RESID 532 (N): CB 40.952 40.952 39.340 1.612 RESID 532 (N): H 7.751 7.751 8.277 -0.526 RESID 533 (R): N 119.562 119.562 121.197 -1.635 RESID 533 (R): HA 4.531 4.531 4.449 0.082 RESID 533 (R): C 175.355 175.355 175.675 -0.320 RESID 533 (R): CA 55.591 55.591 55.625 -0.034 RESID 533 (R): CB 32.007 32.007 31.696 0.311 RESID 533 (R): H 7.296 7.296 7.271 0.025 RESID 534 (E): N 120.049 120.049 122.900 -2.851 RESID 534 (E): HA 4.238 4.238 4.384 -0.146 RESID 534 (E): C 176.281 176.281 175.972 0.309 RESID 534 (E): CA 57.698 57.698 57.335 0.363 RESID 534 (E): CB 29.807 29.807 30.153 -0.346 RESID 534 (E): H 8.508 8.508 8.559 -0.051 RESID 535 (G): N 110.987 110.987 109.328 1.659 RESID 535 (G): C 170.566 170.566 171.961 -1.395 RESID 535 (G): CA 44.853 44.853 44.299 0.554 RESID 535 (G): H 7.949 7.949 8.549 -0.600 RESID 536 (V): N 114.744 114.744 117.232 -2.488 RESID 536 (V): HA 4.126 4.126 4.528 -0.402 RESID 536 (V): C 173.026 173.026 173.877 -0.851 RESID 536 (V): CA 59.318 59.318 59.489 -0.171 RESID 536 (V): CB 33.633 33.633 32.912 0.721 RESID 536 (V): H 7.189 7.189 7.850 -0.661 RESID 537 (Y): N 117.326 117.326 123.257 -5.931 RESID 537 (Y): HA 5.187 5.187 5.098 0.089 RESID 537 (Y): C 176.236 176.236 175.209 1.027 RESID 537 (Y): CA 56.755 56.755 56.261 0.494 RESID 537 (Y): CB 42.471 42.471 42.884 -0.413 RESID 537 (Y): H 7.491 7.491 8.003 -0.512 RESID 538 (T): N 117.089 117.089 119.297 -2.208 RESID 538 (T): HA 4.789 4.789 4.810 -0.021 RESID 538 (T): C 173.433 173.433 173.634 -0.201 RESID 538 (T): CA 62.170 62.170 62.205 -0.035 RESID 538 (T): CB 70.774 70.774 69.642 1.132 RESID 538 (T): H 7.902 7.902 8.596 -0.694 RESID 539 (V): N 126.906 126.906 127.832 -0.926 RESID 539 (V): HA 4.523 4.523 5.024 -0.501 RESID 539 (V): C 173.960 173.960 174.571 -0.611 RESID 539 (V): CA 61.184 61.184 60.812 0.371 RESID 539 (V): CB 33.968 33.968 32.291 1.677 RESID 539 (V): H 9.183 9.183 9.103 0.080 RESID 540 (F): N 128.634 128.634 128.352 0.282 RESID 540 (F): HA 5.332 5.332 4.811 0.521 RESID 540 (F): C 173.378 173.378 175.191 -1.813 RESID 540 (F): CA 57.718 57.718 57.554 0.164 RESID 540 (F): CB 38.255 38.255 39.228 -0.973 RESID 540 (F): H 9.084 9.084 8.680 0.404 RESID 541 (A): N 125.989 125.989 129.861 -3.872 RESID 541 (A): HA 4.499 4.499 4.773 -0.274 RESID 541 (A): CA 49.035 49.035 48.836 0.199 RESID 541 (A): CB 22.804 22.804 19.107 3.697 RESID 541 (A): H 8.572 8.572 8.888 -0.316 RESID 542 (P): HA 5.030 5.030 4.770 0.260 RESID 542 (P): C 177.796 177.796 176.682 1.114 RESID 542 (P): CA 60.823 60.823 62.650 -1.827 RESID 542 (P): CB 31.462 31.462 32.040 -0.578 RESID 543 (T): N 111.786 111.786 114.222 -2.436 RESID 543 (T): HA 4.423 4.423 4.719 -0.296 RESID 543 (T): C 176.323 176.323 175.894 0.429 RESID 543 (T): CA 60.816 60.816 59.671 1.145 RESID 543 (T): CB 71.498 71.498 70.115 1.383 RESID 543 (T): H 7.739 7.739 8.172 -0.433 RESID 544 (N): N 118.432 118.432 118.197 0.235 RESID 544 (N): HA 4.621 4.621 4.512 0.109 RESID 544 (N): C 177.738 177.738 176.505 1.233 RESID 544 (N): CA 56.092 56.092 56.603 -0.511 RESID 544 (N): CB 37.329 37.329 38.307 -0.978 RESID 544 (N): H 8.679 8.679 8.750 -0.071 RESID 545 (E): N 117.774 117.774 120.081 -2.307 RESID 545 (E): HA 3.800 3.800 4.021 -0.221 RESID 545 (E): C 178.277 178.277 177.658 0.619 RESID 545 (E): CA 60.129 60.129 58.640 1.489 RESID 545 (E): CB 29.254 29.254 29.628 -0.374 RESID 545 (E): H 8.213 8.213 7.633 0.580 RESID 546 (A): N 121.430 121.430 121.057 0.373 RESID 546 (A): HA 3.965 3.965 4.107 -0.142 RESID 546 (A): C 180.270 180.270 178.865 1.405 RESID 546 (A): CA 54.894 54.894 54.649 0.245 RESID 546 (A): CB 19.469 19.469 18.298 1.171 RESID 546 (A): H 7.344 7.344 7.250 0.094 RESID 547 (F): N 115.617 115.617 113.610 2.007 RESID 547 (F): HA 3.923 3.923 3.843 0.080 RESID 547 (F): C 178.849 178.849 176.167 2.682 RESID 547 (F): CA 61.460 61.460 58.464 2.996 RESID 547 (F): CB 38.400 38.400 37.607 0.793 RESID 547 (F): H 7.128 7.128 6.744 0.384 RESID 548 (R): N 118.721 118.721 119.552 -0.831 RESID 548 (R): C 175.961 175.961 176.954 -0.993 RESID 548 (R): CA 58.359 58.359 57.333 1.026 RESID 548 (R): CB 30.082 30.082 31.266 -1.184 RESID 548 (R): H 8.233 8.233 7.701 0.532 RESID 549 (A): N 118.911 118.911 121.636 -2.725 RESID 549 (A): HA 4.309 4.309 4.348 -0.039 RESID 549 (A): C 178.758 178.758 177.898 0.860 RESID 549 (A): CA 52.405 52.405 51.941 0.464 RESID 549 (A): CB 18.856 18.856 19.269 -0.413 RESID 549 (A): H 7.166 7.166 7.868 -0.702 RESID 550 (L): N 119.543 119.543 117.180 2.363 RESID 550 (L): HA 4.541 4.541 4.818 -0.277 RESID 550 (L): CA 53.504 53.504 52.172 1.331 RESID 550 (L): CB 41.195 41.195 41.262 -0.067 RESID 550 (L): H 7.130 7.130 7.319 -0.189 RESID 551 (P): HA 4.780 4.780 4.958 -0.178 RESID 551 (P): CA 61.356 61.356 61.130 0.226 RESID 551 (P): CB 31.589 31.589 31.773 -0.184 RESID 552 (P): HA 4.415 4.415 4.176 0.239 RESID 552 (P): CA 65.934 65.934 65.690 0.244 RESID 552 (P): CB 32.117 32.117 31.932 0.185 RESID 553 (R): C 178.861 178.861 179.170 -0.309 RESID 553 (R): CA 59.040 59.040 57.439 1.601 RESID 553 (R): CB 29.650 29.650 29.110 0.540 RESID 554 (E): N 120.619 120.619 121.022 -0.403 RESID 554 (E): HA 4.569 4.569 4.135 0.434 RESID 554 (E): CA 57.913 57.913 59.866 -1.953 RESID 554 (E): CB 29.799 29.799 29.311 0.489 RESID 554 (E): H 7.713 7.713 7.922 -0.209 RESID 555 (W): N 120.789 120.789 119.915 0.874 RESID 555 (W): HA 4.790 4.790 4.652 0.138 RESID 555 (W): C 176.837 176.837 178.638 -1.801 RESID 555 (W): CA 59.458 59.458 60.665 -1.207 RESID 555 (W): CB 30.606 30.606 29.500 1.105 RESID 555 (W): H 8.151 8.151 7.769 0.382 RESID 556 (S): N 110.579 110.579 115.525 -4.946 RESID 556 (S): HA 4.169 4.169 4.139 0.030 RESID 556 (S): C 177.169 177.169 176.324 0.845 RESID 556 (S): CA 61.964 61.964 61.934 0.030 RESID 556 (S): H 8.263 8.263 8.542 -0.279 RESID 557 (R): N 122.546 122.546 121.281 1.265 RESID 557 (R): CA 59.314 59.314 57.778 1.536 RESID 557 (R): CB 30.188 30.188 29.824 0.364 RESID 557 (R): H 7.594 7.594 7.284 0.310 RESID 558 (L): N 120.695 120.695 120.466 0.229 RESID 558 (L): HA 3.902 3.902 3.885 0.017 RESID 558 (L): C 178.293 178.293 179.227 -0.934 RESID 558 (L): CA 57.989 57.989 57.765 0.224 RESID 558 (L): CB 41.974 41.974 41.412 0.562 RESID 558 (L): H 8.143 8.143 7.987 0.156 RESID 559 (L): N 115.713 115.713 116.507 -0.794 RESID 559 (L): HA 3.643 3.643 3.982 -0.339 RESID 559 (L): C 178.818 178.818 178.833 -0.015 RESID 559 (L): CA 56.773 56.773 56.685 0.088 RESID 559 (L): CB 41.434 41.434 41.111 0.323 RESID 559 (L): H 7.725 7.725 8.144 -0.419 RESID 560 (G): N 103.312 103.312 106.099 -2.787 RESID 560 (G): C 173.364 173.364 174.198 -0.834 RESID 560 (G): CA 45.029 45.029 45.529 -0.500 RESID 560 (G): H 7.311 7.311 7.774 -0.463 RESID 561 (D): N 122.455 122.455 117.390 5.065 RESID 561 (D): HA 4.847 4.847 4.808 0.039 RESID 561 (D): C 173.909 173.909 174.888 -0.979 RESID 561 (D): CA 52.302 52.302 53.152 -0.850 RESID 561 (D): CB 41.362 41.362 43.770 -2.408 RESID 561 (D): H 7.532 7.532 7.607 -0.075 RESID 562 (A): N 125.643 125.643 126.506 -0.863 RESID 562 (A): HA 4.019 4.019 4.074 -0.055 RESID 562 (A): C 180.109 180.109 178.866 1.243 RESID 562 (A): CA 55.660 55.660 55.456 0.204 RESID 562 (A): CB 18.980 18.980 19.375 -0.396 RESID 562 (A): H 8.372 8.372 8.665 -0.293 RESID 563 (K): N 117.354 117.354 116.770 0.584 RESID 563 (K): HA 4.116 4.116 4.024 0.092 RESID 563 (K): C 179.293 179.293 178.100 1.193 RESID 563 (K): CA 59.459 59.459 58.562 0.897 RESID 563 (K): CB 32.165 32.165 31.765 0.400 RESID 563 (K): H 8.111 8.111 7.996 0.115 RESID 564 (E): N 120.953 120.953 121.154 -0.201 RESID 564 (E): HA 4.207 4.207 4.132 0.075 RESID 564 (E): C 179.679 179.679 178.341 1.338 RESID 564 (E): CA 58.683 58.683 58.206 0.477 RESID 564 (E): CB 29.403 29.403 29.075 0.329 RESID 564 (E): H 7.725 7.725 7.723 0.002 RESID 565 (L): N 120.534 120.534 121.219 -0.685 RESID 565 (L): HA 4.117 4.117 3.694 0.423 RESID 565 (L): C 178.692 178.692 178.507 0.185 RESID 565 (L): CA 57.883 57.883 57.785 0.098 RESID 565 (L): CB 40.916 40.916 41.690 -0.774 RESID 565 (L): H 8.668 8.668 8.240 0.428 RESID 566 (A): N 119.170 119.170 120.218 -1.048 RESID 566 (A): HA 3.904 3.904 3.802 0.102 RESID 566 (A): C 179.042 179.042 179.156 -0.114 RESID 566 (A): CA 55.916 55.916 55.265 0.651 RESID 566 (A): CB 17.972 17.972 17.838 0.134 RESID 566 (A): H 8.474 8.474 8.567 -0.093 RESID 567 (N): N 115.725 115.725 116.681 -0.956 RESID 567 (N): HA 4.479 4.479 4.482 -0.003 RESID 567 (N): CA 57.014 57.014 56.229 0.785 RESID 567 (N): CB 38.597 38.597 38.404 0.193 RESID 567 (N): H 7.555 7.555 7.673 -0.118 RESID 568 (I): N 118.231 118.231 118.711 -0.480 RESID 568 (I): HA 4.125 4.125 4.028 0.097 RESID 568 (I): C 179.766 179.766 178.447 1.319 RESID 568 (I): CA 64.168 64.168 63.817 0.351 RESID 568 (I): CB 38.547 38.547 38.633 -0.086 RESID 568 (I): H 7.832 7.832 7.395 0.437 RESID 569 (L): N 120.962 120.962 120.639 0.323 RESID 569 (L): HA 4.114 4.114 3.957 0.157 RESID 569 (L): C 179.633 179.633 179.170 0.463 RESID 569 (L): CA 58.463 58.463 57.559 0.903 RESID 569 (L): CB 42.056 42.056 41.472 0.584 RESID 569 (L): H 8.705 8.705 8.263 0.442 RESID 570 (K): N 116.318 116.318 118.494 -2.176 RESID 570 (K): HA 3.933 3.933 4.087 -0.154 RESID 570 (K): C 177.691 177.691 177.815 -0.124 RESID 570 (K): CA 60.750 60.750 58.672 2.078 RESID 570 (K): CB 32.439 32.439 32.042 0.397 RESID 570 (K): H 8.889 8.889 8.258 0.631 RESID 571 (Y): N 119.628 119.628 119.145 0.483 RESID 571 (Y): HA 4.596 4.596 4.386 0.210 RESID 571 (Y): C 171.958 171.958 175.811 -3.853 RESID 571 (Y): CA 59.022 59.022 59.477 -0.455 RESID 571 (Y): CB 38.970 38.970 38.531 0.440 RESID 571 (Y): H 7.557 7.557 8.128 -0.571 RESID 572 (H): N 108.692 108.692 116.439 -7.747 RESID 572 (H): HA 4.206 4.206 4.403 -0.197 RESID 572 (H): C 173.668 173.668 174.405 -0.737 RESID 572 (H): CA 58.880 58.880 58.447 0.433 RESID 572 (H): CB 28.164 28.164 29.867 -1.703 RESID 572 (H): H 7.583 7.583 7.611 -0.028 RESID 573 (I): N 117.585 117.585 118.531 -0.946 RESID 573 (I): HA 5.236 5.236 4.513 0.723 RESID 573 (I): C 175.634 175.634 175.108 0.526 RESID 573 (I): CA 59.501 59.501 60.049 -0.548 RESID 573 (I): CB 40.955 40.955 40.421 0.534 RESID 573 (I): H 7.283 7.283 7.002 0.281 RESID 574 (G): N 111.783 111.783 112.763 -0.980 RESID 574 (G): C 173.914 173.914 174.752 -0.838 RESID 574 (G): CA 43.960 43.960 44.022 -0.062 RESID 574 (G): H 10.218 10.218 8.912 1.306 RESID 575 (D): N 120.537 120.537 117.882 2.655 RESID 575 (D): HA 4.759 4.759 4.733 0.026 RESID 575 (D): C 174.756 174.756 175.658 -0.902 RESID 575 (D): CA 53.707 53.707 53.866 -0.159 RESID 575 (D): CB 41.029 41.029 41.342 -0.313 RESID 575 (D): H 8.361 8.361 8.212 0.149 RESID 576 (E): N 114.270 114.270 115.370 -1.100 RESID 576 (E): HA 4.472 4.472 4.621 -0.149 RESID 576 (E): CA 54.500 54.500 54.305 0.195 RESID 576 (E): CB 33.422 33.422 32.101 1.321 RESID 576 (E): H 7.266 7.266 7.665 -0.399 RESID 577 (I): N 120.961 120.961 121.146 -0.185 RESID 577 (I): HA 3.570 3.570 4.660 -1.090 RESID 577 (I): C 174.815 174.815 175.660 -0.845 RESID 577 (I): CA 62.347 62.347 61.284 1.063 RESID 577 (I): CB 38.390 38.390 38.589 -0.199 RESID 577 (I): H 8.514 8.514 8.575 -0.061 RESID 578 (L): N 132.660 132.660 130.627 2.033 RESID 578 (L): HA 4.779 4.779 4.719 0.060 RESID 578 (L): C 174.161 174.161 175.523 -1.362 RESID 578 (L): CA 53.881 53.881 53.351 0.530 RESID 578 (L): CB 44.088 44.088 42.790 1.298 RESID 578 (L): H 7.973 7.973 8.801 -0.828 RESID 579 (V): N 118.506 118.506 119.336 -0.830 RESID 579 (V): HA 4.767 4.767 4.438 0.329 RESID 579 (V): C 178.415 178.415 177.043 1.372 RESID 579 (V): CA 59.505 59.505 61.104 -1.599 RESID 579 (V): CB 33.491 33.491 33.050 0.441 RESID 579 (V): H 7.968 7.968 7.994 -0.026 RESID 580 (S): N 121.910 121.910 117.618 4.292 RESID 580 (S): HA 3.828 3.828 4.293 -0.465 RESID 580 (S): C 177.014 177.014 175.551 1.463 RESID 580 (S): CA 62.856 62.856 60.751 2.105 RESID 580 (S): CB 62.118 62.118 63.036 -0.918 RESID 580 (S): H 11.091 11.091 8.925 2.166 RESID 581 (G): N 107.507 107.507 106.618 0.889 RESID 581 (G): C 174.753 174.753 175.213 -0.460 RESID 581 (G): CA 45.933 45.933 45.630 0.303 RESID 581 (G): H 8.283 8.283 8.171 0.112 RESID 582 (G): N 107.844 107.844 108.582 -0.738 RESID 582 (G): C 174.383 174.383 174.577 -0.194 RESID 582 (G): CA 44.437 44.437 44.405 0.032 RESID 582 (G): H 8.244 8.244 7.896 0.348 RESID 583 (I): N 120.981 120.981 123.747 -2.766 RESID 583 (I): HA 3.820 3.820 3.819 0.001 RESID 583 (I): C 175.634 175.634 175.472 0.162 RESID 583 (I): CA 62.879 62.879 62.761 0.118 RESID 583 (I): CB 39.028 39.028 36.983 2.045 RESID 583 (I): H 7.307 7.307 7.510 -0.203 RESID 584 (G): N 112.078 112.078 113.923 -1.845 RESID 584 (G): C 173.113 173.113 173.973 -0.860 RESID 584 (G): CA 45.639 45.639 44.156 1.483 RESID 584 (G): H 7.953 7.953 7.735 0.218 RESID 585 (A): N 125.109 125.109 121.465 3.644 RESID 585 (A): HA 4.312 4.312 4.319 -0.007 RESID 585 (A): C 177.336 177.336 176.999 0.337 RESID 585 (A): CA 54.080 54.080 54.572 -0.492 RESID 585 (A): CB 19.745 19.745 19.299 0.446 RESID 585 (A): H 8.295 8.295 8.364 -0.069 RESID 586 (L): N 118.488 118.488 116.117 2.371 RESID 586 (L): HA 4.716 4.716 5.212 -0.496 RESID 586 (L): C 175.578 175.578 175.033 0.545 RESID 586 (L): CA 56.100 56.100 54.389 1.711 RESID 586 (L): CB 43.651 43.651 45.541 -1.890 RESID 586 (L): H 7.801 7.801 7.589 0.212 RESID 587 (V): N 127.976 127.976 126.335 1.641 RESID 587 (V): HA 4.308 4.308 4.472 -0.164 RESID 587 (V): C 174.142 174.142 173.570 0.572 RESID 587 (V): CA 61.428 61.428 60.170 1.258 RESID 587 (V): CB 35.784 35.784 35.205 0.579 RESID 587 (V): H 9.510 9.510 9.305 0.205 RESID 588 (R): N 125.359 125.359 128.832 -3.473 RESID 588 (R): HA 5.257 5.257 5.086 0.171 RESID 588 (R): C 175.003 175.003 174.709 0.294 RESID 588 (R): CA 54.807 54.807 54.258 0.548 RESID 588 (R): H 8.622 8.622 8.341 0.281 RESID 589 (L): N 127.862 127.862 125.741 2.121 RESID 589 (L): HA 4.572 4.572 4.740 -0.168 RESID 589 (L): C 174.955 174.955 175.393 -0.438 RESID 589 (L): CA 53.115 53.115 53.078 0.037 RESID 589 (L): CB 46.021 46.021 45.187 0.834 RESID 589 (L): H 8.830 8.830 8.936 -0.106 RESID 590 (K): N 129.215 129.215 127.500 1.715 RESID 590 (K): HA 4.062 4.062 4.395 -0.333 RESID 590 (K): C 174.635 174.635 176.344 -1.709 RESID 590 (K): CA 58.307 58.307 57.048 1.259 RESID 590 (K): CB 32.514 32.514 33.414 -0.900 RESID 590 (K): H 9.429 9.429 8.847 0.582 RESID 591 (S): N 121.512 121.512 118.637 2.875 RESID 591 (S): HA 5.581 5.581 5.116 0.465 RESID 591 (S): C 178.007 178.007 175.541 2.466 RESID 591 (S): CA 58.234 58.234 56.562 1.672 RESID 591 (S): CB 67.287 67.287 65.956 1.331 RESID 591 (S): H 7.995 7.995 8.544 -0.549 RESID 592 (L): N 121.124 121.124 119.899 1.225 RESID 592 (L): HA 4.300 4.300 4.322 -0.022 RESID 592 (L): C 178.518 178.518 178.677 -0.159 RESID 592 (L): CA 57.245 57.245 56.883 0.362 RESID 592 (L): CB 41.313 41.313 42.083 -0.770 RESID 592 (L): H 9.336 9.336 8.457 0.879 RESID 593 (Q): N 118.739 118.739 118.162 0.577 RESID 593 (Q): HA 4.249 4.249 4.131 0.118 RESID 593 (Q): C 176.082 176.082 177.389 -1.307 RESID 593 (Q): CA 56.540 56.540 57.966 -1.426 RESID 593 (Q): CB 27.654 27.654 29.483 -1.829 RESID 593 (Q): H 7.491 7.491 7.730 -0.239 RESID 594 (G): N 109.382 109.382 106.209 3.173 RESID 594 (G): C 174.393 174.393 174.124 0.269 RESID 594 (G): CA 45.457 45.457 44.711 0.746 RESID 594 (G): H 7.631 7.631 7.804 -0.173 RESID 595 (D): N 121.087 121.087 121.919 -0.832 RESID 595 (D): HA 4.863 4.863 4.937 -0.074 RESID 595 (D): C 177.273 177.273 174.486 2.787 RESID 595 (D): CA 54.520 54.520 53.218 1.302 RESID 595 (D): CB 41.277 41.277 43.169 -1.892 RESID 595 (D): H 8.650 8.650 8.291 0.359 RESID 596 (K): N 119.713 119.713 117.474 2.239 RESID 596 (K): HA 5.025 5.025 4.630 0.395 RESID 596 (K): C 176.566 176.566 175.848 0.718 RESID 596 (K): CA 56.274 56.274 55.006 1.268 RESID 596 (K): CB 33.771 33.771 34.460 -0.689 RESID 596 (K): H 9.028 9.028 8.389 0.639 RESID 597 (L): N 125.754 125.754 125.513 0.241 RESID 597 (L): HA 4.398 4.398 4.713 -0.315 RESID 597 (L): C 176.144 176.144 176.766 -0.622 RESID 597 (L): CA 53.899 53.899 53.987 -0.089 RESID 597 (L): CB 45.148 45.148 42.127 3.021 RESID 597 (L): H 9.336 9.336 9.120 0.216 RESID 598 (E): N 121.101 121.101 126.653 -5.552 RESID 598 (E): HA 4.662 4.662 4.345 0.317 RESID 598 (E): C 175.132 175.132 175.525 -0.393 RESID 598 (E): CA 55.714 55.714 55.540 0.174 RESID 598 (E): CB 30.542 30.542 29.217 1.325 RESID 598 (E): H 8.368 8.368 9.083 -0.715 RESID 599 (V): N 130.595 130.595 126.806 3.789 RESID 599 (V): HA 5.046 5.046 4.261 0.785 RESID 599 (V): C 173.759 173.759 175.061 -1.302 RESID 599 (V): CA 61.081 61.081 61.557 -0.476 RESID 599 (V): CB 32.873 32.873 31.621 1.252 RESID 599 (V): H 9.337 9.337 7.868 1.469 RESID 600 (S): N 119.887 119.887 121.820 -1.933 RESID 600 (S): HA 4.943 4.943 4.893 0.050 RESID 600 (S): C 171.934 171.934 172.294 -0.360 RESID 600 (S): CA 56.540 56.540 56.294 0.246 RESID 600 (S): CB 67.405 67.405 65.728 1.677 RESID 600 (S): H 9.033 9.033 8.751 0.282 RESID 601 (L): N 123.007 123.007 125.460 -2.453 RESID 601 (L): HA 5.047 5.047 5.054 -0.007 RESID 601 (L): C 175.767 175.767 174.649 1.118 RESID 601 (L): CA 54.324 54.324 54.409 -0.085 RESID 601 (L): CB 45.374 45.374 46.099 -0.725 RESID 601 (L): H 7.930 7.930 8.517 -0.587 RESID 602 (K): N 126.480 126.480 127.180 -0.700 RESID 602 (K): HA 4.457 4.457 4.557 -0.100 RESID 602 (K): CA 55.707 55.707 56.329 -0.622 RESID 602 (K): CB 35.032 35.032 33.732 1.300 RESID 602 (K): H 8.335 8.335 8.810 -0.475 RESID 603 (N): HA 4.296 4.296 4.382 -0.086 RESID 603 (N): C 174.156 174.156 174.747 -0.591 RESID 603 (N): CA 54.724 54.724 53.935 0.789 RESID 603 (N): CB 37.168 37.168 37.734 -0.566 RESID 604 (N): N 108.763 108.763 111.887 -3.124 RESID 604 (N): HA 4.167 4.167 4.217 -0.050 RESID 604 (N): C 173.754 173.754 173.535 0.219 RESID 604 (N): CA 55.146 55.146 55.272 -0.126 RESID 604 (N): CB 38.249 38.249 38.484 -0.235 RESID 604 (N): H 8.682 8.682 8.352 0.330 RESID 605 (V): N 121.612 121.612 121.763 -0.151 RESID 605 (V): HA 4.285 4.285 4.109 0.176 RESID 605 (V): C 176.332 176.332 175.828 0.504 RESID 605 (V): CA 62.112 62.112 62.165 -0.053 RESID 605 (V): CB 34.425 34.425 31.044 3.381 RESID 605 (V): H 7.906 7.906 7.353 0.553 RESID 606 (V): N 133.233 133.233 130.451 2.782 RESID 606 (V): HA 4.615 4.615 4.554 0.061 RESID 606 (V): C 174.697 174.697 175.787 -1.090 RESID 606 (V): CA 61.712 61.712 62.545 -0.834 RESID 606 (V): CB 32.254 32.254 32.846 -0.592 RESID 606 (V): H 9.422 9.422 8.322 1.100 RESID 607 (S): N 120.829 120.829 123.378 -2.549 RESID 607 (S): HA 5.360 5.360 5.300 0.060 RESID 607 (S): C 171.938 171.938 173.138 -1.200 RESID 607 (S): CA 57.031 57.031 57.252 -0.221 RESID 607 (S): CB 66.490 66.490 64.050 2.440 RESID 607 (S): H 9.113 9.113 9.108 0.005 RESID 608 (V): N 121.130 121.130 125.415 -4.285 RESID 608 (V): HA 4.797 4.797 4.850 -0.053 RESID 608 (V): C 173.930 173.930 174.985 -1.055 RESID 608 (V): CA 57.351 57.351 59.159 -1.808 RESID 608 (V): CB 33.964 33.964 33.564 0.400 RESID 608 (V): H 9.120 9.120 8.716 0.404 RESID 609 (N): N 128.284 128.284 127.052 1.232 RESID 609 (N): HA 4.271 4.271 4.389 -0.118 RESID 609 (N): C 175.369 175.369 174.762 0.607 RESID 609 (N): CA 54.004 54.004 54.626 -0.622 RESID 609 (N): CB 35.927 35.927 36.572 -0.645 RESID 609 (N): H 9.777 9.777 8.814 0.963 RESID 610 (K): N 107.711 107.711 111.135 -3.424 RESID 610 (K): HA 3.660 3.660 4.007 -0.347 RESID 610 (K): C 175.573 175.573 175.289 0.284 RESID 610 (K): CA 58.404 58.404 57.170 1.234 RESID 610 (K): CB 30.549 30.549 29.931 0.618 RESID 610 (K): H 8.290 8.290 8.483 -0.193 RESID 611 (E): N 125.822 125.822 118.944 6.878 RESID 611 (E): HA 4.763 4.763 4.769 -0.006 RESID 611 (E): CA 52.981 52.981 53.414 -0.433 RESID 611 (E): CB 29.509 29.509 31.474 -1.965 RESID 611 (E): H 8.595 8.595 7.944 0.651 RESID 612 (P): HA 4.682 4.682 4.833 -0.151 RESID 612 (P): C 177.310 177.310 176.445 0.865 RESID 612 (P): CA 62.649 62.649 62.262 0.387 RESID 612 (P): CB 32.139 32.139 31.941 0.198 RESID 613 (V): N 124.773 124.773 124.424 0.349 RESID 613 (V): HA 4.274 4.274 4.125 0.149 RESID 613 (V): C 176.558 176.558 176.193 0.365 RESID 613 (V): CA 62.350 62.350 62.306 0.044 RESID 613 (V): CB 32.473 32.473 32.199 0.274 RESID 613 (V): H 9.214 9.214 8.782 0.432 RESID 614 (A): N 132.583 132.583 132.318 0.265 RESID 614 (A): HA 4.321 4.321 4.364 -0.043 RESID 614 (A): C 178.354 178.354 177.323 1.031 RESID 614 (A): CA 53.995 53.995 53.771 0.224 RESID 614 (A): CB 19.616 19.616 19.903 -0.287 RESID 614 (A): H 8.935 8.935 8.966 -0.031 RESID 615 (E): N 115.172 115.172 117.978 -2.806 RESID 615 (E): HA 4.866 4.866 4.896 -0.030 RESID 615 (E): CA 53.432 53.432 52.946 0.486 RESID 615 (E): CB 31.554 31.554 31.497 0.057 RESID 615 (E): H 6.867 6.867 7.787 -0.920 RESID 616 (P): HA 5.651 5.651 4.795 0.856 RESID 616 (P): C 177.099 177.099 176.639 0.460 RESID 616 (P): CA 61.960 61.960 63.206 -1.246 RESID 616 (P): CB 33.618 33.618 32.857 0.761 RESID 617 (D): N 114.290 114.290 116.960 -2.670 RESID 617 (D): HA 3.881 3.881 4.165 -0.284 RESID 617 (D): C 174.967 174.967 176.356 -1.389 RESID 617 (D): CA 54.921 54.921 55.189 -0.268 RESID 617 (D): CB 37.857 37.857 40.486 -2.629 RESID 617 (D): H 9.727 9.727 7.903 1.824 RESID 618 (I): N 121.048 121.048 119.829 1.219 RESID 618 (I): HA 4.037 4.037 4.072 -0.035 RESID 618 (I): C 175.869 175.869 175.433 0.436 RESID 618 (I): CA 62.807 62.807 60.952 1.855 RESID 618 (I): CB 36.618 36.618 36.537 0.081 RESID 618 (I): H 8.750 8.750 8.152 0.598 RESID 619 (M): N 125.674 125.674 126.414 -0.740 RESID 619 (M): HA 4.601 4.601 4.390 0.211 RESID 619 (M): C 174.817 174.817 175.525 -0.708 RESID 619 (M): CA 54.936 54.936 55.881 -0.945 RESID 619 (M): CB 31.313 31.313 33.283 -1.970 RESID 619 (M): H 8.080 8.080 7.862 0.218 RESID 620 (A): N 122.849 122.849 123.814 -0.965 RESID 620 (A): HA 4.902 4.902 4.788 0.114 RESID 620 (A): C 177.908 177.908 178.197 -0.289 RESID 620 (A): CA 49.986 49.986 50.426 -0.440 RESID 620 (A): CB 23.115 23.115 21.626 1.489 RESID 620 (A): H 8.377 8.377 8.709 -0.332 RESID 621 (T): N 111.104 111.104 110.971 0.133 RESID 621 (T): HA 4.051 4.051 4.196 -0.145 RESID 621 (T): C 176.320 176.320 175.158 1.162 RESID 621 (T): CA 64.524 64.524 64.811 -0.287 RESID 621 (T): CB 68.391 68.391 68.995 -0.604 RESID 621 (T): H 9.183 9.183 8.537 0.646 RESID 622 (N): N 117.445 117.445 117.484 -0.039 RESID 622 (N): HA 5.030 5.030 5.016 0.014 RESID 622 (N): C 173.263 173.263 174.533 -1.270 RESID 622 (N): CA 51.203 51.203 51.803 -0.600 RESID 622 (N): CB 37.076 37.076 38.621 -1.545 RESID 622 (N): H 7.969 7.969 8.058 -0.089 RESID 623 (G): N 102.705 102.705 107.048 -4.343 RESID 623 (G): C 169.925 169.925 171.691 -1.766 RESID 623 (G): CA 46.709 46.709 45.162 1.547 RESID 623 (G): H 6.921 6.921 7.245 -0.324 RESID 624 (V): N 119.913 119.913 119.643 0.270 RESID 624 (V): HA 4.877 4.877 4.497 0.380 RESID 624 (V): C 170.887 170.887 173.131 -2.244 RESID 624 (V): CA 58.527 58.527 59.160 -0.633 RESID 624 (V): CB 34.967 34.967 35.604 -0.637 RESID 624 (V): H 8.485 8.485 8.329 0.156 RESID 625 (V): N 127.599 127.599 126.716 0.883 RESID 625 (V): HA 4.619 4.619 4.894 -0.275 RESID 625 (V): C 172.882 172.882 174.108 -1.226 RESID 625 (V): CA 60.534 60.534 60.113 0.421 RESID 625 (V): CB 34.184 34.184 35.173 -0.989 RESID 625 (V): H 9.106 9.106 8.510 0.596 RESID 626 (H): N 124.292 124.292 123.752 0.540 RESID 626 (H): HA 5.494 5.494 5.142 0.352 RESID 626 (H): C 175.629 175.629 174.878 0.751 RESID 626 (H): CA 53.247 53.247 54.112 -0.865 RESID 626 (H): CB 34.369 34.369 32.645 1.724 RESID 626 (H): H 8.754 8.754 8.617 0.137 RESID 627 (V): N 124.493 124.493 126.614 -2.121 RESID 627 (V): HA 4.512 4.512 4.550 -0.038 RESID 627 (V): C 176.349 176.349 175.844 0.505 RESID 627 (V): CA 64.730 64.730 63.812 0.919 RESID 627 (V): CB 32.980 32.980 31.694 1.286 RESID 627 (V): H 8.812 8.812 8.864 -0.052 RESID 628 (I): N 121.077 121.077 123.117 -2.040 RESID 628 (I): HA 5.118 5.118 4.801 0.317 RESID 628 (I): C 175.190 175.190 176.296 -1.106 RESID 628 (I): CA 60.217 60.217 58.812 1.405 RESID 628 (I): CB 42.539 42.539 40.569 1.970 RESID 628 (I): H 8.629 8.629 9.084 -0.455 RESID 629 (T): N 108.406 108.406 110.112 -1.706 RESID 629 (T): HA 4.671 4.671 4.612 0.059 RESID 629 (T): C 172.980 172.980 174.332 -1.352 RESID 629 (T): CA 61.381 61.381 61.135 0.246 RESID 629 (T): CB 68.784 68.784 70.206 -1.422 RESID 629 (T): H 9.368 9.368 9.332 0.036 RESID 630 (N): N 117.533 117.533 118.332 -0.799 RESID 630 (N): HA 4.754 4.754 4.931 -0.177 RESID 630 (N): C 172.493 172.493 173.932 -1.439 RESID 630 (N): CA 52.575 52.575 51.574 1.001 RESID 630 (N): CB 43.079 43.079 41.670 1.409 RESID 630 (N): H 7.355 7.355 7.960 -0.605 RESID 631 (V): N 117.886 117.886 121.173 -3.287 RESID 631 (V): HA 3.914 3.914 4.321 -0.407 RESID 631 (V): C 176.909 176.909 176.019 0.890 RESID 631 (V): CA 62.424 62.424 62.817 -0.393 RESID 631 (V): CB 32.453 32.453 33.056 -0.603 RESID 631 (V): H 8.087 8.087 8.509 -0.422 RESID 632 (L): N 130.948 130.948 125.947 5.001 RESID 632 (L): HA 4.220 4.220 4.712 -0.492 RESID 632 (L): CA 55.468 55.468 53.912 1.556 RESID 632 (L): H 10.937 10.937 8.558 2.379 RESID 633 (Q): N 118.157 118.157 119.686 -1.529 RESID 633 (Q): HA 4.361 4.361 4.499 -0.138 RESID 633 (Q): CA 55.043 55.043 54.751 0.292 RESID 633 (Q): CB 31.449 31.449 31.616 -0.168 RESID 633 (Q): H 7.992 7.992 8.234 -0.242 N HA C CA CB H RESID 503 (G): -0.269 ----- 0.444 -0.317 ----- -0.329 RESID 504 (T): -2.115 -0.310 -0.093 2.067 1.587 1.346 RESID 505 (V): -2.586 -0.379 -0.791 0.069 0.764 0.587 RESID 506 (M): -3.883 0.241 0.179 -2.103 -1.008 -0.711 RESID 507 (D): 0.392 -0.157 1.228 0.409 -0.629 -0.235 RESID 508 (V): 1.477 -0.134 0.698 -0.401 0.418 0.002 RESID 509 (L): -1.829 -0.350 -0.457 -0.871 0.711 -0.027 RESID 510 (K): -4.299 -0.182 0.006 0.283 0.380 0.572 RESID 511 (G): -2.465 ----- -0.984 0.962 ----- -0.172 RESID 512 (D): 0.044 0.218 ----- -0.276 0.798 -0.495 RESID 513 (N): ----- -0.140 0.592 0.664 -0.792 ----- RESID 514 (R): 0.825 -0.025 -0.975 -0.286 0.343 0.010 RESID 515 (F): -3.903 0.688 -0.661 0.629 0.329 0.130 RESID 516 (S): -1.278 -0.143 2.079 1.010 -0.980 -0.357 RESID 517 (M): 3.418 -0.253 -0.233 2.722 0.725 1.009 RESID 518 (L): 2.204 -0.122 0.355 0.090 -0.587 0.578 RESID 519 (V): -0.184 -0.206 0.102 1.125 0.404 0.973 RESID 520 (A): 1.283 0.294 1.726 0.170 -0.359 0.058 RESID 521 (A): 0.980 -0.050 -1.015 0.256 -0.571 0.921 RESID 522 (I): 1.402 -0.162 0.360 0.642 0.947 0.652 RESID 523 (Q): -1.889 0.132 0.829 -0.262 -0.633 -0.594 RESID 524 (S): 1.799 ----- 0.119 0.910 0.179 0.110 RESID 525 (A): -0.714 -0.098 -1.460 -0.206 0.980 0.885 RESID 526 (G): -0.928 ----- 1.026 0.660 ----- -0.245 RESID 527 (L): -1.223 0.149 -1.843 0.120 4.489 0.390 RESID 528 (T): 1.379 -0.327 -0.678 -0.332 0.525 -0.590 RESID 529 (E): -1.898 -0.043 0.842 -0.184 -0.645 0.453 RESID 530 (T): 1.860 -0.295 -0.472 0.903 0.592 0.448 RESID 531 (L): -3.095 -0.222 -2.115 -0.658 0.090 -0.534 RESID 532 (N): 1.769 0.295 -0.351 -2.003 1.612 -0.526 RESID 533 (R): -1.635 0.082 -0.320 -0.034 0.311 0.025 RESID 534 (E): -2.851 -0.146 0.309 0.363 -0.346 -0.051 RESID 535 (G): 1.659 ----- -1.395 0.554 ----- -0.600 RESID 536 (V): -2.488 -0.402 -0.851 -0.171 0.721 -0.661 RESID 537 (Y): -5.931 0.089 1.027 0.494 -0.413 -0.512 RESID 538 (T): -2.208 -0.021 -0.201 -0.035 1.132 -0.694 RESID 539 (V): -0.926 -0.501 -0.611 0.371 1.677 0.080 RESID 540 (F): 0.282 0.521 -1.813 0.164 -0.973 0.404 RESID 541 (A): -3.872 -0.274 ----- 0.199 3.697 -0.316 RESID 542 (P): ----- 0.260 1.114 -1.827 -0.578 ----- RESID 543 (T): -2.436 -0.296 0.429 1.145 1.383 -0.433 RESID 544 (N): 0.235 0.109 1.233 -0.511 -0.978 -0.071 RESID 545 (E): -2.307 -0.221 0.619 1.489 -0.374 0.580 RESID 546 (A): 0.373 -0.142 1.405 0.245 1.171 0.094 RESID 547 (F): 2.007 0.080 2.682 2.996 0.793 0.384 RESID 548 (R): -0.831 ----- -0.993 1.026 -1.184 0.532 RESID 549 (A): -2.725 -0.039 0.860 0.464 -0.413 -0.702 RESID 550 (L): 2.363 -0.277 ----- 1.331 -0.067 -0.189 RESID 551 (P): ----- -0.178 ----- 0.226 -0.184 ----- RESID 552 (P): ----- 0.239 ----- 0.244 0.185 ----- RESID 553 (R): ----- ----- -0.309 1.601 0.540 ----- RESID 554 (E): -0.403 0.434 ----- -1.953 0.489 -0.209 RESID 555 (W): 0.874 0.138 -1.801 -1.207 1.105 0.382 RESID 556 (S): -4.946 0.030 0.845 0.030 ----- -0.279 RESID 557 (R): 1.265 ----- ----- 1.536 0.364 0.310 RESID 558 (L): 0.229 0.017 -0.934 0.224 0.562 0.156 RESID 559 (L): -0.794 -0.339 -0.015 0.088 0.323 -0.419 RESID 560 (G): -2.787 ----- -0.834 -0.500 ----- -0.463 RESID 561 (D): 5.065 0.039 -0.979 -0.850 -2.408 -0.075 RESID 562 (A): -0.863 -0.055 1.243 0.204 -0.396 -0.293 RESID 563 (K): 0.584 0.092 1.193 0.897 0.400 0.115 RESID 564 (E): -0.201 0.075 1.338 0.477 0.329 0.002 RESID 565 (L): -0.685 0.423 0.185 0.098 -0.774 0.428 RESID 566 (A): -1.048 0.102 -0.114 0.651 0.134 -0.093 RESID 567 (N): -0.956 -0.003 ----- 0.785 0.193 -0.118 RESID 568 (I): -0.480 0.097 1.319 0.351 -0.086 0.437 RESID 569 (L): 0.323 0.157 0.463 0.903 0.584 0.442 RESID 570 (K): -2.176 -0.154 -0.124 2.078 0.397 0.631 RESID 571 (Y): 0.483 0.210 -3.853 -0.455 0.440 -0.571 RESID 572 (H): -7.747 -0.197 -0.737 0.433 -1.703 -0.028 RESID 573 (I): -0.946 0.723 0.526 -0.548 0.534 0.281 RESID 574 (G): -0.980 ----- -0.838 -0.062 ----- 1.306 RESID 575 (D): 2.655 0.026 -0.902 -0.159 -0.313 0.149 RESID 576 (E): -1.100 -0.149 ----- 0.195 1.321 -0.399 RESID 577 (I): -0.185 -1.090 -0.845 1.063 -0.199 -0.061 RESID 578 (L): 2.033 0.060 -1.362 0.530 1.298 -0.828 RESID 579 (V): -0.830 0.329 1.372 -1.599 0.441 -0.026 RESID 580 (S): 4.292 -0.465 1.463 2.105 -0.918 2.166 RESID 581 (G): 0.889 ----- -0.460 0.303 ----- 0.112 RESID 582 (G): -0.738 ----- -0.194 0.032 ----- 0.348 RESID 583 (I): -2.766 0.001 0.162 0.118 2.045 -0.203 RESID 584 (G): -1.845 ----- -0.860 1.483 ----- 0.218 RESID 585 (A): 3.644 -0.007 0.337 -0.492 0.446 -0.069 RESID 586 (L): 2.371 -0.496 0.545 1.711 -1.890 0.212 RESID 587 (V): 1.641 -0.164 0.572 1.258 0.579 0.205 RESID 588 (R): -3.473 0.171 0.294 0.548 ----- 0.281 RESID 589 (L): 2.121 -0.168 -0.438 0.037 0.834 -0.106 RESID 590 (K): 1.715 -0.333 -1.709 1.259 -0.900 0.582 RESID 591 (S): 2.875 0.465 2.466 1.672 1.331 -0.549 RESID 592 (L): 1.225 -0.022 -0.159 0.362 -0.770 0.879 RESID 593 (Q): 0.577 0.118 -1.307 -1.426 -1.829 -0.239 RESID 594 (G): 3.173 ----- 0.269 0.746 ----- -0.173 RESID 595 (D): -0.832 -0.074 2.787 1.302 -1.892 0.359 RESID 596 (K): 2.239 0.395 0.718 1.268 -0.689 0.639 RESID 597 (L): 0.241 -0.315 -0.622 -0.089 3.021 0.216 RESID 598 (E): -5.552 0.317 -0.393 0.174 1.325 -0.715 RESID 599 (V): 3.789 0.785 -1.302 -0.476 1.252 1.469 RESID 600 (S): -1.933 0.050 -0.360 0.246 1.677 0.282 RESID 601 (L): -2.453 -0.007 1.118 -0.085 -0.725 -0.587 RESID 602 (K): -0.700 -0.100 ----- -0.622 1.300 -0.475 RESID 603 (N): ----- -0.086 -0.591 0.789 -0.566 ----- RESID 604 (N): -3.124 -0.050 0.219 -0.126 -0.235 0.330 RESID 605 (V): -0.151 0.176 0.504 -0.053 3.381 0.553 RESID 606 (V): 2.782 0.061 -1.090 -0.834 -0.592 1.100 RESID 607 (S): -2.549 0.060 -1.200 -0.221 2.440 0.005 RESID 608 (V): -4.285 -0.053 -1.055 -1.808 0.400 0.404 RESID 609 (N): 1.232 -0.118 0.607 -0.622 -0.645 0.963 RESID 610 (K): -3.424 -0.347 0.284 1.234 0.618 -0.193 RESID 611 (E): 6.878 -0.006 ----- -0.433 -1.965 0.651 RESID 612 (P): ----- -0.151 0.865 0.387 0.198 ----- RESID 613 (V): 0.349 0.149 0.365 0.044 0.274 0.432 RESID 614 (A): 0.265 -0.043 1.031 0.224 -0.287 -0.031 RESID 615 (E): -2.806 -0.030 ----- 0.486 0.057 -0.920 RESID 616 (P): ----- 0.856 0.460 -1.246 0.761 ----- RESID 617 (D): -2.670 -0.284 -1.389 -0.268 -2.629 1.824 RESID 618 (I): 1.219 -0.035 0.436 1.855 0.081 0.598 RESID 619 (M): -0.740 0.211 -0.708 -0.945 -1.970 0.218 RESID 620 (A): -0.965 0.114 -0.289 -0.440 1.489 -0.332 RESID 621 (T): 0.133 -0.145 1.162 -0.287 -0.604 0.646 RESID 622 (N): -0.039 0.014 -1.270 -0.600 -1.545 -0.089 RESID 623 (G): -4.343 ----- -1.766 1.547 ----- -0.324 RESID 624 (V): 0.270 0.380 -2.244 -0.633 -0.637 0.156 RESID 625 (V): 0.883 -0.275 -1.226 0.421 -0.989 0.596 RESID 626 (H): 0.540 0.352 0.751 -0.865 1.724 0.137 RESID 627 (V): -2.121 -0.038 0.505 0.919 1.286 -0.052 RESID 628 (I): -2.040 0.317 -1.106 1.405 1.970 -0.455 RESID 629 (T): -1.706 0.059 -1.352 0.246 -1.422 0.036 RESID 630 (N): -0.799 -0.177 -1.439 1.001 1.409 -0.605 RESID 631 (V): -3.287 -0.407 0.890 -0.393 -0.603 -0.422 RESID 632 (L): 5.001 -0.492 ----- 1.556 ----- 2.379 RESID 633 (Q): -1.529 -0.138 ----- 0.292 -0.168 -0.242 DATA CS_STAT_INFO N RMS: 2.421 ppm Count: 123 Average Difference: 0.448 +/- 2.389 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 138 Average Difference: 0.006 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 118 Average Difference: 0.070 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 0.957 ppm Count: 132 Average Difference: -0.262 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 118 Average Difference: -0.201 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 123 Average Difference: -0.123 +/- 0.587 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.861 175.861 176.319 -0.458 RESID 502 (M): CA 55.905 55.905 55.018 0.887 RESID 502 (M): CB 34.158 34.158 34.362 -0.204 RESID 503 (G): N 111.094 111.094 105.237 5.857 RESID 503 (G): C 173.998 173.998 172.728 1.270 RESID 503 (G): CA 44.482 44.482 45.058 -0.576 RESID 503 (G): H 8.376 8.376 7.808 0.568 RESID 504 (T): N 111.539 111.539 111.704 -0.165 RESID 504 (T): HA 4.440 4.440 4.836 -0.396 RESID 504 (T): C 176.360 176.360 175.912 0.448 RESID 504 (T): CA 61.986 61.986 59.858 2.128 RESID 504 (T): CB 73.034 73.034 70.886 2.147 RESID 504 (T): H 9.233 9.233 7.928 1.305 RESID 505 (V): N 118.212 118.212 120.147 -1.935 RESID 505 (V): HA 3.250 3.250 3.786 -0.536 RESID 505 (V): C 177.264 177.264 177.048 0.216 RESID 505 (V): CA 67.200 67.200 66.108 1.092 RESID 505 (V): CB 31.657 31.657 31.971 -0.315 RESID 505 (V): H 9.918 9.918 9.291 0.627 RESID 506 (M): N 114.107 114.107 118.270 -4.163 RESID 506 (M): HA 4.361 4.361 4.187 0.174 RESID 506 (M): C 178.097 178.097 177.713 0.384 RESID 506 (M): CA 56.075 56.075 57.695 -1.620 RESID 506 (M): CB 30.910 30.910 32.000 -1.090 RESID 506 (M): H 6.975 6.975 7.508 -0.533 RESID 507 (D): N 120.374 120.374 119.989 0.385 RESID 507 (D): HA 4.255 4.255 4.438 -0.183 RESID 507 (D): C 179.824 179.824 178.507 1.317 RESID 507 (D): CA 58.088 58.088 57.584 0.504 RESID 507 (D): CB 40.526 40.526 40.725 -0.199 RESID 507 (D): H 7.430 7.430 7.700 -0.270 RESID 508 (V): N 121.326 121.326 117.820 3.506 RESID 508 (V): HA 3.567 3.567 3.781 -0.214 RESID 508 (V): C 179.115 179.115 177.077 2.038 RESID 508 (V): CA 66.131 66.131 66.064 0.067 RESID 508 (V): CB 31.666 31.666 31.584 0.082 RESID 508 (V): H 8.174 8.174 8.228 -0.054 RESID 509 (L): N 117.258 117.258 116.077 1.181 RESID 509 (L): HA 4.039 4.039 4.584 -0.545 RESID 509 (L): C 179.091 179.091 179.362 -0.271 RESID 509 (L): CA 57.372 57.372 56.489 0.883 RESID 509 (L): CB 41.839 41.839 41.915 -0.076 RESID 509 (L): H 7.896 7.896 7.387 0.509 RESID 510 (K): N 114.824 114.824 121.166 -6.342 RESID 510 (K): HA 3.959 3.959 4.111 -0.152 RESID 510 (K): C 178.021 178.021 178.305 -0.284 RESID 510 (K): CA 59.047 59.047 59.023 0.024 RESID 510 (K): CB 32.771 32.771 32.363 0.408 RESID 510 (K): H 8.377 8.377 8.086 0.291 RESID 511 (G): N 104.574 104.574 106.396 -1.822 RESID 511 (G): C 172.564 172.564 173.574 -1.010 RESID 511 (G): CA 45.442 45.442 44.582 0.860 RESID 511 (G): H 7.590 7.590 7.910 -0.320 RESID 512 (D): N 120.194 120.194 119.560 0.634 RESID 512 (D): HA 4.992 4.992 4.811 0.181 RESID 512 (D): CA 52.469 52.469 52.489 -0.020 RESID 512 (D): CB 43.985 43.985 43.593 0.392 RESID 512 (D): H 7.074 7.074 7.587 -0.513 RESID 513 (N): HA 4.447 4.447 4.509 -0.062 RESID 513 (N): C 176.709 176.709 177.020 -0.311 RESID 513 (N): CA 55.819 55.819 55.441 0.378 RESID 513 (N): CB 38.100 38.100 39.078 -0.978 RESID 514 (R): N 118.980 118.980 119.233 -0.253 RESID 514 (R): HA 4.139 4.139 4.105 0.034 RESID 514 (R): C 176.109 176.109 176.761 -0.652 RESID 514 (R): CA 58.061 58.061 58.792 -0.731 RESID 514 (R): CB 30.691 30.691 29.994 0.697 RESID 514 (R): H 8.573 8.573 8.463 0.110 RESID 515 (F): N 113.150 113.150 115.151 -2.001 RESID 515 (F): HA 5.793 5.793 5.025 0.768 RESID 515 (F): C 176.420 176.420 176.531 -0.111 RESID 515 (F): CA 55.966 55.966 55.657 0.309 RESID 515 (F): CB 38.644 38.644 38.465 0.179 RESID 515 (F): H 7.592 7.592 7.651 -0.059 RESID 516 (S): N 116.649 116.649 118.519 -1.870 RESID 516 (S): HA 4.062 4.062 4.232 -0.170 RESID 516 (S): C 178.631 178.631 176.333 2.298 RESID 516 (S): CA 62.695 62.695 62.103 0.592 RESID 516 (S): CB 62.147 62.147 63.333 -1.185 RESID 516 (S): H 7.527 7.527 7.501 0.026 RESID 517 (M): N 124.591 124.591 121.371 3.220 RESID 517 (M): HA 4.122 4.122 4.439 -0.317 RESID 517 (M): C 177.503 177.503 177.951 -0.448 RESID 517 (M): CA 59.707 59.707 56.922 2.785 RESID 517 (M): CB 32.304 32.304 31.723 0.581 RESID 517 (M): H 9.271 9.271 8.457 0.814 RESID 518 (L): N 123.039 123.039 120.426 2.613 RESID 518 (L): HA 3.893 3.893 4.107 -0.214 RESID 518 (L): C 178.414 178.414 178.137 0.277 RESID 518 (L): CA 58.118 58.118 58.231 -0.113 RESID 518 (L): CB 41.221 41.221 41.802 -0.581 RESID 518 (L): H 8.587 8.587 8.082 0.505 RESID 519 (V): N 118.518 118.518 118.996 -0.478 RESID 519 (V): HA 3.322 3.322 3.604 -0.282 RESID 519 (V): C 178.032 178.032 178.136 -0.104 RESID 519 (V): CA 67.874 67.874 66.933 0.941 RESID 519 (V): CB 31.600 31.600 30.822 0.778 RESID 519 (V): H 9.070 9.070 8.074 0.996 RESID 520 (A): N 122.534 122.534 121.192 1.342 RESID 520 (A): HA 4.165 4.165 3.903 0.262 RESID 520 (A): C 180.604 180.604 178.910 1.694 RESID 520 (A): CA 55.125 55.125 54.872 0.253 RESID 520 (A): CB 17.702 17.702 18.064 -0.362 RESID 520 (A): H 7.594 7.594 7.444 0.150 RESID 521 (A): N 123.185 123.185 122.326 0.859 RESID 521 (A): HA 3.945 3.945 3.886 0.059 RESID 521 (A): C 178.468 178.468 179.410 -0.942 RESID 521 (A): CA 54.905 54.905 54.773 0.132 RESID 521 (A): CB 17.956 17.956 18.343 -0.387 RESID 521 (A): H 8.549 8.549 7.634 0.915 RESID 522 (I): N 120.269 120.269 118.330 1.939 RESID 522 (I): HA 3.275 3.275 3.450 -0.175 RESID 522 (I): C 178.024 178.024 177.654 0.370 RESID 522 (I): CA 66.015 66.015 65.209 0.806 RESID 522 (I): CB 38.407 38.407 37.336 1.071 RESID 522 (I): H 8.963 8.963 8.204 0.759 RESID 523 (Q): N 118.677 118.677 121.078 -2.401 RESID 523 (Q): HA 4.169 4.169 4.033 0.136 RESID 523 (Q): C 180.200 180.200 179.239 0.961 RESID 523 (Q): CA 58.567 58.567 58.984 -0.417 RESID 523 (Q): CB 27.611 27.611 28.291 -0.680 RESID 523 (Q): H 7.976 7.976 8.344 -0.368 RESID 524 (S): N 117.810 117.810 115.757 2.053 RESID 524 (S): C 175.679 175.679 175.656 0.023 RESID 524 (S): CA 62.046 62.046 60.832 1.214 RESID 524 (S): CB 63.015 63.015 62.947 0.068 RESID 524 (S): H 8.311 8.311 8.369 -0.058 RESID 525 (A): N 119.017 119.017 120.693 -1.676 RESID 525 (A): HA 4.307 4.307 4.215 0.092 RESID 525 (A): C 176.838 176.838 177.859 -1.021 RESID 525 (A): CA 52.205 52.205 52.309 -0.104 RESID 525 (A): CB 19.912 19.912 19.202 0.710 RESID 525 (A): H 8.322 8.322 7.476 0.846 RESID 526 (G): N 105.650 105.650 106.833 -1.183 RESID 526 (G): C 176.606 176.606 174.712 1.894 RESID 526 (G): CA 46.361 46.361 45.552 0.809 RESID 526 (G): H 7.749 7.749 7.906 -0.157 RESID 527 (L): N 118.441 118.441 116.584 1.857 RESID 527 (L): HA 4.452 4.452 4.897 -0.445 RESID 527 (L): C 175.786 175.786 177.395 -1.609 RESID 527 (L): CA 54.774 54.774 53.446 1.329 RESID 527 (L): CB 45.162 45.162 42.169 2.994 RESID 527 (L): H 8.100 8.100 7.909 0.191 RESID 528 (T): N 117.975 117.975 115.717 2.258 RESID 528 (T): HA 3.539 3.539 3.895 -0.356 RESID 528 (T): C 175.468 175.468 175.775 -0.307 RESID 528 (T): CA 66.819 66.819 67.645 -0.826 RESID 528 (T): CB 68.696 68.696 68.394 0.302 RESID 528 (T): H 7.584 7.584 8.233 -0.649 RESID 529 (E): N 117.727 117.727 121.176 -3.449 RESID 529 (E): HA 3.986 3.986 4.041 -0.055 RESID 529 (E): C 179.348 179.348 177.765 1.583 RESID 529 (E): CA 59.738 59.738 59.489 0.249 RESID 529 (E): CB 28.596 28.596 27.940 0.656 RESID 529 (E): H 8.304 8.304 8.786 -0.482 RESID 530 (T): N 116.063 116.063 115.758 0.305 RESID 530 (T): HA 3.758 3.758 3.990 -0.232 RESID 530 (T): C 175.858 175.858 176.525 -0.667 RESID 530 (T): CA 67.207 67.207 66.659 0.548 RESID 530 (T): CB 69.145 69.145 68.475 0.670 RESID 530 (T): H 7.698 7.698 7.775 -0.077 RESID 531 (L): N 116.755 116.755 119.626 -2.871 RESID 531 (L): HA 3.921 3.921 4.098 -0.177 RESID 531 (L): C 176.163 176.163 177.401 -1.238 RESID 531 (L): CA 55.681 55.681 55.693 -0.012 RESID 531 (L): CB 41.417 41.417 41.097 0.320 RESID 531 (L): H 7.108 7.108 7.620 -0.512 RESID 532 (N): N 118.731 118.731 117.555 1.176 RESID 532 (N): HA 4.973 4.973 4.709 0.264 RESID 532 (N): C 174.820 174.820 174.885 -0.065 RESID 532 (N): CA 52.139 52.139 53.968 -1.829 RESID 532 (N): CB 40.952 40.952 39.210 1.742 RESID 532 (N): H 7.751 7.751 8.117 -0.366 RESID 533 (R): N 119.562 119.562 120.281 -0.719 RESID 533 (R): HA 4.531 4.531 4.364 0.167 RESID 533 (R): C 175.355 175.355 175.442 -0.087 RESID 533 (R): CA 55.591 55.591 55.975 -0.384 RESID 533 (R): CB 32.007 32.007 31.006 1.001 RESID 533 (R): H 7.296 7.296 7.218 0.078 RESID 534 (E): N 120.049 120.049 122.195 -2.146 RESID 534 (E): HA 4.238 4.238 4.327 -0.089 RESID 534 (E): C 176.281 176.281 176.589 -0.308 RESID 534 (E): CA 57.698 57.698 56.714 0.984 RESID 534 (E): CB 29.807 29.807 30.258 -0.451 RESID 534 (E): H 8.508 8.508 8.446 0.062 RESID 535 (G): N 110.987 110.987 112.346 -1.359 RESID 535 (G): C 170.566 170.566 172.257 -1.691 RESID 535 (G): CA 44.853 44.853 45.309 -0.456 RESID 535 (G): H 7.949 7.949 8.326 -0.377 RESID 536 (V): N 114.744 114.744 121.442 -6.698 RESID 536 (V): HA 4.126 4.126 4.452 -0.326 RESID 536 (V): C 173.026 173.026 173.026 0.000 RESID 536 (V): CA 59.318 59.318 61.287 -1.969 RESID 536 (V): CB 33.633 33.633 34.104 -0.471 RESID 536 (V): H 7.189 7.189 7.729 -0.540 RESID 537 (Y): N 117.326 117.326 124.489 -7.163 RESID 537 (Y): HA 5.187 5.187 5.000 0.187 RESID 537 (Y): C 176.236 176.236 174.503 1.733 RESID 537 (Y): CA 56.755 56.755 56.642 0.113 RESID 537 (Y): CB 42.471 42.471 42.471 0.000 RESID 537 (Y): H 7.491 7.491 7.935 -0.444 RESID 538 (T): N 117.089 117.089 120.129 -3.040 RESID 538 (T): HA 4.789 4.789 4.711 0.078 RESID 538 (T): C 173.433 173.433 173.799 -0.366 RESID 538 (T): CA 62.170 62.170 62.289 -0.119 RESID 538 (T): CB 70.774 70.774 69.321 1.453 RESID 538 (T): H 7.902 7.902 8.558 -0.656 RESID 539 (V): N 126.906 126.906 128.359 -1.453 RESID 539 (V): HA 4.523 4.523 4.649 -0.126 RESID 539 (V): C 173.960 173.960 174.782 -0.822 RESID 539 (V): CA 61.184 61.184 61.245 -0.061 RESID 539 (V): CB 33.968 33.968 32.692 1.276 RESID 539 (V): H 9.183 9.183 9.086 0.097 RESID 540 (F): N 128.634 128.634 128.268 0.366 RESID 540 (F): HA 5.332 5.332 4.750 0.582 RESID 540 (F): C 173.378 173.378 175.027 -1.649 RESID 540 (F): CA 57.718 57.718 57.557 0.161 RESID 540 (F): CB 38.255 38.255 39.129 -0.874 RESID 540 (F): H 9.084 9.084 9.054 0.030 RESID 541 (A): N 125.989 125.989 129.748 -3.759 RESID 541 (A): HA 4.499 4.499 4.821 -0.322 RESID 541 (A): CA 49.035 49.035 48.788 0.247 RESID 541 (A): CB 22.804 22.804 19.589 3.215 RESID 541 (A): H 8.572 8.572 8.672 -0.100 RESID 542 (P): HA 5.030 5.030 5.548 -0.518 RESID 542 (P): C 177.796 177.796 177.424 0.372 RESID 542 (P): CA 60.823 60.823 61.867 -1.044 RESID 542 (P): CB 31.462 31.462 32.921 -1.459 RESID 543 (T): N 111.786 111.786 113.216 -1.430 RESID 543 (T): HA 4.423 4.423 4.478 -0.055 RESID 543 (T): C 176.323 176.323 175.968 0.355 RESID 543 (T): CA 60.816 60.816 60.186 0.630 RESID 543 (T): CB 71.498 71.498 70.234 1.264 RESID 543 (T): H 7.739 7.739 8.277 -0.538 RESID 544 (N): N 118.432 118.432 118.894 -0.462 RESID 544 (N): HA 4.621 4.621 4.534 0.087 RESID 544 (N): C 177.738 177.738 177.170 0.568 RESID 544 (N): CA 56.092 56.092 56.715 -0.623 RESID 544 (N): CB 37.329 37.329 38.553 -1.224 RESID 544 (N): H 8.679 8.679 8.393 0.286 RESID 545 (E): N 117.774 117.774 119.033 -1.259 RESID 545 (E): HA 3.800 3.800 4.043 -0.243 RESID 545 (E): C 178.277 178.277 177.580 0.697 RESID 545 (E): CA 60.129 60.129 59.045 1.084 RESID 545 (E): CB 29.254 29.254 28.492 0.762 RESID 545 (E): H 8.213 8.213 8.385 -0.172 RESID 546 (A): N 121.430 121.430 121.709 -0.279 RESID 546 (A): HA 3.965 3.965 4.237 -0.272 RESID 546 (A): C 180.270 180.270 179.163 1.107 RESID 546 (A): CA 54.894 54.894 54.406 0.488 RESID 546 (A): CB 19.469 19.469 18.552 0.917 RESID 546 (A): H 7.344 7.344 7.334 0.010 RESID 547 (F): N 115.617 115.617 116.434 -0.817 RESID 547 (F): HA 3.923 3.923 4.371 -0.448 RESID 547 (F): C 178.849 178.849 176.746 2.103 RESID 547 (F): CA 61.460 61.460 59.001 2.459 RESID 547 (F): CB 38.400 38.400 38.182 0.218 RESID 547 (F): H 7.128 7.128 6.983 0.145 RESID 548 (R): N 118.721 118.721 118.402 0.319 RESID 548 (R): C 175.961 175.961 176.392 -0.431 RESID 548 (R): CA 58.359 58.359 56.527 1.832 RESID 548 (R): CB 30.082 30.082 30.355 -0.273 RESID 548 (R): H 8.233 8.233 7.299 0.934 RESID 549 (A): N 118.911 118.911 121.777 -2.866 RESID 549 (A): HA 4.309 4.309 4.323 -0.014 RESID 549 (A): C 178.758 178.758 177.395 1.363 RESID 549 (A): CA 52.405 52.405 52.520 -0.115 RESID 549 (A): CB 18.856 18.856 19.406 -0.550 RESID 549 (A): H 7.166 7.166 7.455 -0.289 RESID 550 (L): N 119.543 119.543 120.637 -1.094 RESID 550 (L): HA 4.541 4.541 4.730 -0.189 RESID 550 (L): CA 53.504 53.504 51.650 1.854 RESID 550 (L): CB 41.195 41.195 43.067 -1.872 RESID 550 (L): H 7.130 7.130 7.316 -0.186 RESID 551 (P): HA 4.780 4.780 4.697 0.083 RESID 551 (P): CA 61.356 61.356 61.767 -0.411 RESID 551 (P): CB 31.589 31.589 31.617 -0.028 RESID 552 (P): HA 4.415 4.415 4.279 0.136 RESID 552 (P): CA 65.934 65.934 65.392 0.541 RESID 552 (P): CB 32.117 32.117 31.902 0.215 RESID 553 (R): C 178.861 178.861 178.599 0.262 RESID 553 (R): CA 59.040 59.040 59.225 -0.185 RESID 553 (R): CB 29.650 29.650 29.172 0.477 RESID 554 (E): N 120.619 120.619 120.189 0.430 RESID 554 (E): HA 4.569 4.569 4.190 0.379 RESID 554 (E): CA 57.913 57.913 59.085 -1.172 RESID 554 (E): CB 29.799 29.799 29.104 0.695 RESID 554 (E): H 7.713 7.713 7.954 -0.240 RESID 555 (W): N 120.789 120.789 121.474 -0.685 RESID 555 (W): HA 4.790 4.790 4.552 0.238 RESID 555 (W): C 176.837 176.837 178.361 -1.524 RESID 555 (W): CA 59.458 59.458 61.212 -1.754 RESID 555 (W): CB 30.606 30.606 29.816 0.791 RESID 555 (W): H 8.151 8.151 8.268 -0.117 RESID 556 (S): N 110.579 110.579 114.371 -3.792 RESID 556 (S): HA 4.169 4.169 4.061 0.108 RESID 556 (S): C 177.169 177.169 176.257 0.912 RESID 556 (S): CA 61.964 61.964 61.824 0.140 RESID 556 (S): H 8.263 8.263 8.820 -0.557 RESID 557 (R): N 122.546 122.546 119.901 2.645 RESID 557 (R): CA 59.314 59.314 58.834 0.480 RESID 557 (R): CB 30.188 30.188 30.021 0.167 RESID 557 (R): H 7.594 7.594 7.405 0.189 RESID 558 (L): N 120.695 120.695 120.724 -0.029 RESID 558 (L): HA 3.902 3.902 4.064 -0.162 RESID 558 (L): C 178.293 178.293 179.062 -0.769 RESID 558 (L): CA 57.989 57.989 57.037 0.952 RESID 558 (L): CB 41.974 41.974 41.852 0.122 RESID 558 (L): H 8.143 8.143 7.636 0.507 RESID 559 (L): N 115.713 115.713 116.145 -0.432 RESID 559 (L): HA 3.643 3.643 4.057 -0.414 RESID 559 (L): C 178.818 178.818 178.671 0.147 RESID 559 (L): CA 56.773 56.773 56.819 -0.046 RESID 559 (L): CB 41.434 41.434 41.054 0.380 RESID 559 (L): H 7.725 7.725 8.224 -0.499 RESID 560 (G): N 103.312 103.312 106.750 -3.438 RESID 560 (G): C 173.364 173.364 173.839 -0.475 RESID 560 (G): CA 45.029 45.029 45.100 -0.071 RESID 560 (G): H 7.311 7.311 7.509 -0.198 RESID 561 (D): N 122.455 122.455 121.252 1.203 RESID 561 (D): HA 4.847 4.847 4.803 0.044 RESID 561 (D): C 173.909 173.909 175.777 -1.868 RESID 561 (D): CA 52.302 52.302 52.611 -0.309 RESID 561 (D): CB 41.362 41.362 42.364 -1.002 RESID 561 (D): H 7.532 7.532 7.942 -0.410 RESID 562 (A): N 125.643 125.643 130.585 -4.942 RESID 562 (A): HA 4.019 4.019 4.027 -0.008 RESID 562 (A): C 180.109 180.109 179.094 1.015 RESID 562 (A): CA 55.660 55.660 54.967 0.693 RESID 562 (A): CB 18.980 18.980 18.887 0.093 RESID 562 (A): H 8.372 8.372 8.802 -0.430 RESID 563 (K): N 117.354 117.354 118.647 -1.293 RESID 563 (K): HA 4.116 4.116 4.013 0.103 RESID 563 (K): C 179.293 179.293 178.824 0.469 RESID 563 (K): CA 59.459 59.459 59.309 0.151 RESID 563 (K): CB 32.165 32.165 31.861 0.304 RESID 563 (K): H 8.111 8.111 8.462 -0.351 RESID 564 (E): N 120.953 120.953 120.219 0.734 RESID 564 (E): HA 4.207 4.207 4.096 0.111 RESID 564 (E): C 179.679 179.679 178.802 0.877 RESID 564 (E): CA 58.683 58.683 58.901 -0.218 RESID 564 (E): CB 29.403 29.403 29.221 0.182 RESID 564 (E): H 7.725 7.725 7.965 -0.240 RESID 565 (L): N 120.534 120.534 120.165 0.369 RESID 565 (L): HA 4.117 4.117 3.874 0.243 RESID 565 (L): C 178.692 178.692 178.493 0.199 RESID 565 (L): CA 57.883 57.883 57.514 0.369 RESID 565 (L): CB 40.916 40.916 41.630 -0.714 RESID 565 (L): H 8.668 8.668 7.856 0.812 RESID 566 (A): N 119.170 119.170 121.107 -1.937 RESID 566 (A): HA 3.904 3.904 3.829 0.075 RESID 566 (A): C 179.042 179.042 179.608 -0.566 RESID 566 (A): CA 55.916 55.916 55.424 0.492 RESID 566 (A): CB 17.972 17.972 18.033 -0.061 RESID 566 (A): H 8.474 8.474 8.534 -0.060 RESID 567 (N): N 115.725 115.725 117.615 -1.890 RESID 567 (N): HA 4.479 4.479 4.423 0.056 RESID 567 (N): CA 57.014 57.014 55.961 1.054 RESID 567 (N): CB 38.597 38.597 38.094 0.502 RESID 567 (N): H 7.555 7.555 7.753 -0.198 RESID 568 (I): N 118.231 118.231 119.985 -1.754 RESID 568 (I): HA 4.125 4.125 3.880 0.245 RESID 568 (I): C 179.766 179.766 178.401 1.365 RESID 568 (I): CA 64.168 64.168 65.108 -0.940 RESID 568 (I): CB 38.547 38.547 38.151 0.396 RESID 568 (I): H 7.832 7.832 7.510 0.322 RESID 569 (L): N 120.962 120.962 119.669 1.293 RESID 569 (L): HA 4.114 4.114 3.799 0.315 RESID 569 (L): C 179.633 179.633 179.758 -0.125 RESID 569 (L): CA 58.463 58.463 57.313 1.150 RESID 569 (L): CB 42.056 42.056 41.012 1.044 RESID 569 (L): H 8.705 8.705 8.311 0.394 RESID 570 (K): N 116.318 116.318 119.634 -3.316 RESID 570 (K): HA 3.933 3.933 4.106 -0.173 RESID 570 (K): C 177.691 177.691 178.760 -1.069 RESID 570 (K): CA 60.750 60.750 58.989 1.760 RESID 570 (K): CB 32.439 32.439 32.378 0.061 RESID 570 (K): H 8.889 8.889 7.795 1.094 RESID 571 (Y): N 119.628 119.628 118.523 1.105 RESID 571 (Y): HA 4.596 4.596 4.570 0.026 RESID 571 (Y): C 171.958 171.958 175.067 -3.109 RESID 571 (Y): CA 59.022 59.022 57.843 1.179 RESID 571 (Y): CB 38.970 38.970 38.488 0.482 RESID 571 (Y): H 7.557 7.557 8.194 -0.637 RESID 572 (H): N 108.692 108.692 115.692 -7.000 RESID 572 (H): HA 4.206 4.206 4.495 -0.289 RESID 572 (H): C 173.668 173.668 174.518 -0.850 RESID 572 (H): CA 58.880 58.880 57.420 1.460 RESID 572 (H): CB 28.164 28.164 30.572 -2.408 RESID 572 (H): H 7.583 7.583 7.701 -0.118 RESID 573 (I): N 117.585 117.585 119.236 -1.651 RESID 573 (I): HA 5.236 5.236 4.740 0.496 RESID 573 (I): C 175.634 175.634 175.236 0.398 RESID 573 (I): CA 59.501 59.501 60.223 -0.722 RESID 573 (I): CB 40.955 40.955 40.426 0.529 RESID 573 (I): H 7.283 7.283 7.095 0.188 RESID 574 (G): N 111.783 111.783 113.011 -1.228 RESID 574 (G): C 173.914 173.914 174.667 -0.753 RESID 574 (G): CA 43.960 43.960 43.867 0.093 RESID 574 (G): H 10.218 10.218 9.062 1.156 RESID 575 (D): N 120.537 120.537 121.465 -0.928 RESID 575 (D): HA 4.759 4.759 4.564 0.195 RESID 575 (D): C 174.756 174.756 175.730 -0.974 RESID 575 (D): CA 53.707 53.707 55.785 -2.079 RESID 575 (D): CB 41.029 41.029 41.651 -0.623 RESID 575 (D): H 8.361 8.361 8.794 -0.433 RESID 576 (E): N 114.270 114.270 115.343 -1.073 RESID 576 (E): HA 4.472 4.472 4.517 -0.045 RESID 576 (E): CA 54.500 54.500 53.970 0.530 RESID 576 (E): CB 33.422 33.422 33.054 0.367 RESID 576 (E): H 7.266 7.266 7.948 -0.682 RESID 577 (I): N 120.961 120.961 123.047 -2.086 RESID 577 (I): HA 3.570 3.570 4.392 -0.822 RESID 577 (I): C 174.815 174.815 175.791 -0.976 RESID 577 (I): CA 62.347 62.347 61.900 0.447 RESID 577 (I): CB 38.390 38.390 37.836 0.554 RESID 577 (I): H 8.514 8.514 8.731 -0.217 RESID 578 (L): N 132.660 132.660 131.345 1.315 RESID 578 (L): HA 4.779 4.779 4.631 0.148 RESID 578 (L): C 174.161 174.161 175.662 -1.501 RESID 578 (L): CA 53.881 53.881 53.387 0.494 RESID 578 (L): CB 44.088 44.088 42.777 1.311 RESID 578 (L): H 7.973 7.973 8.634 -0.661 RESID 579 (V): N 118.506 118.506 119.722 -1.216 RESID 579 (V): HA 4.767 4.767 4.400 0.367 RESID 579 (V): C 178.415 178.415 176.736 1.679 RESID 579 (V): CA 59.505 59.505 60.926 -1.421 RESID 579 (V): CB 33.491 33.491 32.785 0.706 RESID 579 (V): H 7.968 7.968 8.050 -0.082 RESID 580 (S): N 121.910 121.910 119.457 2.453 RESID 580 (S): HA 3.828 3.828 4.226 -0.398 RESID 580 (S): C 177.014 177.014 177.010 0.004 RESID 580 (S): CA 62.856 62.856 62.461 0.395 RESID 580 (S): CB 62.118 62.118 62.957 -0.839 RESID 580 (S): H 11.091 11.091 9.045 2.046 RESID 581 (G): N 107.507 107.507 107.614 -0.107 RESID 581 (G): C 174.753 174.753 175.135 -0.382 RESID 581 (G): CA 45.933 45.933 45.806 0.127 RESID 581 (G): H 8.283 8.283 8.704 -0.421 RESID 582 (G): N 107.844 107.844 107.452 0.392 RESID 582 (G): C 174.383 174.383 175.145 -0.762 RESID 582 (G): CA 44.437 44.437 44.182 0.255 RESID 582 (G): H 8.244 8.244 7.920 0.324 RESID 583 (I): N 120.981 120.981 120.223 0.758 RESID 583 (I): HA 3.820 3.820 4.053 -0.233 RESID 583 (I): C 175.634 175.634 176.075 -0.441 RESID 583 (I): CA 62.879 62.879 61.245 1.634 RESID 583 (I): CB 39.028 39.028 38.083 0.945 RESID 583 (I): H 7.307 7.307 7.253 0.054 RESID 584 (G): N 112.078 112.078 106.345 5.733 RESID 584 (G): C 173.113 173.113 174.585 -1.472 RESID 584 (G): CA 45.639 45.639 45.512 0.127 RESID 584 (G): H 7.953 7.953 7.560 0.393 RESID 585 (A): N 125.109 125.109 128.535 -3.426 RESID 585 (A): HA 4.312 4.312 3.880 0.432 RESID 585 (A): C 177.336 177.336 175.237 2.099 RESID 585 (A): CA 54.080 54.080 54.212 -0.132 RESID 585 (A): CB 19.745 19.745 18.222 1.523 RESID 585 (A): H 8.295 8.295 9.038 -0.743 RESID 586 (L): N 118.488 118.488 118.803 -0.315 RESID 586 (L): HA 4.716 4.716 5.430 -0.714 RESID 586 (L): C 175.578 175.578 175.061 0.517 RESID 586 (L): CA 56.100 56.100 54.552 1.548 RESID 586 (L): CB 43.651 43.651 45.119 -1.468 RESID 586 (L): H 7.801 7.801 7.885 -0.084 RESID 587 (V): N 127.976 127.976 125.519 2.457 RESID 587 (V): HA 4.308 4.308 4.488 -0.180 RESID 587 (V): C 174.142 174.142 174.313 -0.171 RESID 587 (V): CA 61.428 61.428 60.761 0.667 RESID 587 (V): CB 35.784 35.784 35.376 0.408 RESID 587 (V): H 9.510 9.510 9.099 0.411 RESID 588 (R): N 125.359 125.359 126.005 -0.646 RESID 588 (R): HA 5.257 5.257 5.425 -0.168 RESID 588 (R): C 175.003 175.003 175.384 -0.381 RESID 588 (R): CA 54.807 54.807 54.632 0.175 RESID 588 (R): H 8.622 8.622 8.400 0.222 RESID 589 (L): N 127.862 127.862 124.833 3.029 RESID 589 (L): HA 4.572 4.572 4.701 -0.129 RESID 589 (L): C 174.955 174.955 175.720 -0.765 RESID 589 (L): CA 53.115 53.115 52.942 0.173 RESID 589 (L): CB 46.021 46.021 45.967 0.054 RESID 589 (L): H 8.830 8.830 8.744 0.086 RESID 590 (K): N 129.215 129.215 126.857 2.358 RESID 590 (K): HA 4.062 4.062 4.558 -0.496 RESID 590 (K): C 174.635 174.635 176.945 -2.310 RESID 590 (K): CA 58.307 58.307 56.131 2.176 RESID 590 (K): CB 32.514 32.514 32.583 -0.069 RESID 590 (K): H 9.429 9.429 8.919 0.510 RESID 591 (S): N 121.512 121.512 118.995 2.517 RESID 591 (S): HA 5.581 5.581 5.254 0.327 RESID 591 (S): C 178.007 178.007 175.892 2.115 RESID 591 (S): CA 58.234 58.234 56.684 1.550 RESID 591 (S): CB 67.287 67.287 65.724 1.563 RESID 591 (S): H 7.995 7.995 8.646 -0.651 RESID 592 (L): N 121.124 121.124 119.915 1.209 RESID 592 (L): HA 4.300 4.300 4.330 -0.030 RESID 592 (L): C 178.518 178.518 178.660 -0.142 RESID 592 (L): CA 57.245 57.245 56.922 0.323 RESID 592 (L): CB 41.313 41.313 42.084 -0.771 RESID 592 (L): H 9.336 9.336 8.399 0.937 RESID 593 (Q): N 118.739 118.739 117.528 1.211 RESID 593 (Q): HA 4.249 4.249 4.107 0.142 RESID 593 (Q): C 176.082 176.082 177.177 -1.095 RESID 593 (Q): CA 56.540 56.540 57.604 -1.064 RESID 593 (Q): CB 27.654 27.654 29.651 -1.996 RESID 593 (Q): H 7.491 7.491 7.958 -0.467 RESID 594 (G): N 109.382 109.382 105.192 4.190 RESID 594 (G): C 174.393 174.393 174.250 0.143 RESID 594 (G): CA 45.457 45.457 44.693 0.764 RESID 594 (G): H 7.631 7.631 7.895 -0.264 RESID 595 (D): N 121.087 121.087 121.757 -0.670 RESID 595 (D): HA 4.863 4.863 4.847 0.016 RESID 595 (D): C 177.273 177.273 174.754 2.519 RESID 595 (D): CA 54.520 54.520 53.361 1.159 RESID 595 (D): CB 41.277 41.277 42.477 -1.200 RESID 595 (D): H 8.650 8.650 8.215 0.435 RESID 596 (K): N 119.713 119.713 118.437 1.276 RESID 596 (K): HA 5.025 5.025 4.834 0.191 RESID 596 (K): C 176.566 176.566 176.024 0.542 RESID 596 (K): CA 56.274 56.274 54.987 1.286 RESID 596 (K): CB 33.771 33.771 33.921 -0.150 RESID 596 (K): H 9.028 9.028 8.512 0.516 RESID 597 (L): N 125.754 125.754 124.934 0.820 RESID 597 (L): HA 4.398 4.398 4.850 -0.452 RESID 597 (L): C 176.144 176.144 176.354 -0.210 RESID 597 (L): CA 53.899 53.899 54.213 -0.314 RESID 597 (L): CB 45.148 45.148 41.900 3.248 RESID 597 (L): H 9.336 9.336 9.311 0.025 RESID 598 (E): N 121.101 121.101 127.103 -6.002 RESID 598 (E): HA 4.662 4.662 4.511 0.151 RESID 598 (E): C 175.132 175.132 175.279 -0.147 RESID 598 (E): CA 55.714 55.714 55.050 0.664 RESID 598 (E): CB 30.542 30.542 29.685 0.857 RESID 598 (E): H 8.368 8.368 9.084 -0.716 RESID 599 (V): N 130.595 130.595 127.394 3.201 RESID 599 (V): HA 5.046 5.046 4.350 0.696 RESID 599 (V): C 173.759 173.759 174.603 -0.844 RESID 599 (V): CA 61.081 61.081 61.220 -0.139 RESID 599 (V): CB 32.873 32.873 33.087 -0.214 RESID 599 (V): H 9.337 9.337 7.971 1.366 RESID 600 (S): N 119.887 119.887 121.852 -1.965 RESID 600 (S): HA 4.943 4.943 5.043 -0.100 RESID 600 (S): C 171.934 171.934 172.900 -0.966 RESID 600 (S): CA 56.540 56.540 56.813 -0.273 RESID 600 (S): CB 67.405 67.405 64.450 2.955 RESID 600 (S): H 9.033 9.033 8.859 0.174 RESID 601 (L): N 123.007 123.007 130.392 -7.385 RESID 601 (L): HA 5.047 5.047 5.041 0.006 RESID 601 (L): C 175.767 175.767 174.349 1.418 RESID 601 (L): CA 54.324 54.324 54.029 0.295 RESID 601 (L): CB 45.374 45.374 44.724 0.650 RESID 601 (L): H 7.930 7.930 8.457 -0.527 RESID 602 (K): N 126.480 126.480 127.060 -0.580 RESID 602 (K): HA 4.457 4.457 4.475 -0.018 RESID 602 (K): CA 55.707 55.707 56.395 -0.688 RESID 602 (K): CB 35.032 35.032 34.878 0.154 RESID 602 (K): H 8.335 8.335 8.950 -0.615 RESID 603 (N): HA 4.296 4.296 4.472 -0.176 RESID 603 (N): C 174.156 174.156 174.159 -0.003 RESID 603 (N): CA 54.724 54.724 54.165 0.559 RESID 603 (N): CB 37.168 37.168 36.439 0.729 RESID 604 (N): N 108.763 108.763 110.418 -1.655 RESID 604 (N): HA 4.167 4.167 4.283 -0.116 RESID 604 (N): C 173.754 173.754 173.737 0.017 RESID 604 (N): CA 55.146 55.146 54.287 0.859 RESID 604 (N): CB 38.249 38.249 38.174 0.075 RESID 604 (N): H 8.682 8.682 8.517 0.165 RESID 605 (V): N 121.612 121.612 119.495 2.117 RESID 605 (V): HA 4.285 4.285 4.280 0.005 RESID 605 (V): C 176.332 176.332 174.849 1.483 RESID 605 (V): CA 62.112 62.112 61.432 0.680 RESID 605 (V): CB 34.425 34.425 33.140 1.285 RESID 605 (V): H 7.906 7.906 7.774 0.132 RESID 606 (V): N 133.233 133.233 129.316 3.917 RESID 606 (V): HA 4.615 4.615 5.007 -0.392 RESID 606 (V): C 174.697 174.697 174.705 -0.008 RESID 606 (V): CA 61.712 61.712 59.667 2.045 RESID 606 (V): CB 32.254 32.254 33.967 -1.713 RESID 606 (V): H 9.422 9.422 8.674 0.748 RESID 607 (S): N 120.829 120.829 124.955 -4.126 RESID 607 (S): HA 5.360 5.360 5.044 0.316 RESID 607 (S): C 171.938 171.938 172.852 -0.914 RESID 607 (S): CA 57.031 57.031 57.239 -0.208 RESID 607 (S): CB 66.490 66.490 64.755 1.735 RESID 607 (S): H 9.113 9.113 8.988 0.125 RESID 608 (V): N 121.130 121.130 125.418 -4.288 RESID 608 (V): HA 4.797 4.797 4.437 0.360 RESID 608 (V): C 173.930 173.930 174.891 -0.961 RESID 608 (V): CA 57.351 57.351 59.676 -2.325 RESID 608 (V): CB 33.964 33.964 33.020 0.944 RESID 608 (V): H 9.120 9.120 8.896 0.224 RESID 609 (N): N 128.284 128.284 126.983 1.301 RESID 609 (N): HA 4.271 4.271 4.337 -0.066 RESID 609 (N): C 175.369 175.369 174.597 0.772 RESID 609 (N): CA 54.004 54.004 54.639 -0.635 RESID 609 (N): CB 35.927 35.927 36.148 -0.222 RESID 609 (N): H 9.777 9.777 9.130 0.647 RESID 610 (K): N 107.711 107.711 110.402 -2.691 RESID 610 (K): HA 3.660 3.660 3.944 -0.284 RESID 610 (K): C 175.573 175.573 175.470 0.103 RESID 610 (K): CA 58.404 58.404 58.461 -0.057 RESID 610 (K): CB 30.549 30.549 31.732 -1.183 RESID 610 (K): H 8.290 8.290 8.076 0.214 RESID 611 (E): N 125.822 125.822 120.572 5.250 RESID 611 (E): HA 4.763 4.763 4.754 0.009 RESID 611 (E): CA 52.981 52.981 53.148 -0.167 RESID 611 (E): CB 29.509 29.509 29.622 -0.113 RESID 611 (E): H 8.595 8.595 7.549 1.046 RESID 612 (P): HA 4.682 4.682 4.562 0.120 RESID 612 (P): C 177.310 177.310 176.178 1.132 RESID 612 (P): CA 62.649 62.649 62.925 -0.276 RESID 612 (P): CB 32.139 32.139 32.111 0.028 RESID 613 (V): N 124.773 124.773 122.695 2.078 RESID 613 (V): HA 4.274 4.274 4.175 0.099 RESID 613 (V): C 176.558 176.558 176.099 0.459 RESID 613 (V): CA 62.350 62.350 61.528 0.822 RESID 613 (V): CB 32.473 32.473 32.316 0.157 RESID 613 (V): H 9.214 9.214 8.719 0.495 RESID 614 (A): N 132.583 132.583 132.370 0.213 RESID 614 (A): HA 4.321 4.321 4.417 -0.096 RESID 614 (A): C 178.354 178.354 177.479 0.875 RESID 614 (A): CA 53.995 53.995 53.535 0.460 RESID 614 (A): CB 19.616 19.616 19.785 -0.169 RESID 614 (A): H 8.935 8.935 9.137 -0.202 RESID 615 (E): N 115.172 115.172 117.661 -2.489 RESID 615 (E): HA 4.866 4.866 4.888 -0.022 RESID 615 (E): CA 53.432 53.432 52.493 0.939 RESID 615 (E): CB 31.554 31.554 30.204 1.350 RESID 615 (E): H 6.867 6.867 8.066 -1.199 RESID 616 (P): HA 5.651 5.651 4.552 1.099 RESID 616 (P): C 177.099 177.099 177.007 0.092 RESID 616 (P): CA 61.960 61.960 63.110 -1.150 RESID 616 (P): CB 33.618 33.618 32.757 0.861 RESID 617 (D): N 114.290 114.290 117.980 -3.690 RESID 617 (D): HA 3.881 3.881 4.178 -0.297 RESID 617 (D): C 174.967 174.967 176.354 -1.387 RESID 617 (D): CA 54.921 54.921 55.308 -0.387 RESID 617 (D): CB 37.857 37.857 40.542 -2.685 RESID 617 (D): H 9.727 9.727 7.929 1.798 RESID 618 (I): N 121.048 121.048 120.113 0.935 RESID 618 (I): HA 4.037 4.037 4.179 -0.142 RESID 618 (I): C 175.869 175.869 175.336 0.533 RESID 618 (I): CA 62.807 62.807 60.299 2.508 RESID 618 (I): CB 36.618 36.618 37.248 -0.630 RESID 618 (I): H 8.750 8.750 8.243 0.507 RESID 619 (M): N 125.674 125.674 126.489 -0.815 RESID 619 (M): HA 4.601 4.601 4.376 0.225 RESID 619 (M): C 174.817 174.817 175.392 -0.575 RESID 619 (M): CA 54.936 54.936 55.513 -0.577 RESID 619 (M): CB 31.313 31.313 33.511 -2.198 RESID 619 (M): H 8.080 8.080 8.172 -0.092 RESID 620 (A): N 122.849 122.849 122.074 0.775 RESID 620 (A): HA 4.902 4.902 4.729 0.173 RESID 620 (A): C 177.908 177.908 178.013 -0.105 RESID 620 (A): CA 49.986 49.986 50.652 -0.666 RESID 620 (A): CB 23.115 23.115 21.085 2.030 RESID 620 (A): H 8.377 8.377 8.569 -0.192 RESID 621 (T): N 111.104 111.104 111.734 -0.630 RESID 621 (T): HA 4.051 4.051 4.110 -0.059 RESID 621 (T): C 176.320 176.320 175.488 0.832 RESID 621 (T): CA 64.524 64.524 64.969 -0.445 RESID 621 (T): CB 68.391 68.391 69.086 -0.695 RESID 621 (T): H 9.183 9.183 8.795 0.388 RESID 622 (N): N 117.445 117.445 117.810 -0.365 RESID 622 (N): HA 5.030 5.030 4.944 0.086 RESID 622 (N): C 173.263 173.263 174.541 -1.278 RESID 622 (N): CA 51.203 51.203 51.682 -0.479 RESID 622 (N): CB 37.076 37.076 38.614 -1.538 RESID 622 (N): H 7.969 7.969 8.310 -0.341 RESID 623 (G): N 102.705 102.705 107.148 -4.443 RESID 623 (G): C 169.925 169.925 171.871 -1.946 RESID 623 (G): CA 46.709 46.709 45.364 1.345 RESID 623 (G): H 6.921 6.921 7.205 -0.284 RESID 624 (V): N 119.913 119.913 119.244 0.669 RESID 624 (V): HA 4.877 4.877 4.566 0.311 RESID 624 (V): C 170.887 170.887 172.882 -1.995 RESID 624 (V): CA 58.527 58.527 60.617 -2.091 RESID 624 (V): CB 34.967 34.967 35.485 -0.518 RESID 624 (V): H 8.485 8.485 8.117 0.368 RESID 625 (V): N 127.599 127.599 125.623 1.976 RESID 625 (V): HA 4.619 4.619 5.032 -0.413 RESID 625 (V): C 172.882 172.882 174.300 -1.418 RESID 625 (V): CA 60.534 60.534 59.822 0.712 RESID 625 (V): CB 34.184 34.184 34.935 -0.752 RESID 625 (V): H 9.106 9.106 8.790 0.316 RESID 626 (H): N 124.292 124.292 124.635 -0.343 RESID 626 (H): HA 5.494 5.494 5.004 0.490 RESID 626 (H): C 175.629 175.629 174.712 0.917 RESID 626 (H): CA 53.247 53.247 54.177 -0.930 RESID 626 (H): CB 34.369 34.369 32.387 1.982 RESID 626 (H): H 8.754 8.754 8.423 0.331 RESID 627 (V): N 124.493 124.493 127.094 -2.601 RESID 627 (V): HA 4.512 4.512 4.421 0.091 RESID 627 (V): C 176.349 176.349 175.562 0.787 RESID 627 (V): CA 64.730 64.730 64.167 0.563 RESID 627 (V): CB 32.980 32.980 31.628 1.352 RESID 627 (V): H 8.812 8.812 8.713 0.099 RESID 628 (I): N 121.077 121.077 122.363 -1.286 RESID 628 (I): HA 5.118 5.118 4.865 0.253 RESID 628 (I): C 175.190 175.190 176.505 -1.315 RESID 628 (I): CA 60.217 60.217 59.353 0.864 RESID 628 (I): CB 42.539 42.539 40.741 1.798 RESID 628 (I): H 8.629 8.629 9.088 -0.459 RESID 629 (T): N 108.406 108.406 111.442 -3.036 RESID 629 (T): HA 4.671 4.671 4.420 0.251 RESID 629 (T): C 172.980 172.980 174.106 -1.126 RESID 629 (T): CA 61.381 61.381 62.189 -0.808 RESID 629 (T): CB 68.784 68.784 69.446 -0.662 RESID 629 (T): H 9.368 9.368 8.420 0.948 RESID 630 (N): N 117.533 117.533 117.255 0.278 RESID 630 (N): HA 4.754 4.754 4.985 -0.231 RESID 630 (N): C 172.493 172.493 173.460 -0.967 RESID 630 (N): CA 52.575 52.575 52.429 0.146 RESID 630 (N): CB 43.079 43.079 42.120 0.959 RESID 630 (N): H 7.355 7.355 7.678 -0.323 RESID 631 (V): N 117.886 117.886 119.890 -2.004 RESID 631 (V): HA 3.914 3.914 4.350 -0.436 RESID 631 (V): C 176.909 176.909 175.418 1.491 RESID 631 (V): CA 62.424 62.424 61.681 0.743 RESID 631 (V): CB 32.453 32.453 33.035 -0.582 RESID 631 (V): H 8.087 8.087 8.548 -0.461 RESID 632 (L): N 130.948 130.948 123.408 7.540 RESID 632 (L): HA 4.220 4.220 4.632 -0.412 RESID 632 (L): CA 55.468 55.468 53.930 1.538 RESID 632 (L): H 10.937 10.937 8.664 2.273 RESID 633 (Q): N 118.157 118.157 121.363 -3.206 RESID 633 (Q): HA 4.361 4.361 4.588 -0.227 RESID 633 (Q): CA 55.043 55.043 55.538 -0.495 RESID 633 (Q): CB 31.449 31.449 32.010 -0.560 RESID 633 (Q): H 7.992 7.992 8.457 -0.465 N HA C CA CB H RESID 503 (G): 5.857 ----- 1.270 -0.576 ----- 0.568 RESID 504 (T): -0.165 -0.396 0.448 2.128 2.147 1.305 RESID 505 (V): -1.935 -0.536 0.216 1.092 -0.315 0.627 RESID 506 (M): -4.163 0.174 0.384 -1.620 -1.090 -0.533 RESID 507 (D): 0.385 -0.183 1.317 0.504 -0.199 -0.270 RESID 508 (V): 3.506 -0.214 2.038 0.067 0.082 -0.054 RESID 509 (L): 1.181 -0.545 -0.271 0.883 -0.076 0.509 RESID 510 (K): -6.342 -0.152 -0.284 0.024 0.408 0.291 RESID 511 (G): -1.822 ----- -1.010 0.860 ----- -0.320 RESID 512 (D): 0.634 0.181 ----- -0.020 0.392 -0.513 RESID 513 (N): ----- -0.062 -0.311 0.378 -0.978 ----- RESID 514 (R): -0.253 0.034 -0.652 -0.731 0.697 0.110 RESID 515 (F): -2.001 0.768 -0.111 0.309 0.179 -0.059 RESID 516 (S): -1.870 -0.170 2.298 0.592 -1.185 0.026 RESID 517 (M): 3.220 -0.317 -0.448 2.785 0.581 0.814 RESID 518 (L): 2.613 -0.214 0.277 -0.113 -0.581 0.505 RESID 519 (V): -0.478 -0.282 -0.104 0.941 0.778 0.996 RESID 520 (A): 1.342 0.262 1.694 0.253 -0.362 0.150 RESID 521 (A): 0.859 0.059 -0.942 0.132 -0.387 0.915 RESID 522 (I): 1.939 -0.175 0.370 0.806 1.071 0.759 RESID 523 (Q): -2.401 0.136 0.961 -0.417 -0.680 -0.368 RESID 524 (S): 2.053 ----- 0.023 1.214 0.068 -0.058 RESID 525 (A): -1.676 0.092 -1.021 -0.104 0.710 0.846 RESID 526 (G): -1.183 ----- 1.894 0.809 ----- -0.157 RESID 527 (L): 1.857 -0.445 -1.609 1.329 2.994 0.191 RESID 528 (T): 2.258 -0.356 -0.307 -0.826 0.302 -0.649 RESID 529 (E): -3.449 -0.055 1.583 0.249 0.656 -0.482 RESID 530 (T): 0.305 -0.232 -0.667 0.548 0.670 -0.077 RESID 531 (L): -2.871 -0.177 -1.238 -0.012 0.320 -0.512 RESID 532 (N): 1.176 0.264 -0.065 -1.829 1.742 -0.366 RESID 533 (R): -0.719 0.167 -0.087 -0.384 1.001 0.078 RESID 534 (E): -2.146 -0.089 -0.308 0.984 -0.451 0.062 RESID 535 (G): -1.359 ----- -1.691 -0.456 ----- -0.377 RESID 536 (V): -6.698 -0.326 0.000 -1.969 -0.471 -0.540 RESID 537 (Y): -7.163 0.187 1.733 0.113 0.000 -0.444 RESID 538 (T): -3.040 0.078 -0.366 -0.119 1.453 -0.656 RESID 539 (V): -1.453 -0.126 -0.822 -0.061 1.276 0.097 RESID 540 (F): 0.366 0.582 -1.649 0.161 -0.874 0.030 RESID 541 (A): -3.759 -0.322 ----- 0.247 3.215 -0.100 RESID 542 (P): ----- -0.518 0.372 -1.044 -1.459 ----- RESID 543 (T): -1.430 -0.055 0.355 0.630 1.264 -0.538 RESID 544 (N): -0.462 0.087 0.568 -0.623 -1.224 0.286 RESID 545 (E): -1.259 -0.243 0.697 1.084 0.762 -0.172 RESID 546 (A): -0.279 -0.272 1.107 0.488 0.917 0.010 RESID 547 (F): -0.817 -0.448 2.103 2.459 0.218 0.145 RESID 548 (R): 0.319 ----- -0.431 1.832 -0.273 0.934 RESID 549 (A): -2.866 -0.014 1.363 -0.115 -0.550 -0.289 RESID 550 (L): -1.094 -0.189 ----- 1.854 -1.872 -0.186 RESID 551 (P): ----- 0.083 ----- -0.411 -0.028 ----- RESID 552 (P): ----- 0.136 ----- 0.541 0.215 ----- RESID 553 (R): ----- ----- 0.262 -0.185 0.477 ----- RESID 554 (E): 0.430 0.379 ----- -1.172 0.695 -0.240 RESID 555 (W): -0.685 0.238 -1.524 -1.754 0.791 -0.117 RESID 556 (S): -3.792 0.108 0.912 0.140 ----- -0.557 RESID 557 (R): 2.645 ----- ----- 0.480 0.167 0.189 RESID 558 (L): -0.029 -0.162 -0.769 0.952 0.122 0.507 RESID 559 (L): -0.432 -0.414 0.147 -0.046 0.380 -0.499 RESID 560 (G): -3.438 ----- -0.475 -0.071 ----- -0.198 RESID 561 (D): 1.203 0.044 -1.868 -0.309 -1.002 -0.410 RESID 562 (A): -4.942 -0.008 1.015 0.693 0.093 -0.430 RESID 563 (K): -1.293 0.103 0.469 0.151 0.304 -0.351 RESID 564 (E): 0.734 0.111 0.877 -0.218 0.182 -0.240 RESID 565 (L): 0.369 0.243 0.199 0.369 -0.714 0.812 RESID 566 (A): -1.937 0.075 -0.566 0.492 -0.061 -0.060 RESID 567 (N): -1.890 0.056 ----- 1.054 0.502 -0.198 RESID 568 (I): -1.754 0.245 1.365 -0.940 0.396 0.322 RESID 569 (L): 1.293 0.315 -0.125 1.150 1.044 0.394 RESID 570 (K): -3.316 -0.173 -1.069 1.760 0.061 1.094 RESID 571 (Y): 1.105 0.026 -3.109 1.179 0.482 -0.637 RESID 572 (H): -7.000 -0.289 -0.850 1.460 -2.408 -0.118 RESID 573 (I): -1.651 0.496 0.398 -0.722 0.529 0.188 RESID 574 (G): -1.228 ----- -0.753 0.093 ----- 1.156 RESID 575 (D): -0.928 0.195 -0.974 -2.079 -0.623 -0.433 RESID 576 (E): -1.073 -0.045 ----- 0.530 0.367 -0.682 RESID 577 (I): -2.086 -0.822 -0.976 0.447 0.554 -0.217 RESID 578 (L): 1.315 0.148 -1.501 0.494 1.311 -0.661 RESID 579 (V): -1.216 0.367 1.679 -1.421 0.706 -0.082 RESID 580 (S): 2.453 -0.398 0.004 0.395 -0.839 2.046 RESID 581 (G): -0.107 ----- -0.382 0.127 ----- -0.421 RESID 582 (G): 0.392 ----- -0.762 0.255 ----- 0.324 RESID 583 (I): 0.758 -0.233 -0.441 1.634 0.945 0.054 RESID 584 (G): 5.733 ----- -1.472 0.127 ----- 0.393 RESID 585 (A): -3.426 0.432 2.099 -0.132 1.523 -0.743 RESID 586 (L): -0.315 -0.714 0.517 1.548 -1.468 -0.084 RESID 587 (V): 2.457 -0.180 -0.171 0.667 0.408 0.411 RESID 588 (R): -0.646 -0.168 -0.381 0.175 ----- 0.222 RESID 589 (L): 3.029 -0.129 -0.765 0.173 0.054 0.086 RESID 590 (K): 2.358 -0.496 -2.310 2.176 -0.069 0.510 RESID 591 (S): 2.517 0.327 2.115 1.550 1.563 -0.651 RESID 592 (L): 1.209 -0.030 -0.142 0.323 -0.771 0.937 RESID 593 (Q): 1.211 0.142 -1.095 -1.064 -1.996 -0.467 RESID 594 (G): 4.190 ----- 0.143 0.764 ----- -0.264 RESID 595 (D): -0.670 0.016 2.519 1.159 -1.200 0.435 RESID 596 (K): 1.276 0.191 0.542 1.286 -0.150 0.516 RESID 597 (L): 0.820 -0.452 -0.210 -0.314 3.248 0.025 RESID 598 (E): -6.002 0.151 -0.147 0.664 0.857 -0.716 RESID 599 (V): 3.201 0.696 -0.844 -0.139 -0.214 1.366 RESID 600 (S): -1.965 -0.100 -0.966 -0.273 2.955 0.174 RESID 601 (L): -7.385 0.006 1.418 0.295 0.650 -0.527 RESID 602 (K): -0.580 -0.018 ----- -0.688 0.154 -0.615 RESID 603 (N): ----- -0.176 -0.003 0.559 0.729 ----- RESID 604 (N): -1.655 -0.116 0.017 0.859 0.075 0.165 RESID 605 (V): 2.117 0.005 1.483 0.680 1.285 0.132 RESID 606 (V): 3.917 -0.392 -0.008 2.045 -1.713 0.748 RESID 607 (S): -4.126 0.316 -0.914 -0.208 1.735 0.125 RESID 608 (V): -4.288 0.360 -0.961 -2.325 0.944 0.224 RESID 609 (N): 1.301 -0.066 0.772 -0.635 -0.222 0.647 RESID 610 (K): -2.691 -0.284 0.103 -0.057 -1.183 0.214 RESID 611 (E): 5.250 0.009 ----- -0.167 -0.113 1.046 RESID 612 (P): ----- 0.120 1.132 -0.276 0.028 ----- RESID 613 (V): 2.078 0.099 0.459 0.822 0.157 0.495 RESID 614 (A): 0.213 -0.096 0.875 0.460 -0.169 -0.202 RESID 615 (E): -2.489 -0.022 ----- 0.939 1.350 -1.199 RESID 616 (P): ----- 1.099 0.092 -1.150 0.861 ----- RESID 617 (D): -3.690 -0.297 -1.387 -0.387 -2.685 1.798 RESID 618 (I): 0.935 -0.142 0.533 2.508 -0.630 0.507 RESID 619 (M): -0.815 0.225 -0.575 -0.577 -2.198 -0.092 RESID 620 (A): 0.775 0.173 -0.105 -0.666 2.030 -0.192 RESID 621 (T): -0.630 -0.059 0.832 -0.445 -0.695 0.388 RESID 622 (N): -0.365 0.086 -1.278 -0.479 -1.538 -0.341 RESID 623 (G): -4.443 ----- -1.946 1.345 ----- -0.284 RESID 624 (V): 0.669 0.311 -1.995 -2.091 -0.518 0.368 RESID 625 (V): 1.976 -0.413 -1.418 0.712 -0.752 0.316 RESID 626 (H): -0.343 0.490 0.917 -0.930 1.982 0.331 RESID 627 (V): -2.601 0.091 0.787 0.563 1.352 0.099 RESID 628 (I): -1.286 0.253 -1.315 0.864 1.798 -0.459 RESID 629 (T): -3.036 0.251 -1.126 -0.808 -0.662 0.948 RESID 630 (N): 0.278 -0.231 -0.967 0.146 0.959 -0.323 RESID 631 (V): -2.004 -0.436 1.491 0.743 -0.582 -0.461 RESID 632 (L): 7.540 -0.412 ----- 1.538 ----- 2.273 RESID 633 (Q): -3.206 -0.227 ----- -0.495 -0.560 -0.465 DATA CS_STAT_INFO N RMS: 2.739 ppm Count: 123 Average Difference: 0.528 +/- 2.698 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 138 Average Difference: 0.008 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 118 Average Difference: 0.036 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 132 Average Difference: -0.243 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 118 Average Difference: -0.186 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 123 Average Difference: -0.088 +/- 0.592 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.861 175.861 174.664 1.197 RESID 502 (M): CA 55.905 55.905 55.198 0.707 RESID 502 (M): CB 34.158 34.158 34.642 -0.485 RESID 503 (G): N 111.094 111.094 110.827 0.267 RESID 503 (G): C 173.998 173.998 173.547 0.451 RESID 503 (G): CA 44.482 44.482 45.289 -0.807 RESID 503 (G): H 8.376 8.376 8.642 -0.266 RESID 504 (T): N 111.539 111.539 113.667 -2.128 RESID 504 (T): HA 4.440 4.440 4.652 -0.212 RESID 504 (T): C 176.360 176.360 175.574 0.786 RESID 504 (T): CA 61.986 61.986 59.770 2.216 RESID 504 (T): CB 73.034 73.034 72.380 0.654 RESID 504 (T): H 9.233 9.233 7.849 1.384 RESID 505 (V): N 118.212 118.212 121.169 -2.957 RESID 505 (V): HA 3.250 3.250 3.578 -0.328 RESID 505 (V): C 177.264 177.264 177.899 -0.635 RESID 505 (V): CA 67.200 67.200 67.618 -0.418 RESID 505 (V): CB 31.657 31.657 31.438 0.219 RESID 505 (V): H 9.918 9.918 9.312 0.606 RESID 506 (M): N 114.107 114.107 117.714 -3.607 RESID 506 (M): HA 4.361 4.361 4.095 0.266 RESID 506 (M): C 178.097 178.097 178.230 -0.133 RESID 506 (M): CA 56.075 56.075 58.000 -1.925 RESID 506 (M): CB 30.910 30.910 31.375 -0.466 RESID 506 (M): H 6.975 6.975 7.564 -0.589 RESID 507 (D): N 120.374 120.374 119.618 0.756 RESID 507 (D): HA 4.255 4.255 4.467 -0.212 RESID 507 (D): C 179.824 179.824 178.634 1.190 RESID 507 (D): CA 58.088 58.088 57.359 0.729 RESID 507 (D): CB 40.526 40.526 40.658 -0.132 RESID 507 (D): H 7.430 7.430 7.796 -0.366 RESID 508 (V): N 121.326 121.326 120.160 1.166 RESID 508 (V): HA 3.567 3.567 3.714 -0.147 RESID 508 (V): C 179.115 179.115 177.307 1.808 RESID 508 (V): CA 66.131 66.131 66.957 -0.826 RESID 508 (V): CB 31.666 31.666 31.850 -0.184 RESID 508 (V): H 8.174 8.174 8.218 -0.044 RESID 509 (L): N 117.258 117.258 116.608 0.650 RESID 509 (L): HA 4.039 4.039 4.470 -0.431 RESID 509 (L): C 179.091 179.091 179.692 -0.601 RESID 509 (L): CA 57.372 57.372 56.881 0.491 RESID 509 (L): CB 41.839 41.839 41.410 0.429 RESID 509 (L): H 7.896 7.896 7.434 0.462 RESID 510 (K): N 114.824 114.824 121.309 -6.485 RESID 510 (K): HA 3.959 3.959 4.123 -0.164 RESID 510 (K): C 178.021 178.021 178.387 -0.366 RESID 510 (K): CA 59.047 59.047 58.943 0.104 RESID 510 (K): CB 32.771 32.771 32.213 0.558 RESID 510 (K): H 8.377 8.377 8.384 -0.007 RESID 511 (G): N 104.574 104.574 105.434 -0.860 RESID 511 (G): C 172.564 172.564 173.780 -1.216 RESID 511 (G): CA 45.442 45.442 44.635 0.808 RESID 511 (G): H 7.590 7.590 7.884 -0.294 RESID 512 (D): N 120.194 120.194 120.413 -0.219 RESID 512 (D): HA 4.992 4.992 4.778 0.214 RESID 512 (D): CA 52.469 52.469 53.318 -0.848 RESID 512 (D): CB 43.985 43.985 43.594 0.390 RESID 512 (D): H 7.074 7.074 7.540 -0.466 RESID 513 (N): HA 4.447 4.447 4.640 -0.193 RESID 513 (N): C 176.709 176.709 177.670 -0.961 RESID 513 (N): CA 55.819 55.819 55.356 0.463 RESID 513 (N): CB 38.100 38.100 39.011 -0.911 RESID 514 (R): N 118.980 118.980 118.347 0.633 RESID 514 (R): HA 4.139 4.139 4.285 -0.146 RESID 514 (R): C 176.109 176.109 176.492 -0.383 RESID 514 (R): CA 58.061 58.061 57.963 0.098 RESID 514 (R): CB 30.691 30.691 29.969 0.722 RESID 514 (R): H 8.573 8.573 8.548 0.025 RESID 515 (F): N 113.150 113.150 115.520 -2.370 RESID 515 (F): HA 5.793 5.793 5.103 0.691 RESID 515 (F): C 176.420 176.420 176.223 0.197 RESID 515 (F): CA 55.966 55.966 55.399 0.567 RESID 515 (F): CB 38.644 38.644 38.517 0.127 RESID 515 (F): H 7.592 7.592 7.483 0.109 RESID 516 (S): N 116.649 116.649 117.728 -1.079 RESID 516 (S): HA 4.062 4.062 4.270 -0.208 RESID 516 (S): C 178.631 178.631 176.240 2.391 RESID 516 (S): CA 62.695 62.695 62.504 0.191 RESID 516 (S): CB 62.147 62.147 63.334 -1.187 RESID 516 (S): H 7.527 7.527 7.639 -0.112 RESID 517 (M): N 124.591 124.591 117.010 7.581 RESID 517 (M): HA 4.122 4.122 4.530 -0.408 RESID 517 (M): C 177.503 177.503 177.746 -0.243 RESID 517 (M): CA 59.707 59.707 58.101 1.606 RESID 517 (M): CB 32.304 32.304 32.438 -0.134 RESID 517 (M): H 9.271 9.271 8.241 1.030 RESID 518 (L): N 123.039 123.039 122.916 0.123 RESID 518 (L): HA 3.893 3.893 4.065 -0.172 RESID 518 (L): C 178.414 178.414 177.949 0.465 RESID 518 (L): CA 58.118 58.118 57.921 0.197 RESID 518 (L): CB 41.221 41.221 41.778 -0.557 RESID 518 (L): H 8.587 8.587 7.795 0.792 RESID 519 (V): N 118.518 118.518 118.955 -0.437 RESID 519 (V): HA 3.322 3.322 3.489 -0.167 RESID 519 (V): C 178.032 178.032 177.868 0.164 RESID 519 (V): CA 67.874 67.874 67.009 0.865 RESID 519 (V): CB 31.600 31.600 31.167 0.433 RESID 519 (V): H 9.070 9.070 8.202 0.868 RESID 520 (A): N 122.534 122.534 120.726 1.808 RESID 520 (A): HA 4.165 4.165 3.980 0.185 RESID 520 (A): C 180.604 180.604 179.244 1.360 RESID 520 (A): CA 55.125 55.125 55.086 0.039 RESID 520 (A): CB 17.702 17.702 17.939 -0.237 RESID 520 (A): H 7.594 7.594 7.764 -0.170 RESID 521 (A): N 123.185 123.185 122.294 0.891 RESID 521 (A): HA 3.945 3.945 3.968 -0.023 RESID 521 (A): C 178.468 178.468 179.515 -1.047 RESID 521 (A): CA 54.905 54.905 54.798 0.107 RESID 521 (A): CB 17.956 17.956 18.468 -0.512 RESID 521 (A): H 8.549 8.549 7.542 1.007 RESID 522 (I): N 120.269 120.269 119.130 1.139 RESID 522 (I): HA 3.275 3.275 3.530 -0.255 RESID 522 (I): C 178.024 178.024 177.859 0.165 RESID 522 (I): CA 66.015 66.015 64.997 1.018 RESID 522 (I): CB 38.407 38.407 37.562 0.845 RESID 522 (I): H 8.963 8.963 8.523 0.440 RESID 523 (Q): N 118.677 118.677 120.671 -1.994 RESID 523 (Q): HA 4.169 4.169 4.094 0.075 RESID 523 (Q): C 180.200 180.200 178.449 1.751 RESID 523 (Q): CA 58.567 58.567 58.295 0.272 RESID 523 (Q): CB 27.611 27.611 28.345 -0.734 RESID 523 (Q): H 7.976 7.976 8.411 -0.435 RESID 524 (S): N 117.810 117.810 116.237 1.573 RESID 524 (S): C 175.679 175.679 176.300 -0.621 RESID 524 (S): CA 62.046 62.046 61.089 0.958 RESID 524 (S): CB 63.015 63.015 62.986 0.029 RESID 524 (S): H 8.311 8.311 8.155 0.156 RESID 525 (A): N 119.017 119.017 119.965 -0.948 RESID 525 (A): HA 4.307 4.307 4.204 0.103 RESID 525 (A): C 176.838 176.838 177.604 -0.766 RESID 525 (A): CA 52.205 52.205 52.106 0.099 RESID 525 (A): CB 19.912 19.912 19.020 0.892 RESID 525 (A): H 8.322 8.322 7.621 0.701 RESID 526 (G): N 105.650 105.650 106.658 -1.008 RESID 526 (G): C 176.606 176.606 175.584 1.022 RESID 526 (G): CA 46.361 46.361 45.935 0.426 RESID 526 (G): H 7.749 7.749 7.557 0.192 RESID 527 (L): N 118.441 118.441 118.850 -0.409 RESID 527 (L): HA 4.452 4.452 4.341 0.111 RESID 527 (L): C 175.786 175.786 177.788 -2.002 RESID 527 (L): CA 54.774 54.774 54.671 0.103 RESID 527 (L): CB 45.162 45.162 40.766 4.396 RESID 527 (L): H 8.100 8.100 8.074 0.026 RESID 528 (T): N 117.975 117.975 116.264 1.711 RESID 528 (T): HA 3.539 3.539 3.851 -0.312 RESID 528 (T): C 175.468 175.468 176.257 -0.789 RESID 528 (T): CA 66.819 66.819 66.859 -0.040 RESID 528 (T): CB 68.696 68.696 68.281 0.415 RESID 528 (T): H 7.584 7.584 8.115 -0.531 RESID 529 (E): N 117.727 117.727 119.742 -2.015 RESID 529 (E): HA 3.986 3.986 4.096 -0.110 RESID 529 (E): C 179.348 179.348 178.075 1.273 RESID 529 (E): CA 59.738 59.738 59.172 0.566 RESID 529 (E): CB 28.596 28.596 29.132 -0.536 RESID 529 (E): H 8.304 8.304 8.099 0.205 RESID 530 (T): N 116.063 116.063 112.826 3.237 RESID 530 (T): HA 3.758 3.758 4.051 -0.293 RESID 530 (T): C 175.858 175.858 175.278 0.580 RESID 530 (T): CA 67.207 67.207 65.516 1.692 RESID 530 (T): CB 69.145 69.145 68.978 0.166 RESID 530 (T): H 7.698 7.698 7.378 0.320 RESID 531 (L): N 116.755 116.755 118.421 -1.666 RESID 531 (L): HA 3.921 3.921 4.018 -0.097 RESID 531 (L): C 176.163 176.163 177.189 -1.026 RESID 531 (L): CA 55.681 55.681 55.677 0.004 RESID 531 (L): CB 41.417 41.417 42.327 -0.910 RESID 531 (L): H 7.108 7.108 7.228 -0.120 RESID 532 (N): N 118.731 118.731 116.302 2.429 RESID 532 (N): HA 4.973 4.973 4.638 0.335 RESID 532 (N): C 174.820 174.820 174.643 0.177 RESID 532 (N): CA 52.139 52.139 53.771 -1.632 RESID 532 (N): CB 40.952 40.952 38.667 2.284 RESID 532 (N): H 7.751 7.751 7.955 -0.204 RESID 533 (R): N 119.562 119.562 119.388 0.174 RESID 533 (R): HA 4.531 4.531 4.593 -0.062 RESID 533 (R): C 175.355 175.355 175.043 0.312 RESID 533 (R): CA 55.591 55.591 54.566 1.025 RESID 533 (R): CB 32.007 32.007 32.569 -0.562 RESID 533 (R): H 7.296 7.296 7.452 -0.156 RESID 534 (E): N 120.049 120.049 121.087 -1.038 RESID 534 (E): HA 4.238 4.238 4.200 0.038 RESID 534 (E): C 176.281 176.281 176.484 -0.203 RESID 534 (E): CA 57.698 57.698 57.079 0.619 RESID 534 (E): CB 29.807 29.807 29.617 0.190 RESID 534 (E): H 8.508 8.508 8.568 -0.060 RESID 535 (G): N 110.987 110.987 110.558 0.429 RESID 535 (G): C 170.566 170.566 172.120 -1.554 RESID 535 (G): CA 44.853 44.853 45.094 -0.241 RESID 535 (G): H 7.949 7.949 8.415 -0.466 RESID 536 (V): N 114.744 114.744 116.770 -2.026 RESID 536 (V): HA 4.126 4.126 4.841 -0.715 RESID 536 (V): C 173.026 173.026 173.993 -0.967 RESID 536 (V): CA 59.318 59.318 59.035 0.283 RESID 536 (V): CB 33.633 33.633 32.995 0.638 RESID 536 (V): H 7.189 7.189 7.941 -0.752 RESID 537 (Y): N 117.326 117.326 123.986 -6.660 RESID 537 (Y): HA 5.187 5.187 5.014 0.173 RESID 537 (Y): C 176.236 176.236 174.937 1.299 RESID 537 (Y): CA 56.755 56.755 57.155 -0.400 RESID 537 (Y): CB 42.471 42.471 42.955 -0.484 RESID 537 (Y): H 7.491 7.491 8.655 -1.164 RESID 538 (T): N 117.089 117.089 120.815 -3.726 RESID 538 (T): HA 4.789 4.789 4.765 0.024 RESID 538 (T): C 173.433 173.433 173.505 -0.072 RESID 538 (T): CA 62.170 62.170 62.267 -0.097 RESID 538 (T): CB 70.774 70.774 69.517 1.257 RESID 538 (T): H 7.902 7.902 8.544 -0.642 RESID 539 (V): N 126.906 126.906 128.453 -1.547 RESID 539 (V): HA 4.523 4.523 4.474 0.049 RESID 539 (V): C 173.960 173.960 174.648 -0.688 RESID 539 (V): CA 61.184 61.184 61.633 -0.450 RESID 539 (V): CB 33.968 33.968 32.523 1.445 RESID 539 (V): H 9.183 9.183 9.050 0.133 RESID 540 (F): N 128.634 128.634 129.009 -0.375 RESID 540 (F): HA 5.332 5.332 4.790 0.542 RESID 540 (F): C 173.378 173.378 175.252 -1.874 RESID 540 (F): CA 57.718 57.718 57.785 -0.068 RESID 540 (F): CB 38.255 38.255 39.505 -1.250 RESID 540 (F): H 9.084 9.084 8.826 0.258 RESID 541 (A): N 125.989 125.989 129.907 -3.918 RESID 541 (A): HA 4.499 4.499 4.842 -0.343 RESID 541 (A): CA 49.035 49.035 48.919 0.116 RESID 541 (A): CB 22.804 22.804 19.459 3.345 RESID 541 (A): H 8.572 8.572 8.753 -0.181 RESID 542 (P): HA 5.030 5.030 5.529 -0.499 RESID 542 (P): C 177.796 177.796 177.162 0.634 RESID 542 (P): CA 60.823 60.823 61.972 -1.149 RESID 542 (P): CB 31.462 31.462 32.731 -1.269 RESID 543 (T): N 111.786 111.786 112.959 -1.173 RESID 543 (T): HA 4.423 4.423 4.679 -0.256 RESID 543 (T): C 176.323 176.323 175.839 0.484 RESID 543 (T): CA 60.816 60.816 59.396 1.420 RESID 543 (T): CB 71.498 71.498 70.557 0.941 RESID 543 (T): H 7.739 7.739 8.370 -0.631 RESID 544 (N): N 118.432 118.432 117.895 0.537 RESID 544 (N): HA 4.621 4.621 4.267 0.354 RESID 544 (N): C 177.738 177.738 176.211 1.527 RESID 544 (N): CA 56.092 56.092 55.568 0.524 RESID 544 (N): CB 37.329 37.329 38.499 -1.170 RESID 544 (N): H 8.679 8.679 8.358 0.321 RESID 545 (E): N 117.774 117.774 117.958 -0.184 RESID 545 (E): HA 3.800 3.800 4.099 -0.299 RESID 545 (E): C 178.277 178.277 176.604 1.673 RESID 545 (E): CA 60.129 60.129 58.343 1.786 RESID 545 (E): CB 29.254 29.254 29.223 0.031 RESID 545 (E): H 8.213 8.213 7.664 0.549 RESID 546 (A): N 121.430 121.430 120.214 1.216 RESID 546 (A): HA 3.965 3.965 4.288 -0.323 RESID 546 (A): C 180.270 180.270 178.719 1.551 RESID 546 (A): CA 54.894 54.894 53.950 0.944 RESID 546 (A): CB 19.469 19.469 19.073 0.396 RESID 546 (A): H 7.344 7.344 7.100 0.244 RESID 547 (F): N 115.617 115.617 116.604 -0.987 RESID 547 (F): HA 3.923 3.923 3.784 0.139 RESID 547 (F): C 178.849 178.849 176.043 2.806 RESID 547 (F): CA 61.460 61.460 58.423 3.037 RESID 547 (F): CB 38.400 38.400 37.464 0.936 RESID 547 (F): H 7.128 7.128 6.898 0.230 RESID 548 (R): N 118.721 118.721 117.212 1.509 RESID 548 (R): C 175.961 175.961 176.712 -0.751 RESID 548 (R): CA 58.359 58.359 55.968 2.391 RESID 548 (R): CB 30.082 30.082 29.847 0.235 RESID 548 (R): H 8.233 8.233 7.583 0.650 RESID 549 (A): N 118.911 118.911 121.297 -2.386 RESID 549 (A): HA 4.309 4.309 4.297 0.012 RESID 549 (A): C 178.758 178.758 177.594 1.164 RESID 549 (A): CA 52.405 52.405 52.819 -0.414 RESID 549 (A): CB 18.856 18.856 19.205 -0.349 RESID 549 (A): H 7.166 7.166 7.294 -0.128 RESID 550 (L): N 119.543 119.543 120.743 -1.200 RESID 550 (L): HA 4.541 4.541 4.779 -0.238 RESID 550 (L): CA 53.504 53.504 51.933 1.571 RESID 550 (L): CB 41.195 41.195 43.305 -2.110 RESID 550 (L): H 7.130 7.130 7.498 -0.368 RESID 551 (P): HA 4.780 4.780 4.634 0.146 RESID 551 (P): CA 61.356 61.356 62.165 -0.809 RESID 551 (P): CB 31.589 31.589 31.536 0.053 RESID 552 (P): HA 4.415 4.415 4.190 0.225 RESID 552 (P): CA 65.934 65.934 65.634 0.300 RESID 552 (P): CB 32.117 32.117 31.855 0.262 RESID 553 (R): C 178.861 178.861 178.676 0.185 RESID 553 (R): CA 59.040 59.040 59.217 -0.177 RESID 553 (R): CB 29.650 29.650 29.310 0.340 RESID 554 (E): N 120.619 120.619 120.148 0.471 RESID 554 (E): HA 4.569 4.569 4.194 0.375 RESID 554 (E): CA 57.913 57.913 59.449 -1.536 RESID 554 (E): CB 29.799 29.799 29.350 0.449 RESID 554 (E): H 7.713 7.713 8.272 -0.559 RESID 555 (W): N 120.789 120.789 120.742 0.047 RESID 555 (W): HA 4.790 4.790 4.633 0.157 RESID 555 (W): C 176.837 176.837 178.422 -1.585 RESID 555 (W): CA 59.458 59.458 61.039 -1.581 RESID 555 (W): CB 30.606 30.606 29.729 0.878 RESID 555 (W): H 8.151 8.151 7.749 0.402 RESID 556 (S): N 110.579 110.579 115.119 -4.540 RESID 556 (S): HA 4.169 4.169 4.112 0.057 RESID 556 (S): C 177.169 177.169 176.474 0.695 RESID 556 (S): CA 61.964 61.964 61.600 0.364 RESID 556 (S): H 8.263 8.263 8.809 -0.546 RESID 557 (R): N 122.546 122.546 119.655 2.891 RESID 557 (R): CA 59.314 59.314 58.967 0.347 RESID 557 (R): CB 30.188 30.188 30.284 -0.096 RESID 557 (R): H 7.594 7.594 7.502 0.092 RESID 558 (L): N 120.695 120.695 120.618 0.077 RESID 558 (L): HA 3.902 3.902 4.088 -0.186 RESID 558 (L): C 178.293 178.293 179.282 -0.989 RESID 558 (L): CA 57.989 57.989 56.887 1.102 RESID 558 (L): CB 41.974 41.974 41.605 0.369 RESID 558 (L): H 8.143 8.143 7.383 0.760 RESID 559 (L): N 115.713 115.713 116.918 -1.205 RESID 559 (L): HA 3.643 3.643 4.062 -0.419 RESID 559 (L): C 178.818 178.818 178.554 0.264 RESID 559 (L): CA 56.773 56.773 56.895 -0.122 RESID 559 (L): CB 41.434 41.434 41.500 -0.066 RESID 559 (L): H 7.725 7.725 8.283 -0.558 RESID 560 (G): N 103.312 103.312 104.881 -1.569 RESID 560 (G): C 173.364 173.364 173.652 -0.288 RESID 560 (G): CA 45.029 45.029 44.823 0.206 RESID 560 (G): H 7.311 7.311 7.607 -0.296 RESID 561 (D): N 122.455 122.455 120.141 2.314 RESID 561 (D): HA 4.847 4.847 4.779 0.068 RESID 561 (D): C 173.909 173.909 175.495 -1.586 RESID 561 (D): CA 52.302 52.302 53.166 -0.864 RESID 561 (D): CB 41.362 41.362 43.186 -1.824 RESID 561 (D): H 7.532 7.532 7.546 -0.014 RESID 562 (A): N 125.643 125.643 130.112 -4.469 RESID 562 (A): HA 4.019 4.019 4.029 -0.010 RESID 562 (A): C 180.109 180.109 178.978 1.131 RESID 562 (A): CA 55.660 55.660 54.892 0.768 RESID 562 (A): CB 18.980 18.980 18.823 0.157 RESID 562 (A): H 8.372 8.372 8.669 -0.297 RESID 563 (K): N 117.354 117.354 118.590 -1.236 RESID 563 (K): HA 4.116 4.116 3.982 0.134 RESID 563 (K): C 179.293 179.293 178.780 0.513 RESID 563 (K): CA 59.459 59.459 59.359 0.100 RESID 563 (K): CB 32.165 32.165 31.890 0.275 RESID 563 (K): H 8.111 8.111 8.470 -0.359 RESID 564 (E): N 120.953 120.953 119.501 1.452 RESID 564 (E): HA 4.207 4.207 4.103 0.104 RESID 564 (E): C 179.679 179.679 178.857 0.822 RESID 564 (E): CA 58.683 58.683 58.516 0.167 RESID 564 (E): CB 29.403 29.403 29.373 0.030 RESID 564 (E): H 7.725 7.725 8.132 -0.407 RESID 565 (L): N 120.534 120.534 120.711 -0.177 RESID 565 (L): HA 4.117 4.117 3.857 0.260 RESID 565 (L): C 178.692 178.692 178.017 0.675 RESID 565 (L): CA 57.883 57.883 57.622 0.261 RESID 565 (L): CB 40.916 40.916 41.738 -0.822 RESID 565 (L): H 8.668 8.668 7.973 0.695 RESID 566 (A): N 119.170 119.170 120.351 -1.181 RESID 566 (A): HA 3.904 3.904 3.859 0.045 RESID 566 (A): C 179.042 179.042 179.656 -0.614 RESID 566 (A): CA 55.916 55.916 55.136 0.780 RESID 566 (A): CB 17.972 17.972 17.858 0.114 RESID 566 (A): H 8.474 8.474 8.557 -0.083 RESID 567 (N): N 115.725 115.725 116.929 -1.204 RESID 567 (N): HA 4.479 4.479 4.440 0.039 RESID 567 (N): CA 57.014 57.014 55.645 1.369 RESID 567 (N): CB 38.597 38.597 38.231 0.366 RESID 567 (N): H 7.555 7.555 7.914 -0.359 RESID 568 (I): N 118.231 118.231 118.167 0.064 RESID 568 (I): HA 4.125 4.125 3.905 0.220 RESID 568 (I): C 179.766 179.766 177.658 2.108 RESID 568 (I): CA 64.168 64.168 63.752 0.416 RESID 568 (I): CB 38.547 38.547 38.387 0.160 RESID 568 (I): H 7.832 7.832 7.069 0.763 RESID 569 (L): N 120.962 120.962 120.897 0.065 RESID 569 (L): HA 4.114 4.114 3.473 0.641 RESID 569 (L): C 179.633 179.633 178.939 0.694 RESID 569 (L): CA 58.463 58.463 57.648 0.816 RESID 569 (L): CB 42.056 42.056 41.865 0.191 RESID 569 (L): H 8.705 8.705 8.361 0.344 RESID 570 (K): N 116.318 116.318 118.633 -2.315 RESID 570 (K): HA 3.933 3.933 4.022 -0.089 RESID 570 (K): C 177.691 177.691 178.584 -0.893 RESID 570 (K): CA 60.750 60.750 58.531 2.219 RESID 570 (K): CB 32.439 32.439 32.344 0.095 RESID 570 (K): H 8.889 8.889 7.639 1.250 RESID 571 (Y): N 119.628 119.628 118.384 1.244 RESID 571 (Y): HA 4.596 4.596 4.470 0.126 RESID 571 (Y): C 171.958 171.958 175.989 -4.031 RESID 571 (Y): CA 59.022 59.022 59.714 -0.692 RESID 571 (Y): CB 38.970 38.970 38.925 0.045 RESID 571 (Y): H 7.557 7.557 7.892 -0.335 RESID 572 (H): N 108.692 108.692 115.745 -7.053 RESID 572 (H): HA 4.206 4.206 4.377 -0.171 RESID 572 (H): C 173.668 173.668 175.277 -1.609 RESID 572 (H): CA 58.880 58.880 57.298 1.582 RESID 572 (H): CB 28.164 28.164 29.756 -1.592 RESID 572 (H): H 7.583 7.583 7.562 0.021 RESID 573 (I): N 117.585 117.585 119.826 -2.241 RESID 573 (I): HA 5.236 5.236 4.744 0.492 RESID 573 (I): C 175.634 175.634 175.292 0.342 RESID 573 (I): CA 59.501 59.501 60.471 -0.970 RESID 573 (I): CB 40.955 40.955 39.151 1.804 RESID 573 (I): H 7.283 7.283 7.349 -0.066 RESID 574 (G): N 111.783 111.783 113.386 -1.603 RESID 574 (G): C 173.914 173.914 175.197 -1.283 RESID 574 (G): CA 43.960 43.960 43.952 0.008 RESID 574 (G): H 10.218 10.218 9.069 1.149 RESID 575 (D): N 120.537 120.537 120.836 -0.299 RESID 575 (D): HA 4.759 4.759 4.446 0.313 RESID 575 (D): C 174.756 174.756 175.450 -0.694 RESID 575 (D): CA 53.707 53.707 56.741 -3.034 RESID 575 (D): CB 41.029 41.029 41.680 -0.651 RESID 575 (D): H 8.361 8.361 8.797 -0.436 RESID 576 (E): N 114.270 114.270 113.983 0.287 RESID 576 (E): HA 4.472 4.472 4.598 -0.126 RESID 576 (E): CA 54.500 54.500 54.512 -0.012 RESID 576 (E): CB 33.422 33.422 32.041 1.381 RESID 576 (E): H 7.266 7.266 7.784 -0.518 RESID 577 (I): N 120.961 120.961 121.163 -0.202 RESID 577 (I): HA 3.570 3.570 4.392 -0.822 RESID 577 (I): C 174.815 174.815 175.448 -0.633 RESID 577 (I): CA 62.347 62.347 61.555 0.792 RESID 577 (I): CB 38.390 38.390 37.812 0.578 RESID 577 (I): H 8.514 8.514 8.526 -0.012 RESID 578 (L): N 132.660 132.660 131.722 0.938 RESID 578 (L): HA 4.779 4.779 4.675 0.104 RESID 578 (L): C 174.161 174.161 175.247 -1.086 RESID 578 (L): CA 53.881 53.881 53.135 0.746 RESID 578 (L): CB 44.088 44.088 41.914 2.174 RESID 578 (L): H 7.973 7.973 9.000 -1.027 RESID 579 (V): N 118.506 118.506 119.717 -1.211 RESID 579 (V): HA 4.767 4.767 4.444 0.323 RESID 579 (V): C 178.415 178.415 176.872 1.543 RESID 579 (V): CA 59.505 59.505 60.478 -0.973 RESID 579 (V): CB 33.491 33.491 32.665 0.826 RESID 579 (V): H 7.968 7.968 8.005 -0.037 RESID 580 (S): N 121.910 121.910 117.142 4.768 RESID 580 (S): HA 3.828 3.828 4.256 -0.428 RESID 580 (S): C 177.014 177.014 175.562 1.452 RESID 580 (S): CA 62.856 62.856 61.720 1.136 RESID 580 (S): CB 62.118 62.118 63.017 -0.899 RESID 580 (S): H 11.091 11.091 9.573 1.518 RESID 581 (G): N 107.507 107.507 105.954 1.553 RESID 581 (G): C 174.753 174.753 175.260 -0.507 RESID 581 (G): CA 45.933 45.933 45.703 0.230 RESID 581 (G): H 8.283 8.283 8.281 0.002 RESID 582 (G): N 107.844 107.844 108.265 -0.421 RESID 582 (G): C 174.383 174.383 174.727 -0.344 RESID 582 (G): CA 44.437 44.437 44.303 0.134 RESID 582 (G): H 8.244 8.244 7.889 0.355 RESID 583 (I): N 120.981 120.981 123.331 -2.350 RESID 583 (I): HA 3.820 3.820 3.901 -0.081 RESID 583 (I): C 175.634 175.634 175.619 0.015 RESID 583 (I): CA 62.879 62.879 62.054 0.825 RESID 583 (I): CB 39.028 39.028 35.984 3.044 RESID 583 (I): H 7.307 7.307 7.462 -0.155 RESID 584 (G): N 112.078 112.078 114.236 -2.158 RESID 584 (G): C 173.113 173.113 174.232 -1.119 RESID 584 (G): CA 45.639 45.639 44.780 0.859 RESID 584 (G): H 7.953 7.953 7.724 0.229 RESID 585 (A): N 125.109 125.109 122.615 2.494 RESID 585 (A): HA 4.312 4.312 4.281 0.031 RESID 585 (A): C 177.336 177.336 177.192 0.144 RESID 585 (A): CA 54.080 54.080 54.470 -0.390 RESID 585 (A): CB 19.745 19.745 19.306 0.439 RESID 585 (A): H 8.295 8.295 8.278 0.017 RESID 586 (L): N 118.488 118.488 118.016 0.472 RESID 586 (L): HA 4.716 4.716 4.913 -0.197 RESID 586 (L): C 175.578 175.578 175.045 0.533 RESID 586 (L): CA 56.100 56.100 55.051 1.049 RESID 586 (L): CB 43.651 43.651 45.719 -2.068 RESID 586 (L): H 7.801 7.801 7.605 0.196 RESID 587 (V): N 127.976 127.976 126.970 1.006 RESID 587 (V): HA 4.308 4.308 4.517 -0.209 RESID 587 (V): C 174.142 174.142 173.562 0.580 RESID 587 (V): CA 61.428 61.428 60.056 1.373 RESID 587 (V): CB 35.784 35.784 35.562 0.222 RESID 587 (V): H 9.510 9.510 9.271 0.239 RESID 588 (R): N 125.359 125.359 127.803 -2.444 RESID 588 (R): HA 5.257 5.257 5.542 -0.285 RESID 588 (R): C 175.003 175.003 175.309 -0.306 RESID 588 (R): CA 54.807 54.807 54.464 0.343 RESID 588 (R): H 8.622 8.622 8.395 0.227 RESID 589 (L): N 127.862 127.862 125.500 2.362 RESID 589 (L): HA 4.572 4.572 4.628 -0.056 RESID 589 (L): C 174.955 174.955 175.324 -0.369 RESID 589 (L): CA 53.115 53.115 53.107 0.008 RESID 589 (L): CB 46.021 46.021 45.315 0.707 RESID 589 (L): H 8.830 8.830 8.609 0.221 RESID 590 (K): N 129.215 129.215 126.746 2.469 RESID 590 (K): HA 4.062 4.062 4.438 -0.376 RESID 590 (K): C 174.635 174.635 176.416 -1.781 RESID 590 (K): CA 58.307 58.307 56.975 1.332 RESID 590 (K): CB 32.514 32.514 33.220 -0.706 RESID 590 (K): H 9.429 9.429 8.855 0.574 RESID 591 (S): N 121.512 121.512 120.018 1.494 RESID 591 (S): HA 5.581 5.581 5.113 0.468 RESID 591 (S): C 178.007 178.007 175.795 2.212 RESID 591 (S): CA 58.234 58.234 56.827 1.407 RESID 591 (S): CB 67.287 67.287 65.696 1.591 RESID 591 (S): H 7.995 7.995 8.924 -0.929 RESID 592 (L): N 121.124 121.124 119.436 1.688 RESID 592 (L): HA 4.300 4.300 4.268 0.032 RESID 592 (L): C 178.518 178.518 179.285 -0.767 RESID 592 (L): CA 57.245 57.245 56.881 0.364 RESID 592 (L): CB 41.313 41.313 42.055 -0.742 RESID 592 (L): H 9.336 9.336 8.406 0.930 RESID 593 (Q): N 118.739 118.739 118.590 0.149 RESID 593 (Q): HA 4.249 4.249 4.129 0.120 RESID 593 (Q): C 176.082 176.082 177.446 -1.364 RESID 593 (Q): CA 56.540 56.540 57.647 -1.107 RESID 593 (Q): CB 27.654 27.654 29.241 -1.587 RESID 593 (Q): H 7.491 7.491 7.845 -0.354 RESID 594 (G): N 109.382 109.382 106.192 3.190 RESID 594 (G): C 174.393 174.393 173.735 0.658 RESID 594 (G): CA 45.457 45.457 44.830 0.627 RESID 594 (G): H 7.631 7.631 7.866 -0.235 RESID 595 (D): N 121.087 121.087 121.221 -0.134 RESID 595 (D): HA 4.863 4.863 5.153 -0.290 RESID 595 (D): C 177.273 177.273 174.338 2.935 RESID 595 (D): CA 54.520 54.520 52.690 1.830 RESID 595 (D): CB 41.277 41.277 43.506 -2.229 RESID 595 (D): H 8.650 8.650 8.041 0.609 RESID 596 (K): N 119.713 119.713 118.659 1.054 RESID 596 (K): HA 5.025 5.025 4.952 0.073 RESID 596 (K): C 176.566 176.566 175.906 0.660 RESID 596 (K): CA 56.274 56.274 54.990 1.284 RESID 596 (K): CB 33.771 33.771 35.027 -1.256 RESID 596 (K): H 9.028 9.028 8.427 0.601 RESID 597 (L): N 125.754 125.754 126.407 -0.653 RESID 597 (L): HA 4.398 4.398 4.588 -0.190 RESID 597 (L): C 176.144 176.144 176.433 -0.289 RESID 597 (L): CA 53.899 53.899 54.650 -0.751 RESID 597 (L): CB 45.148 45.148 42.023 3.125 RESID 597 (L): H 9.336 9.336 9.200 0.136 RESID 598 (E): N 121.101 121.101 125.779 -4.678 RESID 598 (E): HA 4.662 4.662 4.362 0.300 RESID 598 (E): C 175.132 175.132 175.331 -0.199 RESID 598 (E): CA 55.714 55.714 55.698 0.016 RESID 598 (E): CB 30.542 30.542 29.895 0.647 RESID 598 (E): H 8.368 8.368 8.391 -0.023 RESID 599 (V): N 130.595 130.595 128.765 1.830 RESID 599 (V): HA 5.046 5.046 4.719 0.327 RESID 599 (V): C 173.759 173.759 174.802 -1.043 RESID 599 (V): CA 61.081 61.081 61.123 -0.042 RESID 599 (V): CB 32.873 32.873 33.555 -0.682 RESID 599 (V): H 9.337 9.337 8.782 0.555 RESID 600 (S): N 119.887 119.887 120.856 -0.969 RESID 600 (S): HA 4.943 4.943 4.932 0.011 RESID 600 (S): C 171.934 171.934 172.341 -0.407 RESID 600 (S): CA 56.540 56.540 56.395 0.145 RESID 600 (S): CB 67.405 67.405 66.607 0.798 RESID 600 (S): H 9.033 9.033 8.849 0.184 RESID 601 (L): N 123.007 123.007 123.226 -0.219 RESID 601 (L): HA 5.047 5.047 4.995 0.052 RESID 601 (L): C 175.767 175.767 174.613 1.154 RESID 601 (L): CA 54.324 54.324 54.347 -0.023 RESID 601 (L): CB 45.374 45.374 44.944 0.430 RESID 601 (L): H 7.930 7.930 8.249 -0.319 RESID 602 (K): N 126.480 126.480 125.044 1.436 RESID 602 (K): HA 4.457 4.457 4.671 -0.214 RESID 602 (K): CA 55.707 55.707 55.044 0.663 RESID 602 (K): CB 35.032 35.032 34.419 0.613 RESID 602 (K): H 8.335 8.335 9.028 -0.693 RESID 603 (N): HA 4.296 4.296 4.335 -0.039 RESID 603 (N): C 174.156 174.156 174.882 -0.726 RESID 603 (N): CA 54.724 54.724 53.675 1.049 RESID 603 (N): CB 37.168 37.168 38.081 -0.913 RESID 604 (N): N 108.763 108.763 111.941 -3.178 RESID 604 (N): HA 4.167 4.167 4.362 -0.195 RESID 604 (N): C 173.754 173.754 173.614 0.140 RESID 604 (N): CA 55.146 55.146 54.465 0.681 RESID 604 (N): CB 38.249 38.249 38.387 -0.138 RESID 604 (N): H 8.682 8.682 8.502 0.180 RESID 605 (V): N 121.612 121.612 120.853 0.759 RESID 605 (V): HA 4.285 4.285 4.260 0.025 RESID 605 (V): C 176.332 176.332 175.569 0.763 RESID 605 (V): CA 62.112 62.112 60.682 1.430 RESID 605 (V): CB 34.425 34.425 32.155 2.270 RESID 605 (V): H 7.906 7.906 7.821 0.085 RESID 606 (V): N 133.233 133.233 129.023 4.210 RESID 606 (V): HA 4.615 4.615 4.785 -0.170 RESID 606 (V): C 174.697 174.697 176.226 -1.529 RESID 606 (V): CA 61.712 61.712 61.980 -0.268 RESID 606 (V): CB 32.254 32.254 32.548 -0.294 RESID 606 (V): H 9.422 9.422 8.746 0.676 RESID 607 (S): N 120.829 120.829 121.231 -0.402 RESID 607 (S): HA 5.360 5.360 5.340 0.020 RESID 607 (S): C 171.938 171.938 172.849 -0.911 RESID 607 (S): CA 57.031 57.031 57.403 -0.372 RESID 607 (S): CB 66.490 66.490 64.666 1.824 RESID 607 (S): H 9.113 9.113 9.126 -0.013 RESID 608 (V): N 121.130 121.130 124.528 -3.398 RESID 608 (V): HA 4.797 4.797 4.781 0.016 RESID 608 (V): C 173.930 173.930 174.903 -0.973 RESID 608 (V): CA 57.351 57.351 58.989 -1.637 RESID 608 (V): CB 33.964 33.964 34.059 -0.094 RESID 608 (V): H 9.120 9.120 8.758 0.362 RESID 609 (N): N 128.284 128.284 126.835 1.449 RESID 609 (N): HA 4.271 4.271 4.380 -0.109 RESID 609 (N): C 175.369 175.369 174.564 0.805 RESID 609 (N): CA 54.004 54.004 54.696 -0.692 RESID 609 (N): CB 35.927 35.927 36.492 -0.566 RESID 609 (N): H 9.777 9.777 8.796 0.981 RESID 610 (K): N 107.711 107.711 108.755 -1.044 RESID 610 (K): HA 3.660 3.660 3.942 -0.282 RESID 610 (K): C 175.573 175.573 175.606 -0.033 RESID 610 (K): CA 58.404 58.404 57.462 0.942 RESID 610 (K): CB 30.549 30.549 29.648 0.901 RESID 610 (K): H 8.290 8.290 8.287 0.003 RESID 611 (E): N 125.822 125.822 119.754 6.068 RESID 611 (E): HA 4.763 4.763 4.773 -0.010 RESID 611 (E): CA 52.981 52.981 53.388 -0.407 RESID 611 (E): CB 29.509 29.509 30.212 -0.703 RESID 611 (E): H 8.595 8.595 7.936 0.659 RESID 612 (P): HA 4.682 4.682 4.999 -0.317 RESID 612 (P): C 177.310 177.310 176.382 0.928 RESID 612 (P): CA 62.649 62.649 61.933 0.716 RESID 612 (P): CB 32.139 32.139 32.212 -0.074 RESID 613 (V): N 124.773 124.773 123.644 1.129 RESID 613 (V): HA 4.274 4.274 3.928 0.346 RESID 613 (V): C 176.558 176.558 176.037 0.521 RESID 613 (V): CA 62.350 62.350 62.445 -0.095 RESID 613 (V): CB 32.473 32.473 32.705 -0.232 RESID 613 (V): H 9.214 9.214 8.605 0.609 RESID 614 (A): N 132.583 132.583 130.517 2.066 RESID 614 (A): HA 4.321 4.321 4.435 -0.114 RESID 614 (A): C 178.354 178.354 177.061 1.293 RESID 614 (A): CA 53.995 53.995 53.324 0.671 RESID 614 (A): CB 19.616 19.616 20.090 -0.474 RESID 614 (A): H 8.935 8.935 8.963 -0.028 RESID 615 (E): N 115.172 115.172 118.578 -3.406 RESID 615 (E): HA 4.866 4.866 4.902 -0.036 RESID 615 (E): CA 53.432 53.432 52.845 0.587 RESID 615 (E): CB 31.554 31.554 31.868 -0.314 RESID 615 (E): H 6.867 6.867 8.148 -1.281 RESID 616 (P): HA 5.651 5.651 4.746 0.905 RESID 616 (P): C 177.099 177.099 176.700 0.399 RESID 616 (P): CA 61.960 61.960 63.282 -1.321 RESID 616 (P): CB 33.618 33.618 32.562 1.056 RESID 617 (D): N 114.290 114.290 117.556 -3.266 RESID 617 (D): HA 3.881 3.881 4.180 -0.299 RESID 617 (D): C 174.967 174.967 176.402 -1.435 RESID 617 (D): CA 54.921 54.921 55.389 -0.468 RESID 617 (D): CB 37.857 37.857 40.489 -2.632 RESID 617 (D): H 9.727 9.727 7.882 1.845 RESID 618 (I): N 121.048 121.048 120.274 0.774 RESID 618 (I): HA 4.037 4.037 4.035 0.002 RESID 618 (I): C 175.869 175.869 175.264 0.605 RESID 618 (I): CA 62.807 62.807 60.578 2.228 RESID 618 (I): CB 36.618 36.618 37.148 -0.530 RESID 618 (I): H 8.750 8.750 7.799 0.951 RESID 619 (M): N 125.674 125.674 127.485 -1.811 RESID 619 (M): HA 4.601 4.601 4.511 0.090 RESID 619 (M): C 174.817 174.817 175.157 -0.340 RESID 619 (M): CA 54.936 54.936 55.347 -0.411 RESID 619 (M): CB 31.313 31.313 32.759 -1.446 RESID 619 (M): H 8.080 8.080 7.948 0.132 RESID 620 (A): N 122.849 122.849 124.915 -2.066 RESID 620 (A): HA 4.902 4.902 4.806 0.096 RESID 620 (A): C 177.908 177.908 179.210 -1.302 RESID 620 (A): CA 49.986 49.986 50.243 -0.257 RESID 620 (A): CB 23.115 23.115 21.394 1.721 RESID 620 (A): H 8.377 8.377 8.307 0.070 RESID 621 (T): N 111.104 111.104 114.085 -2.981 RESID 621 (T): HA 4.051 4.051 4.039 0.012 RESID 621 (T): C 176.320 176.320 174.622 1.698 RESID 621 (T): CA 64.524 64.524 64.686 -0.162 RESID 621 (T): CB 68.391 68.391 68.833 -0.442 RESID 621 (T): H 9.183 9.183 8.847 0.336 RESID 622 (N): N 117.445 117.445 116.740 0.705 RESID 622 (N): HA 5.030 5.030 5.038 -0.008 RESID 622 (N): C 173.263 173.263 174.581 -1.318 RESID 622 (N): CA 51.203 51.203 52.065 -0.862 RESID 622 (N): CB 37.076 37.076 38.836 -1.760 RESID 622 (N): H 7.969 7.969 8.000 -0.031 RESID 623 (G): N 102.705 102.705 107.506 -4.801 RESID 623 (G): C 169.925 169.925 172.066 -2.141 RESID 623 (G): CA 46.709 46.709 45.397 1.312 RESID 623 (G): H 6.921 6.921 7.774 -0.853 RESID 624 (V): N 119.913 119.913 117.938 1.975 RESID 624 (V): HA 4.877 4.877 4.340 0.537 RESID 624 (V): C 170.887 170.887 173.911 -3.024 RESID 624 (V): CA 58.527 58.527 60.162 -1.635 RESID 624 (V): CB 34.967 34.967 35.060 -0.093 RESID 624 (V): H 8.485 8.485 8.613 -0.128 RESID 625 (V): N 127.599 127.599 121.750 5.849 RESID 625 (V): HA 4.619 4.619 4.814 -0.195 RESID 625 (V): C 172.882 172.882 174.480 -1.598 RESID 625 (V): CA 60.534 60.534 60.621 -0.087 RESID 625 (V): CB 34.184 34.184 35.039 -0.855 RESID 625 (V): H 9.106 9.106 8.665 0.441 RESID 626 (H): N 124.292 124.292 126.147 -1.855 RESID 626 (H): HA 5.494 5.494 4.951 0.543 RESID 626 (H): C 175.629 175.629 174.781 0.848 RESID 626 (H): CA 53.247 53.247 54.014 -0.767 RESID 626 (H): CB 34.369 34.369 30.990 3.379 RESID 626 (H): H 8.754 8.754 8.589 0.165 RESID 627 (V): N 124.493 124.493 127.721 -3.228 RESID 627 (V): HA 4.512 4.512 4.330 0.182 RESID 627 (V): C 176.349 176.349 175.650 0.699 RESID 627 (V): CA 64.730 64.730 64.213 0.518 RESID 627 (V): CB 32.980 32.980 31.561 1.419 RESID 627 (V): H 8.812 8.812 8.838 -0.026 RESID 628 (I): N 121.077 121.077 122.095 -1.018 RESID 628 (I): HA 5.118 5.118 4.802 0.316 RESID 628 (I): C 175.190 175.190 175.963 -0.773 RESID 628 (I): CA 60.217 60.217 59.474 0.743 RESID 628 (I): CB 42.539 42.539 40.826 1.713 RESID 628 (I): H 8.629 8.629 8.875 -0.246 RESID 629 (T): N 108.406 108.406 113.955 -5.549 RESID 629 (T): HA 4.671 4.671 4.425 0.246 RESID 629 (T): C 172.980 172.980 174.364 -1.384 RESID 629 (T): CA 61.381 61.381 61.467 -0.086 RESID 629 (T): CB 68.784 68.784 69.357 -0.573 RESID 629 (T): H 9.368 9.368 8.573 0.795 RESID 630 (N): N 117.533 117.533 118.807 -1.274 RESID 630 (N): HA 4.754 4.754 5.004 -0.250 RESID 630 (N): C 172.493 172.493 173.700 -1.207 RESID 630 (N): CA 52.575 52.575 52.011 0.564 RESID 630 (N): CB 43.079 43.079 41.885 1.194 RESID 630 (N): H 7.355 7.355 7.684 -0.329 RESID 631 (V): N 117.886 117.886 122.308 -4.422 RESID 631 (V): HA 3.914 3.914 4.200 -0.286 RESID 631 (V): C 176.909 176.909 174.829 2.080 RESID 631 (V): CA 62.424 62.424 61.187 1.237 RESID 631 (V): CB 32.453 32.453 32.939 -0.486 RESID 631 (V): H 8.087 8.087 8.491 -0.404 RESID 632 (L): N 130.948 130.948 127.141 3.807 RESID 632 (L): HA 4.220 4.220 4.635 -0.415 RESID 632 (L): CA 55.468 55.468 53.822 1.646 RESID 632 (L): H 10.937 10.937 8.102 2.835 RESID 633 (Q): N 118.157 118.157 118.484 -0.327 RESID 633 (Q): HA 4.361 4.361 4.590 -0.229 RESID 633 (Q): CA 55.043 55.043 54.843 0.200 RESID 633 (Q): CB 31.449 31.449 31.232 0.217 RESID 633 (Q): H 7.992 7.992 8.214 -0.222 N HA C CA CB H RESID 503 (G): 0.267 ----- 0.451 -0.807 ----- -0.266 RESID 504 (T): -2.128 -0.212 0.786 2.216 0.654 1.384 RESID 505 (V): -2.957 -0.328 -0.635 -0.418 0.219 0.606 RESID 506 (M): -3.607 0.266 -0.133 -1.925 -0.466 -0.589 RESID 507 (D): 0.756 -0.212 1.190 0.729 -0.132 -0.366 RESID 508 (V): 1.166 -0.147 1.808 -0.826 -0.184 -0.044 RESID 509 (L): 0.650 -0.431 -0.601 0.491 0.429 0.462 RESID 510 (K): -6.485 -0.164 -0.366 0.104 0.558 -0.007 RESID 511 (G): -0.860 ----- -1.216 0.808 ----- -0.294 RESID 512 (D): -0.219 0.214 ----- -0.848 0.390 -0.466 RESID 513 (N): ----- -0.193 -0.961 0.463 -0.911 ----- RESID 514 (R): 0.633 -0.146 -0.383 0.098 0.722 0.025 RESID 515 (F): -2.370 0.691 0.197 0.567 0.127 0.109 RESID 516 (S): -1.079 -0.208 2.391 0.191 -1.187 -0.112 RESID 517 (M): 7.581 -0.408 -0.243 1.606 -0.134 1.030 RESID 518 (L): 0.123 -0.172 0.465 0.197 -0.557 0.792 RESID 519 (V): -0.437 -0.167 0.164 0.865 0.433 0.868 RESID 520 (A): 1.808 0.185 1.360 0.039 -0.237 -0.170 RESID 521 (A): 0.891 -0.023 -1.047 0.107 -0.512 1.007 RESID 522 (I): 1.139 -0.255 0.165 1.018 0.845 0.440 RESID 523 (Q): -1.994 0.075 1.751 0.272 -0.734 -0.435 RESID 524 (S): 1.573 ----- -0.621 0.958 0.029 0.156 RESID 525 (A): -0.948 0.103 -0.766 0.099 0.892 0.701 RESID 526 (G): -1.008 ----- 1.022 0.426 ----- 0.192 RESID 527 (L): -0.409 0.111 -2.002 0.103 4.396 0.026 RESID 528 (T): 1.711 -0.312 -0.789 -0.040 0.415 -0.531 RESID 529 (E): -2.015 -0.110 1.273 0.566 -0.536 0.205 RESID 530 (T): 3.237 -0.293 0.580 1.692 0.166 0.320 RESID 531 (L): -1.666 -0.097 -1.026 0.004 -0.910 -0.120 RESID 532 (N): 2.429 0.335 0.177 -1.632 2.284 -0.204 RESID 533 (R): 0.174 -0.062 0.312 1.025 -0.562 -0.156 RESID 534 (E): -1.038 0.038 -0.203 0.619 0.190 -0.060 RESID 535 (G): 0.429 ----- -1.554 -0.241 ----- -0.466 RESID 536 (V): -2.026 -0.715 -0.967 0.283 0.638 -0.752 RESID 537 (Y): -6.660 0.173 1.299 -0.400 -0.484 -1.164 RESID 538 (T): -3.726 0.024 -0.072 -0.097 1.257 -0.642 RESID 539 (V): -1.547 0.049 -0.688 -0.450 1.445 0.133 RESID 540 (F): -0.375 0.542 -1.874 -0.068 -1.250 0.258 RESID 541 (A): -3.918 -0.343 ----- 0.116 3.345 -0.181 RESID 542 (P): ----- -0.499 0.634 -1.149 -1.269 ----- RESID 543 (T): -1.173 -0.256 0.484 1.420 0.941 -0.631 RESID 544 (N): 0.537 0.354 1.527 0.524 -1.170 0.321 RESID 545 (E): -0.184 -0.299 1.673 1.786 0.031 0.549 RESID 546 (A): 1.216 -0.323 1.551 0.944 0.396 0.244 RESID 547 (F): -0.987 0.139 2.806 3.037 0.936 0.230 RESID 548 (R): 1.509 ----- -0.751 2.391 0.235 0.650 RESID 549 (A): -2.386 0.012 1.164 -0.414 -0.349 -0.128 RESID 550 (L): -1.200 -0.238 ----- 1.571 -2.110 -0.368 RESID 551 (P): ----- 0.146 ----- -0.809 0.053 ----- RESID 552 (P): ----- 0.225 ----- 0.300 0.262 ----- RESID 553 (R): ----- ----- 0.185 -0.177 0.340 ----- RESID 554 (E): 0.471 0.375 ----- -1.536 0.449 -0.559 RESID 555 (W): 0.047 0.157 -1.585 -1.581 0.878 0.402 RESID 556 (S): -4.540 0.057 0.695 0.364 ----- -0.546 RESID 557 (R): 2.891 ----- ----- 0.347 -0.096 0.092 RESID 558 (L): 0.077 -0.186 -0.989 1.102 0.369 0.760 RESID 559 (L): -1.205 -0.419 0.264 -0.122 -0.066 -0.558 RESID 560 (G): -1.569 ----- -0.288 0.206 ----- -0.296 RESID 561 (D): 2.314 0.068 -1.586 -0.864 -1.824 -0.014 RESID 562 (A): -4.469 -0.010 1.131 0.768 0.157 -0.297 RESID 563 (K): -1.236 0.134 0.513 0.100 0.275 -0.359 RESID 564 (E): 1.452 0.104 0.822 0.167 0.030 -0.407 RESID 565 (L): -0.177 0.260 0.675 0.261 -0.822 0.695 RESID 566 (A): -1.181 0.045 -0.614 0.780 0.114 -0.083 RESID 567 (N): -1.204 0.039 ----- 1.369 0.366 -0.359 RESID 568 (I): 0.064 0.220 2.108 0.416 0.160 0.763 RESID 569 (L): 0.065 0.641 0.694 0.816 0.191 0.344 RESID 570 (K): -2.315 -0.089 -0.893 2.219 0.095 1.250 RESID 571 (Y): 1.244 0.126 -4.031 -0.692 0.045 -0.335 RESID 572 (H): -7.053 -0.171 -1.609 1.582 -1.592 0.021 RESID 573 (I): -2.241 0.492 0.342 -0.970 1.804 -0.066 RESID 574 (G): -1.603 ----- -1.283 0.008 ----- 1.149 RESID 575 (D): -0.299 0.313 -0.694 -3.034 -0.651 -0.436 RESID 576 (E): 0.287 -0.126 ----- -0.012 1.381 -0.518 RESID 577 (I): -0.202 -0.822 -0.633 0.792 0.578 -0.012 RESID 578 (L): 0.938 0.104 -1.086 0.746 2.174 -1.027 RESID 579 (V): -1.211 0.323 1.543 -0.973 0.826 -0.037 RESID 580 (S): 4.768 -0.428 1.452 1.136 -0.899 1.518 RESID 581 (G): 1.553 ----- -0.507 0.230 ----- 0.002 RESID 582 (G): -0.421 ----- -0.344 0.134 ----- 0.355 RESID 583 (I): -2.350 -0.081 0.015 0.825 3.044 -0.155 RESID 584 (G): -2.158 ----- -1.119 0.859 ----- 0.229 RESID 585 (A): 2.494 0.031 0.144 -0.390 0.439 0.017 RESID 586 (L): 0.472 -0.197 0.533 1.049 -2.068 0.196 RESID 587 (V): 1.006 -0.209 0.580 1.373 0.222 0.239 RESID 588 (R): -2.444 -0.285 -0.306 0.343 ----- 0.227 RESID 589 (L): 2.362 -0.056 -0.369 0.008 0.707 0.221 RESID 590 (K): 2.469 -0.376 -1.781 1.332 -0.706 0.574 RESID 591 (S): 1.494 0.468 2.212 1.407 1.591 -0.929 RESID 592 (L): 1.688 0.032 -0.767 0.364 -0.742 0.930 RESID 593 (Q): 0.149 0.120 -1.364 -1.107 -1.587 -0.354 RESID 594 (G): 3.190 ----- 0.658 0.627 ----- -0.235 RESID 595 (D): -0.134 -0.290 2.935 1.830 -2.229 0.609 RESID 596 (K): 1.054 0.073 0.660 1.284 -1.256 0.601 RESID 597 (L): -0.653 -0.190 -0.289 -0.751 3.125 0.136 RESID 598 (E): -4.678 0.300 -0.199 0.016 0.647 -0.023 RESID 599 (V): 1.830 0.327 -1.043 -0.042 -0.682 0.555 RESID 600 (S): -0.969 0.011 -0.407 0.145 0.798 0.184 RESID 601 (L): -0.219 0.052 1.154 -0.023 0.430 -0.319 RESID 602 (K): 1.436 -0.214 ----- 0.663 0.613 -0.693 RESID 603 (N): ----- -0.039 -0.726 1.049 -0.913 ----- RESID 604 (N): -3.178 -0.195 0.140 0.681 -0.138 0.180 RESID 605 (V): 0.759 0.025 0.763 1.430 2.270 0.085 RESID 606 (V): 4.210 -0.170 -1.529 -0.268 -0.294 0.676 RESID 607 (S): -0.402 0.020 -0.911 -0.372 1.824 -0.013 RESID 608 (V): -3.398 0.016 -0.973 -1.637 -0.094 0.362 RESID 609 (N): 1.449 -0.109 0.805 -0.692 -0.566 0.981 RESID 610 (K): -1.044 -0.282 -0.033 0.942 0.901 0.003 RESID 611 (E): 6.068 -0.010 ----- -0.407 -0.703 0.659 RESID 612 (P): ----- -0.317 0.928 0.716 -0.074 ----- RESID 613 (V): 1.129 0.346 0.521 -0.095 -0.232 0.609 RESID 614 (A): 2.066 -0.114 1.293 0.671 -0.474 -0.028 RESID 615 (E): -3.406 -0.036 ----- 0.587 -0.314 -1.281 RESID 616 (P): ----- 0.905 0.399 -1.321 1.056 ----- RESID 617 (D): -3.266 -0.299 -1.435 -0.468 -2.632 1.845 RESID 618 (I): 0.774 0.002 0.605 2.228 -0.530 0.951 RESID 619 (M): -1.811 0.090 -0.340 -0.411 -1.446 0.132 RESID 620 (A): -2.066 0.096 -1.302 -0.257 1.721 0.070 RESID 621 (T): -2.981 0.012 1.698 -0.162 -0.442 0.336 RESID 622 (N): 0.705 -0.008 -1.318 -0.862 -1.760 -0.031 RESID 623 (G): -4.801 ----- -2.141 1.312 ----- -0.853 RESID 624 (V): 1.975 0.537 -3.024 -1.635 -0.093 -0.128 RESID 625 (V): 5.849 -0.195 -1.598 -0.087 -0.855 0.441 RESID 626 (H): -1.855 0.543 0.848 -0.767 3.379 0.165 RESID 627 (V): -3.228 0.182 0.699 0.518 1.419 -0.026 RESID 628 (I): -1.018 0.316 -0.773 0.743 1.713 -0.246 RESID 629 (T): -5.549 0.246 -1.384 -0.086 -0.573 0.795 RESID 630 (N): -1.274 -0.250 -1.207 0.564 1.194 -0.329 RESID 631 (V): -4.422 -0.286 2.080 1.237 -0.486 -0.404 RESID 632 (L): 3.807 -0.415 ----- 1.646 ----- 2.835 RESID 633 (Q): -0.327 -0.229 ----- 0.200 0.217 -0.222 DATA CS_STAT_INFO N RMS: 2.514 ppm Count: 123 Average Difference: 0.403 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 138 Average Difference: 0.005 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.202 ppm Count: 118 Average Difference: 0.024 +/- 1.207 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 132 Average Difference: -0.277 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 118 Average Difference: -0.151 +/- 1.183 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 123 Average Difference: -0.110 +/- 0.601 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.861 175.861 175.742 0.119 RESID 502 (M): CA 55.905 55.905 56.358 -0.453 RESID 502 (M): CB 34.158 34.158 33.257 0.901 RESID 503 (G): N 111.094 111.094 104.796 6.298 RESID 503 (G): C 173.998 173.998 172.822 1.176 RESID 503 (G): CA 44.482 44.482 44.457 0.025 RESID 503 (G): H 8.376 8.376 7.702 0.674 RESID 504 (T): N 111.539 111.539 112.319 -0.780 RESID 504 (T): HA 4.440 4.440 4.469 -0.029 RESID 504 (T): C 176.360 176.360 176.371 -0.011 RESID 504 (T): CA 61.986 61.986 60.411 1.575 RESID 504 (T): CB 73.034 73.034 70.751 2.283 RESID 504 (T): H 9.233 9.233 7.939 1.294 RESID 505 (V): N 118.212 118.212 120.176 -1.964 RESID 505 (V): HA 3.250 3.250 3.616 -0.366 RESID 505 (V): C 177.264 177.264 177.928 -0.664 RESID 505 (V): CA 67.200 67.200 66.777 0.423 RESID 505 (V): CB 31.657 31.657 31.060 0.597 RESID 505 (V): H 9.918 9.918 9.010 0.908 RESID 506 (M): N 114.107 114.107 117.160 -3.053 RESID 506 (M): HA 4.361 4.361 4.107 0.254 RESID 506 (M): C 178.097 178.097 178.347 -0.250 RESID 506 (M): CA 56.075 56.075 57.621 -1.546 RESID 506 (M): CB 30.910 30.910 31.755 -0.845 RESID 506 (M): H 6.975 6.975 7.922 -0.947 RESID 507 (D): N 120.374 120.374 120.235 0.139 RESID 507 (D): HA 4.255 4.255 4.443 -0.188 RESID 507 (D): C 179.824 179.824 178.670 1.154 RESID 507 (D): CA 58.088 58.088 57.465 0.623 RESID 507 (D): CB 40.526 40.526 40.970 -0.444 RESID 507 (D): H 7.430 7.430 7.689 -0.259 RESID 508 (V): N 121.326 121.326 119.669 1.657 RESID 508 (V): HA 3.567 3.567 3.596 -0.029 RESID 508 (V): C 179.115 179.115 177.630 1.485 RESID 508 (V): CA 66.131 66.131 66.519 -0.388 RESID 508 (V): CB 31.666 31.666 31.875 -0.209 RESID 508 (V): H 8.174 8.174 8.097 0.077 RESID 509 (L): N 117.258 117.258 115.520 1.738 RESID 509 (L): HA 4.039 4.039 4.410 -0.371 RESID 509 (L): C 179.091 179.091 178.009 1.082 RESID 509 (L): CA 57.372 57.372 56.657 0.715 RESID 509 (L): CB 41.839 41.839 41.304 0.535 RESID 509 (L): H 7.896 7.896 7.587 0.309 RESID 510 (K): N 114.824 114.824 117.169 -2.345 RESID 510 (K): HA 3.959 3.959 4.264 -0.305 RESID 510 (K): C 178.021 178.021 178.205 -0.184 RESID 510 (K): CA 59.047 59.047 58.117 0.930 RESID 510 (K): CB 32.771 32.771 32.698 0.073 RESID 510 (K): H 8.377 8.377 7.551 0.826 RESID 511 (G): N 104.574 104.574 106.640 -2.066 RESID 511 (G): C 172.564 172.564 173.782 -1.218 RESID 511 (G): CA 45.442 45.442 44.859 0.583 RESID 511 (G): H 7.590 7.590 7.675 -0.085 RESID 512 (D): N 120.194 120.194 119.514 0.680 RESID 512 (D): HA 4.992 4.992 4.736 0.256 RESID 512 (D): CA 52.469 52.469 52.769 -0.300 RESID 512 (D): CB 43.985 43.985 43.490 0.495 RESID 512 (D): H 7.074 7.074 7.489 -0.415 RESID 513 (N): HA 4.447 4.447 4.623 -0.176 RESID 513 (N): C 176.709 176.709 177.080 -0.371 RESID 513 (N): CA 55.819 55.819 54.937 0.882 RESID 513 (N): CB 38.100 38.100 38.580 -0.480 RESID 514 (R): N 118.980 118.980 119.328 -0.348 RESID 514 (R): HA 4.139 4.139 4.059 0.080 RESID 514 (R): C 176.109 176.109 176.047 0.062 RESID 514 (R): CA 58.061 58.061 58.564 -0.503 RESID 514 (R): CB 30.691 30.691 29.973 0.718 RESID 514 (R): H 8.573 8.573 8.638 -0.065 RESID 515 (F): N 113.150 113.150 115.093 -1.943 RESID 515 (F): HA 5.793 5.793 5.096 0.697 RESID 515 (F): C 176.420 176.420 176.106 0.314 RESID 515 (F): CA 55.966 55.966 54.943 1.023 RESID 515 (F): CB 38.644 38.644 38.234 0.410 RESID 515 (F): H 7.592 7.592 7.285 0.307 RESID 516 (S): N 116.649 116.649 118.382 -1.733 RESID 516 (S): HA 4.062 4.062 4.245 -0.183 RESID 516 (S): C 178.631 178.631 176.481 2.150 RESID 516 (S): CA 62.695 62.695 61.966 0.729 RESID 516 (S): CB 62.147 62.147 63.475 -1.328 RESID 516 (S): H 7.527 7.527 7.661 -0.134 RESID 517 (M): N 124.591 124.591 119.924 4.667 RESID 517 (M): HA 4.122 4.122 4.339 -0.217 RESID 517 (M): C 177.503 177.503 177.711 -0.208 RESID 517 (M): CA 59.707 59.707 57.128 2.579 RESID 517 (M): CB 32.304 32.304 32.000 0.304 RESID 517 (M): H 9.271 9.271 8.002 1.269 RESID 518 (L): N 123.039 123.039 120.152 2.887 RESID 518 (L): HA 3.893 3.893 4.122 -0.229 RESID 518 (L): C 178.414 178.414 178.151 0.263 RESID 518 (L): CA 58.118 58.118 58.216 -0.098 RESID 518 (L): CB 41.221 41.221 41.797 -0.576 RESID 518 (L): H 8.587 8.587 8.102 0.485 RESID 519 (V): N 118.518 118.518 119.122 -0.604 RESID 519 (V): HA 3.322 3.322 3.493 -0.171 RESID 519 (V): C 178.032 178.032 177.820 0.212 RESID 519 (V): CA 67.874 67.874 67.290 0.584 RESID 519 (V): CB 31.600 31.600 30.817 0.783 RESID 519 (V): H 9.070 9.070 7.954 1.116 RESID 520 (A): N 122.534 122.534 120.616 1.918 RESID 520 (A): HA 4.165 4.165 3.988 0.177 RESID 520 (A): C 180.604 180.604 179.340 1.264 RESID 520 (A): CA 55.125 55.125 54.972 0.153 RESID 520 (A): CB 17.702 17.702 17.896 -0.194 RESID 520 (A): H 7.594 7.594 7.447 0.147 RESID 521 (A): N 123.185 123.185 122.405 0.780 RESID 521 (A): HA 3.945 3.945 3.873 0.072 RESID 521 (A): C 178.468 178.468 179.538 -1.070 RESID 521 (A): CA 54.905 54.905 54.552 0.353 RESID 521 (A): CB 17.956 17.956 18.340 -0.384 RESID 521 (A): H 8.549 8.549 7.865 0.684 RESID 522 (I): N 120.269 120.269 118.409 1.860 RESID 522 (I): HA 3.275 3.275 3.452 -0.177 RESID 522 (I): C 178.024 178.024 177.927 0.097 RESID 522 (I): CA 66.015 66.015 65.174 0.841 RESID 522 (I): CB 38.407 38.407 37.580 0.827 RESID 522 (I): H 8.963 8.963 8.396 0.567 RESID 523 (Q): N 118.677 118.677 119.793 -1.116 RESID 523 (Q): HA 4.169 4.169 4.038 0.131 RESID 523 (Q): C 180.200 180.200 178.298 1.902 RESID 523 (Q): CA 58.567 58.567 58.474 0.093 RESID 523 (Q): CB 27.611 27.611 28.198 -0.587 RESID 523 (Q): H 7.976 7.976 8.170 -0.194 RESID 524 (S): N 117.810 117.810 114.316 3.494 RESID 524 (S): C 175.679 175.679 175.146 0.533 RESID 524 (S): CA 62.046 62.046 60.664 1.381 RESID 524 (S): CB 63.015 63.015 63.058 -0.043 RESID 524 (S): H 8.311 8.311 7.783 0.528 RESID 525 (A): N 119.017 119.017 120.454 -1.437 RESID 525 (A): HA 4.307 4.307 4.366 -0.059 RESID 525 (A): C 176.838 176.838 178.545 -1.707 RESID 525 (A): CA 52.205 52.205 52.394 -0.189 RESID 525 (A): CB 19.912 19.912 19.123 0.789 RESID 525 (A): H 8.322 8.322 6.964 1.358 RESID 526 (G): N 105.650 105.650 106.368 -0.718 RESID 526 (G): C 176.606 176.606 175.499 1.107 RESID 526 (G): CA 46.361 46.361 46.083 0.278 RESID 526 (G): H 7.749 7.749 8.253 -0.504 RESID 527 (L): N 118.441 118.441 116.851 1.590 RESID 527 (L): HA 4.452 4.452 4.542 -0.090 RESID 527 (L): C 175.786 175.786 177.338 -1.552 RESID 527 (L): CA 54.774 54.774 54.096 0.678 RESID 527 (L): CB 45.162 45.162 39.664 5.497 RESID 527 (L): H 8.100 8.100 7.411 0.689 RESID 528 (T): N 117.975 117.975 117.277 0.698 RESID 528 (T): HA 3.539 3.539 3.826 -0.287 RESID 528 (T): C 175.468 175.468 176.214 -0.746 RESID 528 (T): CA 66.819 66.819 67.607 -0.788 RESID 528 (T): CB 68.696 68.696 68.309 0.387 RESID 528 (T): H 7.584 7.584 8.075 -0.491 RESID 529 (E): N 117.727 117.727 119.648 -1.921 RESID 529 (E): HA 3.986 3.986 3.977 0.009 RESID 529 (E): C 179.348 179.348 178.586 0.762 RESID 529 (E): CA 59.738 59.738 59.113 0.625 RESID 529 (E): CB 28.596 28.596 29.170 -0.574 RESID 529 (E): H 8.304 8.304 8.194 0.110 RESID 530 (T): N 116.063 116.063 115.157 0.906 RESID 530 (T): HA 3.758 3.758 4.031 -0.273 RESID 530 (T): C 175.858 175.858 175.651 0.207 RESID 530 (T): CA 67.207 67.207 66.218 0.989 RESID 530 (T): CB 69.145 69.145 68.774 0.371 RESID 530 (T): H 7.698 7.698 7.510 0.188 RESID 531 (L): N 116.755 116.755 118.472 -1.717 RESID 531 (L): HA 3.921 3.921 4.210 -0.289 RESID 531 (L): C 176.163 176.163 178.148 -1.985 RESID 531 (L): CA 55.681 55.681 55.218 0.463 RESID 531 (L): CB 41.417 41.417 41.200 0.217 RESID 531 (L): H 7.108 7.108 7.484 -0.376 RESID 532 (N): N 118.731 118.731 118.647 0.084 RESID 532 (N): HA 4.973 4.973 4.637 0.336 RESID 532 (N): C 174.820 174.820 175.554 -0.734 RESID 532 (N): CA 52.139 52.139 54.886 -2.747 RESID 532 (N): CB 40.952 40.952 39.328 1.624 RESID 532 (N): H 7.751 7.751 7.789 -0.038 RESID 533 (R): N 119.562 119.562 119.797 -0.235 RESID 533 (R): HA 4.531 4.531 4.495 0.036 RESID 533 (R): C 175.355 175.355 174.812 0.543 RESID 533 (R): CA 55.591 55.591 54.989 0.602 RESID 533 (R): CB 32.007 32.007 32.205 -0.198 RESID 533 (R): H 7.296 7.296 7.339 -0.043 RESID 534 (E): N 120.049 120.049 120.238 -0.189 RESID 534 (E): HA 4.238 4.238 4.224 0.014 RESID 534 (E): C 176.281 176.281 176.120 0.161 RESID 534 (E): CA 57.698 57.698 57.818 -0.119 RESID 534 (E): CB 29.807 29.807 29.668 0.139 RESID 534 (E): H 8.508 8.508 8.564 -0.056 RESID 535 (G): N 110.987 110.987 110.954 0.033 RESID 535 (G): C 170.566 170.566 171.967 -1.401 RESID 535 (G): CA 44.853 44.853 44.398 0.455 RESID 535 (G): H 7.949 7.949 8.390 -0.441 RESID 536 (V): N 114.744 114.744 116.186 -1.442 RESID 536 (V): HA 4.126 4.126 4.749 -0.623 RESID 536 (V): C 173.026 173.026 174.320 -1.294 RESID 536 (V): CA 59.318 59.318 59.752 -0.434 RESID 536 (V): CB 33.633 33.633 33.198 0.435 RESID 536 (V): H 7.189 7.189 7.848 -0.659 RESID 537 (Y): N 117.326 117.326 124.173 -6.847 RESID 537 (Y): HA 5.187 5.187 5.027 0.160 RESID 537 (Y): C 176.236 176.236 175.097 1.139 RESID 537 (Y): CA 56.755 56.755 56.779 -0.024 RESID 537 (Y): CB 42.471 42.471 42.982 -0.511 RESID 537 (Y): H 7.491 7.491 8.250 -0.759 RESID 538 (T): N 117.089 117.089 119.922 -2.833 RESID 538 (T): HA 4.789 4.789 4.830 -0.041 RESID 538 (T): C 173.433 173.433 173.566 -0.133 RESID 538 (T): CA 62.170 62.170 62.033 0.137 RESID 538 (T): CB 70.774 70.774 69.674 1.100 RESID 538 (T): H 7.902 7.902 8.452 -0.550 RESID 539 (V): N 126.906 126.906 128.078 -1.172 RESID 539 (V): HA 4.523 4.523 4.848 -0.325 RESID 539 (V): C 173.960 173.960 174.693 -0.733 RESID 539 (V): CA 61.184 61.184 60.771 0.413 RESID 539 (V): CB 33.968 33.968 33.213 0.755 RESID 539 (V): H 9.183 9.183 9.043 0.140 RESID 540 (F): N 128.634 128.634 127.948 0.686 RESID 540 (F): HA 5.332 5.332 4.795 0.537 RESID 540 (F): C 173.378 173.378 175.107 -1.729 RESID 540 (F): CA 57.718 57.718 57.418 0.300 RESID 540 (F): CB 38.255 38.255 39.078 -0.823 RESID 540 (F): H 9.084 9.084 8.914 0.170 RESID 541 (A): N 125.989 125.989 129.487 -3.498 RESID 541 (A): HA 4.499 4.499 4.822 -0.323 RESID 541 (A): CA 49.035 49.035 48.731 0.304 RESID 541 (A): CB 22.804 22.804 19.591 3.213 RESID 541 (A): H 8.572 8.572 8.924 -0.352 RESID 542 (P): HA 5.030 5.030 5.293 -0.263 RESID 542 (P): C 177.796 177.796 177.385 0.411 RESID 542 (P): CA 60.823 60.823 62.067 -1.244 RESID 542 (P): CB 31.462 31.462 32.653 -1.191 RESID 543 (T): N 111.786 111.786 113.740 -1.954 RESID 543 (T): HA 4.423 4.423 4.766 -0.343 RESID 543 (T): C 176.323 176.323 176.126 0.197 RESID 543 (T): CA 60.816 60.816 59.980 0.836 RESID 543 (T): CB 71.498 71.498 70.339 1.159 RESID 543 (T): H 7.739 7.739 8.295 -0.556 RESID 544 (N): N 118.432 118.432 118.468 -0.036 RESID 544 (N): HA 4.621 4.621 4.658 -0.037 RESID 544 (N): C 177.738 177.738 176.002 1.736 RESID 544 (N): CA 56.092 56.092 55.922 0.170 RESID 544 (N): CB 37.329 37.329 38.887 -1.558 RESID 544 (N): H 8.679 8.679 8.331 0.348 RESID 545 (E): N 117.774 117.774 117.560 0.214 RESID 545 (E): HA 3.800 3.800 4.193 -0.393 RESID 545 (E): C 178.277 178.277 177.724 0.553 RESID 545 (E): CA 60.129 60.129 58.799 1.330 RESID 545 (E): CB 29.254 29.254 29.060 0.194 RESID 545 (E): H 8.213 8.213 8.334 -0.121 RESID 546 (A): N 121.430 121.430 122.182 -0.752 RESID 546 (A): HA 3.965 3.965 4.346 -0.381 RESID 546 (A): C 180.270 180.270 179.256 1.014 RESID 546 (A): CA 54.894 54.894 54.150 0.744 RESID 546 (A): CB 19.469 19.469 18.312 1.157 RESID 546 (A): H 7.344 7.344 7.273 0.071 RESID 547 (F): N 115.617 115.617 116.303 -0.686 RESID 547 (F): HA 3.923 3.923 4.420 -0.497 RESID 547 (F): C 178.849 178.849 176.589 2.260 RESID 547 (F): CA 61.460 61.460 59.583 1.877 RESID 547 (F): CB 38.400 38.400 38.219 0.181 RESID 547 (F): H 7.128 7.128 7.205 -0.077 RESID 548 (R): N 118.721 118.721 116.543 2.178 RESID 548 (R): C 175.961 175.961 176.403 -0.442 RESID 548 (R): CA 58.359 58.359 55.289 3.070 RESID 548 (R): CB 30.082 30.082 30.193 -0.111 RESID 548 (R): H 8.233 8.233 7.578 0.655 RESID 549 (A): N 118.911 118.911 121.183 -2.272 RESID 549 (A): HA 4.309 4.309 4.371 -0.062 RESID 549 (A): C 178.758 178.758 177.378 1.380 RESID 549 (A): CA 52.405 52.405 52.531 -0.126 RESID 549 (A): CB 18.856 18.856 20.127 -1.271 RESID 549 (A): H 7.166 7.166 7.601 -0.435 RESID 550 (L): N 119.543 119.543 121.026 -1.483 RESID 550 (L): HA 4.541 4.541 4.729 -0.188 RESID 550 (L): CA 53.504 53.504 51.926 1.578 RESID 550 (L): CB 41.195 41.195 42.939 -1.744 RESID 550 (L): H 7.130 7.130 7.344 -0.214 RESID 551 (P): HA 4.780 4.780 4.765 0.015 RESID 551 (P): CA 61.356 61.356 61.372 -0.016 RESID 551 (P): CB 31.589 31.589 31.639 -0.050 RESID 552 (P): HA 4.415 4.415 4.331 0.084 RESID 552 (P): CA 65.934 65.934 65.148 0.786 RESID 552 (P): CB 32.117 32.117 31.919 0.198 RESID 553 (R): C 178.861 178.861 178.199 0.662 RESID 553 (R): CA 59.040 59.040 59.061 -0.021 RESID 553 (R): CB 29.650 29.650 29.766 -0.116 RESID 554 (E): N 120.619 120.619 118.169 2.450 RESID 554 (E): HA 4.569 4.569 4.330 0.239 RESID 554 (E): CA 57.913 57.913 58.148 -0.235 RESID 554 (E): CB 29.799 29.799 29.549 0.251 RESID 554 (E): H 7.713 7.713 7.836 -0.123 RESID 555 (W): N 120.789 120.789 122.331 -1.542 RESID 555 (W): HA 4.790 4.790 4.462 0.328 RESID 555 (W): C 176.837 176.837 178.569 -1.732 RESID 555 (W): CA 59.458 59.458 61.620 -2.162 RESID 555 (W): CB 30.606 30.606 29.365 1.241 RESID 555 (W): H 8.151 8.151 8.129 0.022 RESID 556 (S): N 110.579 110.579 113.743 -3.164 RESID 556 (S): HA 4.169 4.169 4.152 0.017 RESID 556 (S): C 177.169 177.169 176.691 0.478 RESID 556 (S): CA 61.964 61.964 61.473 0.491 RESID 556 (S): H 8.263 8.263 8.652 -0.389 RESID 557 (R): N 122.546 122.546 119.446 3.100 RESID 557 (R): CA 59.314 59.314 58.448 0.866 RESID 557 (R): CB 30.188 30.188 30.241 -0.053 RESID 557 (R): H 7.594 7.594 7.611 -0.017 RESID 558 (L): N 120.695 120.695 121.753 -1.058 RESID 558 (L): HA 3.902 3.902 3.984 -0.082 RESID 558 (L): C 178.293 178.293 179.014 -0.721 RESID 558 (L): CA 57.989 57.989 57.486 0.503 RESID 558 (L): CB 41.974 41.974 41.674 0.300 RESID 558 (L): H 8.143 8.143 7.554 0.589 RESID 559 (L): N 115.713 115.713 113.539 2.174 RESID 559 (L): HA 3.643 3.643 4.018 -0.375 RESID 559 (L): C 178.818 178.818 177.703 1.115 RESID 559 (L): CA 56.773 56.773 55.494 1.279 RESID 559 (L): CB 41.434 41.434 40.706 0.728 RESID 559 (L): H 7.725 7.725 7.911 -0.186 RESID 560 (G): N 103.312 103.312 106.276 -2.964 RESID 560 (G): C 173.364 173.364 173.941 -0.577 RESID 560 (G): CA 45.029 45.029 44.593 0.436 RESID 560 (G): H 7.311 7.311 7.283 0.028 RESID 561 (D): N 122.455 122.455 121.797 0.658 RESID 561 (D): HA 4.847 4.847 4.811 0.036 RESID 561 (D): C 173.909 173.909 175.844 -1.935 RESID 561 (D): CA 52.302 52.302 53.042 -0.740 RESID 561 (D): CB 41.362 41.362 43.136 -1.774 RESID 561 (D): H 7.532 7.532 8.345 -0.813 RESID 562 (A): N 125.643 125.643 129.048 -3.405 RESID 562 (A): HA 4.019 4.019 4.074 -0.055 RESID 562 (A): C 180.109 180.109 178.794 1.315 RESID 562 (A): CA 55.660 55.660 54.888 0.772 RESID 562 (A): CB 18.980 18.980 19.364 -0.384 RESID 562 (A): H 8.372 8.372 8.792 -0.420 RESID 563 (K): N 117.354 117.354 117.974 -0.620 RESID 563 (K): HA 4.116 4.116 4.112 0.004 RESID 563 (K): C 179.293 179.293 178.326 0.967 RESID 563 (K): CA 59.459 59.459 58.903 0.556 RESID 563 (K): CB 32.165 32.165 31.802 0.363 RESID 563 (K): H 8.111 8.111 7.972 0.139 RESID 564 (E): N 120.953 120.953 120.996 -0.043 RESID 564 (E): HA 4.207 4.207 4.069 0.138 RESID 564 (E): C 179.679 179.679 178.879 0.800 RESID 564 (E): CA 58.683 58.683 59.103 -0.420 RESID 564 (E): CB 29.403 29.403 29.573 -0.170 RESID 564 (E): H 7.725 7.725 8.330 -0.605 RESID 565 (L): N 120.534 120.534 120.606 -0.072 RESID 565 (L): HA 4.117 4.117 4.020 0.097 RESID 565 (L): C 178.692 178.692 178.132 0.560 RESID 565 (L): CA 57.883 57.883 57.326 0.557 RESID 565 (L): CB 40.916 40.916 41.491 -0.575 RESID 565 (L): H 8.668 8.668 7.726 0.942 RESID 566 (A): N 119.170 119.170 121.258 -2.088 RESID 566 (A): HA 3.904 3.904 3.816 0.088 RESID 566 (A): C 179.042 179.042 179.381 -0.339 RESID 566 (A): CA 55.916 55.916 55.378 0.538 RESID 566 (A): CB 17.972 17.972 17.850 0.122 RESID 566 (A): H 8.474 8.474 8.554 -0.080 RESID 567 (N): N 115.725 115.725 116.997 -1.272 RESID 567 (N): HA 4.479 4.479 4.457 0.022 RESID 567 (N): CA 57.014 57.014 56.292 0.722 RESID 567 (N): CB 38.597 38.597 38.490 0.107 RESID 567 (N): H 7.555 7.555 8.161 -0.606 RESID 568 (I): N 118.231 118.231 118.053 0.178 RESID 568 (I): HA 4.125 4.125 3.858 0.267 RESID 568 (I): C 179.766 179.766 178.335 1.431 RESID 568 (I): CA 64.168 64.168 64.509 -0.341 RESID 568 (I): CB 38.547 38.547 38.207 0.340 RESID 568 (I): H 7.832 7.832 7.380 0.452 RESID 569 (L): N 120.962 120.962 120.274 0.688 RESID 569 (L): HA 4.114 4.114 3.910 0.204 RESID 569 (L): C 179.633 179.633 178.421 1.212 RESID 569 (L): CA 58.463 58.463 57.295 1.168 RESID 569 (L): CB 42.056 42.056 41.506 0.550 RESID 569 (L): H 8.705 8.705 8.079 0.626 RESID 570 (K): N 116.318 116.318 117.019 -0.701 RESID 570 (K): HA 3.933 3.933 4.119 -0.186 RESID 570 (K): C 177.691 177.691 178.986 -1.295 RESID 570 (K): CA 60.750 60.750 58.736 2.014 RESID 570 (K): CB 32.439 32.439 32.535 -0.096 RESID 570 (K): H 8.889 8.889 8.286 0.603 RESID 571 (Y): N 119.628 119.628 120.157 -0.529 RESID 571 (Y): HA 4.596 4.596 4.547 0.049 RESID 571 (Y): C 171.958 171.958 176.625 -4.667 RESID 571 (Y): CA 59.022 59.022 59.573 -0.551 RESID 571 (Y): CB 38.970 38.970 38.481 0.489 RESID 571 (Y): H 7.557 7.557 8.102 -0.545 RESID 572 (H): N 108.692 108.692 116.493 -7.801 RESID 572 (H): HA 4.206 4.206 4.408 -0.202 RESID 572 (H): C 173.668 173.668 174.108 -0.440 RESID 572 (H): CA 58.880 58.880 58.881 -0.001 RESID 572 (H): CB 28.164 28.164 29.606 -1.442 RESID 572 (H): H 7.583 7.583 7.776 -0.193 RESID 573 (I): N 117.585 117.585 117.550 0.035 RESID 573 (I): HA 5.236 5.236 4.844 0.392 RESID 573 (I): C 175.634 175.634 175.369 0.265 RESID 573 (I): CA 59.501 59.501 60.163 -0.662 RESID 573 (I): CB 40.955 40.955 41.093 -0.138 RESID 573 (I): H 7.283 7.283 7.168 0.115 RESID 574 (G): N 111.783 111.783 111.231 0.552 RESID 574 (G): C 173.914 173.914 174.419 -0.505 RESID 574 (G): CA 43.960 43.960 43.512 0.448 RESID 574 (G): H 10.218 10.218 8.808 1.410 RESID 575 (D): N 120.537 120.537 118.037 2.500 RESID 575 (D): HA 4.759 4.759 4.503 0.256 RESID 575 (D): C 174.756 174.756 175.471 -0.715 RESID 575 (D): CA 53.707 53.707 55.467 -1.760 RESID 575 (D): CB 41.029 41.029 41.538 -0.509 RESID 575 (D): H 8.361 8.361 8.114 0.247 RESID 576 (E): N 114.270 114.270 115.965 -1.695 RESID 576 (E): HA 4.472 4.472 4.536 -0.064 RESID 576 (E): CA 54.500 54.500 53.688 0.812 RESID 576 (E): CB 33.422 33.422 32.336 1.087 RESID 576 (E): H 7.266 7.266 7.664 -0.398 RESID 577 (I): N 120.961 120.961 120.762 0.199 RESID 577 (I): HA 3.570 3.570 4.654 -1.084 RESID 577 (I): C 174.815 174.815 175.591 -0.776 RESID 577 (I): CA 62.347 62.347 61.057 1.290 RESID 577 (I): CB 38.390 38.390 38.313 0.077 RESID 577 (I): H 8.514 8.514 8.535 -0.021 RESID 578 (L): N 132.660 132.660 131.215 1.445 RESID 578 (L): HA 4.779 4.779 4.751 0.028 RESID 578 (L): C 174.161 174.161 175.365 -1.204 RESID 578 (L): CA 53.881 53.881 53.731 0.150 RESID 578 (L): CB 44.088 44.088 43.155 0.933 RESID 578 (L): H 7.973 7.973 8.860 -0.887 RESID 579 (V): N 118.506 118.506 119.933 -1.427 RESID 579 (V): HA 4.767 4.767 4.581 0.186 RESID 579 (V): C 178.415 178.415 176.927 1.488 RESID 579 (V): CA 59.505 59.505 60.686 -1.181 RESID 579 (V): CB 33.491 33.491 33.622 -0.131 RESID 579 (V): H 7.968 7.968 7.737 0.231 RESID 580 (S): N 121.910 121.910 116.387 5.523 RESID 580 (S): HA 3.828 3.828 4.270 -0.442 RESID 580 (S): C 177.014 177.014 175.865 1.149 RESID 580 (S): CA 62.856 62.856 61.892 0.964 RESID 580 (S): CB 62.118 62.118 63.006 -0.888 RESID 580 (S): H 11.091 11.091 9.630 1.461 RESID 581 (G): N 107.507 107.507 105.842 1.665 RESID 581 (G): C 174.753 174.753 175.155 -0.402 RESID 581 (G): CA 45.933 45.933 45.752 0.181 RESID 581 (G): H 8.283 8.283 8.289 -0.006 RESID 582 (G): N 107.844 107.844 108.539 -0.695 RESID 582 (G): C 174.383 174.383 174.891 -0.508 RESID 582 (G): CA 44.437 44.437 44.389 0.048 RESID 582 (G): H 8.244 8.244 7.758 0.486 RESID 583 (I): N 120.981 120.981 123.416 -2.435 RESID 583 (I): HA 3.820 3.820 3.789 0.031 RESID 583 (I): C 175.634 175.634 175.209 0.425 RESID 583 (I): CA 62.879 62.879 62.949 -0.070 RESID 583 (I): CB 39.028 39.028 36.538 2.490 RESID 583 (I): H 7.307 7.307 8.043 -0.736 RESID 584 (G): N 112.078 112.078 113.912 -1.834 RESID 584 (G): C 173.113 173.113 173.253 -0.140 RESID 584 (G): CA 45.639 45.639 45.608 0.031 RESID 584 (G): H 7.953 7.953 7.909 0.044 RESID 585 (A): N 125.109 125.109 122.606 2.503 RESID 585 (A): HA 4.312 4.312 4.520 -0.208 RESID 585 (A): C 177.336 177.336 175.811 1.525 RESID 585 (A): CA 54.080 54.080 52.171 1.909 RESID 585 (A): CB 19.745 19.745 20.357 -0.612 RESID 585 (A): H 8.295 8.295 8.180 0.115 RESID 586 (L): N 118.488 118.488 119.039 -0.551 RESID 586 (L): HA 4.716 4.716 5.320 -0.604 RESID 586 (L): C 175.578 175.578 175.128 0.450 RESID 586 (L): CA 56.100 56.100 54.388 1.712 RESID 586 (L): CB 43.651 43.651 45.348 -1.697 RESID 586 (L): H 7.801 7.801 7.850 -0.049 RESID 587 (V): N 127.976 127.976 125.841 2.135 RESID 587 (V): HA 4.308 4.308 4.471 -0.163 RESID 587 (V): C 174.142 174.142 174.428 -0.286 RESID 587 (V): CA 61.428 61.428 60.641 0.787 RESID 587 (V): CB 35.784 35.784 34.814 0.970 RESID 587 (V): H 9.510 9.510 9.289 0.221 RESID 588 (R): N 125.359 125.359 126.857 -1.498 RESID 588 (R): HA 5.257 5.257 5.139 0.118 RESID 588 (R): C 175.003 175.003 175.434 -0.431 RESID 588 (R): CA 54.807 54.807 54.932 -0.125 RESID 588 (R): H 8.622 8.622 8.634 -0.012 RESID 589 (L): N 127.862 127.862 126.679 1.183 RESID 589 (L): HA 4.572 4.572 4.678 -0.106 RESID 589 (L): C 174.955 174.955 175.629 -0.674 RESID 589 (L): CA 53.115 53.115 53.225 -0.110 RESID 589 (L): CB 46.021 46.021 45.222 0.799 RESID 589 (L): H 8.830 8.830 8.912 -0.082 RESID 590 (K): N 129.215 129.215 125.822 3.393 RESID 590 (K): HA 4.062 4.062 4.657 -0.595 RESID 590 (K): C 174.635 174.635 176.425 -1.790 RESID 590 (K): CA 58.307 58.307 56.855 1.452 RESID 590 (K): CB 32.514 32.514 33.627 -1.113 RESID 590 (K): H 9.429 9.429 8.776 0.653 RESID 591 (S): N 121.512 121.512 118.085 3.427 RESID 591 (S): HA 5.581 5.581 5.100 0.481 RESID 591 (S): C 178.007 178.007 175.492 2.515 RESID 591 (S): CA 58.234 58.234 56.430 1.804 RESID 591 (S): CB 67.287 67.287 66.113 1.174 RESID 591 (S): H 7.995 7.995 8.684 -0.689 RESID 592 (L): N 121.124 121.124 119.926 1.198 RESID 592 (L): HA 4.300 4.300 4.313 -0.013 RESID 592 (L): C 178.518 178.518 178.600 -0.082 RESID 592 (L): CA 57.245 57.245 57.205 0.040 RESID 592 (L): CB 41.313 41.313 41.368 -0.055 RESID 592 (L): H 9.336 9.336 8.224 1.112 RESID 593 (Q): N 118.739 118.739 117.618 1.121 RESID 593 (Q): HA 4.249 4.249 4.172 0.077 RESID 593 (Q): C 176.082 176.082 177.100 -1.018 RESID 593 (Q): CA 56.540 56.540 57.556 -1.016 RESID 593 (Q): CB 27.654 27.654 29.869 -2.215 RESID 593 (Q): H 7.491 7.491 7.867 -0.376 RESID 594 (G): N 109.382 109.382 105.596 3.786 RESID 594 (G): C 174.393 174.393 174.217 0.176 RESID 594 (G): CA 45.457 45.457 44.709 0.748 RESID 594 (G): H 7.631 7.631 7.910 -0.279 RESID 595 (D): N 121.087 121.087 121.562 -0.475 RESID 595 (D): HA 4.863 4.863 4.861 0.002 RESID 595 (D): C 177.273 177.273 174.708 2.565 RESID 595 (D): CA 54.520 54.520 53.368 1.151 RESID 595 (D): CB 41.277 41.277 42.688 -1.411 RESID 595 (D): H 8.650 8.650 8.207 0.443 RESID 596 (K): N 119.713 119.713 118.198 1.515 RESID 596 (K): HA 5.025 5.025 4.866 0.159 RESID 596 (K): C 176.566 176.566 175.851 0.715 RESID 596 (K): CA 56.274 56.274 55.104 1.170 RESID 596 (K): CB 33.771 33.771 34.500 -0.729 RESID 596 (K): H 9.028 9.028 8.329 0.699 RESID 597 (L): N 125.754 125.754 125.450 0.304 RESID 597 (L): HA 4.398 4.398 4.390 0.008 RESID 597 (L): C 176.144 176.144 176.281 -0.137 RESID 597 (L): CA 53.899 53.899 54.012 -0.113 RESID 597 (L): CB 45.148 45.148 42.426 2.722 RESID 597 (L): H 9.336 9.336 9.157 0.179 RESID 598 (E): N 121.101 121.101 125.871 -4.770 RESID 598 (E): HA 4.662 4.662 4.559 0.103 RESID 598 (E): C 175.132 175.132 175.470 -0.338 RESID 598 (E): CA 55.714 55.714 56.144 -0.430 RESID 598 (E): CB 30.542 30.542 29.851 0.691 RESID 598 (E): H 8.368 8.368 8.826 -0.458 RESID 599 (V): N 130.595 130.595 127.906 2.689 RESID 599 (V): HA 5.046 5.046 4.900 0.146 RESID 599 (V): C 173.759 173.759 174.842 -1.083 RESID 599 (V): CA 61.081 61.081 61.074 0.007 RESID 599 (V): CB 32.873 32.873 33.626 -0.753 RESID 599 (V): H 9.337 9.337 9.186 0.151 RESID 600 (S): N 119.887 119.887 120.897 -1.010 RESID 600 (S): HA 4.943 4.943 5.233 -0.290 RESID 600 (S): C 171.934 171.934 172.262 -0.328 RESID 600 (S): CA 56.540 56.540 56.151 0.389 RESID 600 (S): CB 67.405 67.405 66.108 1.297 RESID 600 (S): H 9.033 9.033 8.915 0.118 RESID 601 (L): N 123.007 123.007 125.026 -2.019 RESID 601 (L): HA 5.047 5.047 5.103 -0.056 RESID 601 (L): C 175.767 175.767 174.643 1.124 RESID 601 (L): CA 54.324 54.324 54.491 -0.167 RESID 601 (L): CB 45.374 45.374 45.462 -0.088 RESID 601 (L): H 7.930 7.930 8.380 -0.450 RESID 602 (K): N 126.480 126.480 126.036 0.444 RESID 602 (K): HA 4.457 4.457 4.680 -0.223 RESID 602 (K): CA 55.707 55.707 55.823 -0.116 RESID 602 (K): CB 35.032 35.032 34.846 0.186 RESID 602 (K): H 8.335 8.335 8.780 -0.445 RESID 603 (N): HA 4.296 4.296 4.384 -0.088 RESID 603 (N): C 174.156 174.156 174.762 -0.606 RESID 603 (N): CA 54.724 54.724 54.332 0.392 RESID 603 (N): CB 37.168 37.168 36.520 0.648 RESID 604 (N): N 108.763 108.763 111.284 -2.521 RESID 604 (N): HA 4.167 4.167 4.299 -0.132 RESID 604 (N): C 173.754 173.754 173.443 0.311 RESID 604 (N): CA 55.146 55.146 55.015 0.131 RESID 604 (N): CB 38.249 38.249 38.474 -0.225 RESID 604 (N): H 8.682 8.682 8.505 0.177 RESID 605 (V): N 121.612 121.612 121.384 0.228 RESID 605 (V): HA 4.285 4.285 4.181 0.104 RESID 605 (V): C 176.332 176.332 175.546 0.786 RESID 605 (V): CA 62.112 62.112 61.822 0.290 RESID 605 (V): CB 34.425 34.425 32.141 2.284 RESID 605 (V): H 7.906 7.906 7.740 0.166 RESID 606 (V): N 133.233 133.233 130.197 3.036 RESID 606 (V): HA 4.615 4.615 4.675 -0.060 RESID 606 (V): C 174.697 174.697 175.895 -1.198 RESID 606 (V): CA 61.712 61.712 61.972 -0.260 RESID 606 (V): CB 32.254 32.254 32.084 0.170 RESID 606 (V): H 9.422 9.422 8.586 0.836 RESID 607 (S): N 120.829 120.829 123.773 -2.944 RESID 607 (S): HA 5.360 5.360 5.100 0.260 RESID 607 (S): C 171.938 171.938 173.168 -1.230 RESID 607 (S): CA 57.031 57.031 57.348 -0.317 RESID 607 (S): CB 66.490 66.490 63.737 2.753 RESID 607 (S): H 9.113 9.113 9.229 -0.116 RESID 608 (V): N 121.130 121.130 125.512 -4.382 RESID 608 (V): HA 4.797 4.797 4.603 0.194 RESID 608 (V): C 173.930 173.930 175.175 -1.245 RESID 608 (V): CA 57.351 57.351 59.362 -2.011 RESID 608 (V): CB 33.964 33.964 34.374 -0.410 RESID 608 (V): H 9.120 9.120 8.537 0.583 RESID 609 (N): N 128.284 128.284 125.934 2.350 RESID 609 (N): HA 4.271 4.271 4.307 -0.036 RESID 609 (N): C 175.369 175.369 174.649 0.720 RESID 609 (N): CA 54.004 54.004 54.499 -0.495 RESID 609 (N): CB 35.927 35.927 36.624 -0.697 RESID 609 (N): H 9.777 9.777 8.608 1.169 RESID 610 (K): N 107.711 107.711 113.874 -6.163 RESID 610 (K): HA 3.660 3.660 3.958 -0.298 RESID 610 (K): C 175.573 175.573 174.918 0.655 RESID 610 (K): CA 58.404 58.404 57.876 0.528 RESID 610 (K): CB 30.549 30.549 31.712 -1.163 RESID 610 (K): H 8.290 8.290 7.745 0.545 RESID 611 (E): N 125.822 125.822 117.103 8.719 RESID 611 (E): HA 4.763 4.763 4.791 -0.028 RESID 611 (E): CA 52.981 52.981 53.068 -0.087 RESID 611 (E): CB 29.509 29.509 31.115 -1.606 RESID 611 (E): H 8.595 8.595 8.066 0.529 RESID 612 (P): HA 4.682 4.682 4.547 0.135 RESID 612 (P): C 177.310 177.310 176.353 0.957 RESID 612 (P): CA 62.649 62.649 62.869 -0.220 RESID 612 (P): CB 32.139 32.139 31.990 0.149 RESID 613 (V): N 124.773 124.773 122.861 1.912 RESID 613 (V): HA 4.274 4.274 3.909 0.365 RESID 613 (V): C 176.558 176.558 176.194 0.364 RESID 613 (V): CA 62.350 62.350 61.637 0.713 RESID 613 (V): CB 32.473 32.473 31.911 0.562 RESID 613 (V): H 9.214 9.214 8.602 0.612 RESID 614 (A): N 132.583 132.583 130.657 1.926 RESID 614 (A): HA 4.321 4.321 4.264 0.057 RESID 614 (A): C 178.354 178.354 177.461 0.893 RESID 614 (A): CA 53.995 53.995 53.858 0.137 RESID 614 (A): CB 19.616 19.616 19.985 -0.370 RESID 614 (A): H 8.935 8.935 9.045 -0.110 RESID 615 (E): N 115.172 115.172 117.764 -2.592 RESID 615 (E): HA 4.866 4.866 4.835 0.031 RESID 615 (E): CA 53.432 53.432 52.943 0.489 RESID 615 (E): CB 31.554 31.554 30.971 0.584 RESID 615 (E): H 6.867 6.867 7.749 -0.882 RESID 616 (P): HA 5.651 5.651 4.748 0.903 RESID 616 (P): C 177.099 177.099 176.887 0.212 RESID 616 (P): CA 61.960 61.960 63.014 -1.054 RESID 616 (P): CB 33.618 33.618 32.366 1.252 RESID 617 (D): N 114.290 114.290 118.215 -3.925 RESID 617 (D): HA 3.881 3.881 4.142 -0.261 RESID 617 (D): C 174.967 174.967 176.428 -1.461 RESID 617 (D): CA 54.921 54.921 55.326 -0.405 RESID 617 (D): CB 37.857 37.857 40.448 -2.591 RESID 617 (D): H 9.727 9.727 7.800 1.927 RESID 618 (I): N 121.048 121.048 120.198 0.850 RESID 618 (I): HA 4.037 4.037 4.169 -0.132 RESID 618 (I): C 175.869 175.869 175.386 0.483 RESID 618 (I): CA 62.807 62.807 60.262 2.545 RESID 618 (I): CB 36.618 36.618 37.337 -0.719 RESID 618 (I): H 8.750 8.750 8.306 0.444 RESID 619 (M): N 125.674 125.674 126.344 -0.670 RESID 619 (M): HA 4.601 4.601 4.439 0.162 RESID 619 (M): C 174.817 174.817 175.471 -0.654 RESID 619 (M): CA 54.936 54.936 56.006 -1.070 RESID 619 (M): CB 31.313 31.313 33.253 -1.940 RESID 619 (M): H 8.080 8.080 8.181 -0.101 RESID 620 (A): N 122.849 122.849 124.335 -1.486 RESID 620 (A): HA 4.902 4.902 4.797 0.105 RESID 620 (A): C 177.908 177.908 177.883 0.025 RESID 620 (A): CA 49.986 49.986 50.205 -0.218 RESID 620 (A): CB 23.115 23.115 21.388 1.727 RESID 620 (A): H 8.377 8.377 8.425 -0.048 RESID 621 (T): N 111.104 111.104 113.741 -2.637 RESID 621 (T): HA 4.051 4.051 4.212 -0.161 RESID 621 (T): C 176.320 176.320 174.637 1.683 RESID 621 (T): CA 64.524 64.524 63.967 0.557 RESID 621 (T): CB 68.391 68.391 68.651 -0.260 RESID 621 (T): H 9.183 9.183 8.334 0.849 RESID 622 (N): N 117.445 117.445 116.700 0.745 RESID 622 (N): HA 5.030 5.030 4.970 0.060 RESID 622 (N): C 173.263 173.263 174.435 -1.172 RESID 622 (N): CA 51.203 51.203 52.010 -0.807 RESID 622 (N): CB 37.076 37.076 38.541 -1.465 RESID 622 (N): H 7.969 7.969 8.026 -0.057 RESID 623 (G): N 102.705 102.705 107.009 -4.304 RESID 623 (G): C 169.925 169.925 171.576 -1.651 RESID 623 (G): CA 46.709 46.709 45.262 1.447 RESID 623 (G): H 6.921 6.921 7.258 -0.337 RESID 624 (V): N 119.913 119.913 118.948 0.965 RESID 624 (V): HA 4.877 4.877 4.404 0.473 RESID 624 (V): C 170.887 170.887 173.070 -2.183 RESID 624 (V): CA 58.527 58.527 59.454 -0.927 RESID 624 (V): CB 34.967 34.967 35.236 -0.270 RESID 624 (V): H 8.485 8.485 8.217 0.268 RESID 625 (V): N 127.599 127.599 126.468 1.131 RESID 625 (V): HA 4.619 4.619 5.007 -0.388 RESID 625 (V): C 172.882 172.882 174.266 -1.384 RESID 625 (V): CA 60.534 60.534 60.181 0.353 RESID 625 (V): CB 34.184 34.184 34.801 -0.617 RESID 625 (V): H 9.106 9.106 8.522 0.584 RESID 626 (H): N 124.292 124.292 124.679 -0.387 RESID 626 (H): HA 5.494 5.494 5.114 0.380 RESID 626 (H): C 175.629 175.629 174.811 0.818 RESID 626 (H): CA 53.247 53.247 54.257 -1.010 RESID 626 (H): CB 34.369 34.369 32.647 1.722 RESID 626 (H): H 8.754 8.754 8.658 0.096 RESID 627 (V): N 124.493 124.493 126.593 -2.100 RESID 627 (V): HA 4.512 4.512 4.581 -0.069 RESID 627 (V): C 176.349 176.349 175.533 0.816 RESID 627 (V): CA 64.730 64.730 63.472 1.258 RESID 627 (V): CB 32.980 32.980 31.898 1.081 RESID 627 (V): H 8.812 8.812 8.696 0.116 RESID 628 (I): N 121.077 121.077 122.468 -1.391 RESID 628 (I): HA 5.118 5.118 4.777 0.341 RESID 628 (I): C 175.190 175.190 176.244 -1.054 RESID 628 (I): CA 60.217 60.217 59.233 0.984 RESID 628 (I): CB 42.539 42.539 40.959 1.580 RESID 628 (I): H 8.629 8.629 9.022 -0.393 RESID 629 (T): N 108.406 108.406 112.130 -3.724 RESID 629 (T): HA 4.671 4.671 4.499 0.172 RESID 629 (T): C 172.980 172.980 174.463 -1.483 RESID 629 (T): CA 61.381 61.381 61.161 0.220 RESID 629 (T): CB 68.784 68.784 69.344 -0.560 RESID 629 (T): H 9.368 9.368 8.814 0.554 RESID 630 (N): N 117.533 117.533 119.068 -1.535 RESID 630 (N): HA 4.754 4.754 4.993 -0.239 RESID 630 (N): C 172.493 172.493 173.828 -1.335 RESID 630 (N): CA 52.575 52.575 52.315 0.260 RESID 630 (N): CB 43.079 43.079 41.847 1.232 RESID 630 (N): H 7.355 7.355 7.596 -0.241 RESID 631 (V): N 117.886 117.886 119.767 -1.881 RESID 631 (V): HA 3.914 3.914 4.386 -0.472 RESID 631 (V): C 176.909 176.909 175.622 1.287 RESID 631 (V): CA 62.424 62.424 61.697 0.727 RESID 631 (V): CB 32.453 32.453 33.008 -0.555 RESID 631 (V): H 8.087 8.087 8.395 -0.308 RESID 632 (L): N 130.948 130.948 124.736 6.212 RESID 632 (L): HA 4.220 4.220 4.620 -0.400 RESID 632 (L): CA 55.468 55.468 53.921 1.547 RESID 632 (L): H 10.937 10.937 8.857 2.080 RESID 633 (Q): N 118.157 118.157 124.559 -6.402 RESID 633 (Q): HA 4.361 4.361 4.489 -0.128 RESID 633 (Q): CA 55.043 55.043 55.143 -0.100 RESID 633 (Q): CB 31.449 31.449 29.978 1.471 RESID 633 (Q): H 7.992 7.992 8.656 -0.664 N HA C CA CB H RESID 503 (G): 6.298 ----- 1.176 0.025 ----- 0.674 RESID 504 (T): -0.780 -0.029 -0.011 1.575 2.283 1.294 RESID 505 (V): -1.964 -0.366 -0.664 0.423 0.597 0.908 RESID 506 (M): -3.053 0.254 -0.250 -1.546 -0.845 -0.947 RESID 507 (D): 0.139 -0.188 1.154 0.623 -0.444 -0.259 RESID 508 (V): 1.657 -0.029 1.485 -0.388 -0.209 0.077 RESID 509 (L): 1.738 -0.371 1.082 0.715 0.535 0.309 RESID 510 (K): -2.345 -0.305 -0.184 0.930 0.073 0.826 RESID 511 (G): -2.066 ----- -1.218 0.583 ----- -0.085 RESID 512 (D): 0.680 0.256 ----- -0.300 0.495 -0.415 RESID 513 (N): ----- -0.176 -0.371 0.882 -0.480 ----- RESID 514 (R): -0.348 0.080 0.062 -0.503 0.718 -0.065 RESID 515 (F): -1.943 0.697 0.314 1.023 0.410 0.307 RESID 516 (S): -1.733 -0.183 2.150 0.729 -1.328 -0.134 RESID 517 (M): 4.667 -0.217 -0.208 2.579 0.304 1.269 RESID 518 (L): 2.887 -0.229 0.263 -0.098 -0.576 0.485 RESID 519 (V): -0.604 -0.171 0.212 0.584 0.783 1.116 RESID 520 (A): 1.918 0.177 1.264 0.153 -0.194 0.147 RESID 521 (A): 0.780 0.072 -1.070 0.353 -0.384 0.684 RESID 522 (I): 1.860 -0.177 0.097 0.841 0.827 0.567 RESID 523 (Q): -1.116 0.131 1.902 0.093 -0.587 -0.194 RESID 524 (S): 3.494 ----- 0.533 1.381 -0.043 0.528 RESID 525 (A): -1.437 -0.059 -1.707 -0.189 0.789 1.358 RESID 526 (G): -0.718 ----- 1.107 0.278 ----- -0.504 RESID 527 (L): 1.590 -0.090 -1.552 0.678 5.497 0.689 RESID 528 (T): 0.698 -0.287 -0.746 -0.788 0.387 -0.491 RESID 529 (E): -1.921 0.009 0.762 0.625 -0.574 0.110 RESID 530 (T): 0.906 -0.273 0.207 0.989 0.371 0.188 RESID 531 (L): -1.717 -0.289 -1.985 0.463 0.217 -0.376 RESID 532 (N): 0.084 0.336 -0.734 -2.747 1.624 -0.038 RESID 533 (R): -0.235 0.036 0.543 0.602 -0.198 -0.043 RESID 534 (E): -0.189 0.014 0.161 -0.119 0.139 -0.056 RESID 535 (G): 0.033 ----- -1.401 0.455 ----- -0.441 RESID 536 (V): -1.442 -0.623 -1.294 -0.434 0.435 -0.659 RESID 537 (Y): -6.847 0.160 1.139 -0.024 -0.511 -0.759 RESID 538 (T): -2.833 -0.041 -0.133 0.137 1.100 -0.550 RESID 539 (V): -1.172 -0.325 -0.733 0.413 0.755 0.140 RESID 540 (F): 0.686 0.537 -1.729 0.300 -0.823 0.170 RESID 541 (A): -3.498 -0.323 ----- 0.304 3.213 -0.352 RESID 542 (P): ----- -0.263 0.411 -1.244 -1.191 ----- RESID 543 (T): -1.954 -0.343 0.197 0.836 1.159 -0.556 RESID 544 (N): -0.036 -0.037 1.736 0.170 -1.558 0.348 RESID 545 (E): 0.214 -0.393 0.553 1.330 0.194 -0.121 RESID 546 (A): -0.752 -0.381 1.014 0.744 1.157 0.071 RESID 547 (F): -0.686 -0.497 2.260 1.877 0.181 -0.077 RESID 548 (R): 2.178 ----- -0.442 3.070 -0.111 0.655 RESID 549 (A): -2.272 -0.062 1.380 -0.126 -1.271 -0.435 RESID 550 (L): -1.483 -0.188 ----- 1.578 -1.744 -0.214 RESID 551 (P): ----- 0.015 ----- -0.016 -0.050 ----- RESID 552 (P): ----- 0.084 ----- 0.786 0.198 ----- RESID 553 (R): ----- ----- 0.662 -0.021 -0.116 ----- RESID 554 (E): 2.450 0.239 ----- -0.235 0.251 -0.123 RESID 555 (W): -1.542 0.328 -1.732 -2.162 1.241 0.022 RESID 556 (S): -3.164 0.017 0.478 0.491 ----- -0.389 RESID 557 (R): 3.100 ----- ----- 0.866 -0.053 -0.017 RESID 558 (L): -1.058 -0.082 -0.721 0.503 0.300 0.589 RESID 559 (L): 2.174 -0.375 1.115 1.279 0.728 -0.186 RESID 560 (G): -2.964 ----- -0.577 0.436 ----- 0.028 RESID 561 (D): 0.658 0.036 -1.935 -0.740 -1.774 -0.813 RESID 562 (A): -3.405 -0.055 1.315 0.772 -0.384 -0.420 RESID 563 (K): -0.620 0.004 0.967 0.556 0.363 0.139 RESID 564 (E): -0.043 0.138 0.800 -0.420 -0.170 -0.605 RESID 565 (L): -0.072 0.097 0.560 0.557 -0.575 0.942 RESID 566 (A): -2.088 0.088 -0.339 0.538 0.122 -0.080 RESID 567 (N): -1.272 0.022 ----- 0.722 0.107 -0.606 RESID 568 (I): 0.178 0.267 1.431 -0.341 0.340 0.452 RESID 569 (L): 0.688 0.204 1.212 1.168 0.550 0.626 RESID 570 (K): -0.701 -0.186 -1.295 2.014 -0.096 0.603 RESID 571 (Y): -0.529 0.049 -4.667 -0.551 0.489 -0.545 RESID 572 (H): -7.801 -0.202 -0.440 -0.001 -1.442 -0.193 RESID 573 (I): 0.035 0.392 0.265 -0.662 -0.138 0.115 RESID 574 (G): 0.552 ----- -0.505 0.448 ----- 1.410 RESID 575 (D): 2.500 0.256 -0.715 -1.760 -0.509 0.247 RESID 576 (E): -1.695 -0.064 ----- 0.812 1.087 -0.398 RESID 577 (I): 0.199 -1.084 -0.776 1.290 0.077 -0.021 RESID 578 (L): 1.445 0.028 -1.204 0.150 0.933 -0.887 RESID 579 (V): -1.427 0.186 1.488 -1.181 -0.131 0.231 RESID 580 (S): 5.523 -0.442 1.149 0.964 -0.888 1.461 RESID 581 (G): 1.665 ----- -0.402 0.181 ----- -0.006 RESID 582 (G): -0.695 ----- -0.508 0.048 ----- 0.486 RESID 583 (I): -2.435 0.031 0.425 -0.070 2.490 -0.736 RESID 584 (G): -1.834 ----- -0.140 0.031 ----- 0.044 RESID 585 (A): 2.503 -0.208 1.525 1.909 -0.612 0.115 RESID 586 (L): -0.551 -0.604 0.450 1.712 -1.697 -0.049 RESID 587 (V): 2.135 -0.163 -0.286 0.787 0.970 0.221 RESID 588 (R): -1.498 0.118 -0.431 -0.125 ----- -0.012 RESID 589 (L): 1.183 -0.106 -0.674 -0.110 0.799 -0.082 RESID 590 (K): 3.393 -0.595 -1.790 1.452 -1.113 0.653 RESID 591 (S): 3.427 0.481 2.515 1.804 1.174 -0.689 RESID 592 (L): 1.198 -0.013 -0.082 0.040 -0.055 1.112 RESID 593 (Q): 1.121 0.077 -1.018 -1.016 -2.215 -0.376 RESID 594 (G): 3.786 ----- 0.176 0.748 ----- -0.279 RESID 595 (D): -0.475 0.002 2.565 1.151 -1.411 0.443 RESID 596 (K): 1.515 0.159 0.715 1.170 -0.729 0.699 RESID 597 (L): 0.304 0.008 -0.137 -0.113 2.722 0.179 RESID 598 (E): -4.770 0.103 -0.338 -0.430 0.691 -0.458 RESID 599 (V): 2.689 0.146 -1.083 0.007 -0.753 0.151 RESID 600 (S): -1.010 -0.290 -0.328 0.389 1.297 0.118 RESID 601 (L): -2.019 -0.056 1.124 -0.167 -0.088 -0.450 RESID 602 (K): 0.444 -0.223 ----- -0.116 0.186 -0.445 RESID 603 (N): ----- -0.088 -0.606 0.392 0.648 ----- RESID 604 (N): -2.521 -0.132 0.311 0.131 -0.225 0.177 RESID 605 (V): 0.228 0.104 0.786 0.290 2.284 0.166 RESID 606 (V): 3.036 -0.060 -1.198 -0.260 0.170 0.836 RESID 607 (S): -2.944 0.260 -1.230 -0.317 2.753 -0.116 RESID 608 (V): -4.382 0.194 -1.245 -2.011 -0.410 0.583 RESID 609 (N): 2.350 -0.036 0.720 -0.495 -0.697 1.169 RESID 610 (K): -6.163 -0.298 0.655 0.528 -1.163 0.545 RESID 611 (E): 8.719 -0.028 ----- -0.087 -1.606 0.529 RESID 612 (P): ----- 0.135 0.957 -0.220 0.149 ----- RESID 613 (V): 1.912 0.365 0.364 0.713 0.562 0.612 RESID 614 (A): 1.926 0.057 0.893 0.137 -0.370 -0.110 RESID 615 (E): -2.592 0.031 ----- 0.489 0.584 -0.882 RESID 616 (P): ----- 0.903 0.212 -1.054 1.252 ----- RESID 617 (D): -3.925 -0.261 -1.461 -0.405 -2.591 1.927 RESID 618 (I): 0.850 -0.132 0.483 2.545 -0.719 0.444 RESID 619 (M): -0.670 0.162 -0.654 -1.070 -1.940 -0.101 RESID 620 (A): -1.486 0.105 0.025 -0.218 1.727 -0.048 RESID 621 (T): -2.637 -0.161 1.683 0.557 -0.260 0.849 RESID 622 (N): 0.745 0.060 -1.172 -0.807 -1.465 -0.057 RESID 623 (G): -4.304 ----- -1.651 1.447 ----- -0.337 RESID 624 (V): 0.965 0.473 -2.183 -0.927 -0.270 0.268 RESID 625 (V): 1.131 -0.388 -1.384 0.353 -0.617 0.584 RESID 626 (H): -0.387 0.380 0.818 -1.010 1.722 0.096 RESID 627 (V): -2.100 -0.069 0.816 1.258 1.081 0.116 RESID 628 (I): -1.391 0.341 -1.054 0.984 1.580 -0.393 RESID 629 (T): -3.724 0.172 -1.483 0.220 -0.560 0.554 RESID 630 (N): -1.535 -0.239 -1.335 0.260 1.232 -0.241 RESID 631 (V): -1.881 -0.472 1.287 0.727 -0.555 -0.308 RESID 632 (L): 6.212 -0.400 ----- 1.547 ----- 2.080 RESID 633 (Q): -6.402 -0.128 ----- -0.100 1.471 -0.664 DATA CS_STAT_INFO N RMS: 2.601 ppm Count: 123 Average Difference: 0.263 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 138 Average Difference: 0.031 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 118 Average Difference: 0.008 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 132 Average Difference: -0.292 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 118 Average Difference: -0.152 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 123 Average Difference: -0.127 +/- 0.586 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.861 175.861 175.204 0.657 RESID 502 (M): CA 55.905 55.905 55.294 0.611 RESID 502 (M): CB 34.158 34.158 32.783 1.375 RESID 503 (G): N 111.094 111.094 110.075 1.019 RESID 503 (G): C 173.998 173.998 173.620 0.378 RESID 503 (G): CA 44.482 44.482 43.868 0.614 RESID 503 (G): H 8.376 8.376 8.471 -0.095 RESID 504 (T): N 111.539 111.539 111.879 -0.340 RESID 504 (T): HA 4.440 4.440 4.677 -0.237 RESID 504 (T): C 176.360 176.360 176.552 -0.192 RESID 504 (T): CA 61.986 61.986 60.299 1.687 RESID 504 (T): CB 73.034 73.034 71.286 1.748 RESID 504 (T): H 9.233 9.233 8.159 1.074 RESID 505 (V): N 118.212 118.212 120.587 -2.375 RESID 505 (V): HA 3.250 3.250 3.637 -0.387 RESID 505 (V): C 177.264 177.264 177.968 -0.704 RESID 505 (V): CA 67.200 67.200 67.644 -0.444 RESID 505 (V): CB 31.657 31.657 31.311 0.346 RESID 505 (V): H 9.918 9.918 9.150 0.768 RESID 506 (M): N 114.107 114.107 118.654 -4.547 RESID 506 (M): HA 4.361 4.361 4.075 0.286 RESID 506 (M): C 178.097 178.097 177.661 0.436 RESID 506 (M): CA 56.075 56.075 58.140 -2.065 RESID 506 (M): CB 30.910 30.910 31.836 -0.926 RESID 506 (M): H 6.975 6.975 7.701 -0.726 RESID 507 (D): N 120.374 120.374 119.469 0.905 RESID 507 (D): HA 4.255 4.255 4.381 -0.126 RESID 507 (D): C 179.824 179.824 178.480 1.344 RESID 507 (D): CA 58.088 58.088 57.685 0.403 RESID 507 (D): CB 40.526 40.526 40.676 -0.150 RESID 507 (D): H 7.430 7.430 7.713 -0.283 RESID 508 (V): N 121.326 121.326 119.843 1.483 RESID 508 (V): HA 3.567 3.567 3.711 -0.144 RESID 508 (V): C 179.115 179.115 177.717 1.398 RESID 508 (V): CA 66.131 66.131 66.997 -0.866 RESID 508 (V): CB 31.666 31.666 31.767 -0.101 RESID 508 (V): H 8.174 8.174 8.238 -0.064 RESID 509 (L): N 117.258 117.258 117.868 -0.610 RESID 509 (L): HA 4.039 4.039 4.418 -0.379 RESID 509 (L): C 179.091 179.091 179.742 -0.651 RESID 509 (L): CA 57.372 57.372 57.457 -0.085 RESID 509 (L): CB 41.839 41.839 41.522 0.317 RESID 509 (L): H 7.896 7.896 8.062 -0.166 RESID 510 (K): N 114.824 114.824 120.554 -5.730 RESID 510 (K): HA 3.959 3.959 4.158 -0.199 RESID 510 (K): C 178.021 178.021 178.327 -0.306 RESID 510 (K): CA 59.047 59.047 58.991 0.056 RESID 510 (K): CB 32.771 32.771 32.425 0.346 RESID 510 (K): H 8.377 8.377 8.325 0.052 RESID 511 (G): N 104.574 104.574 106.798 -2.224 RESID 511 (G): C 172.564 172.564 173.866 -1.302 RESID 511 (G): CA 45.442 45.442 44.832 0.610 RESID 511 (G): H 7.590 7.590 7.926 -0.336 RESID 512 (D): N 120.194 120.194 120.531 -0.337 RESID 512 (D): HA 4.992 4.992 4.726 0.266 RESID 512 (D): CA 52.469 52.469 53.041 -0.572 RESID 512 (D): CB 43.985 43.985 42.873 1.112 RESID 512 (D): H 7.074 7.074 7.402 -0.328 RESID 513 (N): HA 4.447 4.447 4.483 -0.036 RESID 513 (N): C 176.709 176.709 176.513 0.196 RESID 513 (N): CA 55.819 55.819 55.494 0.325 RESID 513 (N): CB 38.100 38.100 38.872 -0.772 RESID 514 (R): N 118.980 118.980 116.398 2.582 RESID 514 (R): HA 4.139 4.139 4.246 -0.107 RESID 514 (R): C 176.109 176.109 176.089 0.020 RESID 514 (R): CA 58.061 58.061 57.918 0.143 RESID 514 (R): CB 30.691 30.691 29.552 1.139 RESID 514 (R): H 8.573 8.573 8.508 0.065 RESID 515 (F): N 113.150 113.150 116.988 -3.838 RESID 515 (F): HA 5.793 5.793 5.115 0.678 RESID 515 (F): C 176.420 176.420 176.269 0.151 RESID 515 (F): CA 55.966 55.966 54.913 1.053 RESID 515 (F): CB 38.644 38.644 39.673 -1.029 RESID 515 (F): H 7.592 7.592 7.323 0.269 RESID 516 (S): N 116.649 116.649 118.657 -2.008 RESID 516 (S): HA 4.062 4.062 4.219 -0.157 RESID 516 (S): C 178.631 178.631 176.171 2.460 RESID 516 (S): CA 62.695 62.695 62.382 0.313 RESID 516 (S): CB 62.147 62.147 63.264 -1.117 RESID 516 (S): H 7.527 7.527 7.734 -0.207 RESID 517 (M): N 124.591 124.591 120.759 3.832 RESID 517 (M): HA 4.122 4.122 4.440 -0.318 RESID 517 (M): C 177.503 177.503 177.878 -0.375 RESID 517 (M): CA 59.707 59.707 56.996 2.711 RESID 517 (M): CB 32.304 32.304 31.752 0.552 RESID 517 (M): H 9.271 9.271 8.002 1.269 RESID 518 (L): N 123.039 123.039 120.809 2.230 RESID 518 (L): HA 3.893 3.893 4.119 -0.226 RESID 518 (L): C 178.414 178.414 178.094 0.320 RESID 518 (L): CA 58.118 58.118 57.958 0.160 RESID 518 (L): CB 41.221 41.221 41.817 -0.596 RESID 518 (L): H 8.587 8.587 8.017 0.570 RESID 519 (V): N 118.518 118.518 118.590 -0.072 RESID 519 (V): HA 3.322 3.322 3.525 -0.203 RESID 519 (V): C 178.032 178.032 178.055 -0.023 RESID 519 (V): CA 67.874 67.874 66.772 1.102 RESID 519 (V): CB 31.600 31.600 31.169 0.431 RESID 519 (V): H 9.070 9.070 8.160 0.910 RESID 520 (A): N 122.534 122.534 120.852 1.682 RESID 520 (A): HA 4.165 4.165 3.995 0.170 RESID 520 (A): C 180.604 180.604 179.145 1.459 RESID 520 (A): CA 55.125 55.125 55.038 0.087 RESID 520 (A): CB 17.702 17.702 17.931 -0.229 RESID 520 (A): H 7.594 7.594 7.586 0.008 RESID 521 (A): N 123.185 123.185 122.190 0.995 RESID 521 (A): HA 3.945 3.945 4.012 -0.067 RESID 521 (A): C 178.468 178.468 179.578 -1.110 RESID 521 (A): CA 54.905 54.905 54.863 0.042 RESID 521 (A): CB 17.956 17.956 18.267 -0.311 RESID 521 (A): H 8.549 8.549 7.646 0.903 RESID 522 (I): N 120.269 120.269 119.007 1.262 RESID 522 (I): HA 3.275 3.275 3.461 -0.186 RESID 522 (I): C 178.024 178.024 177.705 0.319 RESID 522 (I): CA 66.015 66.015 65.357 0.658 RESID 522 (I): CB 38.407 38.407 37.554 0.853 RESID 522 (I): H 8.963 8.963 8.234 0.729 RESID 523 (Q): N 118.677 118.677 120.745 -2.068 RESID 523 (Q): HA 4.169 4.169 4.062 0.107 RESID 523 (Q): C 180.200 180.200 179.130 1.070 RESID 523 (Q): CA 58.567 58.567 58.452 0.115 RESID 523 (Q): CB 27.611 27.611 28.271 -0.660 RESID 523 (Q): H 7.976 7.976 8.455 -0.479 RESID 524 (S): N 117.810 117.810 116.795 1.015 RESID 524 (S): C 175.679 175.679 176.168 -0.489 RESID 524 (S): CA 62.046 62.046 61.529 0.517 RESID 524 (S): CB 63.015 63.015 62.871 0.144 RESID 524 (S): H 8.311 8.311 8.281 0.030 RESID 525 (A): N 119.017 119.017 119.818 -0.801 RESID 525 (A): HA 4.307 4.307 4.468 -0.161 RESID 525 (A): C 176.838 176.838 178.151 -1.313 RESID 525 (A): CA 52.205 52.205 52.143 0.062 RESID 525 (A): CB 19.912 19.912 18.768 1.143 RESID 525 (A): H 8.322 8.322 7.507 0.815 RESID 526 (G): N 105.650 105.650 106.926 -1.276 RESID 526 (G): C 176.606 176.606 175.457 1.149 RESID 526 (G): CA 46.361 46.361 45.735 0.626 RESID 526 (G): H 7.749 7.749 7.822 -0.073 RESID 527 (L): N 118.441 118.441 119.414 -0.973 RESID 527 (L): HA 4.452 4.452 4.309 0.143 RESID 527 (L): C 175.786 175.786 177.754 -1.968 RESID 527 (L): CA 54.774 54.774 54.361 0.413 RESID 527 (L): CB 45.162 45.162 40.457 4.705 RESID 527 (L): H 8.100 8.100 7.881 0.219 RESID 528 (T): N 117.975 117.975 116.972 1.003 RESID 528 (T): HA 3.539 3.539 3.858 -0.319 RESID 528 (T): C 175.468 175.468 175.893 -0.425 RESID 528 (T): CA 66.819 66.819 67.509 -0.690 RESID 528 (T): CB 68.696 68.696 68.457 0.240 RESID 528 (T): H 7.584 7.584 8.285 -0.701 RESID 529 (E): N 117.727 117.727 118.277 -0.550 RESID 529 (E): HA 3.986 3.986 4.103 -0.117 RESID 529 (E): C 179.348 179.348 177.829 1.519 RESID 529 (E): CA 59.738 59.738 58.831 0.907 RESID 529 (E): CB 28.596 28.596 28.895 -0.298 RESID 529 (E): H 8.304 8.304 8.348 -0.044 RESID 530 (T): N 116.063 116.063 115.267 0.796 RESID 530 (T): HA 3.758 3.758 4.199 -0.441 RESID 530 (T): C 175.858 175.858 176.334 -0.476 RESID 530 (T): CA 67.207 67.207 65.539 1.668 RESID 530 (T): CB 69.145 69.145 69.169 -0.024 RESID 530 (T): H 7.698 7.698 7.240 0.458 RESID 531 (L): N 116.755 116.755 121.318 -4.563 RESID 531 (L): HA 3.921 3.921 3.938 -0.017 RESID 531 (L): C 176.163 176.163 177.720 -1.557 RESID 531 (L): CA 55.681 55.681 56.693 -1.012 RESID 531 (L): CB 41.417 41.417 41.718 -0.301 RESID 531 (L): H 7.108 7.108 8.054 -0.946 RESID 532 (N): N 118.731 118.731 115.506 3.225 RESID 532 (N): HA 4.973 4.973 4.757 0.216 RESID 532 (N): C 174.820 174.820 174.973 -0.153 RESID 532 (N): CA 52.139 52.139 52.879 -0.740 RESID 532 (N): CB 40.952 40.952 38.369 2.583 RESID 532 (N): H 7.751 7.751 8.026 -0.275 RESID 533 (R): N 119.562 119.562 119.506 0.056 RESID 533 (R): HA 4.531 4.531 4.556 -0.025 RESID 533 (R): C 175.355 175.355 174.882 0.473 RESID 533 (R): CA 55.591 55.591 54.021 1.570 RESID 533 (R): CB 32.007 32.007 32.262 -0.255 RESID 533 (R): H 7.296 7.296 7.308 -0.012 RESID 534 (E): N 120.049 120.049 120.311 -0.262 RESID 534 (E): HA 4.238 4.238 4.432 -0.194 RESID 534 (E): C 176.281 176.281 175.802 0.479 RESID 534 (E): CA 57.698 57.698 55.869 1.829 RESID 534 (E): CB 29.807 29.807 30.352 -0.545 RESID 534 (E): H 8.508 8.508 8.382 0.126 RESID 535 (G): N 110.987 110.987 108.331 2.656 RESID 535 (G): C 170.566 170.566 172.131 -1.565 RESID 535 (G): CA 44.853 44.853 44.377 0.476 RESID 535 (G): H 7.949 7.949 8.314 -0.365 RESID 536 (V): N 114.744 114.744 117.769 -3.025 RESID 536 (V): HA 4.126 4.126 4.535 -0.409 RESID 536 (V): C 173.026 173.026 173.783 -0.757 RESID 536 (V): CA 59.318 59.318 60.652 -1.334 RESID 536 (V): CB 33.633 33.633 33.927 -0.294 RESID 536 (V): H 7.189 7.189 7.696 -0.507 RESID 537 (Y): N 117.326 117.326 123.485 -6.159 RESID 537 (Y): HA 5.187 5.187 5.147 0.040 RESID 537 (Y): C 176.236 176.236 175.093 1.143 RESID 537 (Y): CA 56.755 56.755 56.237 0.518 RESID 537 (Y): CB 42.471 42.471 42.202 0.269 RESID 537 (Y): H 7.491 7.491 8.050 -0.559 RESID 538 (T): N 117.089 117.089 121.120 -4.031 RESID 538 (T): HA 4.789 4.789 4.815 -0.026 RESID 538 (T): C 173.433 173.433 174.010 -0.577 RESID 538 (T): CA 62.170 62.170 62.448 -0.278 RESID 538 (T): CB 70.774 70.774 68.984 1.790 RESID 538 (T): H 7.902 7.902 8.672 -0.770 RESID 539 (V): N 126.906 126.906 128.074 -1.168 RESID 539 (V): HA 4.523 4.523 4.788 -0.265 RESID 539 (V): C 173.960 173.960 174.615 -0.655 RESID 539 (V): CA 61.184 61.184 61.244 -0.060 RESID 539 (V): CB 33.968 33.968 32.919 1.049 RESID 539 (V): H 9.183 9.183 9.192 -0.009 RESID 540 (F): N 128.634 128.634 128.179 0.455 RESID 540 (F): HA 5.332 5.332 4.827 0.505 RESID 540 (F): C 173.378 173.378 175.138 -1.760 RESID 540 (F): CA 57.718 57.718 57.537 0.181 RESID 540 (F): CB 38.255 38.255 39.361 -1.106 RESID 540 (F): H 9.084 9.084 9.122 -0.038 RESID 541 (A): N 125.989 125.989 129.824 -3.835 RESID 541 (A): HA 4.499 4.499 4.759 -0.260 RESID 541 (A): CA 49.035 49.035 48.775 0.260 RESID 541 (A): CB 22.804 22.804 19.258 3.546 RESID 541 (A): H 8.572 8.572 8.831 -0.259 RESID 542 (P): HA 5.030 5.030 5.283 -0.253 RESID 542 (P): C 177.796 177.796 177.338 0.458 RESID 542 (P): CA 60.823 60.823 61.971 -1.148 RESID 542 (P): CB 31.462 31.462 32.497 -1.035 RESID 543 (T): N 111.786 111.786 114.101 -2.315 RESID 543 (T): HA 4.423 4.423 4.690 -0.267 RESID 543 (T): C 176.323 176.323 175.958 0.365 RESID 543 (T): CA 60.816 60.816 60.177 0.639 RESID 543 (T): CB 71.498 71.498 70.149 1.349 RESID 543 (T): H 7.739 7.739 8.361 -0.622 RESID 544 (N): N 118.432 118.432 117.443 0.989 RESID 544 (N): HA 4.621 4.621 4.428 0.193 RESID 544 (N): C 177.738 177.738 176.772 0.966 RESID 544 (N): CA 56.092 56.092 55.511 0.581 RESID 544 (N): CB 37.329 37.329 38.694 -1.365 RESID 544 (N): H 8.679 8.679 8.358 0.321 RESID 545 (E): N 117.774 117.774 118.868 -1.094 RESID 545 (E): HA 3.800 3.800 4.096 -0.296 RESID 545 (E): C 178.277 178.277 176.280 1.997 RESID 545 (E): CA 60.129 60.129 57.860 2.269 RESID 545 (E): CB 29.254 29.254 29.420 -0.166 RESID 545 (E): H 8.213 8.213 7.644 0.569 RESID 546 (A): N 121.430 121.430 121.196 0.234 RESID 546 (A): HA 3.965 3.965 4.231 -0.266 RESID 546 (A): C 180.270 180.270 179.559 0.711 RESID 546 (A): CA 54.894 54.894 54.276 0.618 RESID 546 (A): CB 19.469 19.469 18.974 0.495 RESID 546 (A): H 7.344 7.344 7.076 0.268 RESID 547 (F): N 115.617 115.617 117.062 -1.445 RESID 547 (F): HA 3.923 3.923 3.884 0.039 RESID 547 (F): C 178.849 178.849 175.843 3.006 RESID 547 (F): CA 61.460 61.460 58.784 2.676 RESID 547 (F): CB 38.400 38.400 37.656 0.744 RESID 547 (F): H 7.128 7.128 6.934 0.194 RESID 548 (R): N 118.721 118.721 117.308 1.413 RESID 548 (R): C 175.961 175.961 176.229 -0.268 RESID 548 (R): CA 58.359 58.359 56.808 1.551 RESID 548 (R): CB 30.082 30.082 30.183 -0.101 RESID 548 (R): H 8.233 8.233 8.128 0.105 RESID 549 (A): N 118.911 118.911 121.963 -3.052 RESID 549 (A): HA 4.309 4.309 4.369 -0.060 RESID 549 (A): C 178.758 178.758 177.800 0.958 RESID 549 (A): CA 52.405 52.405 52.740 -0.335 RESID 549 (A): CB 18.856 18.856 19.949 -1.093 RESID 549 (A): H 7.166 7.166 7.538 -0.372 RESID 550 (L): N 119.543 119.543 121.717 -2.174 RESID 550 (L): HA 4.541 4.541 4.622 -0.081 RESID 550 (L): CA 53.504 53.504 53.116 0.388 RESID 550 (L): CB 41.195 41.195 42.239 -1.044 RESID 550 (L): H 7.130 7.130 7.415 -0.285 RESID 551 (P): HA 4.780 4.780 4.712 0.068 RESID 551 (P): CA 61.356 61.356 61.589 -0.233 RESID 551 (P): CB 31.589 31.589 31.775 -0.186 RESID 552 (P): HA 4.415 4.415 4.191 0.224 RESID 552 (P): CA 65.934 65.934 66.060 -0.126 RESID 552 (P): CB 32.117 32.117 31.970 0.147 RESID 553 (R): C 178.861 178.861 178.301 0.560 RESID 553 (R): CA 59.040 59.040 59.938 -0.898 RESID 553 (R): CB 29.650 29.650 29.939 -0.289 RESID 554 (E): N 120.619 120.619 118.994 1.625 RESID 554 (E): HA 4.569 4.569 4.090 0.479 RESID 554 (E): CA 57.913 57.913 59.025 -1.112 RESID 554 (E): CB 29.799 29.799 29.501 0.298 RESID 554 (E): H 7.713 7.713 7.745 -0.032 RESID 555 (W): N 120.789 120.789 121.162 -0.373 RESID 555 (W): HA 4.790 4.790 4.473 0.317 RESID 555 (W): C 176.837 176.837 178.650 -1.813 RESID 555 (W): CA 59.458 59.458 61.442 -1.984 RESID 555 (W): CB 30.606 30.606 30.087 0.520 RESID 555 (W): H 8.151 8.151 8.522 -0.371 RESID 556 (S): N 110.579 110.579 114.539 -3.960 RESID 556 (S): HA 4.169 4.169 4.154 0.015 RESID 556 (S): C 177.169 177.169 175.901 1.268 RESID 556 (S): CA 61.964 61.964 61.754 0.210 RESID 556 (S): H 8.263 8.263 8.658 -0.395 RESID 557 (R): N 122.546 122.546 119.277 3.269 RESID 557 (R): CA 59.314 59.314 57.079 2.235 RESID 557 (R): CB 30.188 30.188 29.678 0.510 RESID 557 (R): H 7.594 7.594 7.503 0.091 RESID 558 (L): N 120.695 120.695 120.175 0.520 RESID 558 (L): HA 3.902 3.902 3.944 -0.042 RESID 558 (L): C 178.293 178.293 179.022 -0.729 RESID 558 (L): CA 57.989 57.989 57.207 0.782 RESID 558 (L): CB 41.974 41.974 41.276 0.698 RESID 558 (L): H 8.143 8.143 7.685 0.458 RESID 559 (L): N 115.713 115.713 116.404 -0.691 RESID 559 (L): HA 3.643 3.643 4.091 -0.448 RESID 559 (L): C 178.818 178.818 178.186 0.632 RESID 559 (L): CA 56.773 56.773 56.002 0.771 RESID 559 (L): CB 41.434 41.434 40.264 1.170 RESID 559 (L): H 7.725 7.725 7.694 0.031 RESID 560 (G): N 103.312 103.312 107.842 -4.530 RESID 560 (G): C 173.364 173.364 174.116 -0.752 RESID 560 (G): CA 45.029 45.029 45.256 -0.227 RESID 560 (G): H 7.311 7.311 7.491 -0.180 RESID 561 (D): N 122.455 122.455 119.888 2.567 RESID 561 (D): HA 4.847 4.847 4.800 0.047 RESID 561 (D): C 173.909 173.909 175.814 -1.905 RESID 561 (D): CA 52.302 52.302 52.609 -0.308 RESID 561 (D): CB 41.362 41.362 43.419 -2.057 RESID 561 (D): H 7.532 7.532 7.437 0.095 RESID 562 (A): N 125.643 125.643 127.813 -2.170 RESID 562 (A): HA 4.019 4.019 4.193 -0.174 RESID 562 (A): C 180.109 180.109 179.021 1.088 RESID 562 (A): CA 55.660 55.660 55.044 0.616 RESID 562 (A): CB 18.980 18.980 19.069 -0.089 RESID 562 (A): H 8.372 8.372 8.749 -0.377 RESID 563 (K): N 117.354 117.354 118.220 -0.866 RESID 563 (K): HA 4.116 4.116 4.018 0.098 RESID 563 (K): C 179.293 179.293 179.144 0.149 RESID 563 (K): CA 59.459 59.459 59.425 0.034 RESID 563 (K): CB 32.165 32.165 31.702 0.463 RESID 563 (K): H 8.111 8.111 7.821 0.290 RESID 564 (E): N 120.953 120.953 119.455 1.498 RESID 564 (E): HA 4.207 4.207 4.094 0.113 RESID 564 (E): C 179.679 179.679 178.809 0.870 RESID 564 (E): CA 58.683 58.683 58.529 0.154 RESID 564 (E): CB 29.403 29.403 29.356 0.047 RESID 564 (E): H 7.725 7.725 8.030 -0.305 RESID 565 (L): N 120.534 120.534 121.275 -0.741 RESID 565 (L): HA 4.117 4.117 3.900 0.217 RESID 565 (L): C 178.692 178.692 178.208 0.484 RESID 565 (L): CA 57.883 57.883 57.518 0.365 RESID 565 (L): CB 40.916 40.916 41.277 -0.361 RESID 565 (L): H 8.668 8.668 8.034 0.634 RESID 566 (A): N 119.170 119.170 121.087 -1.917 RESID 566 (A): HA 3.904 3.904 3.773 0.131 RESID 566 (A): C 179.042 179.042 179.443 -0.401 RESID 566 (A): CA 55.916 55.916 55.385 0.531 RESID 566 (A): CB 17.972 17.972 17.788 0.184 RESID 566 (A): H 8.474 8.474 8.571 -0.097 RESID 567 (N): N 115.725 115.725 117.317 -1.592 RESID 567 (N): HA 4.479 4.479 4.452 0.027 RESID 567 (N): CA 57.014 57.014 55.926 1.087 RESID 567 (N): CB 38.597 38.597 38.247 0.350 RESID 567 (N): H 7.555 7.555 7.711 -0.156 RESID 568 (I): N 118.231 118.231 118.745 -0.514 RESID 568 (I): HA 4.125 4.125 3.920 0.205 RESID 568 (I): C 179.766 179.766 178.592 1.174 RESID 568 (I): CA 64.168 64.168 63.611 0.557 RESID 568 (I): CB 38.547 38.547 37.278 1.269 RESID 568 (I): H 7.832 7.832 7.499 0.333 RESID 569 (L): N 120.962 120.962 121.951 -0.989 RESID 569 (L): HA 4.114 4.114 3.877 0.237 RESID 569 (L): C 179.633 179.633 179.211 0.422 RESID 569 (L): CA 58.463 58.463 57.522 0.941 RESID 569 (L): CB 42.056 42.056 41.465 0.591 RESID 569 (L): H 8.705 8.705 8.311 0.394 RESID 570 (K): N 116.318 116.318 119.367 -3.049 RESID 570 (K): HA 3.933 3.933 4.042 -0.109 RESID 570 (K): C 177.691 177.691 177.826 -0.135 RESID 570 (K): CA 60.750 60.750 59.146 1.604 RESID 570 (K): CB 32.439 32.439 32.347 0.092 RESID 570 (K): H 8.889 8.889 8.310 0.579 RESID 571 (Y): N 119.628 119.628 118.104 1.524 RESID 571 (Y): HA 4.596 4.596 4.573 0.023 RESID 571 (Y): C 171.958 171.958 174.986 -3.028 RESID 571 (Y): CA 59.022 59.022 57.797 1.225 RESID 571 (Y): CB 38.970 38.970 38.027 0.943 RESID 571 (Y): H 7.557 7.557 8.100 -0.543 RESID 572 (H): N 108.692 108.692 115.181 -6.489 RESID 572 (H): HA 4.206 4.206 4.617 -0.411 RESID 572 (H): C 173.668 173.668 174.308 -0.640 RESID 572 (H): CA 58.880 58.880 56.718 2.163 RESID 572 (H): CB 28.164 28.164 31.290 -3.126 RESID 572 (H): H 7.583 7.583 7.763 -0.180 RESID 573 (I): N 117.585 117.585 120.379 -2.794 RESID 573 (I): HA 5.236 5.236 4.607 0.629 RESID 573 (I): C 175.634 175.634 175.036 0.598 RESID 573 (I): CA 59.501 59.501 60.334 -0.833 RESID 573 (I): CB 40.955 40.955 39.387 1.568 RESID 573 (I): H 7.283 7.283 7.284 -0.001 RESID 574 (G): N 111.783 111.783 113.442 -1.659 RESID 574 (G): C 173.914 173.914 174.677 -0.763 RESID 574 (G): CA 43.960 43.960 44.069 -0.109 RESID 574 (G): H 10.218 10.218 9.124 1.094 RESID 575 (D): N 120.537 120.537 121.500 -0.963 RESID 575 (D): HA 4.759 4.759 4.502 0.257 RESID 575 (D): C 174.756 174.756 175.430 -0.674 RESID 575 (D): CA 53.707 53.707 56.285 -2.578 RESID 575 (D): CB 41.029 41.029 41.897 -0.868 RESID 575 (D): H 8.361 8.361 8.787 -0.426 RESID 576 (E): N 114.270 114.270 114.182 0.088 RESID 576 (E): HA 4.472 4.472 4.491 -0.019 RESID 576 (E): CA 54.500 54.500 53.902 0.598 RESID 576 (E): CB 33.422 33.422 32.594 0.828 RESID 576 (E): H 7.266 7.266 7.823 -0.557 RESID 577 (I): N 120.961 120.961 120.966 -0.005 RESID 577 (I): HA 3.570 3.570 4.743 -1.173 RESID 577 (I): C 174.815 174.815 175.550 -0.735 RESID 577 (I): CA 62.347 62.347 59.933 2.414 RESID 577 (I): CB 38.390 38.390 36.913 1.478 RESID 577 (I): H 8.514 8.514 8.584 -0.070 RESID 578 (L): N 132.660 132.660 132.232 0.428 RESID 578 (L): HA 4.779 4.779 4.655 0.124 RESID 578 (L): C 174.161 174.161 175.431 -1.270 RESID 578 (L): CA 53.881 53.881 53.649 0.232 RESID 578 (L): CB 44.088 44.088 42.377 1.711 RESID 578 (L): H 7.973 7.973 8.984 -1.011 RESID 579 (V): N 118.506 118.506 120.076 -1.570 RESID 579 (V): HA 4.767 4.767 4.448 0.319 RESID 579 (V): C 178.415 178.415 177.129 1.286 RESID 579 (V): CA 59.505 59.505 60.945 -1.440 RESID 579 (V): CB 33.491 33.491 33.183 0.308 RESID 579 (V): H 7.968 7.968 7.846 0.122 RESID 580 (S): N 121.910 121.910 119.349 2.561 RESID 580 (S): HA 3.828 3.828 4.191 -0.363 RESID 580 (S): C 177.014 177.014 176.378 0.636 RESID 580 (S): CA 62.856 62.856 62.054 0.802 RESID 580 (S): CB 62.118 62.118 62.865 -0.747 RESID 580 (S): H 11.091 11.091 9.184 1.907 RESID 581 (G): N 107.507 107.507 107.259 0.248 RESID 581 (G): C 174.753 174.753 175.268 -0.515 RESID 581 (G): CA 45.933 45.933 45.544 0.389 RESID 581 (G): H 8.283 8.283 8.665 -0.382 RESID 582 (G): N 107.844 107.844 108.151 -0.307 RESID 582 (G): C 174.383 174.383 174.599 -0.216 RESID 582 (G): CA 44.437 44.437 44.248 0.189 RESID 582 (G): H 8.244 8.244 7.916 0.328 RESID 583 (I): N 120.981 120.981 123.122 -2.141 RESID 583 (I): HA 3.820 3.820 3.910 -0.090 RESID 583 (I): C 175.634 175.634 174.941 0.693 RESID 583 (I): CA 62.879 62.879 62.250 0.629 RESID 583 (I): CB 39.028 39.028 37.688 1.340 RESID 583 (I): H 7.307 7.307 7.060 0.247 RESID 584 (G): N 112.078 112.078 111.786 0.292 RESID 584 (G): C 173.113 173.113 173.202 -0.089 RESID 584 (G): CA 45.639 45.639 45.233 0.405 RESID 584 (G): H 7.953 7.953 7.909 0.044 RESID 585 (A): N 125.109 125.109 128.046 -2.937 RESID 585 (A): HA 4.312 4.312 3.982 0.330 RESID 585 (A): C 177.336 177.336 175.758 1.578 RESID 585 (A): CA 54.080 54.080 54.022 0.058 RESID 585 (A): CB 19.745 19.745 18.137 1.608 RESID 585 (A): H 8.295 8.295 8.443 -0.148 RESID 586 (L): N 118.488 118.488 118.988 -0.500 RESID 586 (L): HA 4.716 4.716 5.043 -0.327 RESID 586 (L): C 175.578 175.578 175.007 0.571 RESID 586 (L): CA 56.100 56.100 54.628 1.472 RESID 586 (L): CB 43.651 43.651 45.421 -1.770 RESID 586 (L): H 7.801 7.801 8.080 -0.279 RESID 587 (V): N 127.976 127.976 125.406 2.570 RESID 587 (V): HA 4.308 4.308 4.539 -0.231 RESID 587 (V): C 174.142 174.142 173.496 0.646 RESID 587 (V): CA 61.428 61.428 59.612 1.816 RESID 587 (V): CB 35.784 35.784 36.372 -0.588 RESID 587 (V): H 9.510 9.510 9.268 0.242 RESID 588 (R): N 125.359 125.359 127.945 -2.586 RESID 588 (R): HA 5.257 5.257 5.280 -0.023 RESID 588 (R): C 175.003 175.003 175.049 -0.046 RESID 588 (R): CA 54.807 54.807 54.194 0.613 RESID 588 (R): H 8.622 8.622 8.333 0.289 RESID 589 (L): N 127.862 127.862 125.838 2.024 RESID 589 (L): HA 4.572 4.572 4.694 -0.122 RESID 589 (L): C 174.955 174.955 175.717 -0.762 RESID 589 (L): CA 53.115 53.115 53.407 -0.292 RESID 589 (L): CB 46.021 46.021 45.735 0.286 RESID 589 (L): H 8.830 8.830 8.670 0.160 RESID 590 (K): N 129.215 129.215 126.722 2.493 RESID 590 (K): HA 4.062 4.062 4.615 -0.553 RESID 590 (K): C 174.635 174.635 177.129 -2.494 RESID 590 (K): CA 58.307 58.307 56.329 1.978 RESID 590 (K): CB 32.514 32.514 32.468 0.046 RESID 590 (K): H 9.429 9.429 8.890 0.539 RESID 591 (S): N 121.512 121.512 119.631 1.881 RESID 591 (S): HA 5.581 5.581 5.197 0.384 RESID 591 (S): C 178.007 178.007 175.791 2.216 RESID 591 (S): CA 58.234 58.234 56.773 1.461 RESID 591 (S): CB 67.287 67.287 65.534 1.753 RESID 591 (S): H 7.995 7.995 8.801 -0.806 RESID 592 (L): N 121.124 121.124 119.634 1.490 RESID 592 (L): HA 4.300 4.300 4.271 0.029 RESID 592 (L): C 178.518 178.518 178.783 -0.265 RESID 592 (L): CA 57.245 57.245 57.087 0.159 RESID 592 (L): CB 41.313 41.313 41.944 -0.631 RESID 592 (L): H 9.336 9.336 8.433 0.903 RESID 593 (Q): N 118.739 118.739 118.053 0.686 RESID 593 (Q): HA 4.249 4.249 4.115 0.134 RESID 593 (Q): C 176.082 176.082 177.146 -1.064 RESID 593 (Q): CA 56.540 56.540 57.609 -1.069 RESID 593 (Q): CB 27.654 27.654 29.629 -1.975 RESID 593 (Q): H 7.491 7.491 7.765 -0.274 RESID 594 (G): N 109.382 109.382 105.807 3.575 RESID 594 (G): C 174.393 174.393 173.611 0.782 RESID 594 (G): CA 45.457 45.457 44.665 0.792 RESID 594 (G): H 7.631 7.631 7.782 -0.151 RESID 595 (D): N 121.087 121.087 121.493 -0.406 RESID 595 (D): HA 4.863 4.863 4.785 0.078 RESID 595 (D): C 177.273 177.273 174.556 2.717 RESID 595 (D): CA 54.520 54.520 53.319 1.201 RESID 595 (D): CB 41.277 41.277 42.915 -1.638 RESID 595 (D): H 8.650 8.650 8.232 0.418 RESID 596 (K): N 119.713 119.713 117.748 1.965 RESID 596 (K): HA 5.025 5.025 4.811 0.214 RESID 596 (K): C 176.566 176.566 175.768 0.798 RESID 596 (K): CA 56.274 56.274 54.919 1.355 RESID 596 (K): CB 33.771 33.771 34.135 -0.364 RESID 596 (K): H 9.028 9.028 8.516 0.512 RESID 597 (L): N 125.754 125.754 125.778 -0.024 RESID 597 (L): HA 4.398 4.398 4.909 -0.511 RESID 597 (L): C 176.144 176.144 176.981 -0.837 RESID 597 (L): CA 53.899 53.899 53.801 0.098 RESID 597 (L): CB 45.148 45.148 42.127 3.021 RESID 597 (L): H 9.336 9.336 9.204 0.132 RESID 598 (E): N 121.101 121.101 125.765 -4.664 RESID 598 (E): HA 4.662 4.662 4.362 0.300 RESID 598 (E): C 175.132 175.132 175.881 -0.749 RESID 598 (E): CA 55.714 55.714 55.862 -0.148 RESID 598 (E): CB 30.542 30.542 29.126 1.416 RESID 598 (E): H 8.368 8.368 8.917 -0.549 RESID 599 (V): N 130.595 130.595 128.192 2.403 RESID 599 (V): HA 5.046 5.046 4.486 0.560 RESID 599 (V): C 173.759 173.759 175.285 -1.526 RESID 599 (V): CA 61.081 61.081 61.971 -0.890 RESID 599 (V): CB 32.873 32.873 32.237 0.636 RESID 599 (V): H 9.337 9.337 8.585 0.752 RESID 600 (S): N 119.887 119.887 124.224 -4.337 RESID 600 (S): HA 4.943 4.943 5.008 -0.065 RESID 600 (S): C 171.934 171.934 172.675 -0.741 RESID 600 (S): CA 56.540 56.540 56.634 -0.094 RESID 600 (S): CB 67.405 67.405 65.882 1.522 RESID 600 (S): H 9.033 9.033 8.839 0.194 RESID 601 (L): N 123.007 123.007 124.537 -1.530 RESID 601 (L): HA 5.047 5.047 5.185 -0.138 RESID 601 (L): C 175.767 175.767 174.725 1.042 RESID 601 (L): CA 54.324 54.324 54.567 -0.243 RESID 601 (L): CB 45.374 45.374 45.364 0.010 RESID 601 (L): H 7.930 7.930 8.180 -0.250 RESID 602 (K): N 126.480 126.480 124.801 1.679 RESID 602 (K): HA 4.457 4.457 4.584 -0.127 RESID 602 (K): CA 55.707 55.707 55.977 -0.271 RESID 602 (K): CB 35.032 35.032 34.954 0.078 RESID 602 (K): H 8.335 8.335 8.925 -0.590 RESID 603 (N): HA 4.296 4.296 4.437 -0.141 RESID 603 (N): C 174.156 174.156 174.642 -0.486 RESID 603 (N): CA 54.724 54.724 54.044 0.680 RESID 603 (N): CB 37.168 37.168 36.699 0.469 RESID 604 (N): N 108.763 108.763 112.041 -3.278 RESID 604 (N): HA 4.167 4.167 4.321 -0.154 RESID 604 (N): C 173.754 173.754 173.721 0.033 RESID 604 (N): CA 55.146 55.146 54.310 0.836 RESID 604 (N): CB 38.249 38.249 38.378 -0.129 RESID 604 (N): H 8.682 8.682 8.394 0.288 RESID 605 (V): N 121.612 121.612 120.802 0.810 RESID 605 (V): HA 4.285 4.285 4.203 0.082 RESID 605 (V): C 176.332 176.332 175.673 0.659 RESID 605 (V): CA 62.112 62.112 61.090 1.022 RESID 605 (V): CB 34.425 34.425 31.831 2.594 RESID 605 (V): H 7.906 7.906 7.715 0.191 RESID 606 (V): N 133.233 133.233 130.132 3.101 RESID 606 (V): HA 4.615 4.615 4.864 -0.249 RESID 606 (V): C 174.697 174.697 176.221 -1.524 RESID 606 (V): CA 61.712 61.712 62.596 -0.884 RESID 606 (V): CB 32.254 32.254 32.929 -0.675 RESID 606 (V): H 9.422 9.422 8.689 0.733 RESID 607 (S): N 120.829 120.829 120.604 0.225 RESID 607 (S): HA 5.360 5.360 5.351 0.009 RESID 607 (S): C 171.938 171.938 172.935 -0.997 RESID 607 (S): CA 57.031 57.031 57.005 0.026 RESID 607 (S): CB 66.490 66.490 66.666 -0.176 RESID 607 (S): H 9.113 9.113 9.047 0.066 RESID 608 (V): N 121.130 121.130 120.832 0.298 RESID 608 (V): HA 4.797 4.797 4.337 0.460 RESID 608 (V): C 173.930 173.930 174.026 -0.096 RESID 608 (V): CA 57.351 57.351 60.632 -3.281 RESID 608 (V): CB 33.964 33.964 33.578 0.387 RESID 608 (V): H 9.120 9.120 9.093 0.027 RESID 609 (N): N 128.284 128.284 127.078 1.206 RESID 609 (N): HA 4.271 4.271 4.355 -0.084 RESID 609 (N): C 175.369 175.369 174.921 0.448 RESID 609 (N): CA 54.004 54.004 54.423 -0.419 RESID 609 (N): CB 35.927 35.927 36.452 -0.525 RESID 609 (N): H 9.777 9.777 8.707 1.070 RESID 610 (K): N 107.711 107.711 109.356 -1.645 RESID 610 (K): HA 3.660 3.660 3.988 -0.328 RESID 610 (K): C 175.573 175.573 175.870 -0.297 RESID 610 (K): CA 58.404 58.404 57.936 0.468 RESID 610 (K): CB 30.549 30.549 31.010 -0.461 RESID 610 (K): H 8.290 8.290 8.235 0.055 RESID 611 (E): N 125.822 125.822 120.253 5.569 RESID 611 (E): HA 4.763 4.763 4.783 -0.020 RESID 611 (E): CA 52.981 52.981 53.486 -0.505 RESID 611 (E): CB 29.509 29.509 30.221 -0.712 RESID 611 (E): H 8.595 8.595 7.526 1.069 RESID 612 (P): HA 4.682 4.682 4.728 -0.046 RESID 612 (P): C 177.310 177.310 175.948 1.362 RESID 612 (P): CA 62.649 62.649 62.510 0.139 RESID 612 (P): CB 32.139 32.139 32.278 -0.139 RESID 613 (V): N 124.773 124.773 122.213 2.560 RESID 613 (V): HA 4.274 4.274 4.158 0.116 RESID 613 (V): C 176.558 176.558 176.153 0.405 RESID 613 (V): CA 62.350 62.350 61.483 0.868 RESID 613 (V): CB 32.473 32.473 32.297 0.176 RESID 613 (V): H 9.214 9.214 8.647 0.567 RESID 614 (A): N 132.583 132.583 131.153 1.430 RESID 614 (A): HA 4.321 4.321 4.431 -0.110 RESID 614 (A): C 178.354 178.354 177.108 1.246 RESID 614 (A): CA 53.995 53.995 53.196 0.799 RESID 614 (A): CB 19.616 19.616 20.055 -0.439 RESID 614 (A): H 8.935 8.935 9.124 -0.189 RESID 615 (E): N 115.172 115.172 118.294 -3.122 RESID 615 (E): HA 4.866 4.866 4.795 0.071 RESID 615 (E): CA 53.432 53.432 52.873 0.559 RESID 615 (E): CB 31.554 31.554 31.416 0.138 RESID 615 (E): H 6.867 6.867 7.902 -1.035 RESID 616 (P): HA 5.651 5.651 4.687 0.964 RESID 616 (P): C 177.099 177.099 176.889 0.210 RESID 616 (P): CA 61.960 61.960 63.357 -1.397 RESID 616 (P): CB 33.618 33.618 32.538 1.080 RESID 617 (D): N 114.290 114.290 116.257 -1.967 RESID 617 (D): HA 3.881 3.881 4.237 -0.356 RESID 617 (D): C 174.967 174.967 175.889 -0.922 RESID 617 (D): CA 54.921 54.921 55.382 -0.461 RESID 617 (D): CB 37.857 37.857 40.599 -2.742 RESID 617 (D): H 9.727 9.727 7.925 1.802 RESID 618 (I): N 121.048 121.048 120.486 0.562 RESID 618 (I): HA 4.037 4.037 4.160 -0.123 RESID 618 (I): C 175.869 175.869 175.149 0.720 RESID 618 (I): CA 62.807 62.807 60.398 2.409 RESID 618 (I): CB 36.618 36.618 37.092 -0.474 RESID 618 (I): H 8.750 8.750 7.640 1.110 RESID 619 (M): N 125.674 125.674 126.550 -0.876 RESID 619 (M): HA 4.601 4.601 4.481 0.120 RESID 619 (M): C 174.817 174.817 175.452 -0.635 RESID 619 (M): CA 54.936 54.936 55.319 -0.383 RESID 619 (M): CB 31.313 31.313 33.556 -2.243 RESID 619 (M): H 8.080 8.080 8.042 0.038 RESID 620 (A): N 122.849 122.849 124.773 -1.924 RESID 620 (A): HA 4.902 4.902 4.688 0.214 RESID 620 (A): C 177.908 177.908 176.704 1.204 RESID 620 (A): CA 49.986 49.986 50.477 -0.492 RESID 620 (A): CB 23.115 23.115 21.455 1.660 RESID 620 (A): H 8.377 8.377 8.729 -0.352 RESID 621 (T): N 111.104 111.104 112.941 -1.837 RESID 621 (T): HA 4.051 4.051 4.256 -0.205 RESID 621 (T): C 176.320 176.320 174.887 1.433 RESID 621 (T): CA 64.524 64.524 64.350 0.174 RESID 621 (T): CB 68.391 68.391 68.659 -0.268 RESID 621 (T): H 9.183 9.183 8.510 0.673 RESID 622 (N): N 117.445 117.445 116.188 1.257 RESID 622 (N): HA 5.030 5.030 4.830 0.200 RESID 622 (N): C 173.263 173.263 174.057 -0.794 RESID 622 (N): CA 51.203 51.203 52.805 -1.602 RESID 622 (N): CB 37.076 37.076 39.707 -2.631 RESID 622 (N): H 7.969 7.969 8.019 -0.050 RESID 623 (G): N 102.705 102.705 107.587 -4.882 RESID 623 (G): C 169.925 169.925 171.805 -1.880 RESID 623 (G): CA 46.709 46.709 45.261 1.448 RESID 623 (G): H 6.921 6.921 7.273 -0.352 RESID 624 (V): N 119.913 119.913 119.087 0.826 RESID 624 (V): HA 4.877 4.877 4.697 0.180 RESID 624 (V): C 170.887 170.887 173.108 -2.221 RESID 624 (V): CA 58.527 58.527 59.518 -0.991 RESID 624 (V): CB 34.967 34.967 35.590 -0.623 RESID 624 (V): H 8.485 8.485 8.748 -0.263 RESID 625 (V): N 127.599 127.599 126.536 1.063 RESID 625 (V): HA 4.619 4.619 5.047 -0.428 RESID 625 (V): C 172.882 172.882 174.300 -1.418 RESID 625 (V): CA 60.534 60.534 59.838 0.696 RESID 625 (V): CB 34.184 34.184 34.757 -0.573 RESID 625 (V): H 9.106 9.106 8.915 0.191 RESID 626 (H): N 124.292 124.292 123.954 0.338 RESID 626 (H): HA 5.494 5.494 5.033 0.461 RESID 626 (H): C 175.629 175.629 174.881 0.748 RESID 626 (H): CA 53.247 53.247 54.113 -0.866 RESID 626 (H): CB 34.369 34.369 32.390 1.979 RESID 626 (H): H 8.754 8.754 8.714 0.040 RESID 627 (V): N 124.493 124.493 127.147 -2.654 RESID 627 (V): HA 4.512 4.512 4.458 0.054 RESID 627 (V): C 176.349 176.349 175.561 0.788 RESID 627 (V): CA 64.730 64.730 64.182 0.548 RESID 627 (V): CB 32.980 32.980 31.715 1.265 RESID 627 (V): H 8.812 8.812 9.031 -0.219 RESID 628 (I): N 121.077 121.077 122.075 -0.998 RESID 628 (I): HA 5.118 5.118 4.872 0.246 RESID 628 (I): C 175.190 175.190 176.494 -1.304 RESID 628 (I): CA 60.217 60.217 59.379 0.838 RESID 628 (I): CB 42.539 42.539 40.992 1.547 RESID 628 (I): H 8.629 8.629 9.098 -0.469 RESID 629 (T): N 108.406 108.406 111.642 -3.236 RESID 629 (T): HA 4.671 4.671 4.400 0.271 RESID 629 (T): C 172.980 172.980 174.149 -1.169 RESID 629 (T): CA 61.381 61.381 62.493 -1.112 RESID 629 (T): CB 68.784 68.784 69.535 -0.752 RESID 629 (T): H 9.368 9.368 8.586 0.782 RESID 630 (N): N 117.533 117.533 117.117 0.416 RESID 630 (N): HA 4.754 4.754 5.041 -0.287 RESID 630 (N): C 172.493 172.493 173.774 -1.281 RESID 630 (N): CA 52.575 52.575 52.289 0.286 RESID 630 (N): CB 43.079 43.079 42.426 0.653 RESID 630 (N): H 7.355 7.355 7.673 -0.318 RESID 631 (V): N 117.886 117.886 121.555 -3.669 RESID 631 (V): HA 3.914 3.914 4.500 -0.586 RESID 631 (V): C 176.909 176.909 175.264 1.645 RESID 631 (V): CA 62.424 62.424 61.223 1.201 RESID 631 (V): CB 32.453 32.453 33.892 -1.439 RESID 631 (V): H 8.087 8.087 8.414 -0.327 RESID 632 (L): N 130.948 130.948 124.571 6.377 RESID 632 (L): HA 4.220 4.220 4.817 -0.597 RESID 632 (L): CA 55.468 55.468 53.915 1.553 RESID 632 (L): H 10.937 10.937 8.592 2.345 RESID 633 (Q): N 118.157 118.157 121.589 -3.432 RESID 633 (Q): HA 4.361 4.361 4.584 -0.223 RESID 633 (Q): CA 55.043 55.043 55.243 -0.200 RESID 633 (Q): CB 31.449 31.449 31.378 0.071 RESID 633 (Q): H 7.992 7.992 8.574 -0.582 N HA C CA CB H RESID 503 (G): 1.019 ----- 0.378 0.614 ----- -0.095 RESID 504 (T): -0.340 -0.237 -0.192 1.687 1.748 1.074 RESID 505 (V): -2.375 -0.387 -0.704 -0.444 0.346 0.768 RESID 506 (M): -4.547 0.286 0.436 -2.065 -0.926 -0.726 RESID 507 (D): 0.905 -0.126 1.344 0.403 -0.150 -0.283 RESID 508 (V): 1.483 -0.144 1.398 -0.866 -0.101 -0.064 RESID 509 (L): -0.610 -0.379 -0.651 -0.085 0.317 -0.166 RESID 510 (K): -5.730 -0.199 -0.306 0.056 0.346 0.052 RESID 511 (G): -2.224 ----- -1.302 0.610 ----- -0.336 RESID 512 (D): -0.337 0.266 ----- -0.572 1.112 -0.328 RESID 513 (N): ----- -0.036 0.196 0.325 -0.772 ----- RESID 514 (R): 2.582 -0.107 0.020 0.143 1.139 0.065 RESID 515 (F): -3.838 0.678 0.151 1.053 -1.029 0.269 RESID 516 (S): -2.008 -0.157 2.460 0.313 -1.117 -0.207 RESID 517 (M): 3.832 -0.318 -0.375 2.711 0.552 1.269 RESID 518 (L): 2.230 -0.226 0.320 0.160 -0.596 0.570 RESID 519 (V): -0.072 -0.203 -0.023 1.102 0.431 0.910 RESID 520 (A): 1.682 0.170 1.459 0.087 -0.229 0.008 RESID 521 (A): 0.995 -0.067 -1.110 0.042 -0.311 0.903 RESID 522 (I): 1.262 -0.186 0.319 0.658 0.853 0.729 RESID 523 (Q): -2.068 0.107 1.070 0.115 -0.660 -0.479 RESID 524 (S): 1.015 ----- -0.489 0.517 0.144 0.030 RESID 525 (A): -0.801 -0.161 -1.313 0.062 1.143 0.815 RESID 526 (G): -1.276 ----- 1.149 0.626 ----- -0.073 RESID 527 (L): -0.973 0.143 -1.968 0.413 4.705 0.219 RESID 528 (T): 1.003 -0.319 -0.425 -0.690 0.240 -0.701 RESID 529 (E): -0.550 -0.117 1.519 0.907 -0.298 -0.044 RESID 530 (T): 0.796 -0.441 -0.476 1.668 -0.024 0.458 RESID 531 (L): -4.563 -0.017 -1.557 -1.012 -0.301 -0.946 RESID 532 (N): 3.225 0.216 -0.153 -0.740 2.583 -0.275 RESID 533 (R): 0.056 -0.025 0.473 1.570 -0.255 -0.012 RESID 534 (E): -0.262 -0.194 0.479 1.829 -0.545 0.126 RESID 535 (G): 2.656 ----- -1.565 0.476 ----- -0.365 RESID 536 (V): -3.025 -0.409 -0.757 -1.334 -0.294 -0.507 RESID 537 (Y): -6.159 0.040 1.143 0.518 0.269 -0.559 RESID 538 (T): -4.031 -0.026 -0.577 -0.278 1.790 -0.770 RESID 539 (V): -1.168 -0.265 -0.655 -0.060 1.049 -0.009 RESID 540 (F): 0.455 0.505 -1.760 0.181 -1.106 -0.038 RESID 541 (A): -3.835 -0.260 ----- 0.260 3.546 -0.259 RESID 542 (P): ----- -0.253 0.458 -1.148 -1.035 ----- RESID 543 (T): -2.315 -0.267 0.365 0.639 1.349 -0.622 RESID 544 (N): 0.989 0.193 0.966 0.581 -1.365 0.321 RESID 545 (E): -1.094 -0.296 1.997 2.269 -0.166 0.569 RESID 546 (A): 0.234 -0.266 0.711 0.618 0.495 0.268 RESID 547 (F): -1.445 0.039 3.006 2.676 0.744 0.194 RESID 548 (R): 1.413 ----- -0.268 1.551 -0.101 0.105 RESID 549 (A): -3.052 -0.060 0.958 -0.335 -1.093 -0.372 RESID 550 (L): -2.174 -0.081 ----- 0.388 -1.044 -0.285 RESID 551 (P): ----- 0.068 ----- -0.233 -0.186 ----- RESID 552 (P): ----- 0.224 ----- -0.126 0.147 ----- RESID 553 (R): ----- ----- 0.560 -0.898 -0.289 ----- RESID 554 (E): 1.625 0.479 ----- -1.112 0.298 -0.032 RESID 555 (W): -0.373 0.317 -1.813 -1.984 0.520 -0.371 RESID 556 (S): -3.960 0.015 1.268 0.210 ----- -0.395 RESID 557 (R): 3.269 ----- ----- 2.235 0.510 0.091 RESID 558 (L): 0.520 -0.042 -0.729 0.782 0.698 0.458 RESID 559 (L): -0.691 -0.448 0.632 0.771 1.170 0.031 RESID 560 (G): -4.530 ----- -0.752 -0.227 ----- -0.180 RESID 561 (D): 2.567 0.047 -1.905 -0.308 -2.057 0.095 RESID 562 (A): -2.170 -0.174 1.088 0.616 -0.089 -0.377 RESID 563 (K): -0.866 0.098 0.149 0.034 0.463 0.290 RESID 564 (E): 1.498 0.113 0.870 0.154 0.047 -0.305 RESID 565 (L): -0.741 0.217 0.484 0.365 -0.361 0.634 RESID 566 (A): -1.917 0.131 -0.401 0.531 0.184 -0.097 RESID 567 (N): -1.592 0.027 ----- 1.087 0.350 -0.156 RESID 568 (I): -0.514 0.205 1.174 0.557 1.269 0.333 RESID 569 (L): -0.989 0.237 0.422 0.941 0.591 0.394 RESID 570 (K): -3.049 -0.109 -0.135 1.604 0.092 0.579 RESID 571 (Y): 1.524 0.023 -3.028 1.225 0.943 -0.543 RESID 572 (H): -6.489 -0.411 -0.640 2.163 -3.126 -0.180 RESID 573 (I): -2.794 0.629 0.598 -0.833 1.568 -0.001 RESID 574 (G): -1.659 ----- -0.763 -0.109 ----- 1.094 RESID 575 (D): -0.963 0.257 -0.674 -2.578 -0.868 -0.426 RESID 576 (E): 0.088 -0.019 ----- 0.598 0.828 -0.557 RESID 577 (I): -0.005 -1.173 -0.735 2.414 1.478 -0.070 RESID 578 (L): 0.428 0.124 -1.270 0.232 1.711 -1.011 RESID 579 (V): -1.570 0.319 1.286 -1.440 0.308 0.122 RESID 580 (S): 2.561 -0.363 0.636 0.802 -0.747 1.907 RESID 581 (G): 0.248 ----- -0.515 0.389 ----- -0.382 RESID 582 (G): -0.307 ----- -0.216 0.189 ----- 0.328 RESID 583 (I): -2.141 -0.090 0.693 0.629 1.340 0.247 RESID 584 (G): 0.292 ----- -0.089 0.405 ----- 0.044 RESID 585 (A): -2.937 0.330 1.578 0.058 1.608 -0.148 RESID 586 (L): -0.500 -0.327 0.571 1.472 -1.770 -0.279 RESID 587 (V): 2.570 -0.231 0.646 1.816 -0.588 0.242 RESID 588 (R): -2.586 -0.023 -0.046 0.613 ----- 0.289 RESID 589 (L): 2.024 -0.122 -0.762 -0.292 0.286 0.160 RESID 590 (K): 2.493 -0.553 -2.494 1.978 0.046 0.539 RESID 591 (S): 1.881 0.384 2.216 1.461 1.753 -0.806 RESID 592 (L): 1.490 0.029 -0.265 0.159 -0.631 0.903 RESID 593 (Q): 0.686 0.134 -1.064 -1.069 -1.975 -0.274 RESID 594 (G): 3.575 ----- 0.782 0.792 ----- -0.151 RESID 595 (D): -0.406 0.078 2.717 1.201 -1.638 0.418 RESID 596 (K): 1.965 0.214 0.798 1.355 -0.364 0.512 RESID 597 (L): -0.024 -0.511 -0.837 0.098 3.021 0.132 RESID 598 (E): -4.664 0.300 -0.749 -0.148 1.416 -0.549 RESID 599 (V): 2.403 0.560 -1.526 -0.890 0.636 0.752 RESID 600 (S): -4.337 -0.065 -0.741 -0.094 1.522 0.194 RESID 601 (L): -1.530 -0.138 1.042 -0.243 0.010 -0.250 RESID 602 (K): 1.679 -0.127 ----- -0.271 0.078 -0.590 RESID 603 (N): ----- -0.141 -0.486 0.680 0.469 ----- RESID 604 (N): -3.278 -0.154 0.033 0.836 -0.129 0.288 RESID 605 (V): 0.810 0.082 0.659 1.022 2.594 0.191 RESID 606 (V): 3.101 -0.249 -1.524 -0.884 -0.675 0.733 RESID 607 (S): 0.225 0.009 -0.997 0.026 -0.176 0.066 RESID 608 (V): 0.298 0.460 -0.096 -3.281 0.387 0.027 RESID 609 (N): 1.206 -0.084 0.448 -0.419 -0.525 1.070 RESID 610 (K): -1.645 -0.328 -0.297 0.468 -0.461 0.055 RESID 611 (E): 5.569 -0.020 ----- -0.505 -0.712 1.069 RESID 612 (P): ----- -0.046 1.362 0.139 -0.139 ----- RESID 613 (V): 2.560 0.116 0.405 0.868 0.176 0.567 RESID 614 (A): 1.430 -0.110 1.246 0.799 -0.439 -0.189 RESID 615 (E): -3.122 0.071 ----- 0.559 0.138 -1.035 RESID 616 (P): ----- 0.964 0.210 -1.397 1.080 ----- RESID 617 (D): -1.967 -0.356 -0.922 -0.461 -2.742 1.802 RESID 618 (I): 0.562 -0.123 0.720 2.409 -0.474 1.110 RESID 619 (M): -0.876 0.120 -0.635 -0.383 -2.243 0.038 RESID 620 (A): -1.924 0.214 1.204 -0.492 1.660 -0.352 RESID 621 (T): -1.837 -0.205 1.433 0.174 -0.268 0.673 RESID 622 (N): 1.257 0.200 -0.794 -1.602 -2.631 -0.050 RESID 623 (G): -4.882 ----- -1.880 1.448 ----- -0.352 RESID 624 (V): 0.826 0.180 -2.221 -0.991 -0.623 -0.263 RESID 625 (V): 1.063 -0.428 -1.418 0.696 -0.573 0.191 RESID 626 (H): 0.338 0.461 0.748 -0.866 1.979 0.040 RESID 627 (V): -2.654 0.054 0.788 0.548 1.265 -0.219 RESID 628 (I): -0.998 0.246 -1.304 0.838 1.547 -0.469 RESID 629 (T): -3.236 0.271 -1.169 -1.112 -0.752 0.782 RESID 630 (N): 0.416 -0.287 -1.281 0.286 0.653 -0.318 RESID 631 (V): -3.669 -0.586 1.645 1.201 -1.439 -0.327 RESID 632 (L): 6.377 -0.597 ----- 1.553 ----- 2.345 RESID 633 (Q): -3.432 -0.223 ----- -0.200 0.071 -0.582 DATA CS_STAT_INFO N RMS: 2.438 ppm Count: 123 Average Difference: 0.483 +/- 2.399 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 138 Average Difference: 0.018 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 118 Average Difference: -0.006 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 132 Average Difference: -0.287 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 118 Average Difference: -0.169 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 123 Average Difference: -0.087 +/- 0.576 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.861 175.861 175.159 0.702 RESID 502 (M): CA 55.905 55.905 56.121 -0.216 RESID 502 (M): CB 34.158 34.158 32.215 1.942 RESID 503 (G): N 111.094 111.094 102.260 8.834 RESID 503 (G): C 173.998 173.998 172.834 1.164 RESID 503 (G): CA 44.482 44.482 45.145 -0.663 RESID 503 (G): H 8.376 8.376 7.586 0.790 RESID 504 (T): N 111.539 111.539 112.533 -0.994 RESID 504 (T): HA 4.440 4.440 4.834 -0.394 RESID 504 (T): C 176.360 176.360 176.294 0.066 RESID 504 (T): CA 61.986 61.986 60.119 1.867 RESID 504 (T): CB 73.034 73.034 71.494 1.540 RESID 504 (T): H 9.233 9.233 8.689 0.544 RESID 505 (V): N 118.212 118.212 120.850 -2.638 RESID 505 (V): HA 3.250 3.250 3.618 -0.368 RESID 505 (V): C 177.264 177.264 178.026 -0.762 RESID 505 (V): CA 67.200 67.200 67.479 -0.279 RESID 505 (V): CB 31.657 31.657 31.361 0.296 RESID 505 (V): H 9.918 9.918 9.263 0.655 RESID 506 (M): N 114.107 114.107 117.476 -3.369 RESID 506 (M): HA 4.361 4.361 4.130 0.231 RESID 506 (M): C 178.097 178.097 178.395 -0.298 RESID 506 (M): CA 56.075 56.075 57.716 -1.641 RESID 506 (M): CB 30.910 30.910 31.301 -0.391 RESID 506 (M): H 6.975 6.975 7.636 -0.661 RESID 507 (D): N 120.374 120.374 120.644 -0.270 RESID 507 (D): HA 4.255 4.255 4.420 -0.165 RESID 507 (D): C 179.824 179.824 178.875 0.949 RESID 507 (D): CA 58.088 58.088 57.738 0.350 RESID 507 (D): CB 40.526 40.526 40.942 -0.416 RESID 507 (D): H 7.430 7.430 7.613 -0.183 RESID 508 (V): N 121.326 121.326 121.194 0.132 RESID 508 (V): HA 3.567 3.567 3.546 0.021 RESID 508 (V): C 179.115 179.115 178.024 1.091 RESID 508 (V): CA 66.131 66.131 66.838 -0.707 RESID 508 (V): CB 31.666 31.666 31.788 -0.122 RESID 508 (V): H 8.174 8.174 8.403 -0.229 RESID 509 (L): N 117.258 117.258 117.989 -0.731 RESID 509 (L): HA 4.039 4.039 4.283 -0.244 RESID 509 (L): C 179.091 179.091 178.745 0.346 RESID 509 (L): CA 57.372 57.372 58.071 -0.699 RESID 509 (L): CB 41.839 41.839 40.918 0.921 RESID 509 (L): H 7.896 7.896 7.787 0.109 RESID 510 (K): N 114.824 114.824 118.406 -3.582 RESID 510 (K): HA 3.959 3.959 4.043 -0.084 RESID 510 (K): C 178.021 178.021 178.174 -0.153 RESID 510 (K): CA 59.047 59.047 59.047 -0.000 RESID 510 (K): CB 32.771 32.771 32.285 0.486 RESID 510 (K): H 8.377 8.377 7.975 0.402 RESID 511 (G): N 104.574 104.574 107.052 -2.478 RESID 511 (G): C 172.564 172.564 174.101 -1.537 RESID 511 (G): CA 45.442 45.442 44.772 0.670 RESID 511 (G): H 7.590 7.590 7.741 -0.151 RESID 512 (D): N 120.194 120.194 121.099 -0.905 RESID 512 (D): HA 4.992 4.992 4.610 0.382 RESID 512 (D): CA 52.469 52.469 53.661 -1.192 RESID 512 (D): CB 43.985 43.985 42.981 1.004 RESID 512 (D): H 7.074 7.074 8.023 -0.949 RESID 513 (N): HA 4.447 4.447 4.462 -0.015 RESID 513 (N): C 176.709 176.709 176.670 0.039 RESID 513 (N): CA 55.819 55.819 55.025 0.794 RESID 513 (N): CB 38.100 38.100 38.790 -0.690 RESID 514 (R): N 118.980 118.980 118.828 0.152 RESID 514 (R): HA 4.139 4.139 4.326 -0.187 RESID 514 (R): C 176.109 176.109 177.499 -1.390 RESID 514 (R): CA 58.061 58.061 56.790 1.271 RESID 514 (R): CB 30.691 30.691 29.662 1.029 RESID 514 (R): H 8.573 8.573 8.410 0.163 RESID 515 (F): N 113.150 113.150 116.460 -3.310 RESID 515 (F): HA 5.793 5.793 5.063 0.730 RESID 515 (F): C 176.420 176.420 176.369 0.051 RESID 515 (F): CA 55.966 55.966 55.145 0.821 RESID 515 (F): CB 38.644 38.644 37.643 1.001 RESID 515 (F): H 7.592 7.592 7.549 0.043 RESID 516 (S): N 116.649 116.649 117.680 -1.031 RESID 516 (S): HA 4.062 4.062 4.228 -0.166 RESID 516 (S): C 178.631 178.631 176.239 2.392 RESID 516 (S): CA 62.695 62.695 61.622 1.073 RESID 516 (S): CB 62.147 62.147 63.303 -1.156 RESID 516 (S): H 7.527 7.527 7.632 -0.105 RESID 517 (M): N 124.591 124.591 121.533 3.058 RESID 517 (M): HA 4.122 4.122 4.408 -0.286 RESID 517 (M): C 177.503 177.503 177.468 0.035 RESID 517 (M): CA 59.707 59.707 57.581 2.126 RESID 517 (M): CB 32.304 32.304 32.254 0.050 RESID 517 (M): H 9.271 9.271 8.218 1.053 RESID 518 (L): N 123.039 123.039 120.784 2.255 RESID 518 (L): HA 3.893 3.893 4.022 -0.129 RESID 518 (L): C 178.414 178.414 177.877 0.537 RESID 518 (L): CA 58.118 58.118 58.001 0.117 RESID 518 (L): CB 41.221 41.221 41.765 -0.544 RESID 518 (L): H 8.587 8.587 7.993 0.594 RESID 519 (V): N 118.518 118.518 119.503 -0.985 RESID 519 (V): HA 3.322 3.322 3.584 -0.262 RESID 519 (V): C 178.032 178.032 177.994 0.038 RESID 519 (V): CA 67.874 67.874 67.148 0.726 RESID 519 (V): CB 31.600 31.600 30.956 0.645 RESID 519 (V): H 9.070 9.070 7.953 1.117 RESID 520 (A): N 122.534 122.534 120.884 1.650 RESID 520 (A): HA 4.165 4.165 3.865 0.300 RESID 520 (A): C 180.604 180.604 178.876 1.728 RESID 520 (A): CA 55.125 55.125 54.894 0.231 RESID 520 (A): CB 17.702 17.702 18.030 -0.328 RESID 520 (A): H 7.594 7.594 7.628 -0.034 RESID 521 (A): N 123.185 123.185 122.333 0.852 RESID 521 (A): HA 3.945 3.945 4.004 -0.059 RESID 521 (A): C 178.468 178.468 179.605 -1.137 RESID 521 (A): CA 54.905 54.905 54.946 -0.041 RESID 521 (A): CB 17.956 17.956 18.363 -0.407 RESID 521 (A): H 8.549 8.549 7.793 0.756 RESID 522 (I): N 120.269 120.269 118.547 1.722 RESID 522 (I): HA 3.275 3.275 3.475 -0.200 RESID 522 (I): C 178.024 178.024 177.739 0.285 RESID 522 (I): CA 66.015 66.015 65.271 0.744 RESID 522 (I): CB 38.407 38.407 37.402 1.005 RESID 522 (I): H 8.963 8.963 8.200 0.763 RESID 523 (Q): N 118.677 118.677 121.191 -2.514 RESID 523 (Q): HA 4.169 4.169 4.039 0.130 RESID 523 (Q): C 180.200 180.200 179.227 0.973 RESID 523 (Q): CA 58.567 58.567 59.004 -0.437 RESID 523 (Q): CB 27.611 27.611 28.332 -0.721 RESID 523 (Q): H 7.976 7.976 8.576 -0.600 RESID 524 (S): N 117.810 117.810 115.850 1.960 RESID 524 (S): C 175.679 175.679 175.439 0.240 RESID 524 (S): CA 62.046 62.046 61.097 0.949 RESID 524 (S): CB 63.015 63.015 62.939 0.076 RESID 524 (S): H 8.311 8.311 8.165 0.146 RESID 525 (A): N 119.017 119.017 120.075 -1.058 RESID 525 (A): HA 4.307 4.307 4.372 -0.065 RESID 525 (A): C 176.838 176.838 177.612 -0.774 RESID 525 (A): CA 52.205 52.205 51.837 0.368 RESID 525 (A): CB 19.912 19.912 18.971 0.941 RESID 525 (A): H 8.322 8.322 7.269 1.053 RESID 526 (G): N 105.650 105.650 106.577 -0.927 RESID 526 (G): C 176.606 176.606 175.098 1.508 RESID 526 (G): CA 46.361 46.361 45.614 0.747 RESID 526 (G): H 7.749 7.749 7.926 -0.177 RESID 527 (L): N 118.441 118.441 117.885 0.556 RESID 527 (L): HA 4.452 4.452 4.660 -0.208 RESID 527 (L): C 175.786 175.786 177.717 -1.931 RESID 527 (L): CA 54.774 54.774 54.027 0.747 RESID 527 (L): CB 45.162 45.162 41.654 3.507 RESID 527 (L): H 8.100 8.100 7.761 0.339 RESID 528 (T): N 117.975 117.975 115.929 2.046 RESID 528 (T): HA 3.539 3.539 3.861 -0.322 RESID 528 (T): C 175.468 175.468 176.203 -0.735 RESID 528 (T): CA 66.819 66.819 67.120 -0.300 RESID 528 (T): CB 68.696 68.696 68.156 0.539 RESID 528 (T): H 7.584 7.584 8.160 -0.576 RESID 529 (E): N 117.727 117.727 119.012 -1.285 RESID 529 (E): HA 3.986 3.986 4.147 -0.161 RESID 529 (E): C 179.348 179.348 177.352 1.996 RESID 529 (E): CA 59.738 59.738 58.718 1.020 RESID 529 (E): CB 28.596 28.596 28.787 -0.191 RESID 529 (E): H 8.304 8.304 8.481 -0.177 RESID 530 (T): N 116.063 116.063 113.763 2.300 RESID 530 (T): HA 3.758 3.758 4.166 -0.408 RESID 530 (T): C 175.858 175.858 175.627 0.231 RESID 530 (T): CA 67.207 67.207 65.325 1.883 RESID 530 (T): CB 69.145 69.145 69.105 0.040 RESID 530 (T): H 7.698 7.698 7.719 -0.021 RESID 531 (L): N 116.755 116.755 119.325 -2.570 RESID 531 (L): HA 3.921 3.921 4.265 -0.344 RESID 531 (L): C 176.163 176.163 177.557 -1.394 RESID 531 (L): CA 55.681 55.681 55.777 -0.096 RESID 531 (L): CB 41.417 41.417 42.010 -0.593 RESID 531 (L): H 7.108 7.108 7.377 -0.269 RESID 532 (N): N 118.731 118.731 116.028 2.703 RESID 532 (N): HA 4.973 4.973 4.646 0.327 RESID 532 (N): C 174.820 174.820 174.991 -0.171 RESID 532 (N): CA 52.139 52.139 53.554 -1.415 RESID 532 (N): CB 40.952 40.952 38.908 2.044 RESID 532 (N): H 7.751 7.751 7.883 -0.132 RESID 533 (R): N 119.562 119.562 120.034 -0.472 RESID 533 (R): HA 4.531 4.531 4.622 -0.091 RESID 533 (R): C 175.355 175.355 175.163 0.192 RESID 533 (R): CA 55.591 55.591 54.141 1.450 RESID 533 (R): CB 32.007 32.007 31.849 0.157 RESID 533 (R): H 7.296 7.296 7.564 -0.268 RESID 534 (E): N 120.049 120.049 119.381 0.668 RESID 534 (E): HA 4.238 4.238 4.398 -0.160 RESID 534 (E): C 176.281 176.281 176.763 -0.482 RESID 534 (E): CA 57.698 57.698 56.286 1.412 RESID 534 (E): CB 29.807 29.807 30.532 -0.725 RESID 534 (E): H 8.508 8.508 8.624 -0.116 RESID 535 (G): N 110.987 110.987 109.713 1.274 RESID 535 (G): C 170.566 170.566 172.179 -1.613 RESID 535 (G): CA 44.853 44.853 44.963 -0.110 RESID 535 (G): H 7.949 7.949 8.608 -0.659 RESID 536 (V): N 114.744 114.744 116.873 -2.129 RESID 536 (V): HA 4.126 4.126 4.692 -0.566 RESID 536 (V): C 173.026 173.026 173.803 -0.777 RESID 536 (V): CA 59.318 59.318 60.291 -0.973 RESID 536 (V): CB 33.633 33.633 34.055 -0.422 RESID 536 (V): H 7.189 7.189 7.884 -0.695 RESID 537 (Y): N 117.326 117.326 124.182 -6.856 RESID 537 (Y): HA 5.187 5.187 5.024 0.163 RESID 537 (Y): C 176.236 176.236 174.953 1.283 RESID 537 (Y): CA 56.755 56.755 57.087 -0.332 RESID 537 (Y): CB 42.471 42.471 42.903 -0.432 RESID 537 (Y): H 7.491 7.491 8.210 -0.719 RESID 538 (T): N 117.089 117.089 121.242 -4.153 RESID 538 (T): HA 4.789 4.789 4.846 -0.057 RESID 538 (T): C 173.433 173.433 173.670 -0.237 RESID 538 (T): CA 62.170 62.170 62.304 -0.134 RESID 538 (T): CB 70.774 70.774 69.338 1.437 RESID 538 (T): H 7.902 7.902 8.547 -0.645 RESID 539 (V): N 126.906 126.906 128.328 -1.422 RESID 539 (V): HA 4.523 4.523 4.381 0.142 RESID 539 (V): C 173.960 173.960 174.524 -0.564 RESID 539 (V): CA 61.184 61.184 61.379 -0.195 RESID 539 (V): CB 33.968 33.968 32.759 1.209 RESID 539 (V): H 9.183 9.183 9.188 -0.005 RESID 540 (F): N 128.634 128.634 128.418 0.216 RESID 540 (F): HA 5.332 5.332 4.894 0.438 RESID 540 (F): C 173.378 173.378 174.984 -1.606 RESID 540 (F): CA 57.718 57.718 57.505 0.213 RESID 540 (F): CB 38.255 38.255 39.076 -0.821 RESID 540 (F): H 9.084 9.084 8.816 0.268 RESID 541 (A): N 125.989 125.989 129.329 -3.340 RESID 541 (A): HA 4.499 4.499 4.675 -0.176 RESID 541 (A): CA 49.035 49.035 48.530 0.505 RESID 541 (A): CB 22.804 22.804 19.666 3.138 RESID 541 (A): H 8.572 8.572 8.991 -0.419 RESID 542 (P): HA 5.030 5.030 5.100 -0.070 RESID 542 (P): C 177.796 177.796 177.262 0.534 RESID 542 (P): CA 60.823 60.823 62.122 -1.299 RESID 542 (P): CB 31.462 31.462 32.614 -1.152 RESID 543 (T): N 111.786 111.786 114.082 -2.296 RESID 543 (T): HA 4.423 4.423 4.595 -0.172 RESID 543 (T): C 176.323 176.323 175.503 0.820 RESID 543 (T): CA 60.816 60.816 59.643 1.173 RESID 543 (T): CB 71.498 71.498 70.262 1.236 RESID 543 (T): H 7.739 7.739 8.193 -0.454 RESID 544 (N): N 118.432 118.432 118.550 -0.118 RESID 544 (N): HA 4.621 4.621 4.442 0.179 RESID 544 (N): C 177.738 177.738 176.646 1.092 RESID 544 (N): CA 56.092 56.092 56.860 -0.768 RESID 544 (N): CB 37.329 37.329 38.436 -1.107 RESID 544 (N): H 8.679 8.679 8.805 -0.126 RESID 545 (E): N 117.774 117.774 117.904 -0.130 RESID 545 (E): HA 3.800 3.800 4.069 -0.269 RESID 545 (E): C 178.277 178.277 177.035 1.242 RESID 545 (E): CA 60.129 60.129 58.853 1.276 RESID 545 (E): CB 29.254 29.254 28.837 0.417 RESID 545 (E): H 8.213 8.213 8.199 0.014 RESID 546 (A): N 121.430 121.430 121.879 -0.449 RESID 546 (A): HA 3.965 3.965 4.252 -0.287 RESID 546 (A): C 180.270 180.270 178.686 1.584 RESID 546 (A): CA 54.894 54.894 53.969 0.925 RESID 546 (A): CB 19.469 19.469 18.423 1.046 RESID 546 (A): H 7.344 7.344 7.055 0.289 RESID 547 (F): N 115.617 115.617 116.450 -0.833 RESID 547 (F): HA 3.923 3.923 3.776 0.147 RESID 547 (F): C 178.849 178.849 176.125 2.724 RESID 547 (F): CA 61.460 61.460 59.253 2.207 RESID 547 (F): CB 38.400 38.400 37.753 0.647 RESID 547 (F): H 7.128 7.128 6.902 0.226 RESID 548 (R): N 118.721 118.721 118.306 0.415 RESID 548 (R): C 175.961 175.961 176.556 -0.595 RESID 548 (R): CA 58.359 58.359 56.720 1.639 RESID 548 (R): CB 30.082 30.082 30.922 -0.840 RESID 548 (R): H 8.233 8.233 7.455 0.778 RESID 549 (A): N 118.911 118.911 122.674 -3.763 RESID 549 (A): HA 4.309 4.309 4.318 -0.009 RESID 549 (A): C 178.758 178.758 177.214 1.544 RESID 549 (A): CA 52.405 52.405 52.020 0.385 RESID 549 (A): CB 18.856 18.856 18.876 -0.020 RESID 549 (A): H 7.166 7.166 7.656 -0.490 RESID 550 (L): N 119.543 119.543 116.682 2.861 RESID 550 (L): HA 4.541 4.541 4.793 -0.252 RESID 550 (L): CA 53.504 53.504 52.095 1.409 RESID 550 (L): CB 41.195 41.195 41.136 0.059 RESID 550 (L): H 7.130 7.130 7.339 -0.209 RESID 551 (P): HA 4.780 4.780 4.873 -0.093 RESID 551 (P): CA 61.356 61.356 61.295 0.061 RESID 551 (P): CB 31.589 31.589 31.245 0.344 RESID 552 (P): HA 4.415 4.415 4.133 0.282 RESID 552 (P): CA 65.934 65.934 65.842 0.092 RESID 552 (P): CB 32.117 32.117 31.887 0.231 RESID 553 (R): C 178.861 178.861 179.043 -0.182 RESID 553 (R): CA 59.040 59.040 57.398 1.642 RESID 553 (R): CB 29.650 29.650 29.201 0.449 RESID 554 (E): N 120.619 120.619 121.403 -0.784 RESID 554 (E): HA 4.569 4.569 4.167 0.402 RESID 554 (E): CA 57.913 57.913 59.636 -1.723 RESID 554 (E): CB 29.799 29.799 29.392 0.407 RESID 554 (E): H 7.713 7.713 7.777 -0.064 RESID 555 (W): N 120.789 120.789 119.734 1.055 RESID 555 (W): HA 4.790 4.790 4.714 0.076 RESID 555 (W): C 176.837 176.837 179.056 -2.219 RESID 555 (W): CA 59.458 59.458 60.772 -1.314 RESID 555 (W): CB 30.606 30.606 29.504 1.102 RESID 555 (W): H 8.151 8.151 7.823 0.328 RESID 556 (S): N 110.579 110.579 115.174 -4.595 RESID 556 (S): HA 4.169 4.169 4.111 0.059 RESID 556 (S): C 177.169 177.169 176.457 0.712 RESID 556 (S): CA 61.964 61.964 62.302 -0.338 RESID 556 (S): H 8.263 8.263 8.124 0.139 RESID 557 (R): N 122.546 122.546 120.200 2.346 RESID 557 (R): CA 59.314 59.314 58.532 0.782 RESID 557 (R): CB 30.188 30.188 30.406 -0.218 RESID 557 (R): H 7.594 7.594 7.390 0.204 RESID 558 (L): N 120.695 120.695 120.712 -0.017 RESID 558 (L): HA 3.902 3.902 3.860 0.042 RESID 558 (L): C 178.293 178.293 179.085 -0.792 RESID 558 (L): CA 57.989 57.989 57.492 0.496 RESID 558 (L): CB 41.974 41.974 41.542 0.431 RESID 558 (L): H 8.143 8.143 7.946 0.197 RESID 559 (L): N 115.713 115.713 115.318 0.395 RESID 559 (L): HA 3.643 3.643 4.095 -0.452 RESID 559 (L): C 178.818 178.818 178.238 0.580 RESID 559 (L): CA 56.773 56.773 56.161 0.612 RESID 559 (L): CB 41.434 41.434 41.338 0.096 RESID 559 (L): H 7.725 7.725 7.834 -0.109 RESID 560 (G): N 103.312 103.312 106.434 -3.122 RESID 560 (G): C 173.364 173.364 174.041 -0.677 RESID 560 (G): CA 45.029 45.029 44.888 0.141 RESID 560 (G): H 7.311 7.311 7.578 -0.267 RESID 561 (D): N 122.455 122.455 120.472 1.983 RESID 561 (D): HA 4.847 4.847 4.822 0.025 RESID 561 (D): C 173.909 173.909 175.611 -1.702 RESID 561 (D): CA 52.302 52.302 53.033 -0.731 RESID 561 (D): CB 41.362 41.362 43.733 -2.371 RESID 561 (D): H 7.532 7.532 7.727 -0.195 RESID 562 (A): N 125.643 125.643 127.402 -1.759 RESID 562 (A): HA 4.019 4.019 4.009 0.010 RESID 562 (A): C 180.109 180.109 179.052 1.057 RESID 562 (A): CA 55.660 55.660 55.345 0.315 RESID 562 (A): CB 18.980 18.980 19.194 -0.214 RESID 562 (A): H 8.372 8.372 8.786 -0.414 RESID 563 (K): N 117.354 117.354 117.078 0.276 RESID 563 (K): HA 4.116 4.116 4.089 0.027 RESID 563 (K): C 179.293 179.293 178.650 0.643 RESID 563 (K): CA 59.459 59.459 57.983 1.476 RESID 563 (K): CB 32.165 32.165 31.517 0.648 RESID 563 (K): H 8.111 8.111 7.987 0.124 RESID 564 (E): N 120.953 120.953 121.283 -0.330 RESID 564 (E): HA 4.207 4.207 4.053 0.154 RESID 564 (E): C 179.679 179.679 178.515 1.164 RESID 564 (E): CA 58.683 58.683 58.959 -0.276 RESID 564 (E): CB 29.403 29.403 29.429 -0.026 RESID 564 (E): H 7.725 7.725 7.959 -0.234 RESID 565 (L): N 120.534 120.534 120.392 0.142 RESID 565 (L): HA 4.117 4.117 3.929 0.188 RESID 565 (L): C 178.692 178.692 178.443 0.249 RESID 565 (L): CA 57.883 57.883 57.450 0.433 RESID 565 (L): CB 40.916 40.916 41.490 -0.574 RESID 565 (L): H 8.668 8.668 7.945 0.723 RESID 566 (A): N 119.170 119.170 120.219 -1.049 RESID 566 (A): HA 3.904 3.904 3.893 0.011 RESID 566 (A): C 179.042 179.042 179.484 -0.442 RESID 566 (A): CA 55.916 55.916 55.051 0.865 RESID 566 (A): CB 17.972 17.972 17.832 0.140 RESID 566 (A): H 8.474 8.474 8.744 -0.270 RESID 567 (N): N 115.725 115.725 116.935 -1.210 RESID 567 (N): HA 4.479 4.479 4.451 0.028 RESID 567 (N): CA 57.014 57.014 55.876 1.138 RESID 567 (N): CB 38.597 38.597 38.150 0.447 RESID 567 (N): H 7.555 7.555 7.651 -0.096 RESID 568 (I): N 118.231 118.231 117.880 0.351 RESID 568 (I): HA 4.125 4.125 4.036 0.089 RESID 568 (I): C 179.766 179.766 178.542 1.224 RESID 568 (I): CA 64.168 64.168 63.758 0.410 RESID 568 (I): CB 38.547 38.547 38.742 -0.195 RESID 568 (I): H 7.832 7.832 7.412 0.420 RESID 569 (L): N 120.962 120.962 121.354 -0.392 RESID 569 (L): HA 4.114 4.114 4.315 -0.201 RESID 569 (L): C 179.633 179.633 178.944 0.689 RESID 569 (L): CA 58.463 58.463 57.635 0.828 RESID 569 (L): CB 42.056 42.056 41.488 0.568 RESID 569 (L): H 8.705 8.705 8.175 0.530 RESID 570 (K): N 116.318 116.318 117.515 -1.197 RESID 570 (K): HA 3.933 3.933 4.119 -0.186 RESID 570 (K): C 177.691 177.691 178.734 -1.043 RESID 570 (K): CA 60.750 60.750 58.683 2.067 RESID 570 (K): CB 32.439 32.439 32.456 -0.018 RESID 570 (K): H 8.889 8.889 8.083 0.806 RESID 571 (Y): N 119.628 119.628 119.868 -0.240 RESID 571 (Y): HA 4.596 4.596 4.516 0.080 RESID 571 (Y): C 171.958 171.958 176.272 -4.314 RESID 571 (Y): CA 59.022 59.022 58.997 0.025 RESID 571 (Y): CB 38.970 38.970 38.893 0.077 RESID 571 (Y): H 7.557 7.557 8.151 -0.594 RESID 572 (H): N 108.692 108.692 116.963 -8.271 RESID 572 (H): HA 4.206 4.206 4.327 -0.121 RESID 572 (H): C 173.668 173.668 174.923 -1.255 RESID 572 (H): CA 58.880 58.880 60.125 -1.245 RESID 572 (H): CB 28.164 28.164 30.420 -2.256 RESID 572 (H): H 7.583 7.583 7.709 -0.126 RESID 573 (I): N 117.585 117.585 117.278 0.307 RESID 573 (I): HA 5.236 5.236 4.694 0.542 RESID 573 (I): C 175.634 175.634 175.419 0.215 RESID 573 (I): CA 59.501 59.501 60.330 -0.829 RESID 573 (I): CB 40.955 40.955 40.702 0.253 RESID 573 (I): H 7.283 7.283 7.245 0.038 RESID 574 (G): N 111.783 111.783 111.159 0.624 RESID 574 (G): C 173.914 173.914 174.396 -0.482 RESID 574 (G): CA 43.960 43.960 43.556 0.404 RESID 574 (G): H 10.218 10.218 8.820 1.398 RESID 575 (D): N 120.537 120.537 119.949 0.588 RESID 575 (D): HA 4.759 4.759 4.536 0.223 RESID 575 (D): C 174.756 174.756 175.268 -0.512 RESID 575 (D): CA 53.707 53.707 56.416 -2.709 RESID 575 (D): CB 41.029 41.029 42.015 -0.986 RESID 575 (D): H 8.361 8.361 8.738 -0.377 RESID 576 (E): N 114.270 114.270 113.297 0.973 RESID 576 (E): HA 4.472 4.472 4.492 -0.020 RESID 576 (E): CA 54.500 54.500 54.337 0.163 RESID 576 (E): CB 33.422 33.422 32.283 1.139 RESID 576 (E): H 7.266 7.266 7.756 -0.490 RESID 577 (I): N 120.961 120.961 120.786 0.175 RESID 577 (I): HA 3.570 3.570 4.565 -0.995 RESID 577 (I): C 174.815 174.815 175.678 -0.863 RESID 577 (I): CA 62.347 62.347 61.648 0.699 RESID 577 (I): CB 38.390 38.390 38.182 0.208 RESID 577 (I): H 8.514 8.514 8.518 -0.004 RESID 578 (L): N 132.660 132.660 132.545 0.115 RESID 578 (L): HA 4.779 4.779 4.721 0.058 RESID 578 (L): C 174.161 174.161 175.005 -0.844 RESID 578 (L): CA 53.881 53.881 53.671 0.210 RESID 578 (L): CB 44.088 44.088 43.141 0.947 RESID 578 (L): H 7.973 7.973 9.016 -1.043 RESID 579 (V): N 118.506 118.506 119.846 -1.340 RESID 579 (V): HA 4.767 4.767 4.622 0.145 RESID 579 (V): C 178.415 178.415 176.953 1.462 RESID 579 (V): CA 59.505 59.505 60.695 -1.190 RESID 579 (V): CB 33.491 33.491 33.071 0.420 RESID 579 (V): H 7.968 7.968 7.904 0.064 RESID 580 (S): N 121.910 121.910 117.648 4.262 RESID 580 (S): HA 3.828 3.828 4.278 -0.450 RESID 580 (S): C 177.014 177.014 175.559 1.455 RESID 580 (S): CA 62.856 62.856 61.437 1.419 RESID 580 (S): CB 62.118 62.118 63.079 -0.961 RESID 580 (S): H 11.091 11.091 9.782 1.309 RESID 581 (G): N 107.507 107.507 106.107 1.400 RESID 581 (G): C 174.753 174.753 175.236 -0.483 RESID 581 (G): CA 45.933 45.933 45.726 0.207 RESID 581 (G): H 8.283 8.283 8.270 0.013 RESID 582 (G): N 107.844 107.844 108.480 -0.636 RESID 582 (G): C 174.383 174.383 174.817 -0.434 RESID 582 (G): CA 44.437 44.437 44.416 0.021 RESID 582 (G): H 8.244 8.244 7.942 0.302 RESID 583 (I): N 120.981 120.981 122.723 -1.742 RESID 583 (I): HA 3.820 3.820 3.852 -0.032 RESID 583 (I): C 175.634 175.634 175.454 0.180 RESID 583 (I): CA 62.879 62.879 62.388 0.491 RESID 583 (I): CB 39.028 39.028 36.021 3.007 RESID 583 (I): H 7.307 7.307 7.545 -0.238 RESID 584 (G): N 112.078 112.078 112.998 -0.920 RESID 584 (G): C 173.113 173.113 173.078 0.035 RESID 584 (G): CA 45.639 45.639 45.525 0.114 RESID 584 (G): H 7.953 7.953 8.034 -0.080 RESID 585 (A): N 125.109 125.109 120.814 4.295 RESID 585 (A): HA 4.312 4.312 4.685 -0.373 RESID 585 (A): C 177.336 177.336 175.593 1.743 RESID 585 (A): CA 54.080 54.080 51.559 2.521 RESID 585 (A): CB 19.745 19.745 20.340 -0.595 RESID 585 (A): H 8.295 8.295 8.175 0.120 RESID 586 (L): N 118.488 118.488 118.106 0.382 RESID 586 (L): HA 4.716 4.716 5.556 -0.840 RESID 586 (L): C 175.578 175.578 174.813 0.765 RESID 586 (L): CA 56.100 56.100 54.182 1.918 RESID 586 (L): CB 43.651 43.651 45.672 -2.022 RESID 586 (L): H 7.801 7.801 7.528 0.273 RESID 587 (V): N 127.976 127.976 126.195 1.781 RESID 587 (V): HA 4.308 4.308 4.595 -0.287 RESID 587 (V): C 174.142 174.142 173.357 0.785 RESID 587 (V): CA 61.428 61.428 60.764 0.664 RESID 587 (V): CB 35.784 35.784 36.431 -0.647 RESID 587 (V): H 9.510 9.510 9.143 0.367 RESID 588 (R): N 125.359 125.359 127.987 -2.628 RESID 588 (R): HA 5.257 5.257 5.481 -0.224 RESID 588 (R): C 175.003 175.003 174.835 0.168 RESID 588 (R): CA 54.807 54.807 53.894 0.913 RESID 588 (R): H 8.622 8.622 8.433 0.189 RESID 589 (L): N 127.862 127.862 125.445 2.417 RESID 589 (L): HA 4.572 4.572 4.726 -0.154 RESID 589 (L): C 174.955 174.955 175.183 -0.228 RESID 589 (L): CA 53.115 53.115 53.719 -0.604 RESID 589 (L): CB 46.021 46.021 45.468 0.553 RESID 589 (L): H 8.830 8.830 9.241 -0.411 RESID 590 (K): N 129.215 129.215 126.099 3.116 RESID 590 (K): HA 4.062 4.062 4.516 -0.454 RESID 590 (K): C 174.635 174.635 176.506 -1.871 RESID 590 (K): CA 58.307 58.307 56.329 1.978 RESID 590 (K): CB 32.514 32.514 33.116 -0.602 RESID 590 (K): H 9.429 9.429 8.762 0.667 RESID 591 (S): N 121.512 121.512 119.158 2.354 RESID 591 (S): HA 5.581 5.581 5.246 0.335 RESID 591 (S): C 178.007 178.007 175.540 2.467 RESID 591 (S): CA 58.234 58.234 56.788 1.446 RESID 591 (S): CB 67.287 67.287 66.065 1.222 RESID 591 (S): H 7.995 7.995 8.652 -0.657 RESID 592 (L): N 121.124 121.124 118.844 2.280 RESID 592 (L): HA 4.300 4.300 4.337 -0.037 RESID 592 (L): C 178.518 178.518 178.798 -0.280 RESID 592 (L): CA 57.245 57.245 56.439 0.806 RESID 592 (L): CB 41.313 41.313 41.072 0.241 RESID 592 (L): H 9.336 9.336 8.345 0.991 RESID 593 (Q): N 118.739 118.739 118.435 0.304 RESID 593 (Q): HA 4.249 4.249 4.219 0.030 RESID 593 (Q): C 176.082 176.082 177.069 -0.987 RESID 593 (Q): CA 56.540 56.540 57.120 -0.580 RESID 593 (Q): CB 27.654 27.654 29.848 -2.193 RESID 593 (Q): H 7.491 7.491 8.018 -0.527 RESID 594 (G): N 109.382 109.382 104.518 4.864 RESID 594 (G): C 174.393 174.393 173.718 0.675 RESID 594 (G): CA 45.457 45.457 44.668 0.789 RESID 594 (G): H 7.631 7.631 7.837 -0.206 RESID 595 (D): N 121.087 121.087 120.926 0.161 RESID 595 (D): HA 4.863 4.863 5.044 -0.181 RESID 595 (D): C 177.273 177.273 174.352 2.921 RESID 595 (D): CA 54.520 54.520 52.552 1.968 RESID 595 (D): CB 41.277 41.277 43.395 -2.118 RESID 595 (D): H 8.650 8.650 8.010 0.640 RESID 596 (K): N 119.713 119.713 118.882 0.831 RESID 596 (K): HA 5.025 5.025 4.876 0.149 RESID 596 (K): C 176.566 176.566 176.068 0.498 RESID 596 (K): CA 56.274 56.274 55.135 1.139 RESID 596 (K): CB 33.771 33.771 34.137 -0.366 RESID 596 (K): H 9.028 9.028 8.364 0.664 RESID 597 (L): N 125.754 125.754 127.517 -1.763 RESID 597 (L): HA 4.398 4.398 4.714 -0.316 RESID 597 (L): C 176.144 176.144 176.452 -0.308 RESID 597 (L): CA 53.899 53.899 54.430 -0.531 RESID 597 (L): CB 45.148 45.148 42.060 3.088 RESID 597 (L): H 9.336 9.336 9.235 0.101 RESID 598 (E): N 121.101 121.101 125.957 -4.856 RESID 598 (E): HA 4.662 4.662 4.858 -0.196 RESID 598 (E): C 175.132 175.132 175.442 -0.310 RESID 598 (E): CA 55.714 55.714 55.325 0.390 RESID 598 (E): CB 30.542 30.542 31.246 -0.704 RESID 598 (E): H 8.368 8.368 8.773 -0.405 RESID 599 (V): N 130.595 130.595 127.488 3.107 RESID 599 (V): HA 5.046 5.046 4.711 0.335 RESID 599 (V): C 173.759 173.759 174.875 -1.116 RESID 599 (V): CA 61.081 61.081 61.078 0.003 RESID 599 (V): CB 32.873 32.873 33.457 -0.584 RESID 599 (V): H 9.337 9.337 9.167 0.170 RESID 600 (S): N 119.887 119.887 120.547 -0.660 RESID 600 (S): HA 4.943 4.943 5.346 -0.403 RESID 600 (S): C 171.934 171.934 172.468 -0.534 RESID 600 (S): CA 56.540 56.540 55.844 0.696 RESID 600 (S): CB 67.405 67.405 65.921 1.484 RESID 600 (S): H 9.033 9.033 8.877 0.156 RESID 601 (L): N 123.007 123.007 124.320 -1.313 RESID 601 (L): HA 5.047 5.047 5.350 -0.303 RESID 601 (L): C 175.767 175.767 174.803 0.964 RESID 601 (L): CA 54.324 54.324 54.413 -0.090 RESID 601 (L): CB 45.374 45.374 46.137 -0.763 RESID 601 (L): H 7.930 7.930 8.412 -0.483 RESID 602 (K): N 126.480 126.480 125.714 0.766 RESID 602 (K): HA 4.457 4.457 4.595 -0.138 RESID 602 (K): CA 55.707 55.707 56.597 -0.890 RESID 602 (K): CB 35.032 35.032 34.700 0.332 RESID 602 (K): H 8.335 8.335 8.961 -0.626 RESID 603 (N): HA 4.296 4.296 4.417 -0.121 RESID 603 (N): C 174.156 174.156 174.496 -0.340 RESID 603 (N): CA 54.724 54.724 54.226 0.498 RESID 603 (N): CB 37.168 37.168 37.190 -0.022 RESID 604 (N): N 108.763 108.763 112.026 -3.263 RESID 604 (N): HA 4.167 4.167 4.351 -0.183 RESID 604 (N): C 173.754 173.754 173.814 -0.060 RESID 604 (N): CA 55.146 55.146 54.614 0.532 RESID 604 (N): CB 38.249 38.249 38.458 -0.209 RESID 604 (N): H 8.682 8.682 8.497 0.185 RESID 605 (V): N 121.612 121.612 119.207 2.405 RESID 605 (V): HA 4.285 4.285 4.231 0.054 RESID 605 (V): C 176.332 176.332 175.310 1.022 RESID 605 (V): CA 62.112 62.112 61.821 0.291 RESID 605 (V): CB 34.425 34.425 32.980 1.446 RESID 605 (V): H 7.906 7.906 7.690 0.216 RESID 606 (V): N 133.233 133.233 129.011 4.222 RESID 606 (V): HA 4.615 4.615 4.838 -0.223 RESID 606 (V): C 174.697 174.697 175.855 -1.158 RESID 606 (V): CA 61.712 61.712 61.769 -0.057 RESID 606 (V): CB 32.254 32.254 33.037 -0.783 RESID 606 (V): H 9.422 9.422 8.694 0.728 RESID 607 (S): N 120.829 120.829 123.829 -3.000 RESID 607 (S): HA 5.360 5.360 5.138 0.222 RESID 607 (S): C 171.938 171.938 173.166 -1.228 RESID 607 (S): CA 57.031 57.031 57.250 -0.219 RESID 607 (S): CB 66.490 66.490 63.782 2.708 RESID 607 (S): H 9.113 9.113 9.196 -0.083 RESID 608 (V): N 121.130 121.130 126.713 -5.583 RESID 608 (V): HA 4.797 4.797 4.513 0.284 RESID 608 (V): C 173.930 173.930 175.134 -1.204 RESID 608 (V): CA 57.351 57.351 59.810 -2.459 RESID 608 (V): CB 33.964 33.964 32.648 1.316 RESID 608 (V): H 9.120 9.120 8.980 0.140 RESID 609 (N): N 128.284 128.284 127.926 0.358 RESID 609 (N): HA 4.271 4.271 4.316 -0.045 RESID 609 (N): C 175.369 175.369 174.740 0.629 RESID 609 (N): CA 54.004 54.004 54.587 -0.582 RESID 609 (N): CB 35.927 35.927 36.237 -0.310 RESID 609 (N): H 9.777 9.777 9.315 0.462 RESID 610 (K): N 107.711 107.711 112.576 -4.865 RESID 610 (K): HA 3.660 3.660 3.952 -0.292 RESID 610 (K): C 175.573 175.573 175.436 0.137 RESID 610 (K): CA 58.404 58.404 57.900 0.504 RESID 610 (K): CB 30.549 30.549 32.150 -1.601 RESID 610 (K): H 8.290 8.290 8.280 0.010 RESID 611 (E): N 125.822 125.822 120.189 5.633 RESID 611 (E): HA 4.763 4.763 4.707 0.056 RESID 611 (E): CA 52.981 52.981 53.481 -0.500 RESID 611 (E): CB 29.509 29.509 30.206 -0.697 RESID 611 (E): H 8.595 8.595 7.613 0.982 RESID 612 (P): HA 4.682 4.682 4.919 -0.237 RESID 612 (P): C 177.310 177.310 176.389 0.921 RESID 612 (P): CA 62.649 62.649 62.765 -0.116 RESID 612 (P): CB 32.139 32.139 32.028 0.111 RESID 613 (V): N 124.773 124.773 123.777 0.996 RESID 613 (V): HA 4.274 4.274 4.264 0.010 RESID 613 (V): C 176.558 176.558 176.340 0.218 RESID 613 (V): CA 62.350 62.350 61.733 0.617 RESID 613 (V): CB 32.473 32.473 33.011 -0.538 RESID 613 (V): H 9.214 9.214 8.613 0.601 RESID 614 (A): N 132.583 132.583 130.969 1.614 RESID 614 (A): HA 4.321 4.321 4.348 -0.027 RESID 614 (A): C 178.354 178.354 177.523 0.831 RESID 614 (A): CA 53.995 53.995 53.712 0.283 RESID 614 (A): CB 19.616 19.616 19.902 -0.286 RESID 614 (A): H 8.935 8.935 9.114 -0.179 RESID 615 (E): N 115.172 115.172 118.327 -3.155 RESID 615 (E): HA 4.866 4.866 4.837 0.029 RESID 615 (E): CA 53.432 53.432 52.660 0.772 RESID 615 (E): CB 31.554 31.554 31.375 0.180 RESID 615 (E): H 6.867 6.867 7.905 -1.038 RESID 616 (P): HA 5.651 5.651 4.792 0.859 RESID 616 (P): C 177.099 177.099 176.463 0.636 RESID 616 (P): CA 61.960 61.960 63.012 -1.052 RESID 616 (P): CB 33.618 33.618 32.576 1.042 RESID 617 (D): N 114.290 114.290 116.352 -2.062 RESID 617 (D): HA 3.881 3.881 4.085 -0.204 RESID 617 (D): C 174.967 174.967 176.216 -1.249 RESID 617 (D): CA 54.921 54.921 55.486 -0.565 RESID 617 (D): CB 37.857 37.857 39.882 -2.025 RESID 617 (D): H 9.727 9.727 7.731 1.996 RESID 618 (I): N 121.048 121.048 119.974 1.074 RESID 618 (I): HA 4.037 4.037 4.039 -0.002 RESID 618 (I): C 175.869 175.869 175.465 0.404 RESID 618 (I): CA 62.807 62.807 61.045 1.762 RESID 618 (I): CB 36.618 36.618 36.654 -0.036 RESID 618 (I): H 8.750 8.750 8.085 0.665 RESID 619 (M): N 125.674 125.674 126.451 -0.777 RESID 619 (M): HA 4.601 4.601 4.519 0.082 RESID 619 (M): C 174.817 174.817 175.228 -0.411 RESID 619 (M): CA 54.936 54.936 55.847 -0.911 RESID 619 (M): CB 31.313 31.313 33.392 -2.079 RESID 619 (M): H 8.080 8.080 8.025 0.055 RESID 620 (A): N 122.849 122.849 123.517 -0.668 RESID 620 (A): HA 4.902 4.902 4.776 0.126 RESID 620 (A): C 177.908 177.908 177.504 0.404 RESID 620 (A): CA 49.986 49.986 50.696 -0.709 RESID 620 (A): CB 23.115 23.115 21.271 1.844 RESID 620 (A): H 8.377 8.377 8.604 -0.227 RESID 621 (T): N 111.104 111.104 113.766 -2.662 RESID 621 (T): HA 4.051 4.051 4.237 -0.186 RESID 621 (T): C 176.320 176.320 174.764 1.556 RESID 621 (T): CA 64.524 64.524 63.436 1.088 RESID 621 (T): CB 68.391 68.391 68.901 -0.510 RESID 621 (T): H 9.183 9.183 8.550 0.633 RESID 622 (N): N 117.445 117.445 115.371 2.074 RESID 622 (N): HA 5.030 5.030 4.877 0.153 RESID 622 (N): C 173.263 173.263 174.340 -1.077 RESID 622 (N): CA 51.203 51.203 52.033 -0.830 RESID 622 (N): CB 37.076 37.076 39.264 -2.188 RESID 622 (N): H 7.969 7.969 8.211 -0.242 RESID 623 (G): N 102.705 102.705 107.124 -4.419 RESID 623 (G): C 169.925 169.925 171.775 -1.850 RESID 623 (G): CA 46.709 46.709 45.377 1.332 RESID 623 (G): H 6.921 6.921 7.176 -0.255 RESID 624 (V): N 119.913 119.913 119.609 0.304 RESID 624 (V): HA 4.877 4.877 4.507 0.370 RESID 624 (V): C 170.887 170.887 173.145 -2.258 RESID 624 (V): CA 58.527 58.527 59.609 -1.082 RESID 624 (V): CB 34.967 34.967 35.671 -0.704 RESID 624 (V): H 8.485 8.485 8.767 -0.282 RESID 625 (V): N 127.599 127.599 126.113 1.486 RESID 625 (V): HA 4.619 4.619 4.888 -0.269 RESID 625 (V): C 172.882 172.882 174.314 -1.432 RESID 625 (V): CA 60.534 60.534 59.914 0.620 RESID 625 (V): CB 34.184 34.184 34.725 -0.541 RESID 625 (V): H 9.106 9.106 8.747 0.359 RESID 626 (H): N 124.292 124.292 123.876 0.416 RESID 626 (H): HA 5.494 5.494 5.163 0.331 RESID 626 (H): C 175.629 175.629 174.730 0.899 RESID 626 (H): CA 53.247 53.247 54.142 -0.894 RESID 626 (H): CB 34.369 34.369 33.072 1.297 RESID 626 (H): H 8.754 8.754 8.873 -0.119 RESID 627 (V): N 124.493 124.493 126.300 -1.807 RESID 627 (V): HA 4.512 4.512 4.549 -0.037 RESID 627 (V): C 176.349 176.349 175.806 0.543 RESID 627 (V): CA 64.730 64.730 63.378 1.352 RESID 627 (V): CB 32.980 32.980 31.124 1.856 RESID 627 (V): H 8.812 8.812 8.655 0.157 RESID 628 (I): N 121.077 121.077 123.413 -2.336 RESID 628 (I): HA 5.118 5.118 4.862 0.256 RESID 628 (I): C 175.190 175.190 176.624 -1.434 RESID 628 (I): CA 60.217 60.217 59.354 0.863 RESID 628 (I): CB 42.539 42.539 40.970 1.569 RESID 628 (I): H 8.629 8.629 9.191 -0.562 RESID 629 (T): N 108.406 108.406 111.265 -2.859 RESID 629 (T): HA 4.671 4.671 4.496 0.175 RESID 629 (T): C 172.980 172.980 174.123 -1.143 RESID 629 (T): CA 61.381 61.381 61.582 -0.201 RESID 629 (T): CB 68.784 68.784 69.706 -0.922 RESID 629 (T): H 9.368 9.368 8.494 0.874 RESID 630 (N): N 117.533 117.533 118.092 -0.559 RESID 630 (N): HA 4.754 4.754 4.890 -0.136 RESID 630 (N): C 172.493 172.493 173.654 -1.161 RESID 630 (N): CA 52.575 52.575 51.992 0.583 RESID 630 (N): CB 43.079 43.079 41.275 1.804 RESID 630 (N): H 7.355 7.355 7.641 -0.286 RESID 631 (V): N 117.886 117.886 120.490 -2.604 RESID 631 (V): HA 3.914 3.914 4.381 -0.467 RESID 631 (V): C 176.909 176.909 176.327 0.582 RESID 631 (V): CA 62.424 62.424 61.441 0.983 RESID 631 (V): CB 32.453 32.453 32.588 -0.135 RESID 631 (V): H 8.087 8.087 8.487 -0.400 RESID 632 (L): N 130.948 130.948 127.286 3.662 RESID 632 (L): HA 4.220 4.220 4.573 -0.353 RESID 632 (L): CA 55.468 55.468 54.245 1.222 RESID 632 (L): H 10.937 10.937 8.017 2.920 RESID 633 (Q): N 118.157 118.157 118.860 -0.703 RESID 633 (Q): HA 4.361 4.361 4.490 -0.129 RESID 633 (Q): CA 55.043 55.043 55.113 -0.070 RESID 633 (Q): CB 31.449 31.449 32.115 -0.666 RESID 633 (Q): H 7.992 7.992 8.168 -0.176 N HA C CA CB H RESID 503 (G): 8.834 ----- 1.164 -0.663 ----- 0.790 RESID 504 (T): -0.994 -0.394 0.066 1.867 1.540 0.544 RESID 505 (V): -2.638 -0.368 -0.762 -0.279 0.296 0.655 RESID 506 (M): -3.369 0.231 -0.298 -1.641 -0.391 -0.661 RESID 507 (D): -0.270 -0.165 0.949 0.350 -0.416 -0.183 RESID 508 (V): 0.132 0.021 1.091 -0.707 -0.122 -0.229 RESID 509 (L): -0.731 -0.244 0.346 -0.699 0.921 0.109 RESID 510 (K): -3.582 -0.084 -0.153 -0.000 0.486 0.402 RESID 511 (G): -2.478 ----- -1.537 0.670 ----- -0.151 RESID 512 (D): -0.905 0.382 ----- -1.192 1.004 -0.949 RESID 513 (N): ----- -0.015 0.039 0.794 -0.690 ----- RESID 514 (R): 0.152 -0.187 -1.390 1.271 1.029 0.163 RESID 515 (F): -3.310 0.730 0.051 0.821 1.001 0.043 RESID 516 (S): -1.031 -0.166 2.392 1.073 -1.156 -0.105 RESID 517 (M): 3.058 -0.286 0.035 2.126 0.050 1.053 RESID 518 (L): 2.255 -0.129 0.537 0.117 -0.544 0.594 RESID 519 (V): -0.985 -0.262 0.038 0.726 0.645 1.117 RESID 520 (A): 1.650 0.300 1.728 0.231 -0.328 -0.034 RESID 521 (A): 0.852 -0.059 -1.137 -0.041 -0.407 0.756 RESID 522 (I): 1.722 -0.200 0.285 0.744 1.005 0.763 RESID 523 (Q): -2.514 0.130 0.973 -0.437 -0.721 -0.600 RESID 524 (S): 1.960 ----- 0.240 0.949 0.076 0.146 RESID 525 (A): -1.058 -0.065 -0.774 0.368 0.941 1.053 RESID 526 (G): -0.927 ----- 1.508 0.747 ----- -0.177 RESID 527 (L): 0.556 -0.208 -1.931 0.747 3.507 0.339 RESID 528 (T): 2.046 -0.322 -0.735 -0.300 0.539 -0.576 RESID 529 (E): -1.285 -0.161 1.996 1.020 -0.191 -0.177 RESID 530 (T): 2.300 -0.408 0.231 1.883 0.040 -0.021 RESID 531 (L): -2.570 -0.344 -1.394 -0.096 -0.593 -0.269 RESID 532 (N): 2.703 0.327 -0.171 -1.415 2.044 -0.132 RESID 533 (R): -0.472 -0.091 0.192 1.450 0.157 -0.268 RESID 534 (E): 0.668 -0.160 -0.482 1.412 -0.725 -0.116 RESID 535 (G): 1.274 ----- -1.613 -0.110 ----- -0.659 RESID 536 (V): -2.129 -0.566 -0.777 -0.973 -0.422 -0.695 RESID 537 (Y): -6.856 0.163 1.283 -0.332 -0.432 -0.719 RESID 538 (T): -4.153 -0.057 -0.237 -0.134 1.437 -0.645 RESID 539 (V): -1.422 0.142 -0.564 -0.195 1.209 -0.005 RESID 540 (F): 0.216 0.438 -1.606 0.213 -0.821 0.268 RESID 541 (A): -3.340 -0.176 ----- 0.505 3.138 -0.419 RESID 542 (P): ----- -0.070 0.534 -1.299 -1.152 ----- RESID 543 (T): -2.296 -0.172 0.820 1.173 1.236 -0.454 RESID 544 (N): -0.118 0.179 1.092 -0.768 -1.107 -0.126 RESID 545 (E): -0.130 -0.269 1.242 1.276 0.417 0.014 RESID 546 (A): -0.449 -0.287 1.584 0.925 1.046 0.289 RESID 547 (F): -0.833 0.147 2.724 2.207 0.647 0.226 RESID 548 (R): 0.415 ----- -0.595 1.639 -0.840 0.778 RESID 549 (A): -3.763 -0.009 1.544 0.385 -0.020 -0.490 RESID 550 (L): 2.861 -0.252 ----- 1.409 0.059 -0.209 RESID 551 (P): ----- -0.093 ----- 0.061 0.344 ----- RESID 552 (P): ----- 0.282 ----- 0.092 0.231 ----- RESID 553 (R): ----- ----- -0.182 1.642 0.449 ----- RESID 554 (E): -0.784 0.402 ----- -1.723 0.407 -0.064 RESID 555 (W): 1.055 0.076 -2.219 -1.314 1.102 0.328 RESID 556 (S): -4.595 0.059 0.712 -0.338 ----- 0.139 RESID 557 (R): 2.346 ----- ----- 0.782 -0.218 0.204 RESID 558 (L): -0.017 0.042 -0.792 0.496 0.431 0.197 RESID 559 (L): 0.395 -0.452 0.580 0.612 0.096 -0.109 RESID 560 (G): -3.122 ----- -0.677 0.141 ----- -0.267 RESID 561 (D): 1.983 0.025 -1.702 -0.731 -2.371 -0.195 RESID 562 (A): -1.759 0.010 1.057 0.315 -0.214 -0.414 RESID 563 (K): 0.276 0.027 0.643 1.476 0.648 0.124 RESID 564 (E): -0.330 0.154 1.164 -0.276 -0.026 -0.234 RESID 565 (L): 0.142 0.188 0.249 0.433 -0.574 0.723 RESID 566 (A): -1.049 0.011 -0.442 0.865 0.140 -0.270 RESID 567 (N): -1.210 0.028 ----- 1.138 0.447 -0.096 RESID 568 (I): 0.351 0.089 1.224 0.410 -0.195 0.420 RESID 569 (L): -0.392 -0.201 0.689 0.828 0.568 0.530 RESID 570 (K): -1.197 -0.186 -1.043 2.067 -0.018 0.806 RESID 571 (Y): -0.240 0.080 -4.314 0.025 0.077 -0.594 RESID 572 (H): -8.271 -0.121 -1.255 -1.245 -2.256 -0.126 RESID 573 (I): 0.307 0.542 0.215 -0.829 0.253 0.038 RESID 574 (G): 0.624 ----- -0.482 0.404 ----- 1.398 RESID 575 (D): 0.588 0.223 -0.512 -2.709 -0.986 -0.377 RESID 576 (E): 0.973 -0.020 ----- 0.163 1.139 -0.490 RESID 577 (I): 0.175 -0.995 -0.863 0.699 0.208 -0.004 RESID 578 (L): 0.115 0.058 -0.844 0.210 0.947 -1.043 RESID 579 (V): -1.340 0.145 1.462 -1.190 0.420 0.064 RESID 580 (S): 4.262 -0.450 1.455 1.419 -0.961 1.309 RESID 581 (G): 1.400 ----- -0.483 0.207 ----- 0.013 RESID 582 (G): -0.636 ----- -0.434 0.021 ----- 0.302 RESID 583 (I): -1.742 -0.032 0.180 0.491 3.007 -0.238 RESID 584 (G): -0.920 ----- 0.035 0.114 ----- -0.080 RESID 585 (A): 4.295 -0.373 1.743 2.521 -0.595 0.120 RESID 586 (L): 0.382 -0.840 0.765 1.918 -2.022 0.273 RESID 587 (V): 1.781 -0.287 0.785 0.664 -0.647 0.367 RESID 588 (R): -2.628 -0.224 0.168 0.913 ----- 0.189 RESID 589 (L): 2.417 -0.154 -0.228 -0.604 0.553 -0.411 RESID 590 (K): 3.116 -0.454 -1.871 1.978 -0.602 0.667 RESID 591 (S): 2.354 0.335 2.467 1.446 1.222 -0.657 RESID 592 (L): 2.280 -0.037 -0.280 0.806 0.241 0.991 RESID 593 (Q): 0.304 0.030 -0.987 -0.580 -2.193 -0.527 RESID 594 (G): 4.864 ----- 0.675 0.789 ----- -0.206 RESID 595 (D): 0.161 -0.181 2.921 1.968 -2.118 0.640 RESID 596 (K): 0.831 0.149 0.498 1.139 -0.366 0.664 RESID 597 (L): -1.763 -0.316 -0.308 -0.531 3.088 0.101 RESID 598 (E): -4.856 -0.196 -0.310 0.390 -0.704 -0.405 RESID 599 (V): 3.107 0.335 -1.116 0.003 -0.584 0.170 RESID 600 (S): -0.660 -0.403 -0.534 0.696 1.484 0.156 RESID 601 (L): -1.313 -0.303 0.964 -0.090 -0.763 -0.483 RESID 602 (K): 0.766 -0.138 ----- -0.890 0.332 -0.626 RESID 603 (N): ----- -0.121 -0.340 0.498 -0.022 ----- RESID 604 (N): -3.263 -0.183 -0.060 0.532 -0.209 0.185 RESID 605 (V): 2.405 0.054 1.022 0.291 1.446 0.216 RESID 606 (V): 4.222 -0.223 -1.158 -0.057 -0.783 0.728 RESID 607 (S): -3.000 0.222 -1.228 -0.219 2.708 -0.083 RESID 608 (V): -5.583 0.284 -1.204 -2.459 1.316 0.140 RESID 609 (N): 0.358 -0.045 0.629 -0.582 -0.310 0.462 RESID 610 (K): -4.865 -0.292 0.137 0.504 -1.601 0.010 RESID 611 (E): 5.633 0.056 ----- -0.500 -0.697 0.982 RESID 612 (P): ----- -0.237 0.921 -0.116 0.111 ----- RESID 613 (V): 0.996 0.010 0.218 0.617 -0.538 0.601 RESID 614 (A): 1.614 -0.027 0.831 0.283 -0.286 -0.179 RESID 615 (E): -3.155 0.029 ----- 0.772 0.180 -1.038 RESID 616 (P): ----- 0.859 0.636 -1.052 1.042 ----- RESID 617 (D): -2.062 -0.204 -1.249 -0.565 -2.025 1.996 RESID 618 (I): 1.074 -0.002 0.404 1.762 -0.036 0.665 RESID 619 (M): -0.777 0.082 -0.411 -0.911 -2.079 0.055 RESID 620 (A): -0.668 0.126 0.404 -0.709 1.844 -0.227 RESID 621 (T): -2.662 -0.186 1.556 1.088 -0.510 0.633 RESID 622 (N): 2.074 0.153 -1.077 -0.830 -2.188 -0.242 RESID 623 (G): -4.419 ----- -1.850 1.332 ----- -0.255 RESID 624 (V): 0.304 0.370 -2.258 -1.082 -0.704 -0.282 RESID 625 (V): 1.486 -0.269 -1.432 0.620 -0.541 0.359 RESID 626 (H): 0.416 0.331 0.899 -0.894 1.297 -0.119 RESID 627 (V): -1.807 -0.037 0.543 1.352 1.856 0.157 RESID 628 (I): -2.336 0.256 -1.434 0.863 1.569 -0.562 RESID 629 (T): -2.859 0.175 -1.143 -0.201 -0.922 0.874 RESID 630 (N): -0.559 -0.136 -1.161 0.583 1.804 -0.286 RESID 631 (V): -2.604 -0.467 0.582 0.983 -0.135 -0.400 RESID 632 (L): 3.662 -0.353 ----- 1.222 ----- 2.920 RESID 633 (Q): -0.703 -0.129 ----- -0.070 -0.666 -0.176 DATA CS_STAT_INFO N RMS: 2.531 ppm Count: 123 Average Difference: 0.286 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 138 Average Difference: 0.045 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 118 Average Difference: -0.007 +/- 1.162 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 132 Average Difference: -0.287 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 118 Average Difference: -0.133 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 123 Average Difference: -0.091 +/- 0.587 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.861 175.861 175.357 0.504 RESID 502 (M): CA 55.905 55.905 54.857 1.048 RESID 502 (M): CB 34.158 34.158 31.123 3.035 RESID 503 (G): N 111.094 111.094 112.325 -1.231 RESID 503 (G): C 173.998 173.998 174.183 -0.185 RESID 503 (G): CA 44.482 44.482 43.560 0.922 RESID 503 (G): H 8.376 8.376 8.172 0.204 RESID 504 (T): N 111.539 111.539 112.220 -0.681 RESID 504 (T): HA 4.440 4.440 4.396 0.044 RESID 504 (T): C 176.360 176.360 176.675 -0.315 RESID 504 (T): CA 61.986 61.986 60.827 1.159 RESID 504 (T): CB 73.034 73.034 71.157 1.877 RESID 504 (T): H 9.233 9.233 7.902 1.331 RESID 505 (V): N 118.212 118.212 117.702 0.510 RESID 505 (V): HA 3.250 3.250 3.630 -0.380 RESID 505 (V): C 177.264 177.264 177.724 -0.460 RESID 505 (V): CA 67.200 67.200 66.201 0.999 RESID 505 (V): CB 31.657 31.657 30.642 1.015 RESID 505 (V): H 9.918 9.918 9.132 0.786 RESID 506 (M): N 114.107 114.107 118.775 -4.668 RESID 506 (M): HA 4.361 4.361 4.161 0.200 RESID 506 (M): C 178.097 178.097 178.069 0.028 RESID 506 (M): CA 56.075 56.075 57.920 -1.845 RESID 506 (M): CB 30.910 30.910 31.198 -0.287 RESID 506 (M): H 6.975 6.975 7.651 -0.676 RESID 507 (D): N 120.374 120.374 120.071 0.303 RESID 507 (D): HA 4.255 4.255 4.425 -0.170 RESID 507 (D): C 179.824 179.824 178.628 1.196 RESID 507 (D): CA 58.088 58.088 57.651 0.437 RESID 507 (D): CB 40.526 40.526 41.017 -0.490 RESID 507 (D): H 7.430 7.430 7.594 -0.164 RESID 508 (V): N 121.326 121.326 119.886 1.440 RESID 508 (V): HA 3.567 3.567 3.693 -0.126 RESID 508 (V): C 179.115 179.115 177.438 1.677 RESID 508 (V): CA 66.131 66.131 66.752 -0.621 RESID 508 (V): CB 31.666 31.666 31.773 -0.107 RESID 508 (V): H 8.174 8.174 8.237 -0.063 RESID 509 (L): N 117.258 117.258 116.745 0.513 RESID 509 (L): HA 4.039 4.039 4.422 -0.383 RESID 509 (L): C 179.091 179.091 178.742 0.349 RESID 509 (L): CA 57.372 57.372 56.791 0.581 RESID 509 (L): CB 41.839 41.839 41.586 0.253 RESID 509 (L): H 7.896 7.896 7.324 0.572 RESID 510 (K): N 114.824 114.824 119.985 -5.161 RESID 510 (K): HA 3.959 3.959 4.104 -0.145 RESID 510 (K): C 178.021 178.021 178.536 -0.515 RESID 510 (K): CA 59.047 59.047 58.941 0.107 RESID 510 (K): CB 32.771 32.771 32.440 0.331 RESID 510 (K): H 8.377 8.377 8.064 0.313 RESID 511 (G): N 104.574 104.574 106.470 -1.896 RESID 511 (G): C 172.564 172.564 173.663 -1.099 RESID 511 (G): CA 45.442 45.442 44.729 0.713 RESID 511 (G): H 7.590 7.590 8.032 -0.442 RESID 512 (D): N 120.194 120.194 119.689 0.505 RESID 512 (D): HA 4.992 4.992 4.852 0.140 RESID 512 (D): CA 52.469 52.469 52.598 -0.129 RESID 512 (D): CB 43.985 43.985 43.608 0.377 RESID 512 (D): H 7.074 7.074 7.476 -0.402 RESID 513 (N): HA 4.447 4.447 4.577 -0.130 RESID 513 (N): C 176.709 176.709 177.152 -0.443 RESID 513 (N): CA 55.819 55.819 56.106 -0.287 RESID 513 (N): CB 38.100 38.100 38.702 -0.602 RESID 514 (R): N 118.980 118.980 119.569 -0.589 RESID 514 (R): HA 4.139 4.139 4.182 -0.043 RESID 514 (R): C 176.109 176.109 177.296 -1.187 RESID 514 (R): CA 58.061 58.061 57.970 0.091 RESID 514 (R): CB 30.691 30.691 29.776 0.916 RESID 514 (R): H 8.573 8.573 8.481 0.092 RESID 515 (F): N 113.150 113.150 116.195 -3.045 RESID 515 (F): HA 5.793 5.793 5.091 0.702 RESID 515 (F): C 176.420 176.420 176.286 0.134 RESID 515 (F): CA 55.966 55.966 55.434 0.532 RESID 515 (F): CB 38.644 38.644 38.511 0.133 RESID 515 (F): H 7.592 7.592 7.670 -0.078 RESID 516 (S): N 116.649 116.649 117.469 -0.820 RESID 516 (S): HA 4.062 4.062 4.318 -0.256 RESID 516 (S): C 178.631 178.631 176.268 2.363 RESID 516 (S): CA 62.695 62.695 62.037 0.658 RESID 516 (S): CB 62.147 62.147 63.119 -0.972 RESID 516 (S): H 7.527 7.527 7.489 0.038 RESID 517 (M): N 124.591 124.591 119.568 5.023 RESID 517 (M): HA 4.122 4.122 4.488 -0.366 RESID 517 (M): C 177.503 177.503 177.587 -0.084 RESID 517 (M): CA 59.707 59.707 56.602 3.104 RESID 517 (M): CB 32.304 32.304 32.088 0.216 RESID 517 (M): H 9.271 9.271 8.313 0.958 RESID 518 (L): N 123.039 123.039 120.998 2.041 RESID 518 (L): HA 3.893 3.893 4.040 -0.147 RESID 518 (L): C 178.414 178.414 178.001 0.413 RESID 518 (L): CA 58.118 58.118 58.042 0.076 RESID 518 (L): CB 41.221 41.221 41.768 -0.547 RESID 518 (L): H 8.587 8.587 8.052 0.535 RESID 519 (V): N 118.518 118.518 119.156 -0.638 RESID 519 (V): HA 3.322 3.322 3.566 -0.244 RESID 519 (V): C 178.032 178.032 177.911 0.121 RESID 519 (V): CA 67.874 67.874 67.271 0.603 RESID 519 (V): CB 31.600 31.600 30.824 0.776 RESID 519 (V): H 9.070 9.070 8.141 0.929 RESID 520 (A): N 122.534 122.534 120.654 1.880 RESID 520 (A): HA 4.165 4.165 4.002 0.163 RESID 520 (A): C 180.604 180.604 179.349 1.255 RESID 520 (A): CA 55.125 55.125 54.981 0.144 RESID 520 (A): CB 17.702 17.702 17.846 -0.144 RESID 520 (A): H 7.594 7.594 7.597 -0.003 RESID 521 (A): N 123.185 123.185 122.361 0.824 RESID 521 (A): HA 3.945 3.945 3.932 0.013 RESID 521 (A): C 178.468 178.468 179.432 -0.964 RESID 521 (A): CA 54.905 54.905 54.754 0.151 RESID 521 (A): CB 17.956 17.956 18.445 -0.489 RESID 521 (A): H 8.549 8.549 7.605 0.944 RESID 522 (I): N 120.269 120.269 118.944 1.325 RESID 522 (I): HA 3.275 3.275 3.505 -0.230 RESID 522 (I): C 178.024 178.024 177.848 0.176 RESID 522 (I): CA 66.015 66.015 65.123 0.892 RESID 522 (I): CB 38.407 38.407 37.397 1.010 RESID 522 (I): H 8.963 8.963 8.464 0.499 RESID 523 (Q): N 118.677 118.677 120.369 -1.692 RESID 523 (Q): HA 4.169 4.169 3.993 0.176 RESID 523 (Q): C 180.200 180.200 179.225 0.975 RESID 523 (Q): CA 58.567 58.567 58.952 -0.385 RESID 523 (Q): CB 27.611 27.611 28.428 -0.817 RESID 523 (Q): H 7.976 7.976 8.432 -0.456 RESID 524 (S): N 117.810 117.810 116.131 1.679 RESID 524 (S): C 175.679 175.679 175.980 -0.301 RESID 524 (S): CA 62.046 62.046 61.296 0.750 RESID 524 (S): CB 63.015 63.015 62.870 0.145 RESID 524 (S): H 8.311 8.311 8.217 0.094 RESID 525 (A): N 119.017 119.017 120.121 -1.104 RESID 525 (A): HA 4.307 4.307 4.235 0.072 RESID 525 (A): C 176.838 176.838 178.145 -1.307 RESID 525 (A): CA 52.205 52.205 52.486 -0.281 RESID 525 (A): CB 19.912 19.912 18.947 0.965 RESID 525 (A): H 8.322 8.322 7.502 0.820 RESID 526 (G): N 105.650 105.650 106.324 -0.674 RESID 526 (G): C 176.606 176.606 175.464 1.142 RESID 526 (G): CA 46.361 46.361 45.971 0.390 RESID 526 (G): H 7.749 7.749 7.943 -0.194 RESID 527 (L): N 118.441 118.441 113.693 4.748 RESID 527 (L): HA 4.452 4.452 4.797 -0.345 RESID 527 (L): C 175.786 175.786 178.015 -2.229 RESID 527 (L): CA 54.774 54.774 53.873 0.901 RESID 527 (L): CB 45.162 45.162 40.548 4.614 RESID 527 (L): H 8.100 8.100 7.286 0.814 RESID 528 (T): N 117.975 117.975 118.820 -0.845 RESID 528 (T): HA 3.539 3.539 3.867 -0.328 RESID 528 (T): C 175.468 175.468 176.125 -0.657 RESID 528 (T): CA 66.819 66.819 67.211 -0.392 RESID 528 (T): CB 68.696 68.696 68.158 0.538 RESID 528 (T): H 7.584 7.584 8.283 -0.699 RESID 529 (E): N 117.727 117.727 119.416 -1.689 RESID 529 (E): HA 3.986 3.986 4.116 -0.130 RESID 529 (E): C 179.348 179.348 178.620 0.728 RESID 529 (E): CA 59.738 59.738 59.438 0.300 RESID 529 (E): CB 28.596 28.596 28.613 -0.017 RESID 529 (E): H 8.304 8.304 8.788 -0.484 RESID 530 (T): N 116.063 116.063 115.718 0.345 RESID 530 (T): HA 3.758 3.758 4.111 -0.353 RESID 530 (T): C 175.858 175.858 176.136 -0.278 RESID 530 (T): CA 67.207 67.207 66.191 1.016 RESID 530 (T): CB 69.145 69.145 68.855 0.290 RESID 530 (T): H 7.698 7.698 7.954 -0.256 RESID 531 (L): N 116.755 116.755 120.996 -4.241 RESID 531 (L): HA 3.921 3.921 3.860 0.061 RESID 531 (L): C 176.163 176.163 178.228 -2.065 RESID 531 (L): CA 55.681 55.681 56.359 -0.678 RESID 531 (L): CB 41.417 41.417 41.177 0.240 RESID 531 (L): H 7.108 7.108 7.396 -0.288 RESID 532 (N): N 118.731 118.731 117.690 1.041 RESID 532 (N): HA 4.973 4.973 4.559 0.414 RESID 532 (N): C 174.820 174.820 175.300 -0.480 RESID 532 (N): CA 52.139 52.139 54.020 -1.881 RESID 532 (N): CB 40.952 40.952 39.049 1.903 RESID 532 (N): H 7.751 7.751 8.301 -0.550 RESID 533 (R): N 119.562 119.562 119.994 -0.432 RESID 533 (R): HA 4.531 4.531 4.345 0.186 RESID 533 (R): C 175.355 175.355 175.368 -0.013 RESID 533 (R): CA 55.591 55.591 56.181 -0.590 RESID 533 (R): CB 32.007 32.007 30.938 1.069 RESID 533 (R): H 7.296 7.296 7.206 0.090 RESID 534 (E): N 120.049 120.049 122.492 -2.443 RESID 534 (E): HA 4.238 4.238 4.274 -0.036 RESID 534 (E): C 176.281 176.281 176.145 0.136 RESID 534 (E): CA 57.698 57.698 56.678 1.020 RESID 534 (E): CB 29.807 29.807 30.018 -0.211 RESID 534 (E): H 8.508 8.508 8.480 0.028 RESID 535 (G): N 110.987 110.987 112.632 -1.645 RESID 535 (G): C 170.566 170.566 172.281 -1.715 RESID 535 (G): CA 44.853 44.853 45.267 -0.414 RESID 535 (G): H 7.949 7.949 8.619 -0.670 RESID 536 (V): N 114.744 114.744 117.990 -3.246 RESID 536 (V): HA 4.126 4.126 4.663 -0.537 RESID 536 (V): C 173.026 173.026 173.642 -0.616 RESID 536 (V): CA 59.318 59.318 60.222 -0.904 RESID 536 (V): CB 33.633 33.633 34.264 -0.631 RESID 536 (V): H 7.189 7.189 7.681 -0.492 RESID 537 (Y): N 117.326 117.326 123.742 -6.416 RESID 537 (Y): HA 5.187 5.187 4.978 0.209 RESID 537 (Y): C 176.236 176.236 174.840 1.396 RESID 537 (Y): CA 56.755 56.755 56.999 -0.244 RESID 537 (Y): CB 42.471 42.471 42.897 -0.426 RESID 537 (Y): H 7.491 7.491 8.108 -0.617 RESID 538 (T): N 117.089 117.089 120.010 -2.921 RESID 538 (T): HA 4.789 4.789 4.980 -0.191 RESID 538 (T): C 173.433 173.433 173.459 -0.026 RESID 538 (T): CA 62.170 62.170 62.032 0.138 RESID 538 (T): CB 70.774 70.774 69.614 1.160 RESID 538 (T): H 7.902 7.902 8.507 -0.605 RESID 539 (V): N 126.906 126.906 128.790 -1.884 RESID 539 (V): HA 4.523 4.523 5.133 -0.610 RESID 539 (V): C 173.960 173.960 174.736 -0.776 RESID 539 (V): CA 61.184 61.184 60.895 0.289 RESID 539 (V): CB 33.968 33.968 32.909 1.059 RESID 539 (V): H 9.183 9.183 8.937 0.246 RESID 540 (F): N 128.634 128.634 128.840 -0.206 RESID 540 (F): HA 5.332 5.332 4.878 0.454 RESID 540 (F): C 173.378 173.378 175.395 -2.017 RESID 540 (F): CA 57.718 57.718 57.510 0.208 RESID 540 (F): CB 38.255 38.255 39.106 -0.851 RESID 540 (F): H 9.084 9.084 8.302 0.782 RESID 541 (A): N 125.989 125.989 129.673 -3.684 RESID 541 (A): HA 4.499 4.499 4.857 -0.358 RESID 541 (A): CA 49.035 49.035 48.846 0.189 RESID 541 (A): CB 22.804 22.804 19.617 3.187 RESID 541 (A): H 8.572 8.572 8.968 -0.396 RESID 542 (P): HA 5.030 5.030 5.555 -0.525 RESID 542 (P): C 177.796 177.796 177.393 0.403 RESID 542 (P): CA 60.823 60.823 61.908 -1.085 RESID 542 (P): CB 31.462 31.462 33.039 -1.577 RESID 543 (T): N 111.786 111.786 113.979 -2.193 RESID 543 (T): HA 4.423 4.423 4.578 -0.155 RESID 543 (T): C 176.323 176.323 175.665 0.658 RESID 543 (T): CA 60.816 60.816 59.528 1.288 RESID 543 (T): CB 71.498 71.498 70.305 1.193 RESID 543 (T): H 7.739 7.739 8.081 -0.342 RESID 544 (N): N 118.432 118.432 118.427 0.005 RESID 544 (N): HA 4.621 4.621 4.423 0.198 RESID 544 (N): C 177.738 177.738 177.272 0.466 RESID 544 (N): CA 56.092 56.092 56.674 -0.582 RESID 544 (N): CB 37.329 37.329 38.440 -1.111 RESID 544 (N): H 8.679 8.679 8.432 0.247 RESID 545 (E): N 117.774 117.774 119.222 -1.448 RESID 545 (E): HA 3.800 3.800 4.018 -0.218 RESID 545 (E): C 178.277 178.277 177.554 0.723 RESID 545 (E): CA 60.129 60.129 58.821 1.308 RESID 545 (E): CB 29.254 29.254 29.227 0.027 RESID 545 (E): H 8.213 8.213 7.986 0.227 RESID 546 (A): N 121.430 121.430 120.958 0.472 RESID 546 (A): HA 3.965 3.965 4.171 -0.206 RESID 546 (A): C 180.270 180.270 180.192 0.078 RESID 546 (A): CA 54.894 54.894 54.465 0.429 RESID 546 (A): CB 19.469 19.469 18.269 1.200 RESID 546 (A): H 7.344 7.344 7.112 0.232 RESID 547 (F): N 115.617 115.617 115.902 -0.285 RESID 547 (F): HA 3.923 3.923 4.011 -0.088 RESID 547 (F): C 178.849 178.849 175.849 3.000 RESID 547 (F): CA 61.460 61.460 59.122 2.338 RESID 547 (F): CB 38.400 38.400 37.668 0.732 RESID 547 (F): H 7.128 7.128 7.062 0.066 RESID 548 (R): N 118.721 118.721 117.463 1.258 RESID 548 (R): C 175.961 175.961 176.604 -0.643 RESID 548 (R): CA 58.359 58.359 56.542 1.817 RESID 548 (R): CB 30.082 30.082 30.891 -0.809 RESID 548 (R): H 8.233 8.233 7.430 0.803 RESID 549 (A): N 118.911 118.911 121.552 -2.641 RESID 549 (A): HA 4.309 4.309 4.270 0.039 RESID 549 (A): C 178.758 178.758 177.642 1.116 RESID 549 (A): CA 52.405 52.405 52.932 -0.527 RESID 549 (A): CB 18.856 18.856 19.330 -0.474 RESID 549 (A): H 7.166 7.166 7.420 -0.254 RESID 550 (L): N 119.543 119.543 120.668 -1.125 RESID 550 (L): HA 4.541 4.541 4.690 -0.149 RESID 550 (L): CA 53.504 53.504 52.006 1.498 RESID 550 (L): CB 41.195 41.195 42.575 -1.381 RESID 550 (L): H 7.130 7.130 7.509 -0.379 RESID 551 (P): HA 4.780 4.780 4.720 0.060 RESID 551 (P): CA 61.356 61.356 61.819 -0.463 RESID 551 (P): CB 31.589 31.589 31.551 0.038 RESID 552 (P): HA 4.415 4.415 4.238 0.177 RESID 552 (P): CA 65.934 65.934 65.545 0.389 RESID 552 (P): CB 32.117 32.117 31.907 0.210 RESID 553 (R): C 178.861 178.861 178.654 0.207 RESID 553 (R): CA 59.040 59.040 59.503 -0.463 RESID 553 (R): CB 29.650 29.650 29.890 -0.240 RESID 554 (E): N 120.619 120.619 119.333 1.286 RESID 554 (E): HA 4.569 4.569 4.294 0.275 RESID 554 (E): CA 57.913 57.913 58.661 -0.748 RESID 554 (E): CB 29.799 29.799 29.758 0.041 RESID 554 (E): H 7.713 7.713 8.057 -0.344 RESID 555 (W): N 120.789 120.789 122.699 -1.910 RESID 555 (W): HA 4.790 4.790 4.492 0.298 RESID 555 (W): C 176.837 176.837 178.328 -1.491 RESID 555 (W): CA 59.458 59.458 61.635 -2.177 RESID 555 (W): CB 30.606 30.606 29.665 0.941 RESID 555 (W): H 8.151 8.151 8.171 -0.020 RESID 556 (S): N 110.579 110.579 113.367 -2.788 RESID 556 (S): HA 4.169 4.169 4.177 -0.008 RESID 556 (S): C 177.169 177.169 176.386 0.783 RESID 556 (S): CA 61.964 61.964 61.205 0.759 RESID 556 (S): H 8.263 8.263 8.481 -0.218 RESID 557 (R): N 122.546 122.546 119.234 3.312 RESID 557 (R): CA 59.314 59.314 58.197 1.117 RESID 557 (R): CB 30.188 30.188 30.244 -0.056 RESID 557 (R): H 7.594 7.594 7.503 0.091 RESID 558 (L): N 120.695 120.695 121.262 -0.567 RESID 558 (L): HA 3.902 3.902 3.905 -0.003 RESID 558 (L): C 178.293 178.293 179.120 -0.827 RESID 558 (L): CA 57.989 57.989 57.225 0.764 RESID 558 (L): CB 41.974 41.974 41.430 0.544 RESID 558 (L): H 8.143 8.143 7.572 0.571 RESID 559 (L): N 115.713 115.713 116.374 -0.661 RESID 559 (L): HA 3.643 3.643 4.061 -0.418 RESID 559 (L): C 178.818 178.818 178.911 -0.093 RESID 559 (L): CA 56.773 56.773 56.879 -0.106 RESID 559 (L): CB 41.434 41.434 41.217 0.217 RESID 559 (L): H 7.725 7.725 7.447 0.278 RESID 560 (G): N 103.312 103.312 106.353 -3.041 RESID 560 (G): C 173.364 173.364 173.898 -0.534 RESID 560 (G): CA 45.029 45.029 45.048 -0.019 RESID 560 (G): H 7.311 7.311 7.747 -0.436 RESID 561 (D): N 122.455 122.455 120.459 1.996 RESID 561 (D): HA 4.847 4.847 4.830 0.017 RESID 561 (D): C 173.909 173.909 175.579 -1.670 RESID 561 (D): CA 52.302 52.302 52.648 -0.346 RESID 561 (D): CB 41.362 41.362 43.592 -2.230 RESID 561 (D): H 7.532 7.532 7.987 -0.455 RESID 562 (A): N 125.643 125.643 128.215 -2.572 RESID 562 (A): HA 4.019 4.019 4.124 -0.105 RESID 562 (A): C 180.109 180.109 178.890 1.219 RESID 562 (A): CA 55.660 55.660 54.874 0.786 RESID 562 (A): CB 18.980 18.980 19.136 -0.156 RESID 562 (A): H 8.372 8.372 8.776 -0.404 RESID 563 (K): N 117.354 117.354 118.689 -1.335 RESID 563 (K): HA 4.116 4.116 4.029 0.087 RESID 563 (K): C 179.293 179.293 179.031 0.262 RESID 563 (K): CA 59.459 59.459 59.586 -0.127 RESID 563 (K): CB 32.165 32.165 32.046 0.119 RESID 563 (K): H 8.111 8.111 7.987 0.124 RESID 564 (E): N 120.953 120.953 120.337 0.616 RESID 564 (E): HA 4.207 4.207 4.025 0.182 RESID 564 (E): C 179.679 179.679 178.991 0.688 RESID 564 (E): CA 58.683 58.683 59.118 -0.436 RESID 564 (E): CB 29.403 29.403 29.600 -0.197 RESID 564 (E): H 7.725 7.725 7.972 -0.247 RESID 565 (L): N 120.534 120.534 120.481 0.053 RESID 565 (L): HA 4.117 4.117 3.911 0.206 RESID 565 (L): C 178.692 178.692 177.951 0.741 RESID 565 (L): CA 57.883 57.883 57.389 0.494 RESID 565 (L): CB 40.916 40.916 41.969 -1.053 RESID 565 (L): H 8.668 8.668 7.638 1.030 RESID 566 (A): N 119.170 119.170 121.135 -1.965 RESID 566 (A): HA 3.904 3.904 3.824 0.080 RESID 566 (A): C 179.042 179.042 179.275 -0.233 RESID 566 (A): CA 55.916 55.916 55.278 0.638 RESID 566 (A): CB 17.972 17.972 17.875 0.097 RESID 566 (A): H 8.474 8.474 8.402 0.072 RESID 567 (N): N 115.725 115.725 117.534 -1.809 RESID 567 (N): HA 4.479 4.479 4.450 0.029 RESID 567 (N): CA 57.014 57.014 56.594 0.420 RESID 567 (N): CB 38.597 38.597 38.350 0.247 RESID 567 (N): H 7.555 7.555 8.026 -0.471 RESID 568 (I): N 118.231 118.231 120.094 -1.863 RESID 568 (I): HA 4.125 4.125 3.895 0.230 RESID 568 (I): C 179.766 179.766 178.643 1.123 RESID 568 (I): CA 64.168 64.168 64.289 -0.121 RESID 568 (I): CB 38.547 38.547 38.117 0.430 RESID 568 (I): H 7.832 7.832 7.293 0.539 RESID 569 (L): N 120.962 120.962 121.138 -0.176 RESID 569 (L): HA 4.114 4.114 3.915 0.199 RESID 569 (L): C 179.633 179.633 179.415 0.218 RESID 569 (L): CA 58.463 58.463 57.827 0.636 RESID 569 (L): CB 42.056 42.056 40.606 1.450 RESID 569 (L): H 8.705 8.705 8.516 0.189 RESID 570 (K): N 116.318 116.318 118.549 -2.231 RESID 570 (K): HA 3.933 3.933 4.049 -0.116 RESID 570 (K): C 177.691 177.691 178.433 -0.742 RESID 570 (K): CA 60.750 60.750 59.380 1.370 RESID 570 (K): CB 32.439 32.439 32.409 0.030 RESID 570 (K): H 8.889 8.889 8.051 0.838 RESID 571 (Y): N 119.628 119.628 117.696 1.932 RESID 571 (Y): HA 4.596 4.596 4.468 0.128 RESID 571 (Y): C 171.958 171.958 176.099 -4.141 RESID 571 (Y): CA 59.022 59.022 59.707 -0.685 RESID 571 (Y): CB 38.970 38.970 38.626 0.344 RESID 571 (Y): H 7.557 7.557 7.956 -0.399 RESID 572 (H): N 108.692 108.692 116.149 -7.457 RESID 572 (H): HA 4.206 4.206 4.467 -0.261 RESID 572 (H): C 173.668 173.668 174.367 -0.699 RESID 572 (H): CA 58.880 58.880 58.024 0.856 RESID 572 (H): CB 28.164 28.164 29.950 -1.786 RESID 572 (H): H 7.583 7.583 7.696 -0.113 RESID 573 (I): N 117.585 117.585 119.546 -1.961 RESID 573 (I): HA 5.236 5.236 4.700 0.536 RESID 573 (I): C 175.634 175.634 174.965 0.669 RESID 573 (I): CA 59.501 59.501 60.178 -0.677 RESID 573 (I): CB 40.955 40.955 39.962 0.993 RESID 573 (I): H 7.283 7.283 7.206 0.077 RESID 574 (G): N 111.783 111.783 112.648 -0.865 RESID 574 (G): C 173.914 173.914 175.856 -1.942 RESID 574 (G): CA 43.960 43.960 43.697 0.263 RESID 574 (G): H 10.218 10.218 8.950 1.268 RESID 575 (D): N 120.537 120.537 120.839 -0.302 RESID 575 (D): HA 4.759 4.759 4.395 0.364 RESID 575 (D): C 174.756 174.756 175.804 -1.048 RESID 575 (D): CA 53.707 53.707 57.170 -3.463 RESID 575 (D): CB 41.029 41.029 41.216 -0.187 RESID 575 (D): H 8.361 8.361 8.551 -0.190 RESID 576 (E): N 114.270 114.270 114.341 -0.071 RESID 576 (E): HA 4.472 4.472 4.487 -0.015 RESID 576 (E): CA 54.500 54.500 54.501 -0.001 RESID 576 (E): CB 33.422 33.422 31.941 1.481 RESID 576 (E): H 7.266 7.266 7.811 -0.545 RESID 577 (I): N 120.961 120.961 120.898 0.063 RESID 577 (I): HA 3.570 3.570 4.415 -0.845 RESID 577 (I): C 174.815 174.815 175.667 -0.852 RESID 577 (I): CA 62.347 62.347 61.733 0.614 RESID 577 (I): CB 38.390 38.390 38.055 0.335 RESID 577 (I): H 8.514 8.514 8.537 -0.023 RESID 578 (L): N 132.660 132.660 131.450 1.210 RESID 578 (L): HA 4.779 4.779 4.677 0.102 RESID 578 (L): C 174.161 174.161 175.478 -1.317 RESID 578 (L): CA 53.881 53.881 53.299 0.582 RESID 578 (L): CB 44.088 44.088 42.998 1.090 RESID 578 (L): H 7.973 7.973 8.941 -0.968 RESID 579 (V): N 118.506 118.506 119.844 -1.338 RESID 579 (V): HA 4.767 4.767 4.386 0.381 RESID 579 (V): C 178.415 178.415 177.056 1.359 RESID 579 (V): CA 59.505 59.505 61.028 -1.523 RESID 579 (V): CB 33.491 33.491 32.704 0.787 RESID 579 (V): H 7.968 7.968 8.004 -0.036 RESID 580 (S): N 121.910 121.910 117.437 4.473 RESID 580 (S): HA 3.828 3.828 4.284 -0.456 RESID 580 (S): C 177.014 177.014 175.526 1.488 RESID 580 (S): CA 62.856 62.856 60.861 1.995 RESID 580 (S): CB 62.118 62.118 63.159 -1.041 RESID 580 (S): H 11.091 11.091 9.357 1.734 RESID 581 (G): N 107.507 107.507 106.434 1.073 RESID 581 (G): C 174.753 174.753 175.323 -0.570 RESID 581 (G): CA 45.933 45.933 45.710 0.223 RESID 581 (G): H 8.283 8.283 7.855 0.428 RESID 582 (G): N 107.844 107.844 108.293 -0.449 RESID 582 (G): C 174.383 174.383 174.769 -0.386 RESID 582 (G): CA 44.437 44.437 44.255 0.182 RESID 582 (G): H 8.244 8.244 7.837 0.407 RESID 583 (I): N 120.981 120.981 123.675 -2.694 RESID 583 (I): HA 3.820 3.820 3.910 -0.090 RESID 583 (I): C 175.634 175.634 175.618 0.016 RESID 583 (I): CA 62.879 62.879 62.180 0.699 RESID 583 (I): CB 39.028 39.028 36.047 2.981 RESID 583 (I): H 7.307 7.307 7.347 -0.040 RESID 584 (G): N 112.078 112.078 114.914 -2.836 RESID 584 (G): C 173.113 173.113 174.366 -1.253 RESID 584 (G): CA 45.639 45.639 44.913 0.726 RESID 584 (G): H 7.953 7.953 7.712 0.241 RESID 585 (A): N 125.109 125.109 123.544 1.565 RESID 585 (A): HA 4.312 4.312 4.207 0.105 RESID 585 (A): C 177.336 177.336 177.394 -0.058 RESID 585 (A): CA 54.080 54.080 54.436 -0.356 RESID 585 (A): CB 19.745 19.745 19.327 0.418 RESID 585 (A): H 8.295 8.295 8.296 -0.001 RESID 586 (L): N 118.488 118.488 117.114 1.374 RESID 586 (L): HA 4.716 4.716 4.634 0.082 RESID 586 (L): C 175.578 175.578 174.984 0.594 RESID 586 (L): CA 56.100 56.100 54.770 1.330 RESID 586 (L): CB 43.651 43.651 45.086 -1.435 RESID 586 (L): H 7.801 7.801 7.505 0.296 RESID 587 (V): N 127.976 127.976 125.355 2.621 RESID 587 (V): HA 4.308 4.308 4.476 -0.168 RESID 587 (V): C 174.142 174.142 174.238 -0.096 RESID 587 (V): CA 61.428 61.428 60.857 0.571 RESID 587 (V): CB 35.784 35.784 35.618 0.166 RESID 587 (V): H 9.510 9.510 9.300 0.210 RESID 588 (R): N 125.359 125.359 125.749 -0.390 RESID 588 (R): HA 5.257 5.257 5.073 0.184 RESID 588 (R): C 175.003 175.003 175.618 -0.615 RESID 588 (R): CA 54.807 54.807 54.938 -0.131 RESID 588 (R): H 8.622 8.622 8.514 0.108 RESID 589 (L): N 127.862 127.862 126.577 1.285 RESID 589 (L): HA 4.572 4.572 4.635 -0.063 RESID 589 (L): C 174.955 174.955 175.664 -0.709 RESID 589 (L): CA 53.115 53.115 53.560 -0.445 RESID 589 (L): CB 46.021 46.021 44.630 1.391 RESID 589 (L): H 8.830 8.830 8.902 -0.072 RESID 590 (K): N 129.215 129.215 126.071 3.144 RESID 590 (K): HA 4.062 4.062 4.557 -0.495 RESID 590 (K): C 174.635 174.635 176.760 -2.125 RESID 590 (K): CA 58.307 58.307 56.651 1.656 RESID 590 (K): CB 32.514 32.514 32.847 -0.333 RESID 590 (K): H 9.429 9.429 8.799 0.630 RESID 591 (S): N 121.512 121.512 117.521 3.991 RESID 591 (S): HA 5.581 5.581 5.307 0.274 RESID 591 (S): C 178.007 178.007 175.804 2.203 RESID 591 (S): CA 58.234 58.234 56.295 1.939 RESID 591 (S): CB 67.287 67.287 65.924 1.363 RESID 591 (S): H 7.995 7.995 8.369 -0.374 RESID 592 (L): N 121.124 121.124 119.316 1.808 RESID 592 (L): HA 4.300 4.300 4.310 -0.010 RESID 592 (L): C 178.518 178.518 178.742 -0.224 RESID 592 (L): CA 57.245 57.245 56.672 0.573 RESID 592 (L): CB 41.313 41.313 42.127 -0.814 RESID 592 (L): H 9.336 9.336 8.285 1.051 RESID 593 (Q): N 118.739 118.739 118.388 0.351 RESID 593 (Q): HA 4.249 4.249 4.156 0.093 RESID 593 (Q): C 176.082 176.082 177.278 -1.196 RESID 593 (Q): CA 56.540 56.540 57.579 -1.039 RESID 593 (Q): CB 27.654 27.654 29.743 -2.089 RESID 593 (Q): H 7.491 7.491 7.723 -0.232 RESID 594 (G): N 109.382 109.382 105.922 3.460 RESID 594 (G): C 174.393 174.393 173.587 0.806 RESID 594 (G): CA 45.457 45.457 44.718 0.739 RESID 594 (G): H 7.631 7.631 7.934 -0.303 RESID 595 (D): N 121.087 121.087 121.739 -0.652 RESID 595 (D): HA 4.863 4.863 4.811 0.052 RESID 595 (D): C 177.273 177.273 174.551 2.722 RESID 595 (D): CA 54.520 54.520 52.847 1.673 RESID 595 (D): CB 41.277 41.277 42.733 -1.456 RESID 595 (D): H 8.650 8.650 8.171 0.479 RESID 596 (K): N 119.713 119.713 118.204 1.509 RESID 596 (K): HA 5.025 5.025 4.801 0.224 RESID 596 (K): C 176.566 176.566 175.640 0.926 RESID 596 (K): CA 56.274 56.274 54.795 1.479 RESID 596 (K): CB 33.771 33.771 34.956 -1.185 RESID 596 (K): H 9.028 9.028 8.332 0.696 RESID 597 (L): N 125.754 125.754 124.954 0.800 RESID 597 (L): HA 4.398 4.398 4.329 0.069 RESID 597 (L): C 176.144 176.144 176.387 -0.243 RESID 597 (L): CA 53.899 53.899 54.259 -0.360 RESID 597 (L): CB 45.148 45.148 42.243 2.905 RESID 597 (L): H 9.336 9.336 9.205 0.131 RESID 598 (E): N 121.101 121.101 126.971 -5.870 RESID 598 (E): HA 4.662 4.662 4.368 0.294 RESID 598 (E): C 175.132 175.132 174.928 0.204 RESID 598 (E): CA 55.714 55.714 55.773 -0.059 RESID 598 (E): CB 30.542 30.542 29.890 0.652 RESID 598 (E): H 8.368 8.368 8.781 -0.413 RESID 599 (V): N 130.595 130.595 128.010 2.585 RESID 599 (V): HA 5.046 5.046 4.874 0.172 RESID 599 (V): C 173.759 173.759 173.582 0.177 RESID 599 (V): CA 61.081 61.081 59.383 1.698 RESID 599 (V): CB 32.873 32.873 34.535 -1.663 RESID 599 (V): H 9.337 9.337 8.070 1.267 RESID 600 (S): N 119.887 119.887 123.479 -3.592 RESID 600 (S): HA 4.943 4.943 4.814 0.129 RESID 600 (S): C 171.934 171.934 172.151 -0.217 RESID 600 (S): CA 56.540 56.540 56.864 -0.324 RESID 600 (S): CB 67.405 67.405 66.142 1.263 RESID 600 (S): H 9.033 9.033 9.045 -0.012 RESID 601 (L): N 123.007 123.007 122.593 0.414 RESID 601 (L): HA 5.047 5.047 4.860 0.187 RESID 601 (L): C 175.767 175.767 174.711 1.056 RESID 601 (L): CA 54.324 54.324 54.136 0.188 RESID 601 (L): CB 45.374 45.374 43.724 1.650 RESID 601 (L): H 7.930 7.930 8.675 -0.745 RESID 602 (K): N 126.480 126.480 125.157 1.323 RESID 602 (K): HA 4.457 4.457 4.603 -0.146 RESID 602 (K): CA 55.707 55.707 55.458 0.249 RESID 602 (K): CB 35.032 35.032 35.185 -0.153 RESID 602 (K): H 8.335 8.335 9.080 -0.745 RESID 603 (N): HA 4.296 4.296 4.367 -0.071 RESID 603 (N): C 174.156 174.156 174.969 -0.813 RESID 603 (N): CA 54.724 54.724 53.843 0.881 RESID 603 (N): CB 37.168 37.168 37.619 -0.451 RESID 604 (N): N 108.763 108.763 111.987 -3.224 RESID 604 (N): HA 4.167 4.167 4.336 -0.169 RESID 604 (N): C 173.754 173.754 173.681 0.073 RESID 604 (N): CA 55.146 55.146 54.313 0.833 RESID 604 (N): CB 38.249 38.249 38.331 -0.082 RESID 604 (N): H 8.682 8.682 8.596 0.086 RESID 605 (V): N 121.612 121.612 117.556 4.056 RESID 605 (V): HA 4.285 4.285 4.435 -0.150 RESID 605 (V): C 176.332 176.332 174.324 2.008 RESID 605 (V): CA 62.112 62.112 59.611 2.501 RESID 605 (V): CB 34.425 34.425 34.718 -0.293 RESID 605 (V): H 7.906 7.906 7.457 0.449 RESID 606 (V): N 133.233 133.233 126.325 6.908 RESID 606 (V): HA 4.615 4.615 4.496 0.119 RESID 606 (V): C 174.697 174.697 175.494 -0.797 RESID 606 (V): CA 61.712 61.712 62.636 -0.924 RESID 606 (V): CB 32.254 32.254 32.568 -0.313 RESID 606 (V): H 9.422 9.422 8.789 0.633 RESID 607 (S): N 120.829 120.829 123.416 -2.587 RESID 607 (S): HA 5.360 5.360 5.290 0.070 RESID 607 (S): C 171.938 171.938 173.211 -1.273 RESID 607 (S): CA 57.031 57.031 56.768 0.263 RESID 607 (S): CB 66.490 66.490 64.695 1.795 RESID 607 (S): H 9.113 9.113 9.254 -0.141 RESID 608 (V): N 121.130 121.130 125.493 -4.363 RESID 608 (V): HA 4.797 4.797 4.660 0.137 RESID 608 (V): C 173.930 173.930 174.995 -1.065 RESID 608 (V): CA 57.351 57.351 59.675 -2.324 RESID 608 (V): CB 33.964 33.964 34.009 -0.045 RESID 608 (V): H 9.120 9.120 8.728 0.392 RESID 609 (N): N 128.284 128.284 126.630 1.654 RESID 609 (N): HA 4.271 4.271 4.316 -0.045 RESID 609 (N): C 175.369 175.369 174.758 0.611 RESID 609 (N): CA 54.004 54.004 54.624 -0.620 RESID 609 (N): CB 35.927 35.927 36.745 -0.818 RESID 609 (N): H 9.777 9.777 9.049 0.728 RESID 610 (K): N 107.711 107.711 109.442 -1.731 RESID 610 (K): HA 3.660 3.660 3.942 -0.282 RESID 610 (K): C 175.573 175.573 175.558 0.015 RESID 610 (K): CA 58.404 58.404 58.141 0.263 RESID 610 (K): CB 30.549 30.549 31.393 -0.844 RESID 610 (K): H 8.290 8.290 7.909 0.381 RESID 611 (E): N 125.822 125.822 119.915 5.907 RESID 611 (E): HA 4.763 4.763 4.772 -0.009 RESID 611 (E): CA 52.981 52.981 53.355 -0.374 RESID 611 (E): CB 29.509 29.509 30.398 -0.889 RESID 611 (E): H 8.595 8.595 7.716 0.879 RESID 612 (P): HA 4.682 4.682 4.737 -0.055 RESID 612 (P): C 177.310 177.310 176.353 0.957 RESID 612 (P): CA 62.649 62.649 62.636 0.013 RESID 612 (P): CB 32.139 32.139 31.939 0.200 RESID 613 (V): N 124.773 124.773 123.626 1.147 RESID 613 (V): HA 4.274 4.274 4.103 0.171 RESID 613 (V): C 176.558 176.558 176.319 0.239 RESID 613 (V): CA 62.350 62.350 62.138 0.212 RESID 613 (V): CB 32.473 32.473 32.344 0.129 RESID 613 (V): H 9.214 9.214 8.618 0.596 RESID 614 (A): N 132.583 132.583 131.708 0.875 RESID 614 (A): HA 4.321 4.321 4.274 0.047 RESID 614 (A): C 178.354 178.354 177.660 0.694 RESID 614 (A): CA 53.995 53.995 53.965 0.030 RESID 614 (A): CB 19.616 19.616 20.064 -0.448 RESID 614 (A): H 8.935 8.935 8.986 -0.051 RESID 615 (E): N 115.172 115.172 117.877 -2.705 RESID 615 (E): HA 4.866 4.866 4.802 0.064 RESID 615 (E): CA 53.432 53.432 53.240 0.192 RESID 615 (E): CB 31.554 31.554 31.936 -0.382 RESID 615 (E): H 6.867 6.867 8.190 -1.323 RESID 616 (P): HA 5.651 5.651 4.806 0.845 RESID 616 (P): C 177.099 177.099 176.496 0.603 RESID 616 (P): CA 61.960 61.960 62.721 -0.761 RESID 616 (P): CB 33.618 33.618 32.866 0.752 RESID 617 (D): N 114.290 114.290 116.705 -2.415 RESID 617 (D): HA 3.881 3.881 4.083 -0.202 RESID 617 (D): C 174.967 174.967 176.282 -1.315 RESID 617 (D): CA 54.921 54.921 55.112 -0.191 RESID 617 (D): CB 37.857 37.857 40.520 -2.663 RESID 617 (D): H 9.727 9.727 7.753 1.974 RESID 618 (I): N 121.048 121.048 119.777 1.271 RESID 618 (I): HA 4.037 4.037 4.018 0.019 RESID 618 (I): C 175.869 175.869 175.485 0.384 RESID 618 (I): CA 62.807 62.807 61.163 1.644 RESID 618 (I): CB 36.618 36.618 36.678 -0.061 RESID 618 (I): H 8.750 8.750 8.140 0.610 RESID 619 (M): N 125.674 125.674 126.873 -1.199 RESID 619 (M): HA 4.601 4.601 4.467 0.134 RESID 619 (M): C 174.817 174.817 175.531 -0.714 RESID 619 (M): CA 54.936 54.936 55.614 -0.677 RESID 619 (M): CB 31.313 31.313 33.044 -1.731 RESID 619 (M): H 8.080 8.080 7.888 0.192 RESID 620 (A): N 122.849 122.849 126.455 -3.606 RESID 620 (A): HA 4.902 4.902 4.689 0.213 RESID 620 (A): C 177.908 177.908 177.639 0.269 RESID 620 (A): CA 49.986 49.986 50.411 -0.425 RESID 620 (A): CB 23.115 23.115 21.582 1.533 RESID 620 (A): H 8.377 8.377 8.554 -0.177 RESID 621 (T): N 111.104 111.104 113.374 -2.270 RESID 621 (T): HA 4.051 4.051 4.161 -0.110 RESID 621 (T): C 176.320 176.320 174.756 1.564 RESID 621 (T): CA 64.524 64.524 64.691 -0.167 RESID 621 (T): CB 68.391 68.391 68.634 -0.243 RESID 621 (T): H 9.183 9.183 8.303 0.880 RESID 622 (N): N 117.445 117.445 115.500 1.945 RESID 622 (N): HA 5.030 5.030 4.956 0.074 RESID 622 (N): C 173.263 173.263 174.405 -1.142 RESID 622 (N): CA 51.203 51.203 52.277 -1.074 RESID 622 (N): CB 37.076 37.076 39.062 -1.986 RESID 622 (N): H 7.969 7.969 8.078 -0.109 RESID 623 (G): N 102.705 102.705 106.953 -4.248 RESID 623 (G): C 169.925 169.925 171.642 -1.717 RESID 623 (G): CA 46.709 46.709 45.491 1.218 RESID 623 (G): H 6.921 6.921 7.372 -0.451 RESID 624 (V): N 119.913 119.913 119.588 0.325 RESID 624 (V): HA 4.877 4.877 4.604 0.273 RESID 624 (V): C 170.887 170.887 173.265 -2.378 RESID 624 (V): CA 58.527 58.527 59.563 -1.036 RESID 624 (V): CB 34.967 34.967 35.059 -0.092 RESID 624 (V): H 8.485 8.485 8.644 -0.159 RESID 625 (V): N 127.599 127.599 126.216 1.383 RESID 625 (V): HA 4.619 4.619 4.912 -0.293 RESID 625 (V): C 172.882 172.882 174.107 -1.225 RESID 625 (V): CA 60.534 60.534 59.846 0.688 RESID 625 (V): CB 34.184 34.184 35.048 -0.864 RESID 625 (V): H 9.106 9.106 8.684 0.422 RESID 626 (H): N 124.292 124.292 123.106 1.186 RESID 626 (H): HA 5.494 5.494 5.147 0.347 RESID 626 (H): C 175.629 175.629 174.806 0.823 RESID 626 (H): CA 53.247 53.247 54.170 -0.923 RESID 626 (H): CB 34.369 34.369 32.922 1.447 RESID 626 (H): H 8.754 8.754 8.645 0.109 RESID 627 (V): N 124.493 124.493 126.275 -1.782 RESID 627 (V): HA 4.512 4.512 4.601 -0.089 RESID 627 (V): C 176.349 176.349 175.482 0.867 RESID 627 (V): CA 64.730 64.730 63.335 1.395 RESID 627 (V): CB 32.980 32.980 32.035 0.945 RESID 627 (V): H 8.812 8.812 8.646 0.166 RESID 628 (I): N 121.077 121.077 123.044 -1.967 RESID 628 (I): HA 5.118 5.118 4.814 0.304 RESID 628 (I): C 175.190 175.190 176.352 -1.162 RESID 628 (I): CA 60.217 60.217 59.204 1.013 RESID 628 (I): CB 42.539 42.539 41.037 1.502 RESID 628 (I): H 8.629 8.629 9.231 -0.602 RESID 629 (T): N 108.406 108.406 112.417 -4.011 RESID 629 (T): HA 4.671 4.671 4.357 0.314 RESID 629 (T): C 172.980 172.980 173.893 -0.913 RESID 629 (T): CA 61.381 61.381 61.706 -0.325 RESID 629 (T): CB 68.784 68.784 69.270 -0.486 RESID 629 (T): H 9.368 9.368 8.752 0.616 RESID 630 (N): N 117.533 117.533 117.739 -0.206 RESID 630 (N): HA 4.754 4.754 4.914 -0.160 RESID 630 (N): C 172.493 172.493 173.539 -1.046 RESID 630 (N): CA 52.575 52.575 52.048 0.527 RESID 630 (N): CB 43.079 43.079 41.564 1.515 RESID 630 (N): H 7.355 7.355 7.574 -0.219 RESID 631 (V): N 117.886 117.886 120.083 -2.197 RESID 631 (V): HA 3.914 3.914 4.491 -0.577 RESID 631 (V): C 176.909 176.909 175.521 1.388 RESID 631 (V): CA 62.424 62.424 61.199 1.225 RESID 631 (V): CB 32.453 32.453 33.340 -0.887 RESID 631 (V): H 8.087 8.087 8.604 -0.517 RESID 632 (L): N 130.948 130.948 123.801 7.147 RESID 632 (L): HA 4.220 4.220 4.674 -0.454 RESID 632 (L): CA 55.468 55.468 54.218 1.250 RESID 632 (L): H 10.937 10.937 8.906 2.031 RESID 633 (Q): N 118.157 118.157 124.422 -6.265 RESID 633 (Q): HA 4.361 4.361 4.551 -0.190 RESID 633 (Q): CA 55.043 55.043 54.947 0.096 RESID 633 (Q): CB 31.449 31.449 29.934 1.515 RESID 633 (Q): H 7.992 7.992 8.721 -0.729 N HA C CA CB H RESID 503 (G): -1.231 ----- -0.185 0.922 ----- 0.204 RESID 504 (T): -0.681 0.044 -0.315 1.159 1.877 1.331 RESID 505 (V): 0.510 -0.380 -0.460 0.999 1.015 0.786 RESID 506 (M): -4.668 0.200 0.028 -1.845 -0.287 -0.676 RESID 507 (D): 0.303 -0.170 1.196 0.437 -0.490 -0.164 RESID 508 (V): 1.440 -0.126 1.677 -0.621 -0.107 -0.063 RESID 509 (L): 0.513 -0.383 0.349 0.581 0.253 0.572 RESID 510 (K): -5.161 -0.145 -0.515 0.107 0.331 0.313 RESID 511 (G): -1.896 ----- -1.099 0.713 ----- -0.442 RESID 512 (D): 0.505 0.140 ----- -0.129 0.377 -0.402 RESID 513 (N): ----- -0.130 -0.443 -0.287 -0.602 ----- RESID 514 (R): -0.589 -0.043 -1.187 0.091 0.916 0.092 RESID 515 (F): -3.045 0.702 0.134 0.532 0.133 -0.078 RESID 516 (S): -0.820 -0.256 2.363 0.658 -0.972 0.038 RESID 517 (M): 5.023 -0.366 -0.084 3.104 0.216 0.958 RESID 518 (L): 2.041 -0.147 0.413 0.076 -0.547 0.535 RESID 519 (V): -0.638 -0.244 0.121 0.603 0.776 0.929 RESID 520 (A): 1.880 0.163 1.255 0.144 -0.144 -0.003 RESID 521 (A): 0.824 0.013 -0.964 0.151 -0.489 0.944 RESID 522 (I): 1.325 -0.230 0.176 0.892 1.010 0.499 RESID 523 (Q): -1.692 0.176 0.975 -0.385 -0.817 -0.456 RESID 524 (S): 1.679 ----- -0.301 0.750 0.145 0.094 RESID 525 (A): -1.104 0.072 -1.307 -0.281 0.965 0.820 RESID 526 (G): -0.674 ----- 1.142 0.390 ----- -0.194 RESID 527 (L): 4.748 -0.345 -2.229 0.901 4.614 0.814 RESID 528 (T): -0.845 -0.328 -0.657 -0.392 0.538 -0.699 RESID 529 (E): -1.689 -0.130 0.728 0.300 -0.017 -0.484 RESID 530 (T): 0.345 -0.353 -0.278 1.016 0.290 -0.256 RESID 531 (L): -4.241 0.061 -2.065 -0.678 0.240 -0.288 RESID 532 (N): 1.041 0.414 -0.480 -1.881 1.903 -0.550 RESID 533 (R): -0.432 0.186 -0.013 -0.590 1.069 0.090 RESID 534 (E): -2.443 -0.036 0.136 1.020 -0.211 0.028 RESID 535 (G): -1.645 ----- -1.715 -0.414 ----- -0.670 RESID 536 (V): -3.246 -0.537 -0.616 -0.904 -0.631 -0.492 RESID 537 (Y): -6.416 0.209 1.396 -0.244 -0.426 -0.617 RESID 538 (T): -2.921 -0.191 -0.026 0.138 1.160 -0.605 RESID 539 (V): -1.884 -0.610 -0.776 0.289 1.059 0.246 RESID 540 (F): -0.206 0.454 -2.017 0.208 -0.851 0.782 RESID 541 (A): -3.684 -0.358 ----- 0.189 3.187 -0.396 RESID 542 (P): ----- -0.525 0.403 -1.085 -1.577 ----- RESID 543 (T): -2.193 -0.155 0.658 1.288 1.193 -0.342 RESID 544 (N): 0.005 0.198 0.466 -0.582 -1.111 0.247 RESID 545 (E): -1.448 -0.218 0.723 1.308 0.027 0.227 RESID 546 (A): 0.472 -0.206 0.078 0.429 1.200 0.232 RESID 547 (F): -0.285 -0.088 3.000 2.338 0.732 0.066 RESID 548 (R): 1.258 ----- -0.643 1.817 -0.809 0.803 RESID 549 (A): -2.641 0.039 1.116 -0.527 -0.474 -0.254 RESID 550 (L): -1.125 -0.149 ----- 1.498 -1.381 -0.379 RESID 551 (P): ----- 0.060 ----- -0.463 0.038 ----- RESID 552 (P): ----- 0.177 ----- 0.389 0.210 ----- RESID 553 (R): ----- ----- 0.207 -0.463 -0.240 ----- RESID 554 (E): 1.286 0.275 ----- -0.748 0.041 -0.344 RESID 555 (W): -1.910 0.298 -1.491 -2.177 0.941 -0.020 RESID 556 (S): -2.788 -0.008 0.783 0.759 ----- -0.218 RESID 557 (R): 3.312 ----- ----- 1.117 -0.056 0.091 RESID 558 (L): -0.567 -0.003 -0.827 0.764 0.544 0.571 RESID 559 (L): -0.661 -0.418 -0.093 -0.106 0.217 0.278 RESID 560 (G): -3.041 ----- -0.534 -0.019 ----- -0.436 RESID 561 (D): 1.996 0.017 -1.670 -0.346 -2.230 -0.455 RESID 562 (A): -2.572 -0.105 1.219 0.786 -0.156 -0.404 RESID 563 (K): -1.335 0.087 0.262 -0.127 0.119 0.124 RESID 564 (E): 0.616 0.182 0.688 -0.436 -0.197 -0.247 RESID 565 (L): 0.053 0.206 0.741 0.494 -1.053 1.030 RESID 566 (A): -1.965 0.080 -0.233 0.638 0.097 0.072 RESID 567 (N): -1.809 0.029 ----- 0.420 0.247 -0.471 RESID 568 (I): -1.863 0.230 1.123 -0.121 0.430 0.539 RESID 569 (L): -0.176 0.199 0.218 0.636 1.450 0.189 RESID 570 (K): -2.231 -0.116 -0.742 1.370 0.030 0.838 RESID 571 (Y): 1.932 0.128 -4.141 -0.685 0.344 -0.399 RESID 572 (H): -7.457 -0.261 -0.699 0.856 -1.786 -0.113 RESID 573 (I): -1.961 0.536 0.669 -0.677 0.993 0.077 RESID 574 (G): -0.865 ----- -1.942 0.263 ----- 1.268 RESID 575 (D): -0.302 0.364 -1.048 -3.463 -0.187 -0.190 RESID 576 (E): -0.071 -0.015 ----- -0.001 1.481 -0.545 RESID 577 (I): 0.063 -0.845 -0.852 0.614 0.335 -0.023 RESID 578 (L): 1.210 0.102 -1.317 0.582 1.090 -0.968 RESID 579 (V): -1.338 0.381 1.359 -1.523 0.787 -0.036 RESID 580 (S): 4.473 -0.456 1.488 1.995 -1.041 1.734 RESID 581 (G): 1.073 ----- -0.570 0.223 ----- 0.428 RESID 582 (G): -0.449 ----- -0.386 0.182 ----- 0.407 RESID 583 (I): -2.694 -0.090 0.016 0.699 2.981 -0.040 RESID 584 (G): -2.836 ----- -1.253 0.726 ----- 0.241 RESID 585 (A): 1.565 0.105 -0.058 -0.356 0.418 -0.001 RESID 586 (L): 1.374 0.082 0.594 1.330 -1.435 0.296 RESID 587 (V): 2.621 -0.168 -0.096 0.571 0.166 0.210 RESID 588 (R): -0.390 0.184 -0.615 -0.131 ----- 0.108 RESID 589 (L): 1.285 -0.063 -0.709 -0.445 1.391 -0.072 RESID 590 (K): 3.144 -0.495 -2.125 1.656 -0.333 0.630 RESID 591 (S): 3.991 0.274 2.203 1.939 1.363 -0.374 RESID 592 (L): 1.808 -0.010 -0.224 0.573 -0.814 1.051 RESID 593 (Q): 0.351 0.093 -1.196 -1.039 -2.089 -0.232 RESID 594 (G): 3.460 ----- 0.806 0.739 ----- -0.303 RESID 595 (D): -0.652 0.052 2.722 1.673 -1.456 0.479 RESID 596 (K): 1.509 0.224 0.926 1.479 -1.185 0.696 RESID 597 (L): 0.800 0.069 -0.243 -0.360 2.905 0.131 RESID 598 (E): -5.870 0.294 0.204 -0.059 0.652 -0.413 RESID 599 (V): 2.585 0.172 0.177 1.698 -1.663 1.267 RESID 600 (S): -3.592 0.129 -0.217 -0.324 1.263 -0.012 RESID 601 (L): 0.414 0.187 1.056 0.188 1.650 -0.745 RESID 602 (K): 1.323 -0.146 ----- 0.249 -0.153 -0.745 RESID 603 (N): ----- -0.071 -0.813 0.881 -0.451 ----- RESID 604 (N): -3.224 -0.169 0.073 0.833 -0.082 0.086 RESID 605 (V): 4.056 -0.150 2.008 2.501 -0.293 0.449 RESID 606 (V): 6.908 0.119 -0.797 -0.924 -0.313 0.633 RESID 607 (S): -2.587 0.070 -1.273 0.263 1.795 -0.141 RESID 608 (V): -4.363 0.137 -1.065 -2.324 -0.045 0.392 RESID 609 (N): 1.654 -0.045 0.611 -0.620 -0.818 0.728 RESID 610 (K): -1.731 -0.282 0.015 0.263 -0.844 0.381 RESID 611 (E): 5.907 -0.009 ----- -0.374 -0.889 0.879 RESID 612 (P): ----- -0.055 0.957 0.013 0.200 ----- RESID 613 (V): 1.147 0.171 0.239 0.212 0.129 0.596 RESID 614 (A): 0.875 0.047 0.694 0.030 -0.448 -0.051 RESID 615 (E): -2.705 0.064 ----- 0.192 -0.382 -1.323 RESID 616 (P): ----- 0.845 0.603 -0.761 0.752 ----- RESID 617 (D): -2.415 -0.202 -1.315 -0.191 -2.663 1.974 RESID 618 (I): 1.271 0.019 0.384 1.644 -0.061 0.610 RESID 619 (M): -1.199 0.134 -0.714 -0.677 -1.731 0.192 RESID 620 (A): -3.606 0.213 0.269 -0.425 1.533 -0.177 RESID 621 (T): -2.270 -0.110 1.564 -0.167 -0.243 0.880 RESID 622 (N): 1.945 0.074 -1.142 -1.074 -1.986 -0.109 RESID 623 (G): -4.248 ----- -1.717 1.218 ----- -0.451 RESID 624 (V): 0.325 0.273 -2.378 -1.036 -0.092 -0.159 RESID 625 (V): 1.383 -0.293 -1.225 0.688 -0.864 0.422 RESID 626 (H): 1.186 0.347 0.823 -0.923 1.447 0.109 RESID 627 (V): -1.782 -0.089 0.867 1.395 0.945 0.166 RESID 628 (I): -1.967 0.304 -1.162 1.013 1.502 -0.602 RESID 629 (T): -4.011 0.314 -0.913 -0.325 -0.486 0.616 RESID 630 (N): -0.206 -0.160 -1.046 0.527 1.515 -0.219 RESID 631 (V): -2.197 -0.577 1.388 1.225 -0.887 -0.517 RESID 632 (L): 7.147 -0.454 ----- 1.250 ----- 2.031 RESID 633 (Q): -6.265 -0.190 ----- 0.096 1.515 -0.729 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 123 Average Difference: 0.437 +/- 2.618 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 138 Average Difference: 0.009 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.132 ppm Count: 118 Average Difference: 0.087 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 132 Average Difference: -0.236 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 118 Average Difference: -0.171 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 123 Average Difference: -0.120 +/- 0.590 ppm