For BMRB entry 18883: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 121.472 2.674 RESID 387 (E): HA 4.439 4.439 4.507 -0.068 RESID 387 (E): C 176.100 176.100 175.331 0.769 RESID 387 (E): CA 56.420 56.420 56.332 0.088 RESID 387 (E): CB 30.366 30.366 30.573 -0.207 RESID 387 (E): H 8.902 8.902 8.415 0.487 RESID 388 (S): N 117.607 117.607 119.029 -1.422 RESID 388 (S): HA 4.503 4.503 4.676 -0.173 RESID 388 (S): C 174.684 174.684 174.923 -0.239 RESID 388 (S): CA 58.374 58.374 57.873 0.500 RESID 388 (S): CB 63.849 63.849 63.186 0.663 RESID 388 (S): H 8.613 8.613 8.523 0.090 RESID 389 (S): N 117.752 117.752 117.751 0.001 RESID 389 (S): HA 4.511 4.511 4.119 0.392 RESID 389 (S): C 174.805 174.805 173.993 0.812 RESID 389 (S): CA 58.504 58.504 58.756 -0.252 RESID 389 (S): CB 63.758 63.758 62.561 1.197 RESID 389 (S): H 8.508 8.508 8.725 -0.217 RESID 390 (S): N 117.479 117.479 116.616 0.863 RESID 390 (S): HA 4.469 4.469 4.375 0.094 RESID 390 (S): C 174.484 174.484 175.588 -1.104 RESID 390 (S): CA 58.619 58.619 57.789 0.830 RESID 390 (S): CB 63.764 63.764 63.863 -0.099 RESID 390 (S): H 8.398 8.398 7.866 0.532 RESID 391 (E): N 122.274 122.274 124.950 -2.676 RESID 391 (E): HA 4.309 4.309 4.218 0.091 RESID 391 (E): C 176.260 176.260 176.099 0.161 RESID 391 (E): CA 56.530 56.530 56.500 0.030 RESID 391 (E): CB 30.322 30.322 30.270 0.052 RESID 391 (E): H 8.305 8.305 8.399 -0.094 RESID 392 (Q): N 121.310 121.310 119.731 1.579 RESID 392 (Q): HA 4.315 4.315 4.257 0.058 RESID 392 (Q): C 175.092 175.092 175.235 -0.143 RESID 392 (Q): CA 55.606 55.606 56.122 -0.516 RESID 392 (Q): CB 29.730 29.730 28.762 0.968 RESID 392 (Q): H 8.355 8.355 8.525 -0.170 RESID 393 (K): N 123.136 123.136 126.449 -3.313 RESID 393 (K): HA 4.156 4.156 4.507 -0.351 RESID 393 (K): C 173.491 173.491 175.119 -1.628 RESID 393 (K): CA 55.798 55.798 55.729 0.069 RESID 393 (K): CB 33.717 33.717 33.829 -0.112 RESID 393 (K): H 8.124 8.124 8.506 -0.382 RESID 394 (F): N 121.590 121.590 122.174 -0.584 RESID 394 (F): HA 4.305 4.305 4.174 0.131 RESID 394 (F): C 174.274 174.274 173.477 0.797 RESID 394 (F): CA 56.506 56.506 56.226 0.280 RESID 394 (F): CB 41.095 41.095 39.576 1.519 RESID 394 (F): H 7.698 7.698 7.651 0.047 RESID 395 (Y): N 125.520 125.520 120.083 5.437 RESID 395 (Y): HA 4.599 4.599 4.596 0.003 RESID 395 (Y): C 175.771 175.771 176.414 -0.643 RESID 395 (Y): CA 56.834 56.834 55.459 1.375 RESID 395 (Y): CB 39.240 39.240 40.423 -1.183 RESID 395 (Y): H 8.392 8.392 7.959 0.433 RESID 396 (N): N 119.959 119.959 117.538 2.421 RESID 396 (N): HA 4.844 4.844 5.062 -0.218 RESID 396 (N): C 175.695 175.695 173.865 1.830 RESID 396 (N): CA 55.267 55.267 53.965 1.302 RESID 396 (N): CB 38.726 38.726 41.299 -2.573 RESID 396 (N): H 8.698 8.698 8.807 -0.109 RESID 397 (F): N 108.003 108.003 112.719 -4.716 RESID 397 (F): HA 5.835 5.835 5.028 0.807 RESID 397 (F): C 171.769 171.769 173.163 -1.394 RESID 397 (F): CA 55.640 55.640 56.143 -0.503 RESID 397 (F): CB 41.175 41.175 40.773 0.402 RESID 397 (F): H 6.945 6.945 7.451 -0.506 RESID 398 (V): N 116.859 116.859 120.924 -4.065 RESID 398 (V): HA 4.632 4.632 4.297 0.335 RESID 398 (V): C 173.392 173.392 174.720 -1.328 RESID 398 (V): CA 58.524 58.524 60.686 -2.162 RESID 398 (V): CB 34.191 34.191 33.892 0.299 RESID 398 (V): H 8.248 8.248 8.730 -0.482 RESID 399 (I): N 126.593 126.593 130.030 -3.437 RESID 399 (I): HA 4.669 4.669 4.351 0.318 RESID 399 (I): C 174.745 174.745 175.802 -1.057 RESID 399 (I): CA 60.413 60.413 60.960 -0.547 RESID 399 (I): CB 39.068 39.068 37.537 1.531 RESID 399 (I): H 8.813 8.813 7.872 0.941 RESID 400 (L): N 131.458 131.458 129.945 1.513 RESID 400 (L): HA 5.461 5.461 4.897 0.564 RESID 400 (L): C 175.546 175.546 175.320 0.226 RESID 400 (L): CA 54.141 54.141 54.390 -0.249 RESID 400 (L): CB 42.434 42.434 42.326 0.108 RESID 400 (L): H 9.646 9.646 8.638 1.008 RESID 401 (H): N 115.280 115.280 119.436 -4.156 RESID 401 (H): HA 5.315 5.315 4.528 0.787 RESID 401 (H): C 173.824 173.824 173.367 0.457 RESID 401 (H): CA 53.036 53.036 54.274 -1.238 RESID 401 (H): CB 34.520 34.520 32.098 2.422 RESID 401 (H): H 7.941 7.941 7.934 0.007 RESID 402 (A): N 124.127 124.127 124.184 -0.057 RESID 402 (A): HA 4.716 4.716 4.387 0.329 RESID 402 (A): C 181.612 181.612 177.193 4.419 RESID 402 (A): CA 51.171 51.171 52.847 -1.676 RESID 402 (A): CB 19.500 19.500 20.171 -0.671 RESID 402 (A): H 9.537 9.537 9.121 0.416 RESID 403 (R): N 131.985 131.985 118.801 13.184 RESID 403 (R): HA 4.060 4.060 4.316 -0.256 RESID 403 (R): C 178.742 178.742 176.403 2.339 RESID 403 (R): CA 60.863 60.863 57.584 3.279 RESID 403 (R): CB 29.463 29.463 30.234 -0.771 RESID 403 (R): H 10.351 10.351 8.808 1.543 RESID 404 (A): N 119.191 119.191 120.045 -0.854 RESID 404 (A): HA 4.234 4.234 4.532 -0.298 RESID 404 (A): C 177.719 177.719 176.384 1.335 RESID 404 (A): CA 54.034 54.034 52.153 1.881 RESID 404 (A): CB 18.781 18.781 18.678 0.103 RESID 404 (A): H 8.993 8.993 8.305 0.688 RESID 405 (D): N 113.590 113.590 118.659 -5.069 RESID 405 (D): HA 4.993 4.993 4.795 0.198 RESID 405 (D): C 176.722 176.722 175.759 0.963 RESID 405 (D): CA 53.385 53.385 53.263 0.122 RESID 405 (D): CB 42.861 42.861 40.650 2.212 RESID 405 (D): H 7.682 7.682 8.209 -0.527 RESID 406 (E): N 122.708 122.708 122.212 0.496 RESID 406 (E): HA 3.070 3.070 3.892 -0.822 RESID 406 (E): C 176.516 176.516 177.410 -0.894 RESID 406 (E): CA 60.631 60.631 60.186 0.445 RESID 406 (E): CB 29.773 29.773 29.928 -0.155 RESID 406 (E): H 7.718 7.718 8.469 -0.751 RESID 407 (H): N 114.383 114.383 116.788 -2.405 RESID 407 (H): HA 4.240 4.240 4.209 0.031 RESID 407 (H): C 177.423 177.423 177.159 0.264 RESID 407 (H): CA 59.169 59.169 58.672 0.496 RESID 407 (H): CB 27.784 27.784 27.709 0.075 RESID 407 (H): H 8.968 8.968 9.024 -0.056 RESID 408 (I): N 120.740 120.740 120.677 0.063 RESID 408 (I): HA 3.497 3.497 3.391 0.106 RESID 408 (I): C 176.712 176.712 177.322 -0.610 RESID 408 (I): CA 64.645 64.645 63.854 0.791 RESID 408 (I): CB 38.068 38.068 37.147 0.921 RESID 408 (I): H 6.892 6.892 7.082 -0.190 RESID 409 (A): N 120.791 120.791 121.766 -0.975 RESID 409 (A): HA 3.476 3.476 3.839 -0.363 RESID 409 (A): C 178.342 178.342 179.479 -1.137 RESID 409 (A): CA 55.587 55.587 54.878 0.709 RESID 409 (A): CB 17.885 17.885 17.838 0.047 RESID 409 (A): H 7.699 7.699 7.462 0.237 RESID 410 (L): N 115.828 115.828 117.548 -1.720 RESID 410 (L): HA 3.834 3.834 3.861 -0.027 RESID 410 (L): C 178.629 178.629 179.488 -0.859 RESID 410 (L): CA 57.982 57.982 57.754 0.228 RESID 410 (L): CB 41.298 41.298 41.149 0.149 RESID 410 (L): H 7.881 7.881 8.384 -0.503 RESID 411 (R): N 121.230 121.230 117.317 3.913 RESID 411 (R): HA 3.942 3.942 4.134 -0.192 RESID 411 (R): C 179.847 179.847 178.576 1.271 RESID 411 (R): CA 59.838 59.838 58.798 1.040 RESID 411 (R): CB 28.825 28.825 30.263 -1.438 RESID 411 (R): H 7.399 7.399 7.962 -0.563 RESID 412 (V): N 120.426 120.426 121.857 -1.431 RESID 412 (V): HA 3.306 3.306 3.875 -0.569 RESID 412 (V): C 176.961 176.961 177.671 -0.710 RESID 412 (V): CA 67.037 67.037 65.069 1.968 RESID 412 (V): CB 31.334 31.334 31.506 -0.172 RESID 412 (V): H 8.680 8.680 8.080 0.600 RESID 413 (R): N 120.592 120.592 119.382 1.210 RESID 413 (R): HA 3.837 3.837 4.099 -0.262 RESID 413 (R): C 177.859 177.859 179.264 -1.405 RESID 413 (R): CA 60.723 60.723 60.019 0.704 RESID 413 (R): CB 29.767 29.767 29.578 0.189 RESID 413 (R): H 8.419 8.419 8.455 -0.036 RESID 414 (E): N 116.197 116.197 117.771 -1.574 RESID 414 (E): HA 4.001 4.001 4.126 -0.125 RESID 414 (E): C 178.769 178.769 179.248 -0.479 RESID 414 (E): CA 59.263 59.263 58.786 0.477 RESID 414 (E): CB 29.323 29.323 29.394 -0.071 RESID 414 (E): H 7.851 7.851 7.740 0.111 RESID 415 (K): N 122.677 122.677 119.903 2.774 RESID 415 (K): HA 4.190 4.190 4.116 0.074 RESID 415 (K): C 178.257 178.257 179.066 -0.809 RESID 415 (K): CA 59.027 59.027 58.919 0.108 RESID 415 (K): CB 32.981 32.981 32.254 0.727 RESID 415 (K): H 8.252 8.252 7.568 0.684 RESID 416 (L): N 118.059 118.059 118.025 0.034 RESID 416 (L): HA 3.821 3.821 4.209 -0.388 RESID 416 (L): C 179.178 179.178 177.988 1.190 RESID 416 (L): CA 58.437 58.437 57.556 0.881 RESID 416 (L): CB 41.014 41.014 42.106 -1.092 RESID 416 (L): H 8.532 8.532 8.356 0.176 RESID 417 (E): N 118.026 118.026 118.676 -0.650 RESID 417 (E): HA 4.326 4.326 4.404 -0.078 RESID 417 (E): C 181.541 181.541 177.561 3.980 RESID 417 (E): CA 59.090 59.090 57.998 1.092 RESID 417 (E): CB 28.687 28.687 29.400 -0.713 RESID 417 (E): H 8.027 8.027 8.373 -0.346 RESID 418 (A): N 124.542 124.542 120.233 4.309 RESID 418 (A): HA 4.220 4.220 4.331 -0.111 RESID 418 (A): C 179.875 179.875 178.032 1.843 RESID 418 (A): CA 54.715 54.715 53.494 1.221 RESID 418 (A): CB 17.771 17.771 19.255 -1.484 RESID 418 (A): H 8.332 8.332 7.541 0.791 RESID 419 (L): N 118.734 118.734 116.002 2.732 RESID 419 (L): HA 4.334 4.334 4.477 -0.143 RESID 419 (L): C 176.606 176.606 177.659 -1.053 RESID 419 (L): CA 55.011 55.011 55.617 -0.606 RESID 419 (L): CB 41.788 41.788 43.414 -1.626 RESID 419 (L): H 7.810 7.810 7.405 0.405 RESID 420 (G): N 105.310 105.310 105.525 -0.215 RESID 420 (G): C 173.651 173.651 173.702 -0.051 RESID 420 (G): CA 45.299 45.299 45.862 -0.563 RESID 420 (G): H 7.686 7.686 8.035 -0.349 RESID 421 (V): N 123.290 123.290 124.011 -0.721 RESID 421 (V): HA 4.430 4.430 4.008 0.422 RESID 421 (V): CA 59.185 59.185 60.964 -1.779 RESID 421 (V): CB 30.438 30.438 31.556 -1.118 RESID 421 (V): H 8.047 8.047 8.076 -0.029 RESID 422 (P): HA 4.546 4.546 4.804 -0.258 RESID 422 (P): C 176.327 176.327 177.411 -1.084 RESID 422 (P): CA 62.616 62.616 62.632 -0.016 RESID 422 (P): CB 33.257 33.257 33.393 -0.136 RESID 423 (D): N 112.147 112.147 117.993 -5.846 RESID 423 (D): HA 4.371 4.371 4.342 0.029 RESID 423 (D): C 175.129 175.129 177.481 -2.352 RESID 423 (D): CA 55.186 55.186 56.284 -1.098 RESID 423 (D): CB 38.969 38.969 40.694 -1.724 RESID 423 (D): H 8.587 8.587 8.391 0.196 RESID 424 (G): N 106.024 106.024 109.835 -3.811 RESID 424 (G): C 173.482 173.482 172.512 0.970 RESID 424 (G): CA 42.862 42.862 44.918 -2.056 RESID 424 (G): H 8.351 8.351 8.301 0.050 RESID 425 (A): N 118.974 118.974 121.358 -2.384 RESID 425 (A): HA 4.432 4.432 3.991 0.441 RESID 425 (A): C 176.170 176.170 174.409 1.761 RESID 425 (A): CA 50.699 50.699 51.413 -0.714 RESID 425 (A): CB 21.805 21.805 18.537 3.268 RESID 425 (A): H 7.132 7.132 6.897 0.235 RESID 426 (T): N 109.481 109.481 111.747 -2.266 RESID 426 (T): HA 5.010 5.010 4.601 0.409 RESID 426 (T): C 172.577 172.577 172.709 -0.132 RESID 426 (T): CA 60.184 60.184 61.617 -1.433 RESID 426 (T): CB 70.135 70.135 70.790 -0.654 RESID 426 (T): H 8.235 8.235 7.862 0.373 RESID 427 (F): N 120.512 120.512 126.674 -6.162 RESID 427 (F): HA 4.470 4.470 4.676 -0.206 RESID 427 (F): C 171.194 171.194 173.602 -2.408 RESID 427 (F): CA 58.832 58.832 55.169 3.663 RESID 427 (F): CB 42.270 42.270 39.375 2.895 RESID 427 (F): H 9.062 9.062 8.553 0.509 RESID 428 (C): N 127.207 127.207 127.727 -0.520 RESID 428 (C): HA 3.662 3.662 4.747 -1.085 RESID 428 (C): C 173.340 173.340 173.188 0.152 RESID 428 (C): CA 56.585 56.585 56.973 -0.388 RESID 428 (C): CB 27.599 27.599 30.480 -2.881 RESID 428 (C): H 7.581 7.581 8.564 -0.983 RESID 429 (E): N 127.820 127.820 125.944 1.876 RESID 429 (E): HA 4.118 4.118 4.467 -0.349 RESID 429 (E): C 174.812 174.812 175.019 -0.207 RESID 429 (E): CA 56.700 56.700 56.094 0.606 RESID 429 (E): CB 29.864 29.864 30.820 -0.956 RESID 429 (E): H 8.567 8.567 8.333 0.234 RESID 430 (D): N 119.497 119.497 126.547 -7.050 RESID 430 (D): HA 4.537 4.537 4.918 -0.381 RESID 430 (D): C 175.805 175.805 175.703 0.102 RESID 430 (D): CA 53.841 53.841 52.965 0.876 RESID 430 (D): CB 41.126 41.126 42.376 -1.250 RESID 430 (D): H 8.105 8.105 8.257 -0.152 RESID 431 (F): N 119.730 119.730 121.369 -1.639 RESID 431 (F): HA 4.534 4.534 4.562 -0.028 RESID 431 (F): C 174.990 174.990 175.455 -0.465 RESID 431 (F): CA 57.977 57.977 58.246 -0.269 RESID 431 (F): CB 39.428 39.428 38.761 0.666 RESID 431 (F): H 7.766 7.766 8.516 -0.750 RESID 432 (Q): N 120.736 120.736 118.337 2.399 RESID 432 (Q): HA 4.277 4.277 3.869 0.408 RESID 432 (Q): C 175.457 175.457 176.308 -0.851 RESID 432 (Q): CA 55.952 55.952 56.506 -0.554 RESID 432 (Q): CB 29.511 29.511 28.580 0.931 RESID 432 (Q): H 8.176 8.176 7.669 0.507 RESID 433 (V): N 120.168 120.168 114.870 5.298 RESID 433 (V): HA 4.023 4.023 4.102 -0.079 RESID 433 (V): C 175.658 175.658 175.977 -0.319 RESID 433 (V): CA 62.211 62.211 61.006 1.205 RESID 433 (V): CB 32.768 32.768 32.608 0.160 RESID 433 (V): H 7.872 7.872 7.290 0.582 RESID 434 (H): N 122.265 122.265 116.512 5.753 RESID 434 (H): HA 4.768 4.768 4.389 0.379 RESID 434 (H): C 174.796 174.796 175.798 -1.002 RESID 434 (H): CA 55.152 55.152 57.367 -2.216 RESID 434 (H): CB 29.481 29.481 29.976 -0.495 RESID 434 (H): H 8.643 8.643 8.106 0.537 RESID 435 (G): N 110.149 110.149 107.585 2.564 RESID 435 (G): C 173.889 173.889 174.827 -0.938 RESID 435 (G): CA 45.142 45.142 44.964 0.178 RESID 435 (G): H 8.512 8.512 7.649 0.863 RESID 436 (R): N 120.632 120.632 123.389 -2.757 RESID 436 (R): HA 4.335 4.335 4.613 -0.278 RESID 436 (R): C 177.201 177.201 176.066 1.135 RESID 436 (R): CA 56.625 56.625 55.115 1.510 RESID 436 (R): CB 30.504 30.504 29.430 1.074 RESID 436 (R): H 8.427 8.427 8.165 0.262 RESID 437 (G): N 110.952 110.952 106.201 4.751 RESID 437 (G): C 174.365 174.365 174.337 0.028 RESID 437 (G): CA 45.410 45.410 44.870 0.540 RESID 437 (G): H 8.701 8.701 7.382 1.319 RESID 438 (E): N 120.045 120.045 120.426 -0.381 RESID 438 (E): HA 4.304 4.304 4.338 -0.034 RESID 438 (E): C 176.796 176.796 176.522 0.274 RESID 438 (E): CA 57.056 57.056 56.892 0.164 RESID 438 (E): CB 30.216 30.216 30.338 -0.122 RESID 438 (E): H 8.247 8.247 8.148 0.099 RESID 439 (L): N 120.676 120.676 117.512 3.164 RESID 439 (L): HA 4.421 4.421 4.822 -0.401 RESID 439 (L): C 177.683 177.683 177.020 0.663 RESID 439 (L): CA 54.883 54.883 53.149 1.734 RESID 439 (L): CB 42.792 42.792 43.196 -0.404 RESID 439 (L): H 8.301 8.301 7.702 0.599 RESID 440 (S): N 116.137 116.137 115.542 0.595 RESID 440 (S): HA 4.330 4.330 4.284 0.046 RESID 440 (S): C 174.741 174.741 174.074 0.667 RESID 440 (S): CA 60.261 60.261 60.095 0.166 RESID 440 (S): CB 64.570 64.570 63.667 0.903 RESID 440 (S): H 9.072 9.072 8.461 0.611 RESID 441 (C): HA 3.796 3.796 4.579 -0.783 RESID 441 (C): CA 55.121 55.121 57.747 -2.626 RESID 442 (L): HA 3.204 3.204 4.394 -1.190 RESID 442 (L): C 177.954 177.954 177.528 0.426 RESID 442 (L): CA 57.904 57.904 58.038 -0.134 RESID 442 (L): CB 41.028 41.028 41.921 -0.893 RESID 443 (Q): N 118.090 118.090 116.146 1.944 RESID 443 (Q): HA 3.545 3.545 4.144 -0.599 RESID 443 (Q): C 177.125 177.125 177.065 0.060 RESID 443 (Q): CA 59.295 59.295 57.863 1.432 RESID 443 (Q): CB 28.633 28.633 27.896 0.737 RESID 443 (Q): H 8.701 8.701 8.527 0.173 RESID 444 (D): N 117.663 117.663 120.548 -2.885 RESID 444 (D): HA 4.385 4.385 4.487 -0.102 RESID 444 (D): C 178.250 178.250 177.531 0.719 RESID 444 (D): CA 57.248 57.248 57.821 -0.573 RESID 444 (D): CB 41.193 41.193 40.394 0.799 RESID 444 (D): H 7.381 7.381 8.371 -0.990 RESID 445 (A): N 120.878 120.878 120.826 0.052 RESID 445 (A): HA 3.790 3.790 4.360 -0.570 RESID 445 (A): C 178.530 178.530 178.860 -0.330 RESID 445 (A): CA 55.093 55.093 54.338 0.755 RESID 445 (A): CB 17.210 17.210 18.442 -1.232 RESID 445 (A): H 7.408 7.408 7.513 -0.105 RESID 446 (I): N 117.251 117.251 116.131 1.120 RESID 446 (I): HA 3.580 3.580 3.938 -0.358 RESID 446 (I): C 178.093 178.093 176.180 1.913 RESID 446 (I): CA 63.818 63.818 63.533 0.285 RESID 446 (I): CB 37.530 37.530 38.840 -1.310 RESID 446 (I): H 7.985 7.985 7.692 0.293 RESID 447 (D): N 118.338 118.338 116.466 1.872 RESID 447 (D): HA 4.395 4.395 4.849 -0.454 RESID 447 (D): C 177.383 177.383 177.665 -0.282 RESID 447 (D): CA 56.603 56.603 54.530 2.073 RESID 447 (D): CB 40.505 40.505 40.925 -0.420 RESID 447 (D): H 8.539 8.539 7.746 0.793 RESID 448 (H): N 112.392 112.392 118.259 -5.867 RESID 448 (H): HA 4.630 4.630 5.012 -0.382 RESID 448 (H): C 171.362 171.362 175.792 -4.430 RESID 448 (H): CA 55.707 55.707 57.154 -1.447 RESID 448 (H): CB 28.505 28.505 31.758 -3.253 RESID 448 (H): H 7.422 7.422 8.316 -0.894 RESID 449 (S): N 111.448 111.448 115.818 -4.370 RESID 449 (S): HA 5.221 5.221 4.862 0.359 RESID 449 (S): C 174.161 174.161 174.847 -0.686 RESID 449 (S): CA 56.680 56.680 58.099 -1.419 RESID 449 (S): CB 66.508 66.508 64.917 1.591 RESID 449 (S): H 6.954 6.954 7.391 -0.437 RESID 450 (A): N 123.672 123.672 127.469 -3.797 RESID 450 (A): HA 4.237 4.237 3.990 0.247 RESID 450 (A): C 176.909 176.909 176.513 0.396 RESID 450 (A): CA 54.355 54.355 54.625 -0.270 RESID 450 (A): CB 19.101 19.101 19.391 -0.290 RESID 450 (A): H 7.874 7.874 8.454 -0.580 RESID 451 (F): N 112.470 112.470 113.561 -1.091 RESID 451 (F): HA 5.155 5.155 4.985 0.170 RESID 451 (F): C 174.385 174.385 175.422 -1.037 RESID 451 (F): CA 57.285 57.285 56.465 0.820 RESID 451 (F): CB 43.405 43.405 41.111 2.293 RESID 451 (F): H 7.393 7.393 8.243 -0.850 RESID 452 (I): N 122.539 122.539 122.558 -0.019 RESID 452 (I): HA 4.682 4.682 4.395 0.287 RESID 452 (I): C 174.010 174.010 175.471 -1.461 RESID 452 (I): CA 59.149 59.149 60.975 -1.826 RESID 452 (I): CB 39.219 39.219 37.765 1.454 RESID 452 (I): H 9.134 9.134 8.784 0.350 RESID 453 (I): N 127.025 127.025 128.615 -1.590 RESID 453 (I): HA 5.154 5.154 4.731 0.423 RESID 453 (I): C 174.996 174.996 174.864 0.132 RESID 453 (I): CA 59.263 59.263 60.478 -1.215 RESID 453 (I): CB 39.141 39.141 39.772 -0.631 RESID 453 (I): H 9.503 9.503 8.512 0.991 RESID 454 (L): N 126.225 126.225 129.567 -3.342 RESID 454 (L): HA 4.603 4.603 4.510 0.093 RESID 454 (L): C 174.221 174.221 175.849 -1.628 RESID 454 (L): CA 53.036 53.036 53.599 -0.563 RESID 454 (L): CB 42.323 42.323 41.662 0.661 RESID 454 (L): H 8.369 8.369 8.987 -0.618 RESID 455 (L): N 125.659 125.659 127.560 -1.901 RESID 455 (L): HA 4.484 4.484 4.487 -0.003 RESID 455 (L): C 173.203 173.203 175.600 -2.397 RESID 455 (L): CA 54.758 54.758 53.720 1.038 RESID 455 (L): CB 41.497 41.497 40.761 0.736 RESID 455 (L): H 7.591 7.591 8.291 -0.700 RESID 456 (L): N 126.964 126.964 125.708 1.256 RESID 456 (L): HA 4.137 4.137 4.611 -0.474 RESID 456 (L): C 174.980 174.980 176.606 -1.626 RESID 456 (L): CA 56.301 56.301 55.340 0.961 RESID 456 (L): CB 41.287 41.287 39.645 1.642 RESID 456 (L): H 8.626 8.626 8.207 0.419 RESID 457 (T): N 112.944 112.944 112.134 0.810 RESID 457 (T): HA 4.732 4.732 4.762 -0.030 RESID 457 (T): C 176.340 176.340 175.573 0.767 RESID 457 (T): CA 59.673 59.673 59.501 0.172 RESID 457 (T): CB 72.992 72.992 72.161 0.831 RESID 457 (T): H 7.172 7.172 8.342 -1.170 RESID 458 (S): N 114.953 114.953 118.419 -3.466 RESID 458 (S): HA 4.427 4.427 4.313 0.114 RESID 458 (S): C 174.864 174.864 175.091 -0.227 RESID 458 (S): CA 60.852 60.852 61.006 -0.154 RESID 458 (S): CB 63.075 63.075 63.010 0.065 RESID 458 (S): H 9.180 9.180 8.820 0.360 RESID 459 (N): N 116.690 116.690 117.635 -0.945 RESID 459 (N): HA 4.802 4.802 4.799 0.003 RESID 459 (N): C 173.978 173.978 174.524 -0.546 RESID 459 (N): CA 53.906 53.906 53.834 0.072 RESID 459 (N): CB 39.680 39.680 39.640 0.040 RESID 459 (N): H 8.755 8.755 7.876 0.879 RESID 460 (F): N 122.883 122.883 119.276 3.607 RESID 460 (F): HA 4.590 4.590 4.571 0.019 RESID 460 (F): C 173.986 173.986 174.003 -0.017 RESID 460 (F): CA 57.737 57.737 56.772 0.965 RESID 460 (F): CB 42.103 42.103 42.039 0.064 RESID 460 (F): H 7.585 7.585 7.895 -0.310 RESID 461 (D): HA 4.668 4.668 4.520 0.148 RESID 461 (D): C 175.420 175.420 175.041 0.379 RESID 461 (D): CA 52.128 52.128 52.397 -0.269 RESID 461 (D): CB 39.880 39.880 41.426 -1.546 RESID 462 (C): N 126.268 126.268 121.116 5.152 RESID 462 (C): HA 3.866 3.866 4.371 -0.505 RESID 462 (C): C 175.322 175.322 175.805 -0.483 RESID 462 (C): CA 62.349 62.349 61.279 1.070 RESID 462 (C): CB 27.376 27.376 28.582 -1.206 RESID 462 (C): H 8.550 8.550 8.767 -0.217 RESID 463 (R): N 119.481 119.481 121.072 -1.591 RESID 463 (R): HA 3.810 3.810 3.859 -0.049 RESID 463 (R): C 178.671 178.671 178.265 0.406 RESID 463 (R): CA 60.125 60.125 59.633 0.492 RESID 463 (R): CB 29.937 29.937 29.072 0.865 RESID 463 (R): H 8.365 8.365 8.434 -0.069 RESID 464 (L): N 120.291 120.291 119.536 0.755 RESID 464 (L): HA 4.116 4.116 4.166 -0.050 RESID 464 (L): C 179.247 179.247 178.512 0.735 RESID 464 (L): CA 57.489 57.489 58.595 -1.106 RESID 464 (L): CB 41.993 41.993 40.831 1.162 RESID 464 (L): H 7.805 7.805 8.145 -0.340 RESID 465 (S): N 113.466 113.466 115.237 -1.771 RESID 465 (S): HA 4.251 4.251 4.184 0.067 RESID 465 (S): C 176.518 176.518 177.116 -0.598 RESID 465 (S): CA 62.493 62.493 61.814 0.679 RESID 465 (S): CB 63.303 63.303 62.879 0.424 RESID 465 (S): H 7.802 7.802 7.673 0.129 RESID 466 (L): N 119.694 119.694 122.469 -2.775 RESID 466 (L): HA 4.001 4.001 3.968 0.033 RESID 466 (L): C 178.781 178.781 178.544 0.237 RESID 466 (L): CA 58.052 58.052 58.169 -0.117 RESID 466 (L): CB 41.918 41.918 41.274 0.644 RESID 466 (L): H 8.595 8.595 8.687 -0.092 RESID 467 (H): N 117.017 117.017 117.780 -0.763 RESID 467 (H): HA 4.422 4.422 4.189 0.233 RESID 467 (H): C 177.523 177.523 177.924 -0.401 RESID 467 (H): CA 59.525 59.525 60.150 -0.625 RESID 467 (H): CB 28.590 28.590 29.652 -1.062 RESID 467 (H): H 7.743 7.743 8.257 -0.514 RESID 468 (Q): N 118.167 118.167 118.921 -0.754 RESID 468 (Q): HA 3.981 3.981 4.033 -0.052 RESID 468 (Q): C 179.384 179.384 178.579 0.805 RESID 468 (Q): CA 59.157 59.157 59.119 0.038 RESID 468 (Q): CB 28.533 28.533 28.783 -0.250 RESID 468 (Q): H 8.420 8.420 8.469 -0.049 RESID 469 (V): N 120.824 120.824 120.170 0.654 RESID 469 (V): HA 3.463 3.463 3.602 -0.139 RESID 469 (V): C 177.180 177.180 177.658 -0.478 RESID 469 (V): CA 66.848 66.848 66.247 0.601 RESID 469 (V): CB 31.971 31.971 31.751 0.220 RESID 469 (V): H 8.845 8.845 8.432 0.413 RESID 470 (N): N 117.970 117.970 117.643 0.327 RESID 470 (N): HA 4.413 4.413 4.365 0.048 RESID 470 (N): C 178.126 178.126 177.781 0.345 RESID 470 (N): CA 56.565 56.565 56.327 0.238 RESID 470 (N): CB 38.097 38.097 38.539 -0.442 RESID 470 (N): H 8.542 8.542 8.403 0.139 RESID 471 (Q): N 118.154 118.154 119.421 -1.267 RESID 471 (Q): HA 3.966 3.966 3.948 0.018 RESID 471 (Q): C 178.467 178.467 178.381 0.086 RESID 471 (Q): CA 58.794 58.794 58.830 -0.036 RESID 471 (Q): CB 28.663 28.663 28.419 0.244 RESID 471 (Q): H 8.019 8.019 8.551 -0.532 RESID 472 (A): N 121.731 121.731 122.186 -0.455 RESID 472 (A): HA 4.361 4.361 3.958 0.403 RESID 472 (A): C 180.088 180.088 179.791 0.297 RESID 472 (A): CA 54.335 54.335 55.239 -0.904 RESID 472 (A): CB 18.402 18.402 18.426 -0.024 RESID 472 (A): H 7.899 7.899 8.622 -0.723 RESID 473 (M): N 116.582 116.582 117.058 -0.476 RESID 473 (M): HA 4.202 4.202 4.155 0.047 RESID 473 (M): C 177.580 177.580 178.482 -0.902 RESID 473 (M): CA 58.135 58.135 59.171 -1.036 RESID 473 (M): CB 33.074 33.074 33.122 -0.048 RESID 473 (M): H 8.282 8.282 8.009 0.273 RESID 474 (M): N 116.477 116.477 114.885 1.592 RESID 474 (M): HA 4.367 4.367 4.372 -0.005 RESID 474 (M): C 177.172 177.172 177.229 -0.057 RESID 474 (M): CA 56.718 56.718 57.109 -0.391 RESID 474 (M): CB 32.286 32.286 32.346 -0.060 RESID 474 (M): H 7.767 7.767 8.269 -0.502 RESID 475 (S): N 113.601 113.601 117.011 -3.410 RESID 475 (S): HA 4.364 4.364 4.373 -0.009 RESID 475 (S): C 174.095 174.095 175.060 -0.965 RESID 475 (S): CA 59.427 59.427 60.228 -0.802 RESID 475 (S): CB 63.546 63.546 63.971 -0.425 RESID 475 (S): H 7.724 7.724 8.214 -0.490 RESID 476 (N): N 119.377 119.377 119.414 -0.037 RESID 476 (N): HA 4.771 4.771 4.929 -0.158 RESID 476 (N): C 175.523 175.523 174.525 0.998 RESID 476 (N): CA 52.976 52.976 52.358 0.618 RESID 476 (N): CB 38.831 38.831 38.959 -0.128 RESID 476 (N): H 7.751 7.751 8.013 -0.262 RESID 477 (L): N 122.218 122.218 122.466 -0.248 RESID 477 (L): HA 4.229 4.229 4.351 -0.122 RESID 477 (L): C 178.368 178.368 178.349 0.019 RESID 477 (L): CA 56.784 56.784 56.343 0.441 RESID 477 (L): CB 41.917 41.917 42.316 -0.399 RESID 477 (L): H 8.473 8.473 8.376 0.097 RESID 478 (T): N 110.640 110.640 113.798 -3.158 RESID 478 (T): HA 4.305 4.305 4.010 0.295 RESID 478 (T): C 174.848 174.848 175.643 -0.795 RESID 478 (T): CA 62.686 62.686 64.289 -1.603 RESID 478 (T): CB 69.360 69.360 68.531 0.829 RESID 478 (T): H 8.094 8.094 8.014 0.080 RESID 479 (R): N 121.396 121.396 119.985 1.411 RESID 479 (R): HA 4.350 4.350 4.263 0.087 RESID 479 (R): C 175.894 175.894 177.370 -1.476 RESID 479 (R): CA 56.119 56.119 58.424 -2.305 RESID 479 (R): CB 30.491 30.491 30.278 0.213 RESID 479 (R): H 7.856 7.856 7.993 -0.137 RESID 480 (Q): N 120.474 120.474 116.568 3.906 RESID 480 (Q): HA 4.344 4.344 4.412 -0.068 RESID 480 (Q): C 176.391 176.391 176.393 -0.002 RESID 480 (Q): CA 56.185 56.185 55.483 0.702 RESID 480 (Q): CB 29.389 29.389 30.017 -0.628 RESID 480 (Q): H 8.300 8.300 8.086 0.214 RESID 481 (G): N 109.316 109.316 111.327 -2.011 RESID 481 (G): C 173.483 173.483 174.656 -1.173 RESID 481 (G): CA 45.150 45.150 46.329 -1.179 RESID 481 (G): H 8.432 8.432 8.136 0.296 RESID 482 (S): N 116.049 116.049 115.206 0.843 RESID 482 (S): HA 4.809 4.809 4.842 -0.033 RESID 482 (S): CA 56.710 56.710 54.830 1.880 RESID 482 (S): CB 63.840 63.840 63.809 0.031 RESID 482 (S): H 8.136 8.136 8.098 0.038 RESID 483 (P): HA 4.457 4.457 4.584 -0.127 RESID 483 (P): C 176.685 176.685 176.118 0.567 RESID 483 (P): CA 64.404 64.404 63.415 0.989 RESID 483 (P): CB 31.819 31.819 31.861 -0.042 RESID 484 (D): N 116.015 116.015 118.437 -2.422 RESID 484 (D): HA 4.684 4.684 4.822 -0.138 RESID 484 (D): C 176.477 176.477 175.626 0.851 RESID 484 (D): CA 54.486 54.486 54.442 0.044 RESID 484 (D): CB 40.090 40.090 39.901 0.189 RESID 484 (D): H 8.215 8.215 8.237 -0.022 RESID 485 (C): N 114.917 114.917 118.218 -3.301 RESID 485 (C): HA 4.764 4.764 4.754 0.010 RESID 485 (C): C 172.623 172.623 173.615 -0.992 RESID 485 (C): CA 58.736 58.736 57.920 0.815 RESID 485 (C): CB 28.711 28.711 27.755 0.957 RESID 485 (C): H 7.875 7.875 7.648 0.227 RESID 486 (V): N 122.703 122.703 120.579 2.124 RESID 486 (V): HA 4.885 4.885 4.745 0.140 RESID 486 (V): C 174.671 174.671 175.207 -0.536 RESID 486 (V): CA 62.191 62.191 62.002 0.189 RESID 486 (V): CB 31.878 31.878 33.639 -1.760 RESID 486 (V): H 7.775 7.775 7.636 0.139 RESID 487 (I): N 127.073 127.073 121.556 5.517 RESID 487 (I): HA 5.020 5.020 4.704 0.316 RESID 487 (I): CA 56.763 56.763 57.328 -0.565 RESID 487 (I): CB 40.430 40.430 38.838 1.592 RESID 487 (I): H 9.441 9.441 9.156 0.285 RESID 488 (P): HA 4.798 4.798 5.022 -0.224 RESID 488 (P): C 174.156 174.156 176.329 -2.173 RESID 488 (P): CA 62.663 62.663 62.032 0.631 RESID 488 (P): CB 32.733 32.733 30.278 2.455 RESID 489 (F): N 128.443 128.443 126.259 2.184 RESID 489 (F): HA 5.295 5.295 4.850 0.445 RESID 489 (F): C 173.121 173.121 174.099 -0.978 RESID 489 (F): CA 55.966 55.966 57.868 -1.902 RESID 489 (F): CB 44.840 44.840 42.118 2.722 RESID 489 (F): H 9.412 9.412 8.095 1.317 RESID 490 (L): N 131.955 131.955 126.114 5.841 RESID 490 (L): HA 5.329 5.329 4.999 0.330 RESID 490 (L): C 172.959 172.959 173.677 -0.718 RESID 490 (L): CA 50.978 50.978 50.823 0.155 RESID 490 (L): CB 43.677 43.677 45.059 -1.381 RESID 490 (L): H 8.632 8.632 8.149 0.483 RESID 491 (P): HA 5.309 5.309 4.401 0.908 RESID 491 (P): C 177.377 177.377 176.605 0.772 RESID 491 (P): CA 61.775 61.775 61.889 -0.114 RESID 491 (P): CB 32.699 32.699 33.395 -0.696 RESID 492 (L): N 118.486 118.486 117.863 0.623 RESID 492 (L): HA 2.917 2.917 4.172 -1.255 RESID 492 (L): C 178.113 178.113 178.403 -0.290 RESID 492 (L): CA 57.082 57.082 56.696 0.386 RESID 492 (L): CB 42.076 42.076 41.651 0.425 RESID 492 (L): H 7.964 7.964 8.206 -0.242 RESID 493 (E): N 115.754 115.754 118.541 -2.787 RESID 493 (E): HA 3.953 3.953 4.257 -0.304 RESID 493 (E): C 177.226 177.226 176.512 0.714 RESID 493 (E): CA 59.863 59.863 58.341 1.522 RESID 493 (E): CB 29.576 29.576 29.850 -0.274 RESID 493 (E): H 10.158 10.158 8.340 1.818 RESID 494 (S): N 114.896 114.896 112.154 2.742 RESID 494 (S): HA 4.887 4.887 5.157 -0.270 RESID 494 (S): C 172.574 172.574 173.142 -0.568 RESID 494 (S): CA 56.566 56.566 57.095 -0.529 RESID 494 (S): CB 65.456 65.456 66.973 -1.517 RESID 494 (S): H 8.004 8.004 7.726 0.278 RESID 495 (S): N 116.610 116.610 114.797 1.813 RESID 495 (S): HA 4.900 4.900 4.971 -0.071 RESID 495 (S): CA 55.233 55.233 55.026 0.207 RESID 495 (S): CB 64.160 64.160 64.629 -0.469 RESID 495 (S): H 8.408 8.408 7.982 0.426 RESID 496 (P): HA 4.085 4.085 4.497 -0.412 RESID 496 (P): C 177.827 177.827 178.103 -0.276 RESID 496 (P): CA 65.064 65.064 65.013 0.051 RESID 496 (P): CB 31.532 31.532 31.830 -0.298 RESID 497 (A): N 118.439 118.439 121.106 -2.667 RESID 497 (A): HA 4.222 4.222 4.129 0.093 RESID 497 (A): C 178.406 178.406 178.381 0.025 RESID 497 (A): CA 53.478 53.478 54.303 -0.825 RESID 497 (A): CB 18.556 18.556 18.278 0.278 RESID 497 (A): H 7.847 7.847 8.099 -0.252 RESID 498 (Q): N 115.038 115.038 115.735 -0.697 RESID 498 (Q): HA 4.253 4.253 4.186 0.067 RESID 498 (Q): C 176.017 176.017 175.978 0.039 RESID 498 (Q): CA 56.201 56.201 56.408 -0.207 RESID 498 (Q): CB 29.422 29.422 28.646 0.776 RESID 498 (Q): H 7.731 7.731 7.873 -0.142 RESID 499 (L): N 118.979 118.979 120.035 -1.056 RESID 499 (L): HA 4.456 4.456 4.463 -0.007 RESID 499 (L): C 176.893 176.893 176.706 0.187 RESID 499 (L): CA 53.915 53.915 54.038 -0.123 RESID 499 (L): CB 41.798 41.798 42.818 -1.020 RESID 499 (L): H 7.309 7.309 7.771 -0.462 RESID 500 (S): N 117.969 117.969 115.493 2.476 RESID 500 (S): HA 4.476 4.476 4.411 0.065 RESID 500 (S): C 176.276 176.276 175.704 0.572 RESID 500 (S): CA 58.151 58.151 58.984 -0.833 RESID 500 (S): CB 64.215 64.215 64.079 0.135 RESID 500 (S): H 8.594 8.594 8.611 -0.017 RESID 501 (S): N 119.474 119.474 115.924 3.550 RESID 501 (S): HA 4.262 4.262 4.327 -0.065 RESID 501 (S): C 176.280 176.280 175.153 1.127 RESID 501 (S): CA 61.372 61.372 59.691 1.681 RESID 501 (S): CB 62.704 62.704 63.142 -0.438 RESID 501 (S): H 9.124 9.124 8.935 0.189 RESID 502 (D): N 120.361 120.361 120.342 0.019 RESID 502 (D): HA 4.545 4.545 4.615 -0.070 RESID 502 (D): C 177.585 177.585 178.253 -0.668 RESID 502 (D): CA 56.055 56.055 56.156 -0.101 RESID 502 (D): CB 40.505 40.505 40.518 -0.013 RESID 502 (D): H 8.519 8.519 8.439 0.080 RESID 503 (T): N 116.891 116.891 117.583 -0.692 RESID 503 (T): HA 3.865 3.865 3.854 0.011 RESID 503 (T): C 175.374 175.374 175.948 -0.574 RESID 503 (T): CA 66.725 66.725 66.328 0.397 RESID 503 (T): CB 68.424 68.424 68.616 -0.192 RESID 503 (T): H 7.943 7.943 7.634 0.309 RESID 504 (A): N 122.073 122.073 122.540 -0.467 RESID 504 (A): HA 3.913 3.913 4.033 -0.120 RESID 504 (A): C 180.589 180.589 178.898 1.691 RESID 504 (A): CA 55.519 55.519 54.961 0.558 RESID 504 (A): CB 17.798 17.798 18.054 -0.256 RESID 504 (A): H 8.339 8.339 8.277 0.062 RESID 505 (S): N 112.529 112.529 112.762 -0.233 RESID 505 (S): HA 4.264 4.264 4.309 -0.045 RESID 505 (S): C 177.262 177.262 177.147 0.115 RESID 505 (S): CA 61.102 61.102 60.139 0.963 RESID 505 (S): CB 62.834 62.834 63.312 -0.478 RESID 505 (S): H 8.028 8.028 7.943 0.085 RESID 506 (L): N 122.315 122.315 121.013 1.302 RESID 506 (L): HA 4.179 4.179 4.172 0.007 RESID 506 (L): C 178.247 178.247 177.429 0.818 RESID 506 (L): CA 57.170 57.170 57.504 -0.334 RESID 506 (L): CB 42.410 42.410 42.298 0.112 RESID 506 (L): H 7.914 7.914 7.089 0.825 RESID 507 (L): N 113.786 113.786 110.932 2.854 RESID 507 (L): HA 4.388 4.388 4.749 -0.361 RESID 507 (L): C 176.983 176.983 176.965 0.018 RESID 507 (L): CA 53.773 53.773 53.353 0.419 RESID 507 (L): CB 41.377 41.377 42.023 -0.646 RESID 507 (L): H 7.535 7.535 8.027 -0.492 RESID 508 (S): N 114.943 114.943 117.554 -2.611 RESID 508 (S): HA 4.172 4.172 4.459 -0.287 RESID 508 (S): C 175.612 175.612 174.525 1.087 RESID 508 (S): CA 60.682 60.682 59.979 0.703 RESID 508 (S): CB 63.232 63.232 61.516 1.716 RESID 508 (S): H 7.294 7.294 7.528 -0.234 RESID 509 (G): N 112.678 112.678 109.596 3.082 RESID 509 (G): C 173.877 173.877 173.836 0.041 RESID 509 (G): CA 45.151 45.151 45.569 -0.417 RESID 509 (G): H 8.852 8.852 8.390 0.462 RESID 510 (L): N 119.823 119.823 122.004 -2.181 RESID 510 (L): HA 4.765 4.765 4.296 0.469 RESID 510 (L): C 177.267 177.267 176.624 0.643 RESID 510 (L): CA 53.729 53.729 54.996 -1.267 RESID 510 (L): CB 42.739 42.739 42.679 0.060 RESID 510 (L): H 7.665 7.665 7.474 0.191 RESID 511 (V): N 125.049 125.049 120.737 4.312 RESID 511 (V): HA 3.855 3.855 4.125 -0.270 RESID 511 (V): C 174.073 174.073 175.091 -1.018 RESID 511 (V): CA 63.436 63.436 61.636 1.800 RESID 511 (V): CB 31.604 31.604 32.144 -0.540 RESID 511 (V): H 8.984 8.984 8.420 0.564 RESID 512 (R): N 122.701 122.701 127.518 -4.817 RESID 512 (R): HA 4.843 4.843 4.199 0.644 RESID 512 (R): C 176.203 176.203 175.215 0.988 RESID 512 (R): CA 54.550 54.550 56.016 -1.466 RESID 512 (R): CB 32.540 32.540 29.706 2.834 RESID 512 (R): H 8.019 8.019 8.427 -0.408 RESID 513 (L): N 123.391 123.391 129.792 -6.401 RESID 513 (L): HA 4.516 4.516 4.545 -0.029 RESID 513 (L): C 173.815 173.815 174.682 -0.867 RESID 513 (L): CA 53.633 53.633 53.943 -0.310 RESID 513 (L): CB 44.462 44.462 44.473 -0.011 RESID 513 (L): H 8.517 8.517 8.666 -0.149 RESID 514 (D): N 122.790 122.790 124.098 -1.308 RESID 514 (D): HA 4.848 4.848 4.559 0.289 RESID 514 (D): C 176.629 176.629 174.722 1.907 RESID 514 (D): CA 52.123 52.123 52.451 -0.328 RESID 514 (D): CB 41.785 41.785 43.906 -2.121 RESID 514 (D): H 8.688 8.688 8.374 0.313 RESID 515 (E): N 128.436 128.436 119.246 9.190 RESID 515 (E): HA 2.750 2.750 3.733 -0.983 RESID 515 (E): C 176.209 176.209 176.020 0.189 RESID 515 (E): CA 56.896 56.896 54.942 1.954 RESID 515 (E): CB 30.960 30.960 30.698 0.262 RESID 515 (E): H 8.598 8.598 7.650 0.948 RESID 516 (H): N 110.701 110.701 112.846 -2.145 RESID 516 (H): HA 4.081 4.081 4.720 -0.639 RESID 516 (H): C 175.565 175.565 174.514 1.051 RESID 516 (H): CA 56.858 56.858 54.165 2.693 RESID 516 (H): CB 27.897 27.897 30.112 -2.215 RESID 516 (H): H 8.553 8.553 7.866 0.687 RESID 517 (S): N 112.045 112.045 115.895 -3.850 RESID 517 (S): HA 4.308 4.308 4.598 -0.290 RESID 517 (S): C 177.157 177.157 175.589 1.568 RESID 517 (S): CA 58.186 58.186 57.390 0.796 RESID 517 (S): CB 63.986 63.986 64.477 -0.491 RESID 517 (S): H 7.512 7.512 7.801 -0.289 RESID 518 (Q): N 127.884 127.884 126.070 1.814 RESID 518 (Q): HA 4.297 4.297 4.322 -0.025 RESID 518 (Q): C 177.235 177.235 176.753 0.482 RESID 518 (Q): CA 58.422 58.422 57.903 0.519 RESID 518 (Q): CB 28.735 28.735 28.703 0.032 RESID 518 (Q): H 9.310 9.310 8.827 0.483 RESID 519 (I): N 111.667 111.667 118.140 -6.473 RESID 519 (I): HA 4.798 4.798 4.313 0.485 RESID 519 (I): C 175.253 175.253 176.694 -1.441 RESID 519 (I): CA 60.200 60.200 62.117 -1.917 RESID 519 (I): CB 38.015 38.015 37.957 0.058 RESID 519 (I): H 7.921 7.921 7.770 0.151 RESID 520 (F): N 121.682 121.682 122.033 -0.351 RESID 520 (F): HA 4.072 4.072 4.019 0.053 RESID 520 (F): C 175.723 175.723 176.117 -0.394 RESID 520 (F): CA 61.984 61.984 60.530 1.454 RESID 520 (F): CB 39.425 39.425 38.193 1.232 RESID 520 (F): H 7.367 7.367 8.186 -0.819 RESID 521 (A): N 118.619 118.619 122.172 -3.553 RESID 521 (A): HA 3.617 3.617 3.375 0.242 RESID 521 (A): C 180.586 180.586 179.298 1.288 RESID 521 (A): CA 55.880 55.880 54.995 0.885 RESID 521 (A): CB 17.752 17.752 18.074 -0.322 RESID 521 (A): H 8.944 8.944 8.498 0.446 RESID 522 (R): N 119.417 119.417 117.393 2.024 RESID 522 (R): HA 4.070 4.070 4.113 -0.043 RESID 522 (R): C 178.525 178.525 178.041 0.484 RESID 522 (R): CA 58.514 58.514 58.238 0.276 RESID 522 (R): CB 29.929 29.929 29.782 0.147 RESID 522 (R): H 7.688 7.688 8.348 -0.660 RESID 523 (K): N 120.201 120.201 118.626 1.575 RESID 523 (K): HA 3.998 3.998 4.156 -0.158 RESID 523 (K): C 180.766 180.766 178.365 2.401 RESID 523 (K): CA 59.113 59.113 58.200 0.913 RESID 523 (K): CB 31.681 31.681 32.501 -0.820 RESID 523 (K): H 8.144 8.144 7.565 0.579 RESID 524 (V): N 122.946 122.946 120.252 2.694 RESID 524 (V): HA 3.206 3.206 3.841 -0.635 RESID 524 (V): C 177.447 177.447 177.263 0.184 RESID 524 (V): CA 67.707 67.707 65.649 2.058 RESID 524 (V): CB 31.564 31.564 31.649 -0.085 RESID 524 (V): H 8.499 8.499 8.296 0.203 RESID 525 (A): N 121.366 121.366 120.499 0.867 RESID 525 (A): HA 4.059 4.059 4.071 -0.012 RESID 525 (A): C 179.495 179.495 178.934 0.561 RESID 525 (A): CA 54.805 54.805 54.619 0.186 RESID 525 (A): CB 17.868 17.868 18.227 -0.359 RESID 525 (A): H 7.531 7.531 8.119 -0.588 RESID 526 (N): N 112.552 112.552 115.756 -3.204 RESID 526 (N): HA 4.485 4.485 4.585 -0.100 RESID 526 (N): C 176.029 176.029 177.605 -1.576 RESID 526 (N): CA 54.791 54.791 55.636 -0.845 RESID 526 (N): CB 39.349 39.349 38.349 1.000 RESID 526 (N): H 7.811 7.811 7.562 0.249 RESID 527 (T): N 116.217 116.217 116.012 0.205 RESID 527 (T): HA 3.811 3.811 3.841 -0.030 RESID 527 (T): C 174.620 174.620 175.778 -1.158 RESID 527 (T): CA 65.862 65.862 65.308 0.553 RESID 527 (T): CB 69.388 69.388 68.805 0.583 RESID 527 (T): H 7.710 7.710 7.821 -0.111 RESID 528 (F): N 119.741 119.741 121.596 -1.855 RESID 528 (F): HA 4.222 4.222 4.306 -0.084 RESID 528 (F): C 174.476 174.476 175.109 -0.633 RESID 528 (F): CA 56.401 56.401 56.720 -0.319 RESID 528 (F): CB 37.728 37.728 36.518 1.210 RESID 528 (F): H 7.733 7.733 8.071 -0.338 RESID 529 (K): N 119.379 119.379 121.636 -2.257 RESID 529 (K): HA 4.604 4.604 4.408 0.196 RESID 529 (K): C 176.161 176.161 176.106 0.055 RESID 529 (K): CA 54.778 54.778 56.334 -1.556 RESID 529 (K): CB 32.836 32.836 31.921 0.915 RESID 529 (K): H 7.092 7.092 7.302 -0.210 RESID 530 (P): HA 4.332 4.332 4.359 -0.027 RESID 530 (P): C 178.716 178.716 177.558 1.158 RESID 530 (P): CA 66.015 66.015 65.469 0.546 RESID 530 (P): CB 32.163 32.163 31.677 0.485 RESID 531 (H): N 114.389 114.389 116.002 -1.613 RESID 531 (H): HA 4.511 4.511 4.513 -0.002 RESID 531 (H): C 177.418 177.418 176.491 0.927 RESID 531 (H): CA 58.915 58.915 58.437 0.478 RESID 531 (H): CB 28.954 28.954 29.189 -0.235 RESID 531 (H): H 8.886 8.886 8.633 0.253 RESID 532 (R): N 120.008 120.008 119.752 0.256 RESID 532 (R): HA 4.275 4.275 4.236 0.039 RESID 532 (R): C 178.359 178.359 178.165 0.194 RESID 532 (R): CA 57.885 57.885 57.183 0.702 RESID 532 (R): CB 30.175 30.175 30.332 -0.157 RESID 532 (R): H 7.484 7.484 7.018 0.466 RESID 533 (L): N 119.739 119.739 120.152 -0.413 RESID 533 (L): HA 4.155 4.155 4.314 -0.159 RESID 533 (L): C 179.339 179.339 179.181 0.158 RESID 533 (L): CA 57.764 57.764 58.400 -0.636 RESID 533 (L): CB 40.910 40.910 41.410 -0.500 RESID 533 (L): H 7.914 7.914 8.500 -0.586 RESID 534 (Q): N 118.297 118.297 116.815 1.482 RESID 534 (Q): HA 4.063 4.063 4.328 -0.265 RESID 534 (Q): C 178.342 178.342 177.840 0.502 RESID 534 (Q): CA 58.353 58.353 58.202 0.151 RESID 534 (Q): CB 28.372 28.372 28.982 -0.610 RESID 534 (Q): H 8.500 8.500 7.751 0.749 RESID 535 (A): N 122.656 122.656 121.789 0.867 RESID 535 (A): HA 4.228 4.228 4.192 0.036 RESID 535 (A): C 180.402 180.402 178.833 1.569 RESID 535 (A): CA 54.676 54.676 54.030 0.646 RESID 535 (A): CB 18.251 18.251 18.616 -0.365 RESID 535 (A): H 7.927 7.927 7.610 0.317 RESID 536 (R): N 118.026 118.026 117.644 0.382 RESID 536 (R): HA 4.222 4.222 4.307 -0.085 RESID 536 (R): C 178.212 178.212 177.600 0.612 RESID 536 (R): CA 57.615 57.615 57.514 0.101 RESID 536 (R): CB 28.892 28.892 30.865 -1.973 RESID 536 (R): H 7.999 7.999 8.324 -0.325 RESID 537 (K): N 121.601 121.601 118.770 2.831 RESID 537 (K): HA 3.203 3.203 4.535 -1.332 RESID 537 (K): C 177.673 177.673 177.280 0.393 RESID 537 (K): CA 58.975 58.975 57.940 1.035 RESID 537 (K): CB 32.123 32.123 32.784 -0.661 RESID 537 (K): H 8.030 8.030 7.888 0.142 RESID 538 (A): N 121.203 121.203 123.162 -1.959 RESID 538 (A): HA 4.118 4.118 4.066 0.052 RESID 538 (A): C 180.306 180.306 179.091 1.215 RESID 538 (A): CA 54.621 54.621 54.952 -0.331 RESID 538 (A): CB 18.087 18.087 18.330 -0.243 RESID 538 (A): H 8.129 8.129 8.532 -0.403 RESID 539 (M): N 117.981 117.981 115.242 2.739 RESID 539 (M): HA 4.247 4.247 4.115 0.132 RESID 539 (M): C 177.675 177.675 176.667 1.008 RESID 539 (M): CA 57.837 57.837 57.502 0.335 RESID 539 (M): CB 32.607 32.607 32.605 0.002 RESID 539 (M): H 7.821 7.821 7.695 0.126 RESID 540 (W): N 122.038 122.038 117.644 4.394 RESID 540 (W): HA 4.392 4.392 4.508 -0.116 RESID 540 (W): C 177.624 177.624 178.505 -0.881 RESID 540 (W): CA 60.142 60.142 57.708 2.434 RESID 540 (W): CB 28.595 28.595 30.936 -2.341 RESID 540 (W): H 7.884 7.884 7.791 0.093 RESID 541 (R): N 119.798 119.798 119.881 -0.083 RESID 541 (R): HA 3.493 3.493 3.885 -0.392 RESID 541 (R): C 177.930 177.930 177.491 0.439 RESID 541 (R): CA 58.114 58.114 59.493 -1.379 RESID 541 (R): CB 30.185 30.185 29.274 0.911 RESID 541 (R): H 8.418 8.418 8.999 -0.581 RESID 542 (K): N 119.514 119.514 119.913 -0.399 RESID 542 (K): HA 4.062 4.062 3.996 0.066 RESID 542 (K): C 178.340 178.340 178.244 0.096 RESID 542 (K): CA 58.531 58.531 58.976 -0.445 RESID 542 (K): CB 32.362 32.362 31.574 0.788 RESID 542 (K): H 7.761 7.761 7.895 -0.134 RESID 543 (E): N 119.434 119.434 118.626 0.808 RESID 543 (E): HA 4.037 4.037 4.084 -0.047 RESID 543 (E): C 178.129 178.129 178.454 -0.325 RESID 543 (E): CA 58.090 58.090 58.845 -0.755 RESID 543 (E): CB 29.169 29.169 29.848 -0.679 RESID 543 (E): H 7.951 7.951 7.883 0.068 RESID 544 (Q): N 118.371 118.371 117.621 0.750 RESID 544 (Q): HA 3.836 3.836 4.276 -0.440 RESID 544 (Q): C 177.303 177.303 176.877 0.426 RESID 544 (Q): CA 57.026 57.026 56.535 0.491 RESID 544 (Q): CB 28.677 28.677 28.988 -0.311 RESID 544 (Q): H 8.034 8.034 8.029 0.005 N HA C CA CB H RESID 388 (S): -1.422 -0.173 -0.239 0.500 0.663 0.090 RESID 389 (S): 0.001 0.392 0.812 -0.252 1.197 -0.217 RESID 390 (S): 0.863 0.094 -1.104 0.830 -0.099 0.532 RESID 391 (E): -2.676 0.091 0.161 0.030 0.052 -0.094 RESID 392 (Q): 1.579 0.058 -0.143 -0.516 0.968 -0.170 RESID 393 (K): -3.313 -0.351 -1.628 0.069 -0.112 -0.382 RESID 394 (F): -0.584 0.131 0.797 0.280 1.519 0.047 RESID 395 (Y): 5.437 0.003 -0.643 1.375 -1.183 0.433 RESID 396 (N): 2.421 -0.218 1.830 1.302 -2.573 -0.109 RESID 397 (F): -4.716 0.807 -1.394 -0.503 0.402 -0.506 RESID 398 (V): -4.065 0.335 -1.328 -2.162 0.299 -0.482 RESID 399 (I): -3.437 0.318 -1.057 -0.547 1.531 0.941 RESID 400 (L): 1.513 0.564 0.226 -0.249 0.108 1.008 RESID 401 (H): -4.156 0.787 0.457 -1.238 2.422 0.007 RESID 402 (A): -0.057 0.329 4.419 -1.676 -0.671 0.416 RESID 403 (R): 13.184 -0.256 2.339 3.279 -0.771 1.543 RESID 404 (A): -0.854 -0.298 1.335 1.881 0.103 0.688 RESID 405 (D): -5.069 0.198 0.963 0.122 2.212 -0.527 RESID 406 (E): 0.496 -0.822 -0.894 0.445 -0.155 -0.751 RESID 407 (H): -2.405 0.031 0.264 0.496 0.075 -0.056 RESID 408 (I): 0.063 0.106 -0.610 0.791 0.921 -0.190 RESID 409 (A): -0.975 -0.363 -1.137 0.709 0.047 0.237 RESID 410 (L): -1.720 -0.027 -0.859 0.228 0.149 -0.503 RESID 411 (R): 3.913 -0.192 1.271 1.040 -1.438 -0.563 RESID 412 (V): -1.431 -0.569 -0.710 1.968 -0.172 0.600 RESID 413 (R): 1.210 -0.262 -1.405 0.704 0.189 -0.036 RESID 414 (E): -1.574 -0.125 -0.479 0.477 -0.071 0.111 RESID 415 (K): 2.774 0.074 -0.809 0.108 0.727 0.684 RESID 416 (L): 0.034 -0.388 1.190 0.881 -1.092 0.176 RESID 417 (E): -0.650 -0.078 3.980 1.092 -0.713 -0.346 RESID 418 (A): 4.309 -0.111 1.843 1.221 -1.484 0.791 RESID 419 (L): 2.732 -0.143 -1.053 -0.606 -1.626 0.405 RESID 420 (G): -0.215 ----- -0.051 -0.563 ----- -0.349 RESID 421 (V): -0.721 0.422 ----- -1.779 -1.118 -0.029 RESID 422 (P): ----- -0.258 -1.084 -0.016 -0.136 ----- RESID 423 (D): -5.846 0.029 -2.352 -1.098 -1.724 0.196 RESID 424 (G): -3.811 ----- 0.970 -2.056 ----- 0.050 RESID 425 (A): -2.384 0.441 1.761 -0.714 3.268 0.235 RESID 426 (T): -2.266 0.409 -0.132 -1.433 -0.654 0.373 RESID 427 (F): -6.162 -0.206 -2.408 3.663 2.895 0.509 RESID 428 (C): -0.520 -1.085 0.152 -0.388 -2.881 -0.983 RESID 429 (E): 1.876 -0.349 -0.207 0.606 -0.956 0.234 RESID 430 (D): -7.050 -0.381 0.102 0.876 -1.250 -0.152 RESID 431 (F): -1.639 -0.028 -0.465 -0.269 0.666 -0.750 RESID 432 (Q): 2.399 0.408 -0.851 -0.554 0.931 0.507 RESID 433 (V): 5.298 -0.079 -0.319 1.205 0.160 0.582 RESID 434 (H): 5.753 0.379 -1.002 -2.216 -0.495 0.537 RESID 435 (G): 2.564 ----- -0.938 0.178 ----- 0.863 RESID 436 (R): -2.757 -0.278 1.135 1.510 1.074 0.262 RESID 437 (G): 4.751 ----- 0.028 0.540 ----- 1.319 RESID 438 (E): -0.381 -0.034 0.274 0.164 -0.122 0.099 RESID 439 (L): 3.164 -0.401 0.663 1.734 -0.404 0.599 RESID 440 (S): 0.595 0.046 0.667 0.166 0.903 0.611 RESID 441 (C): ----- -0.783 ----- -2.626 ----- ----- RESID 442 (L): ----- -1.190 0.426 -0.134 -0.893 ----- RESID 443 (Q): 1.944 -0.599 0.060 1.432 0.737 0.173 RESID 444 (D): -2.885 -0.102 0.719 -0.573 0.799 -0.990 RESID 445 (A): 0.052 -0.570 -0.330 0.755 -1.232 -0.105 RESID 446 (I): 1.120 -0.358 1.913 0.285 -1.310 0.293 RESID 447 (D): 1.872 -0.454 -0.282 2.073 -0.420 0.793 RESID 448 (H): -5.867 -0.382 -4.430 -1.447 -3.253 -0.894 RESID 449 (S): -4.370 0.359 -0.686 -1.419 1.591 -0.437 RESID 450 (A): -3.797 0.247 0.396 -0.270 -0.290 -0.580 RESID 451 (F): -1.091 0.170 -1.037 0.820 2.293 -0.850 RESID 452 (I): -0.019 0.287 -1.461 -1.826 1.454 0.350 RESID 453 (I): -1.590 0.423 0.132 -1.215 -0.631 0.991 RESID 454 (L): -3.342 0.093 -1.628 -0.563 0.661 -0.618 RESID 455 (L): -1.901 -0.003 -2.397 1.038 0.736 -0.700 RESID 456 (L): 1.256 -0.474 -1.626 0.961 1.642 0.419 RESID 457 (T): 0.810 -0.030 0.767 0.172 0.831 -1.170 RESID 458 (S): -3.466 0.114 -0.227 -0.154 0.065 0.360 RESID 459 (N): -0.945 0.003 -0.546 0.072 0.040 0.879 RESID 460 (F): 3.607 0.019 -0.017 0.965 0.064 -0.310 RESID 461 (D): ----- 0.148 0.379 -0.269 -1.546 ----- RESID 462 (C): 5.152 -0.505 -0.483 1.070 -1.206 -0.217 RESID 463 (R): -1.591 -0.049 0.406 0.492 0.865 -0.069 RESID 464 (L): 0.755 -0.050 0.735 -1.106 1.162 -0.340 RESID 465 (S): -1.771 0.067 -0.598 0.679 0.424 0.129 RESID 466 (L): -2.775 0.033 0.237 -0.117 0.644 -0.092 RESID 467 (H): -0.763 0.233 -0.401 -0.625 -1.062 -0.514 RESID 468 (Q): -0.754 -0.052 0.805 0.038 -0.250 -0.049 RESID 469 (V): 0.654 -0.139 -0.478 0.601 0.220 0.413 RESID 470 (N): 0.327 0.048 0.345 0.238 -0.442 0.139 RESID 471 (Q): -1.267 0.018 0.086 -0.036 0.244 -0.532 RESID 472 (A): -0.455 0.403 0.297 -0.904 -0.024 -0.723 RESID 473 (M): -0.476 0.047 -0.902 -1.036 -0.048 0.273 RESID 474 (M): 1.592 -0.005 -0.057 -0.391 -0.060 -0.502 RESID 475 (S): -3.410 -0.009 -0.965 -0.802 -0.425 -0.490 RESID 476 (N): -0.037 -0.158 0.998 0.618 -0.128 -0.262 RESID 477 (L): -0.248 -0.122 0.019 0.441 -0.399 0.097 RESID 478 (T): -3.158 0.295 -0.795 -1.603 0.829 0.080 RESID 479 (R): 1.411 0.087 -1.476 -2.305 0.213 -0.137 RESID 480 (Q): 3.906 -0.068 -0.002 0.702 -0.628 0.214 RESID 481 (G): -2.011 ----- -1.173 -1.179 ----- 0.296 RESID 482 (S): 0.843 -0.033 ----- 1.880 0.031 0.038 RESID 483 (P): ----- -0.127 0.567 0.989 -0.042 ----- RESID 484 (D): -2.422 -0.138 0.851 0.044 0.189 -0.022 RESID 485 (C): -3.301 0.010 -0.992 0.815 0.957 0.227 RESID 486 (V): 2.124 0.140 -0.536 0.189 -1.760 0.139 RESID 487 (I): 5.517 0.316 ----- -0.565 1.592 0.285 RESID 488 (P): ----- -0.224 -2.173 0.631 2.455 ----- RESID 489 (F): 2.184 0.445 -0.978 -1.902 2.722 1.317 RESID 490 (L): 5.841 0.330 -0.718 0.155 -1.381 0.483 RESID 491 (P): ----- 0.908 0.772 -0.114 -0.696 ----- RESID 492 (L): 0.623 -1.255 -0.290 0.386 0.425 -0.242 RESID 493 (E): -2.787 -0.304 0.714 1.522 -0.274 1.818 RESID 494 (S): 2.742 -0.270 -0.568 -0.529 -1.517 0.278 RESID 495 (S): 1.813 -0.071 ----- 0.207 -0.469 0.426 RESID 496 (P): ----- -0.412 -0.276 0.051 -0.298 ----- RESID 497 (A): -2.667 0.093 0.025 -0.825 0.278 -0.252 RESID 498 (Q): -0.697 0.067 0.039 -0.207 0.776 -0.142 RESID 499 (L): -1.056 -0.007 0.187 -0.123 -1.020 -0.462 RESID 500 (S): 2.476 0.065 0.572 -0.833 0.135 -0.017 RESID 501 (S): 3.550 -0.065 1.127 1.681 -0.438 0.189 RESID 502 (D): 0.019 -0.070 -0.668 -0.101 -0.013 0.080 RESID 503 (T): -0.692 0.011 -0.574 0.397 -0.192 0.309 RESID 504 (A): -0.467 -0.120 1.691 0.558 -0.256 0.062 RESID 505 (S): -0.233 -0.045 0.115 0.963 -0.478 0.085 RESID 506 (L): 1.302 0.007 0.818 -0.334 0.112 0.825 RESID 507 (L): 2.854 -0.361 0.018 0.419 -0.646 -0.492 RESID 508 (S): -2.611 -0.287 1.087 0.703 1.716 -0.234 RESID 509 (G): 3.082 ----- 0.041 -0.417 ----- 0.462 RESID 510 (L): -2.181 0.469 0.643 -1.267 0.060 0.191 RESID 511 (V): 4.312 -0.270 -1.018 1.800 -0.540 0.564 RESID 512 (R): -4.817 0.644 0.988 -1.466 2.834 -0.408 RESID 513 (L): -6.401 -0.029 -0.867 -0.310 -0.011 -0.149 RESID 514 (D): -1.308 0.289 1.907 -0.328 -2.121 0.313 RESID 515 (E): 9.190 -0.983 0.189 1.954 0.262 0.948 RESID 516 (H): -2.145 -0.639 1.051 2.693 -2.215 0.687 RESID 517 (S): -3.850 -0.290 1.568 0.796 -0.491 -0.289 RESID 518 (Q): 1.814 -0.025 0.482 0.519 0.032 0.483 RESID 519 (I): -6.473 0.485 -1.441 -1.917 0.058 0.151 RESID 520 (F): -0.351 0.053 -0.394 1.454 1.232 -0.819 RESID 521 (A): -3.553 0.242 1.288 0.885 -0.322 0.446 RESID 522 (R): 2.024 -0.043 0.484 0.276 0.147 -0.660 RESID 523 (K): 1.575 -0.158 2.401 0.913 -0.820 0.579 RESID 524 (V): 2.694 -0.635 0.184 2.058 -0.085 0.203 RESID 525 (A): 0.867 -0.012 0.561 0.186 -0.359 -0.588 RESID 526 (N): -3.204 -0.100 -1.576 -0.845 1.000 0.249 RESID 527 (T): 0.205 -0.030 -1.158 0.553 0.583 -0.111 RESID 528 (F): -1.855 -0.084 -0.633 -0.319 1.210 -0.338 RESID 529 (K): -2.257 0.196 0.055 -1.556 0.915 -0.210 RESID 530 (P): ----- -0.027 1.158 0.546 0.485 ----- RESID 531 (H): -1.613 -0.002 0.927 0.478 -0.235 0.253 RESID 532 (R): 0.256 0.039 0.194 0.702 -0.157 0.466 RESID 533 (L): -0.413 -0.159 0.158 -0.636 -0.500 -0.586 RESID 534 (Q): 1.482 -0.265 0.502 0.151 -0.610 0.749 RESID 535 (A): 0.867 0.036 1.569 0.646 -0.365 0.317 RESID 536 (R): 0.382 -0.085 0.612 0.101 -1.973 -0.325 RESID 537 (K): 2.831 -1.332 0.393 1.035 -0.661 0.142 RESID 538 (A): -1.959 0.052 1.215 -0.331 -0.243 -0.403 RESID 539 (M): 2.739 0.132 1.008 0.335 0.002 0.126 RESID 540 (W): 4.394 -0.116 -0.881 2.434 -2.341 0.093 RESID 541 (R): -0.083 -0.392 0.439 -1.379 0.911 -0.581 RESID 542 (K): -0.399 0.066 0.096 -0.445 0.788 -0.134 RESID 543 (E): 0.808 -0.047 -0.325 -0.755 -0.679 0.068 RESID 544 (Q): 0.750 -0.440 0.426 0.491 -0.311 0.005 DATA CS_STAT_INFO N RMS: 3.051 ppm Count: 149 Average Difference: 0.097 +/- 3.059 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 164 Average Difference: 0.053 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 153 Average Difference: -0.019 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 158 Average Difference: -0.124 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.105 ppm Count: 151 Average Difference: -0.000 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 149 Average Difference: -0.073 +/- 0.519 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 121.608 2.538 RESID 387 (E): HA 4.439 4.439 4.349 0.090 RESID 387 (E): C 176.100 176.100 176.517 -0.417 RESID 387 (E): CA 56.420 56.420 56.744 -0.324 RESID 387 (E): CB 30.366 30.366 30.160 0.206 RESID 387 (E): H 8.902 8.902 8.128 0.774 RESID 388 (S): N 117.607 117.607 118.203 -0.596 RESID 388 (S): HA 4.503 4.503 4.666 -0.163 RESID 388 (S): C 174.684 174.684 174.186 0.498 RESID 388 (S): CA 58.374 58.374 58.941 -0.566 RESID 388 (S): CB 63.849 63.849 63.559 0.290 RESID 388 (S): H 8.613 8.613 8.903 -0.290 RESID 389 (S): N 117.752 117.752 116.624 1.128 RESID 389 (S): HA 4.511 4.511 4.588 -0.077 RESID 389 (S): C 174.805 174.805 173.331 1.474 RESID 389 (S): CA 58.504 58.504 58.068 0.436 RESID 389 (S): CB 63.758 63.758 63.688 0.070 RESID 389 (S): H 8.508 8.508 7.703 0.805 RESID 390 (S): N 117.479 117.479 116.085 1.394 RESID 390 (S): HA 4.469 4.469 4.200 0.269 RESID 390 (S): C 174.484 174.484 173.933 0.551 RESID 390 (S): CA 58.619 58.619 58.888 -0.269 RESID 390 (S): CB 63.764 63.764 62.965 0.799 RESID 390 (S): H 8.398 8.398 8.152 0.246 RESID 391 (E): N 122.274 122.274 119.120 3.154 RESID 391 (E): HA 4.309 4.309 4.274 0.035 RESID 391 (E): C 176.260 176.260 175.793 0.467 RESID 391 (E): CA 56.530 56.530 55.989 0.541 RESID 391 (E): CB 30.322 30.322 30.665 -0.343 RESID 391 (E): H 8.305 8.305 8.076 0.229 RESID 392 (Q): N 121.310 121.310 118.952 2.358 RESID 392 (Q): HA 4.315 4.315 4.462 -0.147 RESID 392 (Q): C 175.092 175.092 175.383 -0.291 RESID 392 (Q): CA 55.606 55.606 55.503 0.103 RESID 392 (Q): CB 29.730 29.730 29.856 -0.126 RESID 392 (Q): H 8.355 8.355 8.510 -0.155 RESID 393 (K): N 123.136 123.136 123.970 -0.834 RESID 393 (K): HA 4.156 4.156 4.640 -0.484 RESID 393 (K): C 173.491 173.491 175.545 -2.054 RESID 393 (K): CA 55.798 55.798 56.178 -0.381 RESID 393 (K): CB 33.717 33.717 33.132 0.585 RESID 393 (K): H 8.124 8.124 8.513 -0.389 RESID 394 (F): N 121.590 121.590 125.342 -3.752 RESID 394 (F): HA 4.305 4.305 4.360 -0.055 RESID 394 (F): C 174.274 174.274 173.515 0.759 RESID 394 (F): CA 56.506 56.506 57.376 -0.870 RESID 394 (F): CB 41.095 41.095 41.078 0.017 RESID 394 (F): H 7.698 7.698 8.531 -0.833 RESID 395 (Y): N 125.520 125.520 120.300 5.220 RESID 395 (Y): HA 4.599 4.599 4.654 -0.055 RESID 395 (Y): C 175.771 175.771 175.577 0.194 RESID 395 (Y): CA 56.834 56.834 55.039 1.795 RESID 395 (Y): CB 39.240 39.240 39.259 -0.019 RESID 395 (Y): H 8.392 8.392 7.155 1.237 RESID 396 (N): N 119.959 119.959 118.698 1.261 RESID 396 (N): HA 4.844 4.844 4.948 -0.104 RESID 396 (N): C 175.695 175.695 173.370 2.325 RESID 396 (N): CA 55.267 55.267 53.454 1.813 RESID 396 (N): CB 38.726 38.726 41.669 -2.943 RESID 396 (N): H 8.698 8.698 8.734 -0.036 RESID 397 (F): N 108.003 108.003 111.231 -3.228 RESID 397 (F): HA 5.835 5.835 4.869 0.966 RESID 397 (F): C 171.769 171.769 172.803 -1.034 RESID 397 (F): CA 55.640 55.640 56.222 -0.582 RESID 397 (F): CB 41.175 41.175 40.339 0.836 RESID 397 (F): H 6.945 6.945 7.244 -0.299 RESID 398 (V): N 116.859 116.859 121.762 -4.903 RESID 398 (V): HA 4.632 4.632 4.149 0.483 RESID 398 (V): C 173.392 173.392 175.625 -2.233 RESID 398 (V): CA 58.524 58.524 59.744 -1.220 RESID 398 (V): CB 34.191 34.191 32.536 1.655 RESID 398 (V): H 8.248 8.248 8.714 -0.466 RESID 399 (I): N 126.593 126.593 131.084 -4.491 RESID 399 (I): HA 4.669 4.669 4.359 0.310 RESID 399 (I): C 174.745 174.745 176.028 -1.283 RESID 399 (I): CA 60.413 60.413 60.988 -0.575 RESID 399 (I): CB 39.068 39.068 37.107 1.961 RESID 399 (I): H 8.813 8.813 8.277 0.536 RESID 400 (L): N 131.458 131.458 131.572 -0.114 RESID 400 (L): HA 5.461 5.461 4.612 0.849 RESID 400 (L): C 175.546 175.546 174.329 1.217 RESID 400 (L): CA 54.141 54.141 53.872 0.269 RESID 400 (L): CB 42.434 42.434 41.177 1.257 RESID 400 (L): H 9.646 9.646 8.775 0.871 RESID 401 (H): N 115.280 115.280 122.724 -7.444 RESID 401 (H): HA 5.315 5.315 4.334 0.981 RESID 401 (H): C 173.824 173.824 173.119 0.705 RESID 401 (H): CA 53.036 53.036 53.914 -0.878 RESID 401 (H): CB 34.520 34.520 32.176 2.344 RESID 401 (H): H 7.941 7.941 8.226 -0.285 RESID 402 (A): N 124.127 124.127 123.552 0.575 RESID 402 (A): HA 4.716 4.716 4.527 0.189 RESID 402 (A): C 181.612 181.612 177.833 3.779 RESID 402 (A): CA 51.171 51.171 52.352 -1.181 RESID 402 (A): CB 19.500 19.500 19.762 -0.262 RESID 402 (A): H 9.537 9.537 9.077 0.460 RESID 403 (R): N 131.985 131.985 116.653 15.332 RESID 403 (R): HA 4.060 4.060 4.260 -0.200 RESID 403 (R): C 178.742 178.742 176.099 2.643 RESID 403 (R): CA 60.863 60.863 57.599 3.264 RESID 403 (R): CB 29.463 29.463 29.466 -0.003 RESID 403 (R): H 10.351 10.351 8.881 1.470 RESID 404 (A): N 119.191 119.191 120.533 -1.342 RESID 404 (A): HA 4.234 4.234 4.553 -0.319 RESID 404 (A): C 177.719 177.719 176.449 1.270 RESID 404 (A): CA 54.034 54.034 52.078 1.956 RESID 404 (A): CB 18.781 18.781 18.126 0.655 RESID 404 (A): H 8.993 8.993 8.159 0.834 RESID 405 (D): N 113.590 113.590 119.826 -6.236 RESID 405 (D): HA 4.993 4.993 4.761 0.232 RESID 405 (D): C 176.722 176.722 175.730 0.992 RESID 405 (D): CA 53.385 53.385 53.739 -0.354 RESID 405 (D): CB 42.861 42.861 41.417 1.444 RESID 405 (D): H 7.682 7.682 8.279 -0.597 RESID 406 (E): N 122.708 122.708 121.764 0.944 RESID 406 (E): HA 3.070 3.070 3.997 -0.927 RESID 406 (E): C 176.516 176.516 177.469 -0.953 RESID 406 (E): CA 60.631 60.631 60.499 0.132 RESID 406 (E): CB 29.773 29.773 29.879 -0.106 RESID 406 (E): H 7.718 7.718 8.270 -0.552 RESID 407 (H): N 114.383 114.383 116.480 -2.097 RESID 407 (H): HA 4.240 4.240 4.232 0.008 RESID 407 (H): C 177.423 177.423 177.262 0.161 RESID 407 (H): CA 59.169 59.169 58.738 0.431 RESID 407 (H): CB 27.784 27.784 27.797 -0.013 RESID 407 (H): H 8.968 8.968 9.050 -0.082 RESID 408 (I): N 120.740 120.740 120.630 0.110 RESID 408 (I): HA 3.497 3.497 3.453 0.044 RESID 408 (I): C 176.712 176.712 177.028 -0.316 RESID 408 (I): CA 64.645 64.645 63.771 0.874 RESID 408 (I): CB 38.068 38.068 37.209 0.859 RESID 408 (I): H 6.892 6.892 7.002 -0.110 RESID 409 (A): N 120.791 120.791 122.604 -1.813 RESID 409 (A): HA 3.476 3.476 3.763 -0.287 RESID 409 (A): C 178.342 178.342 179.301 -0.959 RESID 409 (A): CA 55.587 55.587 54.825 0.762 RESID 409 (A): CB 17.885 17.885 17.948 -0.062 RESID 409 (A): H 7.699 7.699 7.682 0.017 RESID 410 (L): N 115.828 115.828 118.739 -2.911 RESID 410 (L): HA 3.834 3.834 3.914 -0.080 RESID 410 (L): C 178.629 178.629 178.991 -0.362 RESID 410 (L): CA 57.982 57.982 58.325 -0.343 RESID 410 (L): CB 41.298 41.298 41.025 0.273 RESID 410 (L): H 7.881 7.881 8.265 -0.384 RESID 411 (R): N 121.230 121.230 119.210 2.020 RESID 411 (R): HA 3.942 3.942 4.133 -0.191 RESID 411 (R): C 179.847 179.847 178.377 1.470 RESID 411 (R): CA 59.838 59.838 58.900 0.938 RESID 411 (R): CB 28.825 28.825 29.713 -0.888 RESID 411 (R): H 7.399 7.399 7.728 -0.329 RESID 412 (V): N 120.426 120.426 121.115 -0.689 RESID 412 (V): HA 3.306 3.306 3.912 -0.606 RESID 412 (V): C 176.961 176.961 178.113 -1.152 RESID 412 (V): CA 67.037 67.037 65.884 1.153 RESID 412 (V): CB 31.334 31.334 31.539 -0.205 RESID 412 (V): H 8.680 8.680 8.256 0.424 RESID 413 (R): N 120.592 120.592 118.793 1.799 RESID 413 (R): HA 3.837 3.837 4.143 -0.306 RESID 413 (R): C 177.859 177.859 179.691 -1.832 RESID 413 (R): CA 60.723 60.723 59.583 1.140 RESID 413 (R): CB 29.767 29.767 29.525 0.242 RESID 413 (R): H 8.419 8.419 8.435 -0.016 RESID 414 (E): N 116.197 116.197 119.486 -3.289 RESID 414 (E): HA 4.001 4.001 4.107 -0.106 RESID 414 (E): C 178.769 178.769 178.449 0.320 RESID 414 (E): CA 59.263 59.263 58.932 0.331 RESID 414 (E): CB 29.323 29.323 29.438 -0.115 RESID 414 (E): H 7.851 7.851 7.650 0.201 RESID 415 (K): N 122.677 122.677 119.860 2.817 RESID 415 (K): HA 4.190 4.190 4.028 0.162 RESID 415 (K): C 178.257 178.257 179.522 -1.265 RESID 415 (K): CA 59.027 59.027 58.733 0.294 RESID 415 (K): CB 32.981 32.981 32.145 0.836 RESID 415 (K): H 8.252 8.252 7.487 0.765 RESID 416 (L): N 118.059 118.059 118.967 -0.908 RESID 416 (L): HA 3.821 3.821 3.844 -0.023 RESID 416 (L): C 179.178 179.178 178.596 0.582 RESID 416 (L): CA 58.437 58.437 58.256 0.181 RESID 416 (L): CB 41.014 41.014 41.139 -0.125 RESID 416 (L): H 8.532 8.532 8.719 -0.187 RESID 417 (E): N 118.026 118.026 118.214 -0.188 RESID 417 (E): HA 4.326 4.326 4.181 0.145 RESID 417 (E): C 181.541 181.541 178.662 2.879 RESID 417 (E): CA 59.090 59.090 59.085 0.005 RESID 417 (E): CB 28.687 28.687 29.129 -0.442 RESID 417 (E): H 8.027 8.027 8.109 -0.082 RESID 418 (A): N 124.542 124.542 120.995 3.547 RESID 418 (A): HA 4.220 4.220 4.088 0.132 RESID 418 (A): C 179.875 179.875 179.723 0.152 RESID 418 (A): CA 54.715 54.715 54.509 0.206 RESID 418 (A): CB 17.771 17.771 18.425 -0.654 RESID 418 (A): H 8.332 8.332 8.055 0.277 RESID 419 (L): N 118.734 118.734 116.905 1.829 RESID 419 (L): HA 4.334 4.334 3.971 0.363 RESID 419 (L): C 176.606 176.606 178.000 -1.394 RESID 419 (L): CA 55.011 55.011 56.777 -1.766 RESID 419 (L): CB 41.788 41.788 42.291 -0.504 RESID 419 (L): H 7.810 7.810 7.863 -0.053 RESID 420 (G): N 105.310 105.310 103.339 1.971 RESID 420 (G): C 173.651 173.651 173.790 -0.139 RESID 420 (G): CA 45.299 45.299 45.208 0.091 RESID 420 (G): H 7.686 7.686 7.947 -0.261 RESID 421 (V): N 123.290 123.290 124.781 -1.491 RESID 421 (V): HA 4.430 4.430 3.972 0.458 RESID 421 (V): CA 59.185 59.185 61.752 -2.567 RESID 421 (V): CB 30.438 30.438 32.107 -1.669 RESID 421 (V): H 8.047 8.047 8.127 -0.080 RESID 422 (P): HA 4.546 4.546 4.667 -0.121 RESID 422 (P): C 176.327 176.327 177.042 -0.715 RESID 422 (P): CA 62.616 62.616 62.566 0.050 RESID 422 (P): CB 33.257 33.257 33.201 0.056 RESID 423 (D): N 112.147 112.147 118.234 -6.087 RESID 423 (D): HA 4.371 4.371 4.447 -0.076 RESID 423 (D): C 175.129 175.129 177.612 -2.483 RESID 423 (D): CA 55.186 55.186 56.078 -0.891 RESID 423 (D): CB 38.969 38.969 40.975 -2.006 RESID 423 (D): H 8.587 8.587 8.230 0.357 RESID 424 (G): N 106.024 106.024 109.024 -3.000 RESID 424 (G): C 173.482 173.482 172.392 1.090 RESID 424 (G): CA 42.862 42.862 44.549 -1.687 RESID 424 (G): H 8.351 8.351 8.246 0.105 RESID 425 (A): N 118.974 118.974 120.815 -1.841 RESID 425 (A): HA 4.432 4.432 4.130 0.302 RESID 425 (A): C 176.170 176.170 174.345 1.825 RESID 425 (A): CA 50.699 50.699 51.605 -0.906 RESID 425 (A): CB 21.805 21.805 18.849 2.955 RESID 425 (A): H 7.132 7.132 6.694 0.438 RESID 426 (T): N 109.481 109.481 111.213 -1.732 RESID 426 (T): HA 5.010 5.010 4.579 0.431 RESID 426 (T): C 172.577 172.577 172.556 0.021 RESID 426 (T): CA 60.184 60.184 60.864 -0.680 RESID 426 (T): CB 70.135 70.135 71.141 -1.006 RESID 426 (T): H 8.235 8.235 7.873 0.362 RESID 427 (F): N 120.512 120.512 122.922 -2.410 RESID 427 (F): HA 4.470 4.470 4.820 -0.350 RESID 427 (F): C 171.194 171.194 173.892 -2.698 RESID 427 (F): CA 58.832 58.832 56.606 2.226 RESID 427 (F): CB 42.270 42.270 42.916 -0.646 RESID 427 (F): H 9.062 9.062 8.601 0.461 RESID 428 (C): N 127.207 127.207 118.459 8.748 RESID 428 (C): HA 3.662 3.662 5.214 -1.552 RESID 428 (C): C 173.340 173.340 173.635 -0.295 RESID 428 (C): CA 56.585 56.585 56.033 0.551 RESID 428 (C): CB 27.599 27.599 31.653 -4.054 RESID 428 (C): H 7.581 7.581 7.580 0.001 RESID 429 (E): N 127.820 127.820 120.811 7.009 RESID 429 (E): HA 4.118 4.118 4.225 -0.107 RESID 429 (E): C 174.812 174.812 176.851 -2.039 RESID 429 (E): CA 56.700 56.700 57.573 -0.873 RESID 429 (E): CB 29.864 29.864 30.459 -0.595 RESID 429 (E): H 8.567 8.567 8.800 -0.233 RESID 430 (D): N 119.497 119.497 118.073 1.424 RESID 430 (D): HA 4.537 4.537 4.587 -0.050 RESID 430 (D): C 175.805 175.805 175.276 0.529 RESID 430 (D): CA 53.841 53.841 53.951 -0.110 RESID 430 (D): CB 41.126 41.126 40.966 0.160 RESID 430 (D): H 8.105 8.105 8.770 -0.665 RESID 431 (F): N 119.730 119.730 118.793 0.937 RESID 431 (F): HA 4.534 4.534 4.692 -0.158 RESID 431 (F): C 174.990 174.990 175.222 -0.232 RESID 431 (F): CA 57.977 57.977 56.516 1.462 RESID 431 (F): CB 39.428 39.428 39.183 0.245 RESID 431 (F): H 7.766 7.766 7.768 -0.002 RESID 432 (Q): N 120.736 120.736 118.830 1.906 RESID 432 (Q): HA 4.277 4.277 4.148 0.129 RESID 432 (Q): C 175.457 175.457 175.603 -0.146 RESID 432 (Q): CA 55.952 55.952 56.416 -0.464 RESID 432 (Q): CB 29.511 29.511 29.985 -0.474 RESID 432 (Q): H 8.176 8.176 8.540 -0.364 RESID 433 (V): N 120.168 120.168 114.708 5.460 RESID 433 (V): HA 4.023 4.023 4.422 -0.399 RESID 433 (V): C 175.658 175.658 176.355 -0.697 RESID 433 (V): CA 62.211 62.211 59.342 2.869 RESID 433 (V): CB 32.768 32.768 33.572 -0.804 RESID 433 (V): H 7.872 7.872 7.211 0.661 RESID 434 (H): N 122.265 122.265 118.667 3.598 RESID 434 (H): HA 4.768 4.768 4.305 0.463 RESID 434 (H): C 174.796 174.796 175.360 -0.564 RESID 434 (H): CA 55.152 55.152 57.573 -2.421 RESID 434 (H): CB 29.481 29.481 29.699 -0.218 RESID 434 (H): H 8.643 8.643 8.541 0.102 RESID 435 (G): N 110.149 110.149 107.380 2.769 RESID 435 (G): C 173.889 173.889 173.096 0.793 RESID 435 (G): CA 45.142 45.142 45.420 -0.278 RESID 435 (G): H 8.512 8.512 7.816 0.696 RESID 436 (R): N 120.632 120.632 119.299 1.333 RESID 436 (R): HA 4.335 4.335 4.604 -0.269 RESID 436 (R): C 177.201 177.201 176.129 1.072 RESID 436 (R): CA 56.625 56.625 55.454 1.171 RESID 436 (R): CB 30.504 30.504 30.605 -0.101 RESID 436 (R): H 8.427 8.427 8.495 -0.068 RESID 437 (G): N 110.952 110.952 108.290 2.662 RESID 437 (G): C 174.365 174.365 174.797 -0.432 RESID 437 (G): CA 45.410 45.410 44.997 0.413 RESID 437 (G): H 8.701 8.701 8.172 0.529 RESID 438 (E): N 120.045 120.045 119.355 0.690 RESID 438 (E): HA 4.304 4.304 4.327 -0.023 RESID 438 (E): C 176.796 176.796 176.641 0.155 RESID 438 (E): CA 57.056 57.056 57.356 -0.300 RESID 438 (E): CB 30.216 30.216 29.610 0.606 RESID 438 (E): H 8.247 8.247 8.295 -0.048 RESID 439 (L): N 120.676 120.676 117.989 2.687 RESID 439 (L): HA 4.421 4.421 4.735 -0.314 RESID 439 (L): C 177.683 177.683 177.686 -0.003 RESID 439 (L): CA 54.883 54.883 53.554 1.329 RESID 439 (L): CB 42.792 42.792 44.115 -1.323 RESID 439 (L): H 8.301 8.301 7.482 0.819 RESID 440 (S): N 116.137 116.137 116.218 -0.081 RESID 440 (S): HA 4.330 4.330 4.278 0.052 RESID 440 (S): C 174.741 174.741 174.253 0.488 RESID 440 (S): CA 60.261 60.261 60.897 -0.636 RESID 440 (S): CB 64.570 64.570 63.488 1.082 RESID 440 (S): H 9.072 9.072 8.833 0.239 RESID 441 (C): HA 3.796 3.796 4.698 -0.902 RESID 441 (C): CA 55.121 55.121 57.749 -2.628 RESID 442 (L): HA 3.204 3.204 3.251 -0.047 RESID 442 (L): C 177.954 177.954 177.494 0.460 RESID 442 (L): CA 57.904 57.904 57.407 0.497 RESID 442 (L): CB 41.028 41.028 40.817 0.211 RESID 443 (Q): N 118.090 118.090 116.407 1.683 RESID 443 (Q): HA 3.545 3.545 3.939 -0.394 RESID 443 (Q): C 177.125 177.125 177.213 -0.088 RESID 443 (Q): CA 59.295 59.295 57.914 1.381 RESID 443 (Q): CB 28.633 28.633 27.321 1.312 RESID 443 (Q): H 8.701 8.701 8.393 0.308 RESID 444 (D): N 117.663 117.663 120.799 -3.136 RESID 444 (D): HA 4.385 4.385 4.398 -0.013 RESID 444 (D): C 178.250 178.250 176.894 1.356 RESID 444 (D): CA 57.248 57.248 56.381 0.867 RESID 444 (D): CB 41.193 41.193 40.890 0.303 RESID 444 (D): H 7.381 7.381 7.630 -0.249 RESID 445 (A): N 120.878 120.878 120.949 -0.071 RESID 445 (A): HA 3.790 3.790 4.344 -0.554 RESID 445 (A): C 178.530 178.530 179.251 -0.721 RESID 445 (A): CA 55.093 55.093 54.359 0.734 RESID 445 (A): CB 17.210 17.210 18.848 -1.638 RESID 445 (A): H 7.408 7.408 7.706 -0.298 RESID 446 (I): N 117.251 117.251 117.187 0.064 RESID 446 (I): HA 3.580 3.580 3.799 -0.219 RESID 446 (I): C 178.093 178.093 176.599 1.494 RESID 446 (I): CA 63.818 63.818 63.767 0.050 RESID 446 (I): CB 37.530 37.530 38.088 -0.558 RESID 446 (I): H 7.985 7.985 7.216 0.769 RESID 447 (D): N 118.338 118.338 116.275 2.063 RESID 447 (D): HA 4.395 4.395 4.731 -0.336 RESID 447 (D): C 177.383 177.383 177.262 0.121 RESID 447 (D): CA 56.603 56.603 55.080 1.523 RESID 447 (D): CB 40.505 40.505 41.024 -0.519 RESID 447 (D): H 8.539 8.539 7.431 1.108 RESID 448 (H): N 112.392 112.392 118.788 -6.396 RESID 448 (H): HA 4.630 4.630 4.353 0.277 RESID 448 (H): C 171.362 171.362 176.016 -4.654 RESID 448 (H): CA 55.707 55.707 57.655 -1.948 RESID 448 (H): CB 28.505 28.505 29.537 -1.032 RESID 448 (H): H 7.422 7.422 8.107 -0.685 RESID 449 (S): N 111.448 111.448 112.251 -0.803 RESID 449 (S): HA 5.221 5.221 4.485 0.736 RESID 449 (S): C 174.161 174.161 174.815 -0.654 RESID 449 (S): CA 56.680 56.680 57.493 -0.813 RESID 449 (S): CB 66.508 66.508 64.957 1.551 RESID 449 (S): H 6.954 6.954 7.392 -0.438 RESID 450 (A): N 123.672 123.672 126.153 -2.481 RESID 450 (A): HA 4.237 4.237 4.137 0.100 RESID 450 (A): C 176.909 176.909 177.378 -0.469 RESID 450 (A): CA 54.355 54.355 53.796 0.559 RESID 450 (A): CB 19.101 19.101 19.607 -0.506 RESID 450 (A): H 7.874 7.874 8.546 -0.672 RESID 451 (F): N 112.470 112.470 115.950 -3.480 RESID 451 (F): HA 5.155 5.155 4.673 0.482 RESID 451 (F): C 174.385 174.385 174.943 -0.558 RESID 451 (F): CA 57.285 57.285 56.594 0.691 RESID 451 (F): CB 43.405 43.405 40.918 2.487 RESID 451 (F): H 7.393 7.393 8.173 -0.780 RESID 452 (I): N 122.539 122.539 122.482 0.057 RESID 452 (I): HA 4.682 4.682 4.236 0.446 RESID 452 (I): C 174.010 174.010 175.233 -1.223 RESID 452 (I): CA 59.149 59.149 60.124 -0.975 RESID 452 (I): CB 39.219 39.219 37.508 1.711 RESID 452 (I): H 9.134 9.134 8.621 0.513 RESID 453 (I): N 127.025 127.025 127.308 -0.283 RESID 453 (I): HA 5.154 5.154 4.795 0.359 RESID 453 (I): C 174.996 174.996 175.100 -0.104 RESID 453 (I): CA 59.263 59.263 60.357 -1.094 RESID 453 (I): CB 39.141 39.141 40.243 -1.103 RESID 453 (I): H 9.503 9.503 8.065 1.438 RESID 454 (L): N 126.225 126.225 128.432 -2.207 RESID 454 (L): HA 4.603 4.603 4.635 -0.032 RESID 454 (L): C 174.221 174.221 176.095 -1.874 RESID 454 (L): CA 53.036 53.036 53.751 -0.715 RESID 454 (L): CB 42.323 42.323 42.125 0.198 RESID 454 (L): H 8.369 8.369 9.049 -0.680 RESID 455 (L): N 125.659 125.659 127.513 -1.854 RESID 455 (L): HA 4.484 4.484 4.409 0.075 RESID 455 (L): C 173.203 173.203 175.585 -2.382 RESID 455 (L): CA 54.758 54.758 53.834 0.924 RESID 455 (L): CB 41.497 41.497 41.009 0.488 RESID 455 (L): H 7.591 7.591 8.268 -0.677 RESID 456 (L): N 126.964 126.964 125.125 1.839 RESID 456 (L): HA 4.137 4.137 4.615 -0.478 RESID 456 (L): C 174.980 174.980 176.189 -1.209 RESID 456 (L): CA 56.301 56.301 55.134 1.167 RESID 456 (L): CB 41.287 41.287 39.916 1.371 RESID 456 (L): H 8.626 8.626 8.402 0.224 RESID 457 (T): N 112.944 112.944 111.696 1.248 RESID 457 (T): HA 4.732 4.732 4.871 -0.139 RESID 457 (T): C 176.340 176.340 176.155 0.185 RESID 457 (T): CA 59.673 59.673 59.747 -0.074 RESID 457 (T): CB 72.992 72.992 72.449 0.543 RESID 457 (T): H 7.172 7.172 8.205 -1.033 RESID 458 (S): N 114.953 114.953 118.067 -3.114 RESID 458 (S): HA 4.427 4.427 4.289 0.138 RESID 458 (S): C 174.864 174.864 175.320 -0.456 RESID 458 (S): CA 60.852 60.852 60.816 0.036 RESID 458 (S): CB 63.075 63.075 63.002 0.073 RESID 458 (S): H 9.180 9.180 8.810 0.370 RESID 459 (N): N 116.690 116.690 118.670 -1.980 RESID 459 (N): HA 4.802 4.802 4.853 -0.051 RESID 459 (N): C 173.978 173.978 173.982 -0.004 RESID 459 (N): CA 53.906 53.906 54.520 -0.614 RESID 459 (N): CB 39.680 39.680 39.709 -0.029 RESID 459 (N): H 8.755 8.755 8.155 0.600 RESID 460 (F): N 122.883 122.883 118.853 4.030 RESID 460 (F): HA 4.590 4.590 4.783 -0.193 RESID 460 (F): C 173.986 173.986 173.595 0.391 RESID 460 (F): CA 57.737 57.737 56.752 0.985 RESID 460 (F): CB 42.103 42.103 41.818 0.285 RESID 460 (F): H 7.585 7.585 7.804 -0.219 RESID 461 (D): HA 4.668 4.668 4.607 0.061 RESID 461 (D): C 175.420 175.420 175.227 0.193 RESID 461 (D): CA 52.128 52.128 51.950 0.178 RESID 461 (D): CB 39.880 39.880 41.788 -1.908 RESID 462 (C): N 126.268 126.268 119.803 6.465 RESID 462 (C): HA 3.866 3.866 4.483 -0.617 RESID 462 (C): C 175.322 175.322 176.427 -1.105 RESID 462 (C): CA 62.349 62.349 59.829 2.520 RESID 462 (C): CB 27.376 27.376 28.930 -1.554 RESID 462 (C): H 8.550 8.550 8.628 -0.078 RESID 463 (R): N 119.481 119.481 120.570 -1.089 RESID 463 (R): HA 3.810 3.810 3.994 -0.184 RESID 463 (R): C 178.671 178.671 177.353 1.318 RESID 463 (R): CA 60.125 60.125 59.117 1.008 RESID 463 (R): CB 29.937 29.937 29.646 0.291 RESID 463 (R): H 8.365 8.365 8.457 -0.092 RESID 464 (L): N 120.291 120.291 118.713 1.578 RESID 464 (L): HA 4.116 4.116 4.387 -0.271 RESID 464 (L): C 179.247 179.247 178.215 1.032 RESID 464 (L): CA 57.489 57.489 57.543 -0.054 RESID 464 (L): CB 41.993 41.993 41.646 0.347 RESID 464 (L): H 7.805 7.805 7.397 0.408 RESID 465 (S): N 113.466 113.466 115.533 -2.067 RESID 465 (S): HA 4.251 4.251 4.217 0.034 RESID 465 (S): C 176.518 176.518 176.622 -0.104 RESID 465 (S): CA 62.493 62.493 61.928 0.565 RESID 465 (S): CB 63.303 63.303 63.093 0.211 RESID 465 (S): H 7.802 7.802 7.763 0.039 RESID 466 (L): N 119.694 119.694 119.699 -0.005 RESID 466 (L): HA 4.001 4.001 4.107 -0.106 RESID 466 (L): C 178.781 178.781 178.013 0.768 RESID 466 (L): CA 58.052 58.052 57.400 0.652 RESID 466 (L): CB 41.918 41.918 41.212 0.706 RESID 466 (L): H 8.595 8.595 8.410 0.185 RESID 467 (H): N 117.017 117.017 117.441 -0.424 RESID 467 (H): HA 4.422 4.422 4.663 -0.241 RESID 467 (H): C 177.523 177.523 177.260 0.263 RESID 467 (H): CA 59.525 59.525 58.528 0.997 RESID 467 (H): CB 28.590 28.590 30.453 -1.863 RESID 467 (H): H 7.743 7.743 8.415 -0.672 RESID 468 (Q): N 118.167 118.167 118.209 -0.042 RESID 468 (Q): HA 3.981 3.981 3.927 0.054 RESID 468 (Q): C 179.384 179.384 177.381 2.003 RESID 468 (Q): CA 59.157 59.157 57.815 1.342 RESID 468 (Q): CB 28.533 28.533 29.087 -0.554 RESID 468 (Q): H 8.420 8.420 8.002 0.418 RESID 469 (V): N 120.824 120.824 119.767 1.057 RESID 469 (V): HA 3.463 3.463 3.822 -0.359 RESID 469 (V): C 177.180 177.180 176.609 0.571 RESID 469 (V): CA 66.848 66.848 63.940 2.908 RESID 469 (V): CB 31.971 31.971 32.886 -0.915 RESID 469 (V): H 8.845 8.845 8.379 0.466 RESID 470 (N): N 117.970 117.970 118.424 -0.454 RESID 470 (N): HA 4.413 4.413 4.383 0.030 RESID 470 (N): C 178.126 178.126 177.414 0.712 RESID 470 (N): CA 56.565 56.565 56.685 -0.120 RESID 470 (N): CB 38.097 38.097 38.472 -0.375 RESID 470 (N): H 8.542 8.542 7.790 0.752 RESID 471 (Q): N 118.154 118.154 118.703 -0.549 RESID 471 (Q): HA 3.966 3.966 3.986 -0.020 RESID 471 (Q): C 178.467 178.467 177.978 0.489 RESID 471 (Q): CA 58.794 58.794 58.863 -0.069 RESID 471 (Q): CB 28.663 28.663 28.266 0.397 RESID 471 (Q): H 8.019 8.019 7.926 0.093 RESID 472 (A): N 121.731 121.731 121.512 0.219 RESID 472 (A): HA 4.361 4.361 3.936 0.425 RESID 472 (A): C 180.088 180.088 179.828 0.260 RESID 472 (A): CA 54.335 54.335 54.750 -0.415 RESID 472 (A): CB 18.402 18.402 17.980 0.422 RESID 472 (A): H 7.899 7.899 7.634 0.265 RESID 473 (M): N 116.582 116.582 118.245 -1.663 RESID 473 (M): HA 4.202 4.202 3.993 0.209 RESID 473 (M): C 177.580 177.580 179.309 -1.729 RESID 473 (M): CA 58.135 58.135 59.272 -1.137 RESID 473 (M): CB 33.074 33.074 32.706 0.368 RESID 473 (M): H 8.282 8.282 8.197 0.085 RESID 474 (M): N 116.477 116.477 116.469 0.008 RESID 474 (M): HA 4.367 4.367 4.150 0.217 RESID 474 (M): C 177.172 177.172 177.803 -0.631 RESID 474 (M): CA 56.718 56.718 57.909 -1.191 RESID 474 (M): CB 32.286 32.286 31.478 0.808 RESID 474 (M): H 7.767 7.767 7.894 -0.127 RESID 475 (S): N 113.601 113.601 115.032 -1.431 RESID 475 (S): HA 4.364 4.364 4.337 0.027 RESID 475 (S): C 174.095 174.095 174.865 -0.770 RESID 475 (S): CA 59.427 59.427 59.454 -0.027 RESID 475 (S): CB 63.546 63.546 63.596 -0.049 RESID 475 (S): H 7.724 7.724 8.135 -0.411 RESID 476 (N): N 119.377 119.377 118.905 0.472 RESID 476 (N): HA 4.771 4.771 4.894 -0.123 RESID 476 (N): C 175.523 175.523 174.251 1.272 RESID 476 (N): CA 52.976 52.976 52.852 0.124 RESID 476 (N): CB 38.831 38.831 38.827 0.004 RESID 476 (N): H 7.751 7.751 8.146 -0.395 RESID 477 (L): N 122.218 122.218 123.069 -0.851 RESID 477 (L): HA 4.229 4.229 4.559 -0.330 RESID 477 (L): C 178.368 178.368 178.024 0.344 RESID 477 (L): CA 56.784 56.784 55.808 0.976 RESID 477 (L): CB 41.917 41.917 42.616 -0.699 RESID 477 (L): H 8.473 8.473 8.431 0.042 RESID 478 (T): N 110.640 110.640 114.204 -3.564 RESID 478 (T): HA 4.305 4.305 4.150 0.155 RESID 478 (T): C 174.848 174.848 175.472 -0.624 RESID 478 (T): CA 62.686 62.686 64.315 -1.629 RESID 478 (T): CB 69.360 69.360 68.364 0.996 RESID 478 (T): H 8.094 8.094 8.196 -0.102 RESID 479 (R): N 121.396 121.396 119.889 1.507 RESID 479 (R): HA 4.350 4.350 4.495 -0.145 RESID 479 (R): C 175.894 175.894 176.811 -0.917 RESID 479 (R): CA 56.119 56.119 57.672 -1.553 RESID 479 (R): CB 30.491 30.491 30.463 0.028 RESID 479 (R): H 7.856 7.856 8.163 -0.307 RESID 480 (Q): N 120.474 120.474 117.416 3.058 RESID 480 (Q): HA 4.344 4.344 4.433 -0.089 RESID 480 (Q): C 176.391 176.391 176.773 -0.382 RESID 480 (Q): CA 56.185 56.185 55.992 0.193 RESID 480 (Q): CB 29.389 29.389 30.494 -1.105 RESID 480 (Q): H 8.300 8.300 8.190 0.110 RESID 481 (G): N 109.316 109.316 112.355 -3.039 RESID 481 (G): C 173.483 173.483 174.340 -0.857 RESID 481 (G): CA 45.150 45.150 46.249 -1.099 RESID 481 (G): H 8.432 8.432 7.812 0.620 RESID 482 (S): N 116.049 116.049 115.636 0.413 RESID 482 (S): HA 4.809 4.809 4.799 0.010 RESID 482 (S): CA 56.710 56.710 54.596 2.115 RESID 482 (S): CB 63.840 63.840 64.458 -0.618 RESID 482 (S): H 8.136 8.136 8.112 0.024 RESID 483 (P): HA 4.457 4.457 4.543 -0.086 RESID 483 (P): C 176.685 176.685 175.942 0.743 RESID 483 (P): CA 64.404 64.404 63.253 1.151 RESID 483 (P): CB 31.819 31.819 31.866 -0.047 RESID 484 (D): N 116.015 116.015 118.974 -2.959 RESID 484 (D): HA 4.684 4.684 4.807 -0.123 RESID 484 (D): C 176.477 176.477 175.617 0.860 RESID 484 (D): CA 54.486 54.486 54.353 0.133 RESID 484 (D): CB 40.090 40.090 40.196 -0.106 RESID 484 (D): H 8.215 8.215 8.408 -0.193 RESID 485 (C): N 114.917 114.917 114.754 0.163 RESID 485 (C): HA 4.764 4.764 4.940 -0.176 RESID 485 (C): C 172.623 172.623 173.114 -0.491 RESID 485 (C): CA 58.736 58.736 56.731 2.005 RESID 485 (C): CB 28.711 28.711 27.690 1.021 RESID 485 (C): H 7.875 7.875 7.642 0.233 RESID 486 (V): N 122.703 122.703 122.512 0.191 RESID 486 (V): HA 4.885 4.885 4.637 0.248 RESID 486 (V): C 174.671 174.671 174.551 0.120 RESID 486 (V): CA 62.191 62.191 61.294 0.897 RESID 486 (V): CB 31.878 31.878 34.328 -2.450 RESID 486 (V): H 7.775 7.775 7.624 0.151 RESID 487 (I): N 127.073 127.073 125.220 1.853 RESID 487 (I): HA 5.020 5.020 4.685 0.335 RESID 487 (I): CA 56.763 56.763 57.392 -0.629 RESID 487 (I): CB 40.430 40.430 39.412 1.018 RESID 487 (I): H 9.441 9.441 9.080 0.361 RESID 488 (P): HA 4.798 4.798 5.023 -0.225 RESID 488 (P): C 174.156 174.156 176.413 -2.257 RESID 488 (P): CA 62.663 62.663 62.023 0.640 RESID 488 (P): CB 32.733 32.733 30.282 2.450 RESID 489 (F): N 128.443 128.443 126.096 2.347 RESID 489 (F): HA 5.295 5.295 4.649 0.646 RESID 489 (F): C 173.121 173.121 174.195 -1.074 RESID 489 (F): CA 55.966 55.966 58.243 -2.277 RESID 489 (F): CB 44.840 44.840 42.265 2.575 RESID 489 (F): H 9.412 9.412 8.068 1.344 RESID 490 (L): N 131.955 131.955 124.334 7.621 RESID 490 (L): HA 5.329 5.329 4.949 0.380 RESID 490 (L): C 172.959 172.959 173.607 -0.648 RESID 490 (L): CA 50.978 50.978 51.338 -0.360 RESID 490 (L): CB 43.677 43.677 45.023 -1.346 RESID 490 (L): H 8.632 8.632 7.407 1.225 RESID 491 (P): HA 5.309 5.309 4.455 0.854 RESID 491 (P): C 177.377 177.377 176.905 0.472 RESID 491 (P): CA 61.775 61.775 61.744 0.031 RESID 491 (P): CB 32.699 32.699 33.103 -0.404 RESID 492 (L): N 118.486 118.486 117.649 0.837 RESID 492 (L): HA 2.917 2.917 4.159 -1.242 RESID 492 (L): C 178.113 178.113 178.477 -0.364 RESID 492 (L): CA 57.082 57.082 56.389 0.693 RESID 492 (L): CB 42.076 42.076 41.769 0.307 RESID 492 (L): H 7.964 7.964 8.466 -0.502 RESID 493 (E): N 115.754 115.754 116.925 -1.171 RESID 493 (E): HA 3.953 3.953 4.140 -0.187 RESID 493 (E): C 177.226 177.226 176.060 1.166 RESID 493 (E): CA 59.863 59.863 58.037 1.826 RESID 493 (E): CB 29.576 29.576 30.029 -0.453 RESID 493 (E): H 10.158 10.158 8.544 1.614 RESID 494 (S): N 114.896 114.896 111.199 3.697 RESID 494 (S): HA 4.887 4.887 5.001 -0.114 RESID 494 (S): C 172.574 172.574 172.930 -0.356 RESID 494 (S): CA 56.566 56.566 57.294 -0.728 RESID 494 (S): CB 65.456 65.456 67.065 -1.609 RESID 494 (S): H 8.004 8.004 7.290 0.714 RESID 495 (S): N 116.610 116.610 114.792 1.818 RESID 495 (S): HA 4.900 4.900 4.942 -0.042 RESID 495 (S): CA 55.233 55.233 54.817 0.416 RESID 495 (S): CB 64.160 64.160 64.640 -0.480 RESID 495 (S): H 8.408 8.408 7.887 0.521 RESID 496 (P): HA 4.085 4.085 4.527 -0.442 RESID 496 (P): C 177.827 177.827 177.978 -0.151 RESID 496 (P): CA 65.064 65.064 64.911 0.153 RESID 496 (P): CB 31.532 31.532 31.932 -0.400 RESID 497 (A): N 118.439 118.439 121.155 -2.716 RESID 497 (A): HA 4.222 4.222 4.120 0.102 RESID 497 (A): C 178.406 178.406 178.445 -0.039 RESID 497 (A): CA 53.478 53.478 54.345 -0.867 RESID 497 (A): CB 18.556 18.556 18.211 0.345 RESID 497 (A): H 7.847 7.847 8.104 -0.257 RESID 498 (Q): N 115.038 115.038 115.342 -0.304 RESID 498 (Q): HA 4.253 4.253 4.187 0.066 RESID 498 (Q): C 176.017 176.017 176.288 -0.271 RESID 498 (Q): CA 56.201 56.201 56.616 -0.415 RESID 498 (Q): CB 29.422 29.422 28.723 0.699 RESID 498 (Q): H 7.731 7.731 7.846 -0.115 RESID 499 (L): N 118.979 118.979 119.980 -1.001 RESID 499 (L): HA 4.456 4.456 4.420 0.036 RESID 499 (L): C 176.893 176.893 176.841 0.052 RESID 499 (L): CA 53.915 53.915 54.109 -0.194 RESID 499 (L): CB 41.798 41.798 42.776 -0.978 RESID 499 (L): H 7.309 7.309 7.708 -0.399 RESID 500 (S): N 117.969 117.969 115.319 2.650 RESID 500 (S): HA 4.476 4.476 4.461 0.015 RESID 500 (S): C 176.276 176.276 175.345 0.931 RESID 500 (S): CA 58.151 58.151 58.464 -0.313 RESID 500 (S): CB 64.215 64.215 63.943 0.272 RESID 500 (S): H 8.594 8.594 8.579 0.015 RESID 501 (S): N 119.474 119.474 115.343 4.131 RESID 501 (S): HA 4.262 4.262 4.334 -0.072 RESID 501 (S): C 176.280 176.280 175.152 1.128 RESID 501 (S): CA 61.372 61.372 60.022 1.350 RESID 501 (S): CB 62.704 62.704 62.874 -0.170 RESID 501 (S): H 9.124 9.124 8.787 0.337 RESID 502 (D): N 120.361 120.361 118.800 1.561 RESID 502 (D): HA 4.545 4.545 4.606 -0.061 RESID 502 (D): C 177.585 177.585 177.774 -0.189 RESID 502 (D): CA 56.055 56.055 56.089 -0.034 RESID 502 (D): CB 40.505 40.505 40.203 0.302 RESID 502 (D): H 8.519 8.519 8.301 0.218 RESID 503 (T): N 116.891 116.891 118.415 -1.524 RESID 503 (T): HA 3.865 3.865 3.847 0.018 RESID 503 (T): C 175.374 175.374 175.900 -0.526 RESID 503 (T): CA 66.725 66.725 67.075 -0.350 RESID 503 (T): CB 68.424 68.424 68.665 -0.241 RESID 503 (T): H 7.943 7.943 7.455 0.488 RESID 504 (A): N 122.073 122.073 122.199 -0.126 RESID 504 (A): HA 3.913 3.913 4.104 -0.191 RESID 504 (A): C 180.589 180.589 178.566 2.023 RESID 504 (A): CA 55.519 55.519 54.959 0.560 RESID 504 (A): CB 17.798 17.798 18.012 -0.214 RESID 504 (A): H 8.339 8.339 8.069 0.270 RESID 505 (S): N 112.529 112.529 112.728 -0.199 RESID 505 (S): HA 4.264 4.264 4.325 -0.061 RESID 505 (S): C 177.262 177.262 175.785 1.477 RESID 505 (S): CA 61.102 61.102 59.802 1.300 RESID 505 (S): CB 62.834 62.834 63.609 -0.776 RESID 505 (S): H 8.028 8.028 8.065 -0.037 RESID 506 (L): N 122.315 122.315 118.515 3.800 RESID 506 (L): HA 4.179 4.179 4.176 0.003 RESID 506 (L): C 178.247 178.247 177.640 0.607 RESID 506 (L): CA 57.170 57.170 56.650 0.520 RESID 506 (L): CB 42.410 42.410 42.564 -0.154 RESID 506 (L): H 7.914 7.914 7.225 0.689 RESID 507 (L): N 113.786 113.786 113.750 0.036 RESID 507 (L): HA 4.388 4.388 4.689 -0.301 RESID 507 (L): C 176.983 176.983 176.564 0.419 RESID 507 (L): CA 53.773 53.773 53.964 -0.191 RESID 507 (L): CB 41.377 41.377 42.612 -1.235 RESID 507 (L): H 7.535 7.535 7.915 -0.380 RESID 508 (S): N 114.943 114.943 115.552 -0.609 RESID 508 (S): HA 4.172 4.172 4.421 -0.249 RESID 508 (S): C 175.612 175.612 175.381 0.231 RESID 508 (S): CA 60.682 60.682 59.290 1.392 RESID 508 (S): CB 63.232 63.232 61.718 1.514 RESID 508 (S): H 7.294 7.294 7.662 -0.368 RESID 509 (G): N 112.678 112.678 115.013 -2.335 RESID 509 (G): C 173.877 173.877 174.295 -0.418 RESID 509 (G): CA 45.151 45.151 44.867 0.284 RESID 509 (G): H 8.852 8.852 8.183 0.669 RESID 510 (L): N 119.823 119.823 121.692 -1.869 RESID 510 (L): HA 4.765 4.765 4.401 0.364 RESID 510 (L): C 177.267 177.267 176.636 0.631 RESID 510 (L): CA 53.729 53.729 54.719 -0.990 RESID 510 (L): CB 42.739 42.739 42.466 0.273 RESID 510 (L): H 7.665 7.665 7.327 0.338 RESID 511 (V): N 125.049 125.049 120.982 4.067 RESID 511 (V): HA 3.855 3.855 4.114 -0.259 RESID 511 (V): C 174.073 174.073 174.621 -0.548 RESID 511 (V): CA 63.436 63.436 61.261 2.175 RESID 511 (V): CB 31.604 31.604 31.415 0.189 RESID 511 (V): H 8.984 8.984 8.381 0.603 RESID 512 (R): N 122.701 122.701 127.056 -4.355 RESID 512 (R): HA 4.843 4.843 4.169 0.674 RESID 512 (R): C 176.203 176.203 175.290 0.913 RESID 512 (R): CA 54.550 54.550 56.027 -1.477 RESID 512 (R): CB 32.540 32.540 29.446 3.094 RESID 512 (R): H 8.019 8.019 8.346 -0.327 RESID 513 (L): N 123.391 123.391 129.198 -5.807 RESID 513 (L): HA 4.516 4.516 4.378 0.138 RESID 513 (L): C 173.815 173.815 174.921 -1.106 RESID 513 (L): CA 53.633 53.633 54.536 -0.903 RESID 513 (L): CB 44.462 44.462 43.755 0.708 RESID 513 (L): H 8.517 8.517 8.488 0.029 RESID 514 (D): N 122.790 122.790 122.809 -0.019 RESID 514 (D): HA 4.848 4.848 4.435 0.413 RESID 514 (D): C 176.629 176.629 174.290 2.339 RESID 514 (D): CA 52.123 52.123 52.220 -0.097 RESID 514 (D): CB 41.785 41.785 43.789 -2.004 RESID 514 (D): H 8.688 8.688 7.904 0.784 RESID 515 (E): N 128.436 128.436 118.418 10.018 RESID 515 (E): HA 2.750 2.750 3.783 -1.033 RESID 515 (E): C 176.209 176.209 175.331 0.878 RESID 515 (E): CA 56.896 56.896 55.422 1.474 RESID 515 (E): CB 30.960 30.960 30.947 0.013 RESID 515 (E): H 8.598 8.598 7.918 0.680 RESID 516 (H): N 110.701 110.701 112.459 -1.758 RESID 516 (H): HA 4.081 4.081 4.789 -0.708 RESID 516 (H): C 175.565 175.565 174.234 1.331 RESID 516 (H): CA 56.858 56.858 53.802 3.056 RESID 516 (H): CB 27.897 27.897 30.409 -2.512 RESID 516 (H): H 8.553 8.553 7.821 0.732 RESID 517 (S): N 112.045 112.045 115.490 -3.445 RESID 517 (S): HA 4.308 4.308 4.588 -0.280 RESID 517 (S): C 177.157 177.157 175.651 1.506 RESID 517 (S): CA 58.186 58.186 57.091 1.095 RESID 517 (S): CB 63.986 63.986 64.172 -0.186 RESID 517 (S): H 7.512 7.512 7.685 -0.173 RESID 518 (Q): N 127.884 127.884 126.231 1.653 RESID 518 (Q): HA 4.297 4.297 4.380 -0.083 RESID 518 (Q): C 177.235 177.235 176.439 0.796 RESID 518 (Q): CA 58.422 58.422 57.818 0.604 RESID 518 (Q): CB 28.735 28.735 28.640 0.096 RESID 518 (Q): H 9.310 9.310 8.978 0.332 RESID 519 (I): N 111.667 111.667 118.328 -6.661 RESID 519 (I): HA 4.798 4.798 4.292 0.506 RESID 519 (I): C 175.253 175.253 176.957 -1.704 RESID 519 (I): CA 60.200 60.200 60.993 -0.793 RESID 519 (I): CB 38.015 38.015 39.152 -1.137 RESID 519 (I): H 7.921 7.921 7.518 0.403 RESID 520 (F): N 121.682 121.682 122.055 -0.373 RESID 520 (F): HA 4.072 4.072 4.013 0.059 RESID 520 (F): C 175.723 175.723 176.080 -0.357 RESID 520 (F): CA 61.984 61.984 60.379 1.605 RESID 520 (F): CB 39.425 39.425 38.109 1.316 RESID 520 (F): H 7.367 7.367 8.198 -0.831 RESID 521 (A): N 118.619 118.619 121.958 -3.339 RESID 521 (A): HA 3.617 3.617 3.334 0.283 RESID 521 (A): C 180.586 180.586 179.548 1.038 RESID 521 (A): CA 55.880 55.880 54.957 0.923 RESID 521 (A): CB 17.752 17.752 17.848 -0.095 RESID 521 (A): H 8.944 8.944 8.376 0.568 RESID 522 (R): N 119.417 119.417 117.845 1.572 RESID 522 (R): HA 4.070 4.070 4.113 -0.043 RESID 522 (R): C 178.525 178.525 178.202 0.323 RESID 522 (R): CA 58.514 58.514 58.160 0.354 RESID 522 (R): CB 29.929 29.929 29.850 0.079 RESID 522 (R): H 7.688 7.688 8.348 -0.660 RESID 523 (K): N 120.201 120.201 119.412 0.789 RESID 523 (K): HA 3.998 3.998 4.179 -0.181 RESID 523 (K): C 180.766 180.766 178.562 2.204 RESID 523 (K): CA 59.113 59.113 58.209 0.903 RESID 523 (K): CB 31.681 31.681 32.482 -0.801 RESID 523 (K): H 8.144 8.144 7.680 0.464 RESID 524 (V): N 122.946 122.946 120.078 2.868 RESID 524 (V): HA 3.206 3.206 3.889 -0.683 RESID 524 (V): C 177.447 177.447 176.804 0.643 RESID 524 (V): CA 67.707 67.707 64.733 2.974 RESID 524 (V): CB 31.564 31.564 31.408 0.156 RESID 524 (V): H 8.499 8.499 8.425 0.074 RESID 525 (A): N 121.366 121.366 120.042 1.324 RESID 525 (A): HA 4.059 4.059 4.128 -0.069 RESID 525 (A): C 179.495 179.495 177.547 1.948 RESID 525 (A): CA 54.805 54.805 54.413 0.392 RESID 525 (A): CB 17.868 17.868 18.263 -0.395 RESID 525 (A): H 7.531 7.531 8.074 -0.543 RESID 526 (N): N 112.552 112.552 114.350 -1.798 RESID 526 (N): HA 4.485 4.485 4.688 -0.203 RESID 526 (N): C 176.029 176.029 177.061 -1.032 RESID 526 (N): CA 54.791 54.791 55.354 -0.563 RESID 526 (N): CB 39.349 39.349 38.800 0.549 RESID 526 (N): H 7.811 7.811 7.481 0.330 RESID 527 (T): N 116.217 116.217 115.593 0.624 RESID 527 (T): HA 3.811 3.811 4.072 -0.261 RESID 527 (T): C 174.620 174.620 175.564 -0.944 RESID 527 (T): CA 65.862 65.862 64.235 1.627 RESID 527 (T): CB 69.388 69.388 69.328 0.060 RESID 527 (T): H 7.710 7.710 7.463 0.247 RESID 528 (F): N 119.741 119.741 121.839 -2.098 RESID 528 (F): HA 4.222 4.222 4.147 0.075 RESID 528 (F): C 174.476 174.476 174.927 -0.451 RESID 528 (F): CA 56.401 56.401 57.428 -1.027 RESID 528 (F): CB 37.728 37.728 36.763 0.965 RESID 528 (F): H 7.733 7.733 8.032 -0.299 RESID 529 (K): N 119.379 119.379 120.882 -1.503 RESID 529 (K): HA 4.604 4.604 4.288 0.316 RESID 529 (K): C 176.161 176.161 176.265 -0.104 RESID 529 (K): CA 54.778 54.778 57.015 -2.237 RESID 529 (K): CB 32.836 32.836 32.315 0.521 RESID 529 (K): H 7.092 7.092 7.319 -0.227 RESID 530 (P): HA 4.332 4.332 4.379 -0.047 RESID 530 (P): C 178.716 178.716 177.713 1.003 RESID 530 (P): CA 66.015 66.015 65.566 0.449 RESID 530 (P): CB 32.163 32.163 31.911 0.252 RESID 531 (H): N 114.389 114.389 116.414 -2.025 RESID 531 (H): HA 4.511 4.511 4.467 0.044 RESID 531 (H): C 177.418 177.418 177.655 -0.237 RESID 531 (H): CA 58.915 58.915 56.752 2.163 RESID 531 (H): CB 28.954 28.954 28.283 0.671 RESID 531 (H): H 8.886 8.886 8.301 0.585 RESID 532 (R): N 120.008 120.008 120.183 -0.175 RESID 532 (R): HA 4.275 4.275 4.380 -0.105 RESID 532 (R): C 178.359 178.359 178.172 0.187 RESID 532 (R): CA 57.885 57.885 57.937 -0.052 RESID 532 (R): CB 30.175 30.175 29.763 0.412 RESID 532 (R): H 7.484 7.484 8.578 -1.094 RESID 533 (L): N 119.739 119.739 121.719 -1.980 RESID 533 (L): HA 4.155 4.155 4.144 0.011 RESID 533 (L): C 179.339 179.339 179.065 0.274 RESID 533 (L): CA 57.764 57.764 58.375 -0.611 RESID 533 (L): CB 40.910 40.910 41.070 -0.160 RESID 533 (L): H 7.914 7.914 8.066 -0.152 RESID 534 (Q): N 118.297 118.297 117.782 0.515 RESID 534 (Q): HA 4.063 4.063 3.988 0.075 RESID 534 (Q): C 178.342 178.342 178.395 -0.053 RESID 534 (Q): CA 58.353 58.353 59.286 -0.933 RESID 534 (Q): CB 28.372 28.372 28.277 0.095 RESID 534 (Q): H 8.500 8.500 8.016 0.484 RESID 535 (A): N 122.656 122.656 118.858 3.798 RESID 535 (A): HA 4.228 4.228 4.214 0.014 RESID 535 (A): C 180.402 180.402 178.167 2.235 RESID 535 (A): CA 54.676 54.676 53.649 1.027 RESID 535 (A): CB 18.251 18.251 18.587 -0.336 RESID 535 (A): H 7.927 7.927 7.772 0.155 RESID 536 (R): N 118.026 118.026 118.212 -0.186 RESID 536 (R): HA 4.222 4.222 4.352 -0.130 RESID 536 (R): C 178.212 178.212 177.862 0.350 RESID 536 (R): CA 57.615 57.615 57.714 -0.099 RESID 536 (R): CB 28.892 28.892 31.213 -2.321 RESID 536 (R): H 7.999 7.999 7.795 0.204 RESID 537 (K): N 121.601 121.601 118.663 2.938 RESID 537 (K): HA 3.203 3.203 4.582 -1.379 RESID 537 (K): C 177.673 177.673 177.541 0.132 RESID 537 (K): CA 58.975 58.975 57.706 1.269 RESID 537 (K): CB 32.123 32.123 32.715 -0.592 RESID 537 (K): H 8.030 8.030 8.246 -0.216 RESID 538 (A): N 121.203 121.203 123.126 -1.923 RESID 538 (A): HA 4.118 4.118 4.098 0.020 RESID 538 (A): C 180.306 180.306 179.587 0.719 RESID 538 (A): CA 54.621 54.621 55.218 -0.597 RESID 538 (A): CB 18.087 18.087 18.037 0.050 RESID 538 (A): H 8.129 8.129 8.680 -0.551 RESID 539 (M): N 117.981 117.981 115.561 2.420 RESID 539 (M): HA 4.247 4.247 4.284 -0.037 RESID 539 (M): C 177.675 177.675 177.974 -0.299 RESID 539 (M): CA 57.837 57.837 58.009 -0.172 RESID 539 (M): CB 32.607 32.607 32.785 -0.178 RESID 539 (M): H 7.821 7.821 7.775 0.046 RESID 540 (W): N 122.038 122.038 121.517 0.521 RESID 540 (W): HA 4.392 4.392 4.396 -0.004 RESID 540 (W): C 177.624 177.624 178.063 -0.439 RESID 540 (W): CA 60.142 60.142 61.649 -1.507 RESID 540 (W): CB 28.595 28.595 29.815 -1.220 RESID 540 (W): H 7.884 7.884 8.223 -0.339 RESID 541 (R): N 119.798 119.798 118.605 1.193 RESID 541 (R): HA 3.493 3.493 3.787 -0.294 RESID 541 (R): C 177.930 177.930 178.158 -0.228 RESID 541 (R): CA 58.114 58.114 59.707 -1.593 RESID 541 (R): CB 30.185 30.185 29.902 0.283 RESID 541 (R): H 8.418 8.418 8.707 -0.289 RESID 542 (K): N 119.514 119.514 118.719 0.795 RESID 542 (K): HA 4.062 4.062 3.906 0.156 RESID 542 (K): C 178.340 178.340 179.534 -1.194 RESID 542 (K): CA 58.531 58.531 59.253 -0.722 RESID 542 (K): CB 32.362 32.362 31.555 0.807 RESID 542 (K): H 7.761 7.761 7.698 0.063 RESID 543 (E): N 119.434 119.434 118.814 0.620 RESID 543 (E): HA 4.037 4.037 3.984 0.053 RESID 543 (E): C 178.129 178.129 178.053 0.076 RESID 543 (E): CA 58.090 58.090 58.611 -0.521 RESID 543 (E): CB 29.169 29.169 28.367 0.802 RESID 543 (E): H 7.951 7.951 7.913 0.038 RESID 544 (Q): N 118.371 118.371 116.580 1.791 RESID 544 (Q): HA 3.836 3.836 4.111 -0.275 RESID 544 (Q): C 177.303 177.303 175.890 1.413 RESID 544 (Q): CA 57.026 57.026 56.222 0.804 RESID 544 (Q): CB 28.677 28.677 28.421 0.256 RESID 544 (Q): H 8.034 8.034 7.391 0.643 N HA C CA CB H RESID 388 (S): -0.596 -0.163 0.498 -0.566 0.290 -0.290 RESID 389 (S): 1.128 -0.077 1.474 0.436 0.070 0.805 RESID 390 (S): 1.394 0.269 0.551 -0.269 0.799 0.246 RESID 391 (E): 3.154 0.035 0.467 0.541 -0.343 0.229 RESID 392 (Q): 2.358 -0.147 -0.291 0.103 -0.126 -0.155 RESID 393 (K): -0.834 -0.484 -2.054 -0.381 0.585 -0.389 RESID 394 (F): -3.752 -0.055 0.759 -0.870 0.017 -0.833 RESID 395 (Y): 5.220 -0.055 0.194 1.795 -0.019 1.237 RESID 396 (N): 1.261 -0.104 2.325 1.813 -2.943 -0.036 RESID 397 (F): -3.228 0.966 -1.034 -0.582 0.836 -0.299 RESID 398 (V): -4.903 0.483 -2.233 -1.220 1.655 -0.466 RESID 399 (I): -4.491 0.310 -1.283 -0.575 1.961 0.536 RESID 400 (L): -0.114 0.849 1.217 0.269 1.257 0.871 RESID 401 (H): -7.444 0.981 0.705 -0.878 2.344 -0.285 RESID 402 (A): 0.575 0.189 3.779 -1.181 -0.262 0.460 RESID 403 (R): 15.332 -0.200 2.643 3.264 -0.003 1.470 RESID 404 (A): -1.342 -0.319 1.270 1.956 0.655 0.834 RESID 405 (D): -6.236 0.232 0.992 -0.354 1.444 -0.597 RESID 406 (E): 0.944 -0.927 -0.953 0.132 -0.106 -0.552 RESID 407 (H): -2.097 0.008 0.161 0.431 -0.013 -0.082 RESID 408 (I): 0.110 0.044 -0.316 0.874 0.859 -0.110 RESID 409 (A): -1.813 -0.287 -0.959 0.762 -0.062 0.017 RESID 410 (L): -2.911 -0.080 -0.362 -0.343 0.273 -0.384 RESID 411 (R): 2.020 -0.191 1.470 0.938 -0.888 -0.329 RESID 412 (V): -0.689 -0.606 -1.152 1.153 -0.205 0.424 RESID 413 (R): 1.799 -0.306 -1.832 1.140 0.242 -0.016 RESID 414 (E): -3.289 -0.106 0.320 0.331 -0.115 0.201 RESID 415 (K): 2.817 0.162 -1.265 0.294 0.836 0.765 RESID 416 (L): -0.908 -0.023 0.582 0.181 -0.125 -0.187 RESID 417 (E): -0.188 0.145 2.879 0.005 -0.442 -0.082 RESID 418 (A): 3.547 0.132 0.152 0.206 -0.654 0.277 RESID 419 (L): 1.829 0.363 -1.394 -1.766 -0.504 -0.053 RESID 420 (G): 1.971 ----- -0.139 0.091 ----- -0.261 RESID 421 (V): -1.491 0.458 ----- -2.567 -1.669 -0.080 RESID 422 (P): ----- -0.121 -0.715 0.050 0.056 ----- RESID 423 (D): -6.087 -0.076 -2.483 -0.891 -2.006 0.357 RESID 424 (G): -3.000 ----- 1.090 -1.687 ----- 0.105 RESID 425 (A): -1.841 0.302 1.825 -0.906 2.955 0.438 RESID 426 (T): -1.732 0.431 0.021 -0.680 -1.006 0.362 RESID 427 (F): -2.410 -0.350 -2.698 2.226 -0.646 0.461 RESID 428 (C): 8.748 -1.552 -0.295 0.551 -4.054 0.001 RESID 429 (E): 7.009 -0.107 -2.039 -0.873 -0.595 -0.233 RESID 430 (D): 1.424 -0.050 0.529 -0.110 0.160 -0.665 RESID 431 (F): 0.937 -0.158 -0.232 1.462 0.245 -0.002 RESID 432 (Q): 1.906 0.129 -0.146 -0.464 -0.474 -0.364 RESID 433 (V): 5.460 -0.399 -0.697 2.869 -0.804 0.661 RESID 434 (H): 3.598 0.463 -0.564 -2.421 -0.218 0.102 RESID 435 (G): 2.769 ----- 0.793 -0.278 ----- 0.696 RESID 436 (R): 1.333 -0.269 1.072 1.171 -0.101 -0.068 RESID 437 (G): 2.662 ----- -0.432 0.413 ----- 0.529 RESID 438 (E): 0.690 -0.023 0.155 -0.300 0.606 -0.048 RESID 439 (L): 2.687 -0.314 -0.003 1.329 -1.323 0.819 RESID 440 (S): -0.081 0.052 0.488 -0.636 1.082 0.239 RESID 441 (C): ----- -0.902 ----- -2.628 ----- ----- RESID 442 (L): ----- -0.047 0.460 0.497 0.211 ----- RESID 443 (Q): 1.683 -0.394 -0.088 1.381 1.312 0.308 RESID 444 (D): -3.136 -0.013 1.356 0.867 0.303 -0.249 RESID 445 (A): -0.071 -0.554 -0.721 0.734 -1.638 -0.298 RESID 446 (I): 0.064 -0.219 1.494 0.050 -0.558 0.769 RESID 447 (D): 2.063 -0.336 0.121 1.523 -0.519 1.108 RESID 448 (H): -6.396 0.277 -4.654 -1.948 -1.032 -0.685 RESID 449 (S): -0.803 0.736 -0.654 -0.813 1.551 -0.438 RESID 450 (A): -2.481 0.100 -0.469 0.559 -0.506 -0.672 RESID 451 (F): -3.480 0.482 -0.558 0.691 2.487 -0.780 RESID 452 (I): 0.057 0.446 -1.223 -0.975 1.711 0.513 RESID 453 (I): -0.283 0.359 -0.104 -1.094 -1.103 1.438 RESID 454 (L): -2.207 -0.032 -1.874 -0.715 0.198 -0.680 RESID 455 (L): -1.854 0.075 -2.382 0.924 0.488 -0.677 RESID 456 (L): 1.839 -0.478 -1.209 1.167 1.371 0.224 RESID 457 (T): 1.248 -0.139 0.185 -0.074 0.543 -1.033 RESID 458 (S): -3.114 0.138 -0.456 0.036 0.073 0.370 RESID 459 (N): -1.980 -0.051 -0.004 -0.614 -0.029 0.600 RESID 460 (F): 4.030 -0.193 0.391 0.985 0.285 -0.219 RESID 461 (D): ----- 0.061 0.193 0.178 -1.908 ----- RESID 462 (C): 6.465 -0.617 -1.105 2.520 -1.554 -0.078 RESID 463 (R): -1.089 -0.184 1.318 1.008 0.291 -0.092 RESID 464 (L): 1.578 -0.271 1.032 -0.054 0.347 0.408 RESID 465 (S): -2.067 0.034 -0.104 0.565 0.211 0.039 RESID 466 (L): -0.005 -0.106 0.768 0.652 0.706 0.185 RESID 467 (H): -0.424 -0.241 0.263 0.997 -1.863 -0.672 RESID 468 (Q): -0.042 0.054 2.003 1.342 -0.554 0.418 RESID 469 (V): 1.057 -0.359 0.571 2.908 -0.915 0.466 RESID 470 (N): -0.454 0.030 0.712 -0.120 -0.375 0.752 RESID 471 (Q): -0.549 -0.020 0.489 -0.069 0.397 0.093 RESID 472 (A): 0.219 0.425 0.260 -0.415 0.422 0.265 RESID 473 (M): -1.663 0.209 -1.729 -1.137 0.368 0.085 RESID 474 (M): 0.008 0.217 -0.631 -1.191 0.808 -0.127 RESID 475 (S): -1.431 0.027 -0.770 -0.027 -0.049 -0.411 RESID 476 (N): 0.472 -0.123 1.272 0.124 0.004 -0.395 RESID 477 (L): -0.851 -0.330 0.344 0.976 -0.699 0.042 RESID 478 (T): -3.564 0.155 -0.624 -1.629 0.996 -0.102 RESID 479 (R): 1.507 -0.145 -0.917 -1.553 0.028 -0.307 RESID 480 (Q): 3.058 -0.089 -0.382 0.193 -1.105 0.110 RESID 481 (G): -3.039 ----- -0.857 -1.099 ----- 0.620 RESID 482 (S): 0.413 0.010 ----- 2.115 -0.618 0.024 RESID 483 (P): ----- -0.086 0.743 1.151 -0.047 ----- RESID 484 (D): -2.959 -0.123 0.860 0.133 -0.106 -0.193 RESID 485 (C): 0.163 -0.176 -0.491 2.005 1.021 0.233 RESID 486 (V): 0.191 0.248 0.120 0.897 -2.450 0.151 RESID 487 (I): 1.853 0.335 ----- -0.629 1.018 0.361 RESID 488 (P): ----- -0.225 -2.257 0.640 2.450 ----- RESID 489 (F): 2.347 0.646 -1.074 -2.277 2.575 1.344 RESID 490 (L): 7.621 0.380 -0.648 -0.360 -1.346 1.225 RESID 491 (P): ----- 0.854 0.472 0.031 -0.404 ----- RESID 492 (L): 0.837 -1.242 -0.364 0.693 0.307 -0.502 RESID 493 (E): -1.171 -0.187 1.166 1.826 -0.453 1.614 RESID 494 (S): 3.697 -0.114 -0.356 -0.728 -1.609 0.714 RESID 495 (S): 1.818 -0.042 ----- 0.416 -0.480 0.521 RESID 496 (P): ----- -0.442 -0.151 0.153 -0.400 ----- RESID 497 (A): -2.716 0.102 -0.039 -0.867 0.345 -0.257 RESID 498 (Q): -0.304 0.066 -0.271 -0.415 0.699 -0.115 RESID 499 (L): -1.001 0.036 0.052 -0.194 -0.978 -0.399 RESID 500 (S): 2.650 0.015 0.931 -0.313 0.272 0.015 RESID 501 (S): 4.131 -0.072 1.128 1.350 -0.170 0.337 RESID 502 (D): 1.561 -0.061 -0.189 -0.034 0.302 0.218 RESID 503 (T): -1.524 0.018 -0.526 -0.350 -0.241 0.488 RESID 504 (A): -0.126 -0.191 2.023 0.560 -0.214 0.270 RESID 505 (S): -0.199 -0.061 1.477 1.300 -0.776 -0.037 RESID 506 (L): 3.800 0.003 0.607 0.520 -0.154 0.689 RESID 507 (L): 0.036 -0.301 0.419 -0.191 -1.235 -0.380 RESID 508 (S): -0.609 -0.249 0.231 1.392 1.514 -0.368 RESID 509 (G): -2.335 ----- -0.418 0.284 ----- 0.669 RESID 510 (L): -1.869 0.364 0.631 -0.990 0.273 0.338 RESID 511 (V): 4.067 -0.259 -0.548 2.175 0.189 0.603 RESID 512 (R): -4.355 0.674 0.913 -1.477 3.094 -0.327 RESID 513 (L): -5.807 0.138 -1.106 -0.903 0.708 0.029 RESID 514 (D): -0.019 0.413 2.339 -0.097 -2.004 0.784 RESID 515 (E): 10.018 -1.033 0.878 1.474 0.013 0.680 RESID 516 (H): -1.758 -0.708 1.331 3.056 -2.512 0.732 RESID 517 (S): -3.445 -0.280 1.506 1.095 -0.186 -0.173 RESID 518 (Q): 1.653 -0.083 0.796 0.604 0.096 0.332 RESID 519 (I): -6.661 0.506 -1.704 -0.793 -1.137 0.403 RESID 520 (F): -0.373 0.059 -0.357 1.605 1.316 -0.831 RESID 521 (A): -3.339 0.283 1.038 0.923 -0.095 0.568 RESID 522 (R): 1.572 -0.043 0.323 0.354 0.079 -0.660 RESID 523 (K): 0.789 -0.181 2.204 0.903 -0.801 0.464 RESID 524 (V): 2.868 -0.683 0.643 2.974 0.156 0.074 RESID 525 (A): 1.324 -0.069 1.948 0.392 -0.395 -0.543 RESID 526 (N): -1.798 -0.203 -1.032 -0.563 0.549 0.330 RESID 527 (T): 0.624 -0.261 -0.944 1.627 0.060 0.247 RESID 528 (F): -2.098 0.075 -0.451 -1.027 0.965 -0.299 RESID 529 (K): -1.503 0.316 -0.104 -2.237 0.521 -0.227 RESID 530 (P): ----- -0.047 1.003 0.449 0.252 ----- RESID 531 (H): -2.025 0.044 -0.237 2.163 0.671 0.585 RESID 532 (R): -0.175 -0.105 0.187 -0.052 0.412 -1.094 RESID 533 (L): -1.980 0.011 0.274 -0.611 -0.160 -0.152 RESID 534 (Q): 0.515 0.075 -0.053 -0.933 0.095 0.484 RESID 535 (A): 3.798 0.014 2.235 1.027 -0.336 0.155 RESID 536 (R): -0.186 -0.130 0.350 -0.099 -2.321 0.204 RESID 537 (K): 2.938 -1.379 0.132 1.269 -0.592 -0.216 RESID 538 (A): -1.923 0.020 0.719 -0.597 0.050 -0.551 RESID 539 (M): 2.420 -0.037 -0.299 -0.172 -0.178 0.046 RESID 540 (W): 0.521 -0.004 -0.439 -1.507 -1.220 -0.339 RESID 541 (R): 1.193 -0.294 -0.228 -1.593 0.283 -0.289 RESID 542 (K): 0.795 0.156 -1.194 -0.722 0.807 0.063 RESID 543 (E): 0.620 0.053 0.076 -0.521 0.802 0.038 RESID 544 (Q): 1.791 -0.275 1.413 0.804 0.256 0.643 DATA CS_STAT_INFO N RMS: 3.130 ppm Count: 149 Average Difference: -0.178 +/- 3.135 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 164 Average Difference: 0.035 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 153 Average Difference: -0.064 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 158 Average Difference: -0.174 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 151 Average Difference: 0.007 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 149 Average Difference: -0.112 +/- 0.517 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 121.933 2.213 RESID 387 (E): HA 4.439 4.439 4.438 0.001 RESID 387 (E): C 176.100 176.100 175.924 0.176 RESID 387 (E): CA 56.420 56.420 56.618 -0.198 RESID 387 (E): CB 30.366 30.366 30.184 0.182 RESID 387 (E): H 8.902 8.902 8.474 0.428 RESID 388 (S): N 117.607 117.607 114.405 3.202 RESID 388 (S): HA 4.503 4.503 4.503 -0.000 RESID 388 (S): C 174.684 174.684 173.719 0.965 RESID 388 (S): CA 58.374 58.374 58.165 0.209 RESID 388 (S): CB 63.849 63.849 63.183 0.666 RESID 388 (S): H 8.613 8.613 8.283 0.330 RESID 389 (S): N 117.752 117.752 116.778 0.974 RESID 389 (S): HA 4.511 4.511 4.374 0.137 RESID 389 (S): C 174.805 174.805 173.294 1.511 RESID 389 (S): CA 58.504 58.504 58.111 0.393 RESID 389 (S): CB 63.758 63.758 63.026 0.732 RESID 389 (S): H 8.508 8.508 8.014 0.494 RESID 390 (S): N 117.479 117.479 116.404 1.075 RESID 390 (S): HA 4.469 4.469 4.356 0.113 RESID 390 (S): C 174.484 174.484 174.980 -0.496 RESID 390 (S): CA 58.619 58.619 58.934 -0.315 RESID 390 (S): CB 63.764 63.764 63.523 0.241 RESID 390 (S): H 8.398 8.398 8.034 0.364 RESID 391 (E): N 122.274 122.274 127.428 -5.154 RESID 391 (E): HA 4.309 4.309 4.365 -0.056 RESID 391 (E): C 176.260 176.260 176.116 0.144 RESID 391 (E): CA 56.530 56.530 55.714 0.816 RESID 391 (E): CB 30.322 30.322 30.493 -0.171 RESID 391 (E): H 8.305 8.305 8.393 -0.088 RESID 392 (Q): N 121.310 121.310 119.495 1.815 RESID 392 (Q): HA 4.315 4.315 4.478 -0.163 RESID 392 (Q): C 175.092 175.092 174.918 0.174 RESID 392 (Q): CA 55.606 55.606 55.347 0.259 RESID 392 (Q): CB 29.730 29.730 30.405 -0.675 RESID 392 (Q): H 8.355 8.355 8.455 -0.100 RESID 393 (K): N 123.136 123.136 122.619 0.517 RESID 393 (K): HA 4.156 4.156 4.071 0.085 RESID 393 (K): C 173.491 173.491 174.773 -1.282 RESID 393 (K): CA 55.798 55.798 54.811 0.987 RESID 393 (K): CB 33.717 33.717 33.193 0.524 RESID 393 (K): H 8.124 8.124 8.102 0.022 RESID 394 (F): N 121.590 121.590 119.290 2.300 RESID 394 (F): HA 4.305 4.305 3.282 1.023 RESID 394 (F): C 174.274 174.274 173.006 1.268 RESID 394 (F): CA 56.506 56.506 55.575 0.930 RESID 394 (F): CB 41.095 41.095 38.618 2.477 RESID 394 (F): H 7.698 7.698 7.183 0.515 RESID 395 (Y): N 125.520 125.520 121.286 4.234 RESID 395 (Y): HA 4.599 4.599 4.562 0.037 RESID 395 (Y): C 175.771 175.771 175.293 0.478 RESID 395 (Y): CA 56.834 56.834 56.138 0.696 RESID 395 (Y): CB 39.240 39.240 42.319 -3.079 RESID 395 (Y): H 8.392 8.392 8.183 0.209 RESID 396 (N): N 119.959 119.959 117.621 2.338 RESID 396 (N): HA 4.844 4.844 4.988 -0.144 RESID 396 (N): C 175.695 175.695 173.463 2.232 RESID 396 (N): CA 55.267 55.267 53.749 1.518 RESID 396 (N): CB 38.726 38.726 40.657 -1.931 RESID 396 (N): H 8.698 8.698 8.715 -0.017 RESID 397 (F): N 108.003 108.003 111.073 -3.070 RESID 397 (F): HA 5.835 5.835 5.025 0.810 RESID 397 (F): C 171.769 171.769 172.708 -0.939 RESID 397 (F): CA 55.640 55.640 56.301 -0.661 RESID 397 (F): CB 41.175 41.175 40.370 0.805 RESID 397 (F): H 6.945 6.945 7.287 -0.342 RESID 398 (V): N 116.859 116.859 121.660 -4.801 RESID 398 (V): HA 4.632 4.632 4.318 0.314 RESID 398 (V): C 173.392 173.392 175.666 -2.274 RESID 398 (V): CA 58.524 58.524 59.707 -1.183 RESID 398 (V): CB 34.191 34.191 33.317 0.874 RESID 398 (V): H 8.248 8.248 8.749 -0.501 RESID 399 (I): N 126.593 126.593 130.335 -3.742 RESID 399 (I): HA 4.669 4.669 4.588 0.081 RESID 399 (I): C 174.745 174.745 175.337 -0.592 RESID 399 (I): CA 60.413 60.413 61.145 -0.733 RESID 399 (I): CB 39.068 39.068 38.351 0.717 RESID 399 (I): H 8.813 8.813 8.406 0.407 RESID 400 (L): N 131.458 131.458 129.209 2.249 RESID 400 (L): HA 5.461 5.461 4.626 0.835 RESID 400 (L): C 175.546 175.546 175.037 0.509 RESID 400 (L): CA 54.141 54.141 53.407 0.734 RESID 400 (L): CB 42.434 42.434 40.619 1.815 RESID 400 (L): H 9.646 9.646 8.755 0.891 RESID 401 (H): N 115.280 115.280 119.283 -4.003 RESID 401 (H): HA 5.315 5.315 4.078 1.237 RESID 401 (H): C 173.824 173.824 173.010 0.814 RESID 401 (H): CA 53.036 53.036 53.627 -0.591 RESID 401 (H): CB 34.520 34.520 31.982 2.538 RESID 401 (H): H 7.941 7.941 7.314 0.627 RESID 402 (A): N 124.127 124.127 121.098 3.029 RESID 402 (A): HA 4.716 4.716 4.586 0.130 RESID 402 (A): C 181.612 181.612 176.963 4.649 RESID 402 (A): CA 51.171 51.171 50.938 0.233 RESID 402 (A): CB 19.500 19.500 20.794 -1.294 RESID 402 (A): H 9.537 9.537 8.672 0.865 RESID 403 (R): N 131.985 131.985 118.909 13.076 RESID 403 (R): HA 4.060 4.060 4.212 -0.152 RESID 403 (R): C 178.742 178.742 176.607 2.135 RESID 403 (R): CA 60.863 60.863 57.719 3.144 RESID 403 (R): CB 29.463 29.463 30.325 -0.862 RESID 403 (R): H 10.351 10.351 8.798 1.553 RESID 404 (A): N 119.191 119.191 120.077 -0.886 RESID 404 (A): HA 4.234 4.234 4.363 -0.129 RESID 404 (A): C 177.719 177.719 176.346 1.373 RESID 404 (A): CA 54.034 54.034 52.124 1.910 RESID 404 (A): CB 18.781 18.781 18.573 0.208 RESID 404 (A): H 8.993 8.993 7.981 1.012 RESID 405 (D): N 113.590 113.590 118.038 -4.448 RESID 405 (D): HA 4.993 4.993 4.595 0.398 RESID 405 (D): C 176.722 176.722 175.758 0.964 RESID 405 (D): CA 53.385 53.385 53.755 -0.370 RESID 405 (D): CB 42.861 42.861 41.360 1.501 RESID 405 (D): H 7.682 7.682 8.411 -0.729 RESID 406 (E): N 122.708 122.708 121.454 1.254 RESID 406 (E): HA 3.070 3.070 3.676 -0.606 RESID 406 (E): C 176.516 176.516 177.301 -0.785 RESID 406 (E): CA 60.631 60.631 60.262 0.369 RESID 406 (E): CB 29.773 29.773 29.664 0.109 RESID 406 (E): H 7.718 7.718 8.009 -0.291 RESID 407 (H): N 114.383 114.383 118.117 -3.734 RESID 407 (H): HA 4.240 4.240 4.176 0.064 RESID 407 (H): C 177.423 177.423 177.407 0.016 RESID 407 (H): CA 59.169 59.169 58.622 0.547 RESID 407 (H): CB 27.784 27.784 28.215 -0.431 RESID 407 (H): H 8.968 8.968 8.055 0.913 RESID 408 (I): N 120.740 120.740 119.871 0.869 RESID 408 (I): HA 3.497 3.497 3.634 -0.137 RESID 408 (I): C 176.712 176.712 177.740 -1.028 RESID 408 (I): CA 64.645 64.645 64.419 0.226 RESID 408 (I): CB 38.068 38.068 37.219 0.849 RESID 408 (I): H 6.892 6.892 7.595 -0.703 RESID 409 (A): N 120.791 120.791 121.490 -0.699 RESID 409 (A): HA 3.476 3.476 3.719 -0.243 RESID 409 (A): C 178.342 178.342 179.458 -1.116 RESID 409 (A): CA 55.587 55.587 54.842 0.745 RESID 409 (A): CB 17.885 17.885 17.873 0.011 RESID 409 (A): H 7.699 7.699 7.491 0.208 RESID 410 (L): N 115.828 115.828 116.972 -1.144 RESID 410 (L): HA 3.834 3.834 3.902 -0.068 RESID 410 (L): C 178.629 178.629 179.141 -0.512 RESID 410 (L): CA 57.982 57.982 57.272 0.710 RESID 410 (L): CB 41.298 41.298 41.243 0.055 RESID 410 (L): H 7.881 7.881 8.308 -0.427 RESID 411 (R): N 121.230 121.230 118.138 3.092 RESID 411 (R): HA 3.942 3.942 4.193 -0.251 RESID 411 (R): C 179.847 179.847 178.315 1.532 RESID 411 (R): CA 59.838 59.838 58.484 1.353 RESID 411 (R): CB 28.825 28.825 30.356 -1.531 RESID 411 (R): H 7.399 7.399 7.824 -0.425 RESID 412 (V): N 120.426 120.426 121.189 -0.763 RESID 412 (V): HA 3.306 3.306 4.091 -0.785 RESID 412 (V): C 176.961 176.961 177.388 -0.427 RESID 412 (V): CA 67.037 67.037 64.819 2.218 RESID 412 (V): CB 31.334 31.334 32.267 -0.932 RESID 412 (V): H 8.680 8.680 8.123 0.557 RESID 413 (R): N 120.592 120.592 119.581 1.011 RESID 413 (R): HA 3.837 3.837 4.143 -0.306 RESID 413 (R): C 177.859 177.859 179.484 -1.625 RESID 413 (R): CA 60.723 60.723 59.514 1.209 RESID 413 (R): CB 29.767 29.767 29.603 0.164 RESID 413 (R): H 8.419 8.419 8.337 0.082 RESID 414 (E): N 116.197 116.197 117.983 -1.786 RESID 414 (E): HA 4.001 4.001 4.207 -0.206 RESID 414 (E): C 178.769 178.769 178.259 0.510 RESID 414 (E): CA 59.263 59.263 58.204 1.059 RESID 414 (E): CB 29.323 29.323 29.039 0.284 RESID 414 (E): H 7.851 7.851 7.771 0.080 RESID 415 (K): N 122.677 122.677 120.192 2.485 RESID 415 (K): HA 4.190 4.190 4.061 0.129 RESID 415 (K): C 178.257 178.257 179.638 -1.381 RESID 415 (K): CA 59.027 59.027 58.679 0.348 RESID 415 (K): CB 32.981 32.981 32.132 0.849 RESID 415 (K): H 8.252 8.252 7.471 0.781 RESID 416 (L): N 118.059 118.059 119.209 -1.150 RESID 416 (L): HA 3.821 3.821 3.907 -0.086 RESID 416 (L): C 179.178 179.178 178.546 0.632 RESID 416 (L): CA 58.437 58.437 58.516 -0.079 RESID 416 (L): CB 41.014 41.014 40.944 0.070 RESID 416 (L): H 8.532 8.532 8.718 -0.186 RESID 417 (E): N 118.026 118.026 117.800 0.226 RESID 417 (E): HA 4.326 4.326 4.188 0.138 RESID 417 (E): C 181.541 181.541 178.545 2.996 RESID 417 (E): CA 59.090 59.090 59.119 -0.029 RESID 417 (E): CB 28.687 28.687 29.085 -0.398 RESID 417 (E): H 8.027 8.027 8.079 -0.052 RESID 418 (A): N 124.542 124.542 121.132 3.410 RESID 418 (A): HA 4.220 4.220 4.126 0.094 RESID 418 (A): C 179.875 179.875 179.698 0.177 RESID 418 (A): CA 54.715 54.715 54.456 0.259 RESID 418 (A): CB 17.771 17.771 18.492 -0.721 RESID 418 (A): H 8.332 8.332 8.013 0.319 RESID 419 (L): N 118.734 118.734 117.107 1.627 RESID 419 (L): HA 4.334 4.334 3.976 0.358 RESID 419 (L): C 176.606 176.606 178.024 -1.418 RESID 419 (L): CA 55.011 55.011 56.834 -1.823 RESID 419 (L): CB 41.788 41.788 42.260 -0.472 RESID 419 (L): H 7.810 7.810 7.861 -0.051 RESID 420 (G): N 105.310 105.310 103.311 1.999 RESID 420 (G): C 173.651 173.651 173.789 -0.138 RESID 420 (G): CA 45.299 45.299 45.279 0.020 RESID 420 (G): H 7.686 7.686 7.963 -0.277 RESID 421 (V): N 123.290 123.290 124.352 -1.062 RESID 421 (V): HA 4.430 4.430 3.968 0.462 RESID 421 (V): CA 59.185 59.185 60.877 -1.692 RESID 421 (V): CB 30.438 30.438 31.565 -1.127 RESID 421 (V): H 8.047 8.047 8.031 0.016 RESID 422 (P): HA 4.546 4.546 4.652 -0.106 RESID 422 (P): C 176.327 176.327 177.301 -0.974 RESID 422 (P): CA 62.616 62.616 62.477 0.139 RESID 422 (P): CB 33.257 33.257 33.196 0.061 RESID 423 (D): N 112.147 112.147 117.983 -5.836 RESID 423 (D): HA 4.371 4.371 4.408 -0.037 RESID 423 (D): C 175.129 175.129 177.380 -2.251 RESID 423 (D): CA 55.186 55.186 56.222 -1.036 RESID 423 (D): CB 38.969 38.969 40.664 -1.695 RESID 423 (D): H 8.587 8.587 8.565 0.022 RESID 424 (G): N 106.024 106.024 109.311 -3.287 RESID 424 (G): C 173.482 173.482 172.143 1.339 RESID 424 (G): CA 42.862 42.862 44.637 -1.775 RESID 424 (G): H 8.351 8.351 8.163 0.188 RESID 425 (A): N 118.974 118.974 120.318 -1.344 RESID 425 (A): HA 4.432 4.432 3.917 0.515 RESID 425 (A): C 176.170 176.170 174.406 1.764 RESID 425 (A): CA 50.699 50.699 51.425 -0.726 RESID 425 (A): CB 21.805 21.805 18.693 3.112 RESID 425 (A): H 7.132 7.132 6.773 0.359 RESID 426 (T): N 109.481 109.481 111.516 -2.035 RESID 426 (T): HA 5.010 5.010 4.658 0.352 RESID 426 (T): C 172.577 172.577 172.885 -0.308 RESID 426 (T): CA 60.184 60.184 61.990 -1.806 RESID 426 (T): CB 70.135 70.135 69.871 0.265 RESID 426 (T): H 8.235 8.235 7.914 0.321 RESID 427 (F): N 120.512 120.512 128.986 -8.474 RESID 427 (F): HA 4.470 4.470 4.812 -0.342 RESID 427 (F): C 171.194 171.194 173.733 -2.539 RESID 427 (F): CA 58.832 58.832 55.010 3.822 RESID 427 (F): CB 42.270 42.270 39.280 2.990 RESID 427 (F): H 9.062 9.062 8.245 0.817 RESID 428 (C): N 127.207 127.207 124.849 2.358 RESID 428 (C): HA 3.662 3.662 4.531 -0.869 RESID 428 (C): C 173.340 173.340 173.368 -0.028 RESID 428 (C): CA 56.585 56.585 56.559 0.026 RESID 428 (C): CB 27.599 27.599 29.949 -2.350 RESID 428 (C): H 7.581 7.581 7.838 -0.257 RESID 429 (E): N 127.820 127.820 123.443 4.377 RESID 429 (E): HA 4.118 4.118 4.357 -0.239 RESID 429 (E): C 174.812 174.812 174.302 0.510 RESID 429 (E): CA 56.700 56.700 57.032 -0.332 RESID 429 (E): CB 29.864 29.864 32.157 -2.293 RESID 429 (E): H 8.567 8.567 8.121 0.446 RESID 430 (D): N 119.497 119.497 126.103 -6.606 RESID 430 (D): HA 4.537 4.537 4.837 -0.300 RESID 430 (D): C 175.805 175.805 174.899 0.906 RESID 430 (D): CA 53.841 53.841 54.029 -0.188 RESID 430 (D): CB 41.126 41.126 41.090 0.036 RESID 430 (D): H 8.105 8.105 8.703 -0.598 RESID 431 (F): N 119.730 119.730 121.545 -1.815 RESID 431 (F): HA 4.534 4.534 4.719 -0.185 RESID 431 (F): C 174.990 174.990 175.221 -0.231 RESID 431 (F): CA 57.977 57.977 56.702 1.275 RESID 431 (F): CB 39.428 39.428 38.970 0.458 RESID 431 (F): H 7.766 7.766 8.296 -0.530 RESID 432 (Q): N 120.736 120.736 116.268 4.468 RESID 432 (Q): HA 4.277 4.277 3.945 0.332 RESID 432 (Q): C 175.457 175.457 175.140 0.317 RESID 432 (Q): CA 55.952 55.952 56.444 -0.492 RESID 432 (Q): CB 29.511 29.511 26.871 2.640 RESID 432 (Q): H 8.176 8.176 8.407 -0.231 RESID 433 (V): N 120.168 120.168 114.012 6.156 RESID 433 (V): HA 4.023 4.023 3.831 0.192 RESID 433 (V): C 175.658 175.658 176.710 -1.052 RESID 433 (V): CA 62.211 62.211 63.295 -1.084 RESID 433 (V): CB 32.768 32.768 32.369 0.399 RESID 433 (V): H 7.872 7.872 7.655 0.217 RESID 434 (H): N 122.265 122.265 117.251 5.014 RESID 434 (H): HA 4.768 4.768 4.591 0.177 RESID 434 (H): C 174.796 174.796 175.632 -0.836 RESID 434 (H): CA 55.152 55.152 56.398 -1.246 RESID 434 (H): CB 29.481 29.481 29.977 -0.496 RESID 434 (H): H 8.643 8.643 7.946 0.697 RESID 435 (G): N 110.149 110.149 108.374 1.775 RESID 435 (G): C 173.889 173.889 174.362 -0.473 RESID 435 (G): CA 45.142 45.142 45.375 -0.233 RESID 435 (G): H 8.512 8.512 7.921 0.591 RESID 436 (R): N 120.632 120.632 122.491 -1.859 RESID 436 (R): HA 4.335 4.335 4.660 -0.325 RESID 436 (R): C 177.201 177.201 176.214 0.987 RESID 436 (R): CA 56.625 56.625 54.581 2.045 RESID 436 (R): CB 30.504 30.504 29.296 1.208 RESID 436 (R): H 8.427 8.427 8.071 0.356 RESID 437 (G): N 110.952 110.952 107.933 3.019 RESID 437 (G): C 174.365 174.365 174.453 -0.088 RESID 437 (G): CA 45.410 45.410 45.057 0.353 RESID 437 (G): H 8.701 8.701 8.199 0.502 RESID 438 (E): N 120.045 120.045 119.433 0.612 RESID 438 (E): HA 4.304 4.304 4.305 -0.001 RESID 438 (E): C 176.796 176.796 176.494 0.302 RESID 438 (E): CA 57.056 57.056 57.099 -0.043 RESID 438 (E): CB 30.216 30.216 30.488 -0.272 RESID 438 (E): H 8.247 8.247 8.415 -0.168 RESID 439 (L): N 120.676 120.676 117.022 3.654 RESID 439 (L): HA 4.421 4.421 4.683 -0.262 RESID 439 (L): C 177.683 177.683 177.449 0.234 RESID 439 (L): CA 54.883 54.883 53.207 1.676 RESID 439 (L): CB 42.792 42.792 44.052 -1.260 RESID 439 (L): H 8.301 8.301 7.328 0.973 RESID 440 (S): N 116.137 116.137 115.656 0.481 RESID 440 (S): HA 4.330 4.330 4.228 0.102 RESID 440 (S): C 174.741 174.741 174.368 0.373 RESID 440 (S): CA 60.261 60.261 60.293 -0.032 RESID 440 (S): CB 64.570 64.570 63.163 1.407 RESID 440 (S): H 9.072 9.072 8.350 0.722 RESID 441 (C): HA 3.796 3.796 4.582 -0.786 RESID 441 (C): CA 55.121 55.121 57.777 -2.656 RESID 442 (L): HA 3.204 3.204 4.191 -0.987 RESID 442 (L): C 177.954 177.954 177.887 0.067 RESID 442 (L): CA 57.904 57.904 57.980 -0.076 RESID 442 (L): CB 41.028 41.028 41.687 -0.659 RESID 443 (Q): N 118.090 118.090 115.225 2.865 RESID 443 (Q): HA 3.545 3.545 3.935 -0.390 RESID 443 (Q): C 177.125 177.125 177.486 -0.361 RESID 443 (Q): CA 59.295 59.295 58.242 1.053 RESID 443 (Q): CB 28.633 28.633 27.493 1.140 RESID 443 (Q): H 8.701 8.701 8.795 -0.094 RESID 444 (D): N 117.663 117.663 121.007 -3.344 RESID 444 (D): HA 4.385 4.385 4.330 0.055 RESID 444 (D): C 178.250 178.250 177.686 0.564 RESID 444 (D): CA 57.248 57.248 57.245 0.003 RESID 444 (D): CB 41.193 41.193 40.965 0.228 RESID 444 (D): H 7.381 7.381 7.667 -0.286 RESID 445 (A): N 120.878 120.878 119.557 1.321 RESID 445 (A): HA 3.790 3.790 3.190 0.600 RESID 445 (A): C 178.530 178.530 178.751 -0.221 RESID 445 (A): CA 55.093 55.093 54.068 1.025 RESID 445 (A): CB 17.210 17.210 18.929 -1.719 RESID 445 (A): H 7.408 7.408 7.940 -0.532 RESID 446 (I): N 117.251 117.251 115.801 1.450 RESID 446 (I): HA 3.580 3.580 4.034 -0.454 RESID 446 (I): C 178.093 178.093 176.133 1.960 RESID 446 (I): CA 63.818 63.818 62.956 0.862 RESID 446 (I): CB 37.530 37.530 38.295 -0.765 RESID 446 (I): H 7.985 7.985 7.620 0.365 RESID 447 (D): N 118.338 118.338 120.192 -1.854 RESID 447 (D): HA 4.395 4.395 4.612 -0.217 RESID 447 (D): C 177.383 177.383 177.169 0.214 RESID 447 (D): CA 56.603 56.603 56.060 0.543 RESID 447 (D): CB 40.505 40.505 42.202 -1.697 RESID 447 (D): H 8.539 8.539 7.607 0.932 RESID 448 (H): N 112.392 112.392 118.934 -6.542 RESID 448 (H): HA 4.630 4.630 4.709 -0.079 RESID 448 (H): C 171.362 171.362 175.887 -4.525 RESID 448 (H): CA 55.707 55.707 57.680 -1.973 RESID 448 (H): CB 28.505 28.505 31.135 -2.630 RESID 448 (H): H 7.422 7.422 8.298 -0.876 RESID 449 (S): N 111.448 111.448 115.843 -4.395 RESID 449 (S): HA 5.221 5.221 4.735 0.486 RESID 449 (S): C 174.161 174.161 175.037 -0.876 RESID 449 (S): CA 56.680 56.680 57.715 -1.035 RESID 449 (S): CB 66.508 66.508 65.543 0.965 RESID 449 (S): H 6.954 6.954 6.735 0.219 RESID 450 (A): N 123.672 123.672 127.723 -4.051 RESID 450 (A): HA 4.237 4.237 4.180 0.057 RESID 450 (A): C 176.909 176.909 177.720 -0.811 RESID 450 (A): CA 54.355 54.355 54.220 0.135 RESID 450 (A): CB 19.101 19.101 19.090 0.011 RESID 450 (A): H 7.874 7.874 7.953 -0.079 RESID 451 (F): N 112.470 112.470 115.032 -2.562 RESID 451 (F): HA 5.155 5.155 4.877 0.278 RESID 451 (F): C 174.385 174.385 175.482 -1.097 RESID 451 (F): CA 57.285 57.285 55.306 1.979 RESID 451 (F): CB 43.405 43.405 41.100 2.305 RESID 451 (F): H 7.393 7.393 7.817 -0.424 RESID 452 (I): N 122.539 122.539 122.601 -0.062 RESID 452 (I): HA 4.682 4.682 4.262 0.420 RESID 452 (I): C 174.010 174.010 175.259 -1.249 RESID 452 (I): CA 59.149 59.149 60.726 -1.577 RESID 452 (I): CB 39.219 39.219 38.020 1.199 RESID 452 (I): H 9.134 9.134 9.234 -0.100 RESID 453 (I): N 127.025 127.025 128.246 -1.221 RESID 453 (I): HA 5.154 5.154 4.800 0.354 RESID 453 (I): C 174.996 174.996 175.162 -0.166 RESID 453 (I): CA 59.263 59.263 60.247 -0.984 RESID 453 (I): CB 39.141 39.141 39.687 -0.546 RESID 453 (I): H 9.503 9.503 8.369 1.134 RESID 454 (L): N 126.225 126.225 129.049 -2.824 RESID 454 (L): HA 4.603 4.603 4.520 0.083 RESID 454 (L): C 174.221 174.221 175.833 -1.612 RESID 454 (L): CA 53.036 53.036 54.087 -1.051 RESID 454 (L): CB 42.323 42.323 42.013 0.311 RESID 454 (L): H 8.369 8.369 8.500 -0.131 RESID 455 (L): N 125.659 125.659 127.747 -2.088 RESID 455 (L): HA 4.484 4.484 4.460 0.024 RESID 455 (L): C 173.203 173.203 175.338 -2.135 RESID 455 (L): CA 54.758 54.758 53.715 1.043 RESID 455 (L): CB 41.497 41.497 41.076 0.421 RESID 455 (L): H 7.591 7.591 8.384 -0.793 RESID 456 (L): N 126.964 126.964 125.783 1.181 RESID 456 (L): HA 4.137 4.137 4.476 -0.339 RESID 456 (L): C 174.980 174.980 176.197 -1.217 RESID 456 (L): CA 56.301 56.301 55.334 0.967 RESID 456 (L): CB 41.287 41.287 39.623 1.663 RESID 456 (L): H 8.626 8.626 8.344 0.282 RESID 457 (T): N 112.944 112.944 111.489 1.455 RESID 457 (T): HA 4.732 4.732 4.836 -0.104 RESID 457 (T): C 176.340 176.340 176.003 0.337 RESID 457 (T): CA 59.673 59.673 59.407 0.265 RESID 457 (T): CB 72.992 72.992 72.038 0.954 RESID 457 (T): H 7.172 7.172 8.178 -1.006 RESID 458 (S): N 114.953 114.953 118.501 -3.548 RESID 458 (S): HA 4.427 4.427 4.244 0.183 RESID 458 (S): C 174.864 174.864 175.456 -0.592 RESID 458 (S): CA 60.852 60.852 60.981 -0.129 RESID 458 (S): CB 63.075 63.075 62.930 0.145 RESID 458 (S): H 9.180 9.180 8.848 0.332 RESID 459 (N): N 116.690 116.690 118.624 -1.934 RESID 459 (N): HA 4.802 4.802 4.783 0.019 RESID 459 (N): C 173.978 173.978 174.086 -0.108 RESID 459 (N): CA 53.906 53.906 54.898 -0.992 RESID 459 (N): CB 39.680 39.680 39.704 -0.024 RESID 459 (N): H 8.755 8.755 8.059 0.696 RESID 460 (F): N 122.883 122.883 118.760 4.123 RESID 460 (F): HA 4.590 4.590 4.641 -0.051 RESID 460 (F): C 173.986 173.986 173.672 0.314 RESID 460 (F): CA 57.737 57.737 56.757 0.980 RESID 460 (F): CB 42.103 42.103 41.598 0.505 RESID 460 (F): H 7.585 7.585 7.860 -0.275 RESID 461 (D): HA 4.668 4.668 4.507 0.161 RESID 461 (D): C 175.420 175.420 174.524 0.896 RESID 461 (D): CA 52.128 52.128 52.483 -0.355 RESID 461 (D): CB 39.880 39.880 42.772 -2.892 RESID 462 (C): N 126.268 126.268 121.414 4.854 RESID 462 (C): HA 3.866 3.866 4.437 -0.571 RESID 462 (C): C 175.322 175.322 176.230 -0.908 RESID 462 (C): CA 62.349 62.349 59.985 2.364 RESID 462 (C): CB 27.376 27.376 28.891 -1.515 RESID 462 (C): H 8.550 8.550 8.822 -0.272 RESID 463 (R): N 119.481 119.481 120.222 -0.741 RESID 463 (R): HA 3.810 3.810 3.996 -0.186 RESID 463 (R): C 178.671 178.671 177.658 1.013 RESID 463 (R): CA 60.125 60.125 59.593 0.532 RESID 463 (R): CB 29.937 29.937 29.672 0.265 RESID 463 (R): H 8.365 8.365 8.624 -0.259 RESID 464 (L): N 120.291 120.291 118.285 2.006 RESID 464 (L): HA 4.116 4.116 4.447 -0.331 RESID 464 (L): C 179.247 179.247 178.175 1.072 RESID 464 (L): CA 57.489 57.489 57.581 -0.092 RESID 464 (L): CB 41.993 41.993 41.774 0.219 RESID 464 (L): H 7.805 7.805 7.713 0.092 RESID 465 (S): N 113.466 113.466 115.318 -1.852 RESID 465 (S): HA 4.251 4.251 4.161 0.090 RESID 465 (S): C 176.518 176.518 176.840 -0.322 RESID 465 (S): CA 62.493 62.493 61.727 0.765 RESID 465 (S): CB 63.303 63.303 62.968 0.335 RESID 465 (S): H 7.802 7.802 7.797 0.005 RESID 466 (L): N 119.694 119.694 120.869 -1.175 RESID 466 (L): HA 4.001 4.001 4.075 -0.074 RESID 466 (L): C 178.781 178.781 178.356 0.425 RESID 466 (L): CA 58.052 58.052 58.106 -0.054 RESID 466 (L): CB 41.918 41.918 41.065 0.853 RESID 466 (L): H 8.595 8.595 8.496 0.099 RESID 467 (H): N 117.017 117.017 117.786 -0.769 RESID 467 (H): HA 4.422 4.422 4.350 0.072 RESID 467 (H): C 177.523 177.523 177.353 0.170 RESID 467 (H): CA 59.525 59.525 58.700 0.825 RESID 467 (H): CB 28.590 28.590 29.916 -1.326 RESID 467 (H): H 7.743 7.743 8.332 -0.589 RESID 468 (Q): N 118.167 118.167 118.850 -0.683 RESID 468 (Q): HA 3.981 3.981 3.847 0.134 RESID 468 (Q): C 179.384 179.384 178.372 1.012 RESID 468 (Q): CA 59.157 59.157 58.586 0.571 RESID 468 (Q): CB 28.533 28.533 28.885 -0.352 RESID 468 (Q): H 8.420 8.420 8.216 0.204 RESID 469 (V): N 120.824 120.824 121.142 -0.318 RESID 469 (V): HA 3.463 3.463 3.567 -0.104 RESID 469 (V): C 177.180 177.180 177.277 -0.097 RESID 469 (V): CA 66.848 66.848 66.239 0.609 RESID 469 (V): CB 31.971 31.971 31.814 0.158 RESID 469 (V): H 8.845 8.845 8.473 0.372 RESID 470 (N): N 117.970 117.970 116.209 1.761 RESID 470 (N): HA 4.413 4.413 4.349 0.064 RESID 470 (N): C 178.126 178.126 177.557 0.569 RESID 470 (N): CA 56.565 56.565 56.380 0.185 RESID 470 (N): CB 38.097 38.097 38.390 -0.293 RESID 470 (N): H 8.542 8.542 7.942 0.600 RESID 471 (Q): N 118.154 118.154 118.038 0.116 RESID 471 (Q): HA 3.966 3.966 4.168 -0.202 RESID 471 (Q): C 178.467 178.467 177.874 0.593 RESID 471 (Q): CA 58.794 58.794 58.439 0.355 RESID 471 (Q): CB 28.663 28.663 28.497 0.166 RESID 471 (Q): H 8.019 8.019 8.288 -0.269 RESID 472 (A): N 121.731 121.731 121.500 0.231 RESID 472 (A): HA 4.361 4.361 4.190 0.171 RESID 472 (A): C 180.088 180.088 179.119 0.969 RESID 472 (A): CA 54.335 54.335 54.260 0.075 RESID 472 (A): CB 18.402 18.402 18.095 0.307 RESID 472 (A): H 7.899 7.899 7.335 0.564 RESID 473 (M): N 116.582 116.582 116.856 -0.274 RESID 473 (M): HA 4.202 4.202 4.215 -0.013 RESID 473 (M): C 177.580 177.580 178.754 -1.174 RESID 473 (M): CA 58.135 58.135 58.828 -0.694 RESID 473 (M): CB 33.074 33.074 33.258 -0.184 RESID 473 (M): H 8.282 8.282 7.905 0.377 RESID 474 (M): N 116.477 116.477 115.484 0.993 RESID 474 (M): HA 4.367 4.367 4.321 0.046 RESID 474 (M): C 177.172 177.172 177.398 -0.226 RESID 474 (M): CA 56.718 56.718 57.971 -1.253 RESID 474 (M): CB 32.286 32.286 31.907 0.379 RESID 474 (M): H 7.767 7.767 7.855 -0.088 RESID 475 (S): N 113.601 113.601 113.421 0.180 RESID 475 (S): HA 4.364 4.364 4.560 -0.196 RESID 475 (S): C 174.095 174.095 174.628 -0.533 RESID 475 (S): CA 59.427 59.427 57.711 1.716 RESID 475 (S): CB 63.546 63.546 63.599 -0.052 RESID 475 (S): H 7.724 7.724 7.745 -0.021 RESID 476 (N): N 119.377 119.377 120.209 -0.832 RESID 476 (N): HA 4.771 4.771 4.944 -0.173 RESID 476 (N): C 175.523 175.523 174.543 0.980 RESID 476 (N): CA 52.976 52.976 52.915 0.061 RESID 476 (N): CB 38.831 38.831 39.274 -0.443 RESID 476 (N): H 7.751 7.751 8.048 -0.297 RESID 477 (L): N 122.218 122.218 119.301 2.917 RESID 477 (L): HA 4.229 4.229 4.520 -0.291 RESID 477 (L): C 178.368 178.368 178.140 0.228 RESID 477 (L): CA 56.784 56.784 56.161 0.623 RESID 477 (L): CB 41.917 41.917 42.294 -0.377 RESID 477 (L): H 8.473 8.473 8.154 0.319 RESID 478 (T): N 110.640 110.640 112.831 -2.191 RESID 478 (T): HA 4.305 4.305 4.213 0.092 RESID 478 (T): C 174.848 174.848 175.081 -0.233 RESID 478 (T): CA 62.686 62.686 63.658 -0.973 RESID 478 (T): CB 69.360 69.360 68.177 1.183 RESID 478 (T): H 8.094 8.094 7.924 0.170 RESID 479 (R): N 121.396 121.396 120.243 1.153 RESID 479 (R): HA 4.350 4.350 4.526 -0.176 RESID 479 (R): C 175.894 175.894 176.835 -0.941 RESID 479 (R): CA 56.119 56.119 57.170 -1.051 RESID 479 (R): CB 30.491 30.491 31.132 -0.641 RESID 479 (R): H 7.856 7.856 7.934 -0.078 RESID 480 (Q): N 120.474 120.474 118.543 1.931 RESID 480 (Q): HA 4.344 4.344 4.442 -0.098 RESID 480 (Q): C 176.391 176.391 176.931 -0.540 RESID 480 (Q): CA 56.185 56.185 55.901 0.284 RESID 480 (Q): CB 29.389 29.389 31.237 -1.848 RESID 480 (Q): H 8.300 8.300 7.947 0.353 RESID 481 (G): N 109.316 109.316 111.874 -2.558 RESID 481 (G): C 173.483 173.483 174.310 -0.827 RESID 481 (G): CA 45.150 45.150 46.140 -0.990 RESID 481 (G): H 8.432 8.432 7.939 0.493 RESID 482 (S): N 116.049 116.049 115.867 0.182 RESID 482 (S): HA 4.809 4.809 4.756 0.053 RESID 482 (S): CA 56.710 56.710 55.771 0.939 RESID 482 (S): CB 63.840 63.840 65.121 -1.282 RESID 482 (S): H 8.136 8.136 8.093 0.043 RESID 483 (P): HA 4.457 4.457 4.579 -0.122 RESID 483 (P): C 176.685 176.685 175.825 0.860 RESID 483 (P): CA 64.404 64.404 63.467 0.937 RESID 483 (P): CB 31.819 31.819 31.846 -0.027 RESID 484 (D): N 116.015 116.015 118.204 -2.189 RESID 484 (D): HA 4.684 4.684 4.561 0.123 RESID 484 (D): C 176.477 176.477 175.365 1.112 RESID 484 (D): CA 54.486 54.486 53.564 0.922 RESID 484 (D): CB 40.090 40.090 39.039 1.051 RESID 484 (D): H 8.215 8.215 8.330 -0.115 RESID 485 (C): N 114.917 114.917 114.216 0.701 RESID 485 (C): HA 4.764 4.764 3.837 0.927 RESID 485 (C): C 172.623 172.623 172.997 -0.374 RESID 485 (C): CA 58.736 58.736 56.903 1.833 RESID 485 (C): CB 28.711 28.711 27.311 1.400 RESID 485 (C): H 7.875 7.875 7.365 0.510 RESID 486 (V): N 122.703 122.703 121.913 0.790 RESID 486 (V): HA 4.885 4.885 5.195 -0.310 RESID 486 (V): C 174.671 174.671 174.447 0.224 RESID 486 (V): CA 62.191 62.191 61.273 0.918 RESID 486 (V): CB 31.878 31.878 35.769 -3.891 RESID 486 (V): H 7.775 7.775 7.327 0.448 RESID 487 (I): N 127.073 127.073 123.471 3.602 RESID 487 (I): HA 5.020 5.020 4.739 0.281 RESID 487 (I): CA 56.763 56.763 57.169 -0.406 RESID 487 (I): CB 40.430 40.430 39.559 0.871 RESID 487 (I): H 9.441 9.441 9.047 0.394 RESID 488 (P): HA 4.798 4.798 5.067 -0.269 RESID 488 (P): C 174.156 174.156 176.475 -2.319 RESID 488 (P): CA 62.663 62.663 62.016 0.647 RESID 488 (P): CB 32.733 32.733 30.645 2.088 RESID 489 (F): N 128.443 128.443 125.783 2.660 RESID 489 (F): HA 5.295 5.295 4.462 0.833 RESID 489 (F): C 173.121 173.121 173.945 -0.824 RESID 489 (F): CA 55.966 55.966 57.855 -1.889 RESID 489 (F): CB 44.840 44.840 41.840 3.000 RESID 489 (F): H 9.412 9.412 8.809 0.603 RESID 490 (L): N 131.955 131.955 124.382 7.573 RESID 490 (L): HA 5.329 5.329 4.875 0.454 RESID 490 (L): C 172.959 172.959 173.771 -0.812 RESID 490 (L): CA 50.978 50.978 51.353 -0.375 RESID 490 (L): CB 43.677 43.677 44.750 -1.073 RESID 490 (L): H 8.632 8.632 7.652 0.980 RESID 491 (P): HA 5.309 5.309 4.476 0.833 RESID 491 (P): C 177.377 177.377 176.847 0.530 RESID 491 (P): CA 61.775 61.775 61.805 -0.030 RESID 491 (P): CB 32.699 32.699 33.131 -0.432 RESID 492 (L): N 118.486 118.486 117.773 0.713 RESID 492 (L): HA 2.917 2.917 4.166 -1.249 RESID 492 (L): C 178.113 178.113 178.920 -0.807 RESID 492 (L): CA 57.082 57.082 56.830 0.252 RESID 492 (L): CB 42.076 42.076 41.703 0.373 RESID 492 (L): H 7.964 7.964 8.463 -0.499 RESID 493 (E): N 115.754 115.754 118.474 -2.720 RESID 493 (E): HA 3.953 3.953 4.089 -0.136 RESID 493 (E): C 177.226 177.226 176.322 0.904 RESID 493 (E): CA 59.863 59.863 58.098 1.765 RESID 493 (E): CB 29.576 29.576 29.652 -0.076 RESID 493 (E): H 10.158 10.158 8.693 1.465 RESID 494 (S): N 114.896 114.896 110.748 4.148 RESID 494 (S): HA 4.887 4.887 5.096 -0.209 RESID 494 (S): C 172.574 172.574 173.379 -0.805 RESID 494 (S): CA 56.566 56.566 56.838 -0.272 RESID 494 (S): CB 65.456 65.456 66.587 -1.131 RESID 494 (S): H 8.004 8.004 7.781 0.223 RESID 495 (S): N 116.610 116.610 114.752 1.858 RESID 495 (S): HA 4.900 4.900 4.983 -0.083 RESID 495 (S): CA 55.233 55.233 55.612 -0.379 RESID 495 (S): CB 64.160 64.160 64.744 -0.584 RESID 495 (S): H 8.408 8.408 7.920 0.488 RESID 496 (P): HA 4.085 4.085 4.549 -0.464 RESID 496 (P): C 177.827 177.827 177.631 0.196 RESID 496 (P): CA 65.064 65.064 64.643 0.421 RESID 496 (P): CB 31.532 31.532 32.114 -0.582 RESID 497 (A): N 118.439 118.439 121.069 -2.630 RESID 497 (A): HA 4.222 4.222 4.135 0.087 RESID 497 (A): C 178.406 178.406 178.419 -0.013 RESID 497 (A): CA 53.478 53.478 54.325 -0.847 RESID 497 (A): CB 18.556 18.556 18.230 0.326 RESID 497 (A): H 7.847 7.847 8.103 -0.256 RESID 498 (Q): N 115.038 115.038 115.379 -0.341 RESID 498 (Q): HA 4.253 4.253 4.194 0.059 RESID 498 (Q): C 176.017 176.017 176.220 -0.203 RESID 498 (Q): CA 56.201 56.201 56.547 -0.346 RESID 498 (Q): CB 29.422 29.422 28.737 0.685 RESID 498 (Q): H 7.731 7.731 7.804 -0.073 RESID 499 (L): N 118.979 118.979 119.686 -0.707 RESID 499 (L): HA 4.456 4.456 4.522 -0.066 RESID 499 (L): C 176.893 176.893 176.838 0.055 RESID 499 (L): CA 53.915 53.915 53.793 0.122 RESID 499 (L): CB 41.798 41.798 43.038 -1.240 RESID 499 (L): H 7.309 7.309 7.668 -0.359 RESID 500 (S): N 117.969 117.969 115.258 2.711 RESID 500 (S): HA 4.476 4.476 4.407 0.069 RESID 500 (S): C 176.276 176.276 175.404 0.872 RESID 500 (S): CA 58.151 58.151 58.564 -0.413 RESID 500 (S): CB 64.215 64.215 63.854 0.361 RESID 500 (S): H 8.594 8.594 8.588 0.006 RESID 501 (S): N 119.474 119.474 115.948 3.526 RESID 501 (S): HA 4.262 4.262 4.242 0.020 RESID 501 (S): C 176.280 176.280 175.717 0.563 RESID 501 (S): CA 61.372 61.372 60.303 1.069 RESID 501 (S): CB 62.704 62.704 62.816 -0.112 RESID 501 (S): H 9.124 9.124 8.813 0.311 RESID 502 (D): N 120.361 120.361 120.848 -0.487 RESID 502 (D): HA 4.545 4.545 4.568 -0.023 RESID 502 (D): C 177.585 177.585 178.119 -0.534 RESID 502 (D): CA 56.055 56.055 56.755 -0.700 RESID 502 (D): CB 40.505 40.505 40.474 0.031 RESID 502 (D): H 8.519 8.519 8.435 0.084 RESID 503 (T): N 116.891 116.891 117.291 -0.400 RESID 503 (T): HA 3.865 3.865 3.906 -0.041 RESID 503 (T): C 175.374 175.374 175.950 -0.576 RESID 503 (T): CA 66.725 66.725 66.083 0.642 RESID 503 (T): CB 68.424 68.424 68.346 0.078 RESID 503 (T): H 7.943 7.943 7.668 0.275 RESID 504 (A): N 122.073 122.073 121.960 0.113 RESID 504 (A): HA 3.913 3.913 4.152 -0.239 RESID 504 (A): C 180.589 180.589 178.591 1.998 RESID 504 (A): CA 55.519 55.519 54.935 0.584 RESID 504 (A): CB 17.798 17.798 17.998 -0.201 RESID 504 (A): H 8.339 8.339 7.766 0.573 RESID 505 (S): N 112.529 112.529 113.226 -0.697 RESID 505 (S): HA 4.264 4.264 4.311 -0.047 RESID 505 (S): C 177.262 177.262 175.905 1.357 RESID 505 (S): CA 61.102 61.102 60.041 1.061 RESID 505 (S): CB 62.834 62.834 63.616 -0.782 RESID 505 (S): H 8.028 8.028 8.046 -0.018 RESID 506 (L): N 122.315 122.315 120.101 2.214 RESID 506 (L): HA 4.179 4.179 4.209 -0.030 RESID 506 (L): C 178.247 178.247 178.200 0.047 RESID 506 (L): CA 57.170 57.170 57.048 0.122 RESID 506 (L): CB 42.410 42.410 42.649 -0.239 RESID 506 (L): H 7.914 7.914 7.820 0.094 RESID 507 (L): N 113.786 113.786 112.470 1.316 RESID 507 (L): HA 4.388 4.388 4.577 -0.189 RESID 507 (L): C 176.983 176.983 176.441 0.542 RESID 507 (L): CA 53.773 53.773 54.131 -0.358 RESID 507 (L): CB 41.377 41.377 42.289 -0.912 RESID 507 (L): H 7.535 7.535 7.759 -0.224 RESID 508 (S): N 114.943 114.943 116.435 -1.492 RESID 508 (S): HA 4.172 4.172 4.448 -0.276 RESID 508 (S): C 175.612 175.612 175.255 0.357 RESID 508 (S): CA 60.682 60.682 60.703 -0.021 RESID 508 (S): CB 63.232 63.232 62.021 1.211 RESID 508 (S): H 7.294 7.294 7.875 -0.581 RESID 509 (G): N 112.678 112.678 114.505 -1.827 RESID 509 (G): C 173.877 173.877 174.265 -0.388 RESID 509 (G): CA 45.151 45.151 44.786 0.365 RESID 509 (G): H 8.852 8.852 8.167 0.685 RESID 510 (L): N 119.823 119.823 121.523 -1.700 RESID 510 (L): HA 4.765 4.765 4.649 0.116 RESID 510 (L): C 177.267 177.267 176.519 0.748 RESID 510 (L): CA 53.729 53.729 54.306 -0.577 RESID 510 (L): CB 42.739 42.739 42.856 -0.117 RESID 510 (L): H 7.665 7.665 7.480 0.185 RESID 511 (V): N 125.049 125.049 120.880 4.169 RESID 511 (V): HA 3.855 3.855 4.153 -0.298 RESID 511 (V): C 174.073 174.073 174.618 -0.545 RESID 511 (V): CA 63.436 63.436 60.898 2.538 RESID 511 (V): CB 31.604 31.604 31.285 0.319 RESID 511 (V): H 8.984 8.984 8.411 0.573 RESID 512 (R): N 122.701 122.701 126.717 -4.016 RESID 512 (R): HA 4.843 4.843 4.262 0.581 RESID 512 (R): C 176.203 176.203 175.659 0.544 RESID 512 (R): CA 54.550 54.550 56.110 -1.560 RESID 512 (R): CB 32.540 32.540 30.331 2.209 RESID 512 (R): H 8.019 8.019 8.308 -0.289 RESID 513 (L): N 123.391 123.391 128.105 -4.714 RESID 513 (L): HA 4.516 4.516 4.467 0.049 RESID 513 (L): C 173.815 173.815 175.466 -1.651 RESID 513 (L): CA 53.633 53.633 55.059 -1.426 RESID 513 (L): CB 44.462 44.462 43.239 1.223 RESID 513 (L): H 8.517 8.517 8.640 -0.123 RESID 514 (D): N 122.790 122.790 120.855 1.935 RESID 514 (D): HA 4.848 4.848 4.428 0.420 RESID 514 (D): C 176.629 176.629 173.788 2.841 RESID 514 (D): CA 52.123 52.123 52.647 -0.524 RESID 514 (D): CB 41.785 41.785 43.778 -1.993 RESID 514 (D): H 8.688 8.688 7.565 1.123 RESID 515 (E): N 128.436 128.436 118.551 9.885 RESID 515 (E): HA 2.750 2.750 3.834 -1.084 RESID 515 (E): C 176.209 176.209 175.252 0.957 RESID 515 (E): CA 56.896 56.896 55.738 1.158 RESID 515 (E): CB 30.960 30.960 31.155 -0.196 RESID 515 (E): H 8.598 8.598 8.059 0.539 RESID 516 (H): N 110.701 110.701 113.804 -3.103 RESID 516 (H): HA 4.081 4.081 4.809 -0.728 RESID 516 (H): C 175.565 175.565 174.152 1.413 RESID 516 (H): CA 56.858 56.858 54.224 2.634 RESID 516 (H): CB 27.897 27.897 30.170 -2.273 RESID 516 (H): H 8.553 8.553 7.937 0.616 RESID 517 (S): N 112.045 112.045 115.440 -3.395 RESID 517 (S): HA 4.308 4.308 4.623 -0.315 RESID 517 (S): C 177.157 177.157 175.358 1.799 RESID 517 (S): CA 58.186 58.186 56.508 1.678 RESID 517 (S): CB 63.986 63.986 64.325 -0.339 RESID 517 (S): H 7.512 7.512 7.711 -0.199 RESID 518 (Q): N 127.884 127.884 126.138 1.746 RESID 518 (Q): HA 4.297 4.297 4.410 -0.113 RESID 518 (Q): C 177.235 177.235 176.376 0.859 RESID 518 (Q): CA 58.422 58.422 57.763 0.659 RESID 518 (Q): CB 28.735 28.735 28.550 0.185 RESID 518 (Q): H 9.310 9.310 8.887 0.423 RESID 519 (I): N 111.667 111.667 118.110 -6.443 RESID 519 (I): HA 4.798 4.798 4.300 0.498 RESID 519 (I): C 175.253 175.253 176.982 -1.729 RESID 519 (I): CA 60.200 60.200 60.959 -0.759 RESID 519 (I): CB 38.015 38.015 39.076 -1.061 RESID 519 (I): H 7.921 7.921 7.494 0.427 RESID 520 (F): N 121.682 121.682 122.153 -0.471 RESID 520 (F): HA 4.072 4.072 4.036 0.036 RESID 520 (F): C 175.723 175.723 176.078 -0.355 RESID 520 (F): CA 61.984 61.984 60.415 1.569 RESID 520 (F): CB 39.425 39.425 38.172 1.253 RESID 520 (F): H 7.367 7.367 8.195 -0.828 RESID 521 (A): N 118.619 118.619 122.040 -3.421 RESID 521 (A): HA 3.617 3.617 3.378 0.239 RESID 521 (A): C 180.586 180.586 179.567 1.019 RESID 521 (A): CA 55.880 55.880 55.026 0.854 RESID 521 (A): CB 17.752 17.752 17.872 -0.120 RESID 521 (A): H 8.944 8.944 8.448 0.496 RESID 522 (R): N 119.417 119.417 117.381 2.036 RESID 522 (R): HA 4.070 4.070 4.155 -0.085 RESID 522 (R): C 178.525 178.525 178.283 0.242 RESID 522 (R): CA 58.514 58.514 58.245 0.269 RESID 522 (R): CB 29.929 29.929 29.818 0.111 RESID 522 (R): H 7.688 7.688 8.375 -0.687 RESID 523 (K): N 120.201 120.201 118.677 1.524 RESID 523 (K): HA 3.998 3.998 4.234 -0.236 RESID 523 (K): C 180.766 180.766 178.799 1.967 RESID 523 (K): CA 59.113 59.113 58.230 0.883 RESID 523 (K): CB 31.681 31.681 32.481 -0.800 RESID 523 (K): H 8.144 8.144 7.626 0.518 RESID 524 (V): N 122.946 122.946 120.474 2.472 RESID 524 (V): HA 3.206 3.206 3.967 -0.761 RESID 524 (V): C 177.447 177.447 176.694 0.753 RESID 524 (V): CA 67.707 67.707 64.960 2.747 RESID 524 (V): CB 31.564 31.564 31.872 -0.308 RESID 524 (V): H 8.499 8.499 8.434 0.065 RESID 525 (A): N 121.366 121.366 120.778 0.588 RESID 525 (A): HA 4.059 4.059 4.168 -0.109 RESID 525 (A): C 179.495 179.495 179.020 0.475 RESID 525 (A): CA 54.805 54.805 54.636 0.169 RESID 525 (A): CB 17.868 17.868 18.147 -0.279 RESID 525 (A): H 7.531 7.531 8.266 -0.735 RESID 526 (N): N 112.552 112.552 114.601 -2.049 RESID 526 (N): HA 4.485 4.485 4.626 -0.141 RESID 526 (N): C 176.029 176.029 176.823 -0.794 RESID 526 (N): CA 54.791 54.791 55.921 -1.130 RESID 526 (N): CB 39.349 39.349 38.623 0.726 RESID 526 (N): H 7.811 7.811 7.753 0.058 RESID 527 (T): N 116.217 116.217 115.047 1.170 RESID 527 (T): HA 3.811 3.811 4.284 -0.473 RESID 527 (T): C 174.620 174.620 176.808 -2.188 RESID 527 (T): CA 65.862 65.862 65.053 0.809 RESID 527 (T): CB 69.388 69.388 69.417 -0.029 RESID 527 (T): H 7.710 7.710 7.577 0.133 RESID 528 (F): N 119.741 119.741 122.185 -2.444 RESID 528 (F): HA 4.222 4.222 4.468 -0.246 RESID 528 (F): C 174.476 174.476 175.351 -0.875 RESID 528 (F): CA 56.401 56.401 57.081 -0.680 RESID 528 (F): CB 37.728 37.728 36.755 0.973 RESID 528 (F): H 7.733 7.733 8.422 -0.689 RESID 529 (K): N 119.379 119.379 121.460 -2.081 RESID 529 (K): HA 4.604 4.604 4.310 0.294 RESID 529 (K): C 176.161 176.161 175.965 0.196 RESID 529 (K): CA 54.778 54.778 56.532 -1.754 RESID 529 (K): CB 32.836 32.836 31.563 1.273 RESID 529 (K): H 7.092 7.092 7.435 -0.343 RESID 530 (P): HA 4.332 4.332 4.321 0.011 RESID 530 (P): C 178.716 178.716 177.991 0.725 RESID 530 (P): CA 66.015 66.015 65.653 0.361 RESID 530 (P): CB 32.163 32.163 31.864 0.299 RESID 531 (H): N 114.389 114.389 116.549 -2.160 RESID 531 (H): HA 4.511 4.511 4.387 0.124 RESID 531 (H): C 177.418 177.418 177.548 -0.130 RESID 531 (H): CA 58.915 58.915 59.131 -0.216 RESID 531 (H): CB 28.954 28.954 28.865 0.089 RESID 531 (H): H 8.886 8.886 8.628 0.258 RESID 532 (R): N 120.008 120.008 119.079 0.929 RESID 532 (R): HA 4.275 4.275 4.301 -0.026 RESID 532 (R): C 178.359 178.359 177.717 0.642 RESID 532 (R): CA 57.885 57.885 57.260 0.625 RESID 532 (R): CB 30.175 30.175 29.836 0.339 RESID 532 (R): H 7.484 7.484 7.740 -0.256 RESID 533 (L): N 119.739 119.739 121.470 -1.731 RESID 533 (L): HA 4.155 4.155 3.943 0.212 RESID 533 (L): C 179.339 179.339 179.386 -0.047 RESID 533 (L): CA 57.764 57.764 58.469 -0.705 RESID 533 (L): CB 40.910 40.910 41.533 -0.623 RESID 533 (L): H 7.914 7.914 8.266 -0.352 RESID 534 (Q): N 118.297 118.297 116.557 1.740 RESID 534 (Q): HA 4.063 4.063 3.967 0.096 RESID 534 (Q): C 178.342 178.342 178.078 0.264 RESID 534 (Q): CA 58.353 58.353 58.737 -0.384 RESID 534 (Q): CB 28.372 28.372 28.280 0.091 RESID 534 (Q): H 8.500 8.500 8.736 -0.236 RESID 535 (A): N 122.656 122.656 121.197 1.459 RESID 535 (A): HA 4.228 4.228 4.096 0.132 RESID 535 (A): C 180.402 180.402 179.276 1.126 RESID 535 (A): CA 54.676 54.676 54.357 0.319 RESID 535 (A): CB 18.251 18.251 18.441 -0.190 RESID 535 (A): H 7.927 7.927 7.530 0.397 RESID 536 (R): N 118.026 118.026 115.370 2.656 RESID 536 (R): HA 4.222 4.222 4.508 -0.286 RESID 536 (R): C 178.212 178.212 177.877 0.335 RESID 536 (R): CA 57.615 57.615 56.809 0.806 RESID 536 (R): CB 28.892 28.892 30.478 -1.586 RESID 536 (R): H 7.999 7.999 7.625 0.374 RESID 537 (K): N 121.601 121.601 120.367 1.234 RESID 537 (K): HA 3.203 3.203 4.391 -1.188 RESID 537 (K): C 177.673 177.673 177.934 -0.261 RESID 537 (K): CA 58.975 58.975 57.401 1.574 RESID 537 (K): CB 32.123 32.123 32.059 0.064 RESID 537 (K): H 8.030 8.030 8.149 -0.119 RESID 538 (A): N 121.203 121.203 122.838 -1.635 RESID 538 (A): HA 4.118 4.118 4.147 -0.029 RESID 538 (A): C 180.306 180.306 179.028 1.278 RESID 538 (A): CA 54.621 54.621 54.976 -0.355 RESID 538 (A): CB 18.087 18.087 18.062 0.025 RESID 538 (A): H 8.129 8.129 8.142 -0.013 RESID 539 (M): N 117.981 117.981 116.732 1.249 RESID 539 (M): HA 4.247 4.247 4.187 0.060 RESID 539 (M): C 177.675 177.675 178.495 -0.820 RESID 539 (M): CA 57.837 57.837 59.006 -1.169 RESID 539 (M): CB 32.607 32.607 32.661 -0.054 RESID 539 (M): H 7.821 7.821 7.456 0.365 RESID 540 (W): N 122.038 122.038 121.323 0.715 RESID 540 (W): HA 4.392 4.392 4.581 -0.189 RESID 540 (W): C 177.624 177.624 178.986 -1.362 RESID 540 (W): CA 60.142 60.142 59.655 0.487 RESID 540 (W): CB 28.595 28.595 29.374 -0.779 RESID 540 (W): H 7.884 7.884 7.692 0.192 RESID 541 (R): N 119.798 119.798 119.034 0.764 RESID 541 (R): HA 3.493 3.493 3.883 -0.390 RESID 541 (R): C 177.930 177.930 178.180 -0.250 RESID 541 (R): CA 58.114 58.114 59.290 -1.176 RESID 541 (R): CB 30.185 30.185 29.783 0.402 RESID 541 (R): H 8.418 8.418 8.573 -0.155 RESID 542 (K): N 119.514 119.514 119.222 0.292 RESID 542 (K): HA 4.062 4.062 4.164 -0.102 RESID 542 (K): C 178.340 178.340 178.319 0.021 RESID 542 (K): CA 58.531 58.531 58.492 0.039 RESID 542 (K): CB 32.362 32.362 31.978 0.384 RESID 542 (K): H 7.761 7.761 8.102 -0.342 RESID 543 (E): N 119.434 119.434 117.857 1.577 RESID 543 (E): HA 4.037 4.037 4.358 -0.321 RESID 543 (E): C 178.129 178.129 178.024 0.105 RESID 543 (E): CA 58.090 58.090 57.851 0.239 RESID 543 (E): CB 29.169 29.169 29.652 -0.483 RESID 543 (E): H 7.951 7.951 8.117 -0.166 RESID 544 (Q): N 118.371 118.371 118.101 0.270 RESID 544 (Q): HA 3.836 3.836 4.304 -0.468 RESID 544 (Q): C 177.303 177.303 176.435 0.868 RESID 544 (Q): CA 57.026 57.026 56.245 0.781 RESID 544 (Q): CB 28.677 28.677 28.934 -0.257 RESID 544 (Q): H 8.034 8.034 7.583 0.451 N HA C CA CB H RESID 388 (S): 3.202 -0.000 0.965 0.209 0.666 0.330 RESID 389 (S): 0.974 0.137 1.511 0.393 0.732 0.494 RESID 390 (S): 1.075 0.113 -0.496 -0.315 0.241 0.364 RESID 391 (E): -5.154 -0.056 0.144 0.816 -0.171 -0.088 RESID 392 (Q): 1.815 -0.163 0.174 0.259 -0.675 -0.100 RESID 393 (K): 0.517 0.085 -1.282 0.987 0.524 0.022 RESID 394 (F): 2.300 1.023 1.268 0.930 2.477 0.515 RESID 395 (Y): 4.234 0.037 0.478 0.696 -3.079 0.209 RESID 396 (N): 2.338 -0.144 2.232 1.518 -1.931 -0.017 RESID 397 (F): -3.070 0.810 -0.939 -0.661 0.805 -0.342 RESID 398 (V): -4.801 0.314 -2.274 -1.183 0.874 -0.501 RESID 399 (I): -3.742 0.081 -0.592 -0.733 0.717 0.407 RESID 400 (L): 2.249 0.835 0.509 0.734 1.815 0.891 RESID 401 (H): -4.003 1.237 0.814 -0.591 2.538 0.627 RESID 402 (A): 3.029 0.130 4.649 0.233 -1.294 0.865 RESID 403 (R): 13.076 -0.152 2.135 3.144 -0.862 1.553 RESID 404 (A): -0.886 -0.129 1.373 1.910 0.208 1.012 RESID 405 (D): -4.448 0.398 0.964 -0.370 1.501 -0.729 RESID 406 (E): 1.254 -0.606 -0.785 0.369 0.109 -0.291 RESID 407 (H): -3.734 0.064 0.016 0.547 -0.431 0.913 RESID 408 (I): 0.869 -0.137 -1.028 0.226 0.849 -0.703 RESID 409 (A): -0.699 -0.243 -1.116 0.745 0.011 0.208 RESID 410 (L): -1.144 -0.068 -0.512 0.710 0.055 -0.427 RESID 411 (R): 3.092 -0.251 1.532 1.353 -1.531 -0.425 RESID 412 (V): -0.763 -0.785 -0.427 2.218 -0.932 0.557 RESID 413 (R): 1.011 -0.306 -1.625 1.209 0.164 0.082 RESID 414 (E): -1.786 -0.206 0.510 1.059 0.284 0.080 RESID 415 (K): 2.485 0.129 -1.381 0.348 0.849 0.781 RESID 416 (L): -1.150 -0.086 0.632 -0.079 0.070 -0.186 RESID 417 (E): 0.226 0.138 2.996 -0.029 -0.398 -0.052 RESID 418 (A): 3.410 0.094 0.177 0.259 -0.721 0.319 RESID 419 (L): 1.627 0.358 -1.418 -1.823 -0.472 -0.051 RESID 420 (G): 1.999 ----- -0.138 0.020 ----- -0.277 RESID 421 (V): -1.062 0.462 ----- -1.692 -1.127 0.016 RESID 422 (P): ----- -0.106 -0.974 0.139 0.061 ----- RESID 423 (D): -5.836 -0.037 -2.251 -1.036 -1.695 0.022 RESID 424 (G): -3.287 ----- 1.339 -1.775 ----- 0.188 RESID 425 (A): -1.344 0.515 1.764 -0.726 3.112 0.359 RESID 426 (T): -2.035 0.352 -0.308 -1.806 0.265 0.321 RESID 427 (F): -8.474 -0.342 -2.539 3.822 2.990 0.817 RESID 428 (C): 2.358 -0.869 -0.028 0.026 -2.350 -0.257 RESID 429 (E): 4.377 -0.239 0.510 -0.332 -2.293 0.446 RESID 430 (D): -6.606 -0.300 0.906 -0.188 0.036 -0.598 RESID 431 (F): -1.815 -0.185 -0.231 1.275 0.458 -0.530 RESID 432 (Q): 4.468 0.332 0.317 -0.492 2.640 -0.231 RESID 433 (V): 6.156 0.192 -1.052 -1.084 0.399 0.217 RESID 434 (H): 5.014 0.177 -0.836 -1.246 -0.496 0.697 RESID 435 (G): 1.775 ----- -0.473 -0.233 ----- 0.591 RESID 436 (R): -1.859 -0.325 0.987 2.045 1.208 0.356 RESID 437 (G): 3.019 ----- -0.088 0.353 ----- 0.502 RESID 438 (E): 0.612 -0.001 0.302 -0.043 -0.272 -0.168 RESID 439 (L): 3.654 -0.262 0.234 1.676 -1.260 0.973 RESID 440 (S): 0.481 0.102 0.373 -0.032 1.407 0.722 RESID 441 (C): ----- -0.786 ----- -2.656 ----- ----- RESID 442 (L): ----- -0.987 0.067 -0.076 -0.659 ----- RESID 443 (Q): 2.865 -0.390 -0.361 1.053 1.140 -0.094 RESID 444 (D): -3.344 0.055 0.564 0.003 0.228 -0.286 RESID 445 (A): 1.321 0.600 -0.221 1.025 -1.719 -0.532 RESID 446 (I): 1.450 -0.454 1.960 0.862 -0.765 0.365 RESID 447 (D): -1.854 -0.217 0.214 0.543 -1.697 0.932 RESID 448 (H): -6.542 -0.079 -4.525 -1.973 -2.630 -0.876 RESID 449 (S): -4.395 0.486 -0.876 -1.035 0.965 0.219 RESID 450 (A): -4.051 0.057 -0.811 0.135 0.011 -0.079 RESID 451 (F): -2.562 0.278 -1.097 1.979 2.305 -0.424 RESID 452 (I): -0.062 0.420 -1.249 -1.577 1.199 -0.100 RESID 453 (I): -1.221 0.354 -0.166 -0.984 -0.546 1.134 RESID 454 (L): -2.824 0.083 -1.612 -1.051 0.311 -0.131 RESID 455 (L): -2.088 0.024 -2.135 1.043 0.421 -0.793 RESID 456 (L): 1.181 -0.339 -1.217 0.967 1.663 0.282 RESID 457 (T): 1.455 -0.104 0.337 0.265 0.954 -1.006 RESID 458 (S): -3.548 0.183 -0.592 -0.129 0.145 0.332 RESID 459 (N): -1.934 0.019 -0.108 -0.992 -0.024 0.696 RESID 460 (F): 4.123 -0.051 0.314 0.980 0.505 -0.275 RESID 461 (D): ----- 0.161 0.896 -0.355 -2.892 ----- RESID 462 (C): 4.854 -0.571 -0.908 2.364 -1.515 -0.272 RESID 463 (R): -0.741 -0.186 1.013 0.532 0.265 -0.259 RESID 464 (L): 2.006 -0.331 1.072 -0.092 0.219 0.092 RESID 465 (S): -1.852 0.090 -0.322 0.765 0.335 0.005 RESID 466 (L): -1.175 -0.074 0.425 -0.054 0.853 0.099 RESID 467 (H): -0.769 0.072 0.170 0.825 -1.326 -0.589 RESID 468 (Q): -0.683 0.134 1.012 0.571 -0.352 0.204 RESID 469 (V): -0.318 -0.104 -0.097 0.609 0.158 0.372 RESID 470 (N): 1.761 0.064 0.569 0.185 -0.293 0.600 RESID 471 (Q): 0.116 -0.202 0.593 0.355 0.166 -0.269 RESID 472 (A): 0.231 0.171 0.969 0.075 0.307 0.564 RESID 473 (M): -0.274 -0.013 -1.174 -0.694 -0.184 0.377 RESID 474 (M): 0.993 0.046 -0.226 -1.253 0.379 -0.088 RESID 475 (S): 0.180 -0.196 -0.533 1.716 -0.052 -0.021 RESID 476 (N): -0.832 -0.173 0.980 0.061 -0.443 -0.297 RESID 477 (L): 2.917 -0.291 0.228 0.623 -0.377 0.319 RESID 478 (T): -2.191 0.092 -0.233 -0.973 1.183 0.170 RESID 479 (R): 1.153 -0.176 -0.941 -1.051 -0.641 -0.078 RESID 480 (Q): 1.931 -0.098 -0.540 0.284 -1.848 0.353 RESID 481 (G): -2.558 ----- -0.827 -0.990 ----- 0.493 RESID 482 (S): 0.182 0.053 ----- 0.939 -1.282 0.043 RESID 483 (P): ----- -0.122 0.860 0.937 -0.027 ----- RESID 484 (D): -2.189 0.123 1.112 0.922 1.051 -0.115 RESID 485 (C): 0.701 0.927 -0.374 1.833 1.400 0.510 RESID 486 (V): 0.790 -0.310 0.224 0.918 -3.891 0.448 RESID 487 (I): 3.602 0.281 ----- -0.406 0.871 0.394 RESID 488 (P): ----- -0.269 -2.319 0.647 2.088 ----- RESID 489 (F): 2.660 0.833 -0.824 -1.889 3.000 0.603 RESID 490 (L): 7.573 0.454 -0.812 -0.375 -1.073 0.980 RESID 491 (P): ----- 0.833 0.530 -0.030 -0.432 ----- RESID 492 (L): 0.713 -1.249 -0.807 0.252 0.373 -0.499 RESID 493 (E): -2.720 -0.136 0.904 1.765 -0.076 1.465 RESID 494 (S): 4.148 -0.209 -0.805 -0.272 -1.131 0.223 RESID 495 (S): 1.858 -0.083 ----- -0.379 -0.584 0.488 RESID 496 (P): ----- -0.464 0.196 0.421 -0.582 ----- RESID 497 (A): -2.630 0.087 -0.013 -0.847 0.326 -0.256 RESID 498 (Q): -0.341 0.059 -0.203 -0.346 0.685 -0.073 RESID 499 (L): -0.707 -0.066 0.055 0.122 -1.240 -0.359 RESID 500 (S): 2.711 0.069 0.872 -0.413 0.361 0.006 RESID 501 (S): 3.526 0.020 0.563 1.069 -0.112 0.311 RESID 502 (D): -0.487 -0.023 -0.534 -0.700 0.031 0.084 RESID 503 (T): -0.400 -0.041 -0.576 0.642 0.078 0.275 RESID 504 (A): 0.113 -0.239 1.998 0.584 -0.201 0.573 RESID 505 (S): -0.697 -0.047 1.357 1.061 -0.782 -0.018 RESID 506 (L): 2.214 -0.030 0.047 0.122 -0.239 0.094 RESID 507 (L): 1.316 -0.189 0.542 -0.358 -0.912 -0.224 RESID 508 (S): -1.492 -0.276 0.357 -0.021 1.211 -0.581 RESID 509 (G): -1.827 ----- -0.388 0.365 ----- 0.685 RESID 510 (L): -1.700 0.116 0.748 -0.577 -0.117 0.185 RESID 511 (V): 4.169 -0.298 -0.545 2.538 0.319 0.573 RESID 512 (R): -4.016 0.581 0.544 -1.560 2.209 -0.289 RESID 513 (L): -4.714 0.049 -1.651 -1.426 1.223 -0.123 RESID 514 (D): 1.935 0.420 2.841 -0.524 -1.993 1.123 RESID 515 (E): 9.885 -1.084 0.957 1.158 -0.196 0.539 RESID 516 (H): -3.103 -0.728 1.413 2.634 -2.273 0.616 RESID 517 (S): -3.395 -0.315 1.799 1.678 -0.339 -0.199 RESID 518 (Q): 1.746 -0.113 0.859 0.659 0.185 0.423 RESID 519 (I): -6.443 0.498 -1.729 -0.759 -1.061 0.427 RESID 520 (F): -0.471 0.036 -0.355 1.569 1.253 -0.828 RESID 521 (A): -3.421 0.239 1.019 0.854 -0.120 0.496 RESID 522 (R): 2.036 -0.085 0.242 0.269 0.111 -0.687 RESID 523 (K): 1.524 -0.236 1.967 0.883 -0.800 0.518 RESID 524 (V): 2.472 -0.761 0.753 2.747 -0.308 0.065 RESID 525 (A): 0.588 -0.109 0.475 0.169 -0.279 -0.735 RESID 526 (N): -2.049 -0.141 -0.794 -1.130 0.726 0.058 RESID 527 (T): 1.170 -0.473 -2.188 0.809 -0.029 0.133 RESID 528 (F): -2.444 -0.246 -0.875 -0.680 0.973 -0.689 RESID 529 (K): -2.081 0.294 0.196 -1.754 1.273 -0.343 RESID 530 (P): ----- 0.011 0.725 0.361 0.299 ----- RESID 531 (H): -2.160 0.124 -0.130 -0.216 0.089 0.258 RESID 532 (R): 0.929 -0.026 0.642 0.625 0.339 -0.256 RESID 533 (L): -1.731 0.212 -0.047 -0.705 -0.623 -0.352 RESID 534 (Q): 1.740 0.096 0.264 -0.384 0.091 -0.236 RESID 535 (A): 1.459 0.132 1.126 0.319 -0.190 0.397 RESID 536 (R): 2.656 -0.286 0.335 0.806 -1.586 0.374 RESID 537 (K): 1.234 -1.188 -0.261 1.574 0.064 -0.119 RESID 538 (A): -1.635 -0.029 1.278 -0.355 0.025 -0.013 RESID 539 (M): 1.249 0.060 -0.820 -1.169 -0.054 0.365 RESID 540 (W): 0.715 -0.189 -1.362 0.487 -0.779 0.192 RESID 541 (R): 0.764 -0.390 -0.250 -1.176 0.402 -0.155 RESID 542 (K): 0.292 -0.102 0.021 0.039 0.384 -0.342 RESID 543 (E): 1.577 -0.321 0.105 0.239 -0.483 -0.166 RESID 544 (Q): 0.270 -0.468 0.868 0.781 -0.257 0.451 DATA CS_STAT_INFO N RMS: 3.050 ppm Count: 149 Average Difference: -0.118 +/- 3.058 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 164 Average Difference: 0.030 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.151 ppm Count: 153 Average Difference: -0.052 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 158 Average Difference: -0.195 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 151 Average Difference: 0.004 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 149 Average Difference: -0.126 +/- 0.479 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 122.754 1.392 RESID 387 (E): HA 4.439 4.439 4.598 -0.159 RESID 387 (E): C 176.100 176.100 176.600 -0.500 RESID 387 (E): CA 56.420 56.420 56.393 0.027 RESID 387 (E): CB 30.366 30.366 31.257 -0.891 RESID 387 (E): H 8.902 8.902 8.433 0.469 RESID 388 (S): N 117.607 117.607 120.396 -2.789 RESID 388 (S): HA 4.503 4.503 4.549 -0.046 RESID 388 (S): C 174.684 174.684 174.426 0.258 RESID 388 (S): CA 58.374 58.374 58.727 -0.353 RESID 388 (S): CB 63.849 63.849 62.774 1.075 RESID 388 (S): H 8.613 8.613 8.699 -0.086 RESID 389 (S): N 117.752 117.752 115.188 2.564 RESID 389 (S): HA 4.511 4.511 4.583 -0.072 RESID 389 (S): C 174.805 174.805 173.793 1.012 RESID 389 (S): CA 58.504 58.504 57.295 1.209 RESID 389 (S): CB 63.758 63.758 63.520 0.238 RESID 389 (S): H 8.508 8.508 7.845 0.663 RESID 390 (S): N 117.479 117.479 119.003 -1.524 RESID 390 (S): HA 4.469 4.469 4.344 0.125 RESID 390 (S): C 174.484 174.484 175.226 -0.742 RESID 390 (S): CA 58.619 58.619 59.166 -0.547 RESID 390 (S): CB 63.764 63.764 63.159 0.605 RESID 390 (S): H 8.398 8.398 7.873 0.525 RESID 391 (E): N 122.274 122.274 126.829 -4.555 RESID 391 (E): HA 4.309 4.309 4.593 -0.284 RESID 391 (E): C 176.260 176.260 175.871 0.389 RESID 391 (E): CA 56.530 56.530 55.563 0.967 RESID 391 (E): CB 30.322 30.322 30.395 -0.073 RESID 391 (E): H 8.305 8.305 8.292 0.013 RESID 392 (Q): N 121.310 121.310 118.911 2.399 RESID 392 (Q): HA 4.315 4.315 4.398 -0.083 RESID 392 (Q): C 175.092 175.092 175.056 0.036 RESID 392 (Q): CA 55.606 55.606 55.470 0.136 RESID 392 (Q): CB 29.730 29.730 29.575 0.155 RESID 392 (Q): H 8.355 8.355 8.323 0.032 RESID 393 (K): N 123.136 123.136 120.606 2.530 RESID 393 (K): HA 4.156 4.156 4.577 -0.421 RESID 393 (K): C 173.491 173.491 174.663 -1.172 RESID 393 (K): CA 55.798 55.798 55.875 -0.077 RESID 393 (K): CB 33.717 33.717 33.889 -0.173 RESID 393 (K): H 8.124 8.124 8.224 -0.100 RESID 394 (F): N 121.590 121.590 125.630 -4.040 RESID 394 (F): HA 4.305 4.305 4.584 -0.279 RESID 394 (F): C 174.274 174.274 173.997 0.277 RESID 394 (F): CA 56.506 56.506 57.009 -0.503 RESID 394 (F): CB 41.095 41.095 40.526 0.569 RESID 394 (F): H 7.698 7.698 8.521 -0.823 RESID 395 (Y): N 125.520 125.520 120.096 5.424 RESID 395 (Y): HA 4.599 4.599 4.713 -0.114 RESID 395 (Y): C 175.771 175.771 175.529 0.242 RESID 395 (Y): CA 56.834 56.834 55.233 1.601 RESID 395 (Y): CB 39.240 39.240 39.947 -0.707 RESID 395 (Y): H 8.392 8.392 7.654 0.738 RESID 396 (N): N 119.959 119.959 118.092 1.867 RESID 396 (N): HA 4.844 4.844 4.871 -0.027 RESID 396 (N): C 175.695 175.695 173.460 2.235 RESID 396 (N): CA 55.267 55.267 53.409 1.858 RESID 396 (N): CB 38.726 38.726 41.491 -2.765 RESID 396 (N): H 8.698 8.698 8.821 -0.123 RESID 397 (F): N 108.003 108.003 111.147 -3.144 RESID 397 (F): HA 5.835 5.835 4.844 0.991 RESID 397 (F): C 171.769 171.769 172.650 -0.881 RESID 397 (F): CA 55.640 55.640 55.916 -0.276 RESID 397 (F): CB 41.175 41.175 40.692 0.483 RESID 397 (F): H 6.945 6.945 7.314 -0.369 RESID 398 (V): N 116.859 116.859 120.916 -4.057 RESID 398 (V): HA 4.632 4.632 4.048 0.584 RESID 398 (V): C 173.392 173.392 175.179 -1.787 RESID 398 (V): CA 58.524 58.524 59.464 -0.940 RESID 398 (V): CB 34.191 34.191 32.869 1.322 RESID 398 (V): H 8.248 8.248 8.607 -0.359 RESID 399 (I): N 126.593 126.593 130.445 -3.852 RESID 399 (I): HA 4.669 4.669 4.476 0.194 RESID 399 (I): C 174.745 174.745 175.633 -0.888 RESID 399 (I): CA 60.413 60.413 60.411 0.002 RESID 399 (I): CB 39.068 39.068 37.533 1.535 RESID 399 (I): H 8.813 8.813 8.010 0.803 RESID 400 (L): N 131.458 131.458 130.128 1.330 RESID 400 (L): HA 5.461 5.461 4.771 0.690 RESID 400 (L): C 175.546 175.546 175.418 0.128 RESID 400 (L): CA 54.141 54.141 53.918 0.223 RESID 400 (L): CB 42.434 42.434 40.559 1.875 RESID 400 (L): H 9.646 9.646 8.361 1.285 RESID 401 (H): N 115.280 115.280 118.761 -3.481 RESID 401 (H): HA 5.315 5.315 4.135 1.180 RESID 401 (H): C 173.824 173.824 172.761 1.063 RESID 401 (H): CA 53.036 53.036 54.361 -1.325 RESID 401 (H): CB 34.520 34.520 32.068 2.452 RESID 401 (H): H 7.941 7.941 8.158 -0.217 RESID 402 (A): N 124.127 124.127 123.395 0.732 RESID 402 (A): HA 4.716 4.716 4.457 0.259 RESID 402 (A): C 181.612 181.612 176.895 4.717 RESID 402 (A): CA 51.171 51.171 52.426 -1.255 RESID 402 (A): CB 19.500 19.500 20.229 -0.729 RESID 402 (A): H 9.537 9.537 8.930 0.607 RESID 403 (R): N 131.985 131.985 119.120 12.865 RESID 403 (R): HA 4.060 4.060 4.312 -0.252 RESID 403 (R): C 178.742 178.742 176.677 2.065 RESID 403 (R): CA 60.863 60.863 57.764 3.099 RESID 403 (R): CB 29.463 29.463 30.095 -0.631 RESID 403 (R): H 10.351 10.351 8.988 1.363 RESID 404 (A): N 119.191 119.191 119.002 0.189 RESID 404 (A): HA 4.234 4.234 4.519 -0.285 RESID 404 (A): C 177.719 177.719 176.691 1.028 RESID 404 (A): CA 54.034 54.034 52.306 1.728 RESID 404 (A): CB 18.781 18.781 18.313 0.468 RESID 404 (A): H 8.993 8.993 8.222 0.771 RESID 405 (D): N 113.590 113.590 119.839 -6.249 RESID 405 (D): HA 4.993 4.993 4.947 0.046 RESID 405 (D): C 176.722 176.722 175.634 1.088 RESID 405 (D): CA 53.385 53.385 53.931 -0.546 RESID 405 (D): CB 42.861 42.861 41.227 1.634 RESID 405 (D): H 7.682 7.682 8.194 -0.512 RESID 406 (E): N 122.708 122.708 121.841 0.867 RESID 406 (E): HA 3.070 3.070 3.853 -0.782 RESID 406 (E): C 176.516 176.516 177.518 -1.002 RESID 406 (E): CA 60.631 60.631 60.387 0.244 RESID 406 (E): CB 29.773 29.773 29.938 -0.165 RESID 406 (E): H 7.718 7.718 8.321 -0.603 RESID 407 (H): N 114.383 114.383 118.694 -4.311 RESID 407 (H): HA 4.240 4.240 4.229 0.011 RESID 407 (H): C 177.423 177.423 177.297 0.126 RESID 407 (H): CA 59.169 59.169 58.510 0.659 RESID 407 (H): CB 27.784 27.784 28.284 -0.500 RESID 407 (H): H 8.968 8.968 8.843 0.125 RESID 408 (I): N 120.740 120.740 120.276 0.464 RESID 408 (I): HA 3.497 3.497 3.334 0.163 RESID 408 (I): C 176.712 176.712 177.840 -1.128 RESID 408 (I): CA 64.645 64.645 63.816 0.829 RESID 408 (I): CB 38.068 38.068 36.896 1.172 RESID 408 (I): H 6.892 6.892 7.515 -0.623 RESID 409 (A): N 120.791 120.791 122.178 -1.387 RESID 409 (A): HA 3.476 3.476 3.724 -0.248 RESID 409 (A): C 178.342 178.342 179.475 -1.133 RESID 409 (A): CA 55.587 55.587 54.977 0.610 RESID 409 (A): CB 17.885 17.885 17.673 0.212 RESID 409 (A): H 7.699 7.699 7.526 0.173 RESID 410 (L): N 115.828 115.828 116.337 -0.509 RESID 410 (L): HA 3.834 3.834 3.843 -0.009 RESID 410 (L): C 178.629 178.629 178.867 -0.238 RESID 410 (L): CA 57.982 57.982 57.570 0.412 RESID 410 (L): CB 41.298 41.298 41.000 0.298 RESID 410 (L): H 7.881 7.881 8.352 -0.471 RESID 411 (R): N 121.230 121.230 118.412 2.818 RESID 411 (R): HA 3.942 3.942 4.110 -0.168 RESID 411 (R): C 179.847 179.847 178.206 1.641 RESID 411 (R): CA 59.838 59.838 58.887 0.951 RESID 411 (R): CB 28.825 28.825 30.260 -1.435 RESID 411 (R): H 7.399 7.399 7.315 0.084 RESID 412 (V): N 120.426 120.426 120.935 -0.509 RESID 412 (V): HA 3.306 3.306 3.624 -0.318 RESID 412 (V): C 176.961 176.961 177.529 -0.568 RESID 412 (V): CA 67.037 67.037 66.552 0.485 RESID 412 (V): CB 31.334 31.334 31.530 -0.196 RESID 412 (V): H 8.680 8.680 8.152 0.528 RESID 413 (R): N 120.592 120.592 118.771 1.821 RESID 413 (R): HA 3.837 3.837 4.148 -0.311 RESID 413 (R): C 177.859 177.859 179.733 -1.874 RESID 413 (R): CA 60.723 60.723 59.518 1.205 RESID 413 (R): CB 29.767 29.767 29.542 0.225 RESID 413 (R): H 8.419 8.419 8.453 -0.034 RESID 414 (E): N 116.197 116.197 119.369 -3.172 RESID 414 (E): HA 4.001 4.001 4.493 -0.492 RESID 414 (E): C 178.769 178.769 178.336 0.433 RESID 414 (E): CA 59.263 59.263 58.913 0.350 RESID 414 (E): CB 29.323 29.323 29.480 -0.157 RESID 414 (E): H 7.851 7.851 7.735 0.116 RESID 415 (K): N 122.677 122.677 119.742 2.935 RESID 415 (K): HA 4.190 4.190 4.040 0.150 RESID 415 (K): C 178.257 178.257 179.628 -1.371 RESID 415 (K): CA 59.027 59.027 58.805 0.222 RESID 415 (K): CB 32.981 32.981 32.127 0.854 RESID 415 (K): H 8.252 8.252 7.588 0.664 RESID 416 (L): N 118.059 118.059 118.945 -0.886 RESID 416 (L): HA 3.821 3.821 3.854 -0.033 RESID 416 (L): C 179.178 179.178 178.406 0.772 RESID 416 (L): CA 58.437 58.437 58.842 -0.405 RESID 416 (L): CB 41.014 41.014 41.192 -0.178 RESID 416 (L): H 8.532 8.532 8.737 -0.205 RESID 417 (E): N 118.026 118.026 118.055 -0.029 RESID 417 (E): HA 4.326 4.326 4.221 0.105 RESID 417 (E): C 181.541 181.541 178.493 3.048 RESID 417 (E): CA 59.090 59.090 59.088 0.002 RESID 417 (E): CB 28.687 28.687 29.121 -0.434 RESID 417 (E): H 8.027 8.027 8.013 0.014 RESID 418 (A): N 124.542 124.542 121.133 3.409 RESID 418 (A): HA 4.220 4.220 4.130 0.090 RESID 418 (A): C 179.875 179.875 179.443 0.432 RESID 418 (A): CA 54.715 54.715 54.449 0.266 RESID 418 (A): CB 17.771 17.771 18.571 -0.800 RESID 418 (A): H 8.332 8.332 7.895 0.437 RESID 419 (L): N 118.734 118.734 117.130 1.604 RESID 419 (L): HA 4.334 4.334 3.970 0.364 RESID 419 (L): C 176.606 176.606 177.995 -1.389 RESID 419 (L): CA 55.011 55.011 56.761 -1.750 RESID 419 (L): CB 41.788 41.788 42.243 -0.455 RESID 419 (L): H 7.810 7.810 7.824 -0.014 RESID 420 (G): N 105.310 105.310 103.408 1.902 RESID 420 (G): C 173.651 173.651 173.791 -0.140 RESID 420 (G): CA 45.299 45.299 45.308 -0.009 RESID 420 (G): H 7.686 7.686 7.954 -0.268 RESID 421 (V): N 123.290 123.290 124.337 -1.047 RESID 421 (V): HA 4.430 4.430 3.975 0.455 RESID 421 (V): CA 59.185 59.185 60.898 -1.713 RESID 421 (V): CB 30.438 30.438 31.576 -1.138 RESID 421 (V): H 8.047 8.047 8.002 0.045 RESID 422 (P): HA 4.546 4.546 4.689 -0.143 RESID 422 (P): C 176.327 176.327 176.936 -0.609 RESID 422 (P): CA 62.616 62.616 62.362 0.254 RESID 422 (P): CB 33.257 33.257 33.075 0.182 RESID 423 (D): N 112.147 112.147 116.394 -4.247 RESID 423 (D): HA 4.371 4.371 4.488 -0.117 RESID 423 (D): C 175.129 175.129 177.557 -2.428 RESID 423 (D): CA 55.186 55.186 56.139 -0.953 RESID 423 (D): CB 38.969 38.969 40.907 -1.938 RESID 423 (D): H 8.587 8.587 8.546 0.041 RESID 424 (G): N 106.024 106.024 109.019 -2.995 RESID 424 (G): C 173.482 173.482 172.452 1.030 RESID 424 (G): CA 42.862 42.862 44.574 -1.712 RESID 424 (G): H 8.351 8.351 8.293 0.058 RESID 425 (A): N 118.974 118.974 120.915 -1.941 RESID 425 (A): HA 4.432 4.432 4.107 0.325 RESID 425 (A): C 176.170 176.170 174.429 1.741 RESID 425 (A): CA 50.699 50.699 51.511 -0.812 RESID 425 (A): CB 21.805 21.805 18.754 3.051 RESID 425 (A): H 7.132 7.132 6.774 0.358 RESID 426 (T): N 109.481 109.481 110.938 -1.457 RESID 426 (T): HA 5.010 5.010 4.566 0.444 RESID 426 (T): C 172.577 172.577 172.848 -0.271 RESID 426 (T): CA 60.184 60.184 61.495 -1.311 RESID 426 (T): CB 70.135 70.135 71.146 -1.011 RESID 426 (T): H 8.235 8.235 7.905 0.330 RESID 427 (F): N 120.512 120.512 123.218 -2.706 RESID 427 (F): HA 4.470 4.470 4.821 -0.351 RESID 427 (F): C 171.194 171.194 174.182 -2.988 RESID 427 (F): CA 58.832 58.832 56.028 2.804 RESID 427 (F): CB 42.270 42.270 43.164 -0.894 RESID 427 (F): H 9.062 9.062 8.405 0.657 RESID 428 (C): N 127.207 127.207 120.710 6.497 RESID 428 (C): HA 3.662 3.662 4.992 -1.330 RESID 428 (C): C 173.340 173.340 173.886 -0.546 RESID 428 (C): CA 56.585 56.585 56.806 -0.221 RESID 428 (C): CB 27.599 27.599 30.321 -2.722 RESID 428 (C): H 7.581 7.581 8.429 -0.848 RESID 429 (E): N 127.820 127.820 124.203 3.617 RESID 429 (E): HA 4.118 4.118 3.992 0.126 RESID 429 (E): C 174.812 174.812 176.102 -1.290 RESID 429 (E): CA 56.700 56.700 56.874 -0.174 RESID 429 (E): CB 29.864 29.864 30.195 -0.331 RESID 429 (E): H 8.567 8.567 8.438 0.129 RESID 430 (D): N 119.497 119.497 124.347 -4.850 RESID 430 (D): HA 4.537 4.537 4.300 0.237 RESID 430 (D): C 175.805 175.805 175.117 0.688 RESID 430 (D): CA 53.841 53.841 55.579 -1.738 RESID 430 (D): CB 41.126 41.126 40.540 0.586 RESID 430 (D): H 8.105 8.105 8.479 -0.374 RESID 431 (F): N 119.730 119.730 125.892 -6.162 RESID 431 (F): HA 4.534 4.534 4.588 -0.054 RESID 431 (F): C 174.990 174.990 174.739 0.251 RESID 431 (F): CA 57.977 57.977 56.219 1.758 RESID 431 (F): CB 39.428 39.428 38.828 0.600 RESID 431 (F): H 7.766 7.766 8.401 -0.635 RESID 432 (Q): N 120.736 120.736 119.422 1.314 RESID 432 (Q): HA 4.277 4.277 3.998 0.279 RESID 432 (Q): C 175.457 175.457 174.768 0.689 RESID 432 (Q): CA 55.952 55.952 56.770 -0.818 RESID 432 (Q): CB 29.511 29.511 27.445 2.066 RESID 432 (Q): H 8.176 8.176 8.815 -0.639 RESID 433 (V): N 120.168 120.168 112.925 7.243 RESID 433 (V): HA 4.023 4.023 3.869 0.154 RESID 433 (V): C 175.658 175.658 177.302 -1.644 RESID 433 (V): CA 62.211 62.211 61.624 0.587 RESID 433 (V): CB 32.768 32.768 31.832 0.936 RESID 433 (V): H 7.872 7.872 7.505 0.367 RESID 434 (H): N 122.265 122.265 118.010 4.255 RESID 434 (H): HA 4.768 4.768 4.309 0.459 RESID 434 (H): C 174.796 174.796 175.794 -0.998 RESID 434 (H): CA 55.152 55.152 57.555 -2.403 RESID 434 (H): CB 29.481 29.481 30.104 -0.623 RESID 434 (H): H 8.643 8.643 8.470 0.173 RESID 435 (G): N 110.149 110.149 106.288 3.861 RESID 435 (G): C 173.889 173.889 173.160 0.729 RESID 435 (G): CA 45.142 45.142 44.884 0.258 RESID 435 (G): H 8.512 8.512 7.051 1.461 RESID 436 (R): N 120.632 120.632 118.712 1.920 RESID 436 (R): HA 4.335 4.335 4.704 -0.369 RESID 436 (R): C 177.201 177.201 177.285 -0.084 RESID 436 (R): CA 56.625 56.625 55.967 0.658 RESID 436 (R): CB 30.504 30.504 29.602 0.901 RESID 436 (R): H 8.427 8.427 8.453 -0.026 RESID 437 (G): N 110.952 110.952 106.927 4.025 RESID 437 (G): C 174.365 174.365 175.026 -0.661 RESID 437 (G): CA 45.410 45.410 44.780 0.630 RESID 437 (G): H 8.701 8.701 8.434 0.267 RESID 438 (E): N 120.045 120.045 120.071 -0.026 RESID 438 (E): HA 4.304 4.304 4.244 0.060 RESID 438 (E): C 176.796 176.796 176.581 0.215 RESID 438 (E): CA 57.056 57.056 58.280 -1.224 RESID 438 (E): CB 30.216 30.216 29.896 0.320 RESID 438 (E): H 8.247 8.247 8.107 0.140 RESID 439 (L): N 120.676 120.676 115.190 5.486 RESID 439 (L): HA 4.421 4.421 4.742 -0.321 RESID 439 (L): C 177.683 177.683 177.354 0.329 RESID 439 (L): CA 54.883 54.883 53.350 1.533 RESID 439 (L): CB 42.792 42.792 44.279 -1.486 RESID 439 (L): H 8.301 8.301 7.375 0.926 RESID 440 (S): N 116.137 116.137 117.469 -1.332 RESID 440 (S): HA 4.330 4.330 4.108 0.222 RESID 440 (S): C 174.741 174.741 174.214 0.527 RESID 440 (S): CA 60.261 60.261 61.342 -1.081 RESID 440 (S): CB 64.570 64.570 63.747 0.823 RESID 440 (S): H 9.072 9.072 8.921 0.151 RESID 441 (C): HA 3.796 3.796 4.659 -0.863 RESID 441 (C): CA 55.121 55.121 57.595 -2.474 RESID 442 (L): HA 3.204 3.204 4.520 -1.316 RESID 442 (L): C 177.954 177.954 177.662 0.292 RESID 442 (L): CA 57.904 57.904 58.010 -0.106 RESID 442 (L): CB 41.028 41.028 40.990 0.038 RESID 443 (Q): N 118.090 118.090 115.781 2.309 RESID 443 (Q): HA 3.545 3.545 4.019 -0.474 RESID 443 (Q): C 177.125 177.125 177.063 0.062 RESID 443 (Q): CA 59.295 59.295 57.755 1.540 RESID 443 (Q): CB 28.633 28.633 27.528 1.105 RESID 443 (Q): H 8.701 8.701 8.521 0.180 RESID 444 (D): N 117.663 117.663 121.144 -3.481 RESID 444 (D): HA 4.385 4.385 4.206 0.179 RESID 444 (D): C 178.250 178.250 176.555 1.695 RESID 444 (D): CA 57.248 57.248 56.607 0.641 RESID 444 (D): CB 41.193 41.193 40.828 0.365 RESID 444 (D): H 7.381 7.381 8.245 -0.864 RESID 445 (A): N 120.878 120.878 120.799 0.079 RESID 445 (A): HA 3.790 3.790 4.288 -0.498 RESID 445 (A): C 178.530 178.530 178.797 -0.267 RESID 445 (A): CA 55.093 55.093 54.029 1.064 RESID 445 (A): CB 17.210 17.210 18.799 -1.589 RESID 445 (A): H 7.408 7.408 7.260 0.148 RESID 446 (I): N 117.251 117.251 118.476 -1.225 RESID 446 (I): HA 3.580 3.580 3.711 -0.131 RESID 446 (I): C 178.093 178.093 176.925 1.168 RESID 446 (I): CA 63.818 63.818 64.218 -0.400 RESID 446 (I): CB 37.530 37.530 38.186 -0.656 RESID 446 (I): H 7.985 7.985 7.238 0.747 RESID 447 (D): N 118.338 118.338 118.828 -0.490 RESID 447 (D): HA 4.395 4.395 4.352 0.043 RESID 447 (D): C 177.383 177.383 177.346 0.037 RESID 447 (D): CA 56.603 56.603 55.665 0.938 RESID 447 (D): CB 40.505 40.505 40.423 0.082 RESID 447 (D): H 8.539 8.539 7.545 0.994 RESID 448 (H): N 112.392 112.392 119.467 -7.075 RESID 448 (H): HA 4.630 4.630 4.431 0.199 RESID 448 (H): C 171.362 171.362 175.544 -4.182 RESID 448 (H): CA 55.707 55.707 57.559 -1.852 RESID 448 (H): CB 28.505 28.505 29.634 -1.129 RESID 448 (H): H 7.422 7.422 7.963 -0.541 RESID 449 (S): N 111.448 111.448 113.090 -1.642 RESID 449 (S): HA 5.221 5.221 4.395 0.826 RESID 449 (S): C 174.161 174.161 174.530 -0.369 RESID 449 (S): CA 56.680 56.680 57.300 -0.620 RESID 449 (S): CB 66.508 66.508 65.208 1.300 RESID 449 (S): H 6.954 6.954 7.568 -0.614 RESID 450 (A): N 123.672 123.672 126.535 -2.863 RESID 450 (A): HA 4.237 4.237 4.049 0.188 RESID 450 (A): C 176.909 176.909 177.193 -0.284 RESID 450 (A): CA 54.355 54.355 53.847 0.508 RESID 450 (A): CB 19.101 19.101 19.487 -0.386 RESID 450 (A): H 7.874 7.874 8.681 -0.807 RESID 451 (F): N 112.470 112.470 115.925 -3.455 RESID 451 (F): HA 5.155 5.155 4.629 0.526 RESID 451 (F): C 174.385 174.385 175.130 -0.745 RESID 451 (F): CA 57.285 57.285 56.909 0.376 RESID 451 (F): CB 43.405 43.405 40.972 2.433 RESID 451 (F): H 7.393 7.393 8.060 -0.667 RESID 452 (I): N 122.539 122.539 122.897 -0.358 RESID 452 (I): HA 4.682 4.682 4.119 0.563 RESID 452 (I): C 174.010 174.010 175.133 -1.123 RESID 452 (I): CA 59.149 59.149 60.747 -1.598 RESID 452 (I): CB 39.219 39.219 37.671 1.548 RESID 452 (I): H 9.134 9.134 9.044 0.090 RESID 453 (I): N 127.025 127.025 128.284 -1.259 RESID 453 (I): HA 5.154 5.154 4.867 0.287 RESID 453 (I): C 174.996 174.996 175.025 -0.029 RESID 453 (I): CA 59.263 59.263 60.337 -1.073 RESID 453 (I): CB 39.141 39.141 40.663 -1.522 RESID 453 (I): H 9.503 9.503 8.299 1.204 RESID 454 (L): N 126.225 126.225 128.658 -2.433 RESID 454 (L): HA 4.603 4.603 4.738 -0.135 RESID 454 (L): C 174.221 174.221 176.032 -1.811 RESID 454 (L): CA 53.036 53.036 52.871 0.165 RESID 454 (L): CB 42.323 42.323 41.432 0.891 RESID 454 (L): H 8.369 8.369 9.046 -0.676 RESID 455 (L): N 125.659 125.659 128.114 -2.455 RESID 455 (L): HA 4.484 4.484 4.387 0.097 RESID 455 (L): C 173.203 173.203 175.625 -2.422 RESID 455 (L): CA 54.758 54.758 54.132 0.626 RESID 455 (L): CB 41.497 41.497 41.431 0.066 RESID 455 (L): H 7.591 7.591 8.285 -0.694 RESID 456 (L): N 126.964 126.964 126.545 0.419 RESID 456 (L): HA 4.137 4.137 4.461 -0.324 RESID 456 (L): C 174.980 174.980 176.570 -1.590 RESID 456 (L): CA 56.301 56.301 55.372 0.929 RESID 456 (L): CB 41.287 41.287 40.027 1.260 RESID 456 (L): H 8.626 8.626 8.871 -0.245 RESID 457 (T): N 112.944 112.944 112.179 0.765 RESID 457 (T): HA 4.732 4.732 4.853 -0.121 RESID 457 (T): C 176.340 176.340 175.941 0.399 RESID 457 (T): CA 59.673 59.673 59.915 -0.242 RESID 457 (T): CB 72.992 72.992 72.462 0.530 RESID 457 (T): H 7.172 7.172 8.263 -1.091 RESID 458 (S): N 114.953 114.953 120.865 -5.912 RESID 458 (S): HA 4.427 4.427 4.255 0.172 RESID 458 (S): C 174.864 174.864 175.685 -0.821 RESID 458 (S): CA 60.852 60.852 61.020 -0.168 RESID 458 (S): CB 63.075 63.075 63.153 -0.078 RESID 458 (S): H 9.180 9.180 9.160 0.020 RESID 459 (N): N 116.690 116.690 118.156 -1.466 RESID 459 (N): HA 4.802 4.802 4.815 -0.013 RESID 459 (N): C 173.978 173.978 174.873 -0.895 RESID 459 (N): CA 53.906 53.906 54.056 -0.151 RESID 459 (N): CB 39.680 39.680 39.286 0.394 RESID 459 (N): H 8.755 8.755 8.276 0.479 RESID 460 (F): N 122.883 122.883 119.282 3.601 RESID 460 (F): HA 4.590 4.590 4.700 -0.110 RESID 460 (F): C 173.986 173.986 173.845 0.141 RESID 460 (F): CA 57.737 57.737 56.179 1.558 RESID 460 (F): CB 42.103 42.103 42.103 0.000 RESID 460 (F): H 7.585 7.585 8.045 -0.460 RESID 461 (D): HA 4.668 4.668 4.602 0.066 RESID 461 (D): C 175.420 175.420 175.003 0.417 RESID 461 (D): CA 52.128 52.128 52.228 -0.100 RESID 461 (D): CB 39.880 39.880 42.640 -2.760 RESID 462 (C): N 126.268 126.268 119.740 6.528 RESID 462 (C): HA 3.866 3.866 4.526 -0.660 RESID 462 (C): C 175.322 175.322 176.218 -0.896 RESID 462 (C): CA 62.349 62.349 60.702 1.647 RESID 462 (C): CB 27.376 27.376 29.035 -1.659 RESID 462 (C): H 8.550 8.550 8.582 -0.032 RESID 463 (R): N 119.481 119.481 121.029 -1.548 RESID 463 (R): HA 3.810 3.810 3.931 -0.121 RESID 463 (R): C 178.671 178.671 178.257 0.414 RESID 463 (R): CA 60.125 60.125 59.932 0.193 RESID 463 (R): CB 29.937 29.937 29.259 0.678 RESID 463 (R): H 8.365 8.365 8.408 -0.043 RESID 464 (L): N 120.291 120.291 118.981 1.310 RESID 464 (L): HA 4.116 4.116 4.104 0.012 RESID 464 (L): C 179.247 179.247 178.356 0.891 RESID 464 (L): CA 57.489 57.489 58.459 -0.970 RESID 464 (L): CB 41.993 41.993 41.224 0.769 RESID 464 (L): H 7.805 7.805 8.126 -0.321 RESID 465 (S): N 113.466 113.466 114.667 -1.201 RESID 465 (S): HA 4.251 4.251 4.094 0.157 RESID 465 (S): C 176.518 176.518 176.940 -0.422 RESID 465 (S): CA 62.493 62.493 61.455 1.038 RESID 465 (S): CB 63.303 63.303 62.898 0.405 RESID 465 (S): H 7.802 7.802 7.676 0.126 RESID 466 (L): N 119.694 119.694 122.282 -2.588 RESID 466 (L): HA 4.001 4.001 4.085 -0.084 RESID 466 (L): C 178.781 178.781 178.615 0.166 RESID 466 (L): CA 58.052 58.052 57.334 0.718 RESID 466 (L): CB 41.918 41.918 40.970 0.948 RESID 466 (L): H 8.595 8.595 8.538 0.057 RESID 467 (H): N 117.017 117.017 118.294 -1.277 RESID 467 (H): HA 4.422 4.422 4.433 -0.011 RESID 467 (H): C 177.523 177.523 176.991 0.532 RESID 467 (H): CA 59.525 59.525 58.450 1.075 RESID 467 (H): CB 28.590 28.590 30.161 -1.571 RESID 467 (H): H 7.743 7.743 8.569 -0.826 RESID 468 (Q): N 118.167 118.167 119.338 -1.171 RESID 468 (Q): HA 3.981 3.981 3.836 0.145 RESID 468 (Q): C 179.384 179.384 178.105 1.279 RESID 468 (Q): CA 59.157 59.157 58.731 0.426 RESID 468 (Q): CB 28.533 28.533 28.941 -0.408 RESID 468 (Q): H 8.420 8.420 8.295 0.125 RESID 469 (V): N 120.824 120.824 120.329 0.495 RESID 469 (V): HA 3.463 3.463 3.529 -0.066 RESID 469 (V): C 177.180 177.180 177.167 0.013 RESID 469 (V): CA 66.848 66.848 66.581 0.267 RESID 469 (V): CB 31.971 31.971 31.792 0.179 RESID 469 (V): H 8.845 8.845 8.500 0.345 RESID 470 (N): N 117.970 117.970 116.727 1.243 RESID 470 (N): HA 4.413 4.413 4.377 0.036 RESID 470 (N): C 178.126 178.126 177.416 0.710 RESID 470 (N): CA 56.565 56.565 56.285 0.280 RESID 470 (N): CB 38.097 38.097 38.466 -0.369 RESID 470 (N): H 8.542 8.542 7.660 0.882 RESID 471 (Q): N 118.154 118.154 119.292 -1.138 RESID 471 (Q): HA 3.966 3.966 3.953 0.013 RESID 471 (Q): C 178.467 178.467 178.326 0.141 RESID 471 (Q): CA 58.794 58.794 58.714 0.080 RESID 471 (Q): CB 28.663 28.663 28.352 0.311 RESID 471 (Q): H 8.019 8.019 7.656 0.363 RESID 472 (A): N 121.731 121.731 121.602 0.129 RESID 472 (A): HA 4.361 4.361 3.952 0.409 RESID 472 (A): C 180.088 180.088 179.636 0.452 RESID 472 (A): CA 54.335 54.335 54.782 -0.447 RESID 472 (A): CB 18.402 18.402 18.224 0.178 RESID 472 (A): H 7.899 7.899 8.466 -0.567 RESID 473 (M): N 116.582 116.582 118.580 -1.998 RESID 473 (M): HA 4.202 4.202 3.952 0.250 RESID 473 (M): C 177.580 177.580 179.311 -1.731 RESID 473 (M): CA 58.135 58.135 59.344 -1.209 RESID 473 (M): CB 33.074 33.074 32.794 0.280 RESID 473 (M): H 8.282 8.282 8.225 0.057 RESID 474 (M): N 116.477 116.477 115.956 0.521 RESID 474 (M): HA 4.367 4.367 4.195 0.172 RESID 474 (M): C 177.172 177.172 177.308 -0.136 RESID 474 (M): CA 56.718 56.718 58.168 -1.450 RESID 474 (M): CB 32.286 32.286 31.928 0.358 RESID 474 (M): H 7.767 7.767 8.101 -0.334 RESID 475 (S): N 113.601 113.601 113.807 -0.206 RESID 475 (S): HA 4.364 4.364 4.377 -0.013 RESID 475 (S): C 174.095 174.095 174.319 -0.224 RESID 475 (S): CA 59.427 59.427 59.667 -0.240 RESID 475 (S): CB 63.546 63.546 63.558 -0.012 RESID 475 (S): H 7.724 7.724 7.479 0.245 RESID 476 (N): N 119.377 119.377 118.790 0.587 RESID 476 (N): HA 4.771 4.771 4.856 -0.085 RESID 476 (N): C 175.523 175.523 174.220 1.303 RESID 476 (N): CA 52.976 52.976 52.837 0.139 RESID 476 (N): CB 38.831 38.831 38.582 0.249 RESID 476 (N): H 7.751 7.751 8.027 -0.276 RESID 477 (L): N 122.218 122.218 122.433 -0.215 RESID 477 (L): HA 4.229 4.229 4.510 -0.281 RESID 477 (L): C 178.368 178.368 177.869 0.499 RESID 477 (L): CA 56.784 56.784 55.882 0.902 RESID 477 (L): CB 41.917 41.917 42.462 -0.545 RESID 477 (L): H 8.473 8.473 8.267 0.206 RESID 478 (T): N 110.640 110.640 114.371 -3.731 RESID 478 (T): HA 4.305 4.305 4.173 0.132 RESID 478 (T): C 174.848 174.848 175.381 -0.533 RESID 478 (T): CA 62.686 62.686 63.246 -0.560 RESID 478 (T): CB 69.360 69.360 68.266 1.094 RESID 478 (T): H 8.094 8.094 8.193 -0.099 RESID 479 (R): N 121.396 121.396 117.440 3.956 RESID 479 (R): HA 4.350 4.350 4.844 -0.494 RESID 479 (R): C 175.894 175.894 177.411 -1.517 RESID 479 (R): CA 56.119 56.119 57.178 -1.059 RESID 479 (R): CB 30.491 30.491 31.106 -0.615 RESID 479 (R): H 7.856 7.856 7.877 -0.021 RESID 480 (Q): N 120.474 120.474 117.742 2.732 RESID 480 (Q): HA 4.344 4.344 4.335 0.009 RESID 480 (Q): C 176.391 176.391 176.734 -0.343 RESID 480 (Q): CA 56.185 56.185 55.716 0.469 RESID 480 (Q): CB 29.389 29.389 30.501 -1.112 RESID 480 (Q): H 8.300 8.300 7.988 0.312 RESID 481 (G): N 109.316 109.316 111.555 -2.239 RESID 481 (G): C 173.483 173.483 174.425 -0.942 RESID 481 (G): CA 45.150 45.150 46.233 -1.083 RESID 481 (G): H 8.432 8.432 7.811 0.621 RESID 482 (S): N 116.049 116.049 116.397 -0.348 RESID 482 (S): HA 4.809 4.809 4.764 0.045 RESID 482 (S): CA 56.710 56.710 55.273 1.438 RESID 482 (S): CB 63.840 63.840 64.622 -0.782 RESID 482 (S): H 8.136 8.136 8.183 -0.047 RESID 483 (P): HA 4.457 4.457 4.433 0.024 RESID 483 (P): C 176.685 176.685 176.122 0.563 RESID 483 (P): CA 64.404 64.404 63.388 1.016 RESID 483 (P): CB 31.819 31.819 31.878 -0.059 RESID 484 (D): N 116.015 116.015 115.669 0.346 RESID 484 (D): HA 4.684 4.684 4.597 0.087 RESID 484 (D): C 176.477 176.477 175.376 1.101 RESID 484 (D): CA 54.486 54.486 53.261 1.225 RESID 484 (D): CB 40.090 40.090 38.952 1.138 RESID 484 (D): H 8.215 8.215 8.195 0.020 RESID 485 (C): N 114.917 114.917 114.391 0.526 RESID 485 (C): HA 4.764 4.764 4.928 -0.164 RESID 485 (C): C 172.623 172.623 173.616 -0.993 RESID 485 (C): CA 58.736 58.736 56.931 1.805 RESID 485 (C): CB 28.711 28.711 28.070 0.641 RESID 485 (C): H 7.875 7.875 7.466 0.409 RESID 486 (V): N 122.703 122.703 122.693 0.010 RESID 486 (V): HA 4.885 4.885 4.704 0.181 RESID 486 (V): C 174.671 174.671 174.779 -0.108 RESID 486 (V): CA 62.191 62.191 61.913 0.279 RESID 486 (V): CB 31.878 31.878 33.655 -1.777 RESID 486 (V): H 7.775 7.775 7.623 0.152 RESID 487 (I): N 127.073 127.073 124.870 2.203 RESID 487 (I): HA 5.020 5.020 4.710 0.310 RESID 487 (I): CA 56.763 56.763 57.305 -0.542 RESID 487 (I): CB 40.430 40.430 39.130 1.300 RESID 487 (I): H 9.441 9.441 9.176 0.265 RESID 488 (P): HA 4.798 4.798 5.020 -0.222 RESID 488 (P): C 174.156 174.156 176.374 -2.218 RESID 488 (P): CA 62.663 62.663 62.106 0.557 RESID 488 (P): CB 32.733 32.733 30.273 2.461 RESID 489 (F): N 128.443 128.443 126.773 1.670 RESID 489 (F): HA 5.295 5.295 4.595 0.700 RESID 489 (F): C 173.121 173.121 174.614 -1.493 RESID 489 (F): CA 55.966 55.966 58.271 -2.305 RESID 489 (F): CB 44.840 44.840 42.434 2.406 RESID 489 (F): H 9.412 9.412 8.912 0.500 RESID 490 (L): N 131.955 131.955 123.117 8.838 RESID 490 (L): HA 5.329 5.329 5.158 0.171 RESID 490 (L): C 172.959 172.959 173.819 -0.860 RESID 490 (L): CA 50.978 50.978 51.292 -0.314 RESID 490 (L): CB 43.677 43.677 44.736 -1.059 RESID 490 (L): H 8.632 8.632 7.109 1.523 RESID 491 (P): HA 5.309 5.309 4.693 0.616 RESID 491 (P): C 177.377 177.377 177.663 -0.286 RESID 491 (P): CA 61.775 61.775 62.126 -0.351 RESID 491 (P): CB 32.699 32.699 33.223 -0.524 RESID 492 (L): N 118.486 118.486 123.676 -5.190 RESID 492 (L): HA 2.917 2.917 4.121 -1.204 RESID 492 (L): C 178.113 178.113 178.277 -0.164 RESID 492 (L): CA 57.082 57.082 57.671 -0.589 RESID 492 (L): CB 42.076 42.076 40.750 1.326 RESID 492 (L): H 7.964 7.964 8.475 -0.511 RESID 493 (E): N 115.754 115.754 117.640 -1.886 RESID 493 (E): HA 3.953 3.953 4.197 -0.244 RESID 493 (E): C 177.226 177.226 176.568 0.658 RESID 493 (E): CA 59.863 59.863 58.069 1.794 RESID 493 (E): CB 29.576 29.576 29.723 -0.147 RESID 493 (E): H 10.158 10.158 8.502 1.656 RESID 494 (S): N 114.896 114.896 112.931 1.965 RESID 494 (S): HA 4.887 4.887 4.945 -0.058 RESID 494 (S): C 172.574 172.574 172.881 -0.307 RESID 494 (S): CA 56.566 56.566 57.359 -0.793 RESID 494 (S): CB 65.456 65.456 66.696 -1.240 RESID 494 (S): H 8.004 8.004 7.985 0.019 RESID 495 (S): N 116.610 116.610 114.325 2.285 RESID 495 (S): HA 4.900 4.900 4.931 -0.031 RESID 495 (S): CA 55.233 55.233 54.834 0.399 RESID 495 (S): CB 64.160 64.160 64.838 -0.678 RESID 495 (S): H 8.408 8.408 7.928 0.480 RESID 496 (P): HA 4.085 4.085 4.487 -0.402 RESID 496 (P): C 177.827 177.827 177.806 0.021 RESID 496 (P): CA 65.064 65.064 65.083 -0.019 RESID 496 (P): CB 31.532 31.532 31.746 -0.214 RESID 497 (A): N 118.439 118.439 120.446 -2.007 RESID 497 (A): HA 4.222 4.222 4.210 0.012 RESID 497 (A): C 178.406 178.406 178.348 0.058 RESID 497 (A): CA 53.478 53.478 54.079 -0.601 RESID 497 (A): CB 18.556 18.556 18.288 0.268 RESID 497 (A): H 7.847 7.847 8.102 -0.255 RESID 498 (Q): N 115.038 115.038 115.775 -0.737 RESID 498 (Q): HA 4.253 4.253 4.224 0.029 RESID 498 (Q): C 176.017 176.017 176.267 -0.250 RESID 498 (Q): CA 56.201 56.201 56.302 -0.101 RESID 498 (Q): CB 29.422 29.422 28.978 0.444 RESID 498 (Q): H 7.731 7.731 7.557 0.174 RESID 499 (L): N 118.979 118.979 119.905 -0.926 RESID 499 (L): HA 4.456 4.456 4.486 -0.030 RESID 499 (L): C 176.893 176.893 176.696 0.197 RESID 499 (L): CA 53.915 53.915 53.801 0.114 RESID 499 (L): CB 41.798 41.798 42.717 -0.919 RESID 499 (L): H 7.309 7.309 7.465 -0.156 RESID 500 (S): N 117.969 117.969 114.647 3.322 RESID 500 (S): HA 4.476 4.476 4.356 0.120 RESID 500 (S): C 176.276 176.276 176.150 0.126 RESID 500 (S): CA 58.151 58.151 58.554 -0.403 RESID 500 (S): CB 64.215 64.215 64.171 0.044 RESID 500 (S): H 8.594 8.594 8.473 0.121 RESID 501 (S): N 119.474 119.474 117.503 1.971 RESID 501 (S): HA 4.262 4.262 4.285 -0.023 RESID 501 (S): C 176.280 176.280 175.159 1.121 RESID 501 (S): CA 61.372 61.372 60.285 1.087 RESID 501 (S): CB 62.704 62.704 62.742 -0.038 RESID 501 (S): H 9.124 9.124 8.903 0.221 RESID 502 (D): N 120.361 120.361 120.024 0.337 RESID 502 (D): HA 4.545 4.545 4.579 -0.034 RESID 502 (D): C 177.585 177.585 178.266 -0.681 RESID 502 (D): CA 56.055 56.055 56.353 -0.298 RESID 502 (D): CB 40.505 40.505 40.301 0.204 RESID 502 (D): H 8.519 8.519 8.444 0.075 RESID 503 (T): N 116.891 116.891 117.634 -0.743 RESID 503 (T): HA 3.865 3.865 3.873 -0.008 RESID 503 (T): C 175.374 175.374 176.020 -0.646 RESID 503 (T): CA 66.725 66.725 66.023 0.702 RESID 503 (T): CB 68.424 68.424 68.081 0.343 RESID 503 (T): H 7.943 7.943 7.644 0.299 RESID 504 (A): N 122.073 122.073 122.185 -0.112 RESID 504 (A): HA 3.913 3.913 3.969 -0.056 RESID 504 (A): C 180.589 180.589 179.562 1.027 RESID 504 (A): CA 55.519 55.519 54.941 0.578 RESID 504 (A): CB 17.798 17.798 18.052 -0.254 RESID 504 (A): H 8.339 8.339 8.196 0.143 RESID 505 (S): N 112.529 112.529 113.791 -1.262 RESID 505 (S): HA 4.264 4.264 4.333 -0.069 RESID 505 (S): C 177.262 177.262 176.947 0.315 RESID 505 (S): CA 61.102 61.102 61.489 -0.387 RESID 505 (S): CB 62.834 62.834 63.082 -0.248 RESID 505 (S): H 8.028 8.028 8.018 0.010 RESID 506 (L): N 122.315 122.315 121.581 0.734 RESID 506 (L): HA 4.179 4.179 4.131 0.048 RESID 506 (L): C 178.247 178.247 177.168 1.079 RESID 506 (L): CA 57.170 57.170 57.631 -0.461 RESID 506 (L): CB 42.410 42.410 42.316 0.094 RESID 506 (L): H 7.914 7.914 8.020 -0.106 RESID 507 (L): N 113.786 113.786 111.434 2.352 RESID 507 (L): HA 4.388 4.388 4.771 -0.383 RESID 507 (L): C 176.983 176.983 177.075 -0.092 RESID 507 (L): CA 53.773 53.773 53.208 0.565 RESID 507 (L): CB 41.377 41.377 41.521 -0.144 RESID 507 (L): H 7.535 7.535 7.790 -0.255 RESID 508 (S): N 114.943 114.943 117.271 -2.328 RESID 508 (S): HA 4.172 4.172 4.283 -0.111 RESID 508 (S): C 175.612 175.612 176.009 -0.397 RESID 508 (S): CA 60.682 60.682 61.043 -0.361 RESID 508 (S): CB 63.232 63.232 63.244 -0.012 RESID 508 (S): H 7.294 7.294 7.552 -0.258 RESID 509 (G): N 112.678 112.678 107.468 5.210 RESID 509 (G): C 173.877 173.877 174.222 -0.345 RESID 509 (G): CA 45.151 45.151 45.115 0.036 RESID 509 (G): H 8.852 8.852 8.628 0.224 RESID 510 (L): N 119.823 119.823 120.874 -1.051 RESID 510 (L): HA 4.765 4.765 4.193 0.572 RESID 510 (L): C 177.267 177.267 176.641 0.626 RESID 510 (L): CA 53.729 53.729 55.457 -1.728 RESID 510 (L): CB 42.739 42.739 42.389 0.350 RESID 510 (L): H 7.665 7.665 7.341 0.324 RESID 511 (V): N 125.049 125.049 119.984 5.065 RESID 511 (V): HA 3.855 3.855 4.217 -0.362 RESID 511 (V): C 174.073 174.073 174.594 -0.521 RESID 511 (V): CA 63.436 63.436 60.755 2.681 RESID 511 (V): CB 31.604 31.604 31.728 -0.124 RESID 511 (V): H 8.984 8.984 8.535 0.449 RESID 512 (R): N 122.701 122.701 126.913 -4.212 RESID 512 (R): HA 4.843 4.843 4.184 0.659 RESID 512 (R): C 176.203 176.203 175.567 0.636 RESID 512 (R): CA 54.550 54.550 56.491 -1.941 RESID 512 (R): CB 32.540 32.540 29.680 2.860 RESID 512 (R): H 8.019 8.019 8.336 -0.317 RESID 513 (L): N 123.391 123.391 129.518 -6.127 RESID 513 (L): HA 4.516 4.516 4.313 0.203 RESID 513 (L): C 173.815 173.815 175.160 -1.345 RESID 513 (L): CA 53.633 53.633 54.858 -1.226 RESID 513 (L): CB 44.462 44.462 43.303 1.159 RESID 513 (L): H 8.517 8.517 8.688 -0.171 RESID 514 (D): N 122.790 122.790 123.539 -0.749 RESID 514 (D): HA 4.848 4.848 4.457 0.391 RESID 514 (D): C 176.629 176.629 174.584 2.045 RESID 514 (D): CA 52.123 52.123 52.450 -0.327 RESID 514 (D): CB 41.785 41.785 44.078 -2.293 RESID 514 (D): H 8.688 8.688 8.131 0.557 RESID 515 (E): N 128.436 128.436 118.703 9.733 RESID 515 (E): HA 2.750 2.750 3.806 -1.056 RESID 515 (E): C 176.209 176.209 176.915 -0.706 RESID 515 (E): CA 56.896 56.896 56.104 0.792 RESID 515 (E): CB 30.960 30.960 31.155 -0.195 RESID 515 (E): H 8.598 8.598 7.500 1.098 RESID 516 (H): N 110.701 110.701 115.415 -4.714 RESID 516 (H): HA 4.081 4.081 4.669 -0.588 RESID 516 (H): C 175.565 175.565 175.298 0.267 RESID 516 (H): CA 56.858 56.858 55.581 1.276 RESID 516 (H): CB 27.897 27.897 29.746 -1.849 RESID 516 (H): H 8.553 8.553 7.735 0.818 RESID 517 (S): N 112.045 112.045 115.916 -3.871 RESID 517 (S): HA 4.308 4.308 4.459 -0.151 RESID 517 (S): C 177.157 177.157 175.523 1.634 RESID 517 (S): CA 58.186 58.186 58.722 -0.536 RESID 517 (S): CB 63.986 63.986 63.990 -0.004 RESID 517 (S): H 7.512 7.512 7.893 -0.381 RESID 518 (Q): N 127.884 127.884 124.517 3.367 RESID 518 (Q): HA 4.297 4.297 4.301 -0.004 RESID 518 (Q): C 177.235 177.235 176.238 0.997 RESID 518 (Q): CA 58.422 58.422 57.565 0.857 RESID 518 (Q): CB 28.735 28.735 28.819 -0.084 RESID 518 (Q): H 9.310 9.310 8.808 0.502 RESID 519 (I): N 111.667 111.667 117.551 -5.884 RESID 519 (I): HA 4.798 4.798 4.157 0.641 RESID 519 (I): C 175.253 175.253 176.471 -1.218 RESID 519 (I): CA 60.200 60.200 61.644 -1.444 RESID 519 (I): CB 38.015 38.015 37.900 0.115 RESID 519 (I): H 7.921 7.921 7.702 0.219 RESID 520 (F): N 121.682 121.682 122.693 -1.011 RESID 520 (F): HA 4.072 4.072 3.941 0.131 RESID 520 (F): C 175.723 175.723 176.137 -0.414 RESID 520 (F): CA 61.984 61.984 60.600 1.384 RESID 520 (F): CB 39.425 39.425 38.251 1.174 RESID 520 (F): H 7.367 7.367 7.501 -0.134 RESID 521 (A): N 118.619 118.619 121.986 -3.367 RESID 521 (A): HA 3.617 3.617 3.402 0.215 RESID 521 (A): C 180.586 180.586 179.541 1.045 RESID 521 (A): CA 55.880 55.880 55.014 0.866 RESID 521 (A): CB 17.752 17.752 17.893 -0.141 RESID 521 (A): H 8.944 8.944 8.506 0.438 RESID 522 (R): N 119.417 119.417 117.707 1.710 RESID 522 (R): HA 4.070 4.070 4.116 -0.046 RESID 522 (R): C 178.525 178.525 178.157 0.368 RESID 522 (R): CA 58.514 58.514 58.094 0.420 RESID 522 (R): CB 29.929 29.929 29.844 0.085 RESID 522 (R): H 7.688 7.688 8.348 -0.660 RESID 523 (K): N 120.201 120.201 119.260 0.941 RESID 523 (K): HA 3.998 3.998 4.175 -0.177 RESID 523 (K): C 180.766 180.766 178.576 2.190 RESID 523 (K): CA 59.113 59.113 58.060 1.053 RESID 523 (K): CB 31.681 31.681 32.495 -0.814 RESID 523 (K): H 8.144 8.144 7.581 0.563 RESID 524 (V): N 122.946 122.946 120.253 2.693 RESID 524 (V): HA 3.206 3.206 3.881 -0.675 RESID 524 (V): C 177.447 177.447 177.147 0.300 RESID 524 (V): CA 67.707 67.707 65.035 2.672 RESID 524 (V): CB 31.564 31.564 31.645 -0.081 RESID 524 (V): H 8.499 8.499 8.248 0.251 RESID 525 (A): N 121.366 121.366 119.124 2.242 RESID 525 (A): HA 4.059 4.059 4.216 -0.157 RESID 525 (A): C 179.495 179.495 177.363 2.132 RESID 525 (A): CA 54.805 54.805 53.891 0.914 RESID 525 (A): CB 17.868 17.868 18.286 -0.418 RESID 525 (A): H 7.531 7.531 7.835 -0.304 RESID 526 (N): N 112.552 112.552 114.578 -2.026 RESID 526 (N): HA 4.485 4.485 4.731 -0.246 RESID 526 (N): C 176.029 176.029 176.341 -0.312 RESID 526 (N): CA 54.791 54.791 55.291 -0.500 RESID 526 (N): CB 39.349 39.349 39.478 -0.129 RESID 526 (N): H 7.811 7.811 7.428 0.383 RESID 527 (T): N 116.217 116.217 114.038 2.179 RESID 527 (T): HA 3.811 3.811 4.103 -0.292 RESID 527 (T): C 174.620 174.620 175.593 -0.973 RESID 527 (T): CA 65.862 65.862 63.929 1.933 RESID 527 (T): CB 69.388 69.388 69.284 0.104 RESID 527 (T): H 7.710 7.710 7.397 0.313 RESID 528 (F): N 119.741 119.741 122.363 -2.622 RESID 528 (F): HA 4.222 4.222 4.123 0.099 RESID 528 (F): C 174.476 174.476 175.066 -0.590 RESID 528 (F): CA 56.401 56.401 57.072 -0.671 RESID 528 (F): CB 37.728 37.728 36.549 1.179 RESID 528 (F): H 7.733 7.733 8.101 -0.368 RESID 529 (K): N 119.379 119.379 121.933 -2.554 RESID 529 (K): HA 4.604 4.604 4.396 0.208 RESID 529 (K): C 176.161 176.161 175.965 0.196 RESID 529 (K): CA 54.778 54.778 55.297 -0.519 RESID 529 (K): CB 32.836 32.836 32.091 0.745 RESID 529 (K): H 7.092 7.092 7.450 -0.358 RESID 530 (P): HA 4.332 4.332 4.425 -0.093 RESID 530 (P): C 178.716 178.716 176.858 1.858 RESID 530 (P): CA 66.015 66.015 64.906 1.109 RESID 530 (P): CB 32.163 32.163 31.551 0.612 RESID 531 (H): N 114.389 114.389 113.747 0.642 RESID 531 (H): HA 4.511 4.511 4.772 -0.261 RESID 531 (H): C 177.418 177.418 175.559 1.859 RESID 531 (H): CA 58.915 58.915 56.644 2.271 RESID 531 (H): CB 28.954 28.954 29.977 -1.023 RESID 531 (H): H 8.886 8.886 8.361 0.525 RESID 532 (R): N 120.008 120.008 120.184 -0.176 RESID 532 (R): HA 4.275 4.275 4.312 -0.037 RESID 532 (R): C 178.359 178.359 178.019 0.340 RESID 532 (R): CA 57.885 57.885 56.734 1.151 RESID 532 (R): CB 30.175 30.175 30.529 -0.354 RESID 532 (R): H 7.484 7.484 7.356 0.128 RESID 533 (L): N 119.739 119.739 119.350 0.389 RESID 533 (L): HA 4.155 4.155 4.159 -0.004 RESID 533 (L): C 179.339 179.339 178.837 0.502 RESID 533 (L): CA 57.764 57.764 58.081 -0.317 RESID 533 (L): CB 40.910 40.910 41.236 -0.326 RESID 533 (L): H 7.914 7.914 8.436 -0.522 RESID 534 (Q): N 118.297 118.297 116.422 1.875 RESID 534 (Q): HA 4.063 4.063 4.275 -0.212 RESID 534 (Q): C 178.342 178.342 178.246 0.096 RESID 534 (Q): CA 58.353 58.353 58.365 -0.012 RESID 534 (Q): CB 28.372 28.372 28.711 -0.339 RESID 534 (Q): H 8.500 8.500 8.231 0.269 RESID 535 (A): N 122.656 122.656 122.961 -0.305 RESID 535 (A): HA 4.228 4.228 4.124 0.104 RESID 535 (A): C 180.402 180.402 179.551 0.851 RESID 535 (A): CA 54.676 54.676 54.449 0.227 RESID 535 (A): CB 18.251 18.251 18.184 0.067 RESID 535 (A): H 7.927 7.927 7.654 0.273 RESID 536 (R): N 118.026 118.026 117.793 0.233 RESID 536 (R): HA 4.222 4.222 4.066 0.156 RESID 536 (R): C 178.212 178.212 178.124 0.088 RESID 536 (R): CA 57.615 57.615 58.746 -1.131 RESID 536 (R): CB 28.892 28.892 30.216 -1.324 RESID 536 (R): H 7.999 7.999 8.545 -0.546 RESID 537 (K): N 121.601 121.601 116.274 5.327 RESID 537 (K): HA 3.203 3.203 4.573 -1.370 RESID 537 (K): C 177.673 177.673 177.286 0.387 RESID 537 (K): CA 58.975 58.975 57.648 1.327 RESID 537 (K): CB 32.123 32.123 32.569 -0.446 RESID 537 (K): H 8.030 8.030 7.825 0.205 RESID 538 (A): N 121.203 121.203 122.573 -1.370 RESID 538 (A): HA 4.118 4.118 4.320 -0.202 RESID 538 (A): C 180.306 180.306 179.400 0.906 RESID 538 (A): CA 54.621 54.621 54.377 0.244 RESID 538 (A): CB 18.087 18.087 18.496 -0.409 RESID 538 (A): H 8.129 8.129 7.774 0.355 RESID 539 (M): N 117.981 117.981 115.333 2.648 RESID 539 (M): HA 4.247 4.247 4.474 -0.227 RESID 539 (M): C 177.675 177.675 177.979 -0.304 RESID 539 (M): CA 57.837 57.837 58.456 -0.619 RESID 539 (M): CB 32.607 32.607 32.600 0.007 RESID 539 (M): H 7.821 7.821 8.029 -0.208 RESID 540 (W): N 122.038 122.038 122.960 -0.922 RESID 540 (W): HA 4.392 4.392 4.549 -0.157 RESID 540 (W): C 177.624 177.624 177.231 0.393 RESID 540 (W): CA 60.142 60.142 58.830 1.312 RESID 540 (W): CB 28.595 28.595 28.731 -0.136 RESID 540 (W): H 7.884 7.884 8.335 -0.451 RESID 541 (R): N 119.798 119.798 117.595 2.203 RESID 541 (R): HA 3.493 3.493 4.152 -0.659 RESID 541 (R): C 177.930 177.930 177.973 -0.043 RESID 541 (R): CA 58.114 58.114 58.239 -0.126 RESID 541 (R): CB 30.185 30.185 29.540 0.645 RESID 541 (R): H 8.418 8.418 7.671 0.747 RESID 542 (K): N 119.514 119.514 120.155 -0.641 RESID 542 (K): HA 4.062 4.062 4.032 0.030 RESID 542 (K): C 178.340 178.340 177.789 0.551 RESID 542 (K): CA 58.531 58.531 59.555 -1.024 RESID 542 (K): CB 32.362 32.362 32.148 0.214 RESID 542 (K): H 7.761 7.761 8.286 -0.525 RESID 543 (E): N 119.434 119.434 120.171 -0.737 RESID 543 (E): HA 4.037 4.037 4.100 -0.063 RESID 543 (E): C 178.129 178.129 178.477 -0.348 RESID 543 (E): CA 58.090 58.090 58.809 -0.719 RESID 543 (E): CB 29.169 29.169 29.153 0.016 RESID 543 (E): H 7.951 7.951 8.243 -0.292 RESID 544 (Q): N 118.371 118.371 118.494 -0.123 RESID 544 (Q): HA 3.836 3.836 4.171 -0.335 RESID 544 (Q): C 177.303 177.303 177.070 0.233 RESID 544 (Q): CA 57.026 57.026 57.373 -0.347 RESID 544 (Q): CB 28.677 28.677 29.084 -0.407 RESID 544 (Q): H 8.034 8.034 7.968 0.066 N HA C CA CB H RESID 388 (S): -2.789 -0.046 0.258 -0.353 1.075 -0.086 RESID 389 (S): 2.564 -0.072 1.012 1.209 0.238 0.663 RESID 390 (S): -1.524 0.125 -0.742 -0.547 0.605 0.525 RESID 391 (E): -4.555 -0.284 0.389 0.967 -0.073 0.013 RESID 392 (Q): 2.399 -0.083 0.036 0.136 0.155 0.032 RESID 393 (K): 2.530 -0.421 -1.172 -0.077 -0.173 -0.100 RESID 394 (F): -4.040 -0.279 0.277 -0.503 0.569 -0.823 RESID 395 (Y): 5.424 -0.114 0.242 1.601 -0.707 0.738 RESID 396 (N): 1.867 -0.027 2.235 1.858 -2.765 -0.123 RESID 397 (F): -3.144 0.991 -0.881 -0.276 0.483 -0.369 RESID 398 (V): -4.057 0.584 -1.787 -0.940 1.322 -0.359 RESID 399 (I): -3.852 0.194 -0.888 0.002 1.535 0.803 RESID 400 (L): 1.330 0.690 0.128 0.223 1.875 1.285 RESID 401 (H): -3.481 1.180 1.063 -1.325 2.452 -0.217 RESID 402 (A): 0.732 0.259 4.717 -1.255 -0.729 0.607 RESID 403 (R): 12.865 -0.252 2.065 3.099 -0.631 1.363 RESID 404 (A): 0.189 -0.285 1.028 1.728 0.468 0.771 RESID 405 (D): -6.249 0.046 1.088 -0.546 1.634 -0.512 RESID 406 (E): 0.867 -0.782 -1.002 0.244 -0.165 -0.603 RESID 407 (H): -4.311 0.011 0.126 0.659 -0.500 0.125 RESID 408 (I): 0.464 0.163 -1.128 0.829 1.172 -0.623 RESID 409 (A): -1.387 -0.248 -1.133 0.610 0.212 0.173 RESID 410 (L): -0.509 -0.009 -0.238 0.412 0.298 -0.471 RESID 411 (R): 2.818 -0.168 1.641 0.951 -1.435 0.084 RESID 412 (V): -0.509 -0.318 -0.568 0.485 -0.196 0.528 RESID 413 (R): 1.821 -0.311 -1.874 1.205 0.225 -0.034 RESID 414 (E): -3.172 -0.492 0.433 0.350 -0.157 0.116 RESID 415 (K): 2.935 0.150 -1.371 0.222 0.854 0.664 RESID 416 (L): -0.886 -0.033 0.772 -0.405 -0.178 -0.205 RESID 417 (E): -0.029 0.105 3.048 0.002 -0.434 0.014 RESID 418 (A): 3.409 0.090 0.432 0.266 -0.800 0.437 RESID 419 (L): 1.604 0.364 -1.389 -1.750 -0.455 -0.014 RESID 420 (G): 1.902 ----- -0.140 -0.009 ----- -0.268 RESID 421 (V): -1.047 0.455 ----- -1.713 -1.138 0.045 RESID 422 (P): ----- -0.143 -0.609 0.254 0.182 ----- RESID 423 (D): -4.247 -0.117 -2.428 -0.953 -1.938 0.041 RESID 424 (G): -2.995 ----- 1.030 -1.712 ----- 0.058 RESID 425 (A): -1.941 0.325 1.741 -0.812 3.051 0.358 RESID 426 (T): -1.457 0.444 -0.271 -1.311 -1.011 0.330 RESID 427 (F): -2.706 -0.351 -2.988 2.804 -0.894 0.657 RESID 428 (C): 6.497 -1.330 -0.546 -0.221 -2.722 -0.848 RESID 429 (E): 3.617 0.126 -1.290 -0.174 -0.331 0.129 RESID 430 (D): -4.850 0.237 0.688 -1.738 0.586 -0.374 RESID 431 (F): -6.162 -0.054 0.251 1.758 0.600 -0.635 RESID 432 (Q): 1.314 0.279 0.689 -0.818 2.066 -0.639 RESID 433 (V): 7.243 0.154 -1.644 0.587 0.936 0.367 RESID 434 (H): 4.255 0.459 -0.998 -2.403 -0.623 0.173 RESID 435 (G): 3.861 ----- 0.729 0.258 ----- 1.461 RESID 436 (R): 1.920 -0.369 -0.084 0.658 0.901 -0.026 RESID 437 (G): 4.025 ----- -0.661 0.630 ----- 0.267 RESID 438 (E): -0.026 0.060 0.215 -1.224 0.320 0.140 RESID 439 (L): 5.486 -0.321 0.329 1.533 -1.486 0.926 RESID 440 (S): -1.332 0.222 0.527 -1.081 0.823 0.151 RESID 441 (C): ----- -0.863 ----- -2.474 ----- ----- RESID 442 (L): ----- -1.316 0.292 -0.106 0.038 ----- RESID 443 (Q): 2.309 -0.474 0.062 1.540 1.105 0.180 RESID 444 (D): -3.481 0.179 1.695 0.641 0.365 -0.864 RESID 445 (A): 0.079 -0.498 -0.267 1.064 -1.589 0.148 RESID 446 (I): -1.225 -0.131 1.168 -0.400 -0.656 0.747 RESID 447 (D): -0.490 0.043 0.037 0.938 0.082 0.994 RESID 448 (H): -7.075 0.199 -4.182 -1.852 -1.129 -0.541 RESID 449 (S): -1.642 0.826 -0.369 -0.620 1.300 -0.614 RESID 450 (A): -2.863 0.188 -0.284 0.508 -0.386 -0.807 RESID 451 (F): -3.455 0.526 -0.745 0.376 2.433 -0.667 RESID 452 (I): -0.358 0.563 -1.123 -1.598 1.548 0.090 RESID 453 (I): -1.259 0.287 -0.029 -1.073 -1.522 1.204 RESID 454 (L): -2.433 -0.135 -1.811 0.165 0.891 -0.676 RESID 455 (L): -2.455 0.097 -2.422 0.626 0.066 -0.694 RESID 456 (L): 0.419 -0.324 -1.590 0.929 1.260 -0.245 RESID 457 (T): 0.765 -0.121 0.399 -0.242 0.530 -1.091 RESID 458 (S): -5.912 0.172 -0.821 -0.168 -0.078 0.020 RESID 459 (N): -1.466 -0.013 -0.895 -0.151 0.394 0.479 RESID 460 (F): 3.601 -0.110 0.141 1.558 0.000 -0.460 RESID 461 (D): ----- 0.066 0.417 -0.100 -2.760 ----- RESID 462 (C): 6.528 -0.660 -0.896 1.647 -1.659 -0.032 RESID 463 (R): -1.548 -0.121 0.414 0.193 0.678 -0.043 RESID 464 (L): 1.310 0.012 0.891 -0.970 0.769 -0.321 RESID 465 (S): -1.201 0.157 -0.422 1.038 0.405 0.126 RESID 466 (L): -2.588 -0.084 0.166 0.718 0.948 0.057 RESID 467 (H): -1.277 -0.011 0.532 1.075 -1.571 -0.826 RESID 468 (Q): -1.171 0.145 1.279 0.426 -0.408 0.125 RESID 469 (V): 0.495 -0.066 0.013 0.267 0.179 0.345 RESID 470 (N): 1.243 0.036 0.710 0.280 -0.369 0.882 RESID 471 (Q): -1.138 0.013 0.141 0.080 0.311 0.363 RESID 472 (A): 0.129 0.409 0.452 -0.447 0.178 -0.567 RESID 473 (M): -1.998 0.250 -1.731 -1.209 0.280 0.057 RESID 474 (M): 0.521 0.172 -0.136 -1.450 0.358 -0.334 RESID 475 (S): -0.206 -0.013 -0.224 -0.240 -0.012 0.245 RESID 476 (N): 0.587 -0.085 1.303 0.139 0.249 -0.276 RESID 477 (L): -0.215 -0.281 0.499 0.902 -0.545 0.206 RESID 478 (T): -3.731 0.132 -0.533 -0.560 1.094 -0.099 RESID 479 (R): 3.956 -0.494 -1.517 -1.059 -0.615 -0.021 RESID 480 (Q): 2.732 0.009 -0.343 0.469 -1.112 0.312 RESID 481 (G): -2.239 ----- -0.942 -1.083 ----- 0.621 RESID 482 (S): -0.348 0.045 ----- 1.438 -0.782 -0.047 RESID 483 (P): ----- 0.024 0.563 1.016 -0.059 ----- RESID 484 (D): 0.346 0.087 1.101 1.225 1.138 0.020 RESID 485 (C): 0.526 -0.164 -0.993 1.805 0.641 0.409 RESID 486 (V): 0.010 0.181 -0.108 0.279 -1.777 0.152 RESID 487 (I): 2.203 0.310 ----- -0.542 1.300 0.265 RESID 488 (P): ----- -0.222 -2.218 0.557 2.461 ----- RESID 489 (F): 1.670 0.700 -1.493 -2.305 2.406 0.500 RESID 490 (L): 8.838 0.171 -0.860 -0.314 -1.059 1.523 RESID 491 (P): ----- 0.616 -0.286 -0.351 -0.524 ----- RESID 492 (L): -5.190 -1.204 -0.164 -0.589 1.326 -0.511 RESID 493 (E): -1.886 -0.244 0.658 1.794 -0.147 1.656 RESID 494 (S): 1.965 -0.058 -0.307 -0.793 -1.240 0.019 RESID 495 (S): 2.285 -0.031 ----- 0.399 -0.678 0.480 RESID 496 (P): ----- -0.402 0.021 -0.019 -0.214 ----- RESID 497 (A): -2.007 0.012 0.058 -0.601 0.268 -0.255 RESID 498 (Q): -0.737 0.029 -0.250 -0.101 0.444 0.174 RESID 499 (L): -0.926 -0.030 0.197 0.114 -0.919 -0.156 RESID 500 (S): 3.322 0.120 0.126 -0.403 0.044 0.121 RESID 501 (S): 1.971 -0.023 1.121 1.087 -0.038 0.221 RESID 502 (D): 0.337 -0.034 -0.681 -0.298 0.204 0.075 RESID 503 (T): -0.743 -0.008 -0.646 0.702 0.343 0.299 RESID 504 (A): -0.112 -0.056 1.027 0.578 -0.254 0.143 RESID 505 (S): -1.262 -0.069 0.315 -0.387 -0.248 0.010 RESID 506 (L): 0.734 0.048 1.079 -0.461 0.094 -0.106 RESID 507 (L): 2.352 -0.383 -0.092 0.565 -0.144 -0.255 RESID 508 (S): -2.328 -0.111 -0.397 -0.361 -0.012 -0.258 RESID 509 (G): 5.210 ----- -0.345 0.036 ----- 0.224 RESID 510 (L): -1.051 0.572 0.626 -1.728 0.350 0.324 RESID 511 (V): 5.065 -0.362 -0.521 2.681 -0.124 0.449 RESID 512 (R): -4.212 0.659 0.636 -1.941 2.860 -0.317 RESID 513 (L): -6.127 0.203 -1.345 -1.226 1.159 -0.171 RESID 514 (D): -0.749 0.391 2.045 -0.327 -2.293 0.557 RESID 515 (E): 9.733 -1.056 -0.706 0.792 -0.195 1.098 RESID 516 (H): -4.714 -0.588 0.267 1.276 -1.849 0.818 RESID 517 (S): -3.871 -0.151 1.634 -0.536 -0.004 -0.381 RESID 518 (Q): 3.367 -0.004 0.997 0.857 -0.084 0.502 RESID 519 (I): -5.884 0.641 -1.218 -1.444 0.115 0.219 RESID 520 (F): -1.011 0.131 -0.414 1.384 1.174 -0.134 RESID 521 (A): -3.367 0.215 1.045 0.866 -0.141 0.438 RESID 522 (R): 1.710 -0.046 0.368 0.420 0.085 -0.660 RESID 523 (K): 0.941 -0.177 2.190 1.053 -0.814 0.563 RESID 524 (V): 2.693 -0.675 0.300 2.672 -0.081 0.251 RESID 525 (A): 2.242 -0.157 2.132 0.914 -0.418 -0.304 RESID 526 (N): -2.026 -0.246 -0.312 -0.500 -0.129 0.383 RESID 527 (T): 2.179 -0.292 -0.973 1.933 0.104 0.313 RESID 528 (F): -2.622 0.099 -0.590 -0.671 1.179 -0.368 RESID 529 (K): -2.554 0.208 0.196 -0.519 0.745 -0.358 RESID 530 (P): ----- -0.093 1.858 1.109 0.612 ----- RESID 531 (H): 0.642 -0.261 1.859 2.271 -1.023 0.525 RESID 532 (R): -0.176 -0.037 0.340 1.151 -0.354 0.128 RESID 533 (L): 0.389 -0.004 0.502 -0.317 -0.326 -0.522 RESID 534 (Q): 1.875 -0.212 0.096 -0.012 -0.339 0.269 RESID 535 (A): -0.305 0.104 0.851 0.227 0.067 0.273 RESID 536 (R): 0.233 0.156 0.088 -1.131 -1.324 -0.546 RESID 537 (K): 5.327 -1.370 0.387 1.327 -0.446 0.205 RESID 538 (A): -1.370 -0.202 0.906 0.244 -0.409 0.355 RESID 539 (M): 2.648 -0.227 -0.304 -0.619 0.007 -0.208 RESID 540 (W): -0.922 -0.157 0.393 1.312 -0.136 -0.451 RESID 541 (R): 2.203 -0.659 -0.043 -0.126 0.645 0.747 RESID 542 (K): -0.641 0.030 0.551 -1.024 0.214 -0.525 RESID 543 (E): -0.737 -0.063 -0.348 -0.719 0.016 -0.292 RESID 544 (Q): -0.123 -0.335 0.233 -0.347 -0.407 0.066 DATA CS_STAT_INFO N RMS: 3.214 ppm Count: 149 Average Difference: -0.016 +/- 3.225 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 164 Average Difference: 0.030 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.132 ppm Count: 153 Average Difference: -0.009 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 158 Average Difference: -0.105 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 151 Average Difference: -0.042 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 149 Average Difference: -0.088 +/- 0.515 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 124.084 0.062 RESID 387 (E): HA 4.439 4.439 4.541 -0.102 RESID 387 (E): C 176.100 176.100 176.399 -0.299 RESID 387 (E): CA 56.420 56.420 55.597 0.823 RESID 387 (E): CB 30.366 30.366 31.164 -0.798 RESID 387 (E): H 8.902 8.902 8.571 0.331 RESID 388 (S): N 117.607 117.607 115.295 2.312 RESID 388 (S): HA 4.503 4.503 4.546 -0.043 RESID 388 (S): C 174.684 174.684 174.609 0.075 RESID 388 (S): CA 58.374 58.374 58.767 -0.393 RESID 388 (S): CB 63.849 63.849 63.084 0.765 RESID 388 (S): H 8.613 8.613 8.726 -0.113 RESID 389 (S): N 117.752 117.752 116.659 1.093 RESID 389 (S): HA 4.511 4.511 4.619 -0.108 RESID 389 (S): C 174.805 174.805 173.202 1.603 RESID 389 (S): CA 58.504 58.504 57.676 0.828 RESID 389 (S): CB 63.758 63.758 63.805 -0.047 RESID 389 (S): H 8.508 8.508 7.902 0.606 RESID 390 (S): N 117.479 117.479 118.369 -0.890 RESID 390 (S): HA 4.469 4.469 4.426 0.043 RESID 390 (S): C 174.484 174.484 175.114 -0.630 RESID 390 (S): CA 58.619 58.619 58.414 0.204 RESID 390 (S): CB 63.764 63.764 63.253 0.511 RESID 390 (S): H 8.398 8.398 7.766 0.632 RESID 391 (E): N 122.274 122.274 125.992 -3.718 RESID 391 (E): HA 4.309 4.309 4.493 -0.184 RESID 391 (E): C 176.260 176.260 175.565 0.695 RESID 391 (E): CA 56.530 56.530 56.052 0.478 RESID 391 (E): CB 30.322 30.322 30.423 -0.101 RESID 391 (E): H 8.305 8.305 8.519 -0.214 RESID 392 (Q): N 121.310 121.310 118.767 2.543 RESID 392 (Q): HA 4.315 4.315 4.348 -0.033 RESID 392 (Q): C 175.092 175.092 173.653 1.439 RESID 392 (Q): CA 55.606 55.606 54.990 0.616 RESID 392 (Q): CB 29.730 29.730 31.291 -1.562 RESID 392 (Q): H 8.355 8.355 8.305 0.050 RESID 393 (K): N 123.136 123.136 123.106 0.030 RESID 393 (K): HA 4.156 4.156 4.100 0.056 RESID 393 (K): C 173.491 173.491 175.337 -1.846 RESID 393 (K): CA 55.798 55.798 56.122 -0.324 RESID 393 (K): CB 33.717 33.717 31.834 1.883 RESID 393 (K): H 8.124 8.124 8.317 -0.193 RESID 394 (F): N 121.590 121.590 122.816 -1.226 RESID 394 (F): HA 4.305 4.305 4.440 -0.135 RESID 394 (F): C 174.274 174.274 173.464 0.810 RESID 394 (F): CA 56.506 56.506 56.088 0.418 RESID 394 (F): CB 41.095 41.095 40.808 0.287 RESID 394 (F): H 7.698 7.698 7.545 0.153 RESID 395 (Y): N 125.520 125.520 117.187 8.333 RESID 395 (Y): HA 4.599 4.599 5.003 -0.404 RESID 395 (Y): C 175.771 175.771 175.616 0.155 RESID 395 (Y): CA 56.834 56.834 55.717 1.117 RESID 395 (Y): CB 39.240 39.240 41.357 -2.117 RESID 395 (Y): H 8.392 8.392 8.696 -0.304 RESID 396 (N): N 119.959 119.959 118.184 1.775 RESID 396 (N): HA 4.844 4.844 4.965 -0.121 RESID 396 (N): C 175.695 175.695 173.564 2.131 RESID 396 (N): CA 55.267 55.267 53.480 1.787 RESID 396 (N): CB 38.726 38.726 41.589 -2.863 RESID 396 (N): H 8.698 8.698 8.951 -0.253 RESID 397 (F): N 108.003 108.003 111.088 -3.085 RESID 397 (F): HA 5.835 5.835 4.927 0.908 RESID 397 (F): C 171.769 171.769 173.273 -1.504 RESID 397 (F): CA 55.640 55.640 56.319 -0.679 RESID 397 (F): CB 41.175 41.175 40.436 0.739 RESID 397 (F): H 6.945 6.945 7.291 -0.346 RESID 398 (V): N 116.859 116.859 122.665 -5.806 RESID 398 (V): HA 4.632 4.632 4.064 0.568 RESID 398 (V): C 173.392 173.392 175.149 -1.757 RESID 398 (V): CA 58.524 58.524 61.000 -2.476 RESID 398 (V): CB 34.191 34.191 32.022 2.169 RESID 398 (V): H 8.248 8.248 8.781 -0.533 RESID 399 (I): N 126.593 126.593 131.371 -4.778 RESID 399 (I): HA 4.669 4.669 4.363 0.306 RESID 399 (I): C 174.745 174.745 175.594 -0.849 RESID 399 (I): CA 60.413 60.413 61.265 -0.852 RESID 399 (I): CB 39.068 39.068 37.204 1.864 RESID 399 (I): H 8.813 8.813 8.788 0.025 RESID 400 (L): N 131.458 131.458 129.992 1.466 RESID 400 (L): HA 5.461 5.461 4.766 0.695 RESID 400 (L): C 175.546 175.546 175.375 0.171 RESID 400 (L): CA 54.141 54.141 54.318 -0.177 RESID 400 (L): CB 42.434 42.434 41.510 0.924 RESID 400 (L): H 9.646 9.646 8.926 0.720 RESID 401 (H): N 115.280 115.280 119.541 -4.261 RESID 401 (H): HA 5.315 5.315 4.077 1.238 RESID 401 (H): C 173.824 173.824 173.121 0.703 RESID 401 (H): CA 53.036 53.036 53.221 -0.185 RESID 401 (H): CB 34.520 34.520 32.190 2.330 RESID 401 (H): H 7.941 7.941 8.083 -0.142 RESID 402 (A): N 124.127 124.127 122.411 1.716 RESID 402 (A): HA 4.716 4.716 4.414 0.302 RESID 402 (A): C 181.612 181.612 177.169 4.443 RESID 402 (A): CA 51.171 51.171 52.819 -1.648 RESID 402 (A): CB 19.500 19.500 19.750 -0.250 RESID 402 (A): H 9.537 9.537 8.716 0.821 RESID 403 (R): N 131.985 131.985 119.282 12.703 RESID 403 (R): HA 4.060 4.060 4.229 -0.169 RESID 403 (R): C 178.742 178.742 177.080 1.662 RESID 403 (R): CA 60.863 60.863 58.288 2.575 RESID 403 (R): CB 29.463 29.463 30.440 -0.977 RESID 403 (R): H 10.351 10.351 8.870 1.481 RESID 404 (A): N 119.191 119.191 119.666 -0.475 RESID 404 (A): HA 4.234 4.234 4.466 -0.232 RESID 404 (A): C 177.719 177.719 176.491 1.228 RESID 404 (A): CA 54.034 54.034 52.579 1.455 RESID 404 (A): CB 18.781 18.781 18.034 0.747 RESID 404 (A): H 8.993 8.993 8.241 0.752 RESID 405 (D): N 113.590 113.590 119.452 -5.862 RESID 405 (D): HA 4.993 4.993 4.748 0.245 RESID 405 (D): C 176.722 176.722 175.740 0.982 RESID 405 (D): CA 53.385 53.385 53.581 -0.196 RESID 405 (D): CB 42.861 42.861 40.732 2.129 RESID 405 (D): H 7.682 7.682 8.548 -0.866 RESID 406 (E): N 122.708 122.708 121.955 0.753 RESID 406 (E): HA 3.070 3.070 3.832 -0.762 RESID 406 (E): C 176.516 176.516 177.399 -0.883 RESID 406 (E): CA 60.631 60.631 60.383 0.248 RESID 406 (E): CB 29.773 29.773 29.891 -0.118 RESID 406 (E): H 7.718 7.718 7.877 -0.159 RESID 407 (H): N 114.383 114.383 116.701 -2.318 RESID 407 (H): HA 4.240 4.240 4.200 0.040 RESID 407 (H): C 177.423 177.423 177.233 0.190 RESID 407 (H): CA 59.169 59.169 58.794 0.374 RESID 407 (H): CB 27.784 27.784 27.758 0.026 RESID 407 (H): H 8.968 8.968 9.024 -0.056 RESID 408 (I): N 120.740 120.740 121.033 -0.293 RESID 408 (I): HA 3.497 3.497 3.362 0.135 RESID 408 (I): C 176.712 176.712 177.293 -0.581 RESID 408 (I): CA 64.645 64.645 63.920 0.725 RESID 408 (I): CB 38.068 38.068 37.311 0.757 RESID 408 (I): H 6.892 6.892 7.127 -0.235 RESID 409 (A): N 120.791 120.791 121.988 -1.197 RESID 409 (A): HA 3.476 3.476 3.731 -0.255 RESID 409 (A): C 178.342 178.342 179.525 -1.183 RESID 409 (A): CA 55.587 55.587 55.009 0.578 RESID 409 (A): CB 17.885 17.885 17.653 0.232 RESID 409 (A): H 7.699 7.699 7.394 0.305 RESID 410 (L): N 115.828 115.828 117.955 -2.127 RESID 410 (L): HA 3.834 3.834 3.863 -0.029 RESID 410 (L): C 178.629 178.629 179.322 -0.693 RESID 410 (L): CA 57.982 57.982 57.711 0.271 RESID 410 (L): CB 41.298 41.298 41.018 0.280 RESID 410 (L): H 7.881 7.881 8.331 -0.450 RESID 411 (R): N 121.230 121.230 118.879 2.351 RESID 411 (R): HA 3.942 3.942 4.136 -0.194 RESID 411 (R): C 179.847 179.847 178.465 1.382 RESID 411 (R): CA 59.838 59.838 59.078 0.760 RESID 411 (R): CB 28.825 28.825 30.290 -1.465 RESID 411 (R): H 7.399 7.399 7.798 -0.399 RESID 412 (V): N 120.426 120.426 120.882 -0.456 RESID 412 (V): HA 3.306 3.306 3.662 -0.356 RESID 412 (V): C 176.961 176.961 177.611 -0.650 RESID 412 (V): CA 67.037 67.037 66.232 0.805 RESID 412 (V): CB 31.334 31.334 31.544 -0.210 RESID 412 (V): H 8.680 8.680 8.163 0.517 RESID 413 (R): N 120.592 120.592 118.929 1.663 RESID 413 (R): HA 3.837 3.837 4.166 -0.329 RESID 413 (R): C 177.859 177.859 179.780 -1.921 RESID 413 (R): CA 60.723 60.723 59.421 1.302 RESID 413 (R): CB 29.767 29.767 29.532 0.235 RESID 413 (R): H 8.419 8.419 8.473 -0.054 RESID 414 (E): N 116.197 116.197 118.660 -2.463 RESID 414 (E): HA 4.001 4.001 4.290 -0.289 RESID 414 (E): C 178.769 178.769 178.344 0.425 RESID 414 (E): CA 59.263 59.263 58.586 0.678 RESID 414 (E): CB 29.323 29.323 29.252 0.071 RESID 414 (E): H 7.851 7.851 7.661 0.190 RESID 415 (K): N 122.677 122.677 120.058 2.619 RESID 415 (K): HA 4.190 4.190 4.047 0.143 RESID 415 (K): C 178.257 178.257 179.527 -1.270 RESID 415 (K): CA 59.027 59.027 58.725 0.302 RESID 415 (K): CB 32.981 32.981 32.184 0.797 RESID 415 (K): H 8.252 8.252 7.563 0.689 RESID 416 (L): N 118.059 118.059 118.665 -0.606 RESID 416 (L): HA 3.821 3.821 3.850 -0.029 RESID 416 (L): C 179.178 179.178 178.631 0.547 RESID 416 (L): CA 58.437 58.437 58.653 -0.216 RESID 416 (L): CB 41.014 41.014 41.270 -0.256 RESID 416 (L): H 8.532 8.532 8.736 -0.204 RESID 417 (E): N 118.026 118.026 118.424 -0.398 RESID 417 (E): HA 4.326 4.326 4.193 0.133 RESID 417 (E): C 181.541 181.541 178.694 2.847 RESID 417 (E): CA 59.090 59.090 59.055 0.035 RESID 417 (E): CB 28.687 28.687 29.076 -0.389 RESID 417 (E): H 8.027 8.027 8.078 -0.051 RESID 418 (A): N 124.542 124.542 120.674 3.868 RESID 418 (A): HA 4.220 4.220 4.087 0.133 RESID 418 (A): C 179.875 179.875 179.664 0.211 RESID 418 (A): CA 54.715 54.715 54.532 0.183 RESID 418 (A): CB 17.771 17.771 18.417 -0.646 RESID 418 (A): H 8.332 8.332 7.979 0.353 RESID 419 (L): N 118.734 118.734 116.468 2.266 RESID 419 (L): HA 4.334 4.334 4.022 0.312 RESID 419 (L): C 176.606 176.606 177.991 -1.385 RESID 419 (L): CA 55.011 55.011 56.567 -1.556 RESID 419 (L): CB 41.788 41.788 42.313 -0.525 RESID 419 (L): H 7.810 7.810 7.948 -0.138 RESID 420 (G): N 105.310 105.310 104.163 1.147 RESID 420 (G): C 173.651 173.651 173.653 -0.002 RESID 420 (G): CA 45.299 45.299 45.264 0.035 RESID 420 (G): H 7.686 7.686 7.834 -0.148 RESID 421 (V): N 123.290 123.290 123.381 -0.091 RESID 421 (V): HA 4.430 4.430 3.983 0.447 RESID 421 (V): CA 59.185 59.185 61.638 -2.453 RESID 421 (V): CB 30.438 30.438 32.614 -2.176 RESID 421 (V): H 8.047 8.047 8.038 0.009 RESID 422 (P): HA 4.546 4.546 4.597 -0.051 RESID 422 (P): C 176.327 176.327 177.080 -0.753 RESID 422 (P): CA 62.616 62.616 62.601 0.015 RESID 422 (P): CB 33.257 33.257 33.178 0.079 RESID 423 (D): N 112.147 112.147 118.779 -6.632 RESID 423 (D): HA 4.371 4.371 4.469 -0.098 RESID 423 (D): C 175.129 175.129 177.457 -2.328 RESID 423 (D): CA 55.186 55.186 57.053 -1.867 RESID 423 (D): CB 38.969 38.969 41.091 -2.122 RESID 423 (D): H 8.587 8.587 8.358 0.229 RESID 424 (G): N 106.024 106.024 107.134 -1.110 RESID 424 (G): C 173.482 173.482 172.444 1.038 RESID 424 (G): CA 42.862 42.862 44.726 -1.864 RESID 424 (G): H 8.351 8.351 8.263 0.088 RESID 425 (A): N 118.974 118.974 121.376 -2.402 RESID 425 (A): HA 4.432 4.432 4.195 0.237 RESID 425 (A): C 176.170 176.170 174.479 1.691 RESID 425 (A): CA 50.699 50.699 51.420 -0.721 RESID 425 (A): CB 21.805 21.805 18.932 2.873 RESID 425 (A): H 7.132 7.132 6.779 0.353 RESID 426 (T): N 109.481 109.481 109.978 -0.497 RESID 426 (T): HA 5.010 5.010 4.604 0.406 RESID 426 (T): C 172.577 172.577 172.666 -0.089 RESID 426 (T): CA 60.184 60.184 60.436 -0.252 RESID 426 (T): CB 70.135 70.135 71.215 -1.080 RESID 426 (T): H 8.235 8.235 8.019 0.216 RESID 427 (F): N 120.512 120.512 121.089 -0.577 RESID 427 (F): HA 4.470 4.470 4.805 -0.335 RESID 427 (F): C 171.194 171.194 172.913 -1.719 RESID 427 (F): CA 58.832 58.832 56.912 1.920 RESID 427 (F): CB 42.270 42.270 42.710 -0.440 RESID 427 (F): H 9.062 9.062 8.920 0.142 RESID 428 (C): N 127.207 127.207 122.531 4.676 RESID 428 (C): HA 3.662 3.662 5.056 -1.394 RESID 428 (C): C 173.340 173.340 174.012 -0.672 RESID 428 (C): CA 56.585 56.585 55.762 0.823 RESID 428 (C): CB 27.599 27.599 30.924 -3.325 RESID 428 (C): H 7.581 7.581 8.162 -0.581 RESID 429 (E): N 127.820 127.820 120.424 7.396 RESID 429 (E): HA 4.118 4.118 3.951 0.167 RESID 429 (E): C 174.812 174.812 176.416 -1.604 RESID 429 (E): CA 56.700 56.700 57.781 -1.081 RESID 429 (E): CB 29.864 29.864 30.081 -0.217 RESID 429 (E): H 8.567 8.567 8.351 0.216 RESID 430 (D): N 119.497 119.497 118.299 1.198 RESID 430 (D): HA 4.537 4.537 4.647 -0.110 RESID 430 (D): C 175.805 175.805 175.518 0.287 RESID 430 (D): CA 53.841 53.841 54.281 -0.440 RESID 430 (D): CB 41.126 41.126 40.809 0.317 RESID 430 (D): H 8.105 8.105 8.764 -0.659 RESID 431 (F): N 119.730 119.730 119.060 0.670 RESID 431 (F): HA 4.534 4.534 4.687 -0.153 RESID 431 (F): C 174.990 174.990 175.030 -0.040 RESID 431 (F): CA 57.977 57.977 57.923 0.054 RESID 431 (F): CB 39.428 39.428 39.451 -0.023 RESID 431 (F): H 7.766 7.766 7.969 -0.203 RESID 432 (Q): N 120.736 120.736 117.900 2.836 RESID 432 (Q): HA 4.277 4.277 4.403 -0.126 RESID 432 (Q): C 175.457 175.457 176.290 -0.833 RESID 432 (Q): CA 55.952 55.952 55.813 0.139 RESID 432 (Q): CB 29.511 29.511 29.691 -0.180 RESID 432 (Q): H 8.176 8.176 8.125 0.051 RESID 433 (V): N 120.168 120.168 119.206 0.962 RESID 433 (V): HA 4.023 4.023 4.056 -0.033 RESID 433 (V): C 175.658 175.658 176.212 -0.554 RESID 433 (V): CA 62.211 62.211 60.888 1.323 RESID 433 (V): CB 32.768 32.768 32.941 -0.173 RESID 433 (V): H 7.872 7.872 7.758 0.114 RESID 434 (H): N 122.265 122.265 118.820 3.445 RESID 434 (H): HA 4.768 4.768 4.307 0.461 RESID 434 (H): C 174.796 174.796 175.610 -0.814 RESID 434 (H): CA 55.152 55.152 56.377 -1.225 RESID 434 (H): CB 29.481 29.481 29.586 -0.105 RESID 434 (H): H 8.643 8.643 8.175 0.468 RESID 435 (G): N 110.149 110.149 107.837 2.312 RESID 435 (G): C 173.889 173.889 174.617 -0.728 RESID 435 (G): CA 45.142 45.142 45.334 -0.192 RESID 435 (G): H 8.512 8.512 7.918 0.594 RESID 436 (R): N 120.632 120.632 120.604 0.028 RESID 436 (R): HA 4.335 4.335 4.550 -0.215 RESID 436 (R): C 177.201 177.201 176.697 0.504 RESID 436 (R): CA 56.625 56.625 54.653 1.972 RESID 436 (R): CB 30.504 30.504 30.019 0.485 RESID 436 (R): H 8.427 8.427 8.181 0.246 RESID 437 (G): N 110.952 110.952 108.417 2.535 RESID 437 (G): C 174.365 174.365 174.687 -0.322 RESID 437 (G): CA 45.410 45.410 44.966 0.444 RESID 437 (G): H 8.701 8.701 8.213 0.488 RESID 438 (E): N 120.045 120.045 119.106 0.939 RESID 438 (E): HA 4.304 4.304 4.407 -0.103 RESID 438 (E): C 176.796 176.796 177.601 -0.805 RESID 438 (E): CA 57.056 57.056 57.564 -0.508 RESID 438 (E): CB 30.216 30.216 30.090 0.126 RESID 438 (E): H 8.247 8.247 8.779 -0.532 RESID 439 (L): N 120.676 120.676 117.256 3.420 RESID 439 (L): HA 4.421 4.421 4.697 -0.276 RESID 439 (L): C 177.683 177.683 177.117 0.566 RESID 439 (L): CA 54.883 54.883 53.759 1.124 RESID 439 (L): CB 42.792 42.792 43.678 -0.886 RESID 439 (L): H 8.301 8.301 7.497 0.804 RESID 440 (S): N 116.137 116.137 117.209 -1.072 RESID 440 (S): HA 4.330 4.330 4.177 0.153 RESID 440 (S): C 174.741 174.741 174.766 -0.025 RESID 440 (S): CA 60.261 60.261 60.187 0.074 RESID 440 (S): CB 64.570 64.570 63.625 0.945 RESID 440 (S): H 9.072 9.072 8.510 0.562 RESID 441 (C): HA 3.796 3.796 4.567 -0.771 RESID 441 (C): CA 55.121 55.121 57.947 -2.826 RESID 442 (L): HA 3.204 3.204 3.742 -0.538 RESID 442 (L): C 177.954 177.954 176.943 1.011 RESID 442 (L): CA 57.904 57.904 58.032 -0.128 RESID 442 (L): CB 41.028 41.028 42.082 -1.054 RESID 443 (Q): N 118.090 118.090 116.053 2.037 RESID 443 (Q): HA 3.545 3.545 4.244 -0.699 RESID 443 (Q): C 177.125 177.125 177.491 -0.366 RESID 443 (Q): CA 59.295 59.295 57.190 2.105 RESID 443 (Q): CB 28.633 28.633 28.504 0.129 RESID 443 (Q): H 8.701 8.701 8.310 0.391 RESID 444 (D): N 117.663 117.663 121.211 -3.548 RESID 444 (D): HA 4.385 4.385 4.765 -0.380 RESID 444 (D): C 178.250 178.250 176.582 1.668 RESID 444 (D): CA 57.248 57.248 56.013 1.235 RESID 444 (D): CB 41.193 41.193 41.061 0.132 RESID 444 (D): H 7.381 7.381 8.223 -0.842 RESID 445 (A): N 120.878 120.878 120.770 0.108 RESID 445 (A): HA 3.790 3.790 4.369 -0.579 RESID 445 (A): C 178.530 178.530 178.267 0.263 RESID 445 (A): CA 55.093 55.093 54.015 1.078 RESID 445 (A): CB 17.210 17.210 18.925 -1.715 RESID 445 (A): H 7.408 7.408 7.349 0.059 RESID 446 (I): N 117.251 117.251 117.488 -0.237 RESID 446 (I): HA 3.580 3.580 3.955 -0.375 RESID 446 (I): C 178.093 178.093 175.796 2.297 RESID 446 (I): CA 63.818 63.818 63.426 0.392 RESID 446 (I): CB 37.530 37.530 39.213 -1.683 RESID 446 (I): H 7.985 7.985 7.529 0.456 RESID 447 (D): N 118.338 118.338 116.434 1.904 RESID 447 (D): HA 4.395 4.395 4.636 -0.241 RESID 447 (D): C 177.383 177.383 177.175 0.208 RESID 447 (D): CA 56.603 56.603 55.310 1.293 RESID 447 (D): CB 40.505 40.505 41.686 -1.181 RESID 447 (D): H 8.539 8.539 7.515 1.024 RESID 448 (H): N 112.392 112.392 119.907 -7.515 RESID 448 (H): HA 4.630 4.630 4.629 0.001 RESID 448 (H): C 171.362 171.362 173.461 -2.099 RESID 448 (H): CA 55.707 55.707 56.944 -1.237 RESID 448 (H): CB 28.505 28.505 30.051 -1.546 RESID 448 (H): H 7.422 7.422 8.222 -0.800 RESID 449 (S): N 111.448 111.448 110.531 0.917 RESID 449 (S): HA 5.221 5.221 4.993 0.228 RESID 449 (S): C 174.161 174.161 173.699 0.462 RESID 449 (S): CA 56.680 56.680 56.566 0.114 RESID 449 (S): CB 66.508 66.508 65.514 0.994 RESID 449 (S): H 6.954 6.954 7.297 -0.343 RESID 450 (A): N 123.672 123.672 128.842 -5.170 RESID 450 (A): HA 4.237 4.237 3.868 0.369 RESID 450 (A): C 176.909 176.909 176.534 0.375 RESID 450 (A): CA 54.355 54.355 54.420 -0.065 RESID 450 (A): CB 19.101 19.101 19.092 0.009 RESID 450 (A): H 7.874 7.874 8.477 -0.603 RESID 451 (F): N 112.470 112.470 113.785 -1.315 RESID 451 (F): HA 5.155 5.155 4.866 0.289 RESID 451 (F): C 174.385 174.385 174.725 -0.340 RESID 451 (F): CA 57.285 57.285 55.765 1.520 RESID 451 (F): CB 43.405 43.405 41.743 1.662 RESID 451 (F): H 7.393 7.393 8.070 -0.677 RESID 452 (I): N 122.539 122.539 122.660 -0.121 RESID 452 (I): HA 4.682 4.682 4.347 0.335 RESID 452 (I): C 174.010 174.010 174.950 -0.940 RESID 452 (I): CA 59.149 59.149 60.632 -1.482 RESID 452 (I): CB 39.219 39.219 37.627 1.592 RESID 452 (I): H 9.134 9.134 9.186 -0.052 RESID 453 (I): N 127.025 127.025 128.878 -1.853 RESID 453 (I): HA 5.154 5.154 4.683 0.471 RESID 453 (I): C 174.996 174.996 175.118 -0.122 RESID 453 (I): CA 59.263 59.263 60.283 -1.020 RESID 453 (I): CB 39.141 39.141 39.969 -0.828 RESID 453 (I): H 9.503 9.503 8.275 1.228 RESID 454 (L): N 126.225 126.225 129.449 -3.224 RESID 454 (L): HA 4.603 4.603 4.678 -0.075 RESID 454 (L): C 174.221 174.221 176.282 -2.061 RESID 454 (L): CA 53.036 53.036 53.327 -0.291 RESID 454 (L): CB 42.323 42.323 40.831 1.492 RESID 454 (L): H 8.369 8.369 8.470 -0.101 RESID 455 (L): N 125.659 125.659 128.048 -2.389 RESID 455 (L): HA 4.484 4.484 4.407 0.077 RESID 455 (L): C 173.203 173.203 175.489 -2.286 RESID 455 (L): CA 54.758 54.758 54.141 0.617 RESID 455 (L): CB 41.497 41.497 41.159 0.338 RESID 455 (L): H 7.591 7.591 8.538 -0.947 RESID 456 (L): N 126.964 126.964 126.220 0.744 RESID 456 (L): HA 4.137 4.137 4.463 -0.326 RESID 456 (L): C 174.980 174.980 176.421 -1.441 RESID 456 (L): CA 56.301 56.301 55.487 0.814 RESID 456 (L): CB 41.287 41.287 39.939 1.348 RESID 456 (L): H 8.626 8.626 8.410 0.216 RESID 457 (T): N 112.944 112.944 112.157 0.787 RESID 457 (T): HA 4.732 4.732 4.838 -0.106 RESID 457 (T): C 176.340 176.340 175.683 0.657 RESID 457 (T): CA 59.673 59.673 59.924 -0.251 RESID 457 (T): CB 72.992 72.992 72.338 0.654 RESID 457 (T): H 7.172 7.172 8.267 -1.095 RESID 458 (S): N 114.953 114.953 119.235 -4.282 RESID 458 (S): HA 4.427 4.427 4.349 0.078 RESID 458 (S): C 174.864 174.864 175.197 -0.333 RESID 458 (S): CA 60.852 60.852 61.285 -0.433 RESID 458 (S): CB 63.075 63.075 63.085 -0.010 RESID 458 (S): H 9.180 9.180 8.834 0.346 RESID 459 (N): N 116.690 116.690 117.781 -1.091 RESID 459 (N): HA 4.802 4.802 4.880 -0.078 RESID 459 (N): C 173.978 173.978 174.467 -0.489 RESID 459 (N): CA 53.906 53.906 53.838 0.068 RESID 459 (N): CB 39.680 39.680 39.459 0.221 RESID 459 (N): H 8.755 8.755 8.184 0.571 RESID 460 (F): N 122.883 122.883 118.510 4.373 RESID 460 (F): HA 4.590 4.590 4.700 -0.110 RESID 460 (F): C 173.986 173.986 174.244 -0.258 RESID 460 (F): CA 57.737 57.737 56.313 1.424 RESID 460 (F): CB 42.103 42.103 42.186 -0.083 RESID 460 (F): H 7.585 7.585 7.952 -0.367 RESID 461 (D): HA 4.668 4.668 4.760 -0.092 RESID 461 (D): C 175.420 175.420 175.478 -0.058 RESID 461 (D): CA 52.128 52.128 52.803 -0.675 RESID 461 (D): CB 39.880 39.880 43.386 -3.506 RESID 462 (C): N 126.268 126.268 120.028 6.240 RESID 462 (C): HA 3.866 3.866 4.479 -0.613 RESID 462 (C): C 175.322 175.322 176.398 -1.076 RESID 462 (C): CA 62.349 62.349 59.859 2.490 RESID 462 (C): CB 27.376 27.376 29.552 -2.176 RESID 462 (C): H 8.550 8.550 8.757 -0.207 RESID 463 (R): N 119.481 119.481 120.258 -0.777 RESID 463 (R): HA 3.810 3.810 4.061 -0.251 RESID 463 (R): C 178.671 178.671 177.217 1.454 RESID 463 (R): CA 60.125 60.125 59.024 1.101 RESID 463 (R): CB 29.937 29.937 29.660 0.277 RESID 463 (R): H 8.365 8.365 8.517 -0.152 RESID 464 (L): N 120.291 120.291 120.074 0.217 RESID 464 (L): HA 4.116 4.116 4.450 -0.334 RESID 464 (L): C 179.247 179.247 178.428 0.819 RESID 464 (L): CA 57.489 57.489 56.899 0.590 RESID 464 (L): CB 41.993 41.993 42.002 -0.009 RESID 464 (L): H 7.805 7.805 7.599 0.206 RESID 465 (S): N 113.466 113.466 116.055 -2.589 RESID 465 (S): HA 4.251 4.251 4.169 0.082 RESID 465 (S): C 176.518 176.518 176.894 -0.376 RESID 465 (S): CA 62.493 62.493 61.847 0.646 RESID 465 (S): CB 63.303 63.303 63.371 -0.068 RESID 465 (S): H 7.802 7.802 7.514 0.288 RESID 466 (L): N 119.694 119.694 121.317 -1.623 RESID 466 (L): HA 4.001 4.001 4.128 -0.127 RESID 466 (L): C 178.781 178.781 178.568 0.213 RESID 466 (L): CA 58.052 58.052 57.507 0.545 RESID 466 (L): CB 41.918 41.918 41.320 0.598 RESID 466 (L): H 8.595 8.595 8.547 0.048 RESID 467 (H): N 117.017 117.017 118.065 -1.048 RESID 467 (H): HA 4.422 4.422 4.677 -0.255 RESID 467 (H): C 177.523 177.523 177.585 -0.062 RESID 467 (H): CA 59.525 59.525 58.511 1.014 RESID 467 (H): CB 28.590 28.590 30.517 -1.927 RESID 467 (H): H 7.743 7.743 8.307 -0.564 RESID 468 (Q): N 118.167 118.167 118.204 -0.037 RESID 468 (Q): HA 3.981 3.981 4.078 -0.097 RESID 468 (Q): C 179.384 179.384 177.524 1.860 RESID 468 (Q): CA 59.157 59.157 57.960 1.197 RESID 468 (Q): CB 28.533 28.533 29.091 -0.558 RESID 468 (Q): H 8.420 8.420 8.491 -0.071 RESID 469 (V): N 120.824 120.824 119.768 1.056 RESID 469 (V): HA 3.463 3.463 3.973 -0.510 RESID 469 (V): C 177.180 177.180 176.245 0.935 RESID 469 (V): CA 66.848 66.848 63.752 3.096 RESID 469 (V): CB 31.971 31.971 32.925 -0.954 RESID 469 (V): H 8.845 8.845 8.336 0.509 RESID 470 (N): N 117.970 117.970 118.154 -0.184 RESID 470 (N): HA 4.413 4.413 4.392 0.021 RESID 470 (N): C 178.126 178.126 177.637 0.489 RESID 470 (N): CA 56.565 56.565 56.695 -0.130 RESID 470 (N): CB 38.097 38.097 38.589 -0.492 RESID 470 (N): H 8.542 8.542 7.850 0.692 RESID 471 (Q): N 118.154 118.154 117.940 0.214 RESID 471 (Q): HA 3.966 3.966 4.175 -0.209 RESID 471 (Q): C 178.467 178.467 177.883 0.584 RESID 471 (Q): CA 58.794 58.794 58.611 0.183 RESID 471 (Q): CB 28.663 28.663 28.391 0.272 RESID 471 (Q): H 8.019 8.019 7.675 0.344 RESID 472 (A): N 121.731 121.731 119.720 2.011 RESID 472 (A): HA 4.361 4.361 4.127 0.234 RESID 472 (A): C 180.088 180.088 178.319 1.769 RESID 472 (A): CA 54.335 54.335 54.374 -0.039 RESID 472 (A): CB 18.402 18.402 18.161 0.241 RESID 472 (A): H 7.899 7.899 7.758 0.141 RESID 473 (M): N 116.582 116.582 115.621 0.961 RESID 473 (M): HA 4.202 4.202 4.353 -0.151 RESID 473 (M): C 177.580 177.580 178.939 -1.359 RESID 473 (M): CA 58.135 58.135 58.314 -0.179 RESID 473 (M): CB 33.074 33.074 33.929 -0.855 RESID 473 (M): H 8.282 8.282 7.344 0.938 RESID 474 (M): N 116.477 116.477 116.912 -0.435 RESID 474 (M): HA 4.367 4.367 4.265 0.102 RESID 474 (M): C 177.172 177.172 177.745 -0.573 RESID 474 (M): CA 56.718 56.718 58.158 -1.440 RESID 474 (M): CB 32.286 32.286 32.092 0.194 RESID 474 (M): H 7.767 7.767 7.902 -0.135 RESID 475 (S): N 113.601 113.601 114.802 -1.201 RESID 475 (S): HA 4.364 4.364 4.482 -0.118 RESID 475 (S): C 174.095 174.095 174.270 -0.175 RESID 475 (S): CA 59.427 59.427 58.923 0.504 RESID 475 (S): CB 63.546 63.546 64.090 -0.544 RESID 475 (S): H 7.724 7.724 8.520 -0.796 RESID 476 (N): N 119.377 119.377 119.823 -0.446 RESID 476 (N): HA 4.771 4.771 4.900 -0.129 RESID 476 (N): C 175.523 175.523 173.825 1.698 RESID 476 (N): CA 52.976 52.976 53.446 -0.470 RESID 476 (N): CB 38.831 38.831 39.211 -0.380 RESID 476 (N): H 7.751 7.751 7.889 -0.138 RESID 477 (L): N 122.218 122.218 122.529 -0.311 RESID 477 (L): HA 4.229 4.229 4.562 -0.333 RESID 477 (L): C 178.368 178.368 177.843 0.525 RESID 477 (L): CA 56.784 56.784 55.936 0.848 RESID 477 (L): CB 41.917 41.917 42.521 -0.604 RESID 477 (L): H 8.473 8.473 8.274 0.199 RESID 478 (T): N 110.640 110.640 113.332 -2.692 RESID 478 (T): HA 4.305 4.305 4.182 0.123 RESID 478 (T): C 174.848 174.848 175.505 -0.657 RESID 478 (T): CA 62.686 62.686 64.171 -1.485 RESID 478 (T): CB 69.360 69.360 68.485 0.875 RESID 478 (T): H 8.094 8.094 8.124 -0.030 RESID 479 (R): N 121.396 121.396 119.754 1.642 RESID 479 (R): HA 4.350 4.350 4.470 -0.120 RESID 479 (R): C 175.894 175.894 176.882 -0.988 RESID 479 (R): CA 56.119 56.119 57.713 -1.594 RESID 479 (R): CB 30.491 30.491 30.446 0.045 RESID 479 (R): H 7.856 7.856 8.157 -0.301 RESID 480 (Q): N 120.474 120.474 117.230 3.244 RESID 480 (Q): HA 4.344 4.344 4.425 -0.081 RESID 480 (Q): C 176.391 176.391 176.646 -0.255 RESID 480 (Q): CA 56.185 56.185 55.694 0.491 RESID 480 (Q): CB 29.389 29.389 30.269 -0.880 RESID 480 (Q): H 8.300 8.300 8.201 0.099 RESID 481 (G): N 109.316 109.316 111.919 -2.603 RESID 481 (G): C 173.483 173.483 174.502 -1.019 RESID 481 (G): CA 45.150 45.150 46.141 -0.990 RESID 481 (G): H 8.432 8.432 7.970 0.462 RESID 482 (S): N 116.049 116.049 114.921 1.128 RESID 482 (S): HA 4.809 4.809 4.796 0.013 RESID 482 (S): CA 56.710 56.710 54.649 2.061 RESID 482 (S): CB 63.840 63.840 64.764 -0.924 RESID 482 (S): H 8.136 8.136 8.086 0.050 RESID 483 (P): HA 4.457 4.457 4.470 -0.013 RESID 483 (P): C 176.685 176.685 175.878 0.807 RESID 483 (P): CA 64.404 64.404 63.532 0.872 RESID 483 (P): CB 31.819 31.819 31.799 0.020 RESID 484 (D): N 116.015 116.015 118.156 -2.141 RESID 484 (D): HA 4.684 4.684 4.713 -0.029 RESID 484 (D): C 176.477 176.477 175.694 0.783 RESID 484 (D): CA 54.486 54.486 53.792 0.694 RESID 484 (D): CB 40.090 40.090 40.575 -0.485 RESID 484 (D): H 8.215 8.215 8.584 -0.369 RESID 485 (C): N 114.917 114.917 115.900 -0.983 RESID 485 (C): HA 4.764 4.764 4.813 -0.049 RESID 485 (C): C 172.623 172.623 173.092 -0.469 RESID 485 (C): CA 58.736 58.736 56.711 2.025 RESID 485 (C): CB 28.711 28.711 28.125 0.586 RESID 485 (C): H 7.875 7.875 7.941 -0.066 RESID 486 (V): N 122.703 122.703 122.461 0.242 RESID 486 (V): HA 4.885 4.885 4.826 0.059 RESID 486 (V): C 174.671 174.671 174.339 0.332 RESID 486 (V): CA 62.191 62.191 62.059 0.132 RESID 486 (V): CB 31.878 31.878 34.173 -2.295 RESID 486 (V): H 7.775 7.775 7.631 0.144 RESID 487 (I): N 127.073 127.073 125.815 1.258 RESID 487 (I): HA 5.020 5.020 4.652 0.368 RESID 487 (I): CA 56.763 56.763 57.477 -0.714 RESID 487 (I): CB 40.430 40.430 39.266 1.164 RESID 487 (I): H 9.441 9.441 9.138 0.303 RESID 488 (P): HA 4.798 4.798 5.053 -0.255 RESID 488 (P): C 174.156 174.156 176.479 -2.323 RESID 488 (P): CA 62.663 62.663 61.997 0.666 RESID 488 (P): CB 32.733 32.733 30.873 1.860 RESID 489 (F): N 128.443 128.443 126.164 2.279 RESID 489 (F): HA 5.295 5.295 4.422 0.873 RESID 489 (F): C 173.121 173.121 174.348 -1.227 RESID 489 (F): CA 55.966 55.966 58.441 -2.475 RESID 489 (F): CB 44.840 44.840 41.855 2.985 RESID 489 (F): H 9.412 9.412 7.994 1.418 RESID 490 (L): N 131.955 131.955 123.024 8.931 RESID 490 (L): HA 5.329 5.329 4.930 0.399 RESID 490 (L): C 172.959 172.959 173.821 -0.862 RESID 490 (L): CA 50.978 50.978 51.813 -0.835 RESID 490 (L): CB 43.677 43.677 44.629 -0.952 RESID 490 (L): H 8.632 8.632 7.152 1.480 RESID 491 (P): HA 5.309 5.309 4.579 0.730 RESID 491 (P): C 177.377 177.377 176.009 1.368 RESID 491 (P): CA 61.775 61.775 62.190 -0.415 RESID 491 (P): CB 32.699 32.699 33.289 -0.590 RESID 492 (L): N 118.486 118.486 119.107 -0.621 RESID 492 (L): HA 2.917 2.917 4.237 -1.320 RESID 492 (L): C 178.113 178.113 178.328 -0.215 RESID 492 (L): CA 57.082 57.082 57.038 0.044 RESID 492 (L): CB 42.076 42.076 41.225 0.851 RESID 492 (L): H 7.964 7.964 8.275 -0.311 RESID 493 (E): N 115.754 115.754 117.810 -2.056 RESID 493 (E): HA 3.953 3.953 4.249 -0.296 RESID 493 (E): C 177.226 177.226 177.159 0.067 RESID 493 (E): CA 59.863 59.863 58.121 1.742 RESID 493 (E): CB 29.576 29.576 29.831 -0.255 RESID 493 (E): H 10.158 10.158 8.546 1.612 RESID 494 (S): N 114.896 114.896 111.783 3.113 RESID 494 (S): HA 4.887 4.887 5.077 -0.190 RESID 494 (S): C 172.574 172.574 173.056 -0.482 RESID 494 (S): CA 56.566 56.566 56.965 -0.399 RESID 494 (S): CB 65.456 65.456 67.026 -1.570 RESID 494 (S): H 8.004 8.004 7.332 0.672 RESID 495 (S): N 116.610 116.610 114.518 2.092 RESID 495 (S): HA 4.900 4.900 4.974 -0.074 RESID 495 (S): CA 55.233 55.233 55.169 0.065 RESID 495 (S): CB 64.160 64.160 64.826 -0.666 RESID 495 (S): H 8.408 8.408 7.939 0.469 RESID 496 (P): HA 4.085 4.085 4.506 -0.421 RESID 496 (P): C 177.827 177.827 178.089 -0.262 RESID 496 (P): CA 65.064 65.064 65.017 0.047 RESID 496 (P): CB 31.532 31.532 31.884 -0.352 RESID 497 (A): N 118.439 118.439 121.266 -2.827 RESID 497 (A): HA 4.222 4.222 4.126 0.096 RESID 497 (A): C 178.406 178.406 178.407 -0.001 RESID 497 (A): CA 53.478 53.478 54.344 -0.866 RESID 497 (A): CB 18.556 18.556 18.240 0.316 RESID 497 (A): H 7.847 7.847 8.091 -0.244 RESID 498 (Q): N 115.038 115.038 115.323 -0.285 RESID 498 (Q): HA 4.253 4.253 4.194 0.059 RESID 498 (Q): C 176.017 176.017 176.170 -0.153 RESID 498 (Q): CA 56.201 56.201 56.495 -0.294 RESID 498 (Q): CB 29.422 29.422 28.669 0.753 RESID 498 (Q): H 7.731 7.731 7.859 -0.128 RESID 499 (L): N 118.979 118.979 119.099 -0.120 RESID 499 (L): HA 4.456 4.456 4.508 -0.052 RESID 499 (L): C 176.893 176.893 176.768 0.125 RESID 499 (L): CA 53.915 53.915 53.728 0.187 RESID 499 (L): CB 41.798 41.798 42.925 -1.127 RESID 499 (L): H 7.309 7.309 7.639 -0.330 RESID 500 (S): N 117.969 117.969 114.507 3.462 RESID 500 (S): HA 4.476 4.476 4.348 0.128 RESID 500 (S): C 176.276 176.276 175.789 0.487 RESID 500 (S): CA 58.151 58.151 58.525 -0.374 RESID 500 (S): CB 64.215 64.215 64.205 0.010 RESID 500 (S): H 8.594 8.594 8.532 0.062 RESID 501 (S): N 119.474 119.474 116.285 3.189 RESID 501 (S): HA 4.262 4.262 4.353 -0.091 RESID 501 (S): C 176.280 176.280 175.045 1.235 RESID 501 (S): CA 61.372 61.372 60.505 0.867 RESID 501 (S): CB 62.704 62.704 62.933 -0.229 RESID 501 (S): H 9.124 9.124 8.815 0.309 RESID 502 (D): N 120.361 120.361 119.768 0.593 RESID 502 (D): HA 4.545 4.545 4.698 -0.153 RESID 502 (D): C 177.585 177.585 178.251 -0.666 RESID 502 (D): CA 56.055 56.055 55.999 0.056 RESID 502 (D): CB 40.505 40.505 40.304 0.201 RESID 502 (D): H 8.519 8.519 8.332 0.187 RESID 503 (T): N 116.891 116.891 116.338 0.553 RESID 503 (T): HA 3.865 3.865 3.952 -0.087 RESID 503 (T): C 175.374 175.374 175.771 -0.397 RESID 503 (T): CA 66.725 66.725 65.972 0.753 RESID 503 (T): CB 68.424 68.424 68.798 -0.374 RESID 503 (T): H 7.943 7.943 7.612 0.331 RESID 504 (A): N 122.073 122.073 122.399 -0.326 RESID 504 (A): HA 3.913 3.913 4.236 -0.323 RESID 504 (A): C 180.589 180.589 179.310 1.279 RESID 504 (A): CA 55.519 55.519 54.694 0.825 RESID 504 (A): CB 17.798 17.798 18.109 -0.311 RESID 504 (A): H 8.339 8.339 7.734 0.605 RESID 505 (S): N 112.529 112.529 114.422 -1.893 RESID 505 (S): HA 4.264 4.264 4.387 -0.123 RESID 505 (S): C 177.262 177.262 176.153 1.109 RESID 505 (S): CA 61.102 61.102 60.218 0.884 RESID 505 (S): CB 62.834 62.834 63.392 -0.558 RESID 505 (S): H 8.028 8.028 7.912 0.116 RESID 506 (L): N 122.315 122.315 121.386 0.929 RESID 506 (L): HA 4.179 4.179 4.227 -0.048 RESID 506 (L): C 178.247 178.247 177.855 0.392 RESID 506 (L): CA 57.170 57.170 57.238 -0.068 RESID 506 (L): CB 42.410 42.410 42.487 -0.077 RESID 506 (L): H 7.914 7.914 8.066 -0.152 RESID 507 (L): N 113.786 113.786 112.926 0.860 RESID 507 (L): HA 4.388 4.388 4.803 -0.415 RESID 507 (L): C 176.983 176.983 176.236 0.747 RESID 507 (L): CA 53.773 53.773 53.137 0.636 RESID 507 (L): CB 41.377 41.377 41.888 -0.511 RESID 507 (L): H 7.535 7.535 7.520 0.015 RESID 508 (S): N 114.943 114.943 116.317 -1.374 RESID 508 (S): HA 4.172 4.172 4.353 -0.181 RESID 508 (S): C 175.612 175.612 175.357 0.255 RESID 508 (S): CA 60.682 60.682 59.692 0.990 RESID 508 (S): CB 63.232 63.232 62.311 0.921 RESID 508 (S): H 7.294 7.294 7.300 -0.006 RESID 509 (G): N 112.678 112.678 116.093 -3.415 RESID 509 (G): C 173.877 173.877 174.152 -0.275 RESID 509 (G): CA 45.151 45.151 44.828 0.323 RESID 509 (G): H 8.852 8.852 7.987 0.865 RESID 510 (L): N 119.823 119.823 120.931 -1.108 RESID 510 (L): HA 4.765 4.765 4.533 0.232 RESID 510 (L): C 177.267 177.267 176.694 0.573 RESID 510 (L): CA 53.729 53.729 54.290 -0.561 RESID 510 (L): CB 42.739 42.739 42.929 -0.190 RESID 510 (L): H 7.665 7.665 7.639 0.026 RESID 511 (V): N 125.049 125.049 121.906 3.143 RESID 511 (V): HA 3.855 3.855 4.108 -0.253 RESID 511 (V): C 174.073 174.073 174.330 -0.257 RESID 511 (V): CA 63.436 63.436 61.503 1.933 RESID 511 (V): CB 31.604 31.604 31.200 0.404 RESID 511 (V): H 8.984 8.984 8.001 0.983 RESID 512 (R): N 122.701 122.701 126.946 -4.245 RESID 512 (R): HA 4.843 4.843 4.284 0.559 RESID 512 (R): C 176.203 176.203 175.367 0.836 RESID 512 (R): CA 54.550 54.550 56.470 -1.920 RESID 512 (R): CB 32.540 32.540 30.660 1.880 RESID 512 (R): H 8.019 8.019 7.996 0.023 RESID 513 (L): N 123.391 123.391 127.509 -4.118 RESID 513 (L): HA 4.516 4.516 4.553 -0.037 RESID 513 (L): C 173.815 173.815 175.803 -1.988 RESID 513 (L): CA 53.633 53.633 52.737 0.896 RESID 513 (L): CB 44.462 44.462 43.128 1.334 RESID 513 (L): H 8.517 8.517 7.936 0.581 RESID 514 (D): N 122.790 122.790 116.316 6.474 RESID 514 (D): HA 4.848 4.848 4.358 0.490 RESID 514 (D): C 176.629 176.629 175.711 0.918 RESID 514 (D): CA 52.123 52.123 52.700 -0.577 RESID 514 (D): CB 41.785 41.785 43.379 -1.594 RESID 514 (D): H 8.688 8.688 7.753 0.935 RESID 515 (E): N 128.436 128.436 122.941 5.495 RESID 515 (E): HA 2.750 2.750 4.056 -1.306 RESID 515 (E): C 176.209 176.209 175.588 0.621 RESID 515 (E): CA 56.896 56.896 55.282 1.614 RESID 515 (E): CB 30.960 30.960 29.881 1.079 RESID 515 (E): H 8.598 8.598 7.684 0.914 RESID 516 (H): N 110.701 110.701 111.830 -1.129 RESID 516 (H): HA 4.081 4.081 4.906 -0.825 RESID 516 (H): C 175.565 175.565 174.587 0.978 RESID 516 (H): CA 56.858 56.858 54.052 2.806 RESID 516 (H): CB 27.897 27.897 29.543 -1.646 RESID 516 (H): H 8.553 8.553 7.944 0.609 RESID 517 (S): N 112.045 112.045 115.936 -3.891 RESID 517 (S): HA 4.308 4.308 4.717 -0.409 RESID 517 (S): C 177.157 177.157 175.337 1.820 RESID 517 (S): CA 58.186 58.186 57.132 1.054 RESID 517 (S): CB 63.986 63.986 64.672 -0.686 RESID 517 (S): H 7.512 7.512 7.554 -0.042 RESID 518 (Q): N 127.884 127.884 124.562 3.322 RESID 518 (Q): HA 4.297 4.297 4.554 -0.257 RESID 518 (Q): C 177.235 177.235 176.497 0.738 RESID 518 (Q): CA 58.422 58.422 57.180 1.242 RESID 518 (Q): CB 28.735 28.735 28.801 -0.066 RESID 518 (Q): H 9.310 9.310 8.826 0.484 RESID 519 (I): N 111.667 111.667 118.941 -7.274 RESID 519 (I): HA 4.798 4.798 4.324 0.474 RESID 519 (I): C 175.253 175.253 176.948 -1.695 RESID 519 (I): CA 60.200 60.200 61.154 -0.954 RESID 519 (I): CB 38.015 38.015 39.278 -1.263 RESID 519 (I): H 7.921 7.921 7.609 0.312 RESID 520 (F): N 121.682 121.682 121.886 -0.204 RESID 520 (F): HA 4.072 4.072 4.026 0.046 RESID 520 (F): C 175.723 175.723 175.915 -0.192 RESID 520 (F): CA 61.984 61.984 60.325 1.659 RESID 520 (F): CB 39.425 39.425 38.244 1.181 RESID 520 (F): H 7.367 7.367 8.319 -0.952 RESID 521 (A): N 118.619 118.619 122.069 -3.450 RESID 521 (A): HA 3.617 3.617 3.438 0.179 RESID 521 (A): C 180.586 180.586 179.613 0.973 RESID 521 (A): CA 55.880 55.880 55.002 0.878 RESID 521 (A): CB 17.752 17.752 17.996 -0.244 RESID 521 (A): H 8.944 8.944 8.466 0.478 RESID 522 (R): N 119.417 119.417 117.908 1.509 RESID 522 (R): HA 4.070 4.070 4.128 -0.058 RESID 522 (R): C 178.525 178.525 178.240 0.285 RESID 522 (R): CA 58.514 58.514 58.242 0.272 RESID 522 (R): CB 29.929 29.929 29.884 0.045 RESID 522 (R): H 7.688 7.688 8.348 -0.660 RESID 523 (K): N 120.201 120.201 119.475 0.726 RESID 523 (K): HA 3.998 3.998 4.178 -0.180 RESID 523 (K): C 180.766 180.766 178.480 2.286 RESID 523 (K): CA 59.113 59.113 58.267 0.846 RESID 523 (K): CB 31.681 31.681 32.470 -0.789 RESID 523 (K): H 8.144 8.144 7.753 0.391 RESID 524 (V): N 122.946 122.946 119.934 3.012 RESID 524 (V): HA 3.206 3.206 3.874 -0.668 RESID 524 (V): C 177.447 177.447 177.170 0.277 RESID 524 (V): CA 67.707 67.707 66.040 1.667 RESID 524 (V): CB 31.564 31.564 31.809 -0.246 RESID 524 (V): H 8.499 8.499 8.565 -0.066 RESID 525 (A): N 121.366 121.366 118.627 2.739 RESID 525 (A): HA 4.059 4.059 4.195 -0.136 RESID 525 (A): C 179.495 179.495 178.156 1.339 RESID 525 (A): CA 54.805 54.805 54.149 0.656 RESID 525 (A): CB 17.868 17.868 18.343 -0.475 RESID 525 (A): H 7.531 7.531 8.125 -0.594 RESID 526 (N): N 112.552 112.552 115.868 -3.316 RESID 526 (N): HA 4.485 4.485 4.853 -0.368 RESID 526 (N): C 176.029 176.029 176.828 -0.799 RESID 526 (N): CA 54.791 54.791 55.149 -0.358 RESID 526 (N): CB 39.349 39.349 39.444 -0.095 RESID 526 (N): H 7.811 7.811 8.048 -0.237 RESID 527 (T): N 116.217 116.217 115.165 1.052 RESID 527 (T): HA 3.811 3.811 4.321 -0.510 RESID 527 (T): C 174.620 174.620 175.873 -1.253 RESID 527 (T): CA 65.862 65.862 64.570 1.292 RESID 527 (T): CB 69.388 69.388 69.738 -0.350 RESID 527 (T): H 7.710 7.710 8.105 -0.395 RESID 528 (F): N 119.741 119.741 122.149 -2.408 RESID 528 (F): HA 4.222 4.222 4.747 -0.525 RESID 528 (F): C 174.476 174.476 174.739 -0.263 RESID 528 (F): CA 56.401 56.401 57.450 -1.050 RESID 528 (F): CB 37.728 37.728 37.219 0.509 RESID 528 (F): H 7.733 7.733 8.378 -0.645 RESID 529 (K): N 119.379 119.379 120.785 -1.406 RESID 529 (K): HA 4.604 4.604 4.106 0.498 RESID 529 (K): C 176.161 176.161 176.145 0.016 RESID 529 (K): CA 54.778 54.778 57.539 -2.761 RESID 529 (K): CB 32.836 32.836 32.188 0.647 RESID 529 (K): H 7.092 7.092 7.308 -0.216 RESID 530 (P): HA 4.332 4.332 4.367 -0.035 RESID 530 (P): C 178.716 178.716 178.148 0.568 RESID 530 (P): CA 66.015 66.015 65.675 0.340 RESID 530 (P): CB 32.163 32.163 31.532 0.631 RESID 531 (H): N 114.389 114.389 116.914 -2.525 RESID 531 (H): HA 4.511 4.511 4.412 0.099 RESID 531 (H): C 177.418 177.418 177.801 -0.383 RESID 531 (H): CA 58.915 58.915 58.612 0.303 RESID 531 (H): CB 28.954 28.954 28.399 0.555 RESID 531 (H): H 8.886 8.886 8.033 0.853 RESID 532 (R): N 120.008 120.008 119.177 0.831 RESID 532 (R): HA 4.275 4.275 4.404 -0.129 RESID 532 (R): C 178.359 178.359 177.756 0.603 RESID 532 (R): CA 57.885 57.885 57.852 0.033 RESID 532 (R): CB 30.175 30.175 29.631 0.544 RESID 532 (R): H 7.484 7.484 8.640 -1.156 RESID 533 (L): N 119.739 119.739 121.322 -1.583 RESID 533 (L): HA 4.155 4.155 4.073 0.082 RESID 533 (L): C 179.339 179.339 179.307 0.032 RESID 533 (L): CA 57.764 57.764 58.353 -0.589 RESID 533 (L): CB 40.910 40.910 41.631 -0.721 RESID 533 (L): H 7.914 7.914 7.971 -0.057 RESID 534 (Q): N 118.297 118.297 117.356 0.941 RESID 534 (Q): HA 4.063 4.063 3.959 0.104 RESID 534 (Q): C 178.342 178.342 178.261 0.081 RESID 534 (Q): CA 58.353 58.353 58.950 -0.597 RESID 534 (Q): CB 28.372 28.372 28.304 0.068 RESID 534 (Q): H 8.500 8.500 8.763 -0.263 RESID 535 (A): N 122.656 122.656 121.095 1.561 RESID 535 (A): HA 4.228 4.228 3.948 0.280 RESID 535 (A): C 180.402 180.402 179.126 1.276 RESID 535 (A): CA 54.676 54.676 54.441 0.235 RESID 535 (A): CB 18.251 18.251 18.312 -0.061 RESID 535 (A): H 7.927 7.927 7.660 0.267 RESID 536 (R): N 118.026 118.026 115.787 2.239 RESID 536 (R): HA 4.222 4.222 4.063 0.159 RESID 536 (R): C 178.212 178.212 177.189 1.023 RESID 536 (R): CA 57.615 57.615 58.077 -0.462 RESID 536 (R): CB 28.892 28.892 29.912 -1.020 RESID 536 (R): H 7.999 7.999 7.351 0.648 RESID 537 (K): N 121.601 121.601 116.181 5.420 RESID 537 (K): HA 3.203 3.203 4.491 -1.288 RESID 537 (K): C 177.673 177.673 178.000 -0.327 RESID 537 (K): CA 58.975 58.975 56.259 2.716 RESID 537 (K): CB 32.123 32.123 32.834 -0.711 RESID 537 (K): H 8.030 8.030 7.842 0.188 RESID 538 (A): N 121.203 121.203 123.276 -2.073 RESID 538 (A): HA 4.118 4.118 3.374 0.744 RESID 538 (A): C 180.306 180.306 179.538 0.768 RESID 538 (A): CA 54.621 54.621 54.480 0.141 RESID 538 (A): CB 18.087 18.087 17.427 0.660 RESID 538 (A): H 8.129 8.129 8.376 -0.247 RESID 539 (M): N 117.981 117.981 118.137 -0.156 RESID 539 (M): HA 4.247 4.247 4.044 0.203 RESID 539 (M): C 177.675 177.675 177.991 -0.316 RESID 539 (M): CA 57.837 57.837 58.449 -0.612 RESID 539 (M): CB 32.607 32.607 32.208 0.399 RESID 539 (M): H 7.821 7.821 7.725 0.096 RESID 540 (W): N 122.038 122.038 120.413 1.625 RESID 540 (W): HA 4.392 4.392 4.224 0.168 RESID 540 (W): C 177.624 177.624 177.081 0.543 RESID 540 (W): CA 60.142 60.142 59.260 0.882 RESID 540 (W): CB 28.595 28.595 27.687 0.908 RESID 540 (W): H 7.884 7.884 8.492 -0.608 RESID 541 (R): N 119.798 119.798 120.690 -0.892 RESID 541 (R): HA 3.493 3.493 3.893 -0.400 RESID 541 (R): C 177.930 177.930 178.197 -0.267 RESID 541 (R): CA 58.114 58.114 58.813 -0.699 RESID 541 (R): CB 30.185 30.185 29.396 0.789 RESID 541 (R): H 8.418 8.418 7.540 0.878 RESID 542 (K): N 119.514 119.514 119.224 0.290 RESID 542 (K): HA 4.062 4.062 4.050 0.012 RESID 542 (K): C 178.340 178.340 179.879 -1.539 RESID 542 (K): CA 58.531 58.531 58.772 -0.241 RESID 542 (K): CB 32.362 32.362 31.409 0.953 RESID 542 (K): H 7.761 7.761 8.299 -0.538 RESID 543 (E): N 119.434 119.434 119.799 -0.365 RESID 543 (E): HA 4.037 4.037 4.123 -0.086 RESID 543 (E): C 178.129 178.129 178.590 -0.461 RESID 543 (E): CA 58.090 58.090 58.830 -0.740 RESID 543 (E): CB 29.169 29.169 29.332 -0.163 RESID 543 (E): H 7.951 7.951 7.885 0.066 RESID 544 (Q): N 118.371 118.371 116.437 1.934 RESID 544 (Q): HA 3.836 3.836 4.278 -0.442 RESID 544 (Q): C 177.303 177.303 175.957 1.346 RESID 544 (Q): CA 57.026 57.026 57.277 -0.251 RESID 544 (Q): CB 28.677 28.677 29.163 -0.486 RESID 544 (Q): H 8.034 8.034 7.661 0.373 N HA C CA CB H RESID 388 (S): 2.312 -0.043 0.075 -0.393 0.765 -0.113 RESID 389 (S): 1.093 -0.108 1.603 0.828 -0.047 0.606 RESID 390 (S): -0.890 0.043 -0.630 0.204 0.511 0.632 RESID 391 (E): -3.718 -0.184 0.695 0.478 -0.101 -0.214 RESID 392 (Q): 2.543 -0.033 1.439 0.616 -1.562 0.050 RESID 393 (K): 0.030 0.056 -1.846 -0.324 1.883 -0.193 RESID 394 (F): -1.226 -0.135 0.810 0.418 0.287 0.153 RESID 395 (Y): 8.333 -0.404 0.155 1.117 -2.117 -0.304 RESID 396 (N): 1.775 -0.121 2.131 1.787 -2.863 -0.253 RESID 397 (F): -3.085 0.908 -1.504 -0.679 0.739 -0.346 RESID 398 (V): -5.806 0.568 -1.757 -2.476 2.169 -0.533 RESID 399 (I): -4.778 0.306 -0.849 -0.852 1.864 0.025 RESID 400 (L): 1.466 0.695 0.171 -0.177 0.924 0.720 RESID 401 (H): -4.261 1.238 0.703 -0.185 2.330 -0.142 RESID 402 (A): 1.716 0.302 4.443 -1.648 -0.250 0.821 RESID 403 (R): 12.703 -0.169 1.662 2.575 -0.977 1.481 RESID 404 (A): -0.475 -0.232 1.228 1.455 0.747 0.752 RESID 405 (D): -5.862 0.245 0.982 -0.196 2.129 -0.866 RESID 406 (E): 0.753 -0.762 -0.883 0.248 -0.118 -0.159 RESID 407 (H): -2.318 0.040 0.190 0.374 0.026 -0.056 RESID 408 (I): -0.293 0.135 -0.581 0.725 0.757 -0.235 RESID 409 (A): -1.197 -0.255 -1.183 0.578 0.232 0.305 RESID 410 (L): -2.127 -0.029 -0.693 0.271 0.280 -0.450 RESID 411 (R): 2.351 -0.194 1.382 0.760 -1.465 -0.399 RESID 412 (V): -0.456 -0.356 -0.650 0.805 -0.210 0.517 RESID 413 (R): 1.663 -0.329 -1.921 1.302 0.235 -0.054 RESID 414 (E): -2.463 -0.289 0.425 0.678 0.071 0.190 RESID 415 (K): 2.619 0.143 -1.270 0.302 0.797 0.689 RESID 416 (L): -0.606 -0.029 0.547 -0.216 -0.256 -0.204 RESID 417 (E): -0.398 0.133 2.847 0.035 -0.389 -0.051 RESID 418 (A): 3.868 0.133 0.211 0.183 -0.646 0.353 RESID 419 (L): 2.266 0.312 -1.385 -1.556 -0.525 -0.138 RESID 420 (G): 1.147 ----- -0.002 0.035 ----- -0.148 RESID 421 (V): -0.091 0.447 ----- -2.453 -2.176 0.009 RESID 422 (P): ----- -0.051 -0.753 0.015 0.079 ----- RESID 423 (D): -6.632 -0.098 -2.328 -1.867 -2.122 0.229 RESID 424 (G): -1.110 ----- 1.038 -1.864 ----- 0.088 RESID 425 (A): -2.402 0.237 1.691 -0.721 2.873 0.353 RESID 426 (T): -0.497 0.406 -0.089 -0.252 -1.080 0.216 RESID 427 (F): -0.577 -0.335 -1.719 1.920 -0.440 0.142 RESID 428 (C): 4.676 -1.394 -0.672 0.823 -3.325 -0.581 RESID 429 (E): 7.396 0.167 -1.604 -1.081 -0.217 0.216 RESID 430 (D): 1.198 -0.110 0.287 -0.440 0.317 -0.659 RESID 431 (F): 0.670 -0.153 -0.040 0.054 -0.023 -0.203 RESID 432 (Q): 2.836 -0.126 -0.833 0.139 -0.180 0.051 RESID 433 (V): 0.962 -0.033 -0.554 1.323 -0.173 0.114 RESID 434 (H): 3.445 0.461 -0.814 -1.225 -0.105 0.468 RESID 435 (G): 2.312 ----- -0.728 -0.192 ----- 0.594 RESID 436 (R): 0.028 -0.215 0.504 1.972 0.485 0.246 RESID 437 (G): 2.535 ----- -0.322 0.444 ----- 0.488 RESID 438 (E): 0.939 -0.103 -0.805 -0.508 0.126 -0.532 RESID 439 (L): 3.420 -0.276 0.566 1.124 -0.886 0.804 RESID 440 (S): -1.072 0.153 -0.025 0.074 0.945 0.562 RESID 441 (C): ----- -0.771 ----- -2.826 ----- ----- RESID 442 (L): ----- -0.538 1.011 -0.128 -1.054 ----- RESID 443 (Q): 2.037 -0.699 -0.366 2.105 0.129 0.391 RESID 444 (D): -3.548 -0.380 1.668 1.235 0.132 -0.842 RESID 445 (A): 0.108 -0.579 0.263 1.078 -1.715 0.059 RESID 446 (I): -0.237 -0.375 2.297 0.392 -1.683 0.456 RESID 447 (D): 1.904 -0.241 0.208 1.293 -1.181 1.024 RESID 448 (H): -7.515 0.001 -2.099 -1.237 -1.546 -0.800 RESID 449 (S): 0.917 0.228 0.462 0.114 0.994 -0.343 RESID 450 (A): -5.170 0.369 0.375 -0.065 0.009 -0.603 RESID 451 (F): -1.315 0.289 -0.340 1.520 1.662 -0.677 RESID 452 (I): -0.121 0.335 -0.940 -1.482 1.592 -0.052 RESID 453 (I): -1.853 0.471 -0.122 -1.020 -0.828 1.228 RESID 454 (L): -3.224 -0.075 -2.061 -0.291 1.492 -0.101 RESID 455 (L): -2.389 0.077 -2.286 0.617 0.338 -0.947 RESID 456 (L): 0.744 -0.326 -1.441 0.814 1.348 0.216 RESID 457 (T): 0.787 -0.106 0.657 -0.251 0.654 -1.095 RESID 458 (S): -4.282 0.078 -0.333 -0.433 -0.010 0.346 RESID 459 (N): -1.091 -0.078 -0.489 0.068 0.221 0.571 RESID 460 (F): 4.373 -0.110 -0.258 1.424 -0.083 -0.367 RESID 461 (D): ----- -0.092 -0.058 -0.675 -3.506 ----- RESID 462 (C): 6.240 -0.613 -1.076 2.490 -2.176 -0.207 RESID 463 (R): -0.777 -0.251 1.454 1.101 0.277 -0.152 RESID 464 (L): 0.217 -0.334 0.819 0.590 -0.009 0.206 RESID 465 (S): -2.589 0.082 -0.376 0.646 -0.068 0.288 RESID 466 (L): -1.623 -0.127 0.213 0.545 0.598 0.048 RESID 467 (H): -1.048 -0.255 -0.062 1.014 -1.927 -0.564 RESID 468 (Q): -0.037 -0.097 1.860 1.197 -0.558 -0.071 RESID 469 (V): 1.056 -0.510 0.935 3.096 -0.954 0.509 RESID 470 (N): -0.184 0.021 0.489 -0.130 -0.492 0.692 RESID 471 (Q): 0.214 -0.209 0.584 0.183 0.272 0.344 RESID 472 (A): 2.011 0.234 1.769 -0.039 0.241 0.141 RESID 473 (M): 0.961 -0.151 -1.359 -0.179 -0.855 0.938 RESID 474 (M): -0.435 0.102 -0.573 -1.440 0.194 -0.135 RESID 475 (S): -1.201 -0.118 -0.175 0.504 -0.544 -0.796 RESID 476 (N): -0.446 -0.129 1.698 -0.470 -0.380 -0.138 RESID 477 (L): -0.311 -0.333 0.525 0.848 -0.604 0.199 RESID 478 (T): -2.692 0.123 -0.657 -1.485 0.875 -0.030 RESID 479 (R): 1.642 -0.120 -0.988 -1.594 0.045 -0.301 RESID 480 (Q): 3.244 -0.081 -0.255 0.491 -0.880 0.099 RESID 481 (G): -2.603 ----- -1.019 -0.990 ----- 0.462 RESID 482 (S): 1.128 0.013 ----- 2.061 -0.924 0.050 RESID 483 (P): ----- -0.013 0.807 0.872 0.020 ----- RESID 484 (D): -2.141 -0.029 0.783 0.694 -0.485 -0.369 RESID 485 (C): -0.983 -0.049 -0.469 2.025 0.586 -0.066 RESID 486 (V): 0.242 0.059 0.332 0.132 -2.295 0.144 RESID 487 (I): 1.258 0.368 ----- -0.714 1.164 0.303 RESID 488 (P): ----- -0.255 -2.323 0.666 1.860 ----- RESID 489 (F): 2.279 0.873 -1.227 -2.475 2.985 1.418 RESID 490 (L): 8.931 0.399 -0.862 -0.835 -0.952 1.480 RESID 491 (P): ----- 0.730 1.368 -0.415 -0.590 ----- RESID 492 (L): -0.621 -1.320 -0.215 0.044 0.851 -0.311 RESID 493 (E): -2.056 -0.296 0.067 1.742 -0.255 1.612 RESID 494 (S): 3.113 -0.190 -0.482 -0.399 -1.570 0.672 RESID 495 (S): 2.092 -0.074 ----- 0.065 -0.666 0.469 RESID 496 (P): ----- -0.421 -0.262 0.047 -0.352 ----- RESID 497 (A): -2.827 0.096 -0.001 -0.866 0.316 -0.244 RESID 498 (Q): -0.285 0.059 -0.153 -0.294 0.753 -0.128 RESID 499 (L): -0.120 -0.052 0.125 0.187 -1.127 -0.330 RESID 500 (S): 3.462 0.128 0.487 -0.374 0.010 0.062 RESID 501 (S): 3.189 -0.091 1.235 0.867 -0.229 0.309 RESID 502 (D): 0.593 -0.153 -0.666 0.056 0.201 0.187 RESID 503 (T): 0.553 -0.087 -0.397 0.753 -0.374 0.331 RESID 504 (A): -0.326 -0.323 1.279 0.825 -0.311 0.605 RESID 505 (S): -1.893 -0.123 1.109 0.884 -0.558 0.116 RESID 506 (L): 0.929 -0.048 0.392 -0.068 -0.077 -0.152 RESID 507 (L): 0.860 -0.415 0.747 0.636 -0.511 0.015 RESID 508 (S): -1.374 -0.181 0.255 0.990 0.921 -0.006 RESID 509 (G): -3.415 ----- -0.275 0.323 ----- 0.865 RESID 510 (L): -1.108 0.232 0.573 -0.561 -0.190 0.026 RESID 511 (V): 3.143 -0.253 -0.257 1.933 0.404 0.983 RESID 512 (R): -4.245 0.559 0.836 -1.920 1.880 0.023 RESID 513 (L): -4.118 -0.037 -1.988 0.896 1.334 0.581 RESID 514 (D): 6.474 0.490 0.918 -0.577 -1.594 0.935 RESID 515 (E): 5.495 -1.306 0.621 1.614 1.079 0.914 RESID 516 (H): -1.129 -0.825 0.978 2.806 -1.646 0.609 RESID 517 (S): -3.891 -0.409 1.820 1.054 -0.686 -0.042 RESID 518 (Q): 3.322 -0.257 0.738 1.242 -0.066 0.484 RESID 519 (I): -7.274 0.474 -1.695 -0.954 -1.263 0.312 RESID 520 (F): -0.204 0.046 -0.192 1.659 1.181 -0.952 RESID 521 (A): -3.450 0.179 0.973 0.878 -0.244 0.478 RESID 522 (R): 1.509 -0.058 0.285 0.272 0.045 -0.660 RESID 523 (K): 0.726 -0.180 2.286 0.846 -0.789 0.391 RESID 524 (V): 3.012 -0.668 0.277 1.667 -0.246 -0.066 RESID 525 (A): 2.739 -0.136 1.339 0.656 -0.475 -0.594 RESID 526 (N): -3.316 -0.368 -0.799 -0.358 -0.095 -0.237 RESID 527 (T): 1.052 -0.510 -1.253 1.292 -0.350 -0.395 RESID 528 (F): -2.408 -0.525 -0.263 -1.050 0.509 -0.645 RESID 529 (K): -1.406 0.498 0.016 -2.761 0.647 -0.216 RESID 530 (P): ----- -0.035 0.568 0.340 0.631 ----- RESID 531 (H): -2.525 0.099 -0.383 0.303 0.555 0.853 RESID 532 (R): 0.831 -0.129 0.603 0.033 0.544 -1.156 RESID 533 (L): -1.583 0.082 0.032 -0.589 -0.721 -0.057 RESID 534 (Q): 0.941 0.104 0.081 -0.597 0.068 -0.263 RESID 535 (A): 1.561 0.280 1.276 0.235 -0.061 0.267 RESID 536 (R): 2.239 0.159 1.023 -0.462 -1.020 0.648 RESID 537 (K): 5.420 -1.288 -0.327 2.716 -0.711 0.188 RESID 538 (A): -2.073 0.744 0.768 0.141 0.660 -0.247 RESID 539 (M): -0.156 0.203 -0.316 -0.612 0.399 0.096 RESID 540 (W): 1.625 0.168 0.543 0.882 0.908 -0.608 RESID 541 (R): -0.892 -0.400 -0.267 -0.699 0.789 0.878 RESID 542 (K): 0.290 0.012 -1.539 -0.241 0.953 -0.538 RESID 543 (E): -0.365 -0.086 -0.461 -0.740 -0.163 0.066 RESID 544 (Q): 1.934 -0.442 1.346 -0.251 -0.486 0.373 DATA CS_STAT_INFO N RMS: 2.999 ppm Count: 149 Average Difference: -0.143 +/- 3.006 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 164 Average Difference: 0.051 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 153 Average Difference: -0.058 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 158 Average Difference: -0.192 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.088 ppm Count: 151 Average Difference: 0.075 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 149 Average Difference: -0.100 +/- 0.526 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 122.583 1.563 RESID 387 (E): HA 4.439 4.439 4.704 -0.265 RESID 387 (E): C 176.100 176.100 175.862 0.238 RESID 387 (E): CA 56.420 56.420 56.013 0.407 RESID 387 (E): CB 30.366 30.366 29.415 0.951 RESID 387 (E): H 8.902 8.902 8.712 0.190 RESID 388 (S): N 117.607 117.607 117.829 -0.222 RESID 388 (S): HA 4.503 4.503 4.509 -0.006 RESID 388 (S): C 174.684 174.684 174.563 0.121 RESID 388 (S): CA 58.374 58.374 59.138 -0.764 RESID 388 (S): CB 63.849 63.849 63.342 0.507 RESID 388 (S): H 8.613 8.613 8.754 -0.141 RESID 389 (S): N 117.752 117.752 115.714 2.038 RESID 389 (S): HA 4.511 4.511 4.619 -0.108 RESID 389 (S): C 174.805 174.805 173.865 0.940 RESID 389 (S): CA 58.504 58.504 57.948 0.556 RESID 389 (S): CB 63.758 63.758 63.718 0.040 RESID 389 (S): H 8.508 8.508 7.759 0.749 RESID 390 (S): N 117.479 117.479 116.862 0.617 RESID 390 (S): HA 4.469 4.469 4.652 -0.183 RESID 390 (S): C 174.484 174.484 173.736 0.748 RESID 390 (S): CA 58.619 58.619 58.279 0.340 RESID 390 (S): CB 63.764 63.764 64.450 -0.686 RESID 390 (S): H 8.398 8.398 7.535 0.863 RESID 391 (E): N 122.274 122.274 125.132 -2.858 RESID 391 (E): HA 4.309 4.309 4.482 -0.173 RESID 391 (E): C 176.260 176.260 176.721 -0.461 RESID 391 (E): CA 56.530 56.530 55.500 1.030 RESID 391 (E): CB 30.322 30.322 30.398 -0.076 RESID 391 (E): H 8.305 8.305 8.308 -0.003 RESID 392 (Q): N 121.310 121.310 119.585 1.725 RESID 392 (Q): HA 4.315 4.315 4.095 0.220 RESID 392 (Q): C 175.092 175.092 175.524 -0.432 RESID 392 (Q): CA 55.606 55.606 56.738 -1.132 RESID 392 (Q): CB 29.730 29.730 29.228 0.502 RESID 392 (Q): H 8.355 8.355 8.448 -0.093 RESID 393 (K): N 123.136 123.136 121.220 1.916 RESID 393 (K): HA 4.156 4.156 4.329 -0.173 RESID 393 (K): C 173.491 173.491 175.140 -1.649 RESID 393 (K): CA 55.798 55.798 56.323 -0.525 RESID 393 (K): CB 33.717 33.717 32.620 1.097 RESID 393 (K): H 8.124 8.124 8.341 -0.217 RESID 394 (F): N 121.590 121.590 125.375 -3.785 RESID 394 (F): HA 4.305 4.305 4.400 -0.095 RESID 394 (F): C 174.274 174.274 173.397 0.877 RESID 394 (F): CA 56.506 56.506 56.949 -0.443 RESID 394 (F): CB 41.095 41.095 41.694 -0.599 RESID 394 (F): H 7.698 7.698 8.482 -0.784 RESID 395 (Y): N 125.520 125.520 118.973 6.547 RESID 395 (Y): HA 4.599 4.599 4.722 -0.123 RESID 395 (Y): C 175.771 175.771 175.402 0.369 RESID 395 (Y): CA 56.834 56.834 55.050 1.784 RESID 395 (Y): CB 39.240 39.240 39.416 -0.176 RESID 395 (Y): H 8.392 8.392 7.306 1.086 RESID 396 (N): N 119.959 119.959 118.910 1.049 RESID 396 (N): HA 4.844 4.844 4.843 0.001 RESID 396 (N): C 175.695 175.695 173.418 2.277 RESID 396 (N): CA 55.267 55.267 52.953 2.314 RESID 396 (N): CB 38.726 38.726 41.888 -3.162 RESID 396 (N): H 8.698 8.698 8.842 -0.144 RESID 397 (F): N 108.003 108.003 111.491 -3.488 RESID 397 (F): HA 5.835 5.835 4.942 0.893 RESID 397 (F): C 171.769 171.769 172.996 -1.227 RESID 397 (F): CA 55.640 55.640 56.435 -0.795 RESID 397 (F): CB 41.175 41.175 40.239 0.936 RESID 397 (F): H 6.945 6.945 7.266 -0.321 RESID 398 (V): N 116.859 116.859 122.420 -5.561 RESID 398 (V): HA 4.632 4.632 4.012 0.620 RESID 398 (V): C 173.392 173.392 174.496 -1.104 RESID 398 (V): CA 58.524 58.524 61.171 -2.647 RESID 398 (V): CB 34.191 34.191 32.563 1.628 RESID 398 (V): H 8.248 8.248 8.554 -0.306 RESID 399 (I): N 126.593 126.593 130.239 -3.646 RESID 399 (I): HA 4.669 4.669 4.490 0.179 RESID 399 (I): C 174.745 174.745 175.945 -1.200 RESID 399 (I): CA 60.413 60.413 60.619 -0.206 RESID 399 (I): CB 39.068 39.068 37.599 1.469 RESID 399 (I): H 8.813 8.813 8.358 0.455 RESID 400 (L): N 131.458 131.458 130.250 1.208 RESID 400 (L): HA 5.461 5.461 4.380 1.081 RESID 400 (L): C 175.546 175.546 175.223 0.323 RESID 400 (L): CA 54.141 54.141 54.786 -0.645 RESID 400 (L): CB 42.434 42.434 41.967 0.467 RESID 400 (L): H 9.646 9.646 8.786 0.860 RESID 401 (H): N 115.280 115.280 118.636 -3.356 RESID 401 (H): HA 5.315 5.315 4.109 1.206 RESID 401 (H): C 173.824 173.824 172.430 1.394 RESID 401 (H): CA 53.036 53.036 54.350 -1.314 RESID 401 (H): CB 34.520 34.520 31.231 3.289 RESID 401 (H): H 7.941 7.941 7.833 0.108 RESID 402 (A): N 124.127 124.127 121.935 2.192 RESID 402 (A): HA 4.716 4.716 4.970 -0.254 RESID 402 (A): C 181.612 181.612 178.407 3.205 RESID 402 (A): CA 51.171 51.171 49.742 1.429 RESID 402 (A): CB 19.500 19.500 21.704 -2.204 RESID 402 (A): H 9.537 9.537 8.214 1.323 RESID 403 (R): N 131.985 131.985 121.549 10.436 RESID 403 (R): HA 4.060 4.060 4.165 -0.105 RESID 403 (R): C 178.742 178.742 176.782 1.960 RESID 403 (R): CA 60.863 60.863 58.891 1.972 RESID 403 (R): CB 29.463 29.463 29.517 -0.054 RESID 403 (R): H 10.351 10.351 8.930 1.421 RESID 404 (A): N 119.191 119.191 120.737 -1.546 RESID 404 (A): HA 4.234 4.234 4.487 -0.253 RESID 404 (A): C 177.719 177.719 176.806 0.913 RESID 404 (A): CA 54.034 54.034 52.401 1.633 RESID 404 (A): CB 18.781 18.781 18.157 0.624 RESID 404 (A): H 8.993 8.993 8.151 0.842 RESID 405 (D): N 113.590 113.590 118.669 -5.079 RESID 405 (D): HA 4.993 4.993 4.784 0.209 RESID 405 (D): C 176.722 176.722 175.176 1.546 RESID 405 (D): CA 53.385 53.385 53.727 -0.342 RESID 405 (D): CB 42.861 42.861 41.659 1.202 RESID 405 (D): H 7.682 7.682 8.443 -0.761 RESID 406 (E): N 122.708 122.708 122.216 0.492 RESID 406 (E): HA 3.070 3.070 3.565 -0.495 RESID 406 (E): C 176.516 176.516 177.379 -0.863 RESID 406 (E): CA 60.631 60.631 59.474 1.157 RESID 406 (E): CB 29.773 29.773 29.610 0.163 RESID 406 (E): H 7.718 7.718 7.573 0.145 RESID 407 (H): N 114.383 114.383 116.503 -2.120 RESID 407 (H): HA 4.240 4.240 4.093 0.147 RESID 407 (H): C 177.423 177.423 176.770 0.653 RESID 407 (H): CA 59.169 59.169 58.880 0.289 RESID 407 (H): CB 27.784 27.784 28.097 -0.313 RESID 407 (H): H 8.968 8.968 8.985 -0.017 RESID 408 (I): N 120.740 120.740 120.880 -0.140 RESID 408 (I): HA 3.497 3.497 3.420 0.077 RESID 408 (I): C 176.712 176.712 177.313 -0.601 RESID 408 (I): CA 64.645 64.645 63.773 0.871 RESID 408 (I): CB 38.068 38.068 37.200 0.868 RESID 408 (I): H 6.892 6.892 6.869 0.023 RESID 409 (A): N 120.791 120.791 122.441 -1.650 RESID 409 (A): HA 3.476 3.476 3.772 -0.296 RESID 409 (A): C 178.342 178.342 179.650 -1.308 RESID 409 (A): CA 55.587 55.587 55.072 0.515 RESID 409 (A): CB 17.885 17.885 17.990 -0.105 RESID 409 (A): H 7.699 7.699 7.328 0.371 RESID 410 (L): N 115.828 115.828 117.064 -1.236 RESID 410 (L): HA 3.834 3.834 3.842 -0.008 RESID 410 (L): C 178.629 178.629 179.201 -0.572 RESID 410 (L): CA 57.982 57.982 57.667 0.315 RESID 410 (L): CB 41.298 41.298 41.104 0.194 RESID 410 (L): H 7.881 7.881 8.397 -0.516 RESID 411 (R): N 121.230 121.230 118.466 2.764 RESID 411 (R): HA 3.942 3.942 4.106 -0.164 RESID 411 (R): C 179.847 179.847 178.482 1.365 RESID 411 (R): CA 59.838 59.838 59.023 0.815 RESID 411 (R): CB 28.825 28.825 30.308 -1.482 RESID 411 (R): H 7.399 7.399 7.547 -0.148 RESID 412 (V): N 120.426 120.426 121.077 -0.651 RESID 412 (V): HA 3.306 3.306 3.747 -0.441 RESID 412 (V): C 176.961 176.961 177.952 -0.991 RESID 412 (V): CA 67.037 67.037 65.898 1.139 RESID 412 (V): CB 31.334 31.334 31.203 0.131 RESID 412 (V): H 8.680 8.680 8.194 0.486 RESID 413 (R): N 120.592 120.592 118.959 1.633 RESID 413 (R): HA 3.837 3.837 4.158 -0.321 RESID 413 (R): C 177.859 177.859 179.836 -1.977 RESID 413 (R): CA 60.723 60.723 59.733 0.990 RESID 413 (R): CB 29.767 29.767 29.480 0.287 RESID 413 (R): H 8.419 8.419 8.500 -0.081 RESID 414 (E): N 116.197 116.197 119.444 -3.247 RESID 414 (E): HA 4.001 4.001 4.103 -0.102 RESID 414 (E): C 178.769 178.769 178.448 0.321 RESID 414 (E): CA 59.263 59.263 58.965 0.298 RESID 414 (E): CB 29.323 29.323 29.448 -0.125 RESID 414 (E): H 7.851 7.851 7.656 0.195 RESID 415 (K): N 122.677 122.677 119.851 2.826 RESID 415 (K): HA 4.190 4.190 4.022 0.168 RESID 415 (K): C 178.257 178.257 179.471 -1.214 RESID 415 (K): CA 59.027 59.027 58.770 0.257 RESID 415 (K): CB 32.981 32.981 32.154 0.827 RESID 415 (K): H 8.252 8.252 7.551 0.701 RESID 416 (L): N 118.059 118.059 118.908 -0.849 RESID 416 (L): HA 3.821 3.821 3.861 -0.040 RESID 416 (L): C 179.178 179.178 178.628 0.550 RESID 416 (L): CA 58.437 58.437 58.239 0.198 RESID 416 (L): CB 41.014 41.014 41.133 -0.119 RESID 416 (L): H 8.532 8.532 8.720 -0.188 RESID 417 (E): N 118.026 118.026 118.300 -0.274 RESID 417 (E): HA 4.326 4.326 4.167 0.159 RESID 417 (E): C 181.541 181.541 178.673 2.868 RESID 417 (E): CA 59.090 59.090 59.136 -0.046 RESID 417 (E): CB 28.687 28.687 29.142 -0.456 RESID 417 (E): H 8.027 8.027 8.094 -0.067 RESID 418 (A): N 124.542 124.542 120.979 3.563 RESID 418 (A): HA 4.220 4.220 4.080 0.140 RESID 418 (A): C 179.875 179.875 179.794 0.081 RESID 418 (A): CA 54.715 54.715 54.538 0.178 RESID 418 (A): CB 17.771 17.771 18.393 -0.622 RESID 418 (A): H 8.332 8.332 8.081 0.251 RESID 419 (L): N 118.734 118.734 116.882 1.852 RESID 419 (L): HA 4.334 4.334 3.964 0.370 RESID 419 (L): C 176.606 176.606 178.019 -1.413 RESID 419 (L): CA 55.011 55.011 56.780 -1.769 RESID 419 (L): CB 41.788 41.788 42.273 -0.485 RESID 419 (L): H 7.810 7.810 7.859 -0.049 RESID 420 (G): N 105.310 105.310 103.886 1.424 RESID 420 (G): C 173.651 173.651 173.615 0.036 RESID 420 (G): CA 45.299 45.299 45.199 0.100 RESID 420 (G): H 7.686 7.686 7.808 -0.122 RESID 421 (V): N 123.290 123.290 123.147 0.143 RESID 421 (V): HA 4.430 4.430 3.885 0.545 RESID 421 (V): CA 59.185 59.185 61.252 -2.067 RESID 421 (V): CB 30.438 30.438 32.543 -2.105 RESID 421 (V): H 8.047 8.047 8.077 -0.030 RESID 422 (P): HA 4.546 4.546 4.546 -0.000 RESID 422 (P): C 176.327 176.327 177.183 -0.856 RESID 422 (P): CA 62.616 62.616 62.657 -0.041 RESID 422 (P): CB 33.257 33.257 33.103 0.154 RESID 423 (D): N 112.147 112.147 118.172 -6.025 RESID 423 (D): HA 4.371 4.371 4.373 -0.002 RESID 423 (D): C 175.129 175.129 177.563 -2.434 RESID 423 (D): CA 55.186 55.186 56.161 -0.975 RESID 423 (D): CB 38.969 38.969 40.861 -1.893 RESID 423 (D): H 8.587 8.587 8.327 0.260 RESID 424 (G): N 106.024 106.024 109.727 -3.703 RESID 424 (G): C 173.482 173.482 172.233 1.249 RESID 424 (G): CA 42.862 42.862 44.783 -1.921 RESID 424 (G): H 8.351 8.351 8.444 -0.093 RESID 425 (A): N 118.974 118.974 123.467 -4.493 RESID 425 (A): HA 4.432 4.432 4.126 0.306 RESID 425 (A): C 176.170 176.170 174.465 1.705 RESID 425 (A): CA 50.699 50.699 51.716 -1.017 RESID 425 (A): CB 21.805 21.805 18.729 3.076 RESID 425 (A): H 7.132 7.132 6.834 0.298 RESID 426 (T): N 109.481 109.481 111.279 -1.798 RESID 426 (T): HA 5.010 5.010 4.339 0.671 RESID 426 (T): C 172.577 172.577 172.271 0.306 RESID 426 (T): CA 60.184 60.184 60.887 -0.703 RESID 426 (T): CB 70.135 70.135 71.378 -1.243 RESID 426 (T): H 8.235 8.235 7.684 0.551 RESID 427 (F): N 120.512 120.512 125.811 -5.299 RESID 427 (F): HA 4.470 4.470 4.775 -0.305 RESID 427 (F): C 171.194 171.194 173.877 -2.683 RESID 427 (F): CA 58.832 58.832 55.035 3.796 RESID 427 (F): CB 42.270 42.270 38.767 3.503 RESID 427 (F): H 9.062 9.062 8.517 0.545 RESID 428 (C): N 127.207 127.207 123.323 3.884 RESID 428 (C): HA 3.662 3.662 5.209 -1.547 RESID 428 (C): C 173.340 173.340 174.018 -0.678 RESID 428 (C): CA 56.585 56.585 55.326 1.259 RESID 428 (C): CB 27.599 27.599 31.368 -3.769 RESID 428 (C): H 7.581 7.581 8.228 -0.647 RESID 429 (E): N 127.820 127.820 120.257 7.563 RESID 429 (E): HA 4.118 4.118 4.298 -0.180 RESID 429 (E): C 174.812 174.812 175.871 -1.059 RESID 429 (E): CA 56.700 56.700 56.498 0.202 RESID 429 (E): CB 29.864 29.864 30.926 -1.062 RESID 429 (E): H 8.567 8.567 8.630 -0.063 RESID 430 (D): N 119.497 119.497 119.075 0.422 RESID 430 (D): HA 4.537 4.537 4.334 0.203 RESID 430 (D): C 175.805 175.805 175.923 -0.118 RESID 430 (D): CA 53.841 53.841 55.258 -1.417 RESID 430 (D): CB 41.126 41.126 39.580 1.546 RESID 430 (D): H 8.105 8.105 8.497 -0.392 RESID 431 (F): N 119.730 119.730 120.139 -0.409 RESID 431 (F): HA 4.534 4.534 4.790 -0.256 RESID 431 (F): C 174.990 174.990 175.207 -0.217 RESID 431 (F): CA 57.977 57.977 55.838 2.139 RESID 431 (F): CB 39.428 39.428 38.508 0.920 RESID 431 (F): H 7.766 7.766 7.977 -0.211 RESID 432 (Q): N 120.736 120.736 117.598 3.138 RESID 432 (Q): HA 4.277 4.277 3.777 0.500 RESID 432 (Q): C 175.457 175.457 174.492 0.965 RESID 432 (Q): CA 55.952 55.952 57.242 -1.290 RESID 432 (Q): CB 29.511 29.511 27.224 2.287 RESID 432 (Q): H 8.176 8.176 8.646 -0.470 RESID 433 (V): N 120.168 120.168 112.399 7.769 RESID 433 (V): HA 4.023 4.023 3.964 0.059 RESID 433 (V): C 175.658 175.658 176.522 -0.864 RESID 433 (V): CA 62.211 62.211 60.234 1.977 RESID 433 (V): CB 32.768 32.768 32.289 0.479 RESID 433 (V): H 7.872 7.872 7.184 0.688 RESID 434 (H): N 122.265 122.265 117.472 4.793 RESID 434 (H): HA 4.768 4.768 4.329 0.439 RESID 434 (H): C 174.796 174.796 175.272 -0.476 RESID 434 (H): CA 55.152 55.152 57.108 -1.956 RESID 434 (H): CB 29.481 29.481 29.530 -0.049 RESID 434 (H): H 8.643 8.643 8.184 0.459 RESID 435 (G): N 110.149 110.149 106.825 3.324 RESID 435 (G): C 173.889 173.889 174.257 -0.368 RESID 435 (G): CA 45.142 45.142 44.081 1.062 RESID 435 (G): H 8.512 8.512 7.207 1.305 RESID 436 (R): N 120.632 120.632 119.292 1.340 RESID 436 (R): HA 4.335 4.335 4.271 0.064 RESID 436 (R): C 177.201 177.201 175.995 1.206 RESID 436 (R): CA 56.625 56.625 56.707 -0.082 RESID 436 (R): CB 30.504 30.504 29.525 0.979 RESID 436 (R): H 8.427 8.427 8.522 -0.095 RESID 437 (G): N 110.952 110.952 108.191 2.761 RESID 437 (G): C 174.365 174.365 174.042 0.323 RESID 437 (G): CA 45.410 45.410 44.314 1.096 RESID 437 (G): H 8.701 8.701 8.158 0.543 RESID 438 (E): N 120.045 120.045 121.568 -1.523 RESID 438 (E): HA 4.304 4.304 4.526 -0.222 RESID 438 (E): C 176.796 176.796 177.106 -0.310 RESID 438 (E): CA 57.056 57.056 56.737 0.319 RESID 438 (E): CB 30.216 30.216 30.157 0.059 RESID 438 (E): H 8.247 8.247 8.058 0.189 RESID 439 (L): N 120.676 120.676 119.287 1.389 RESID 439 (L): HA 4.421 4.421 4.306 0.115 RESID 439 (L): C 177.683 177.683 177.356 0.327 RESID 439 (L): CA 54.883 54.883 55.091 -0.208 RESID 439 (L): CB 42.792 42.792 41.478 1.314 RESID 439 (L): H 8.301 8.301 8.091 0.210 RESID 440 (S): N 116.137 116.137 115.168 0.969 RESID 440 (S): HA 4.330 4.330 4.399 -0.069 RESID 440 (S): C 174.741 174.741 174.558 0.183 RESID 440 (S): CA 60.261 60.261 59.858 0.403 RESID 440 (S): CB 64.570 64.570 64.087 0.483 RESID 440 (S): H 9.072 9.072 8.416 0.656 RESID 441 (C): HA 3.796 3.796 4.859 -1.063 RESID 441 (C): CA 55.121 55.121 57.398 -2.277 RESID 442 (L): HA 3.204 3.204 4.707 -1.503 RESID 442 (L): C 177.954 177.954 178.539 -0.585 RESID 442 (L): CA 57.904 57.904 57.588 0.316 RESID 442 (L): CB 41.028 41.028 42.396 -1.368 RESID 443 (Q): N 118.090 118.090 117.152 0.938 RESID 443 (Q): HA 3.545 3.545 4.025 -0.480 RESID 443 (Q): C 177.125 177.125 176.839 0.286 RESID 443 (Q): CA 59.295 59.295 58.409 0.886 RESID 443 (Q): CB 28.633 28.633 27.412 1.221 RESID 443 (Q): H 8.701 8.701 8.666 0.035 RESID 444 (D): N 117.663 117.663 118.628 -0.965 RESID 444 (D): HA 4.385 4.385 4.040 0.345 RESID 444 (D): C 178.250 178.250 177.122 1.128 RESID 444 (D): CA 57.248 57.248 56.694 0.554 RESID 444 (D): CB 41.193 41.193 40.195 0.998 RESID 444 (D): H 7.381 7.381 8.656 -1.275 RESID 445 (A): N 120.878 120.878 120.841 0.037 RESID 445 (A): HA 3.790 3.790 4.367 -0.577 RESID 445 (A): C 178.530 178.530 178.768 -0.238 RESID 445 (A): CA 55.093 55.093 54.325 0.768 RESID 445 (A): CB 17.210 17.210 18.749 -1.539 RESID 445 (A): H 7.408 7.408 7.460 -0.052 RESID 446 (I): N 117.251 117.251 117.769 -0.518 RESID 446 (I): HA 3.580 3.580 3.876 -0.296 RESID 446 (I): C 178.093 178.093 176.436 1.657 RESID 446 (I): CA 63.818 63.818 63.146 0.672 RESID 446 (I): CB 37.530 37.530 37.819 -0.289 RESID 446 (I): H 7.985 7.985 7.684 0.301 RESID 447 (D): N 118.338 118.338 118.336 0.002 RESID 447 (D): HA 4.395 4.395 4.611 -0.216 RESID 447 (D): C 177.383 177.383 177.322 0.061 RESID 447 (D): CA 56.603 56.603 55.730 0.873 RESID 447 (D): CB 40.505 40.505 42.153 -1.648 RESID 447 (D): H 8.539 8.539 7.469 1.070 RESID 448 (H): N 112.392 112.392 118.441 -6.049 RESID 448 (H): HA 4.630 4.630 4.574 0.056 RESID 448 (H): C 171.362 171.362 176.216 -4.854 RESID 448 (H): CA 55.707 55.707 57.963 -2.256 RESID 448 (H): CB 28.505 28.505 30.437 -1.932 RESID 448 (H): H 7.422 7.422 8.180 -0.758 RESID 449 (S): N 111.448 111.448 114.033 -2.585 RESID 449 (S): HA 5.221 5.221 4.596 0.625 RESID 449 (S): C 174.161 174.161 174.747 -0.586 RESID 449 (S): CA 56.680 56.680 57.753 -1.073 RESID 449 (S): CB 66.508 66.508 64.067 2.441 RESID 449 (S): H 6.954 6.954 7.368 -0.414 RESID 450 (A): N 123.672 123.672 127.322 -3.650 RESID 450 (A): HA 4.237 4.237 3.994 0.243 RESID 450 (A): C 176.909 176.909 176.964 -0.055 RESID 450 (A): CA 54.355 54.355 54.172 0.183 RESID 450 (A): CB 19.101 19.101 19.507 -0.406 RESID 450 (A): H 7.874 7.874 8.481 -0.607 RESID 451 (F): N 112.470 112.470 114.879 -2.409 RESID 451 (F): HA 5.155 5.155 4.682 0.473 RESID 451 (F): C 174.385 174.385 174.587 -0.202 RESID 451 (F): CA 57.285 57.285 56.806 0.478 RESID 451 (F): CB 43.405 43.405 41.520 1.885 RESID 451 (F): H 7.393 7.393 8.265 -0.872 RESID 452 (I): N 122.539 122.539 122.210 0.329 RESID 452 (I): HA 4.682 4.682 4.305 0.377 RESID 452 (I): C 174.010 174.010 175.203 -1.193 RESID 452 (I): CA 59.149 59.149 60.337 -1.188 RESID 452 (I): CB 39.219 39.219 37.594 1.625 RESID 452 (I): H 9.134 9.134 9.078 0.056 RESID 453 (I): N 127.025 127.025 128.184 -1.159 RESID 453 (I): HA 5.154 5.154 4.874 0.280 RESID 453 (I): C 174.996 174.996 175.170 -0.174 RESID 453 (I): CA 59.263 59.263 60.292 -1.029 RESID 453 (I): CB 39.141 39.141 40.242 -1.101 RESID 453 (I): H 9.503 9.503 8.347 1.156 RESID 454 (L): N 126.225 126.225 128.404 -2.179 RESID 454 (L): HA 4.603 4.603 4.682 -0.079 RESID 454 (L): C 174.221 174.221 176.075 -1.854 RESID 454 (L): CA 53.036 53.036 53.593 -0.557 RESID 454 (L): CB 42.323 42.323 42.009 0.314 RESID 454 (L): H 8.369 8.369 8.873 -0.504 RESID 455 (L): N 125.659 125.659 126.779 -1.120 RESID 455 (L): HA 4.484 4.484 4.357 0.127 RESID 455 (L): C 173.203 173.203 175.556 -2.353 RESID 455 (L): CA 54.758 54.758 54.349 0.409 RESID 455 (L): CB 41.497 41.497 41.213 0.284 RESID 455 (L): H 7.591 7.591 8.320 -0.729 RESID 456 (L): N 126.964 126.964 125.898 1.066 RESID 456 (L): HA 4.137 4.137 4.451 -0.314 RESID 456 (L): C 174.980 174.980 176.340 -1.360 RESID 456 (L): CA 56.301 56.301 55.486 0.815 RESID 456 (L): CB 41.287 41.287 39.853 1.434 RESID 456 (L): H 8.626 8.626 8.726 -0.100 RESID 457 (T): N 112.944 112.944 112.604 0.340 RESID 457 (T): HA 4.732 4.732 4.729 0.003 RESID 457 (T): C 176.340 176.340 175.404 0.936 RESID 457 (T): CA 59.673 59.673 59.816 -0.143 RESID 457 (T): CB 72.992 72.992 72.147 0.845 RESID 457 (T): H 7.172 7.172 8.345 -1.173 RESID 458 (S): N 114.953 114.953 118.687 -3.734 RESID 458 (S): HA 4.427 4.427 4.307 0.120 RESID 458 (S): C 174.864 174.864 174.965 -0.101 RESID 458 (S): CA 60.852 60.852 60.600 0.252 RESID 458 (S): CB 63.075 63.075 62.914 0.161 RESID 458 (S): H 9.180 9.180 8.869 0.311 RESID 459 (N): N 116.690 116.690 117.995 -1.305 RESID 459 (N): HA 4.802 4.802 4.759 0.043 RESID 459 (N): C 173.978 173.978 174.913 -0.935 RESID 459 (N): CA 53.906 53.906 53.754 0.152 RESID 459 (N): CB 39.680 39.680 39.695 -0.015 RESID 459 (N): H 8.755 8.755 8.131 0.624 RESID 460 (F): N 122.883 122.883 119.366 3.517 RESID 460 (F): HA 4.590 4.590 4.599 -0.009 RESID 460 (F): C 173.986 173.986 174.375 -0.389 RESID 460 (F): CA 57.737 57.737 57.069 0.668 RESID 460 (F): CB 42.103 42.103 41.822 0.281 RESID 460 (F): H 7.585 7.585 7.895 -0.310 RESID 461 (D): HA 4.668 4.668 4.615 0.053 RESID 461 (D): C 175.420 175.420 175.788 -0.368 RESID 461 (D): CA 52.128 52.128 51.973 0.155 RESID 461 (D): CB 39.880 39.880 42.354 -2.474 RESID 462 (C): N 126.268 126.268 123.525 2.743 RESID 462 (C): HA 3.866 3.866 4.484 -0.618 RESID 462 (C): C 175.322 175.322 176.714 -1.392 RESID 462 (C): CA 62.349 62.349 59.850 2.499 RESID 462 (C): CB 27.376 27.376 28.270 -0.894 RESID 462 (C): H 8.550 8.550 8.745 -0.195 RESID 463 (R): N 119.481 119.481 119.289 0.192 RESID 463 (R): HA 3.810 3.810 3.986 -0.176 RESID 463 (R): C 178.671 178.671 178.724 -0.053 RESID 463 (R): CA 60.125 60.125 58.811 1.314 RESID 463 (R): CB 29.937 29.937 29.148 0.790 RESID 463 (R): H 8.365 8.365 8.081 0.284 RESID 464 (L): N 120.291 120.291 120.296 -0.005 RESID 464 (L): HA 4.116 4.116 4.165 -0.049 RESID 464 (L): C 179.247 179.247 177.995 1.252 RESID 464 (L): CA 57.489 57.489 57.937 -0.448 RESID 464 (L): CB 41.993 41.993 41.314 0.679 RESID 464 (L): H 7.805 7.805 7.548 0.257 RESID 465 (S): N 113.466 113.466 115.296 -1.830 RESID 465 (S): HA 4.251 4.251 4.044 0.207 RESID 465 (S): C 176.518 176.518 176.940 -0.422 RESID 465 (S): CA 62.493 62.493 61.466 1.027 RESID 465 (S): CB 63.303 63.303 62.880 0.423 RESID 465 (S): H 7.802 7.802 7.537 0.265 RESID 466 (L): N 119.694 119.694 122.333 -2.639 RESID 466 (L): HA 4.001 4.001 4.036 -0.035 RESID 466 (L): C 178.781 178.781 178.754 0.027 RESID 466 (L): CA 58.052 58.052 57.652 0.400 RESID 466 (L): CB 41.918 41.918 41.261 0.657 RESID 466 (L): H 8.595 8.595 7.977 0.618 RESID 467 (H): N 117.017 117.017 117.703 -0.686 RESID 467 (H): HA 4.422 4.422 4.370 0.052 RESID 467 (H): C 177.523 177.523 177.807 -0.284 RESID 467 (H): CA 59.525 59.525 59.041 0.484 RESID 467 (H): CB 28.590 28.590 30.024 -1.434 RESID 467 (H): H 7.743 7.743 8.070 -0.327 RESID 468 (Q): N 118.167 118.167 118.796 -0.629 RESID 468 (Q): HA 3.981 3.981 3.978 0.003 RESID 468 (Q): C 179.384 179.384 178.068 1.316 RESID 468 (Q): CA 59.157 59.157 58.449 0.708 RESID 468 (Q): CB 28.533 28.533 29.129 -0.596 RESID 468 (Q): H 8.420 8.420 8.324 0.096 RESID 469 (V): N 120.824 120.824 120.949 -0.125 RESID 469 (V): HA 3.463 3.463 3.639 -0.176 RESID 469 (V): C 177.180 177.180 177.183 -0.003 RESID 469 (V): CA 66.848 66.848 65.583 1.265 RESID 469 (V): CB 31.971 31.971 31.506 0.465 RESID 469 (V): H 8.845 8.845 8.368 0.477 RESID 470 (N): N 117.970 117.970 117.749 0.221 RESID 470 (N): HA 4.413 4.413 4.332 0.081 RESID 470 (N): C 178.126 178.126 177.625 0.501 RESID 470 (N): CA 56.565 56.565 56.893 -0.328 RESID 470 (N): CB 38.097 38.097 38.221 -0.124 RESID 470 (N): H 8.542 8.542 7.994 0.548 RESID 471 (Q): N 118.154 118.154 119.367 -1.213 RESID 471 (Q): HA 3.966 3.966 3.936 0.030 RESID 471 (Q): C 178.467 178.467 178.088 0.379 RESID 471 (Q): CA 58.794 58.794 58.586 0.208 RESID 471 (Q): CB 28.663 28.663 28.304 0.359 RESID 471 (Q): H 8.019 8.019 7.885 0.134 RESID 472 (A): N 121.731 121.731 121.875 -0.144 RESID 472 (A): HA 4.361 4.361 3.962 0.399 RESID 472 (A): C 180.088 180.088 179.699 0.389 RESID 472 (A): CA 54.335 54.335 55.076 -0.741 RESID 472 (A): CB 18.402 18.402 18.401 0.001 RESID 472 (A): H 7.899 7.899 7.697 0.202 RESID 473 (M): N 116.582 116.582 117.991 -1.409 RESID 473 (M): HA 4.202 4.202 4.127 0.075 RESID 473 (M): C 177.580 177.580 178.795 -1.215 RESID 473 (M): CA 58.135 58.135 59.112 -0.977 RESID 473 (M): CB 33.074 33.074 33.118 -0.044 RESID 473 (M): H 8.282 8.282 8.143 0.139 RESID 474 (M): N 116.477 116.477 114.715 1.762 RESID 474 (M): HA 4.367 4.367 4.328 0.039 RESID 474 (M): C 177.172 177.172 177.548 -0.376 RESID 474 (M): CA 56.718 56.718 57.621 -0.903 RESID 474 (M): CB 32.286 32.286 32.271 0.015 RESID 474 (M): H 7.767 7.767 8.293 -0.526 RESID 475 (S): N 113.601 113.601 117.229 -3.628 RESID 475 (S): HA 4.364 4.364 4.382 -0.018 RESID 475 (S): C 174.095 174.095 175.057 -0.962 RESID 475 (S): CA 59.427 59.427 60.308 -0.881 RESID 475 (S): CB 63.546 63.546 64.261 -0.715 RESID 475 (S): H 7.724 7.724 8.236 -0.512 RESID 476 (N): N 119.377 119.377 119.638 -0.261 RESID 476 (N): HA 4.771 4.771 4.932 -0.161 RESID 476 (N): C 175.523 175.523 174.630 0.893 RESID 476 (N): CA 52.976 52.976 52.441 0.535 RESID 476 (N): CB 38.831 38.831 38.873 -0.042 RESID 476 (N): H 7.751 7.751 8.067 -0.316 RESID 477 (L): N 122.218 122.218 122.402 -0.184 RESID 477 (L): HA 4.229 4.229 4.301 -0.072 RESID 477 (L): C 178.368 178.368 178.511 -0.143 RESID 477 (L): CA 56.784 56.784 56.840 -0.056 RESID 477 (L): CB 41.917 41.917 42.275 -0.358 RESID 477 (L): H 8.473 8.473 8.308 0.165 RESID 478 (T): N 110.640 110.640 113.501 -2.861 RESID 478 (T): HA 4.305 4.305 4.051 0.254 RESID 478 (T): C 174.848 174.848 175.600 -0.752 RESID 478 (T): CA 62.686 62.686 64.095 -1.409 RESID 478 (T): CB 69.360 69.360 68.548 0.812 RESID 478 (T): H 8.094 8.094 8.052 0.042 RESID 479 (R): N 121.396 121.396 120.097 1.299 RESID 479 (R): HA 4.350 4.350 4.298 0.052 RESID 479 (R): C 175.894 175.894 177.242 -1.348 RESID 479 (R): CA 56.119 56.119 58.475 -2.356 RESID 479 (R): CB 30.491 30.491 30.314 0.177 RESID 479 (R): H 7.856 7.856 7.984 -0.128 RESID 480 (Q): N 120.474 120.474 115.710 4.764 RESID 480 (Q): HA 4.344 4.344 4.489 -0.145 RESID 480 (Q): C 176.391 176.391 177.147 -0.756 RESID 480 (Q): CA 56.185 56.185 55.162 1.023 RESID 480 (Q): CB 29.389 29.389 29.167 0.222 RESID 480 (Q): H 8.300 8.300 7.875 0.425 RESID 481 (G): N 109.316 109.316 110.787 -1.471 RESID 481 (G): C 173.483 173.483 175.096 -1.613 RESID 481 (G): CA 45.150 45.150 46.220 -1.070 RESID 481 (G): H 8.432 8.432 7.839 0.593 RESID 482 (S): N 116.049 116.049 116.121 -0.072 RESID 482 (S): HA 4.809 4.809 4.799 0.010 RESID 482 (S): CA 56.710 56.710 55.364 1.346 RESID 482 (S): CB 63.840 63.840 64.601 -0.761 RESID 482 (S): H 8.136 8.136 8.851 -0.715 RESID 483 (P): HA 4.457 4.457 4.454 0.003 RESID 483 (P): C 176.685 176.685 176.348 0.337 RESID 483 (P): CA 64.404 64.404 63.493 0.911 RESID 483 (P): CB 31.819 31.819 31.811 0.008 RESID 484 (D): N 116.015 116.015 117.953 -1.938 RESID 484 (D): HA 4.684 4.684 4.715 -0.031 RESID 484 (D): C 176.477 176.477 175.400 1.077 RESID 484 (D): CA 54.486 54.486 54.847 -0.361 RESID 484 (D): CB 40.090 40.090 40.318 -0.228 RESID 484 (D): H 8.215 8.215 8.332 -0.117 RESID 485 (C): N 114.917 114.917 116.151 -1.234 RESID 485 (C): HA 4.764 4.764 4.849 -0.085 RESID 485 (C): C 172.623 172.623 173.369 -0.746 RESID 485 (C): CA 58.736 58.736 57.555 1.181 RESID 485 (C): CB 28.711 28.711 27.273 1.438 RESID 485 (C): H 7.875 7.875 7.529 0.346 RESID 486 (V): N 122.703 122.703 122.899 -0.196 RESID 486 (V): HA 4.885 4.885 4.707 0.178 RESID 486 (V): C 174.671 174.671 174.513 0.158 RESID 486 (V): CA 62.191 62.191 61.010 1.181 RESID 486 (V): CB 31.878 31.878 33.058 -1.180 RESID 486 (V): H 7.775 7.775 7.579 0.196 RESID 487 (I): N 127.073 127.073 126.480 0.593 RESID 487 (I): HA 5.020 5.020 4.750 0.270 RESID 487 (I): CA 56.763 56.763 57.140 -0.377 RESID 487 (I): CB 40.430 40.430 39.163 1.267 RESID 487 (I): H 9.441 9.441 9.322 0.119 RESID 488 (P): HA 4.798 4.798 5.020 -0.222 RESID 488 (P): C 174.156 174.156 176.428 -2.272 RESID 488 (P): CA 62.663 62.663 62.074 0.589 RESID 488 (P): CB 32.733 32.733 30.535 2.198 RESID 489 (F): N 128.443 128.443 125.529 2.914 RESID 489 (F): HA 5.295 5.295 4.537 0.758 RESID 489 (F): C 173.121 173.121 173.910 -0.789 RESID 489 (F): CA 55.966 55.966 58.786 -2.821 RESID 489 (F): CB 44.840 44.840 42.107 2.733 RESID 489 (F): H 9.412 9.412 8.114 1.298 RESID 490 (L): N 131.955 131.955 124.205 7.750 RESID 490 (L): HA 5.329 5.329 5.158 0.171 RESID 490 (L): C 172.959 172.959 174.038 -1.079 RESID 490 (L): CA 50.978 50.978 51.320 -0.342 RESID 490 (L): CB 43.677 43.677 44.809 -1.132 RESID 490 (L): H 8.632 8.632 7.795 0.837 RESID 491 (P): HA 5.309 5.309 4.792 0.517 RESID 491 (P): C 177.377 177.377 178.045 -0.668 RESID 491 (P): CA 61.775 61.775 61.968 -0.193 RESID 491 (P): CB 32.699 32.699 32.714 -0.015 RESID 492 (L): N 118.486 118.486 120.539 -2.053 RESID 492 (L): HA 2.917 2.917 4.065 -1.148 RESID 492 (L): C 178.113 178.113 178.268 -0.155 RESID 492 (L): CA 57.082 57.082 56.852 0.230 RESID 492 (L): CB 42.076 42.076 41.385 0.691 RESID 492 (L): H 7.964 7.964 8.389 -0.425 RESID 493 (E): N 115.754 115.754 116.992 -1.238 RESID 493 (E): HA 3.953 3.953 4.240 -0.287 RESID 493 (E): C 177.226 177.226 176.418 0.808 RESID 493 (E): CA 59.863 59.863 57.891 1.972 RESID 493 (E): CB 29.576 29.576 30.070 -0.494 RESID 493 (E): H 10.158 10.158 8.287 1.871 RESID 494 (S): N 114.896 114.896 113.251 1.645 RESID 494 (S): HA 4.887 4.887 5.005 -0.118 RESID 494 (S): C 172.574 172.574 172.962 -0.388 RESID 494 (S): CA 56.566 56.566 57.094 -0.528 RESID 494 (S): CB 65.456 65.456 66.974 -1.518 RESID 494 (S): H 8.004 8.004 7.999 0.005 RESID 495 (S): N 116.610 116.610 114.932 1.678 RESID 495 (S): HA 4.900 4.900 4.843 0.057 RESID 495 (S): CA 55.233 55.233 55.617 -0.384 RESID 495 (S): CB 64.160 64.160 65.053 -0.893 RESID 495 (S): H 8.408 8.408 7.860 0.548 RESID 496 (P): HA 4.085 4.085 4.462 -0.377 RESID 496 (P): C 177.827 177.827 177.954 -0.127 RESID 496 (P): CA 65.064 65.064 64.840 0.224 RESID 496 (P): CB 31.532 31.532 31.966 -0.434 RESID 497 (A): N 118.439 118.439 121.313 -2.874 RESID 497 (A): HA 4.222 4.222 4.136 0.086 RESID 497 (A): C 178.406 178.406 178.429 -0.023 RESID 497 (A): CA 53.478 53.478 54.331 -0.853 RESID 497 (A): CB 18.556 18.556 18.252 0.304 RESID 497 (A): H 7.847 7.847 8.074 -0.227 RESID 498 (Q): N 115.038 115.038 115.755 -0.717 RESID 498 (Q): HA 4.253 4.253 4.183 0.070 RESID 498 (Q): C 176.017 176.017 176.145 -0.128 RESID 498 (Q): CA 56.201 56.201 56.665 -0.464 RESID 498 (Q): CB 29.422 29.422 28.661 0.761 RESID 498 (Q): H 7.731 7.731 7.968 -0.237 RESID 499 (L): N 118.979 118.979 119.147 -0.168 RESID 499 (L): HA 4.456 4.456 4.508 -0.052 RESID 499 (L): C 176.893 176.893 176.536 0.357 RESID 499 (L): CA 53.915 53.915 53.567 0.348 RESID 499 (L): CB 41.798 41.798 43.299 -1.501 RESID 499 (L): H 7.309 7.309 7.561 -0.252 RESID 500 (S): N 117.969 117.969 115.005 2.964 RESID 500 (S): HA 4.476 4.476 4.422 0.054 RESID 500 (S): C 176.276 176.276 175.521 0.755 RESID 500 (S): CA 58.151 58.151 58.550 -0.399 RESID 500 (S): CB 64.215 64.215 63.703 0.512 RESID 500 (S): H 8.594 8.594 8.509 0.085 RESID 501 (S): N 119.474 119.474 116.273 3.201 RESID 501 (S): HA 4.262 4.262 4.279 -0.017 RESID 501 (S): C 176.280 176.280 175.322 0.958 RESID 501 (S): CA 61.372 61.372 59.974 1.398 RESID 501 (S): CB 62.704 62.704 62.697 0.007 RESID 501 (S): H 9.124 9.124 8.829 0.295 RESID 502 (D): N 120.361 120.361 120.877 -0.516 RESID 502 (D): HA 4.545 4.545 4.571 -0.026 RESID 502 (D): C 177.585 177.585 178.224 -0.639 RESID 502 (D): CA 56.055 56.055 56.458 -0.403 RESID 502 (D): CB 40.505 40.505 40.641 -0.136 RESID 502 (D): H 8.519 8.519 8.442 0.077 RESID 503 (T): N 116.891 116.891 116.567 0.324 RESID 503 (T): HA 3.865 3.865 3.983 -0.118 RESID 503 (T): C 175.374 175.374 175.702 -0.328 RESID 503 (T): CA 66.725 66.725 65.950 0.775 RESID 503 (T): CB 68.424 68.424 68.826 -0.402 RESID 503 (T): H 7.943 7.943 7.667 0.276 RESID 504 (A): N 122.073 122.073 122.425 -0.352 RESID 504 (A): HA 3.913 3.913 4.203 -0.290 RESID 504 (A): C 180.589 180.589 178.884 1.705 RESID 504 (A): CA 55.519 55.519 54.921 0.598 RESID 504 (A): CB 17.798 17.798 18.174 -0.376 RESID 504 (A): H 8.339 8.339 7.614 0.725 RESID 505 (S): N 112.529 112.529 113.920 -1.391 RESID 505 (S): HA 4.264 4.264 4.305 -0.041 RESID 505 (S): C 177.262 177.262 177.337 -0.075 RESID 505 (S): CA 61.102 61.102 60.478 0.624 RESID 505 (S): CB 62.834 62.834 63.006 -0.172 RESID 505 (S): H 8.028 8.028 7.828 0.200 RESID 506 (L): N 122.315 122.315 123.493 -1.178 RESID 506 (L): HA 4.179 4.179 4.130 0.049 RESID 506 (L): C 178.247 178.247 177.798 0.449 RESID 506 (L): CA 57.170 57.170 57.651 -0.481 RESID 506 (L): CB 42.410 42.410 42.555 -0.145 RESID 506 (L): H 7.914 7.914 8.393 -0.479 RESID 507 (L): N 113.786 113.786 112.676 1.110 RESID 507 (L): HA 4.388 4.388 4.810 -0.422 RESID 507 (L): C 176.983 176.983 176.185 0.798 RESID 507 (L): CA 53.773 53.773 52.829 0.944 RESID 507 (L): CB 41.377 41.377 41.577 -0.200 RESID 507 (L): H 7.535 7.535 7.569 -0.034 RESID 508 (S): N 114.943 114.943 116.768 -1.825 RESID 508 (S): HA 4.172 4.172 4.230 -0.058 RESID 508 (S): C 175.612 175.612 175.430 0.182 RESID 508 (S): CA 60.682 60.682 59.776 0.906 RESID 508 (S): CB 63.232 63.232 62.652 0.580 RESID 508 (S): H 7.294 7.294 7.528 -0.234 RESID 509 (G): N 112.678 112.678 115.376 -2.698 RESID 509 (G): C 173.877 173.877 174.313 -0.436 RESID 509 (G): CA 45.151 45.151 44.793 0.358 RESID 509 (G): H 8.852 8.852 8.299 0.553 RESID 510 (L): N 119.823 119.823 121.681 -1.858 RESID 510 (L): HA 4.765 4.765 4.251 0.514 RESID 510 (L): C 177.267 177.267 176.542 0.725 RESID 510 (L): CA 53.729 53.729 55.197 -1.468 RESID 510 (L): CB 42.739 42.739 42.562 0.177 RESID 510 (L): H 7.665 7.665 7.831 -0.166 RESID 511 (V): N 125.049 125.049 120.701 4.348 RESID 511 (V): HA 3.855 3.855 4.206 -0.351 RESID 511 (V): C 174.073 174.073 174.130 -0.057 RESID 511 (V): CA 63.436 63.436 61.190 2.246 RESID 511 (V): CB 31.604 31.604 33.070 -1.466 RESID 511 (V): H 8.984 8.984 8.441 0.543 RESID 512 (R): N 122.701 122.701 126.543 -3.842 RESID 512 (R): HA 4.843 4.843 4.718 0.125 RESID 512 (R): C 176.203 176.203 175.457 0.746 RESID 512 (R): CA 54.550 54.550 55.831 -1.281 RESID 512 (R): CB 32.540 32.540 30.988 1.552 RESID 512 (R): H 8.019 8.019 8.380 -0.361 RESID 513 (L): N 123.391 123.391 128.118 -4.727 RESID 513 (L): HA 4.516 4.516 4.342 0.174 RESID 513 (L): C 173.815 173.815 174.791 -0.976 RESID 513 (L): CA 53.633 53.633 53.384 0.249 RESID 513 (L): CB 44.462 44.462 43.447 1.015 RESID 513 (L): H 8.517 8.517 8.290 0.227 RESID 514 (D): N 122.790 122.790 119.763 3.027 RESID 514 (D): HA 4.848 4.848 4.564 0.284 RESID 514 (D): C 176.629 176.629 175.853 0.776 RESID 514 (D): CA 52.123 52.123 52.527 -0.404 RESID 514 (D): CB 41.785 41.785 44.238 -2.453 RESID 514 (D): H 8.688 8.688 7.690 0.998 RESID 515 (E): N 128.436 128.436 121.483 6.953 RESID 515 (E): HA 2.750 2.750 3.946 -1.196 RESID 515 (E): C 176.209 176.209 176.022 0.187 RESID 515 (E): CA 56.896 56.896 57.662 -0.766 RESID 515 (E): CB 30.960 30.960 29.599 1.361 RESID 515 (E): H 8.598 8.598 7.886 0.712 RESID 516 (H): N 110.701 110.701 113.125 -2.424 RESID 516 (H): HA 4.081 4.081 4.927 -0.846 RESID 516 (H): C 175.565 175.565 173.913 1.652 RESID 516 (H): CA 56.858 56.858 53.787 3.071 RESID 516 (H): CB 27.897 27.897 29.095 -1.198 RESID 516 (H): H 8.553 8.553 7.604 0.949 RESID 517 (S): N 112.045 112.045 115.552 -3.507 RESID 517 (S): HA 4.308 4.308 4.787 -0.479 RESID 517 (S): C 177.157 177.157 174.669 2.488 RESID 517 (S): CA 58.186 58.186 56.826 1.360 RESID 517 (S): CB 63.986 63.986 65.117 -1.131 RESID 517 (S): H 7.512 7.512 7.687 -0.175 RESID 518 (Q): N 127.884 127.884 126.745 1.139 RESID 518 (Q): HA 4.297 4.297 4.251 0.046 RESID 518 (Q): C 177.235 177.235 176.489 0.746 RESID 518 (Q): CA 58.422 58.422 57.906 0.516 RESID 518 (Q): CB 28.735 28.735 28.648 0.087 RESID 518 (Q): H 9.310 9.310 8.954 0.356 RESID 519 (I): N 111.667 111.667 118.871 -7.204 RESID 519 (I): HA 4.798 4.798 4.042 0.756 RESID 519 (I): C 175.253 175.253 176.777 -1.524 RESID 519 (I): CA 60.200 60.200 61.952 -1.752 RESID 519 (I): CB 38.015 38.015 38.141 -0.126 RESID 519 (I): H 7.921 7.921 7.329 0.592 RESID 520 (F): N 121.682 121.682 122.458 -0.776 RESID 520 (F): HA 4.072 4.072 3.970 0.102 RESID 520 (F): C 175.723 175.723 176.053 -0.330 RESID 520 (F): CA 61.984 61.984 60.034 1.950 RESID 520 (F): CB 39.425 39.425 37.708 1.717 RESID 520 (F): H 7.367 7.367 8.293 -0.926 RESID 521 (A): N 118.619 118.619 121.897 -3.278 RESID 521 (A): HA 3.617 3.617 3.289 0.328 RESID 521 (A): C 180.586 180.586 179.528 1.058 RESID 521 (A): CA 55.880 55.880 54.956 0.924 RESID 521 (A): CB 17.752 17.752 17.794 -0.042 RESID 521 (A): H 8.944 8.944 8.222 0.722 RESID 522 (R): N 119.417 119.417 117.511 1.906 RESID 522 (R): HA 4.070 4.070 4.095 -0.025 RESID 522 (R): C 178.525 178.525 178.467 0.058 RESID 522 (R): CA 58.514 58.514 58.368 0.146 RESID 522 (R): CB 29.929 29.929 29.779 0.151 RESID 522 (R): H 7.688 7.688 8.346 -0.658 RESID 523 (K): N 120.201 120.201 119.176 1.025 RESID 523 (K): HA 3.998 3.998 4.145 -0.147 RESID 523 (K): C 180.766 180.766 178.713 2.053 RESID 523 (K): CA 59.113 59.113 58.440 0.673 RESID 523 (K): CB 31.681 31.681 32.309 -0.628 RESID 523 (K): H 8.144 8.144 7.673 0.471 RESID 524 (V): N 122.946 122.946 120.196 2.750 RESID 524 (V): HA 3.206 3.206 3.915 -0.709 RESID 524 (V): C 177.447 177.447 176.785 0.662 RESID 524 (V): CA 67.707 67.707 64.741 2.966 RESID 524 (V): CB 31.564 31.564 31.500 0.064 RESID 524 (V): H 8.499 8.499 8.490 0.009 RESID 525 (A): N 121.366 121.366 120.706 0.660 RESID 525 (A): HA 4.059 4.059 4.101 -0.042 RESID 525 (A): C 179.495 179.495 179.078 0.417 RESID 525 (A): CA 54.805 54.805 54.506 0.299 RESID 525 (A): CB 17.868 17.868 18.276 -0.408 RESID 525 (A): H 7.531 7.531 8.328 -0.797 RESID 526 (N): N 112.552 112.552 115.813 -3.261 RESID 526 (N): HA 4.485 4.485 4.572 -0.087 RESID 526 (N): C 176.029 176.029 177.313 -1.284 RESID 526 (N): CA 54.791 54.791 55.665 -0.874 RESID 526 (N): CB 39.349 39.349 38.307 1.042 RESID 526 (N): H 7.811 7.811 7.609 0.202 RESID 527 (T): N 116.217 116.217 115.562 0.655 RESID 527 (T): HA 3.811 3.811 3.840 -0.029 RESID 527 (T): C 174.620 174.620 175.633 -1.013 RESID 527 (T): CA 65.862 65.862 65.192 0.670 RESID 527 (T): CB 69.388 69.388 68.880 0.508 RESID 527 (T): H 7.710 7.710 7.410 0.300 RESID 528 (F): N 119.741 119.741 121.739 -1.998 RESID 528 (F): HA 4.222 4.222 4.257 -0.035 RESID 528 (F): C 174.476 174.476 174.971 -0.495 RESID 528 (F): CA 56.401 56.401 56.804 -0.403 RESID 528 (F): CB 37.728 37.728 36.452 1.276 RESID 528 (F): H 7.733 7.733 8.077 -0.344 RESID 529 (K): N 119.379 119.379 121.776 -2.397 RESID 529 (K): HA 4.604 4.604 4.494 0.110 RESID 529 (K): C 176.161 176.161 175.949 0.212 RESID 529 (K): CA 54.778 54.778 55.581 -0.803 RESID 529 (K): CB 32.836 32.836 32.043 0.793 RESID 529 (K): H 7.092 7.092 7.359 -0.267 RESID 530 (P): HA 4.332 4.332 4.329 0.003 RESID 530 (P): C 178.716 178.716 177.605 1.111 RESID 530 (P): CA 66.015 66.015 65.314 0.701 RESID 530 (P): CB 32.163 32.163 31.566 0.597 RESID 531 (H): N 114.389 114.389 114.740 -0.351 RESID 531 (H): HA 4.511 4.511 4.538 -0.027 RESID 531 (H): C 177.418 177.418 175.624 1.794 RESID 531 (H): CA 58.915 58.915 57.932 0.983 RESID 531 (H): CB 28.954 28.954 29.112 -0.158 RESID 531 (H): H 8.886 8.886 8.654 0.232 RESID 532 (R): N 120.008 120.008 119.018 0.990 RESID 532 (R): HA 4.275 4.275 4.360 -0.085 RESID 532 (R): C 178.359 178.359 177.792 0.567 RESID 532 (R): CA 57.885 57.885 56.709 1.176 RESID 532 (R): CB 30.175 30.175 30.945 -0.770 RESID 532 (R): H 7.484 7.484 7.171 0.313 RESID 533 (L): N 119.739 119.739 120.148 -0.409 RESID 533 (L): HA 4.155 4.155 4.084 0.071 RESID 533 (L): C 179.339 179.339 178.965 0.374 RESID 533 (L): CA 57.764 57.764 58.235 -0.471 RESID 533 (L): CB 40.910 40.910 40.985 -0.075 RESID 533 (L): H 7.914 7.914 8.309 -0.395 RESID 534 (Q): N 118.297 118.297 116.396 1.901 RESID 534 (Q): HA 4.063 4.063 4.220 -0.157 RESID 534 (Q): C 178.342 178.342 177.943 0.399 RESID 534 (Q): CA 58.353 58.353 58.014 0.339 RESID 534 (Q): CB 28.372 28.372 28.827 -0.455 RESID 534 (Q): H 8.500 8.500 7.683 0.817 RESID 535 (A): N 122.656 122.656 122.533 0.123 RESID 535 (A): HA 4.228 4.228 4.211 0.017 RESID 535 (A): C 180.402 180.402 179.424 0.978 RESID 535 (A): CA 54.676 54.676 53.961 0.715 RESID 535 (A): CB 18.251 18.251 18.076 0.175 RESID 535 (A): H 7.927 7.927 7.667 0.260 RESID 536 (R): N 118.026 118.026 117.350 0.676 RESID 536 (R): HA 4.222 4.222 4.131 0.091 RESID 536 (R): C 178.212 178.212 177.766 0.446 RESID 536 (R): CA 57.615 57.615 58.226 -0.611 RESID 536 (R): CB 28.892 28.892 30.219 -1.327 RESID 536 (R): H 7.999 7.999 8.354 -0.355 RESID 537 (K): N 121.601 121.601 116.898 4.703 RESID 537 (K): HA 3.203 3.203 4.129 -0.926 RESID 537 (K): C 177.673 177.673 177.798 -0.125 RESID 537 (K): CA 58.975 58.975 57.317 1.658 RESID 537 (K): CB 32.123 32.123 32.802 -0.679 RESID 537 (K): H 8.030 8.030 7.501 0.529 RESID 538 (A): N 121.203 121.203 122.749 -1.546 RESID 538 (A): HA 4.118 4.118 4.033 0.085 RESID 538 (A): C 180.306 180.306 180.105 0.201 RESID 538 (A): CA 54.621 54.621 54.956 -0.335 RESID 538 (A): CB 18.087 18.087 17.978 0.109 RESID 538 (A): H 8.129 8.129 7.702 0.427 RESID 539 (M): N 117.981 117.981 117.164 0.817 RESID 539 (M): HA 4.247 4.247 4.299 -0.052 RESID 539 (M): C 177.675 177.675 178.131 -0.456 RESID 539 (M): CA 57.837 57.837 59.075 -1.238 RESID 539 (M): CB 32.607 32.607 32.197 0.410 RESID 539 (M): H 7.821 7.821 7.937 -0.116 RESID 540 (W): N 122.038 122.038 120.389 1.649 RESID 540 (W): HA 4.392 4.392 4.198 0.194 RESID 540 (W): C 177.624 177.624 178.638 -1.014 RESID 540 (W): CA 60.142 60.142 60.255 -0.113 RESID 540 (W): CB 28.595 28.595 28.050 0.545 RESID 540 (W): H 7.884 7.884 7.833 0.051 RESID 541 (R): N 119.798 119.798 117.738 2.060 RESID 541 (R): HA 3.493 3.493 3.852 -0.359 RESID 541 (R): C 177.930 177.930 178.956 -1.026 RESID 541 (R): CA 58.114 58.114 59.728 -1.614 RESID 541 (R): CB 30.185 30.185 29.798 0.387 RESID 541 (R): H 8.418 8.418 8.142 0.276 RESID 542 (K): N 119.514 119.514 118.584 0.930 RESID 542 (K): HA 4.062 4.062 4.190 -0.128 RESID 542 (K): C 178.340 178.340 179.183 -0.843 RESID 542 (K): CA 58.531 58.531 58.632 -0.101 RESID 542 (K): CB 32.362 32.362 32.353 0.009 RESID 542 (K): H 7.761 7.761 8.234 -0.473 RESID 543 (E): N 119.434 119.434 119.600 -0.166 RESID 543 (E): HA 4.037 4.037 4.020 0.017 RESID 543 (E): C 178.129 178.129 178.404 -0.275 RESID 543 (E): CA 58.090 58.090 58.756 -0.666 RESID 543 (E): CB 29.169 29.169 29.173 -0.004 RESID 543 (E): H 7.951 7.951 8.123 -0.172 RESID 544 (Q): N 118.371 118.371 116.897 1.474 RESID 544 (Q): HA 3.836 3.836 4.284 -0.448 RESID 544 (Q): C 177.303 177.303 176.286 1.017 RESID 544 (Q): CA 57.026 57.026 56.612 0.414 RESID 544 (Q): CB 28.677 28.677 29.186 -0.509 RESID 544 (Q): H 8.034 8.034 8.178 -0.144 N HA C CA CB H RESID 388 (S): -0.222 -0.006 0.121 -0.764 0.507 -0.141 RESID 389 (S): 2.038 -0.108 0.940 0.556 0.040 0.749 RESID 390 (S): 0.617 -0.183 0.748 0.340 -0.686 0.863 RESID 391 (E): -2.858 -0.173 -0.461 1.030 -0.076 -0.003 RESID 392 (Q): 1.725 0.220 -0.432 -1.132 0.502 -0.093 RESID 393 (K): 1.916 -0.173 -1.649 -0.525 1.097 -0.217 RESID 394 (F): -3.785 -0.095 0.877 -0.443 -0.599 -0.784 RESID 395 (Y): 6.547 -0.123 0.369 1.784 -0.176 1.086 RESID 396 (N): 1.049 0.001 2.277 2.314 -3.162 -0.144 RESID 397 (F): -3.488 0.893 -1.227 -0.795 0.936 -0.321 RESID 398 (V): -5.561 0.620 -1.104 -2.647 1.628 -0.306 RESID 399 (I): -3.646 0.179 -1.200 -0.206 1.469 0.455 RESID 400 (L): 1.208 1.081 0.323 -0.645 0.467 0.860 RESID 401 (H): -3.356 1.206 1.394 -1.314 3.289 0.108 RESID 402 (A): 2.192 -0.254 3.205 1.429 -2.204 1.323 RESID 403 (R): 10.436 -0.105 1.960 1.972 -0.054 1.421 RESID 404 (A): -1.546 -0.253 0.913 1.633 0.624 0.842 RESID 405 (D): -5.079 0.209 1.546 -0.342 1.202 -0.761 RESID 406 (E): 0.492 -0.495 -0.863 1.157 0.163 0.145 RESID 407 (H): -2.120 0.147 0.653 0.289 -0.313 -0.017 RESID 408 (I): -0.140 0.077 -0.601 0.871 0.868 0.023 RESID 409 (A): -1.650 -0.296 -1.308 0.515 -0.105 0.371 RESID 410 (L): -1.236 -0.008 -0.572 0.315 0.194 -0.516 RESID 411 (R): 2.764 -0.164 1.365 0.815 -1.482 -0.148 RESID 412 (V): -0.651 -0.441 -0.991 1.139 0.131 0.486 RESID 413 (R): 1.633 -0.321 -1.977 0.990 0.287 -0.081 RESID 414 (E): -3.247 -0.102 0.321 0.298 -0.125 0.195 RESID 415 (K): 2.826 0.168 -1.214 0.257 0.827 0.701 RESID 416 (L): -0.849 -0.040 0.550 0.198 -0.119 -0.188 RESID 417 (E): -0.274 0.159 2.868 -0.046 -0.456 -0.067 RESID 418 (A): 3.563 0.140 0.081 0.178 -0.622 0.251 RESID 419 (L): 1.852 0.370 -1.413 -1.769 -0.485 -0.049 RESID 420 (G): 1.424 ----- 0.036 0.100 ----- -0.122 RESID 421 (V): 0.143 0.545 ----- -2.067 -2.105 -0.030 RESID 422 (P): ----- -0.000 -0.856 -0.041 0.154 ----- RESID 423 (D): -6.025 -0.002 -2.434 -0.975 -1.893 0.260 RESID 424 (G): -3.703 ----- 1.249 -1.921 ----- -0.093 RESID 425 (A): -4.493 0.306 1.705 -1.017 3.076 0.298 RESID 426 (T): -1.798 0.671 0.306 -0.703 -1.243 0.551 RESID 427 (F): -5.299 -0.305 -2.683 3.796 3.503 0.545 RESID 428 (C): 3.884 -1.547 -0.678 1.259 -3.769 -0.647 RESID 429 (E): 7.563 -0.180 -1.059 0.202 -1.062 -0.063 RESID 430 (D): 0.422 0.203 -0.118 -1.417 1.546 -0.392 RESID 431 (F): -0.409 -0.256 -0.217 2.139 0.920 -0.211 RESID 432 (Q): 3.138 0.500 0.965 -1.290 2.287 -0.470 RESID 433 (V): 7.769 0.059 -0.864 1.977 0.479 0.688 RESID 434 (H): 4.793 0.439 -0.476 -1.956 -0.049 0.459 RESID 435 (G): 3.324 ----- -0.368 1.062 ----- 1.305 RESID 436 (R): 1.340 0.064 1.206 -0.082 0.979 -0.095 RESID 437 (G): 2.761 ----- 0.323 1.096 ----- 0.543 RESID 438 (E): -1.523 -0.222 -0.310 0.319 0.059 0.189 RESID 439 (L): 1.389 0.115 0.327 -0.208 1.314 0.210 RESID 440 (S): 0.969 -0.069 0.183 0.403 0.483 0.656 RESID 441 (C): ----- -1.063 ----- -2.277 ----- ----- RESID 442 (L): ----- -1.503 -0.585 0.316 -1.368 ----- RESID 443 (Q): 0.938 -0.480 0.286 0.886 1.221 0.035 RESID 444 (D): -0.965 0.345 1.128 0.554 0.998 -1.275 RESID 445 (A): 0.037 -0.577 -0.238 0.768 -1.539 -0.052 RESID 446 (I): -0.518 -0.296 1.657 0.672 -0.289 0.301 RESID 447 (D): 0.002 -0.216 0.061 0.873 -1.648 1.070 RESID 448 (H): -6.049 0.056 -4.854 -2.256 -1.932 -0.758 RESID 449 (S): -2.585 0.625 -0.586 -1.073 2.441 -0.414 RESID 450 (A): -3.650 0.243 -0.055 0.183 -0.406 -0.607 RESID 451 (F): -2.409 0.473 -0.202 0.478 1.885 -0.872 RESID 452 (I): 0.329 0.377 -1.193 -1.188 1.625 0.056 RESID 453 (I): -1.159 0.280 -0.174 -1.029 -1.101 1.156 RESID 454 (L): -2.179 -0.079 -1.854 -0.557 0.314 -0.504 RESID 455 (L): -1.120 0.127 -2.353 0.409 0.284 -0.729 RESID 456 (L): 1.066 -0.314 -1.360 0.815 1.434 -0.100 RESID 457 (T): 0.340 0.003 0.936 -0.143 0.845 -1.173 RESID 458 (S): -3.734 0.120 -0.101 0.252 0.161 0.311 RESID 459 (N): -1.305 0.043 -0.935 0.152 -0.015 0.624 RESID 460 (F): 3.517 -0.009 -0.389 0.668 0.281 -0.310 RESID 461 (D): ----- 0.053 -0.368 0.155 -2.474 ----- RESID 462 (C): 2.743 -0.618 -1.392 2.499 -0.894 -0.195 RESID 463 (R): 0.192 -0.176 -0.053 1.314 0.790 0.284 RESID 464 (L): -0.005 -0.049 1.252 -0.448 0.679 0.257 RESID 465 (S): -1.830 0.207 -0.422 1.027 0.423 0.265 RESID 466 (L): -2.639 -0.035 0.027 0.400 0.657 0.618 RESID 467 (H): -0.686 0.052 -0.284 0.484 -1.434 -0.327 RESID 468 (Q): -0.629 0.003 1.316 0.708 -0.596 0.096 RESID 469 (V): -0.125 -0.176 -0.003 1.265 0.465 0.477 RESID 470 (N): 0.221 0.081 0.501 -0.328 -0.124 0.548 RESID 471 (Q): -1.213 0.030 0.379 0.208 0.359 0.134 RESID 472 (A): -0.144 0.399 0.389 -0.741 0.001 0.202 RESID 473 (M): -1.409 0.075 -1.215 -0.977 -0.044 0.139 RESID 474 (M): 1.762 0.039 -0.376 -0.903 0.015 -0.526 RESID 475 (S): -3.628 -0.018 -0.962 -0.881 -0.715 -0.512 RESID 476 (N): -0.261 -0.161 0.893 0.535 -0.042 -0.316 RESID 477 (L): -0.184 -0.072 -0.143 -0.056 -0.358 0.165 RESID 478 (T): -2.861 0.254 -0.752 -1.409 0.812 0.042 RESID 479 (R): 1.299 0.052 -1.348 -2.356 0.177 -0.128 RESID 480 (Q): 4.764 -0.145 -0.756 1.023 0.222 0.425 RESID 481 (G): -1.471 ----- -1.613 -1.070 ----- 0.593 RESID 482 (S): -0.072 0.010 ----- 1.346 -0.761 -0.715 RESID 483 (P): ----- 0.003 0.337 0.911 0.008 ----- RESID 484 (D): -1.938 -0.031 1.077 -0.361 -0.228 -0.117 RESID 485 (C): -1.234 -0.085 -0.746 1.181 1.438 0.346 RESID 486 (V): -0.196 0.178 0.158 1.181 -1.180 0.196 RESID 487 (I): 0.593 0.270 ----- -0.377 1.267 0.119 RESID 488 (P): ----- -0.222 -2.272 0.589 2.198 ----- RESID 489 (F): 2.914 0.758 -0.789 -2.821 2.733 1.298 RESID 490 (L): 7.750 0.171 -1.079 -0.342 -1.132 0.837 RESID 491 (P): ----- 0.517 -0.668 -0.193 -0.015 ----- RESID 492 (L): -2.053 -1.148 -0.155 0.230 0.691 -0.425 RESID 493 (E): -1.238 -0.287 0.808 1.972 -0.494 1.871 RESID 494 (S): 1.645 -0.118 -0.388 -0.528 -1.518 0.005 RESID 495 (S): 1.678 0.057 ----- -0.384 -0.893 0.548 RESID 496 (P): ----- -0.377 -0.127 0.224 -0.434 ----- RESID 497 (A): -2.874 0.086 -0.023 -0.853 0.304 -0.227 RESID 498 (Q): -0.717 0.070 -0.128 -0.464 0.761 -0.237 RESID 499 (L): -0.168 -0.052 0.357 0.348 -1.501 -0.252 RESID 500 (S): 2.964 0.054 0.755 -0.399 0.512 0.085 RESID 501 (S): 3.201 -0.017 0.958 1.398 0.007 0.295 RESID 502 (D): -0.516 -0.026 -0.639 -0.403 -0.136 0.077 RESID 503 (T): 0.324 -0.118 -0.328 0.775 -0.402 0.276 RESID 504 (A): -0.352 -0.290 1.705 0.598 -0.376 0.725 RESID 505 (S): -1.391 -0.041 -0.075 0.624 -0.172 0.200 RESID 506 (L): -1.178 0.049 0.449 -0.481 -0.145 -0.479 RESID 507 (L): 1.110 -0.422 0.798 0.944 -0.200 -0.034 RESID 508 (S): -1.825 -0.058 0.182 0.906 0.580 -0.234 RESID 509 (G): -2.698 ----- -0.436 0.358 ----- 0.553 RESID 510 (L): -1.858 0.514 0.725 -1.468 0.177 -0.166 RESID 511 (V): 4.348 -0.351 -0.057 2.246 -1.466 0.543 RESID 512 (R): -3.842 0.125 0.746 -1.281 1.552 -0.361 RESID 513 (L): -4.727 0.174 -0.976 0.249 1.015 0.227 RESID 514 (D): 3.027 0.284 0.776 -0.404 -2.453 0.998 RESID 515 (E): 6.953 -1.196 0.187 -0.766 1.361 0.712 RESID 516 (H): -2.424 -0.846 1.652 3.071 -1.198 0.949 RESID 517 (S): -3.507 -0.479 2.488 1.360 -1.131 -0.175 RESID 518 (Q): 1.139 0.046 0.746 0.516 0.087 0.356 RESID 519 (I): -7.204 0.756 -1.524 -1.752 -0.126 0.592 RESID 520 (F): -0.776 0.102 -0.330 1.950 1.717 -0.926 RESID 521 (A): -3.278 0.328 1.058 0.924 -0.042 0.722 RESID 522 (R): 1.906 -0.025 0.058 0.146 0.151 -0.658 RESID 523 (K): 1.025 -0.147 2.053 0.673 -0.628 0.471 RESID 524 (V): 2.750 -0.709 0.662 2.966 0.064 0.009 RESID 525 (A): 0.660 -0.042 0.417 0.299 -0.408 -0.797 RESID 526 (N): -3.261 -0.087 -1.284 -0.874 1.042 0.202 RESID 527 (T): 0.655 -0.029 -1.013 0.670 0.508 0.300 RESID 528 (F): -1.998 -0.035 -0.495 -0.403 1.276 -0.344 RESID 529 (K): -2.397 0.110 0.212 -0.803 0.793 -0.267 RESID 530 (P): ----- 0.003 1.111 0.701 0.597 ----- RESID 531 (H): -0.351 -0.027 1.794 0.983 -0.158 0.232 RESID 532 (R): 0.990 -0.085 0.567 1.176 -0.770 0.313 RESID 533 (L): -0.409 0.071 0.374 -0.471 -0.075 -0.395 RESID 534 (Q): 1.901 -0.157 0.399 0.339 -0.455 0.817 RESID 535 (A): 0.123 0.017 0.978 0.715 0.175 0.260 RESID 536 (R): 0.676 0.091 0.446 -0.611 -1.327 -0.355 RESID 537 (K): 4.703 -0.926 -0.125 1.658 -0.679 0.529 RESID 538 (A): -1.546 0.085 0.201 -0.335 0.109 0.427 RESID 539 (M): 0.817 -0.052 -0.456 -1.238 0.410 -0.116 RESID 540 (W): 1.649 0.194 -1.014 -0.113 0.545 0.051 RESID 541 (R): 2.060 -0.359 -1.026 -1.614 0.387 0.276 RESID 542 (K): 0.930 -0.128 -0.843 -0.101 0.009 -0.473 RESID 543 (E): -0.166 0.017 -0.275 -0.666 -0.004 -0.172 RESID 544 (Q): 1.474 -0.448 1.017 0.414 -0.509 -0.144 DATA CS_STAT_INFO N RMS: 2.860 ppm Count: 149 Average Difference: 0.023 +/- 2.869 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 164 Average Difference: 0.022 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 153 Average Difference: 0.031 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 158 Average Difference: -0.137 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 151 Average Difference: -0.078 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 149 Average Difference: -0.115 +/- 0.533 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 121.961 2.185 RESID 387 (E): HA 4.439 4.439 4.462 -0.023 RESID 387 (E): C 176.100 176.100 176.570 -0.470 RESID 387 (E): CA 56.420 56.420 56.357 0.063 RESID 387 (E): CB 30.366 30.366 30.335 0.031 RESID 387 (E): H 8.902 8.902 8.347 0.555 RESID 388 (S): N 117.607 117.607 117.113 0.494 RESID 388 (S): HA 4.503 4.503 4.551 -0.048 RESID 388 (S): C 174.684 174.684 173.785 0.899 RESID 388 (S): CA 58.374 58.374 58.090 0.284 RESID 388 (S): CB 63.849 63.849 62.899 0.950 RESID 388 (S): H 8.613 8.613 8.329 0.284 RESID 389 (S): N 117.752 117.752 116.571 1.181 RESID 389 (S): HA 4.511 4.511 4.297 0.214 RESID 389 (S): C 174.805 174.805 173.843 0.962 RESID 389 (S): CA 58.504 58.504 58.028 0.477 RESID 389 (S): CB 63.758 63.758 63.316 0.442 RESID 389 (S): H 8.508 8.508 7.982 0.526 RESID 390 (S): N 117.479 117.479 116.055 1.424 RESID 390 (S): HA 4.469 4.469 4.338 0.131 RESID 390 (S): C 174.484 174.484 174.873 -0.389 RESID 390 (S): CA 58.619 58.619 58.810 -0.191 RESID 390 (S): CB 63.764 63.764 63.296 0.468 RESID 390 (S): H 8.398 8.398 8.121 0.277 RESID 391 (E): N 122.274 122.274 128.055 -5.781 RESID 391 (E): HA 4.309 4.309 4.411 -0.102 RESID 391 (E): C 176.260 176.260 175.686 0.574 RESID 391 (E): CA 56.530 56.530 55.927 0.603 RESID 391 (E): CB 30.322 30.322 30.620 -0.298 RESID 391 (E): H 8.305 8.305 8.540 -0.235 RESID 392 (Q): N 121.310 121.310 117.887 3.423 RESID 392 (Q): HA 4.315 4.315 4.611 -0.296 RESID 392 (Q): C 175.092 175.092 174.899 0.193 RESID 392 (Q): CA 55.606 55.606 55.469 0.137 RESID 392 (Q): CB 29.730 29.730 30.783 -1.053 RESID 392 (Q): H 8.355 8.355 8.466 -0.112 RESID 393 (K): N 123.136 123.136 122.120 1.016 RESID 393 (K): HA 4.156 4.156 4.549 -0.393 RESID 393 (K): C 173.491 173.491 174.718 -1.227 RESID 393 (K): CA 55.798 55.798 55.995 -0.197 RESID 393 (K): CB 33.717 33.717 33.913 -0.196 RESID 393 (K): H 8.124 8.124 8.231 -0.107 RESID 394 (F): N 121.590 121.590 121.661 -0.071 RESID 394 (F): HA 4.305 4.305 4.216 0.089 RESID 394 (F): C 174.274 174.274 174.924 -0.650 RESID 394 (F): CA 56.506 56.506 56.876 -0.370 RESID 394 (F): CB 41.095 41.095 39.961 1.134 RESID 394 (F): H 7.698 7.698 8.418 -0.720 RESID 395 (Y): N 125.520 125.520 119.590 5.930 RESID 395 (Y): HA 4.599 4.599 4.563 0.036 RESID 395 (Y): C 175.771 175.771 175.417 0.354 RESID 395 (Y): CA 56.834 56.834 55.729 1.105 RESID 395 (Y): CB 39.240 39.240 40.966 -1.726 RESID 395 (Y): H 8.392 8.392 7.905 0.487 RESID 396 (N): N 119.959 119.959 116.844 3.115 RESID 396 (N): HA 4.844 4.844 4.954 -0.110 RESID 396 (N): C 175.695 175.695 173.590 2.105 RESID 396 (N): CA 55.267 55.267 53.235 2.032 RESID 396 (N): CB 38.726 38.726 41.034 -2.308 RESID 396 (N): H 8.698 8.698 8.420 0.278 RESID 397 (F): N 108.003 108.003 113.184 -5.181 RESID 397 (F): HA 5.835 5.835 5.040 0.795 RESID 397 (F): C 171.769 171.769 173.320 -1.551 RESID 397 (F): CA 55.640 55.640 57.010 -1.370 RESID 397 (F): CB 41.175 41.175 40.651 0.524 RESID 397 (F): H 6.945 6.945 7.303 -0.358 RESID 398 (V): N 116.859 116.859 120.715 -3.856 RESID 398 (V): HA 4.632 4.632 4.462 0.170 RESID 398 (V): C 173.392 173.392 174.781 -1.389 RESID 398 (V): CA 58.524 58.524 61.910 -3.386 RESID 398 (V): CB 34.191 34.191 33.928 0.263 RESID 398 (V): H 8.248 8.248 8.745 -0.497 RESID 399 (I): N 126.593 126.593 128.998 -2.405 RESID 399 (I): HA 4.669 4.669 4.303 0.366 RESID 399 (I): C 174.745 174.745 176.111 -1.366 RESID 399 (I): CA 60.413 60.413 61.314 -0.901 RESID 399 (I): CB 39.068 39.068 37.094 1.974 RESID 399 (I): H 8.813 8.813 8.512 0.301 RESID 400 (L): N 131.458 131.458 130.593 0.865 RESID 400 (L): HA 5.461 5.461 4.709 0.752 RESID 400 (L): C 175.546 175.546 174.794 0.752 RESID 400 (L): CA 54.141 54.141 54.199 -0.058 RESID 400 (L): CB 42.434 42.434 41.947 0.487 RESID 400 (L): H 9.646 9.646 9.032 0.614 RESID 401 (H): N 115.280 115.280 119.946 -4.666 RESID 401 (H): HA 5.315 5.315 4.309 1.006 RESID 401 (H): C 173.824 173.824 172.891 0.933 RESID 401 (H): CA 53.036 53.036 53.999 -0.963 RESID 401 (H): CB 34.520 34.520 32.042 2.478 RESID 401 (H): H 7.941 7.941 8.091 -0.150 RESID 402 (A): N 124.127 124.127 122.695 1.432 RESID 402 (A): HA 4.716 4.716 4.345 0.371 RESID 402 (A): C 181.612 181.612 176.805 4.807 RESID 402 (A): CA 51.171 51.171 52.235 -1.064 RESID 402 (A): CB 19.500 19.500 19.981 -0.481 RESID 402 (A): H 9.537 9.537 8.802 0.735 RESID 403 (R): N 131.985 131.985 118.773 13.212 RESID 403 (R): HA 4.060 4.060 3.963 0.097 RESID 403 (R): C 178.742 178.742 176.254 2.488 RESID 403 (R): CA 60.863 60.863 57.429 3.434 RESID 403 (R): CB 29.463 29.463 29.825 -0.362 RESID 403 (R): H 10.351 10.351 8.725 1.626 RESID 404 (A): N 119.191 119.191 119.833 -0.642 RESID 404 (A): HA 4.234 4.234 4.471 -0.237 RESID 404 (A): C 177.719 177.719 176.639 1.080 RESID 404 (A): CA 54.034 54.034 52.005 2.030 RESID 404 (A): CB 18.781 18.781 18.572 0.209 RESID 404 (A): H 8.993 8.993 8.033 0.960 RESID 405 (D): N 113.590 113.590 118.847 -5.257 RESID 405 (D): HA 4.993 4.993 4.895 0.098 RESID 405 (D): C 176.722 176.722 176.086 0.636 RESID 405 (D): CA 53.385 53.385 54.061 -0.676 RESID 405 (D): CB 42.861 42.861 41.688 1.173 RESID 405 (D): H 7.682 7.682 8.272 -0.590 RESID 406 (E): N 122.708 122.708 121.699 1.009 RESID 406 (E): HA 3.070 3.070 3.825 -0.755 RESID 406 (E): C 176.516 176.516 177.475 -0.959 RESID 406 (E): CA 60.631 60.631 60.381 0.250 RESID 406 (E): CB 29.773 29.773 29.894 -0.121 RESID 406 (E): H 7.718 7.718 8.435 -0.717 RESID 407 (H): N 114.383 114.383 117.233 -2.850 RESID 407 (H): HA 4.240 4.240 4.169 0.071 RESID 407 (H): C 177.423 177.423 176.761 0.662 RESID 407 (H): CA 59.169 59.169 58.660 0.508 RESID 407 (H): CB 27.784 27.784 28.133 -0.348 RESID 407 (H): H 8.968 8.968 8.817 0.151 RESID 408 (I): N 120.740 120.740 119.961 0.779 RESID 408 (I): HA 3.497 3.497 3.280 0.217 RESID 408 (I): C 176.712 176.712 178.081 -1.369 RESID 408 (I): CA 64.645 64.645 63.987 0.658 RESID 408 (I): CB 38.068 38.068 37.212 0.856 RESID 408 (I): H 6.892 6.892 7.056 -0.164 RESID 409 (A): N 120.791 120.791 122.752 -1.961 RESID 409 (A): HA 3.476 3.476 3.632 -0.156 RESID 409 (A): C 178.342 178.342 178.988 -0.646 RESID 409 (A): CA 55.587 55.587 54.927 0.660 RESID 409 (A): CB 17.885 17.885 17.991 -0.106 RESID 409 (A): H 7.699 7.699 7.484 0.215 RESID 410 (L): N 115.828 115.828 116.567 -0.739 RESID 410 (L): HA 3.834 3.834 4.027 -0.193 RESID 410 (L): C 178.629 178.629 178.745 -0.116 RESID 410 (L): CA 57.982 57.982 57.758 0.224 RESID 410 (L): CB 41.298 41.298 41.218 0.080 RESID 410 (L): H 7.881 7.881 8.294 -0.413 RESID 411 (R): N 121.230 121.230 118.808 2.422 RESID 411 (R): HA 3.942 3.942 4.093 -0.151 RESID 411 (R): C 179.847 179.847 178.166 1.681 RESID 411 (R): CA 59.838 59.838 58.581 1.257 RESID 411 (R): CB 28.825 28.825 30.237 -1.412 RESID 411 (R): H 7.399 7.399 7.746 -0.347 RESID 412 (V): N 120.426 120.426 120.903 -0.477 RESID 412 (V): HA 3.306 3.306 3.849 -0.543 RESID 412 (V): C 176.961 176.961 177.410 -0.449 RESID 412 (V): CA 67.037 67.037 64.927 2.110 RESID 412 (V): CB 31.334 31.334 31.832 -0.498 RESID 412 (V): H 8.680 8.680 8.069 0.611 RESID 413 (R): N 120.592 120.592 118.681 1.911 RESID 413 (R): HA 3.837 3.837 4.010 -0.173 RESID 413 (R): C 177.859 177.859 179.306 -1.447 RESID 413 (R): CA 60.723 60.723 59.975 0.748 RESID 413 (R): CB 29.767 29.767 29.642 0.125 RESID 413 (R): H 8.419 8.419 8.080 0.339 RESID 414 (E): N 116.197 116.197 118.573 -2.376 RESID 414 (E): HA 4.001 4.001 4.199 -0.198 RESID 414 (E): C 178.769 178.769 178.707 0.062 RESID 414 (E): CA 59.263 59.263 58.877 0.386 RESID 414 (E): CB 29.323 29.323 29.453 -0.129 RESID 414 (E): H 7.851 7.851 7.824 0.027 RESID 415 (K): N 122.677 122.677 120.397 2.280 RESID 415 (K): HA 4.190 4.190 4.135 0.055 RESID 415 (K): C 178.257 178.257 179.671 -1.414 RESID 415 (K): CA 59.027 59.027 58.545 0.482 RESID 415 (K): CB 32.981 32.981 32.028 0.953 RESID 415 (K): H 8.252 8.252 7.516 0.736 RESID 416 (L): N 118.059 118.059 120.004 -1.945 RESID 416 (L): HA 3.821 3.821 4.125 -0.304 RESID 416 (L): C 179.178 179.178 178.154 1.024 RESID 416 (L): CA 58.437 58.437 58.011 0.426 RESID 416 (L): CB 41.014 41.014 41.528 -0.513 RESID 416 (L): H 8.532 8.532 8.645 -0.113 RESID 417 (E): N 118.026 118.026 117.169 0.857 RESID 417 (E): HA 4.326 4.326 4.400 -0.074 RESID 417 (E): C 181.541 181.541 177.000 4.541 RESID 417 (E): CA 59.090 59.090 57.868 1.222 RESID 417 (E): CB 28.687 28.687 29.466 -0.779 RESID 417 (E): H 8.027 8.027 8.402 -0.375 RESID 418 (A): N 124.542 124.542 119.831 4.711 RESID 418 (A): HA 4.220 4.220 4.394 -0.174 RESID 418 (A): C 179.875 179.875 177.963 1.912 RESID 418 (A): CA 54.715 54.715 53.120 1.595 RESID 418 (A): CB 17.771 17.771 19.468 -1.697 RESID 418 (A): H 8.332 8.332 7.527 0.805 RESID 419 (L): N 118.734 118.734 116.209 2.525 RESID 419 (L): HA 4.334 4.334 4.514 -0.180 RESID 419 (L): C 176.606 176.606 177.748 -1.142 RESID 419 (L): CA 55.011 55.011 55.544 -0.533 RESID 419 (L): CB 41.788 41.788 43.519 -1.731 RESID 419 (L): H 7.810 7.810 7.525 0.285 RESID 420 (G): N 105.310 105.310 105.987 -0.677 RESID 420 (G): C 173.651 173.651 174.023 -0.372 RESID 420 (G): CA 45.299 45.299 45.633 -0.334 RESID 420 (G): H 7.686 7.686 8.129 -0.443 RESID 421 (V): N 123.290 123.290 124.759 -1.469 RESID 421 (V): HA 4.430 4.430 4.180 0.250 RESID 421 (V): CA 59.185 59.185 60.922 -1.738 RESID 421 (V): CB 30.438 30.438 32.663 -2.225 RESID 421 (V): H 8.047 8.047 8.238 -0.191 RESID 422 (P): HA 4.546 4.546 4.626 -0.080 RESID 422 (P): C 176.327 176.327 176.705 -0.378 RESID 422 (P): CA 62.616 62.616 62.569 0.047 RESID 422 (P): CB 33.257 33.257 32.892 0.366 RESID 423 (D): N 112.147 112.147 116.669 -4.522 RESID 423 (D): HA 4.371 4.371 4.630 -0.259 RESID 423 (D): C 175.129 175.129 177.453 -2.324 RESID 423 (D): CA 55.186 55.186 55.423 -0.237 RESID 423 (D): CB 38.969 38.969 40.376 -1.407 RESID 423 (D): H 8.587 8.587 8.527 0.060 RESID 424 (G): N 106.024 106.024 109.191 -3.167 RESID 424 (G): C 173.482 173.482 172.977 0.505 RESID 424 (G): CA 42.862 42.862 45.131 -2.269 RESID 424 (G): H 8.351 8.351 7.999 0.352 RESID 425 (A): N 118.974 118.974 123.414 -4.440 RESID 425 (A): HA 4.432 4.432 4.166 0.266 RESID 425 (A): C 176.170 176.170 174.547 1.623 RESID 425 (A): CA 50.699 50.699 51.409 -0.710 RESID 425 (A): CB 21.805 21.805 18.639 3.166 RESID 425 (A): H 7.132 7.132 7.127 0.005 RESID 426 (T): N 109.481 109.481 111.503 -2.022 RESID 426 (T): HA 5.010 5.010 4.819 0.191 RESID 426 (T): C 172.577 172.577 172.420 0.157 RESID 426 (T): CA 60.184 60.184 60.423 -0.239 RESID 426 (T): CB 70.135 70.135 71.120 -0.985 RESID 426 (T): H 8.235 8.235 8.073 0.162 RESID 427 (F): N 120.512 120.512 123.511 -2.999 RESID 427 (F): HA 4.470 4.470 4.903 -0.433 RESID 427 (F): C 171.194 171.194 173.559 -2.365 RESID 427 (F): CA 58.832 58.832 55.574 3.258 RESID 427 (F): CB 42.270 42.270 43.029 -0.759 RESID 427 (F): H 9.062 9.062 8.041 1.021 RESID 428 (C): N 127.207 127.207 119.051 8.156 RESID 428 (C): HA 3.662 3.662 4.980 -1.318 RESID 428 (C): C 173.340 173.340 173.270 0.070 RESID 428 (C): CA 56.585 56.585 55.632 0.953 RESID 428 (C): CB 27.599 27.599 31.561 -3.962 RESID 428 (C): H 7.581 7.581 8.064 -0.483 RESID 429 (E): N 127.820 127.820 121.822 5.998 RESID 429 (E): HA 4.118 4.118 4.097 0.021 RESID 429 (E): C 174.812 174.812 175.816 -1.004 RESID 429 (E): CA 56.700 56.700 55.868 0.832 RESID 429 (E): CB 29.864 29.864 29.564 0.300 RESID 429 (E): H 8.567 8.567 8.498 0.069 RESID 430 (D): N 119.497 119.497 123.596 -4.099 RESID 430 (D): HA 4.537 4.537 4.326 0.211 RESID 430 (D): C 175.805 175.805 174.918 0.887 RESID 430 (D): CA 53.841 53.841 54.997 -1.156 RESID 430 (D): CB 41.126 41.126 39.079 2.047 RESID 430 (D): H 8.105 8.105 8.314 -0.209 RESID 431 (F): N 119.730 119.730 122.110 -2.380 RESID 431 (F): HA 4.534 4.534 4.552 -0.018 RESID 431 (F): C 174.990 174.990 175.184 -0.194 RESID 431 (F): CA 57.977 57.977 56.909 1.068 RESID 431 (F): CB 39.428 39.428 39.352 0.076 RESID 431 (F): H 7.766 7.766 8.127 -0.361 RESID 432 (Q): N 120.736 120.736 117.218 3.518 RESID 432 (Q): HA 4.277 4.277 3.916 0.361 RESID 432 (Q): C 175.457 175.457 174.847 0.610 RESID 432 (Q): CA 55.952 55.952 56.420 -0.468 RESID 432 (Q): CB 29.511 29.511 26.715 2.796 RESID 432 (Q): H 8.176 8.176 8.376 -0.200 RESID 433 (V): N 120.168 120.168 113.122 7.046 RESID 433 (V): HA 4.023 4.023 3.746 0.277 RESID 433 (V): C 175.658 175.658 176.217 -0.559 RESID 433 (V): CA 62.211 62.211 62.893 -0.682 RESID 433 (V): CB 32.768 32.768 32.468 0.300 RESID 433 (V): H 7.872 7.872 7.523 0.349 RESID 434 (H): N 122.265 122.265 118.141 4.124 RESID 434 (H): HA 4.768 4.768 4.613 0.155 RESID 434 (H): C 174.796 174.796 176.401 -1.605 RESID 434 (H): CA 55.152 55.152 55.520 -0.368 RESID 434 (H): CB 29.481 29.481 30.062 -0.581 RESID 434 (H): H 8.643 8.643 7.342 1.301 RESID 435 (G): N 110.149 110.149 107.898 2.251 RESID 435 (G): C 173.889 173.889 174.171 -0.282 RESID 435 (G): CA 45.142 45.142 45.033 0.109 RESID 435 (G): H 8.512 8.512 8.046 0.466 RESID 436 (R): N 120.632 120.632 122.048 -1.416 RESID 436 (R): HA 4.335 4.335 4.838 -0.503 RESID 436 (R): C 177.201 177.201 175.152 2.049 RESID 436 (R): CA 56.625 56.625 54.136 2.489 RESID 436 (R): CB 30.504 30.504 29.933 0.571 RESID 436 (R): H 8.427 8.427 7.934 0.493 RESID 437 (G): N 110.952 110.952 109.321 1.631 RESID 437 (G): C 174.365 174.365 173.658 0.707 RESID 437 (G): CA 45.410 45.410 46.462 -1.052 RESID 437 (G): H 8.701 8.701 8.482 0.219 RESID 438 (E): N 120.045 120.045 118.117 1.928 RESID 438 (E): HA 4.304 4.304 4.650 -0.346 RESID 438 (E): C 176.796 176.796 175.997 0.799 RESID 438 (E): CA 57.056 57.056 56.201 0.855 RESID 438 (E): CB 30.216 30.216 30.244 -0.028 RESID 438 (E): H 8.247 8.247 8.009 0.238 RESID 439 (L): N 120.676 120.676 115.929 4.747 RESID 439 (L): HA 4.421 4.421 4.667 -0.246 RESID 439 (L): C 177.683 177.683 176.375 1.308 RESID 439 (L): CA 54.883 54.883 53.981 0.902 RESID 439 (L): CB 42.792 42.792 42.380 0.412 RESID 439 (L): H 8.301 8.301 7.655 0.646 RESID 440 (S): N 116.137 116.137 116.141 -0.004 RESID 440 (S): HA 4.330 4.330 4.686 -0.356 RESID 440 (S): C 174.741 174.741 174.019 0.722 RESID 440 (S): CA 60.261 60.261 59.713 0.548 RESID 440 (S): CB 64.570 64.570 63.770 0.800 RESID 440 (S): H 9.072 9.072 8.936 0.136 RESID 441 (C): HA 3.796 3.796 4.472 -0.676 RESID 441 (C): CA 55.121 55.121 57.751 -2.630 RESID 442 (L): HA 3.204 3.204 3.839 -0.635 RESID 442 (L): C 177.954 177.954 176.800 1.154 RESID 442 (L): CA 57.904 57.904 57.971 -0.067 RESID 442 (L): CB 41.028 41.028 41.965 -0.937 RESID 443 (Q): N 118.090 118.090 116.033 2.057 RESID 443 (Q): HA 3.545 3.545 4.136 -0.591 RESID 443 (Q): C 177.125 177.125 177.689 -0.564 RESID 443 (Q): CA 59.295 59.295 57.378 1.917 RESID 443 (Q): CB 28.633 28.633 28.245 0.388 RESID 443 (Q): H 8.701 8.701 8.098 0.603 RESID 444 (D): N 117.663 117.663 121.857 -4.194 RESID 444 (D): HA 4.385 4.385 4.214 0.171 RESID 444 (D): C 178.250 178.250 176.232 2.018 RESID 444 (D): CA 57.248 57.248 56.229 1.019 RESID 444 (D): CB 41.193 41.193 40.550 0.643 RESID 444 (D): H 7.381 7.381 8.149 -0.768 RESID 445 (A): N 120.878 120.878 119.213 1.665 RESID 445 (A): HA 3.790 3.790 4.150 -0.360 RESID 445 (A): C 178.530 178.530 177.920 0.610 RESID 445 (A): CA 55.093 55.093 53.733 1.360 RESID 445 (A): CB 17.210 17.210 18.754 -1.544 RESID 445 (A): H 7.408 7.408 7.254 0.154 RESID 446 (I): N 117.251 117.251 115.162 2.089 RESID 446 (I): HA 3.580 3.580 4.042 -0.462 RESID 446 (I): C 178.093 178.093 175.813 2.280 RESID 446 (I): CA 63.818 63.818 62.478 1.340 RESID 446 (I): CB 37.530 37.530 39.515 -1.985 RESID 446 (I): H 7.985 7.985 7.509 0.476 RESID 447 (D): N 118.338 118.338 119.370 -1.032 RESID 447 (D): HA 4.395 4.395 4.543 -0.148 RESID 447 (D): C 177.383 177.383 177.890 -0.507 RESID 447 (D): CA 56.603 56.603 55.770 0.833 RESID 447 (D): CB 40.505 40.505 40.408 0.097 RESID 447 (D): H 8.539 8.539 7.407 1.131 RESID 448 (H): N 112.392 112.392 118.743 -6.351 RESID 448 (H): HA 4.630 4.630 4.707 -0.077 RESID 448 (H): C 171.362 171.362 175.610 -4.248 RESID 448 (H): CA 55.707 55.707 56.610 -0.903 RESID 448 (H): CB 28.505 28.505 31.035 -2.530 RESID 448 (H): H 7.422 7.422 8.281 -0.859 RESID 449 (S): N 111.448 111.448 114.060 -2.612 RESID 449 (S): HA 5.221 5.221 4.407 0.814 RESID 449 (S): C 174.161 174.161 175.047 -0.886 RESID 449 (S): CA 56.680 56.680 57.983 -1.303 RESID 449 (S): CB 66.508 66.508 64.233 2.275 RESID 449 (S): H 6.954 6.954 7.573 -0.619 RESID 450 (A): N 123.672 123.672 126.963 -3.291 RESID 450 (A): HA 4.237 4.237 4.027 0.210 RESID 450 (A): C 176.909 176.909 176.836 0.073 RESID 450 (A): CA 54.355 54.355 53.762 0.593 RESID 450 (A): CB 19.101 19.101 19.489 -0.388 RESID 450 (A): H 7.874 7.874 7.723 0.151 RESID 451 (F): N 112.470 112.470 114.742 -2.272 RESID 451 (F): HA 5.155 5.155 4.820 0.335 RESID 451 (F): C 174.385 174.385 174.727 -0.342 RESID 451 (F): CA 57.285 57.285 56.335 0.950 RESID 451 (F): CB 43.405 43.405 41.235 2.170 RESID 451 (F): H 7.393 7.393 8.062 -0.669 RESID 452 (I): N 122.539 122.539 121.802 0.737 RESID 452 (I): HA 4.682 4.682 4.318 0.364 RESID 452 (I): C 174.010 174.010 175.064 -1.054 RESID 452 (I): CA 59.149 59.149 61.189 -2.040 RESID 452 (I): CB 39.219 39.219 38.336 0.883 RESID 452 (I): H 9.134 9.134 8.428 0.706 RESID 453 (I): N 127.025 127.025 127.529 -0.504 RESID 453 (I): HA 5.154 5.154 4.731 0.423 RESID 453 (I): C 174.996 174.996 175.021 -0.025 RESID 453 (I): CA 59.263 59.263 60.282 -1.020 RESID 453 (I): CB 39.141 39.141 40.016 -0.875 RESID 453 (I): H 9.503 9.503 8.383 1.120 RESID 454 (L): N 126.225 126.225 129.028 -2.803 RESID 454 (L): HA 4.603 4.603 4.643 -0.040 RESID 454 (L): C 174.221 174.221 176.241 -2.020 RESID 454 (L): CA 53.036 53.036 53.305 -0.269 RESID 454 (L): CB 42.323 42.323 40.574 1.749 RESID 454 (L): H 8.369 8.369 8.819 -0.450 RESID 455 (L): N 125.659 125.659 127.581 -1.922 RESID 455 (L): HA 4.484 4.484 4.279 0.205 RESID 455 (L): C 173.203 173.203 175.852 -2.649 RESID 455 (L): CA 54.758 54.758 54.285 0.473 RESID 455 (L): CB 41.497 41.497 40.915 0.582 RESID 455 (L): H 7.591 7.591 8.217 -0.626 RESID 456 (L): N 126.964 126.964 126.728 0.236 RESID 456 (L): HA 4.137 4.137 4.447 -0.310 RESID 456 (L): C 174.980 174.980 176.545 -1.565 RESID 456 (L): CA 56.301 56.301 55.303 0.998 RESID 456 (L): CB 41.287 41.287 39.582 1.705 RESID 456 (L): H 8.626 8.626 8.618 0.008 RESID 457 (T): N 112.944 112.944 111.476 1.468 RESID 457 (T): HA 4.732 4.732 4.873 -0.141 RESID 457 (T): C 176.340 176.340 175.819 0.521 RESID 457 (T): CA 59.673 59.673 59.652 0.021 RESID 457 (T): CB 72.992 72.992 72.391 0.601 RESID 457 (T): H 7.172 7.172 8.336 -1.164 RESID 458 (S): N 114.953 114.953 118.857 -3.904 RESID 458 (S): HA 4.427 4.427 4.288 0.139 RESID 458 (S): C 174.864 174.864 175.350 -0.486 RESID 458 (S): CA 60.852 60.852 61.047 -0.195 RESID 458 (S): CB 63.075 63.075 62.907 0.168 RESID 458 (S): H 9.180 9.180 8.998 0.182 RESID 459 (N): N 116.690 116.690 117.781 -1.091 RESID 459 (N): HA 4.802 4.802 4.809 -0.007 RESID 459 (N): C 173.978 173.978 174.385 -0.407 RESID 459 (N): CA 53.906 53.906 53.685 0.220 RESID 459 (N): CB 39.680 39.680 39.283 0.397 RESID 459 (N): H 8.755 8.755 8.528 0.227 RESID 460 (F): N 122.883 122.883 118.612 4.271 RESID 460 (F): HA 4.590 4.590 4.634 -0.044 RESID 460 (F): C 173.986 173.986 173.729 0.257 RESID 460 (F): CA 57.737 57.737 57.320 0.417 RESID 460 (F): CB 42.103 42.103 41.865 0.238 RESID 460 (F): H 7.585 7.585 7.801 -0.216 RESID 461 (D): HA 4.668 4.668 4.602 0.066 RESID 461 (D): C 175.420 175.420 175.286 0.134 RESID 461 (D): CA 52.128 52.128 51.959 0.169 RESID 461 (D): CB 39.880 39.880 43.043 -3.163 RESID 462 (C): N 126.268 126.268 123.155 3.113 RESID 462 (C): HA 3.866 3.866 4.533 -0.667 RESID 462 (C): C 175.322 175.322 176.278 -0.956 RESID 462 (C): CA 62.349 62.349 60.121 2.228 RESID 462 (C): CB 27.376 27.376 29.611 -2.235 RESID 462 (C): H 8.550 8.550 8.763 -0.213 RESID 463 (R): N 119.481 119.481 118.998 0.483 RESID 463 (R): HA 3.810 3.810 3.912 -0.102 RESID 463 (R): C 178.671 178.671 178.337 0.334 RESID 463 (R): CA 60.125 60.125 59.289 0.836 RESID 463 (R): CB 29.937 29.937 29.288 0.649 RESID 463 (R): H 8.365 8.365 8.134 0.231 RESID 464 (L): N 120.291 120.291 119.047 1.244 RESID 464 (L): HA 4.116 4.116 4.334 -0.218 RESID 464 (L): C 179.247 179.247 177.822 1.425 RESID 464 (L): CA 57.489 57.489 57.667 -0.178 RESID 464 (L): CB 41.993 41.993 41.270 0.723 RESID 464 (L): H 7.805 7.805 7.685 0.120 RESID 465 (S): N 113.466 113.466 116.231 -2.765 RESID 465 (S): HA 4.251 4.251 4.250 0.001 RESID 465 (S): C 176.518 176.518 176.759 -0.241 RESID 465 (S): CA 62.493 62.493 61.403 1.090 RESID 465 (S): CB 63.303 63.303 62.748 0.555 RESID 465 (S): H 7.802 7.802 7.608 0.194 RESID 466 (L): N 119.694 119.694 121.836 -2.142 RESID 466 (L): HA 4.001 4.001 4.065 -0.064 RESID 466 (L): C 178.781 178.781 178.449 0.332 RESID 466 (L): CA 58.052 58.052 58.322 -0.270 RESID 466 (L): CB 41.918 41.918 41.117 0.801 RESID 466 (L): H 8.595 8.595 8.505 0.090 RESID 467 (H): N 117.017 117.017 118.057 -1.040 RESID 467 (H): HA 4.422 4.422 4.195 0.227 RESID 467 (H): C 177.523 177.523 177.244 0.279 RESID 467 (H): CA 59.525 59.525 59.077 0.448 RESID 467 (H): CB 28.590 28.590 29.641 -1.051 RESID 467 (H): H 7.743 7.743 7.605 0.138 RESID 468 (Q): N 118.167 118.167 118.359 -0.192 RESID 468 (Q): HA 3.981 3.981 3.900 0.081 RESID 468 (Q): C 179.384 179.384 178.433 0.951 RESID 468 (Q): CA 59.157 59.157 59.286 -0.129 RESID 468 (Q): CB 28.533 28.533 28.597 -0.064 RESID 468 (Q): H 8.420 8.420 8.528 -0.108 RESID 469 (V): N 120.824 120.824 120.008 0.816 RESID 469 (V): HA 3.463 3.463 3.542 -0.079 RESID 469 (V): C 177.180 177.180 177.373 -0.193 RESID 469 (V): CA 66.848 66.848 66.216 0.632 RESID 469 (V): CB 31.971 31.971 31.783 0.188 RESID 469 (V): H 8.845 8.845 7.985 0.860 RESID 470 (N): N 117.970 117.970 118.305 -0.335 RESID 470 (N): HA 4.413 4.413 4.362 0.051 RESID 470 (N): C 178.126 178.126 177.756 0.370 RESID 470 (N): CA 56.565 56.565 56.345 0.220 RESID 470 (N): CB 38.097 38.097 38.550 -0.453 RESID 470 (N): H 8.542 8.542 8.419 0.123 RESID 471 (Q): N 118.154 118.154 119.216 -1.062 RESID 471 (Q): HA 3.966 3.966 3.890 0.076 RESID 471 (Q): C 178.467 178.467 178.345 0.122 RESID 471 (Q): CA 58.794 58.794 58.724 0.070 RESID 471 (Q): CB 28.663 28.663 28.280 0.383 RESID 471 (Q): H 8.019 8.019 8.331 -0.312 RESID 472 (A): N 121.731 121.731 121.787 -0.056 RESID 472 (A): HA 4.361 4.361 3.926 0.435 RESID 472 (A): C 180.088 180.088 179.694 0.394 RESID 472 (A): CA 54.335 54.335 54.908 -0.573 RESID 472 (A): CB 18.402 18.402 18.171 0.231 RESID 472 (A): H 7.899 7.899 8.524 -0.625 RESID 473 (M): N 116.582 116.582 118.565 -1.983 RESID 473 (M): HA 4.202 4.202 3.999 0.203 RESID 473 (M): C 177.580 177.580 179.265 -1.685 RESID 473 (M): CA 58.135 58.135 59.267 -1.132 RESID 473 (M): CB 33.074 33.074 32.777 0.297 RESID 473 (M): H 8.282 8.282 8.302 -0.020 RESID 474 (M): N 116.477 116.477 117.136 -0.659 RESID 474 (M): HA 4.367 4.367 4.114 0.253 RESID 474 (M): C 177.172 177.172 177.847 -0.675 RESID 474 (M): CA 56.718 56.718 58.106 -1.388 RESID 474 (M): CB 32.286 32.286 31.695 0.591 RESID 474 (M): H 7.767 7.767 7.985 -0.218 RESID 475 (S): N 113.601 113.601 115.711 -2.110 RESID 475 (S): HA 4.364 4.364 4.325 0.039 RESID 475 (S): C 174.095 174.095 174.969 -0.874 RESID 475 (S): CA 59.427 59.427 59.984 -0.557 RESID 475 (S): CB 63.546 63.546 63.865 -0.319 RESID 475 (S): H 7.724 7.724 8.083 -0.359 RESID 476 (N): N 119.377 119.377 118.823 0.554 RESID 476 (N): HA 4.771 4.771 4.880 -0.109 RESID 476 (N): C 175.523 175.523 174.623 0.900 RESID 476 (N): CA 52.976 52.976 52.750 0.226 RESID 476 (N): CB 38.831 38.831 38.859 -0.028 RESID 476 (N): H 7.751 7.751 8.085 -0.334 RESID 477 (L): N 122.218 122.218 123.973 -1.755 RESID 477 (L): HA 4.229 4.229 4.486 -0.257 RESID 477 (L): C 178.368 178.368 177.876 0.492 RESID 477 (L): CA 56.784 56.784 56.022 0.762 RESID 477 (L): CB 41.917 41.917 42.541 -0.624 RESID 477 (L): H 8.473 8.473 8.472 0.001 RESID 478 (T): N 110.640 110.640 113.696 -3.056 RESID 478 (T): HA 4.305 4.305 4.038 0.267 RESID 478 (T): C 174.848 174.848 175.572 -0.724 RESID 478 (T): CA 62.686 62.686 64.873 -2.187 RESID 478 (T): CB 69.360 69.360 68.712 0.648 RESID 478 (T): H 8.094 8.094 8.000 0.094 RESID 479 (R): N 121.396 121.396 120.467 0.929 RESID 479 (R): HA 4.350 4.350 4.372 -0.022 RESID 479 (R): C 175.894 175.894 177.309 -1.415 RESID 479 (R): CA 56.119 56.119 57.497 -1.378 RESID 479 (R): CB 30.491 30.491 30.583 -0.092 RESID 479 (R): H 7.856 7.856 7.983 -0.127 RESID 480 (Q): N 120.474 120.474 117.774 2.700 RESID 480 (Q): HA 4.344 4.344 4.325 0.019 RESID 480 (Q): C 176.391 176.391 177.262 -0.871 RESID 480 (Q): CA 56.185 56.185 56.380 -0.195 RESID 480 (Q): CB 29.389 29.389 29.533 -0.144 RESID 480 (Q): H 8.300 8.300 8.063 0.237 RESID 481 (G): N 109.316 109.316 108.172 1.144 RESID 481 (G): C 173.483 173.483 174.173 -0.690 RESID 481 (G): CA 45.150 45.150 45.998 -0.848 RESID 481 (G): H 8.432 8.432 8.308 0.124 RESID 482 (S): N 116.049 116.049 115.310 0.739 RESID 482 (S): HA 4.809 4.809 4.745 0.064 RESID 482 (S): CA 56.710 56.710 55.581 1.129 RESID 482 (S): CB 63.840 63.840 64.192 -0.351 RESID 482 (S): H 8.136 8.136 7.818 0.318 RESID 483 (P): HA 4.457 4.457 4.711 -0.254 RESID 483 (P): C 176.685 176.685 176.624 0.061 RESID 483 (P): CA 64.404 64.404 63.835 0.569 RESID 483 (P): CB 31.819 31.819 31.798 0.021 RESID 484 (D): N 116.015 116.015 118.496 -2.481 RESID 484 (D): HA 4.684 4.684 4.626 0.058 RESID 484 (D): C 176.477 176.477 177.083 -0.606 RESID 484 (D): CA 54.486 54.486 54.420 0.066 RESID 484 (D): CB 40.090 40.090 39.483 0.607 RESID 484 (D): H 8.215 8.215 8.574 -0.359 RESID 485 (C): N 114.917 114.917 116.986 -2.069 RESID 485 (C): HA 4.764 4.764 4.446 0.318 RESID 485 (C): C 172.623 172.623 174.693 -2.070 RESID 485 (C): CA 58.736 58.736 61.039 -2.303 RESID 485 (C): CB 28.711 28.711 27.992 0.719 RESID 485 (C): H 7.875 7.875 7.670 0.205 RESID 486 (V): N 122.703 122.703 121.148 1.555 RESID 486 (V): HA 4.885 4.885 4.071 0.814 RESID 486 (V): C 174.671 174.671 174.946 -0.275 RESID 486 (V): CA 62.191 62.191 64.011 -1.820 RESID 486 (V): CB 31.878 31.878 31.860 0.018 RESID 486 (V): H 7.775 7.775 7.258 0.517 RESID 487 (I): N 127.073 127.073 125.759 1.314 RESID 487 (I): HA 5.020 5.020 4.733 0.287 RESID 487 (I): CA 56.763 56.763 56.813 -0.050 RESID 487 (I): CB 40.430 40.430 38.033 2.397 RESID 487 (I): H 9.441 9.441 9.047 0.394 RESID 488 (P): HA 4.798 4.798 5.047 -0.249 RESID 488 (P): C 174.156 174.156 176.277 -2.121 RESID 488 (P): CA 62.663 62.663 62.001 0.662 RESID 488 (P): CB 32.733 32.733 30.559 2.174 RESID 489 (F): N 128.443 128.443 126.177 2.266 RESID 489 (F): HA 5.295 5.295 4.662 0.633 RESID 489 (F): C 173.121 173.121 174.067 -0.946 RESID 489 (F): CA 55.966 55.966 57.620 -1.654 RESID 489 (F): CB 44.840 44.840 42.469 2.371 RESID 489 (F): H 9.412 9.412 8.049 1.363 RESID 490 (L): N 131.955 131.955 124.425 7.530 RESID 490 (L): HA 5.329 5.329 4.979 0.350 RESID 490 (L): C 172.959 172.959 173.822 -0.863 RESID 490 (L): CA 50.978 50.978 51.149 -0.171 RESID 490 (L): CB 43.677 43.677 44.976 -1.299 RESID 490 (L): H 8.632 8.632 7.635 0.997 RESID 491 (P): HA 5.309 5.309 4.539 0.770 RESID 491 (P): C 177.377 177.377 176.168 1.209 RESID 491 (P): CA 61.775 61.775 62.067 -0.292 RESID 491 (P): CB 32.699 32.699 33.293 -0.594 RESID 492 (L): N 118.486 118.486 117.809 0.677 RESID 492 (L): HA 2.917 2.917 4.087 -1.170 RESID 492 (L): C 178.113 178.113 178.879 -0.766 RESID 492 (L): CA 57.082 57.082 57.138 -0.056 RESID 492 (L): CB 42.076 42.076 41.756 0.320 RESID 492 (L): H 7.964 7.964 8.179 -0.215 RESID 493 (E): N 115.754 115.754 118.088 -2.334 RESID 493 (E): HA 3.953 3.953 4.148 -0.195 RESID 493 (E): C 177.226 177.226 175.889 1.337 RESID 493 (E): CA 59.863 59.863 58.329 1.534 RESID 493 (E): CB 29.576 29.576 29.331 0.245 RESID 493 (E): H 10.158 10.158 8.614 1.544 RESID 494 (S): N 114.896 114.896 113.418 1.478 RESID 494 (S): HA 4.887 4.887 5.035 -0.148 RESID 494 (S): C 172.574 172.574 173.545 -0.971 RESID 494 (S): CA 56.566 56.566 57.391 -0.825 RESID 494 (S): CB 65.456 65.456 65.855 -0.399 RESID 494 (S): H 8.004 8.004 7.959 0.045 RESID 495 (S): N 116.610 116.610 114.837 1.773 RESID 495 (S): HA 4.900 4.900 4.895 0.005 RESID 495 (S): CA 55.233 55.233 55.592 -0.359 RESID 495 (S): CB 64.160 64.160 65.398 -1.238 RESID 495 (S): H 8.408 8.408 7.790 0.618 RESID 496 (P): HA 4.085 4.085 4.494 -0.409 RESID 496 (P): C 177.827 177.827 178.094 -0.267 RESID 496 (P): CA 65.064 65.064 64.695 0.369 RESID 496 (P): CB 31.532 31.532 32.136 -0.604 RESID 497 (A): N 118.439 118.439 122.278 -3.839 RESID 497 (A): HA 4.222 4.222 4.050 0.172 RESID 497 (A): C 178.406 178.406 178.444 -0.038 RESID 497 (A): CA 53.478 53.478 54.331 -0.853 RESID 497 (A): CB 18.556 18.556 18.495 0.060 RESID 497 (A): H 7.847 7.847 8.020 -0.173 RESID 498 (Q): N 115.038 115.038 115.370 -0.332 RESID 498 (Q): HA 4.253 4.253 4.217 0.036 RESID 498 (Q): C 176.017 176.017 176.143 -0.126 RESID 498 (Q): CA 56.201 56.201 56.597 -0.396 RESID 498 (Q): CB 29.422 29.422 28.401 1.022 RESID 498 (Q): H 7.731 7.731 8.161 -0.430 RESID 499 (L): N 118.979 118.979 118.751 0.228 RESID 499 (L): HA 4.456 4.456 4.472 -0.016 RESID 499 (L): C 176.893 176.893 176.731 0.162 RESID 499 (L): CA 53.915 53.915 53.676 0.239 RESID 499 (L): CB 41.798 41.798 42.679 -0.881 RESID 499 (L): H 7.309 7.309 7.663 -0.354 RESID 500 (S): N 117.969 117.969 114.925 3.044 RESID 500 (S): HA 4.476 4.476 4.366 0.110 RESID 500 (S): C 176.276 176.276 175.003 1.273 RESID 500 (S): CA 58.151 58.151 58.286 -0.135 RESID 500 (S): CB 64.215 64.215 63.738 0.477 RESID 500 (S): H 8.594 8.594 8.443 0.151 RESID 501 (S): N 119.474 119.474 114.913 4.561 RESID 501 (S): HA 4.262 4.262 4.475 -0.213 RESID 501 (S): C 176.280 176.280 176.003 0.277 RESID 501 (S): CA 61.372 61.372 59.724 1.649 RESID 501 (S): CB 62.704 62.704 63.390 -0.686 RESID 501 (S): H 9.124 9.124 8.534 0.590 RESID 502 (D): N 120.361 120.361 123.334 -2.973 RESID 502 (D): HA 4.545 4.545 4.586 -0.041 RESID 502 (D): C 177.585 177.585 177.703 -0.118 RESID 502 (D): CA 56.055 56.055 56.950 -0.895 RESID 502 (D): CB 40.505 40.505 40.474 0.031 RESID 502 (D): H 8.519 8.519 8.566 -0.047 RESID 503 (T): N 116.891 116.891 115.392 1.499 RESID 503 (T): HA 3.865 3.865 4.017 -0.152 RESID 503 (T): C 175.374 175.374 175.586 -0.212 RESID 503 (T): CA 66.725 66.725 65.650 1.075 RESID 503 (T): CB 68.424 68.424 68.677 -0.253 RESID 503 (T): H 7.943 7.943 8.352 -0.409 RESID 504 (A): N 122.073 122.073 121.911 0.162 RESID 504 (A): HA 3.913 3.913 4.266 -0.353 RESID 504 (A): C 180.589 180.589 179.943 0.646 RESID 504 (A): CA 55.519 55.519 54.783 0.736 RESID 504 (A): CB 17.798 17.798 18.193 -0.395 RESID 504 (A): H 8.339 8.339 7.468 0.871 RESID 505 (S): N 112.529 112.529 114.958 -2.429 RESID 505 (S): HA 4.264 4.264 4.384 -0.120 RESID 505 (S): C 177.262 177.262 176.339 0.923 RESID 505 (S): CA 61.102 61.102 60.016 1.087 RESID 505 (S): CB 62.834 62.834 63.146 -0.312 RESID 505 (S): H 8.028 8.028 7.930 0.098 RESID 506 (L): N 122.315 122.315 121.709 0.606 RESID 506 (L): HA 4.179 4.179 4.202 -0.023 RESID 506 (L): C 178.247 178.247 177.641 0.606 RESID 506 (L): CA 57.170 57.170 57.259 -0.089 RESID 506 (L): CB 42.410 42.410 42.368 0.042 RESID 506 (L): H 7.914 7.914 8.412 -0.498 RESID 507 (L): N 113.786 113.786 113.166 0.620 RESID 507 (L): HA 4.388 4.388 4.784 -0.396 RESID 507 (L): C 176.983 176.983 176.472 0.511 RESID 507 (L): CA 53.773 53.773 53.103 0.669 RESID 507 (L): CB 41.377 41.377 42.278 -0.901 RESID 507 (L): H 7.535 7.535 7.371 0.164 RESID 508 (S): N 114.943 114.943 116.413 -1.470 RESID 508 (S): HA 4.172 4.172 4.275 -0.103 RESID 508 (S): C 175.612 175.612 175.425 0.187 RESID 508 (S): CA 60.682 60.682 60.188 0.494 RESID 508 (S): CB 63.232 63.232 62.729 0.503 RESID 508 (S): H 7.294 7.294 7.272 0.022 RESID 509 (G): N 112.678 112.678 115.808 -3.130 RESID 509 (G): C 173.877 173.877 174.395 -0.518 RESID 509 (G): CA 45.151 45.151 44.823 0.328 RESID 509 (G): H 8.852 8.852 8.048 0.804 RESID 510 (L): N 119.823 119.823 121.227 -1.404 RESID 510 (L): HA 4.765 4.765 4.423 0.342 RESID 510 (L): C 177.267 177.267 176.670 0.597 RESID 510 (L): CA 53.729 53.729 54.697 -0.968 RESID 510 (L): CB 42.739 42.739 42.473 0.266 RESID 510 (L): H 7.665 7.665 7.720 -0.055 RESID 511 (V): N 125.049 125.049 121.160 3.889 RESID 511 (V): HA 3.855 3.855 4.138 -0.283 RESID 511 (V): C 174.073 174.073 174.495 -0.422 RESID 511 (V): CA 63.436 63.436 61.066 2.369 RESID 511 (V): CB 31.604 31.604 31.289 0.315 RESID 511 (V): H 8.984 8.984 8.427 0.557 RESID 512 (R): N 122.701 122.701 126.691 -3.990 RESID 512 (R): HA 4.843 4.843 4.223 0.620 RESID 512 (R): C 176.203 176.203 175.322 0.881 RESID 512 (R): CA 54.550 54.550 55.788 -1.238 RESID 512 (R): CB 32.540 32.540 28.677 3.863 RESID 512 (R): H 8.019 8.019 8.316 -0.297 RESID 513 (L): N 123.391 123.391 128.418 -5.027 RESID 513 (L): HA 4.516 4.516 4.297 0.219 RESID 513 (L): C 173.815 173.815 174.957 -1.142 RESID 513 (L): CA 53.633 53.633 54.751 -1.117 RESID 513 (L): CB 44.462 44.462 43.587 0.875 RESID 513 (L): H 8.517 8.517 8.596 -0.079 RESID 514 (D): N 122.790 122.790 119.730 3.060 RESID 514 (D): HA 4.848 4.848 4.398 0.450 RESID 514 (D): C 176.629 176.629 174.360 2.269 RESID 514 (D): CA 52.123 52.123 52.410 -0.287 RESID 514 (D): CB 41.785 41.785 44.578 -2.793 RESID 514 (D): H 8.688 8.688 7.689 0.999 RESID 515 (E): N 128.436 128.436 119.716 8.720 RESID 515 (E): HA 2.750 2.750 3.875 -1.125 RESID 515 (E): C 176.209 176.209 176.745 -0.536 RESID 515 (E): CA 56.896 56.896 56.660 0.236 RESID 515 (E): CB 30.960 30.960 31.711 -0.751 RESID 515 (E): H 8.598 8.598 7.743 0.855 RESID 516 (H): N 110.701 110.701 116.419 -5.718 RESID 516 (H): HA 4.081 4.081 4.737 -0.656 RESID 516 (H): C 175.565 175.565 174.609 0.956 RESID 516 (H): CA 56.858 56.858 54.321 2.537 RESID 516 (H): CB 27.897 27.897 29.581 -1.684 RESID 516 (H): H 8.553 8.553 7.998 0.555 RESID 517 (S): N 112.045 112.045 115.917 -3.872 RESID 517 (S): HA 4.308 4.308 4.668 -0.360 RESID 517 (S): C 177.157 177.157 175.145 2.012 RESID 517 (S): CA 58.186 58.186 56.752 1.434 RESID 517 (S): CB 63.986 63.986 64.080 -0.094 RESID 517 (S): H 7.512 7.512 7.720 -0.208 RESID 518 (Q): N 127.884 127.884 125.866 2.018 RESID 518 (Q): HA 4.297 4.297 4.303 -0.006 RESID 518 (Q): C 177.235 177.235 176.018 1.217 RESID 518 (Q): CA 58.422 58.422 57.511 0.911 RESID 518 (Q): CB 28.735 28.735 28.605 0.130 RESID 518 (Q): H 9.310 9.310 8.927 0.383 RESID 519 (I): N 111.667 111.667 119.077 -7.410 RESID 519 (I): HA 4.798 4.798 4.167 0.631 RESID 519 (I): C 175.253 175.253 176.908 -1.655 RESID 519 (I): CA 60.200 60.200 61.858 -1.659 RESID 519 (I): CB 38.015 38.015 38.501 -0.486 RESID 519 (I): H 7.921 7.921 7.344 0.577 RESID 520 (F): N 121.682 121.682 122.091 -0.409 RESID 520 (F): HA 4.072 4.072 3.979 0.093 RESID 520 (F): C 175.723 175.723 175.991 -0.268 RESID 520 (F): CA 61.984 61.984 60.414 1.570 RESID 520 (F): CB 39.425 39.425 38.162 1.263 RESID 520 (F): H 7.367 7.367 8.163 -0.796 RESID 521 (A): N 118.619 118.619 122.191 -3.572 RESID 521 (A): HA 3.617 3.617 3.334 0.283 RESID 521 (A): C 180.586 180.586 179.322 1.264 RESID 521 (A): CA 55.880 55.880 54.954 0.926 RESID 521 (A): CB 17.752 17.752 18.056 -0.304 RESID 521 (A): H 8.944 8.944 8.477 0.467 RESID 522 (R): N 119.417 119.417 117.810 1.607 RESID 522 (R): HA 4.070 4.070 4.130 -0.060 RESID 522 (R): C 178.525 178.525 178.181 0.344 RESID 522 (R): CA 58.514 58.514 58.144 0.370 RESID 522 (R): CB 29.929 29.929 29.852 0.077 RESID 522 (R): H 7.688 7.688 8.356 -0.668 RESID 523 (K): N 120.201 120.201 119.277 0.924 RESID 523 (K): HA 3.998 3.998 4.169 -0.171 RESID 523 (K): C 180.766 180.766 178.459 2.307 RESID 523 (K): CA 59.113 59.113 58.164 0.949 RESID 523 (K): CB 31.681 31.681 32.501 -0.820 RESID 523 (K): H 8.144 8.144 7.633 0.511 RESID 524 (V): N 122.946 122.946 120.062 2.884 RESID 524 (V): HA 3.206 3.206 3.960 -0.754 RESID 524 (V): C 177.447 177.447 177.188 0.259 RESID 524 (V): CA 67.707 67.707 65.457 2.250 RESID 524 (V): CB 31.564 31.564 31.789 -0.225 RESID 524 (V): H 8.499 8.499 8.382 0.117 RESID 525 (A): N 121.366 121.366 119.463 1.903 RESID 525 (A): HA 4.059 4.059 4.207 -0.148 RESID 525 (A): C 179.495 179.495 177.763 1.732 RESID 525 (A): CA 54.805 54.805 54.110 0.695 RESID 525 (A): CB 17.868 17.868 18.380 -0.512 RESID 525 (A): H 7.531 7.531 7.946 -0.415 RESID 526 (N): N 112.552 112.552 114.443 -1.891 RESID 526 (N): HA 4.485 4.485 4.688 -0.203 RESID 526 (N): C 176.029 176.029 176.325 -0.296 RESID 526 (N): CA 54.791 54.791 55.302 -0.511 RESID 526 (N): CB 39.349 39.349 39.131 0.218 RESID 526 (N): H 7.811 7.811 7.478 0.333 RESID 527 (T): N 116.217 116.217 113.442 2.775 RESID 527 (T): HA 3.811 3.811 3.961 -0.150 RESID 527 (T): C 174.620 174.620 175.621 -1.001 RESID 527 (T): CA 65.862 65.862 64.363 1.499 RESID 527 (T): CB 69.388 69.388 69.131 0.257 RESID 527 (T): H 7.710 7.710 7.525 0.185 RESID 528 (F): N 119.741 119.741 121.965 -2.224 RESID 528 (F): HA 4.222 4.222 4.323 -0.101 RESID 528 (F): C 174.476 174.476 175.187 -0.711 RESID 528 (F): CA 56.401 56.401 56.800 -0.399 RESID 528 (F): CB 37.728 37.728 36.730 0.998 RESID 528 (F): H 7.733 7.733 8.057 -0.324 RESID 529 (K): N 119.379 119.379 121.873 -2.494 RESID 529 (K): HA 4.604 4.604 4.324 0.280 RESID 529 (K): C 176.161 176.161 175.881 0.280 RESID 529 (K): CA 54.778 54.778 55.928 -1.150 RESID 529 (K): CB 32.836 32.836 31.834 1.002 RESID 529 (K): H 7.092 7.092 7.278 -0.186 RESID 530 (P): HA 4.332 4.332 4.408 -0.076 RESID 530 (P): C 178.716 178.716 177.431 1.285 RESID 530 (P): CA 66.015 66.015 65.213 0.802 RESID 530 (P): CB 32.163 32.163 31.804 0.359 RESID 531 (H): N 114.389 114.389 115.628 -1.239 RESID 531 (H): HA 4.511 4.511 4.625 -0.114 RESID 531 (H): C 177.418 177.418 176.536 0.882 RESID 531 (H): CA 58.915 58.915 57.328 1.587 RESID 531 (H): CB 28.954 28.954 28.622 0.332 RESID 531 (H): H 8.886 8.886 8.683 0.203 RESID 532 (R): N 120.008 120.008 118.681 1.327 RESID 532 (R): HA 4.275 4.275 4.253 0.022 RESID 532 (R): C 178.359 178.359 176.798 1.561 RESID 532 (R): CA 57.885 57.885 56.758 1.127 RESID 532 (R): CB 30.175 30.175 29.780 0.395 RESID 532 (R): H 7.484 7.484 7.113 0.371 RESID 533 (L): N 119.739 119.739 118.841 0.898 RESID 533 (L): HA 4.155 4.155 4.348 -0.193 RESID 533 (L): C 179.339 179.339 178.800 0.539 RESID 533 (L): CA 57.764 57.764 57.189 0.575 RESID 533 (L): CB 40.910 40.910 42.176 -1.266 RESID 533 (L): H 7.914 7.914 7.570 0.344 RESID 534 (Q): N 118.297 118.297 117.279 1.018 RESID 534 (Q): HA 4.063 4.063 4.183 -0.120 RESID 534 (Q): C 178.342 178.342 178.365 -0.023 RESID 534 (Q): CA 58.353 58.353 58.610 -0.257 RESID 534 (Q): CB 28.372 28.372 28.555 -0.183 RESID 534 (Q): H 8.500 8.500 7.800 0.700 RESID 535 (A): N 122.656 122.656 122.386 0.270 RESID 535 (A): HA 4.228 4.228 4.254 -0.026 RESID 535 (A): C 180.402 180.402 178.665 1.737 RESID 535 (A): CA 54.676 54.676 53.862 0.814 RESID 535 (A): CB 18.251 18.251 18.395 -0.145 RESID 535 (A): H 7.927 7.927 7.788 0.139 RESID 536 (R): N 118.026 118.026 117.129 0.897 RESID 536 (R): HA 4.222 4.222 4.113 0.109 RESID 536 (R): C 178.212 178.212 177.983 0.229 RESID 536 (R): CA 57.615 57.615 58.417 -0.802 RESID 536 (R): CB 28.892 28.892 29.757 -0.865 RESID 536 (R): H 7.999 7.999 7.412 0.587 RESID 537 (K): N 121.601 121.601 117.269 4.332 RESID 537 (K): HA 3.203 3.203 4.521 -1.318 RESID 537 (K): C 177.673 177.673 177.460 0.213 RESID 537 (K): CA 58.975 58.975 56.579 2.396 RESID 537 (K): CB 32.123 32.123 32.382 -0.259 RESID 537 (K): H 8.030 8.030 7.705 0.325 RESID 538 (A): N 121.203 121.203 123.701 -2.498 RESID 538 (A): HA 4.118 4.118 4.078 0.040 RESID 538 (A): C 180.306 180.306 179.668 0.638 RESID 538 (A): CA 54.621 54.621 55.030 -0.409 RESID 538 (A): CB 18.087 18.087 17.882 0.205 RESID 538 (A): H 8.129 8.129 7.722 0.407 RESID 539 (M): N 117.981 117.981 115.897 2.084 RESID 539 (M): HA 4.247 4.247 4.197 0.050 RESID 539 (M): C 177.675 177.675 177.921 -0.246 RESID 539 (M): CA 57.837 57.837 58.475 -0.638 RESID 539 (M): CB 32.607 32.607 32.671 -0.064 RESID 539 (M): H 7.821 7.821 7.746 0.075 RESID 540 (W): N 122.038 122.038 119.578 2.460 RESID 540 (W): HA 4.392 4.392 4.609 -0.217 RESID 540 (W): C 177.624 177.624 177.983 -0.359 RESID 540 (W): CA 60.142 60.142 58.764 1.378 RESID 540 (W): CB 28.595 28.595 29.984 -1.389 RESID 540 (W): H 7.884 7.884 8.271 -0.387 RESID 541 (R): N 119.798 119.798 120.843 -1.045 RESID 541 (R): HA 3.493 3.493 3.884 -0.391 RESID 541 (R): C 177.930 177.930 178.207 -0.277 RESID 541 (R): CA 58.114 58.114 59.681 -1.567 RESID 541 (R): CB 30.185 30.185 29.803 0.382 RESID 541 (R): H 8.418 8.418 8.521 -0.103 RESID 542 (K): N 119.514 119.514 119.854 -0.340 RESID 542 (K): HA 4.062 4.062 4.037 0.025 RESID 542 (K): C 178.340 178.340 177.998 0.342 RESID 542 (K): CA 58.531 58.531 58.886 -0.355 RESID 542 (K): CB 32.362 32.362 31.816 0.546 RESID 542 (K): H 7.761 7.761 7.856 -0.095 RESID 543 (E): N 119.434 119.434 118.799 0.635 RESID 543 (E): HA 4.037 4.037 4.011 0.026 RESID 543 (E): C 178.129 178.129 178.185 -0.056 RESID 543 (E): CA 58.090 58.090 58.694 -0.604 RESID 543 (E): CB 29.169 29.169 29.588 -0.419 RESID 543 (E): H 7.951 7.951 7.653 0.298 RESID 544 (Q): N 118.371 118.371 117.282 1.089 RESID 544 (Q): HA 3.836 3.836 4.221 -0.385 RESID 544 (Q): C 177.303 177.303 176.793 0.510 RESID 544 (Q): CA 57.026 57.026 56.455 0.571 RESID 544 (Q): CB 28.677 28.677 29.085 -0.408 RESID 544 (Q): H 8.034 8.034 7.903 0.131 N HA C CA CB H RESID 388 (S): 0.494 -0.048 0.899 0.284 0.950 0.284 RESID 389 (S): 1.181 0.214 0.962 0.477 0.442 0.526 RESID 390 (S): 1.424 0.131 -0.389 -0.191 0.468 0.277 RESID 391 (E): -5.781 -0.102 0.574 0.603 -0.298 -0.235 RESID 392 (Q): 3.423 -0.296 0.193 0.137 -1.053 -0.112 RESID 393 (K): 1.016 -0.393 -1.227 -0.197 -0.196 -0.107 RESID 394 (F): -0.071 0.089 -0.650 -0.370 1.134 -0.720 RESID 395 (Y): 5.930 0.036 0.354 1.105 -1.726 0.487 RESID 396 (N): 3.115 -0.110 2.105 2.032 -2.308 0.278 RESID 397 (F): -5.181 0.795 -1.551 -1.370 0.524 -0.358 RESID 398 (V): -3.856 0.170 -1.389 -3.386 0.263 -0.497 RESID 399 (I): -2.405 0.366 -1.366 -0.901 1.974 0.301 RESID 400 (L): 0.865 0.752 0.752 -0.058 0.487 0.614 RESID 401 (H): -4.666 1.006 0.933 -0.963 2.478 -0.150 RESID 402 (A): 1.432 0.371 4.807 -1.064 -0.481 0.735 RESID 403 (R): 13.212 0.097 2.488 3.434 -0.362 1.626 RESID 404 (A): -0.642 -0.237 1.080 2.030 0.209 0.960 RESID 405 (D): -5.257 0.098 0.636 -0.676 1.173 -0.590 RESID 406 (E): 1.009 -0.755 -0.959 0.250 -0.121 -0.717 RESID 407 (H): -2.850 0.071 0.662 0.508 -0.348 0.151 RESID 408 (I): 0.779 0.217 -1.369 0.658 0.856 -0.164 RESID 409 (A): -1.961 -0.156 -0.646 0.660 -0.106 0.215 RESID 410 (L): -0.739 -0.193 -0.116 0.224 0.080 -0.413 RESID 411 (R): 2.422 -0.151 1.681 1.257 -1.412 -0.347 RESID 412 (V): -0.477 -0.543 -0.449 2.110 -0.498 0.611 RESID 413 (R): 1.911 -0.173 -1.447 0.748 0.125 0.339 RESID 414 (E): -2.376 -0.198 0.062 0.386 -0.129 0.027 RESID 415 (K): 2.280 0.055 -1.414 0.482 0.953 0.736 RESID 416 (L): -1.945 -0.304 1.024 0.426 -0.513 -0.113 RESID 417 (E): 0.857 -0.074 4.541 1.222 -0.779 -0.375 RESID 418 (A): 4.711 -0.174 1.912 1.595 -1.697 0.805 RESID 419 (L): 2.525 -0.180 -1.142 -0.533 -1.731 0.285 RESID 420 (G): -0.677 ----- -0.372 -0.334 ----- -0.443 RESID 421 (V): -1.469 0.250 ----- -1.738 -2.225 -0.191 RESID 422 (P): ----- -0.080 -0.378 0.047 0.366 ----- RESID 423 (D): -4.522 -0.259 -2.324 -0.237 -1.407 0.060 RESID 424 (G): -3.167 ----- 0.505 -2.269 ----- 0.352 RESID 425 (A): -4.440 0.266 1.623 -0.710 3.166 0.005 RESID 426 (T): -2.022 0.191 0.157 -0.239 -0.985 0.162 RESID 427 (F): -2.999 -0.433 -2.365 3.258 -0.759 1.021 RESID 428 (C): 8.156 -1.318 0.070 0.953 -3.962 -0.483 RESID 429 (E): 5.998 0.021 -1.004 0.832 0.300 0.069 RESID 430 (D): -4.099 0.211 0.887 -1.156 2.047 -0.209 RESID 431 (F): -2.380 -0.018 -0.194 1.068 0.076 -0.361 RESID 432 (Q): 3.518 0.361 0.610 -0.468 2.796 -0.200 RESID 433 (V): 7.046 0.277 -0.559 -0.682 0.300 0.349 RESID 434 (H): 4.124 0.155 -1.605 -0.368 -0.581 1.301 RESID 435 (G): 2.251 ----- -0.282 0.109 ----- 0.466 RESID 436 (R): -1.416 -0.503 2.049 2.489 0.571 0.493 RESID 437 (G): 1.631 ----- 0.707 -1.052 ----- 0.219 RESID 438 (E): 1.928 -0.346 0.799 0.855 -0.028 0.238 RESID 439 (L): 4.747 -0.246 1.308 0.902 0.412 0.646 RESID 440 (S): -0.004 -0.356 0.722 0.548 0.800 0.136 RESID 441 (C): ----- -0.676 ----- -2.630 ----- ----- RESID 442 (L): ----- -0.635 1.154 -0.067 -0.937 ----- RESID 443 (Q): 2.057 -0.591 -0.564 1.917 0.388 0.603 RESID 444 (D): -4.194 0.171 2.018 1.019 0.643 -0.768 RESID 445 (A): 1.665 -0.360 0.610 1.360 -1.544 0.154 RESID 446 (I): 2.089 -0.462 2.280 1.340 -1.985 0.476 RESID 447 (D): -1.032 -0.148 -0.507 0.833 0.097 1.131 RESID 448 (H): -6.351 -0.077 -4.248 -0.903 -2.530 -0.859 RESID 449 (S): -2.612 0.814 -0.886 -1.303 2.275 -0.619 RESID 450 (A): -3.291 0.210 0.073 0.593 -0.388 0.151 RESID 451 (F): -2.272 0.335 -0.342 0.950 2.170 -0.669 RESID 452 (I): 0.737 0.364 -1.054 -2.040 0.883 0.706 RESID 453 (I): -0.504 0.423 -0.025 -1.020 -0.875 1.120 RESID 454 (L): -2.803 -0.040 -2.020 -0.269 1.749 -0.450 RESID 455 (L): -1.922 0.205 -2.649 0.473 0.582 -0.626 RESID 456 (L): 0.236 -0.310 -1.565 0.998 1.705 0.008 RESID 457 (T): 1.468 -0.141 0.521 0.021 0.601 -1.164 RESID 458 (S): -3.904 0.139 -0.486 -0.195 0.168 0.182 RESID 459 (N): -1.091 -0.007 -0.407 0.220 0.397 0.227 RESID 460 (F): 4.271 -0.044 0.257 0.417 0.238 -0.216 RESID 461 (D): ----- 0.066 0.134 0.169 -3.163 ----- RESID 462 (C): 3.113 -0.667 -0.956 2.228 -2.235 -0.213 RESID 463 (R): 0.483 -0.102 0.334 0.836 0.649 0.231 RESID 464 (L): 1.244 -0.218 1.425 -0.178 0.723 0.120 RESID 465 (S): -2.765 0.001 -0.241 1.090 0.555 0.194 RESID 466 (L): -2.142 -0.064 0.332 -0.270 0.801 0.090 RESID 467 (H): -1.040 0.227 0.279 0.448 -1.051 0.138 RESID 468 (Q): -0.192 0.081 0.951 -0.129 -0.064 -0.108 RESID 469 (V): 0.816 -0.079 -0.193 0.632 0.188 0.860 RESID 470 (N): -0.335 0.051 0.370 0.220 -0.453 0.123 RESID 471 (Q): -1.062 0.076 0.122 0.070 0.383 -0.312 RESID 472 (A): -0.056 0.435 0.394 -0.573 0.231 -0.625 RESID 473 (M): -1.983 0.203 -1.685 -1.132 0.297 -0.020 RESID 474 (M): -0.659 0.253 -0.675 -1.388 0.591 -0.218 RESID 475 (S): -2.110 0.039 -0.874 -0.557 -0.319 -0.359 RESID 476 (N): 0.554 -0.109 0.900 0.226 -0.028 -0.334 RESID 477 (L): -1.755 -0.257 0.492 0.762 -0.624 0.001 RESID 478 (T): -3.056 0.267 -0.724 -2.187 0.648 0.094 RESID 479 (R): 0.929 -0.022 -1.415 -1.378 -0.092 -0.127 RESID 480 (Q): 2.700 0.019 -0.871 -0.195 -0.144 0.237 RESID 481 (G): 1.144 ----- -0.690 -0.848 ----- 0.124 RESID 482 (S): 0.739 0.064 ----- 1.129 -0.351 0.318 RESID 483 (P): ----- -0.254 0.061 0.569 0.021 ----- RESID 484 (D): -2.481 0.058 -0.606 0.066 0.607 -0.359 RESID 485 (C): -2.069 0.318 -2.070 -2.303 0.719 0.205 RESID 486 (V): 1.555 0.814 -0.275 -1.820 0.018 0.517 RESID 487 (I): 1.314 0.287 ----- -0.050 2.397 0.394 RESID 488 (P): ----- -0.249 -2.121 0.662 2.174 ----- RESID 489 (F): 2.266 0.633 -0.946 -1.654 2.371 1.363 RESID 490 (L): 7.530 0.350 -0.863 -0.171 -1.299 0.997 RESID 491 (P): ----- 0.770 1.209 -0.292 -0.594 ----- RESID 492 (L): 0.677 -1.170 -0.766 -0.056 0.320 -0.215 RESID 493 (E): -2.334 -0.195 1.337 1.534 0.245 1.544 RESID 494 (S): 1.478 -0.148 -0.971 -0.825 -0.399 0.045 RESID 495 (S): 1.773 0.005 ----- -0.359 -1.238 0.618 RESID 496 (P): ----- -0.409 -0.267 0.369 -0.604 ----- RESID 497 (A): -3.839 0.172 -0.038 -0.853 0.060 -0.173 RESID 498 (Q): -0.332 0.036 -0.126 -0.396 1.022 -0.430 RESID 499 (L): 0.228 -0.016 0.162 0.239 -0.881 -0.354 RESID 500 (S): 3.044 0.110 1.273 -0.135 0.477 0.151 RESID 501 (S): 4.561 -0.213 0.277 1.649 -0.686 0.590 RESID 502 (D): -2.973 -0.041 -0.118 -0.895 0.031 -0.047 RESID 503 (T): 1.499 -0.152 -0.212 1.075 -0.253 -0.409 RESID 504 (A): 0.162 -0.353 0.646 0.736 -0.395 0.871 RESID 505 (S): -2.429 -0.120 0.923 1.087 -0.312 0.098 RESID 506 (L): 0.606 -0.023 0.606 -0.089 0.042 -0.498 RESID 507 (L): 0.620 -0.396 0.511 0.669 -0.901 0.164 RESID 508 (S): -1.470 -0.103 0.187 0.494 0.503 0.022 RESID 509 (G): -3.130 ----- -0.518 0.328 ----- 0.804 RESID 510 (L): -1.404 0.342 0.597 -0.968 0.266 -0.055 RESID 511 (V): 3.889 -0.283 -0.422 2.369 0.315 0.557 RESID 512 (R): -3.990 0.620 0.881 -1.238 3.863 -0.297 RESID 513 (L): -5.027 0.219 -1.142 -1.117 0.875 -0.079 RESID 514 (D): 3.060 0.450 2.269 -0.287 -2.793 0.999 RESID 515 (E): 8.720 -1.125 -0.536 0.236 -0.751 0.855 RESID 516 (H): -5.718 -0.656 0.956 2.537 -1.684 0.555 RESID 517 (S): -3.872 -0.360 2.012 1.434 -0.094 -0.208 RESID 518 (Q): 2.018 -0.006 1.217 0.911 0.130 0.383 RESID 519 (I): -7.410 0.631 -1.655 -1.659 -0.486 0.577 RESID 520 (F): -0.409 0.093 -0.268 1.570 1.263 -0.796 RESID 521 (A): -3.572 0.283 1.264 0.926 -0.304 0.467 RESID 522 (R): 1.607 -0.060 0.344 0.370 0.077 -0.668 RESID 523 (K): 0.924 -0.171 2.307 0.949 -0.820 0.511 RESID 524 (V): 2.884 -0.754 0.259 2.250 -0.225 0.117 RESID 525 (A): 1.903 -0.148 1.732 0.695 -0.512 -0.415 RESID 526 (N): -1.891 -0.203 -0.296 -0.511 0.218 0.333 RESID 527 (T): 2.775 -0.150 -1.001 1.499 0.257 0.185 RESID 528 (F): -2.224 -0.101 -0.711 -0.399 0.998 -0.324 RESID 529 (K): -2.494 0.280 0.280 -1.150 1.002 -0.186 RESID 530 (P): ----- -0.076 1.285 0.802 0.359 ----- RESID 531 (H): -1.239 -0.114 0.882 1.587 0.332 0.203 RESID 532 (R): 1.327 0.022 1.561 1.127 0.395 0.371 RESID 533 (L): 0.898 -0.193 0.539 0.575 -1.266 0.344 RESID 534 (Q): 1.018 -0.120 -0.023 -0.257 -0.183 0.700 RESID 535 (A): 0.270 -0.026 1.737 0.814 -0.145 0.139 RESID 536 (R): 0.897 0.109 0.229 -0.802 -0.865 0.587 RESID 537 (K): 4.332 -1.318 0.213 2.396 -0.259 0.325 RESID 538 (A): -2.498 0.040 0.638 -0.409 0.205 0.407 RESID 539 (M): 2.084 0.050 -0.246 -0.638 -0.064 0.075 RESID 540 (W): 2.460 -0.217 -0.359 1.378 -1.389 -0.387 RESID 541 (R): -1.045 -0.391 -0.277 -1.567 0.382 -0.103 RESID 542 (K): -0.340 0.025 0.342 -0.355 0.546 -0.095 RESID 543 (E): 0.635 0.026 -0.056 -0.604 -0.419 0.298 RESID 544 (Q): 1.089 -0.385 0.510 0.571 -0.408 0.131 DATA CS_STAT_INFO N RMS: 3.126 ppm Count: 149 Average Difference: -0.052 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 164 Average Difference: 0.028 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.224 ppm Count: 153 Average Difference: -0.087 +/- 1.225 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 158 Average Difference: -0.165 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 1.148 ppm Count: 151 Average Difference: -0.011 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 149 Average Difference: -0.131 +/- 0.502 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 122.007 2.139 RESID 387 (E): HA 4.439 4.439 4.691 -0.252 RESID 387 (E): C 176.100 176.100 175.836 0.264 RESID 387 (E): CA 56.420 56.420 56.354 0.066 RESID 387 (E): CB 30.366 30.366 30.245 0.121 RESID 387 (E): H 8.902 8.902 8.622 0.280 RESID 388 (S): N 117.607 117.607 118.076 -0.469 RESID 388 (S): HA 4.503 4.503 4.631 -0.128 RESID 388 (S): C 174.684 174.684 174.529 0.155 RESID 388 (S): CA 58.374 58.374 58.522 -0.148 RESID 388 (S): CB 63.849 63.849 63.386 0.463 RESID 388 (S): H 8.613 8.613 8.783 -0.170 RESID 389 (S): N 117.752 117.752 116.800 0.952 RESID 389 (S): HA 4.511 4.511 4.657 -0.146 RESID 389 (S): C 174.805 174.805 173.283 1.522 RESID 389 (S): CA 58.504 58.504 57.999 0.505 RESID 389 (S): CB 63.758 63.758 63.631 0.127 RESID 389 (S): H 8.508 8.508 7.945 0.563 RESID 390 (S): N 117.479 117.479 118.308 -0.829 RESID 390 (S): HA 4.469 4.469 4.514 -0.045 RESID 390 (S): C 174.484 174.484 174.644 -0.160 RESID 390 (S): CA 58.619 58.619 58.582 0.037 RESID 390 (S): CB 63.764 63.764 62.838 0.926 RESID 390 (S): H 8.398 8.398 8.214 0.184 RESID 391 (E): N 122.274 122.274 126.527 -4.253 RESID 391 (E): HA 4.309 4.309 4.514 -0.205 RESID 391 (E): C 176.260 176.260 176.220 0.040 RESID 391 (E): CA 56.530 56.530 55.440 1.090 RESID 391 (E): CB 30.322 30.322 29.992 0.330 RESID 391 (E): H 8.305 8.305 8.284 0.021 RESID 392 (Q): N 121.310 121.310 119.422 1.888 RESID 392 (Q): HA 4.315 4.315 4.293 0.022 RESID 392 (Q): C 175.092 175.092 176.047 -0.955 RESID 392 (Q): CA 55.606 55.606 55.786 -0.180 RESID 392 (Q): CB 29.730 29.730 29.070 0.660 RESID 392 (Q): H 8.355 8.355 8.458 -0.103 RESID 393 (K): N 123.136 123.136 120.377 2.759 RESID 393 (K): HA 4.156 4.156 4.716 -0.560 RESID 393 (K): C 173.491 173.491 175.075 -1.584 RESID 393 (K): CA 55.798 55.798 55.856 -0.058 RESID 393 (K): CB 33.717 33.717 33.191 0.525 RESID 393 (K): H 8.124 8.124 8.262 -0.138 RESID 394 (F): N 121.590 121.590 125.487 -3.897 RESID 394 (F): HA 4.305 4.305 4.537 -0.232 RESID 394 (F): C 174.274 174.274 173.586 0.688 RESID 394 (F): CA 56.506 56.506 57.496 -0.990 RESID 394 (F): CB 41.095 41.095 41.394 -0.299 RESID 394 (F): H 7.698 7.698 8.451 -0.753 RESID 395 (Y): N 125.520 125.520 122.415 3.105 RESID 395 (Y): HA 4.599 4.599 4.504 0.095 RESID 395 (Y): C 175.771 175.771 175.358 0.413 RESID 395 (Y): CA 56.834 56.834 55.943 0.891 RESID 395 (Y): CB 39.240 39.240 39.791 -0.551 RESID 395 (Y): H 8.392 8.392 8.437 -0.045 RESID 396 (N): N 119.959 119.959 119.352 0.607 RESID 396 (N): HA 4.844 4.844 4.707 0.137 RESID 396 (N): C 175.695 175.695 173.509 2.186 RESID 396 (N): CA 55.267 55.267 52.904 2.363 RESID 396 (N): CB 38.726 38.726 40.666 -1.940 RESID 396 (N): H 8.698 8.698 8.633 0.065 RESID 397 (F): N 108.003 108.003 111.714 -3.711 RESID 397 (F): HA 5.835 5.835 5.017 0.818 RESID 397 (F): C 171.769 171.769 173.287 -1.518 RESID 397 (F): CA 55.640 55.640 56.475 -0.835 RESID 397 (F): CB 41.175 41.175 40.785 0.390 RESID 397 (F): H 6.945 6.945 6.918 0.027 RESID 398 (V): N 116.859 116.859 121.476 -4.617 RESID 398 (V): HA 4.632 4.632 4.347 0.285 RESID 398 (V): C 173.392 173.392 174.504 -1.112 RESID 398 (V): CA 58.524 58.524 61.155 -2.631 RESID 398 (V): CB 34.191 34.191 34.929 -0.738 RESID 398 (V): H 8.248 8.248 8.668 -0.420 RESID 399 (I): N 126.593 126.593 130.599 -4.006 RESID 399 (I): HA 4.669 4.669 4.515 0.154 RESID 399 (I): C 174.745 174.745 175.485 -0.740 RESID 399 (I): CA 60.413 60.413 60.834 -0.421 RESID 399 (I): CB 39.068 39.068 38.052 1.016 RESID 399 (I): H 8.813 8.813 8.340 0.473 RESID 400 (L): N 131.458 131.458 130.919 0.539 RESID 400 (L): HA 5.461 5.461 4.777 0.684 RESID 400 (L): C 175.546 175.546 174.777 0.769 RESID 400 (L): CA 54.141 54.141 53.727 0.414 RESID 400 (L): CB 42.434 42.434 41.738 0.696 RESID 400 (L): H 9.646 9.646 8.941 0.705 RESID 401 (H): N 115.280 115.280 121.004 -5.724 RESID 401 (H): HA 5.315 5.315 3.642 1.673 RESID 401 (H): C 173.824 173.824 173.313 0.511 RESID 401 (H): CA 53.036 53.036 53.207 -0.171 RESID 401 (H): CB 34.520 34.520 32.217 2.303 RESID 401 (H): H 7.941 7.941 7.994 -0.053 RESID 402 (A): N 124.127 124.127 122.576 1.551 RESID 402 (A): HA 4.716 4.716 4.504 0.212 RESID 402 (A): C 181.612 181.612 177.834 3.778 RESID 402 (A): CA 51.171 51.171 52.737 -1.566 RESID 402 (A): CB 19.500 19.500 20.140 -0.640 RESID 402 (A): H 9.537 9.537 9.071 0.466 RESID 403 (R): N 131.985 131.985 118.204 13.781 RESID 403 (R): HA 4.060 4.060 4.221 -0.161 RESID 403 (R): C 178.742 178.742 176.008 2.734 RESID 403 (R): CA 60.863 60.863 57.801 3.062 RESID 403 (R): CB 29.463 29.463 30.133 -0.670 RESID 403 (R): H 10.351 10.351 8.847 1.504 RESID 404 (A): N 119.191 119.191 120.941 -1.750 RESID 404 (A): HA 4.234 4.234 4.540 -0.306 RESID 404 (A): C 177.719 177.719 176.635 1.084 RESID 404 (A): CA 54.034 54.034 52.370 1.663 RESID 404 (A): CB 18.781 18.781 18.642 0.139 RESID 404 (A): H 8.993 8.993 8.167 0.826 RESID 405 (D): N 113.590 113.590 118.797 -5.207 RESID 405 (D): HA 4.993 4.993 4.875 0.118 RESID 405 (D): C 176.722 176.722 175.793 0.929 RESID 405 (D): CA 53.385 53.385 53.525 -0.140 RESID 405 (D): CB 42.861 42.861 40.418 2.443 RESID 405 (D): H 7.682 7.682 8.126 -0.444 RESID 406 (E): N 122.708 122.708 122.252 0.456 RESID 406 (E): HA 3.070 3.070 3.965 -0.895 RESID 406 (E): C 176.516 176.516 177.440 -0.924 RESID 406 (E): CA 60.631 60.631 60.097 0.534 RESID 406 (E): CB 29.773 29.773 29.984 -0.211 RESID 406 (E): H 7.718 7.718 8.464 -0.746 RESID 407 (H): N 114.383 114.383 118.827 -4.444 RESID 407 (H): HA 4.240 4.240 4.216 0.024 RESID 407 (H): C 177.423 177.423 177.224 0.199 RESID 407 (H): CA 59.169 59.169 58.452 0.717 RESID 407 (H): CB 27.784 27.784 28.086 -0.302 RESID 407 (H): H 8.968 8.968 8.810 0.158 RESID 408 (I): N 120.740 120.740 120.761 -0.021 RESID 408 (I): HA 3.497 3.497 3.226 0.271 RESID 408 (I): C 176.712 176.712 177.923 -1.211 RESID 408 (I): CA 64.645 64.645 64.394 0.251 RESID 408 (I): CB 38.068 38.068 37.003 1.065 RESID 408 (I): H 6.892 6.892 7.526 -0.634 RESID 409 (A): N 120.791 120.791 121.890 -1.099 RESID 409 (A): HA 3.476 3.476 3.806 -0.330 RESID 409 (A): C 178.342 178.342 179.481 -1.139 RESID 409 (A): CA 55.587 55.587 54.885 0.702 RESID 409 (A): CB 17.885 17.885 17.808 0.076 RESID 409 (A): H 7.699 7.699 7.492 0.207 RESID 410 (L): N 115.828 115.828 117.244 -1.416 RESID 410 (L): HA 3.834 3.834 3.922 -0.088 RESID 410 (L): C 178.629 178.629 179.273 -0.644 RESID 410 (L): CA 57.982 57.982 57.641 0.341 RESID 410 (L): CB 41.298 41.298 41.005 0.293 RESID 410 (L): H 7.881 7.881 8.377 -0.496 RESID 411 (R): N 121.230 121.230 118.783 2.447 RESID 411 (R): HA 3.942 3.942 4.131 -0.189 RESID 411 (R): C 179.847 179.847 178.502 1.345 RESID 411 (R): CA 59.838 59.838 58.988 0.850 RESID 411 (R): CB 28.825 28.825 30.221 -1.397 RESID 411 (R): H 7.399 7.399 7.672 -0.273 RESID 412 (V): N 120.426 120.426 121.515 -1.089 RESID 412 (V): HA 3.306 3.306 4.091 -0.785 RESID 412 (V): C 176.961 176.961 177.943 -0.982 RESID 412 (V): CA 67.037 67.037 64.511 2.526 RESID 412 (V): CB 31.334 31.334 31.270 0.063 RESID 412 (V): H 8.680 8.680 8.059 0.621 RESID 413 (R): N 120.592 120.592 118.963 1.629 RESID 413 (R): HA 3.837 3.837 4.040 -0.203 RESID 413 (R): C 177.859 177.859 179.593 -1.734 RESID 413 (R): CA 60.723 60.723 59.849 0.874 RESID 413 (R): CB 29.767 29.767 29.473 0.294 RESID 413 (R): H 8.419 8.419 8.487 -0.068 RESID 414 (E): N 116.197 116.197 119.320 -3.123 RESID 414 (E): HA 4.001 4.001 4.142 -0.141 RESID 414 (E): C 178.769 178.769 178.898 -0.129 RESID 414 (E): CA 59.263 59.263 58.910 0.353 RESID 414 (E): CB 29.323 29.323 29.309 0.014 RESID 414 (E): H 7.851 7.851 7.790 0.061 RESID 415 (K): N 122.677 122.677 119.974 2.703 RESID 415 (K): HA 4.190 4.190 4.094 0.096 RESID 415 (K): C 178.257 178.257 179.544 -1.287 RESID 415 (K): CA 59.027 59.027 59.133 -0.106 RESID 415 (K): CB 32.981 32.981 32.313 0.668 RESID 415 (K): H 8.252 8.252 7.614 0.638 RESID 416 (L): N 118.059 118.059 119.358 -1.299 RESID 416 (L): HA 3.821 3.821 4.114 -0.293 RESID 416 (L): C 179.178 179.178 178.124 1.054 RESID 416 (L): CA 58.437 58.437 57.932 0.505 RESID 416 (L): CB 41.014 41.014 41.910 -0.896 RESID 416 (L): H 8.532 8.532 8.544 -0.012 RESID 417 (E): N 118.026 118.026 117.589 0.437 RESID 417 (E): HA 4.326 4.326 4.381 -0.055 RESID 417 (E): C 181.541 181.541 177.056 4.485 RESID 417 (E): CA 59.090 59.090 57.919 1.171 RESID 417 (E): CB 28.687 28.687 29.429 -0.742 RESID 417 (E): H 8.027 8.027 8.327 -0.300 RESID 418 (A): N 124.542 124.542 120.541 4.001 RESID 418 (A): HA 4.220 4.220 4.306 -0.086 RESID 418 (A): C 179.875 179.875 177.509 2.366 RESID 418 (A): CA 54.715 54.715 53.575 1.140 RESID 418 (A): CB 17.771 17.771 19.135 -1.364 RESID 418 (A): H 8.332 8.332 7.436 0.896 RESID 419 (L): N 118.734 118.734 116.236 2.498 RESID 419 (L): HA 4.334 4.334 4.658 -0.324 RESID 419 (L): C 176.606 176.606 177.856 -1.250 RESID 419 (L): CA 55.011 55.011 55.618 -0.607 RESID 419 (L): CB 41.788 41.788 43.495 -1.707 RESID 419 (L): H 7.810 7.810 7.814 -0.004 RESID 420 (G): N 105.310 105.310 105.742 -0.432 RESID 420 (G): C 173.651 173.651 173.899 -0.248 RESID 420 (G): CA 45.299 45.299 45.904 -0.605 RESID 420 (G): H 7.686 7.686 8.091 -0.405 RESID 421 (V): N 123.290 123.290 123.920 -0.630 RESID 421 (V): HA 4.430 4.430 4.078 0.352 RESID 421 (V): CA 59.185 59.185 60.323 -1.138 RESID 421 (V): CB 30.438 30.438 32.161 -1.723 RESID 421 (V): H 8.047 8.047 8.153 -0.106 RESID 422 (P): HA 4.546 4.546 4.708 -0.162 RESID 422 (P): C 176.327 176.327 176.717 -0.390 RESID 422 (P): CA 62.616 62.616 62.694 -0.078 RESID 422 (P): CB 33.257 33.257 33.139 0.118 RESID 423 (D): N 112.147 112.147 117.358 -5.211 RESID 423 (D): HA 4.371 4.371 4.498 -0.127 RESID 423 (D): C 175.129 175.129 177.479 -2.350 RESID 423 (D): CA 55.186 55.186 55.184 0.002 RESID 423 (D): CB 38.969 38.969 40.412 -1.443 RESID 423 (D): H 8.587 8.587 8.307 0.280 RESID 424 (G): N 106.024 106.024 109.252 -3.228 RESID 424 (G): C 173.482 173.482 172.394 1.088 RESID 424 (G): CA 42.862 42.862 44.997 -2.135 RESID 424 (G): H 8.351 8.351 8.114 0.237 RESID 425 (A): N 118.974 118.974 123.198 -4.224 RESID 425 (A): HA 4.432 4.432 4.196 0.236 RESID 425 (A): C 176.170 176.170 174.744 1.426 RESID 425 (A): CA 50.699 50.699 51.659 -0.960 RESID 425 (A): CB 21.805 21.805 18.948 2.857 RESID 425 (A): H 7.132 7.132 7.061 0.071 RESID 426 (T): N 109.481 109.481 110.868 -1.387 RESID 426 (T): HA 5.010 5.010 4.655 0.355 RESID 426 (T): C 172.577 172.577 172.894 -0.317 RESID 426 (T): CA 60.184 60.184 61.431 -1.247 RESID 426 (T): CB 70.135 70.135 71.413 -1.278 RESID 426 (T): H 8.235 8.235 8.067 0.168 RESID 427 (F): N 120.512 120.512 125.936 -5.424 RESID 427 (F): HA 4.470 4.470 4.852 -0.382 RESID 427 (F): C 171.194 171.194 173.489 -2.295 RESID 427 (F): CA 58.832 58.832 54.995 3.837 RESID 427 (F): CB 42.270 42.270 42.975 -0.705 RESID 427 (F): H 9.062 9.062 8.703 0.359 RESID 428 (C): N 127.207 127.207 122.115 5.092 RESID 428 (C): HA 3.662 3.662 4.921 -1.259 RESID 428 (C): C 173.340 173.340 175.134 -1.794 RESID 428 (C): CA 56.585 56.585 56.020 0.565 RESID 428 (C): CB 27.599 27.599 31.069 -3.470 RESID 428 (C): H 7.581 7.581 8.112 -0.531 RESID 429 (E): N 127.820 127.820 126.867 0.953 RESID 429 (E): HA 4.118 4.118 3.989 0.129 RESID 429 (E): C 174.812 174.812 175.472 -0.660 RESID 429 (E): CA 56.700 56.700 58.624 -1.924 RESID 429 (E): CB 29.864 29.864 29.772 0.092 RESID 429 (E): H 8.567 8.567 8.869 -0.302 RESID 430 (D): N 119.497 119.497 117.747 1.750 RESID 430 (D): HA 4.537 4.537 4.533 0.004 RESID 430 (D): C 175.805 175.805 175.622 0.183 RESID 430 (D): CA 53.841 53.841 52.477 1.364 RESID 430 (D): CB 41.126 41.126 42.269 -1.143 RESID 430 (D): H 8.105 8.105 7.853 0.252 RESID 431 (F): N 119.730 119.730 118.135 1.595 RESID 431 (F): HA 4.534 4.534 4.110 0.424 RESID 431 (F): C 174.990 174.990 174.421 0.569 RESID 431 (F): CA 57.977 57.977 59.713 -1.736 RESID 431 (F): CB 39.428 39.428 37.978 1.450 RESID 431 (F): H 7.766 7.766 8.631 -0.865 RESID 432 (Q): N 120.736 120.736 116.287 4.449 RESID 432 (Q): HA 4.277 4.277 4.262 0.015 RESID 432 (Q): C 175.457 175.457 175.362 0.095 RESID 432 (Q): CA 55.952 55.952 55.571 0.382 RESID 432 (Q): CB 29.511 29.511 30.131 -0.620 RESID 432 (Q): H 8.176 8.176 8.357 -0.181 RESID 433 (V): N 120.168 120.168 113.975 6.193 RESID 433 (V): HA 4.023 4.023 4.136 -0.113 RESID 433 (V): C 175.658 175.658 175.541 0.117 RESID 433 (V): CA 62.211 62.211 60.564 1.647 RESID 433 (V): CB 32.768 32.768 32.683 0.085 RESID 433 (V): H 7.872 7.872 7.339 0.533 RESID 434 (H): N 122.265 122.265 116.748 5.517 RESID 434 (H): HA 4.768 4.768 4.776 -0.008 RESID 434 (H): C 174.796 174.796 175.475 -0.679 RESID 434 (H): CA 55.152 55.152 56.166 -1.014 RESID 434 (H): CB 29.481 29.481 30.073 -0.592 RESID 434 (H): H 8.643 8.643 7.766 0.877 RESID 435 (G): N 110.149 110.149 109.175 0.974 RESID 435 (G): C 173.889 173.889 174.067 -0.178 RESID 435 (G): CA 45.142 45.142 45.635 -0.493 RESID 435 (G): H 8.512 8.512 8.004 0.508 RESID 436 (R): N 120.632 120.632 122.112 -1.480 RESID 436 (R): HA 4.335 4.335 4.706 -0.371 RESID 436 (R): C 177.201 177.201 177.196 0.005 RESID 436 (R): CA 56.625 56.625 55.334 1.291 RESID 436 (R): CB 30.504 30.504 30.363 0.141 RESID 436 (R): H 8.427 8.427 8.504 -0.077 RESID 437 (G): N 110.952 110.952 108.654 2.298 RESID 437 (G): C 174.365 174.365 174.857 -0.492 RESID 437 (G): CA 45.410 45.410 46.608 -1.198 RESID 437 (G): H 8.701 8.701 8.648 0.053 RESID 438 (E): N 120.045 120.045 118.702 1.343 RESID 438 (E): HA 4.304 4.304 4.374 -0.070 RESID 438 (E): C 176.796 176.796 175.620 1.176 RESID 438 (E): CA 57.056 57.056 56.022 1.034 RESID 438 (E): CB 30.216 30.216 30.215 0.001 RESID 438 (E): H 8.247 8.247 8.225 0.022 RESID 439 (L): N 120.676 120.676 118.101 2.575 RESID 439 (L): HA 4.421 4.421 4.731 -0.310 RESID 439 (L): C 177.683 177.683 176.416 1.267 RESID 439 (L): CA 54.883 54.883 54.153 0.730 RESID 439 (L): CB 42.792 42.792 43.799 -1.007 RESID 439 (L): H 8.301 8.301 7.618 0.683 RESID 440 (S): N 116.137 116.137 117.513 -1.376 RESID 440 (S): HA 4.330 4.330 4.377 -0.047 RESID 440 (S): C 174.741 174.741 174.165 0.576 RESID 440 (S): CA 60.261 60.261 60.170 0.091 RESID 440 (S): CB 64.570 64.570 63.725 0.845 RESID 440 (S): H 9.072 9.072 8.854 0.218 RESID 441 (C): HA 3.796 3.796 4.692 -0.896 RESID 441 (C): CA 55.121 55.121 56.722 -1.601 RESID 442 (L): HA 3.204 3.204 3.574 -0.370 RESID 442 (L): C 177.954 177.954 177.972 -0.018 RESID 442 (L): CA 57.904 57.904 57.800 0.104 RESID 442 (L): CB 41.028 41.028 41.817 -0.789 RESID 443 (Q): N 118.090 118.090 117.853 0.237 RESID 443 (Q): HA 3.545 3.545 3.815 -0.270 RESID 443 (Q): C 177.125 177.125 177.794 -0.669 RESID 443 (Q): CA 59.295 59.295 58.669 0.626 RESID 443 (Q): CB 28.633 28.633 27.894 0.739 RESID 443 (Q): H 8.701 8.701 8.423 0.278 RESID 444 (D): N 117.663 117.663 119.754 -2.091 RESID 444 (D): HA 4.385 4.385 4.061 0.324 RESID 444 (D): C 178.250 178.250 177.475 0.775 RESID 444 (D): CA 57.248 57.248 56.848 0.400 RESID 444 (D): CB 41.193 41.193 40.415 0.778 RESID 444 (D): H 7.381 7.381 8.316 -0.935 RESID 445 (A): N 120.878 120.878 119.445 1.433 RESID 445 (A): HA 3.790 3.790 4.193 -0.403 RESID 445 (A): C 178.530 178.530 177.888 0.642 RESID 445 (A): CA 55.093 55.093 53.728 1.365 RESID 445 (A): CB 17.210 17.210 18.436 -1.226 RESID 445 (A): H 7.408 7.408 7.898 -0.490 RESID 446 (I): N 117.251 117.251 116.502 0.749 RESID 446 (I): HA 3.580 3.580 3.862 -0.282 RESID 446 (I): C 178.093 178.093 176.181 1.912 RESID 446 (I): CA 63.818 63.818 63.416 0.402 RESID 446 (I): CB 37.530 37.530 39.178 -1.648 RESID 446 (I): H 7.985 7.985 7.142 0.843 RESID 447 (D): N 118.338 118.338 117.034 1.304 RESID 447 (D): HA 4.395 4.395 4.640 -0.245 RESID 447 (D): C 177.383 177.383 176.570 0.813 RESID 447 (D): CA 56.603 56.603 54.320 2.283 RESID 447 (D): CB 40.505 40.505 40.951 -0.446 RESID 447 (D): H 8.539 8.539 7.497 1.042 RESID 448 (H): N 112.392 112.392 116.971 -4.579 RESID 448 (H): HA 4.630 4.630 4.744 -0.114 RESID 448 (H): C 171.362 171.362 174.185 -2.823 RESID 448 (H): CA 55.707 55.707 54.702 1.005 RESID 448 (H): CB 28.505 28.505 30.015 -1.510 RESID 448 (H): H 7.422 7.422 8.209 -0.787 RESID 449 (S): N 111.448 111.448 112.768 -1.320 RESID 449 (S): HA 5.221 5.221 4.711 0.510 RESID 449 (S): C 174.161 174.161 173.653 0.508 RESID 449 (S): CA 56.680 56.680 56.825 -0.145 RESID 449 (S): CB 66.508 66.508 64.961 1.547 RESID 449 (S): H 6.954 6.954 7.366 -0.412 RESID 450 (A): N 123.672 123.672 125.693 -2.021 RESID 450 (A): HA 4.237 4.237 3.880 0.357 RESID 450 (A): C 176.909 176.909 176.221 0.688 RESID 450 (A): CA 54.355 54.355 54.063 0.292 RESID 450 (A): CB 19.101 19.101 19.541 -0.440 RESID 450 (A): H 7.874 7.874 8.447 -0.573 RESID 451 (F): N 112.470 112.470 112.646 -0.176 RESID 451 (F): HA 5.155 5.155 4.745 0.410 RESID 451 (F): C 174.385 174.385 174.510 -0.125 RESID 451 (F): CA 57.285 57.285 56.492 0.793 RESID 451 (F): CB 43.405 43.405 41.996 1.409 RESID 451 (F): H 7.393 7.393 7.922 -0.529 RESID 452 (I): N 122.539 122.539 123.007 -0.468 RESID 452 (I): HA 4.682 4.682 4.216 0.466 RESID 452 (I): C 174.010 174.010 175.072 -1.062 RESID 452 (I): CA 59.149 59.149 61.018 -1.869 RESID 452 (I): CB 39.219 39.219 37.320 1.899 RESID 452 (I): H 9.134 9.134 9.086 0.048 RESID 453 (I): N 127.025 127.025 127.885 -0.860 RESID 453 (I): HA 5.154 5.154 4.716 0.438 RESID 453 (I): C 174.996 174.996 175.136 -0.140 RESID 453 (I): CA 59.263 59.263 60.368 -1.105 RESID 453 (I): CB 39.141 39.141 39.685 -0.544 RESID 453 (I): H 9.503 9.503 8.766 0.737 RESID 454 (L): N 126.225 126.225 128.908 -2.683 RESID 454 (L): HA 4.603 4.603 4.791 -0.188 RESID 454 (L): C 174.221 174.221 176.070 -1.849 RESID 454 (L): CA 53.036 53.036 52.901 0.134 RESID 454 (L): CB 42.323 42.323 41.824 0.499 RESID 454 (L): H 8.369 8.369 8.662 -0.293 RESID 455 (L): N 125.659 125.659 127.324 -1.665 RESID 455 (L): HA 4.484 4.484 4.318 0.166 RESID 455 (L): C 173.203 173.203 175.822 -2.619 RESID 455 (L): CA 54.758 54.758 54.076 0.682 RESID 455 (L): CB 41.497 41.497 41.185 0.312 RESID 455 (L): H 7.591 7.591 8.687 -1.096 RESID 456 (L): N 126.964 126.964 126.533 0.431 RESID 456 (L): HA 4.137 4.137 4.490 -0.353 RESID 456 (L): C 174.980 174.980 176.277 -1.297 RESID 456 (L): CA 56.301 56.301 55.175 1.127 RESID 456 (L): CB 41.287 41.287 39.910 1.377 RESID 456 (L): H 8.626 8.626 8.552 0.074 RESID 457 (T): N 112.944 112.944 112.480 0.464 RESID 457 (T): HA 4.732 4.732 4.787 -0.055 RESID 457 (T): C 176.340 176.340 175.587 0.753 RESID 457 (T): CA 59.673 59.673 59.685 -0.012 RESID 457 (T): CB 72.992 72.992 72.294 0.698 RESID 457 (T): H 7.172 7.172 8.213 -1.041 RESID 458 (S): N 114.953 114.953 118.558 -3.605 RESID 458 (S): HA 4.427 4.427 4.377 0.050 RESID 458 (S): C 174.864 174.864 174.985 -0.121 RESID 458 (S): CA 60.852 60.852 60.380 0.471 RESID 458 (S): CB 63.075 63.075 62.707 0.368 RESID 458 (S): H 9.180 9.180 8.994 0.186 RESID 459 (N): N 116.690 116.690 117.860 -1.170 RESID 459 (N): HA 4.802 4.802 4.808 -0.006 RESID 459 (N): C 173.978 173.978 174.173 -0.195 RESID 459 (N): CA 53.906 53.906 54.184 -0.278 RESID 459 (N): CB 39.680 39.680 39.918 -0.238 RESID 459 (N): H 8.755 8.755 8.025 0.730 RESID 460 (F): N 122.883 122.883 118.836 4.047 RESID 460 (F): HA 4.590 4.590 4.666 -0.076 RESID 460 (F): C 173.986 173.986 173.834 0.152 RESID 460 (F): CA 57.737 57.737 56.578 1.159 RESID 460 (F): CB 42.103 42.103 42.218 -0.115 RESID 460 (F): H 7.585 7.585 7.812 -0.227 RESID 461 (D): HA 4.668 4.668 4.748 -0.080 RESID 461 (D): C 175.420 175.420 175.701 -0.281 RESID 461 (D): CA 52.128 52.128 52.709 -0.582 RESID 461 (D): CB 39.880 39.880 42.091 -2.211 RESID 462 (C): N 126.268 126.268 119.790 6.478 RESID 462 (C): HA 3.866 3.866 4.630 -0.764 RESID 462 (C): C 175.322 175.322 175.935 -0.613 RESID 462 (C): CA 62.349 62.349 59.114 3.236 RESID 462 (C): CB 27.376 27.376 29.159 -1.783 RESID 462 (C): H 8.550 8.550 8.772 -0.222 RESID 463 (R): N 119.481 119.481 120.831 -1.350 RESID 463 (R): HA 3.810 3.810 4.034 -0.224 RESID 463 (R): C 178.671 178.671 178.440 0.231 RESID 463 (R): CA 60.125 60.125 59.142 0.983 RESID 463 (R): CB 29.937 29.937 29.012 0.924 RESID 463 (R): H 8.365 8.365 8.462 -0.097 RESID 464 (L): N 120.291 120.291 120.670 -0.379 RESID 464 (L): HA 4.116 4.116 4.366 -0.250 RESID 464 (L): C 179.247 179.247 178.019 1.228 RESID 464 (L): CA 57.489 57.489 58.014 -0.525 RESID 464 (L): CB 41.993 41.993 41.088 0.905 RESID 464 (L): H 7.805 7.805 7.908 -0.103 RESID 465 (S): N 113.466 113.466 115.982 -2.516 RESID 465 (S): HA 4.251 4.251 4.153 0.098 RESID 465 (S): C 176.518 176.518 177.204 -0.686 RESID 465 (S): CA 62.493 62.493 61.717 0.776 RESID 465 (S): CB 63.303 63.303 63.265 0.038 RESID 465 (S): H 7.802 7.802 7.690 0.112 RESID 466 (L): N 119.694 119.694 122.850 -3.156 RESID 466 (L): HA 4.001 4.001 4.167 -0.166 RESID 466 (L): C 178.781 178.781 178.015 0.766 RESID 466 (L): CA 58.052 58.052 57.700 0.351 RESID 466 (L): CB 41.918 41.918 42.147 -0.229 RESID 466 (L): H 8.595 8.595 8.529 0.066 RESID 467 (H): N 117.017 117.017 118.583 -1.566 RESID 467 (H): HA 4.422 4.422 4.103 0.319 RESID 467 (H): C 177.523 177.523 177.157 0.366 RESID 467 (H): CA 59.525 59.525 59.957 -0.432 RESID 467 (H): CB 28.590 28.590 29.468 -0.878 RESID 467 (H): H 7.743 7.743 8.206 -0.463 RESID 468 (Q): N 118.167 118.167 117.956 0.211 RESID 468 (Q): HA 3.981 3.981 3.543 0.438 RESID 468 (Q): C 179.384 179.384 178.385 0.999 RESID 468 (Q): CA 59.157 59.157 58.769 0.388 RESID 468 (Q): CB 28.533 28.533 28.546 -0.013 RESID 468 (Q): H 8.420 8.420 8.473 -0.053 RESID 469 (V): N 120.824 120.824 120.095 0.729 RESID 469 (V): HA 3.463 3.463 3.607 -0.144 RESID 469 (V): C 177.180 177.180 177.780 -0.600 RESID 469 (V): CA 66.848 66.848 65.862 0.985 RESID 469 (V): CB 31.971 31.971 31.487 0.484 RESID 469 (V): H 8.845 8.845 7.712 1.133 RESID 470 (N): N 117.970 117.970 118.051 -0.081 RESID 470 (N): HA 4.413 4.413 4.385 0.028 RESID 470 (N): C 178.126 178.126 177.528 0.598 RESID 470 (N): CA 56.565 56.565 56.668 -0.103 RESID 470 (N): CB 38.097 38.097 38.496 -0.399 RESID 470 (N): H 8.542 8.542 8.356 0.186 RESID 471 (Q): N 118.154 118.154 118.997 -0.843 RESID 471 (Q): HA 3.966 3.966 3.983 -0.017 RESID 471 (Q): C 178.467 178.467 177.950 0.517 RESID 471 (Q): CA 58.794 58.794 58.649 0.145 RESID 471 (Q): CB 28.663 28.663 28.447 0.216 RESID 471 (Q): H 8.019 8.019 8.445 -0.426 RESID 472 (A): N 121.731 121.731 120.813 0.918 RESID 472 (A): HA 4.361 4.361 4.053 0.308 RESID 472 (A): C 180.088 180.088 179.662 0.426 RESID 472 (A): CA 54.335 54.335 54.697 -0.362 RESID 472 (A): CB 18.402 18.402 18.550 -0.148 RESID 472 (A): H 7.899 7.899 8.390 -0.491 RESID 473 (M): N 116.582 116.582 117.625 -1.043 RESID 473 (M): HA 4.202 4.202 4.296 -0.094 RESID 473 (M): C 177.580 177.580 179.541 -1.961 RESID 473 (M): CA 58.135 58.135 58.896 -0.761 RESID 473 (M): CB 33.074 33.074 32.859 0.215 RESID 473 (M): H 8.282 8.282 8.202 0.080 RESID 474 (M): N 116.477 116.477 113.391 3.086 RESID 474 (M): HA 4.367 4.367 4.391 -0.024 RESID 474 (M): C 177.172 177.172 177.045 0.127 RESID 474 (M): CA 56.718 56.718 57.530 -0.812 RESID 474 (M): CB 32.286 32.286 31.834 0.452 RESID 474 (M): H 7.767 7.767 8.404 -0.637 RESID 475 (S): N 113.601 113.601 116.057 -2.456 RESID 475 (S): HA 4.364 4.364 4.448 -0.084 RESID 475 (S): C 174.095 174.095 175.280 -1.185 RESID 475 (S): CA 59.427 59.427 60.339 -0.912 RESID 475 (S): CB 63.546 63.546 64.054 -0.508 RESID 475 (S): H 7.724 7.724 7.975 -0.251 RESID 476 (N): N 119.377 119.377 120.664 -1.287 RESID 476 (N): HA 4.771 4.771 4.940 -0.169 RESID 476 (N): C 175.523 175.523 174.786 0.737 RESID 476 (N): CA 52.976 52.976 52.335 0.641 RESID 476 (N): CB 38.831 38.831 37.976 0.855 RESID 476 (N): H 7.751 7.751 7.907 -0.156 RESID 477 (L): N 122.218 122.218 120.592 1.626 RESID 477 (L): HA 4.229 4.229 4.207 0.022 RESID 477 (L): C 178.368 178.368 178.692 -0.324 RESID 477 (L): CA 56.784 56.784 57.178 -0.394 RESID 477 (L): CB 41.917 41.917 42.003 -0.086 RESID 477 (L): H 8.473 8.473 7.885 0.588 RESID 478 (T): N 110.640 110.640 110.642 -0.002 RESID 478 (T): HA 4.305 4.305 4.158 0.147 RESID 478 (T): C 174.848 174.848 175.105 -0.257 RESID 478 (T): CA 62.686 62.686 63.743 -1.057 RESID 478 (T): CB 69.360 69.360 67.749 1.611 RESID 478 (T): H 8.094 8.094 8.132 -0.038 RESID 479 (R): N 121.396 121.396 119.980 1.416 RESID 479 (R): HA 4.350 4.350 4.284 0.066 RESID 479 (R): C 175.894 175.894 177.407 -1.513 RESID 479 (R): CA 56.119 56.119 57.700 -1.581 RESID 479 (R): CB 30.491 30.491 31.124 -0.633 RESID 479 (R): H 7.856 7.856 7.566 0.290 RESID 480 (Q): N 120.474 120.474 114.453 6.021 RESID 480 (Q): HA 4.344 4.344 4.622 -0.278 RESID 480 (Q): C 176.391 176.391 177.078 -0.687 RESID 480 (Q): CA 56.185 56.185 55.377 0.808 RESID 480 (Q): CB 29.389 29.389 30.126 -0.737 RESID 480 (Q): H 8.300 8.300 7.663 0.637 RESID 481 (G): N 109.316 109.316 110.819 -1.503 RESID 481 (G): C 173.483 173.483 175.132 -1.649 RESID 481 (G): CA 45.150 45.150 46.243 -1.093 RESID 481 (G): H 8.432 8.432 7.770 0.662 RESID 482 (S): N 116.049 116.049 116.041 0.008 RESID 482 (S): HA 4.809 4.809 4.957 -0.148 RESID 482 (S): CA 56.710 56.710 55.721 0.989 RESID 482 (S): CB 63.840 63.840 64.698 -0.858 RESID 482 (S): H 8.136 8.136 8.608 -0.472 RESID 483 (P): HA 4.457 4.457 4.557 -0.100 RESID 483 (P): C 176.685 176.685 176.139 0.546 RESID 483 (P): CA 64.404 64.404 63.593 0.811 RESID 483 (P): CB 31.819 31.819 31.953 -0.134 RESID 484 (D): N 116.015 116.015 116.661 -0.646 RESID 484 (D): HA 4.684 4.684 4.763 -0.079 RESID 484 (D): C 176.477 176.477 175.870 0.607 RESID 484 (D): CA 54.486 54.486 54.443 0.043 RESID 484 (D): CB 40.090 40.090 39.458 0.632 RESID 484 (D): H 8.215 8.215 8.155 0.060 RESID 485 (C): N 114.917 114.917 119.706 -4.789 RESID 485 (C): HA 4.764 4.764 4.819 -0.055 RESID 485 (C): C 172.623 172.623 173.086 -0.463 RESID 485 (C): CA 58.736 58.736 58.885 -0.149 RESID 485 (C): CB 28.711 28.711 27.151 1.560 RESID 485 (C): H 7.875 7.875 7.769 0.106 RESID 486 (V): N 122.703 122.703 120.566 2.137 RESID 486 (V): HA 4.885 4.885 5.183 -0.298 RESID 486 (V): C 174.671 174.671 174.600 0.071 RESID 486 (V): CA 62.191 62.191 61.114 1.077 RESID 486 (V): CB 31.878 31.878 36.059 -4.181 RESID 486 (V): H 7.775 7.775 7.735 0.040 RESID 487 (I): N 127.073 127.073 123.493 3.580 RESID 487 (I): HA 5.020 5.020 4.688 0.332 RESID 487 (I): CA 56.763 56.763 57.471 -0.708 RESID 487 (I): CB 40.430 40.430 39.666 0.764 RESID 487 (I): H 9.441 9.441 9.115 0.326 RESID 488 (P): HA 4.798 4.798 5.034 -0.236 RESID 488 (P): C 174.156 174.156 176.388 -2.232 RESID 488 (P): CA 62.663 62.663 62.048 0.614 RESID 488 (P): CB 32.733 32.733 30.314 2.419 RESID 489 (F): N 128.443 128.443 125.407 3.036 RESID 489 (F): HA 5.295 5.295 4.807 0.488 RESID 489 (F): C 173.121 173.121 174.334 -1.213 RESID 489 (F): CA 55.966 55.966 58.229 -2.263 RESID 489 (F): CB 44.840 44.840 42.173 2.667 RESID 489 (F): H 9.412 9.412 8.099 1.313 RESID 490 (L): N 131.955 131.955 123.187 8.768 RESID 490 (L): HA 5.329 5.329 4.903 0.426 RESID 490 (L): C 172.959 172.959 173.581 -0.622 RESID 490 (L): CA 50.978 50.978 51.652 -0.674 RESID 490 (L): CB 43.677 43.677 45.094 -1.417 RESID 490 (L): H 8.632 8.632 7.537 1.095 RESID 491 (P): HA 5.309 5.309 4.454 0.855 RESID 491 (P): C 177.377 177.377 176.778 0.599 RESID 491 (P): CA 61.775 61.775 61.790 -0.015 RESID 491 (P): CB 32.699 32.699 33.093 -0.394 RESID 492 (L): N 118.486 118.486 118.162 0.324 RESID 492 (L): HA 2.917 2.917 4.211 -1.294 RESID 492 (L): C 178.113 178.113 178.985 -0.872 RESID 492 (L): CA 57.082 57.082 56.706 0.376 RESID 492 (L): CB 42.076 42.076 41.782 0.294 RESID 492 (L): H 7.964 7.964 8.547 -0.583 RESID 493 (E): N 115.754 115.754 117.696 -1.942 RESID 493 (E): HA 3.953 3.953 4.156 -0.203 RESID 493 (E): C 177.226 177.226 175.981 1.245 RESID 493 (E): CA 59.863 59.863 58.144 1.719 RESID 493 (E): CB 29.576 29.576 29.754 -0.178 RESID 493 (E): H 10.158 10.158 8.579 1.579 RESID 494 (S): N 114.896 114.896 112.235 2.661 RESID 494 (S): HA 4.887 4.887 4.847 0.040 RESID 494 (S): C 172.574 172.574 173.026 -0.452 RESID 494 (S): CA 56.566 56.566 57.593 -1.027 RESID 494 (S): CB 65.456 65.456 66.694 -1.238 RESID 494 (S): H 8.004 8.004 7.333 0.671 RESID 495 (S): N 116.610 116.610 114.368 2.242 RESID 495 (S): HA 4.900 4.900 4.932 -0.032 RESID 495 (S): CA 55.233 55.233 55.147 0.086 RESID 495 (S): CB 64.160 64.160 64.779 -0.619 RESID 495 (S): H 8.408 8.408 7.899 0.509 RESID 496 (P): HA 4.085 4.085 4.502 -0.417 RESID 496 (P): C 177.827 177.827 178.178 -0.351 RESID 496 (P): CA 65.064 65.064 64.844 0.220 RESID 496 (P): CB 31.532 31.532 32.078 -0.546 RESID 497 (A): N 118.439 118.439 121.040 -2.601 RESID 497 (A): HA 4.222 4.222 4.118 0.104 RESID 497 (A): C 178.406 178.406 178.615 -0.209 RESID 497 (A): CA 53.478 53.478 54.365 -0.887 RESID 497 (A): CB 18.556 18.556 18.287 0.269 RESID 497 (A): H 7.847 7.847 8.107 -0.260 RESID 498 (Q): N 115.038 115.038 115.015 0.023 RESID 498 (Q): HA 4.253 4.253 4.182 0.071 RESID 498 (Q): C 176.017 176.017 175.924 0.093 RESID 498 (Q): CA 56.201 56.201 56.372 -0.171 RESID 498 (Q): CB 29.422 29.422 28.602 0.820 RESID 498 (Q): H 7.731 7.731 8.125 -0.394 RESID 499 (L): N 118.979 118.979 119.459 -0.480 RESID 499 (L): HA 4.456 4.456 4.484 -0.028 RESID 499 (L): C 176.893 176.893 176.983 -0.090 RESID 499 (L): CA 53.915 53.915 53.894 0.021 RESID 499 (L): CB 41.798 41.798 42.872 -1.074 RESID 499 (L): H 7.309 7.309 7.661 -0.352 RESID 500 (S): N 117.969 117.969 116.181 1.788 RESID 500 (S): HA 4.476 4.476 4.398 0.078 RESID 500 (S): C 176.276 176.276 175.915 0.361 RESID 500 (S): CA 58.151 58.151 58.250 -0.099 RESID 500 (S): CB 64.215 64.215 63.781 0.434 RESID 500 (S): H 8.594 8.594 8.568 0.026 RESID 501 (S): N 119.474 119.474 117.415 2.059 RESID 501 (S): HA 4.262 4.262 4.341 -0.079 RESID 501 (S): C 176.280 176.280 174.891 1.389 RESID 501 (S): CA 61.372 61.372 60.528 0.844 RESID 501 (S): CB 62.704 62.704 62.803 -0.099 RESID 501 (S): H 9.124 9.124 8.915 0.209 RESID 502 (D): N 120.361 120.361 120.504 -0.143 RESID 502 (D): HA 4.545 4.545 4.657 -0.112 RESID 502 (D): C 177.585 177.585 178.139 -0.554 RESID 502 (D): CA 56.055 56.055 56.248 -0.193 RESID 502 (D): CB 40.505 40.505 40.267 0.238 RESID 502 (D): H 8.519 8.519 8.340 0.179 RESID 503 (T): N 116.891 116.891 116.712 0.179 RESID 503 (T): HA 3.865 3.865 3.931 -0.066 RESID 503 (T): C 175.374 175.374 175.765 -0.391 RESID 503 (T): CA 66.725 66.725 66.385 0.340 RESID 503 (T): CB 68.424 68.424 68.606 -0.182 RESID 503 (T): H 7.943 7.943 7.753 0.190 RESID 504 (A): N 122.073 122.073 122.138 -0.065 RESID 504 (A): HA 3.913 3.913 4.209 -0.296 RESID 504 (A): C 180.589 180.589 178.967 1.622 RESID 504 (A): CA 55.519 55.519 54.889 0.630 RESID 504 (A): CB 17.798 17.798 18.127 -0.329 RESID 504 (A): H 8.339 8.339 7.786 0.553 RESID 505 (S): N 112.529 112.529 112.552 -0.023 RESID 505 (S): HA 4.264 4.264 4.357 -0.093 RESID 505 (S): C 177.262 177.262 175.913 1.349 RESID 505 (S): CA 61.102 61.102 60.108 0.994 RESID 505 (S): CB 62.834 62.834 63.274 -0.440 RESID 505 (S): H 8.028 8.028 7.789 0.239 RESID 506 (L): N 122.315 122.315 121.043 1.272 RESID 506 (L): HA 4.179 4.179 4.194 -0.015 RESID 506 (L): C 178.247 178.247 178.086 0.161 RESID 506 (L): CA 57.170 57.170 57.255 -0.086 RESID 506 (L): CB 42.410 42.410 42.611 -0.201 RESID 506 (L): H 7.914 7.914 8.035 -0.121 RESID 507 (L): N 113.786 113.786 114.777 -0.991 RESID 507 (L): HA 4.388 4.388 4.654 -0.266 RESID 507 (L): C 176.983 176.983 176.344 0.639 RESID 507 (L): CA 53.773 53.773 53.858 -0.085 RESID 507 (L): CB 41.377 41.377 42.388 -1.011 RESID 507 (L): H 7.535 7.535 7.847 -0.312 RESID 508 (S): N 114.943 114.943 115.494 -0.551 RESID 508 (S): HA 4.172 4.172 4.330 -0.158 RESID 508 (S): C 175.612 175.612 175.591 0.021 RESID 508 (S): CA 60.682 60.682 59.339 1.343 RESID 508 (S): CB 63.232 63.232 62.044 1.188 RESID 508 (S): H 7.294 7.294 7.784 -0.490 RESID 509 (G): N 112.678 112.678 113.792 -1.114 RESID 509 (G): C 173.877 173.877 174.430 -0.553 RESID 509 (G): CA 45.151 45.151 44.949 0.202 RESID 509 (G): H 8.852 8.852 8.363 0.489 RESID 510 (L): N 119.823 119.823 120.916 -1.093 RESID 510 (L): HA 4.765 4.765 4.348 0.417 RESID 510 (L): C 177.267 177.267 176.740 0.527 RESID 510 (L): CA 53.729 53.729 54.869 -1.140 RESID 510 (L): CB 42.739 42.739 42.550 0.188 RESID 510 (L): H 7.665 7.665 7.608 0.057 RESID 511 (V): N 125.049 125.049 121.156 3.893 RESID 511 (V): HA 3.855 3.855 4.144 -0.289 RESID 511 (V): C 174.073 174.073 174.634 -0.561 RESID 511 (V): CA 63.436 63.436 61.328 2.108 RESID 511 (V): CB 31.604 31.604 32.208 -0.604 RESID 511 (V): H 8.984 8.984 8.386 0.598 RESID 512 (R): N 122.701 122.701 126.852 -4.151 RESID 512 (R): HA 4.843 4.843 4.252 0.591 RESID 512 (R): C 176.203 176.203 175.496 0.707 RESID 512 (R): CA 54.550 54.550 56.480 -1.930 RESID 512 (R): CB 32.540 32.540 30.184 2.356 RESID 512 (R): H 8.019 8.019 8.398 -0.379 RESID 513 (L): N 123.391 123.391 129.588 -6.197 RESID 513 (L): HA 4.516 4.516 4.535 -0.019 RESID 513 (L): C 173.815 173.815 174.274 -0.459 RESID 513 (L): CA 53.633 53.633 53.511 0.122 RESID 513 (L): CB 44.462 44.462 44.899 -0.437 RESID 513 (L): H 8.517 8.517 8.688 -0.171 RESID 514 (D): N 122.790 122.790 123.703 -0.913 RESID 514 (D): HA 4.848 4.848 4.518 0.330 RESID 514 (D): C 176.629 176.629 174.360 2.269 RESID 514 (D): CA 52.123 52.123 52.537 -0.414 RESID 514 (D): CB 41.785 41.785 43.863 -2.078 RESID 514 (D): H 8.688 8.688 8.236 0.452 RESID 515 (E): N 128.436 128.436 118.654 9.782 RESID 515 (E): HA 2.750 2.750 3.802 -1.052 RESID 515 (E): C 176.209 176.209 175.905 0.304 RESID 515 (E): CA 56.896 56.896 55.646 1.250 RESID 515 (E): CB 30.960 30.960 31.298 -0.338 RESID 515 (E): H 8.598 8.598 7.506 1.092 RESID 516 (H): N 110.701 110.701 113.751 -3.050 RESID 516 (H): HA 4.081 4.081 4.795 -0.714 RESID 516 (H): C 175.565 175.565 174.434 1.131 RESID 516 (H): CA 56.858 56.858 54.179 2.679 RESID 516 (H): CB 27.897 27.897 30.198 -2.301 RESID 516 (H): H 8.553 8.553 7.883 0.670 RESID 517 (S): N 112.045 112.045 115.433 -3.388 RESID 517 (S): HA 4.308 4.308 4.575 -0.267 RESID 517 (S): C 177.157 177.157 175.250 1.907 RESID 517 (S): CA 58.186 58.186 56.882 1.304 RESID 517 (S): CB 63.986 63.986 64.280 -0.294 RESID 517 (S): H 7.512 7.512 7.720 -0.208 RESID 518 (Q): N 127.884 127.884 125.245 2.639 RESID 518 (Q): HA 4.297 4.297 4.336 -0.039 RESID 518 (Q): C 177.235 177.235 175.916 1.319 RESID 518 (Q): CA 58.422 58.422 57.836 0.586 RESID 518 (Q): CB 28.735 28.735 28.528 0.207 RESID 518 (Q): H 9.310 9.310 8.858 0.452 RESID 519 (I): N 111.667 111.667 117.405 -5.738 RESID 519 (I): HA 4.798 4.798 4.224 0.574 RESID 519 (I): C 175.253 175.253 176.852 -1.599 RESID 519 (I): CA 60.200 60.200 60.584 -0.384 RESID 519 (I): CB 38.015 38.015 38.829 -0.814 RESID 519 (I): H 7.921 7.921 7.549 0.372 RESID 520 (F): N 121.682 121.682 122.218 -0.536 RESID 520 (F): HA 4.072 4.072 4.000 0.072 RESID 520 (F): C 175.723 175.723 175.940 -0.217 RESID 520 (F): CA 61.984 61.984 60.395 1.589 RESID 520 (F): CB 39.425 39.425 38.126 1.299 RESID 520 (F): H 7.367 7.367 8.167 -0.800 RESID 521 (A): N 118.619 118.619 122.191 -3.572 RESID 521 (A): HA 3.617 3.617 3.328 0.289 RESID 521 (A): C 180.586 180.586 179.346 1.240 RESID 521 (A): CA 55.880 55.880 54.945 0.935 RESID 521 (A): CB 17.752 17.752 18.050 -0.298 RESID 521 (A): H 8.944 8.944 8.457 0.487 RESID 522 (R): N 119.417 119.417 117.950 1.467 RESID 522 (R): HA 4.070 4.070 4.123 -0.053 RESID 522 (R): C 178.525 178.525 178.202 0.323 RESID 522 (R): CA 58.514 58.514 58.214 0.300 RESID 522 (R): CB 29.929 29.929 29.855 0.075 RESID 522 (R): H 7.688 7.688 8.359 -0.671 RESID 523 (K): N 120.201 120.201 119.222 0.979 RESID 523 (K): HA 3.998 3.998 4.166 -0.168 RESID 523 (K): C 180.766 180.766 178.505 2.261 RESID 523 (K): CA 59.113 59.113 58.195 0.918 RESID 523 (K): CB 31.681 31.681 32.502 -0.821 RESID 523 (K): H 8.144 8.144 7.670 0.474 RESID 524 (V): N 122.946 122.946 120.016 2.930 RESID 524 (V): HA 3.206 3.206 3.982 -0.776 RESID 524 (V): C 177.447 177.447 177.163 0.284 RESID 524 (V): CA 67.707 67.707 65.368 2.340 RESID 524 (V): CB 31.564 31.564 31.807 -0.243 RESID 524 (V): H 8.499 8.499 8.354 0.145 RESID 525 (A): N 121.366 121.366 119.593 1.773 RESID 525 (A): HA 4.059 4.059 4.201 -0.142 RESID 525 (A): C 179.495 179.495 177.744 1.751 RESID 525 (A): CA 54.805 54.805 54.158 0.647 RESID 525 (A): CB 17.868 17.868 18.377 -0.509 RESID 525 (A): H 7.531 7.531 8.075 -0.544 RESID 526 (N): N 112.552 112.552 114.646 -2.094 RESID 526 (N): HA 4.485 4.485 4.704 -0.219 RESID 526 (N): C 176.029 176.029 176.682 -0.653 RESID 526 (N): CA 54.791 54.791 55.163 -0.372 RESID 526 (N): CB 39.349 39.349 39.007 0.342 RESID 526 (N): H 7.811 7.811 7.483 0.328 RESID 527 (T): N 116.217 116.217 114.758 1.459 RESID 527 (T): HA 3.811 3.811 4.005 -0.194 RESID 527 (T): C 174.620 174.620 175.586 -0.966 RESID 527 (T): CA 65.862 65.862 64.435 1.427 RESID 527 (T): CB 69.388 69.388 69.207 0.181 RESID 527 (T): H 7.710 7.710 7.479 0.231 RESID 528 (F): N 119.741 119.741 122.333 -2.592 RESID 528 (F): HA 4.222 4.222 4.648 -0.426 RESID 528 (F): C 174.476 174.476 175.260 -0.784 RESID 528 (F): CA 56.401 56.401 57.380 -0.979 RESID 528 (F): CB 37.728 37.728 36.816 0.912 RESID 528 (F): H 7.733 7.733 8.229 -0.496 RESID 529 (K): N 119.379 119.379 121.929 -2.550 RESID 529 (K): HA 4.604 4.604 4.363 0.241 RESID 529 (K): C 176.161 176.161 176.016 0.145 RESID 529 (K): CA 54.778 54.778 55.766 -0.988 RESID 529 (K): CB 32.836 32.836 32.033 0.803 RESID 529 (K): H 7.092 7.092 7.461 -0.369 RESID 530 (P): HA 4.332 4.332 4.338 -0.006 RESID 530 (P): C 178.716 178.716 177.518 1.198 RESID 530 (P): CA 66.015 66.015 65.454 0.561 RESID 530 (P): CB 32.163 32.163 31.695 0.468 RESID 531 (H): N 114.389 114.389 115.789 -1.400 RESID 531 (H): HA 4.511 4.511 4.468 0.043 RESID 531 (H): C 177.418 177.418 176.556 0.862 RESID 531 (H): CA 58.915 58.915 58.308 0.607 RESID 531 (H): CB 28.954 28.954 29.070 -0.116 RESID 531 (H): H 8.886 8.886 8.592 0.294 RESID 532 (R): N 120.008 120.008 119.753 0.255 RESID 532 (R): HA 4.275 4.275 4.191 0.084 RESID 532 (R): C 178.359 178.359 178.045 0.314 RESID 532 (R): CA 57.885 57.885 57.117 0.768 RESID 532 (R): CB 30.175 30.175 29.998 0.177 RESID 532 (R): H 7.484 7.484 7.024 0.460 RESID 533 (L): N 119.739 119.739 119.541 0.198 RESID 533 (L): HA 4.155 4.155 4.096 0.059 RESID 533 (L): C 179.339 179.339 178.258 1.081 RESID 533 (L): CA 57.764 57.764 57.630 0.134 RESID 533 (L): CB 40.910 40.910 41.222 -0.312 RESID 533 (L): H 7.914 7.914 8.090 -0.176 RESID 534 (Q): N 118.297 118.297 115.385 2.912 RESID 534 (Q): HA 4.063 4.063 4.432 -0.369 RESID 534 (Q): C 178.342 178.342 177.919 0.423 RESID 534 (Q): CA 58.353 58.353 57.598 0.755 RESID 534 (Q): CB 28.372 28.372 29.918 -1.546 RESID 534 (Q): H 8.500 8.500 7.578 0.922 RESID 535 (A): N 122.656 122.656 123.563 -0.907 RESID 535 (A): HA 4.228 4.228 4.150 0.078 RESID 535 (A): C 180.402 180.402 179.033 1.369 RESID 535 (A): CA 54.676 54.676 54.135 0.541 RESID 535 (A): CB 18.251 18.251 18.400 -0.149 RESID 535 (A): H 7.927 7.927 7.787 0.140 RESID 536 (R): N 118.026 118.026 118.126 -0.100 RESID 536 (R): HA 4.222 4.222 3.885 0.337 RESID 536 (R): C 178.212 178.212 177.965 0.247 RESID 536 (R): CA 57.615 57.615 58.576 -0.961 RESID 536 (R): CB 28.892 28.892 29.900 -1.008 RESID 536 (R): H 7.999 7.999 8.483 -0.484 RESID 537 (K): N 121.601 121.601 117.650 3.951 RESID 537 (K): HA 3.203 3.203 4.210 -1.007 RESID 537 (K): C 177.673 177.673 177.763 -0.090 RESID 537 (K): CA 58.975 58.975 57.508 1.468 RESID 537 (K): CB 32.123 32.123 32.224 -0.101 RESID 537 (K): H 8.030 8.030 7.766 0.264 RESID 538 (A): N 121.203 121.203 122.373 -1.170 RESID 538 (A): HA 4.118 4.118 4.209 -0.091 RESID 538 (A): C 180.306 180.306 178.762 1.544 RESID 538 (A): CA 54.621 54.621 54.836 -0.215 RESID 538 (A): CB 18.087 18.087 18.273 -0.186 RESID 538 (A): H 8.129 8.129 7.456 0.673 RESID 539 (M): N 117.981 117.981 112.289 5.692 RESID 539 (M): HA 4.247 4.247 4.689 -0.442 RESID 539 (M): C 177.675 177.675 178.253 -0.578 RESID 539 (M): CA 57.837 57.837 57.797 0.040 RESID 539 (M): CB 32.607 32.607 33.266 -0.659 RESID 539 (M): H 7.821 7.821 7.492 0.329 RESID 540 (W): N 122.038 122.038 122.366 -0.328 RESID 540 (W): HA 4.392 4.392 4.263 0.129 RESID 540 (W): C 177.624 177.624 177.915 -0.291 RESID 540 (W): CA 60.142 60.142 59.218 0.924 RESID 540 (W): CB 28.595 28.595 29.551 -0.956 RESID 540 (W): H 7.884 7.884 7.933 -0.049 RESID 541 (R): N 119.798 119.798 117.411 2.387 RESID 541 (R): HA 3.493 3.493 4.080 -0.587 RESID 541 (R): C 177.930 177.930 178.673 -0.743 RESID 541 (R): CA 58.114 58.114 58.940 -0.826 RESID 541 (R): CB 30.185 30.185 29.640 0.545 RESID 541 (R): H 8.418 8.418 7.710 0.708 RESID 542 (K): N 119.514 119.514 120.293 -0.779 RESID 542 (K): HA 4.062 4.062 4.103 -0.041 RESID 542 (K): C 178.340 178.340 179.144 -0.804 RESID 542 (K): CA 58.531 58.531 58.733 -0.202 RESID 542 (K): CB 32.362 32.362 31.266 1.096 RESID 542 (K): H 7.761 7.761 8.570 -0.809 RESID 543 (E): N 119.434 119.434 118.423 1.011 RESID 543 (E): HA 4.037 4.037 4.027 0.010 RESID 543 (E): C 178.129 178.129 178.130 -0.001 RESID 543 (E): CA 58.090 58.090 58.705 -0.615 RESID 543 (E): CB 29.169 29.169 28.257 0.912 RESID 543 (E): H 7.951 7.951 8.065 -0.114 RESID 544 (Q): N 118.371 118.371 117.270 1.101 RESID 544 (Q): HA 3.836 3.836 4.231 -0.395 RESID 544 (Q): C 177.303 177.303 176.485 0.818 RESID 544 (Q): CA 57.026 57.026 56.485 0.541 RESID 544 (Q): CB 28.677 28.677 29.273 -0.597 RESID 544 (Q): H 8.034 8.034 8.013 0.021 N HA C CA CB H RESID 388 (S): -0.469 -0.128 0.155 -0.148 0.463 -0.170 RESID 389 (S): 0.952 -0.146 1.522 0.505 0.127 0.563 RESID 390 (S): -0.829 -0.045 -0.160 0.037 0.926 0.184 RESID 391 (E): -4.253 -0.205 0.040 1.090 0.330 0.021 RESID 392 (Q): 1.888 0.022 -0.955 -0.180 0.660 -0.103 RESID 393 (K): 2.759 -0.560 -1.584 -0.058 0.525 -0.138 RESID 394 (F): -3.897 -0.232 0.688 -0.990 -0.299 -0.753 RESID 395 (Y): 3.105 0.095 0.413 0.891 -0.551 -0.045 RESID 396 (N): 0.607 0.137 2.186 2.363 -1.940 0.065 RESID 397 (F): -3.711 0.818 -1.518 -0.835 0.390 0.027 RESID 398 (V): -4.617 0.285 -1.112 -2.631 -0.738 -0.420 RESID 399 (I): -4.006 0.154 -0.740 -0.421 1.016 0.473 RESID 400 (L): 0.539 0.684 0.769 0.414 0.696 0.705 RESID 401 (H): -5.724 1.673 0.511 -0.171 2.303 -0.053 RESID 402 (A): 1.551 0.212 3.778 -1.566 -0.640 0.466 RESID 403 (R): 13.781 -0.161 2.734 3.062 -0.670 1.504 RESID 404 (A): -1.750 -0.306 1.084 1.663 0.139 0.826 RESID 405 (D): -5.207 0.118 0.929 -0.140 2.443 -0.444 RESID 406 (E): 0.456 -0.895 -0.924 0.534 -0.211 -0.746 RESID 407 (H): -4.444 0.024 0.199 0.717 -0.302 0.158 RESID 408 (I): -0.021 0.271 -1.211 0.251 1.065 -0.634 RESID 409 (A): -1.099 -0.330 -1.139 0.702 0.076 0.207 RESID 410 (L): -1.416 -0.088 -0.644 0.341 0.293 -0.496 RESID 411 (R): 2.447 -0.189 1.345 0.850 -1.397 -0.273 RESID 412 (V): -1.089 -0.785 -0.982 2.526 0.063 0.621 RESID 413 (R): 1.629 -0.203 -1.734 0.874 0.294 -0.068 RESID 414 (E): -3.123 -0.141 -0.129 0.353 0.014 0.061 RESID 415 (K): 2.703 0.096 -1.287 -0.106 0.668 0.638 RESID 416 (L): -1.299 -0.293 1.054 0.505 -0.896 -0.012 RESID 417 (E): 0.437 -0.055 4.485 1.171 -0.742 -0.300 RESID 418 (A): 4.001 -0.086 2.366 1.140 -1.364 0.896 RESID 419 (L): 2.498 -0.324 -1.250 -0.607 -1.707 -0.004 RESID 420 (G): -0.432 ----- -0.248 -0.605 ----- -0.405 RESID 421 (V): -0.630 0.352 ----- -1.138 -1.723 -0.106 RESID 422 (P): ----- -0.162 -0.390 -0.078 0.118 ----- RESID 423 (D): -5.211 -0.127 -2.350 0.002 -1.443 0.280 RESID 424 (G): -3.228 ----- 1.088 -2.135 ----- 0.237 RESID 425 (A): -4.224 0.236 1.426 -0.960 2.857 0.071 RESID 426 (T): -1.387 0.355 -0.317 -1.247 -1.278 0.168 RESID 427 (F): -5.424 -0.382 -2.295 3.837 -0.705 0.359 RESID 428 (C): 5.092 -1.259 -1.794 0.565 -3.470 -0.531 RESID 429 (E): 0.953 0.129 -0.660 -1.924 0.092 -0.302 RESID 430 (D): 1.750 0.004 0.183 1.364 -1.143 0.252 RESID 431 (F): 1.595 0.424 0.569 -1.736 1.450 -0.865 RESID 432 (Q): 4.449 0.015 0.095 0.382 -0.620 -0.181 RESID 433 (V): 6.193 -0.113 0.117 1.647 0.085 0.533 RESID 434 (H): 5.517 -0.008 -0.679 -1.014 -0.592 0.877 RESID 435 (G): 0.974 ----- -0.178 -0.493 ----- 0.508 RESID 436 (R): -1.480 -0.371 0.005 1.291 0.141 -0.077 RESID 437 (G): 2.298 ----- -0.492 -1.198 ----- 0.053 RESID 438 (E): 1.343 -0.070 1.176 1.034 0.001 0.022 RESID 439 (L): 2.575 -0.310 1.267 0.730 -1.007 0.683 RESID 440 (S): -1.376 -0.047 0.576 0.091 0.845 0.218 RESID 441 (C): ----- -0.896 ----- -1.601 ----- ----- RESID 442 (L): ----- -0.370 -0.018 0.104 -0.789 ----- RESID 443 (Q): 0.237 -0.270 -0.669 0.626 0.739 0.278 RESID 444 (D): -2.091 0.324 0.775 0.400 0.778 -0.935 RESID 445 (A): 1.433 -0.403 0.642 1.365 -1.226 -0.490 RESID 446 (I): 0.749 -0.282 1.912 0.402 -1.648 0.843 RESID 447 (D): 1.304 -0.245 0.813 2.283 -0.446 1.042 RESID 448 (H): -4.579 -0.114 -2.823 1.005 -1.510 -0.787 RESID 449 (S): -1.320 0.510 0.508 -0.145 1.547 -0.412 RESID 450 (A): -2.021 0.357 0.688 0.292 -0.440 -0.573 RESID 451 (F): -0.176 0.410 -0.125 0.793 1.409 -0.529 RESID 452 (I): -0.468 0.466 -1.062 -1.869 1.899 0.048 RESID 453 (I): -0.860 0.438 -0.140 -1.105 -0.544 0.737 RESID 454 (L): -2.683 -0.188 -1.849 0.134 0.499 -0.293 RESID 455 (L): -1.665 0.166 -2.619 0.682 0.312 -1.096 RESID 456 (L): 0.431 -0.353 -1.297 1.127 1.377 0.074 RESID 457 (T): 0.464 -0.055 0.753 -0.012 0.698 -1.041 RESID 458 (S): -3.605 0.050 -0.121 0.471 0.368 0.186 RESID 459 (N): -1.170 -0.006 -0.195 -0.278 -0.238 0.730 RESID 460 (F): 4.047 -0.076 0.152 1.159 -0.115 -0.227 RESID 461 (D): ----- -0.080 -0.281 -0.582 -2.211 ----- RESID 462 (C): 6.478 -0.764 -0.613 3.236 -1.783 -0.222 RESID 463 (R): -1.350 -0.224 0.231 0.983 0.924 -0.097 RESID 464 (L): -0.379 -0.250 1.228 -0.525 0.905 -0.103 RESID 465 (S): -2.516 0.098 -0.686 0.776 0.038 0.112 RESID 466 (L): -3.156 -0.166 0.766 0.351 -0.229 0.066 RESID 467 (H): -1.566 0.319 0.366 -0.432 -0.878 -0.463 RESID 468 (Q): 0.211 0.438 0.999 0.388 -0.013 -0.053 RESID 469 (V): 0.729 -0.144 -0.600 0.985 0.484 1.133 RESID 470 (N): -0.081 0.028 0.598 -0.103 -0.399 0.186 RESID 471 (Q): -0.843 -0.017 0.517 0.145 0.216 -0.426 RESID 472 (A): 0.918 0.308 0.426 -0.362 -0.148 -0.491 RESID 473 (M): -1.043 -0.094 -1.961 -0.761 0.215 0.080 RESID 474 (M): 3.086 -0.024 0.127 -0.812 0.452 -0.637 RESID 475 (S): -2.456 -0.084 -1.185 -0.912 -0.508 -0.251 RESID 476 (N): -1.287 -0.169 0.737 0.641 0.855 -0.156 RESID 477 (L): 1.626 0.022 -0.324 -0.394 -0.086 0.588 RESID 478 (T): -0.002 0.147 -0.257 -1.057 1.611 -0.038 RESID 479 (R): 1.416 0.066 -1.513 -1.581 -0.633 0.290 RESID 480 (Q): 6.021 -0.278 -0.687 0.808 -0.737 0.637 RESID 481 (G): -1.503 ----- -1.649 -1.093 ----- 0.662 RESID 482 (S): 0.008 -0.148 ----- 0.989 -0.858 -0.472 RESID 483 (P): ----- -0.100 0.546 0.811 -0.134 ----- RESID 484 (D): -0.646 -0.079 0.607 0.043 0.632 0.060 RESID 485 (C): -4.789 -0.055 -0.463 -0.149 1.560 0.106 RESID 486 (V): 2.137 -0.298 0.071 1.077 -4.181 0.040 RESID 487 (I): 3.580 0.332 ----- -0.708 0.764 0.326 RESID 488 (P): ----- -0.236 -2.232 0.614 2.419 ----- RESID 489 (F): 3.036 0.488 -1.213 -2.263 2.667 1.313 RESID 490 (L): 8.768 0.426 -0.622 -0.674 -1.417 1.095 RESID 491 (P): ----- 0.855 0.599 -0.015 -0.394 ----- RESID 492 (L): 0.324 -1.294 -0.872 0.376 0.294 -0.583 RESID 493 (E): -1.942 -0.203 1.245 1.719 -0.178 1.579 RESID 494 (S): 2.661 0.040 -0.452 -1.027 -1.238 0.671 RESID 495 (S): 2.242 -0.032 ----- 0.086 -0.619 0.509 RESID 496 (P): ----- -0.417 -0.351 0.220 -0.546 ----- RESID 497 (A): -2.601 0.104 -0.209 -0.887 0.269 -0.260 RESID 498 (Q): 0.023 0.071 0.093 -0.171 0.820 -0.394 RESID 499 (L): -0.480 -0.028 -0.090 0.021 -1.074 -0.352 RESID 500 (S): 1.788 0.078 0.361 -0.099 0.434 0.026 RESID 501 (S): 2.059 -0.079 1.389 0.844 -0.099 0.209 RESID 502 (D): -0.143 -0.112 -0.554 -0.193 0.238 0.179 RESID 503 (T): 0.179 -0.066 -0.391 0.340 -0.182 0.190 RESID 504 (A): -0.065 -0.296 1.622 0.630 -0.329 0.553 RESID 505 (S): -0.023 -0.093 1.349 0.994 -0.440 0.239 RESID 506 (L): 1.272 -0.015 0.161 -0.086 -0.201 -0.121 RESID 507 (L): -0.991 -0.266 0.639 -0.085 -1.011 -0.312 RESID 508 (S): -0.551 -0.158 0.021 1.343 1.188 -0.490 RESID 509 (G): -1.114 ----- -0.553 0.202 ----- 0.489 RESID 510 (L): -1.093 0.417 0.527 -1.140 0.188 0.057 RESID 511 (V): 3.893 -0.289 -0.561 2.108 -0.604 0.598 RESID 512 (R): -4.151 0.591 0.707 -1.930 2.356 -0.379 RESID 513 (L): -6.197 -0.019 -0.459 0.122 -0.437 -0.171 RESID 514 (D): -0.913 0.330 2.269 -0.414 -2.078 0.452 RESID 515 (E): 9.782 -1.052 0.304 1.250 -0.338 1.092 RESID 516 (H): -3.050 -0.714 1.131 2.679 -2.301 0.670 RESID 517 (S): -3.388 -0.267 1.907 1.304 -0.294 -0.208 RESID 518 (Q): 2.639 -0.039 1.319 0.586 0.207 0.452 RESID 519 (I): -5.738 0.574 -1.599 -0.384 -0.814 0.372 RESID 520 (F): -0.536 0.072 -0.217 1.589 1.299 -0.800 RESID 521 (A): -3.572 0.289 1.240 0.935 -0.298 0.487 RESID 522 (R): 1.467 -0.053 0.323 0.300 0.075 -0.671 RESID 523 (K): 0.979 -0.168 2.261 0.918 -0.821 0.474 RESID 524 (V): 2.930 -0.776 0.284 2.340 -0.243 0.145 RESID 525 (A): 1.773 -0.142 1.751 0.647 -0.509 -0.544 RESID 526 (N): -2.094 -0.219 -0.653 -0.372 0.342 0.328 RESID 527 (T): 1.459 -0.194 -0.966 1.427 0.181 0.231 RESID 528 (F): -2.592 -0.426 -0.784 -0.979 0.912 -0.496 RESID 529 (K): -2.550 0.241 0.145 -0.988 0.803 -0.369 RESID 530 (P): ----- -0.006 1.198 0.561 0.468 ----- RESID 531 (H): -1.400 0.043 0.862 0.607 -0.116 0.294 RESID 532 (R): 0.255 0.084 0.314 0.768 0.177 0.460 RESID 533 (L): 0.198 0.059 1.081 0.134 -0.312 -0.176 RESID 534 (Q): 2.912 -0.369 0.423 0.755 -1.546 0.922 RESID 535 (A): -0.907 0.078 1.369 0.541 -0.149 0.140 RESID 536 (R): -0.100 0.337 0.247 -0.961 -1.008 -0.484 RESID 537 (K): 3.951 -1.007 -0.090 1.468 -0.101 0.264 RESID 538 (A): -1.170 -0.091 1.544 -0.215 -0.186 0.673 RESID 539 (M): 5.692 -0.442 -0.578 0.040 -0.659 0.329 RESID 540 (W): -0.328 0.129 -0.291 0.924 -0.956 -0.049 RESID 541 (R): 2.387 -0.587 -0.743 -0.826 0.545 0.708 RESID 542 (K): -0.779 -0.041 -0.804 -0.202 1.096 -0.809 RESID 543 (E): 1.011 0.010 -0.001 -0.615 0.912 -0.114 RESID 544 (Q): 1.101 -0.395 0.818 0.541 -0.597 0.021 DATA CS_STAT_INFO N RMS: 3.044 ppm Count: 149 Average Difference: -0.086 +/- 3.053 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 164 Average Difference: 0.043 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 153 Average Difference: -0.084 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 158 Average Difference: -0.213 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 151 Average Difference: 0.072 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 149 Average Difference: -0.079 +/- 0.516 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 121.095 3.051 RESID 387 (E): HA 4.439 4.439 4.591 -0.152 RESID 387 (E): C 176.100 176.100 176.443 -0.343 RESID 387 (E): CA 56.420 56.420 56.140 0.280 RESID 387 (E): CB 30.366 30.366 30.541 -0.175 RESID 387 (E): H 8.902 8.902 8.305 0.597 RESID 388 (S): N 117.607 117.607 115.431 2.176 RESID 388 (S): HA 4.503 4.503 4.672 -0.169 RESID 388 (S): C 174.684 174.684 173.548 1.136 RESID 388 (S): CA 58.374 58.374 57.857 0.517 RESID 388 (S): CB 63.849 63.849 63.097 0.752 RESID 388 (S): H 8.613 8.613 8.385 0.228 RESID 389 (S): N 117.752 117.752 116.207 1.545 RESID 389 (S): HA 4.511 4.511 4.140 0.371 RESID 389 (S): C 174.805 174.805 173.906 0.899 RESID 389 (S): CA 58.504 58.504 58.455 0.049 RESID 389 (S): CB 63.758 63.758 63.144 0.614 RESID 389 (S): H 8.508 8.508 8.494 0.014 RESID 390 (S): N 117.479 117.479 115.361 2.118 RESID 390 (S): HA 4.469 4.469 4.346 0.123 RESID 390 (S): C 174.484 174.484 174.841 -0.357 RESID 390 (S): CA 58.619 58.619 59.241 -0.622 RESID 390 (S): CB 63.764 63.764 64.098 -0.334 RESID 390 (S): H 8.398 8.398 7.928 0.470 RESID 391 (E): N 122.274 122.274 123.106 -0.832 RESID 391 (E): HA 4.309 4.309 4.353 -0.044 RESID 391 (E): C 176.260 176.260 175.593 0.667 RESID 391 (E): CA 56.530 56.530 55.825 0.705 RESID 391 (E): CB 30.322 30.322 30.511 -0.189 RESID 391 (E): H 8.305 8.305 8.540 -0.235 RESID 392 (Q): N 121.310 121.310 119.525 1.785 RESID 392 (Q): HA 4.315 4.315 4.542 -0.227 RESID 392 (Q): C 175.092 175.092 175.278 -0.186 RESID 392 (Q): CA 55.606 55.606 55.263 0.343 RESID 392 (Q): CB 29.730 29.730 30.811 -1.081 RESID 392 (Q): H 8.355 8.355 8.478 -0.123 RESID 393 (K): N 123.136 123.136 123.881 -0.745 RESID 393 (K): HA 4.156 4.156 4.202 -0.046 RESID 393 (K): C 173.491 173.491 174.298 -0.807 RESID 393 (K): CA 55.798 55.798 54.658 1.140 RESID 393 (K): CB 33.717 33.717 34.313 -0.596 RESID 393 (K): H 8.124 8.124 8.164 -0.040 RESID 394 (F): N 121.590 121.590 124.695 -3.105 RESID 394 (F): HA 4.305 4.305 4.338 -0.033 RESID 394 (F): C 174.274 174.274 173.326 0.948 RESID 394 (F): CA 56.506 56.506 55.831 0.675 RESID 394 (F): CB 41.095 41.095 38.652 2.443 RESID 394 (F): H 7.698 7.698 8.048 -0.350 RESID 395 (Y): N 125.520 125.520 126.471 -0.951 RESID 395 (Y): HA 4.599 4.599 4.340 0.259 RESID 395 (Y): C 175.771 175.771 174.786 0.985 RESID 395 (Y): CA 56.834 56.834 56.308 0.526 RESID 395 (Y): CB 39.240 39.240 42.225 -2.986 RESID 395 (Y): H 8.392 8.392 7.640 0.752 RESID 396 (N): N 119.959 119.959 118.569 1.390 RESID 396 (N): HA 4.844 4.844 4.907 -0.063 RESID 396 (N): C 175.695 175.695 174.002 1.693 RESID 396 (N): CA 55.267 55.267 53.615 1.652 RESID 396 (N): CB 38.726 38.726 40.324 -1.598 RESID 396 (N): H 8.698 8.698 8.693 0.005 RESID 397 (F): N 108.003 108.003 113.686 -5.683 RESID 397 (F): HA 5.835 5.835 5.042 0.793 RESID 397 (F): C 171.769 171.769 173.185 -1.416 RESID 397 (F): CA 55.640 55.640 56.284 -0.644 RESID 397 (F): CB 41.175 41.175 41.495 -0.320 RESID 397 (F): H 6.945 6.945 6.960 -0.015 RESID 398 (V): N 116.859 116.859 122.542 -5.683 RESID 398 (V): HA 4.632 4.632 4.023 0.609 RESID 398 (V): C 173.392 173.392 175.117 -1.725 RESID 398 (V): CA 58.524 58.524 59.927 -1.403 RESID 398 (V): CB 34.191 34.191 32.521 1.670 RESID 398 (V): H 8.248 8.248 8.474 -0.226 RESID 399 (I): N 126.593 126.593 130.365 -3.772 RESID 399 (I): HA 4.669 4.669 4.044 0.625 RESID 399 (I): C 174.745 174.745 175.725 -0.980 RESID 399 (I): CA 60.413 60.413 61.597 -1.184 RESID 399 (I): CB 39.068 39.068 37.026 2.042 RESID 399 (I): H 8.813 8.813 8.667 0.146 RESID 400 (L): N 131.458 131.458 129.959 1.499 RESID 400 (L): HA 5.461 5.461 4.679 0.782 RESID 400 (L): C 175.546 175.546 175.719 -0.173 RESID 400 (L): CA 54.141 54.141 54.517 -0.376 RESID 400 (L): CB 42.434 42.434 41.153 1.281 RESID 400 (L): H 9.646 9.646 8.693 0.953 RESID 401 (H): N 115.280 115.280 119.564 -4.284 RESID 401 (H): HA 5.315 5.315 4.250 1.065 RESID 401 (H): C 173.824 173.824 173.515 0.309 RESID 401 (H): CA 53.036 53.036 53.372 -0.336 RESID 401 (H): CB 34.520 34.520 32.024 2.496 RESID 401 (H): H 7.941 7.941 8.305 -0.364 RESID 402 (A): N 124.127 124.127 120.992 3.135 RESID 402 (A): HA 4.716 4.716 4.690 0.026 RESID 402 (A): C 181.612 181.612 177.578 4.034 RESID 402 (A): CA 51.171 51.171 51.755 -0.584 RESID 402 (A): CB 19.500 19.500 20.590 -1.090 RESID 402 (A): H 9.537 9.537 8.958 0.579 RESID 403 (R): N 131.985 131.985 118.862 13.123 RESID 403 (R): HA 4.060 4.060 4.240 -0.180 RESID 403 (R): C 178.742 178.742 176.692 2.050 RESID 403 (R): CA 60.863 60.863 58.330 2.533 RESID 403 (R): CB 29.463 29.463 30.349 -0.885 RESID 403 (R): H 10.351 10.351 8.978 1.373 RESID 404 (A): N 119.191 119.191 119.178 0.013 RESID 404 (A): HA 4.234 4.234 4.511 -0.277 RESID 404 (A): C 177.719 177.719 176.817 0.902 RESID 404 (A): CA 54.034 54.034 52.462 1.572 RESID 404 (A): CB 18.781 18.781 18.347 0.434 RESID 404 (A): H 8.993 8.993 8.203 0.790 RESID 405 (D): N 113.590 113.590 119.185 -5.595 RESID 405 (D): HA 4.993 4.993 4.853 0.140 RESID 405 (D): C 176.722 176.722 175.688 1.034 RESID 405 (D): CA 53.385 53.385 54.047 -0.662 RESID 405 (D): CB 42.861 42.861 41.468 1.393 RESID 405 (D): H 7.682 7.682 8.357 -0.675 RESID 406 (E): N 122.708 122.708 121.609 1.099 RESID 406 (E): HA 3.070 3.070 3.763 -0.693 RESID 406 (E): C 176.516 176.516 177.640 -1.124 RESID 406 (E): CA 60.631 60.631 59.792 0.839 RESID 406 (E): CB 29.773 29.773 29.996 -0.223 RESID 406 (E): H 7.718 7.718 8.407 -0.689 RESID 407 (H): N 114.383 114.383 118.501 -4.118 RESID 407 (H): HA 4.240 4.240 4.204 0.036 RESID 407 (H): C 177.423 177.423 177.253 0.170 RESID 407 (H): CA 59.169 59.169 58.589 0.580 RESID 407 (H): CB 27.784 27.784 28.116 -0.332 RESID 407 (H): H 8.968 8.968 8.839 0.129 RESID 408 (I): N 120.740 120.740 120.096 0.644 RESID 408 (I): HA 3.497 3.497 3.316 0.181 RESID 408 (I): C 176.712 176.712 177.760 -1.048 RESID 408 (I): CA 64.645 64.645 63.813 0.832 RESID 408 (I): CB 38.068 38.068 36.761 1.307 RESID 408 (I): H 6.892 6.892 7.548 -0.656 RESID 409 (A): N 120.791 120.791 121.398 -0.607 RESID 409 (A): HA 3.476 3.476 3.795 -0.319 RESID 409 (A): C 178.342 178.342 179.436 -1.094 RESID 409 (A): CA 55.587 55.587 54.724 0.863 RESID 409 (A): CB 17.885 17.885 17.925 -0.040 RESID 409 (A): H 7.699 7.699 7.498 0.201 RESID 410 (L): N 115.828 115.828 117.524 -1.696 RESID 410 (L): HA 3.834 3.834 3.911 -0.077 RESID 410 (L): C 178.629 178.629 179.004 -0.375 RESID 410 (L): CA 57.982 57.982 57.658 0.324 RESID 410 (L): CB 41.298 41.298 41.174 0.124 RESID 410 (L): H 7.881 7.881 8.340 -0.459 RESID 411 (R): N 121.230 121.230 118.270 2.960 RESID 411 (R): HA 3.942 3.942 4.124 -0.182 RESID 411 (R): C 179.847 179.847 178.434 1.413 RESID 411 (R): CA 59.838 59.838 58.607 1.231 RESID 411 (R): CB 28.825 28.825 30.176 -1.351 RESID 411 (R): H 7.399 7.399 7.833 -0.434 RESID 412 (V): N 120.426 120.426 121.130 -0.704 RESID 412 (V): HA 3.306 3.306 3.910 -0.604 RESID 412 (V): C 176.961 176.961 177.490 -0.529 RESID 412 (V): CA 67.037 67.037 64.126 2.910 RESID 412 (V): CB 31.334 31.334 31.758 -0.424 RESID 412 (V): H 8.680 8.680 7.954 0.726 RESID 413 (R): N 120.592 120.592 119.849 0.743 RESID 413 (R): HA 3.837 3.837 4.006 -0.169 RESID 413 (R): C 177.859 177.859 178.826 -0.967 RESID 413 (R): CA 60.723 60.723 60.188 0.535 RESID 413 (R): CB 29.767 29.767 29.499 0.268 RESID 413 (R): H 8.419 8.419 8.492 -0.073 RESID 414 (E): N 116.197 116.197 117.390 -1.193 RESID 414 (E): HA 4.001 4.001 4.255 -0.254 RESID 414 (E): C 178.769 178.769 179.002 -0.233 RESID 414 (E): CA 59.263 59.263 58.784 0.479 RESID 414 (E): CB 29.323 29.323 29.293 0.030 RESID 414 (E): H 7.851 7.851 7.626 0.225 RESID 415 (K): N 122.677 122.677 119.778 2.899 RESID 415 (K): HA 4.190 4.190 4.042 0.148 RESID 415 (K): C 178.257 178.257 179.676 -1.419 RESID 415 (K): CA 59.027 59.027 58.575 0.452 RESID 415 (K): CB 32.981 32.981 32.045 0.936 RESID 415 (K): H 8.252 8.252 7.430 0.822 RESID 416 (L): N 118.059 118.059 119.167 -1.108 RESID 416 (L): HA 3.821 3.821 3.907 -0.086 RESID 416 (L): C 179.178 179.178 178.509 0.669 RESID 416 (L): CA 58.437 58.437 58.517 -0.080 RESID 416 (L): CB 41.014 41.014 41.135 -0.121 RESID 416 (L): H 8.532 8.532 8.669 -0.137 RESID 417 (E): N 118.026 118.026 117.955 0.071 RESID 417 (E): HA 4.326 4.326 4.226 0.100 RESID 417 (E): C 181.541 181.541 178.538 3.003 RESID 417 (E): CA 59.090 59.090 59.030 0.060 RESID 417 (E): CB 28.687 28.687 29.136 -0.449 RESID 417 (E): H 8.027 8.027 8.132 -0.105 RESID 418 (A): N 124.542 124.542 121.189 3.353 RESID 418 (A): HA 4.220 4.220 4.131 0.089 RESID 418 (A): C 179.875 179.875 179.434 0.441 RESID 418 (A): CA 54.715 54.715 54.469 0.246 RESID 418 (A): CB 17.771 17.771 18.567 -0.796 RESID 418 (A): H 8.332 8.332 7.886 0.446 RESID 419 (L): N 118.734 118.734 117.024 1.710 RESID 419 (L): HA 4.334 4.334 4.018 0.316 RESID 419 (L): C 176.606 176.606 178.044 -1.438 RESID 419 (L): CA 55.011 55.011 56.758 -1.747 RESID 419 (L): CB 41.788 41.788 42.315 -0.527 RESID 419 (L): H 7.810 7.810 7.864 -0.054 RESID 420 (G): N 105.310 105.310 103.348 1.962 RESID 420 (G): C 173.651 173.651 173.835 -0.184 RESID 420 (G): CA 45.299 45.299 45.292 0.007 RESID 420 (G): H 7.686 7.686 7.986 -0.300 RESID 421 (V): N 123.290 123.290 124.177 -0.887 RESID 421 (V): HA 4.430 4.430 4.077 0.353 RESID 421 (V): CA 59.185 59.185 61.570 -2.385 RESID 421 (V): CB 30.438 30.438 32.283 -1.845 RESID 421 (V): H 8.047 8.047 8.215 -0.168 RESID 422 (P): HA 4.546 4.546 4.589 -0.043 RESID 422 (P): C 176.327 176.327 175.976 0.351 RESID 422 (P): CA 62.616 62.616 62.445 0.171 RESID 422 (P): CB 33.257 33.257 32.730 0.527 RESID 423 (D): N 112.147 112.147 114.463 -2.316 RESID 423 (D): HA 4.371 4.371 4.511 -0.140 RESID 423 (D): C 175.129 175.129 177.288 -2.159 RESID 423 (D): CA 55.186 55.186 55.390 -0.204 RESID 423 (D): CB 38.969 38.969 40.731 -1.762 RESID 423 (D): H 8.587 8.587 8.299 0.288 RESID 424 (G): N 106.024 106.024 108.796 -2.772 RESID 424 (G): C 173.482 173.482 172.570 0.912 RESID 424 (G): CA 42.862 42.862 45.009 -2.147 RESID 424 (G): H 8.351 8.351 7.766 0.585 RESID 425 (A): N 118.974 118.974 120.590 -1.616 RESID 425 (A): HA 4.432 4.432 4.248 0.184 RESID 425 (A): C 176.170 176.170 174.506 1.664 RESID 425 (A): CA 50.699 50.699 51.574 -0.875 RESID 425 (A): CB 21.805 21.805 19.096 2.708 RESID 425 (A): H 7.132 7.132 6.742 0.390 RESID 426 (T): N 109.481 109.481 111.023 -1.542 RESID 426 (T): HA 5.010 5.010 4.643 0.367 RESID 426 (T): C 172.577 172.577 172.759 -0.182 RESID 426 (T): CA 60.184 60.184 61.599 -1.415 RESID 426 (T): CB 70.135 70.135 71.175 -1.040 RESID 426 (T): H 8.235 8.235 7.970 0.265 RESID 427 (F): N 120.512 120.512 124.163 -3.651 RESID 427 (F): HA 4.470 4.470 4.760 -0.290 RESID 427 (F): C 171.194 171.194 175.049 -3.855 RESID 427 (F): CA 58.832 58.832 55.314 3.518 RESID 427 (F): CB 42.270 42.270 41.448 0.822 RESID 427 (F): H 9.062 9.062 8.889 0.173 RESID 428 (C): N 127.207 127.207 124.442 2.765 RESID 428 (C): HA 3.662 3.662 4.351 -0.689 RESID 428 (C): C 173.340 173.340 175.107 -1.767 RESID 428 (C): CA 56.585 56.585 57.835 -1.250 RESID 428 (C): CB 27.599 27.599 27.822 -0.223 RESID 428 (C): H 7.581 7.581 8.808 -1.227 RESID 429 (E): N 127.820 127.820 127.142 0.678 RESID 429 (E): HA 4.118 4.118 4.048 0.070 RESID 429 (E): C 174.812 174.812 175.116 -0.304 RESID 429 (E): CA 56.700 56.700 57.980 -1.280 RESID 429 (E): CB 29.864 29.864 30.431 -0.567 RESID 429 (E): H 8.567 8.567 8.588 -0.021 RESID 430 (D): N 119.497 119.497 124.317 -4.820 RESID 430 (D): HA 4.537 4.537 4.218 0.319 RESID 430 (D): C 175.805 175.805 175.471 0.334 RESID 430 (D): CA 53.841 53.841 52.985 0.856 RESID 430 (D): CB 41.126 41.126 42.839 -1.713 RESID 430 (D): H 8.105 8.105 8.158 -0.053 RESID 431 (F): N 119.730 119.730 121.789 -2.059 RESID 431 (F): HA 4.534 4.534 4.591 -0.057 RESID 431 (F): C 174.990 174.990 175.497 -0.507 RESID 431 (F): CA 57.977 57.977 56.231 1.746 RESID 431 (F): CB 39.428 39.428 37.184 2.244 RESID 431 (F): H 7.766 7.766 7.983 -0.217 RESID 432 (Q): N 120.736 120.736 115.505 5.231 RESID 432 (Q): HA 4.277 4.277 3.914 0.363 RESID 432 (Q): C 175.457 175.457 174.867 0.590 RESID 432 (Q): CA 55.952 55.952 56.184 -0.231 RESID 432 (Q): CB 29.511 29.511 27.082 2.429 RESID 432 (Q): H 8.176 8.176 7.990 0.186 RESID 433 (V): N 120.168 120.168 112.795 7.373 RESID 433 (V): HA 4.023 4.023 3.838 0.185 RESID 433 (V): C 175.658 175.658 177.049 -1.391 RESID 433 (V): CA 62.211 62.211 62.876 -0.665 RESID 433 (V): CB 32.768 32.768 32.061 0.707 RESID 433 (V): H 7.872 7.872 7.413 0.459 RESID 434 (H): N 122.265 122.265 117.132 5.133 RESID 434 (H): HA 4.768 4.768 4.181 0.587 RESID 434 (H): C 174.796 174.796 176.548 -1.752 RESID 434 (H): CA 55.152 55.152 57.598 -2.446 RESID 434 (H): CB 29.481 29.481 29.448 0.033 RESID 434 (H): H 8.643 8.643 7.914 0.729 RESID 435 (G): N 110.149 110.149 105.271 4.878 RESID 435 (G): C 173.889 173.889 174.553 -0.664 RESID 435 (G): CA 45.142 45.142 45.767 -0.625 RESID 435 (G): H 8.512 8.512 8.079 0.433 RESID 436 (R): N 120.632 120.632 121.158 -0.526 RESID 436 (R): HA 4.335 4.335 4.658 -0.323 RESID 436 (R): C 177.201 177.201 175.433 1.768 RESID 436 (R): CA 56.625 56.625 54.808 1.817 RESID 436 (R): CB 30.504 30.504 29.455 1.049 RESID 436 (R): H 8.427 8.427 7.758 0.669 RESID 437 (G): N 110.952 110.952 108.767 2.185 RESID 437 (G): C 174.365 174.365 174.612 -0.247 RESID 437 (G): CA 45.410 45.410 46.268 -0.858 RESID 437 (G): H 8.701 8.701 8.490 0.211 RESID 438 (E): N 120.045 120.045 120.486 -0.441 RESID 438 (E): HA 4.304 4.304 4.294 0.010 RESID 438 (E): C 176.796 176.796 176.516 0.280 RESID 438 (E): CA 57.056 57.056 57.226 -0.170 RESID 438 (E): CB 30.216 30.216 29.494 0.722 RESID 438 (E): H 8.247 8.247 8.678 -0.431 RESID 439 (L): N 120.676 120.676 114.415 6.261 RESID 439 (L): HA 4.421 4.421 4.753 -0.332 RESID 439 (L): C 177.683 177.683 176.646 1.037 RESID 439 (L): CA 54.883 54.883 53.561 1.322 RESID 439 (L): CB 42.792 42.792 43.392 -0.600 RESID 439 (L): H 8.301 8.301 7.132 1.169 RESID 440 (S): N 116.137 116.137 114.233 1.904 RESID 440 (S): HA 4.330 4.330 4.619 -0.289 RESID 440 (S): C 174.741 174.741 173.944 0.797 RESID 440 (S): CA 60.261 60.261 60.224 0.037 RESID 440 (S): CB 64.570 64.570 64.203 0.367 RESID 440 (S): H 9.072 9.072 8.394 0.678 RESID 441 (C): HA 3.796 3.796 4.659 -0.863 RESID 441 (C): CA 55.121 55.121 57.598 -2.477 RESID 442 (L): HA 3.204 3.204 4.413 -1.209 RESID 442 (L): C 177.954 177.954 177.467 0.487 RESID 442 (L): CA 57.904 57.904 58.566 -0.662 RESID 442 (L): CB 41.028 41.028 42.592 -1.563 RESID 443 (Q): N 118.090 118.090 115.651 2.439 RESID 443 (Q): HA 3.545 3.545 4.019 -0.474 RESID 443 (Q): C 177.125 177.125 177.670 -0.545 RESID 443 (Q): CA 59.295 59.295 57.859 1.436 RESID 443 (Q): CB 28.633 28.633 27.899 0.734 RESID 443 (Q): H 8.701 8.701 8.494 0.207 RESID 444 (D): N 117.663 117.663 119.723 -2.060 RESID 444 (D): HA 4.385 4.385 4.497 -0.112 RESID 444 (D): C 178.250 178.250 176.126 2.124 RESID 444 (D): CA 57.248 57.248 55.680 1.568 RESID 444 (D): CB 41.193 41.193 41.012 0.181 RESID 444 (D): H 7.381 7.381 8.190 -0.809 RESID 445 (A): N 120.878 120.878 121.742 -0.864 RESID 445 (A): HA 3.790 3.790 4.607 -0.817 RESID 445 (A): C 178.530 178.530 179.145 -0.615 RESID 445 (A): CA 55.093 55.093 53.227 1.865 RESID 445 (A): CB 17.210 17.210 19.621 -2.411 RESID 445 (A): H 7.408 7.408 7.849 -0.441 RESID 446 (I): N 117.251 117.251 119.249 -1.998 RESID 446 (I): HA 3.580 3.580 3.818 -0.238 RESID 446 (I): C 178.093 178.093 177.071 1.022 RESID 446 (I): CA 63.818 63.818 63.821 -0.003 RESID 446 (I): CB 37.530 37.530 38.175 -0.645 RESID 446 (I): H 7.985 7.985 7.713 0.272 RESID 447 (D): N 118.338 118.338 119.158 -0.820 RESID 447 (D): HA 4.395 4.395 4.485 -0.090 RESID 447 (D): C 177.383 177.383 176.239 1.144 RESID 447 (D): CA 56.603 56.603 56.191 0.412 RESID 447 (D): CB 40.505 40.505 41.123 -0.618 RESID 447 (D): H 8.539 8.539 7.865 0.674 RESID 448 (H): N 112.392 112.392 114.071 -1.679 RESID 448 (H): HA 4.630 4.630 4.969 -0.339 RESID 448 (H): C 171.362 171.362 173.621 -2.259 RESID 448 (H): CA 55.707 55.707 53.309 2.398 RESID 448 (H): CB 28.505 28.505 28.720 -0.215 RESID 448 (H): H 7.422 7.422 7.380 0.042 RESID 449 (S): N 111.448 111.448 114.571 -3.123 RESID 449 (S): HA 5.221 5.221 5.035 0.186 RESID 449 (S): C 174.161 174.161 174.463 -0.302 RESID 449 (S): CA 56.680 56.680 57.168 -0.488 RESID 449 (S): CB 66.508 66.508 64.993 1.515 RESID 449 (S): H 6.954 6.954 7.603 -0.649 RESID 450 (A): N 123.672 123.672 131.125 -7.453 RESID 450 (A): HA 4.237 4.237 3.934 0.303 RESID 450 (A): C 176.909 176.909 176.901 0.008 RESID 450 (A): CA 54.355 54.355 54.617 -0.262 RESID 450 (A): CB 19.101 19.101 19.509 -0.408 RESID 450 (A): H 7.874 7.874 8.658 -0.784 RESID 451 (F): N 112.470 112.470 114.870 -2.400 RESID 451 (F): HA 5.155 5.155 4.777 0.378 RESID 451 (F): C 174.385 174.385 175.162 -0.777 RESID 451 (F): CA 57.285 57.285 56.559 0.726 RESID 451 (F): CB 43.405 43.405 41.010 2.395 RESID 451 (F): H 7.393 7.393 8.437 -1.044 RESID 452 (I): N 122.539 122.539 122.882 -0.343 RESID 452 (I): HA 4.682 4.682 4.240 0.442 RESID 452 (I): C 174.010 174.010 175.353 -1.343 RESID 452 (I): CA 59.149 59.149 60.941 -1.792 RESID 452 (I): CB 39.219 39.219 37.755 1.464 RESID 452 (I): H 9.134 9.134 9.018 0.116 RESID 453 (I): N 127.025 127.025 127.623 -0.598 RESID 453 (I): HA 5.154 5.154 4.757 0.397 RESID 453 (I): C 174.996 174.996 175.650 -0.654 RESID 453 (I): CA 59.263 59.263 60.484 -1.221 RESID 453 (I): CB 39.141 39.141 40.271 -1.130 RESID 453 (I): H 9.503 9.503 7.878 1.625 RESID 454 (L): N 126.225 126.225 127.220 -0.995 RESID 454 (L): HA 4.603 4.603 4.685 -0.082 RESID 454 (L): C 174.221 174.221 175.851 -1.630 RESID 454 (L): CA 53.036 53.036 53.461 -0.425 RESID 454 (L): CB 42.323 42.323 42.873 -0.550 RESID 454 (L): H 8.369 8.369 8.988 -0.619 RESID 455 (L): N 125.659 125.659 126.932 -1.273 RESID 455 (L): HA 4.484 4.484 4.309 0.175 RESID 455 (L): C 173.203 173.203 175.459 -2.256 RESID 455 (L): CA 54.758 54.758 54.139 0.619 RESID 455 (L): CB 41.497 41.497 41.462 0.035 RESID 455 (L): H 7.591 7.591 8.604 -1.013 RESID 456 (L): N 126.964 126.964 127.820 -0.856 RESID 456 (L): HA 4.137 4.137 4.584 -0.447 RESID 456 (L): C 174.980 174.980 176.136 -1.156 RESID 456 (L): CA 56.301 56.301 55.113 1.188 RESID 456 (L): CB 41.287 41.287 39.623 1.664 RESID 456 (L): H 8.626 8.626 8.996 -0.370 RESID 457 (T): N 112.944 112.944 112.072 0.872 RESID 457 (T): HA 4.732 4.732 4.788 -0.056 RESID 457 (T): C 176.340 176.340 175.347 0.993 RESID 457 (T): CA 59.673 59.673 59.695 -0.022 RESID 457 (T): CB 72.992 72.992 71.936 1.056 RESID 457 (T): H 7.172 7.172 8.113 -0.941 RESID 458 (S): N 114.953 114.953 118.443 -3.490 RESID 458 (S): HA 4.427 4.427 4.285 0.142 RESID 458 (S): C 174.864 174.864 175.353 -0.489 RESID 458 (S): CA 60.852 60.852 60.239 0.613 RESID 458 (S): CB 63.075 63.075 62.958 0.117 RESID 458 (S): H 9.180 9.180 9.130 0.050 RESID 459 (N): N 116.690 116.690 118.140 -1.450 RESID 459 (N): HA 4.802 4.802 4.825 -0.023 RESID 459 (N): C 173.978 173.978 174.664 -0.686 RESID 459 (N): CA 53.906 53.906 53.916 -0.010 RESID 459 (N): CB 39.680 39.680 39.663 0.017 RESID 459 (N): H 8.755 8.755 8.091 0.664 RESID 460 (F): N 122.883 122.883 118.779 4.104 RESID 460 (F): HA 4.590 4.590 4.749 -0.159 RESID 460 (F): C 173.986 173.986 173.927 0.059 RESID 460 (F): CA 57.737 57.737 56.568 1.169 RESID 460 (F): CB 42.103 42.103 42.278 -0.174 RESID 460 (F): H 7.585 7.585 7.959 -0.374 RESID 461 (D): HA 4.668 4.668 4.695 -0.027 RESID 461 (D): C 175.420 175.420 175.170 0.250 RESID 461 (D): CA 52.128 52.128 52.664 -0.536 RESID 461 (D): CB 39.880 39.880 42.799 -2.919 RESID 462 (C): N 126.268 126.268 124.034 2.234 RESID 462 (C): HA 3.866 3.866 4.681 -0.815 RESID 462 (C): C 175.322 175.322 176.225 -0.903 RESID 462 (C): CA 62.349 62.349 58.927 3.422 RESID 462 (C): CB 27.376 27.376 29.061 -1.685 RESID 462 (C): H 8.550 8.550 8.821 -0.271 RESID 463 (R): N 119.481 119.481 120.352 -0.871 RESID 463 (R): HA 3.810 3.810 4.060 -0.250 RESID 463 (R): C 178.671 178.671 177.842 0.829 RESID 463 (R): CA 60.125 60.125 59.217 0.908 RESID 463 (R): CB 29.937 29.937 29.306 0.631 RESID 463 (R): H 8.365 8.365 8.411 -0.046 RESID 464 (L): N 120.291 120.291 118.778 1.513 RESID 464 (L): HA 4.116 4.116 4.508 -0.393 RESID 464 (L): C 179.247 179.247 178.206 1.041 RESID 464 (L): CA 57.489 57.489 57.171 0.318 RESID 464 (L): CB 41.993 41.993 41.955 0.038 RESID 464 (L): H 7.805 7.805 7.746 0.059 RESID 465 (S): N 113.466 113.466 116.252 -2.786 RESID 465 (S): HA 4.251 4.251 4.081 0.170 RESID 465 (S): C 176.518 176.518 176.767 -0.249 RESID 465 (S): CA 62.493 62.493 61.718 0.775 RESID 465 (S): CB 63.303 63.303 63.206 0.097 RESID 465 (S): H 7.802 7.802 7.664 0.138 RESID 466 (L): N 119.694 119.694 121.806 -2.112 RESID 466 (L): HA 4.001 4.001 4.088 -0.087 RESID 466 (L): C 178.781 178.781 178.747 0.034 RESID 466 (L): CA 58.052 58.052 57.650 0.402 RESID 466 (L): CB 41.918 41.918 40.957 0.961 RESID 466 (L): H 8.595 8.595 8.478 0.117 RESID 467 (H): N 117.017 117.017 117.696 -0.679 RESID 467 (H): HA 4.422 4.422 4.446 -0.024 RESID 467 (H): C 177.523 177.523 177.759 -0.236 RESID 467 (H): CA 59.525 59.525 58.980 0.545 RESID 467 (H): CB 28.590 28.590 29.929 -1.339 RESID 467 (H): H 7.743 7.743 8.259 -0.516 RESID 468 (Q): N 118.167 118.167 118.975 -0.808 RESID 468 (Q): HA 3.981 3.981 3.900 0.081 RESID 468 (Q): C 179.384 179.384 178.382 1.002 RESID 468 (Q): CA 59.157 59.157 58.452 0.705 RESID 468 (Q): CB 28.533 28.533 29.091 -0.558 RESID 468 (Q): H 8.420 8.420 8.237 0.183 RESID 469 (V): N 120.824 120.824 121.128 -0.304 RESID 469 (V): HA 3.463 3.463 3.562 -0.099 RESID 469 (V): C 177.180 177.180 177.358 -0.178 RESID 469 (V): CA 66.848 66.848 66.149 0.699 RESID 469 (V): CB 31.971 31.971 31.556 0.415 RESID 469 (V): H 8.845 8.845 8.425 0.420 RESID 470 (N): N 117.970 117.970 116.342 1.628 RESID 470 (N): HA 4.413 4.413 4.344 0.069 RESID 470 (N): C 178.126 178.126 177.841 0.285 RESID 470 (N): CA 56.565 56.565 56.484 0.081 RESID 470 (N): CB 38.097 38.097 38.320 -0.223 RESID 470 (N): H 8.542 8.542 7.965 0.577 RESID 471 (Q): N 118.154 118.154 118.590 -0.436 RESID 471 (Q): HA 3.966 3.966 4.135 -0.169 RESID 471 (Q): C 178.467 178.467 177.971 0.496 RESID 471 (Q): CA 58.794 58.794 58.152 0.642 RESID 471 (Q): CB 28.663 28.663 28.471 0.192 RESID 471 (Q): H 8.019 8.019 7.963 0.056 RESID 472 (A): N 121.731 121.731 120.898 0.833 RESID 472 (A): HA 4.361 4.361 4.102 0.259 RESID 472 (A): C 180.088 180.088 178.733 1.355 RESID 472 (A): CA 54.335 54.335 54.529 -0.194 RESID 472 (A): CB 18.402 18.402 18.186 0.217 RESID 472 (A): H 7.899 7.899 8.208 -0.309 RESID 473 (M): N 116.582 116.582 115.906 0.676 RESID 473 (M): HA 4.202 4.202 4.278 -0.076 RESID 473 (M): C 177.580 177.580 177.952 -0.372 RESID 473 (M): CA 58.135 58.135 58.729 -0.594 RESID 473 (M): CB 33.074 33.074 33.492 -0.418 RESID 473 (M): H 8.282 8.282 7.529 0.753 RESID 474 (M): N 116.477 116.477 116.311 0.166 RESID 474 (M): HA 4.367 4.367 4.326 0.041 RESID 474 (M): C 177.172 177.172 177.342 -0.170 RESID 474 (M): CA 56.718 56.718 57.397 -0.679 RESID 474 (M): CB 32.286 32.286 32.003 0.283 RESID 474 (M): H 7.767 7.767 7.774 -0.007 RESID 475 (S): N 113.601 113.601 113.891 -0.290 RESID 475 (S): HA 4.364 4.364 4.514 -0.150 RESID 475 (S): C 174.095 174.095 174.558 -0.463 RESID 475 (S): CA 59.427 59.427 58.321 1.107 RESID 475 (S): CB 63.546 63.546 63.681 -0.135 RESID 475 (S): H 7.724 7.724 7.932 -0.208 RESID 476 (N): N 119.377 119.377 120.108 -0.731 RESID 476 (N): HA 4.771 4.771 4.867 -0.096 RESID 476 (N): C 175.523 175.523 174.847 0.676 RESID 476 (N): CA 52.976 52.976 52.312 0.664 RESID 476 (N): CB 38.831 38.831 38.486 0.345 RESID 476 (N): H 7.751 7.751 7.607 0.144 RESID 477 (L): N 122.218 122.218 119.454 2.764 RESID 477 (L): HA 4.229 4.229 4.526 -0.297 RESID 477 (L): C 178.368 178.368 178.372 -0.004 RESID 477 (L): CA 56.784 56.784 55.885 0.899 RESID 477 (L): CB 41.917 41.917 42.352 -0.435 RESID 477 (L): H 8.473 8.473 7.651 0.822 RESID 478 (T): N 110.640 110.640 113.164 -2.524 RESID 478 (T): HA 4.305 4.305 4.175 0.130 RESID 478 (T): C 174.848 174.848 175.127 -0.279 RESID 478 (T): CA 62.686 62.686 63.444 -0.758 RESID 478 (T): CB 69.360 69.360 68.484 0.876 RESID 478 (T): H 8.094 8.094 7.968 0.126 RESID 479 (R): N 121.396 121.396 121.151 0.245 RESID 479 (R): HA 4.350 4.350 4.490 -0.140 RESID 479 (R): C 175.894 175.894 177.145 -1.251 RESID 479 (R): CA 56.119 56.119 56.584 -0.465 RESID 479 (R): CB 30.491 30.491 30.991 -0.500 RESID 479 (R): H 7.856 7.856 7.635 0.221 RESID 480 (Q): N 120.474 120.474 117.976 2.498 RESID 480 (Q): HA 4.344 4.344 4.387 -0.043 RESID 480 (Q): C 176.391 176.391 177.028 -0.637 RESID 480 (Q): CA 56.185 56.185 55.857 0.328 RESID 480 (Q): CB 29.389 29.389 31.459 -2.070 RESID 480 (Q): H 8.300 8.300 7.925 0.375 RESID 481 (G): N 109.316 109.316 112.561 -3.245 RESID 481 (G): C 173.483 173.483 174.085 -0.602 RESID 481 (G): CA 45.150 45.150 46.141 -0.991 RESID 481 (G): H 8.432 8.432 7.974 0.458 RESID 482 (S): N 116.049 116.049 115.534 0.515 RESID 482 (S): HA 4.809 4.809 4.777 0.032 RESID 482 (S): CA 56.710 56.710 55.319 1.391 RESID 482 (S): CB 63.840 63.840 64.180 -0.340 RESID 482 (S): H 8.136 8.136 8.037 0.099 RESID 483 (P): HA 4.457 4.457 4.476 -0.019 RESID 483 (P): C 176.685 176.685 176.298 0.387 RESID 483 (P): CA 64.404 64.404 63.443 0.961 RESID 483 (P): CB 31.819 31.819 32.058 -0.239 RESID 484 (D): N 116.015 116.015 119.029 -3.014 RESID 484 (D): HA 4.684 4.684 4.740 -0.056 RESID 484 (D): C 176.477 176.477 175.599 0.878 RESID 484 (D): CA 54.486 54.486 53.395 1.091 RESID 484 (D): CB 40.090 40.090 40.492 -0.402 RESID 484 (D): H 8.215 8.215 8.456 -0.241 RESID 485 (C): N 114.917 114.917 115.245 -0.328 RESID 485 (C): HA 4.764 4.764 4.883 -0.119 RESID 485 (C): C 172.623 172.623 173.063 -0.440 RESID 485 (C): CA 58.736 58.736 56.135 2.601 RESID 485 (C): CB 28.711 28.711 27.593 1.118 RESID 485 (C): H 7.875 7.875 7.641 0.234 RESID 486 (V): N 122.703 122.703 122.243 0.460 RESID 486 (V): HA 4.885 4.885 5.283 -0.398 RESID 486 (V): C 174.671 174.671 174.524 0.147 RESID 486 (V): CA 62.191 62.191 61.169 1.022 RESID 486 (V): CB 31.878 31.878 35.300 -3.422 RESID 486 (V): H 7.775 7.775 7.706 0.069 RESID 487 (I): N 127.073 127.073 123.479 3.594 RESID 487 (I): HA 5.020 5.020 4.741 0.279 RESID 487 (I): CA 56.763 56.763 57.085 -0.322 RESID 487 (I): CB 40.430 40.430 39.000 1.430 RESID 487 (I): H 9.441 9.441 9.171 0.270 RESID 488 (P): HA 4.798 4.798 5.003 -0.205 RESID 488 (P): C 174.156 174.156 176.530 -2.374 RESID 488 (P): CA 62.663 62.663 62.032 0.631 RESID 488 (P): CB 32.733 32.733 30.369 2.365 RESID 489 (F): N 128.443 128.443 126.276 2.167 RESID 489 (F): HA 5.295 5.295 4.756 0.539 RESID 489 (F): C 173.121 173.121 174.509 -1.388 RESID 489 (F): CA 55.966 55.966 58.105 -2.139 RESID 489 (F): CB 44.840 44.840 42.346 2.494 RESID 489 (F): H 9.412 9.412 8.780 0.632 RESID 490 (L): N 131.955 131.955 122.330 9.625 RESID 490 (L): HA 5.329 5.329 5.131 0.198 RESID 490 (L): C 172.959 172.959 173.959 -1.000 RESID 490 (L): CA 50.978 50.978 51.960 -0.982 RESID 490 (L): CB 43.677 43.677 45.588 -1.911 RESID 490 (L): H 8.632 8.632 7.772 0.860 RESID 491 (P): HA 5.309 5.309 4.602 0.707 RESID 491 (P): C 177.377 177.377 175.800 1.577 RESID 491 (P): CA 61.775 61.775 62.153 -0.377 RESID 491 (P): CB 32.699 32.699 33.271 -0.572 RESID 492 (L): N 118.486 118.486 117.378 1.108 RESID 492 (L): HA 2.917 2.917 4.243 -1.326 RESID 492 (L): C 178.113 178.113 178.606 -0.493 RESID 492 (L): CA 57.082 57.082 56.320 0.762 RESID 492 (L): CB 42.076 42.076 41.778 0.298 RESID 492 (L): H 7.964 7.964 8.263 -0.299 RESID 493 (E): N 115.754 115.754 118.494 -2.740 RESID 493 (E): HA 3.953 3.953 4.180 -0.227 RESID 493 (E): C 177.226 177.226 176.116 1.110 RESID 493 (E): CA 59.863 59.863 58.348 1.515 RESID 493 (E): CB 29.576 29.576 29.875 -0.299 RESID 493 (E): H 10.158 10.158 8.504 1.654 RESID 494 (S): N 114.896 114.896 112.165 2.731 RESID 494 (S): HA 4.887 4.887 4.949 -0.062 RESID 494 (S): C 172.574 172.574 173.096 -0.522 RESID 494 (S): CA 56.566 56.566 57.715 -1.149 RESID 494 (S): CB 65.456 65.456 66.477 -1.021 RESID 494 (S): H 8.004 8.004 7.562 0.442 RESID 495 (S): N 116.610 116.610 114.476 2.134 RESID 495 (S): HA 4.900 4.900 4.971 -0.071 RESID 495 (S): CA 55.233 55.233 55.608 -0.375 RESID 495 (S): CB 64.160 64.160 64.698 -0.538 RESID 495 (S): H 8.408 8.408 7.905 0.503 RESID 496 (P): HA 4.085 4.085 4.495 -0.410 RESID 496 (P): C 177.827 177.827 178.102 -0.275 RESID 496 (P): CA 65.064 65.064 65.012 0.052 RESID 496 (P): CB 31.532 31.532 31.929 -0.397 RESID 497 (A): N 118.439 118.439 121.082 -2.643 RESID 497 (A): HA 4.222 4.222 4.151 0.071 RESID 497 (A): C 178.406 178.406 178.381 0.025 RESID 497 (A): CA 53.478 53.478 54.253 -0.775 RESID 497 (A): CB 18.556 18.556 18.251 0.305 RESID 497 (A): H 7.847 7.847 8.079 -0.232 RESID 498 (Q): N 115.038 115.038 115.435 -0.397 RESID 498 (Q): HA 4.253 4.253 4.197 0.056 RESID 498 (Q): C 176.017 176.017 176.182 -0.165 RESID 498 (Q): CA 56.201 56.201 56.580 -0.379 RESID 498 (Q): CB 29.422 29.422 28.665 0.757 RESID 498 (Q): H 7.731 7.731 7.807 -0.076 RESID 499 (L): N 118.979 118.979 120.041 -1.062 RESID 499 (L): HA 4.456 4.456 4.517 -0.061 RESID 499 (L): C 176.893 176.893 176.643 0.250 RESID 499 (L): CA 53.915 53.915 53.688 0.227 RESID 499 (L): CB 41.798 41.798 43.025 -1.227 RESID 499 (L): H 7.309 7.309 7.572 -0.263 RESID 500 (S): N 117.969 117.969 115.566 2.403 RESID 500 (S): HA 4.476 4.476 4.420 0.056 RESID 500 (S): C 176.276 176.276 175.842 0.434 RESID 500 (S): CA 58.151 58.151 58.528 -0.377 RESID 500 (S): CB 64.215 64.215 63.866 0.349 RESID 500 (S): H 8.594 8.594 8.444 0.150 RESID 501 (S): N 119.474 119.474 116.939 2.535 RESID 501 (S): HA 4.262 4.262 4.303 -0.041 RESID 501 (S): C 176.280 176.280 175.144 1.136 RESID 501 (S): CA 61.372 61.372 60.646 0.726 RESID 501 (S): CB 62.704 62.704 63.057 -0.353 RESID 501 (S): H 9.124 9.124 8.925 0.199 RESID 502 (D): N 120.361 120.361 120.406 -0.045 RESID 502 (D): HA 4.545 4.545 4.608 -0.063 RESID 502 (D): C 177.585 177.585 178.192 -0.607 RESID 502 (D): CA 56.055 56.055 56.757 -0.702 RESID 502 (D): CB 40.505 40.505 40.623 -0.118 RESID 502 (D): H 8.519 8.519 8.362 0.157 RESID 503 (T): N 116.891 116.891 117.565 -0.674 RESID 503 (T): HA 3.865 3.865 3.857 0.008 RESID 503 (T): C 175.374 175.374 176.017 -0.643 RESID 503 (T): CA 66.725 66.725 66.245 0.480 RESID 503 (T): CB 68.424 68.424 68.146 0.278 RESID 503 (T): H 7.943 7.943 7.664 0.279 RESID 504 (A): N 122.073 122.073 121.957 0.116 RESID 504 (A): HA 3.913 3.913 3.961 -0.048 RESID 504 (A): C 180.589 180.589 178.749 1.840 RESID 504 (A): CA 55.519 55.519 54.888 0.631 RESID 504 (A): CB 17.798 17.798 17.979 -0.181 RESID 504 (A): H 8.339 8.339 8.280 0.059 RESID 505 (S): N 112.529 112.529 113.710 -1.181 RESID 505 (S): HA 4.264 4.264 4.311 -0.047 RESID 505 (S): C 177.262 177.262 177.493 -0.231 RESID 505 (S): CA 61.102 61.102 60.724 0.378 RESID 505 (S): CB 62.834 62.834 63.253 -0.419 RESID 505 (S): H 8.028 8.028 7.971 0.057 RESID 506 (L): N 122.315 122.315 122.611 -0.296 RESID 506 (L): HA 4.179 4.179 4.181 -0.002 RESID 506 (L): C 178.247 178.247 177.916 0.331 RESID 506 (L): CA 57.170 57.170 57.663 -0.493 RESID 506 (L): CB 42.410 42.410 42.371 0.039 RESID 506 (L): H 7.914 7.914 8.104 -0.190 RESID 507 (L): N 113.786 113.786 110.805 2.981 RESID 507 (L): HA 4.388 4.388 4.742 -0.354 RESID 507 (L): C 176.983 176.983 176.830 0.153 RESID 507 (L): CA 53.773 53.773 53.379 0.394 RESID 507 (L): CB 41.377 41.377 41.618 -0.241 RESID 507 (L): H 7.535 7.535 8.019 -0.484 RESID 508 (S): N 114.943 114.943 118.338 -3.395 RESID 508 (S): HA 4.172 4.172 4.317 -0.145 RESID 508 (S): C 175.612 175.612 174.327 1.285 RESID 508 (S): CA 60.682 60.682 60.193 0.489 RESID 508 (S): CB 63.232 63.232 61.871 1.361 RESID 508 (S): H 7.294 7.294 7.739 -0.445 RESID 509 (G): N 112.678 112.678 108.682 3.996 RESID 509 (G): C 173.877 173.877 173.881 -0.004 RESID 509 (G): CA 45.151 45.151 45.335 -0.184 RESID 509 (G): H 8.852 8.852 8.477 0.375 RESID 510 (L): N 119.823 119.823 120.968 -1.145 RESID 510 (L): HA 4.765 4.765 4.326 0.439 RESID 510 (L): C 177.267 177.267 176.401 0.866 RESID 510 (L): CA 53.729 53.729 54.963 -1.234 RESID 510 (L): CB 42.739 42.739 42.962 -0.224 RESID 510 (L): H 7.665 7.665 7.657 0.008 RESID 511 (V): N 125.049 125.049 120.525 4.524 RESID 511 (V): HA 3.855 3.855 4.192 -0.337 RESID 511 (V): C 174.073 174.073 174.528 -0.455 RESID 511 (V): CA 63.436 63.436 61.211 2.225 RESID 511 (V): CB 31.604 31.604 32.236 -0.632 RESID 511 (V): H 8.984 8.984 8.532 0.452 RESID 512 (R): N 122.701 122.701 126.918 -4.217 RESID 512 (R): HA 4.843 4.843 4.310 0.533 RESID 512 (R): C 176.203 176.203 175.491 0.712 RESID 512 (R): CA 54.550 54.550 55.986 -1.437 RESID 512 (R): CB 32.540 32.540 30.461 2.079 RESID 512 (R): H 8.019 8.019 8.326 -0.307 RESID 513 (L): N 123.391 123.391 128.646 -5.255 RESID 513 (L): HA 4.516 4.516 4.190 0.326 RESID 513 (L): C 173.815 173.815 174.543 -0.728 RESID 513 (L): CA 53.633 53.633 54.319 -0.686 RESID 513 (L): CB 44.462 44.462 42.974 1.488 RESID 513 (L): H 8.517 8.517 8.658 -0.141 RESID 514 (D): N 122.790 122.790 120.974 1.816 RESID 514 (D): HA 4.848 4.848 4.430 0.418 RESID 514 (D): C 176.629 176.629 175.871 0.758 RESID 514 (D): CA 52.123 52.123 52.016 0.107 RESID 514 (D): CB 41.785 41.785 43.409 -1.624 RESID 514 (D): H 8.688 8.688 7.802 0.886 RESID 515 (E): N 128.436 128.436 122.134 6.302 RESID 515 (E): HA 2.750 2.750 3.936 -1.186 RESID 515 (E): C 176.209 176.209 176.454 -0.245 RESID 515 (E): CA 56.896 56.896 57.032 -0.136 RESID 515 (E): CB 30.960 30.960 30.102 0.858 RESID 515 (E): H 8.598 8.598 7.690 0.908 RESID 516 (H): N 110.701 110.701 114.473 -3.772 RESID 516 (H): HA 4.081 4.081 4.783 -0.702 RESID 516 (H): C 175.565 175.565 174.818 0.747 RESID 516 (H): CA 56.858 56.858 54.292 2.566 RESID 516 (H): CB 27.897 27.897 29.245 -1.348 RESID 516 (H): H 8.553 8.553 7.884 0.669 RESID 517 (S): N 112.045 112.045 115.707 -3.662 RESID 517 (S): HA 4.308 4.308 4.641 -0.333 RESID 517 (S): C 177.157 177.157 175.228 1.929 RESID 517 (S): CA 58.186 58.186 56.726 1.460 RESID 517 (S): CB 63.986 63.986 64.477 -0.491 RESID 517 (S): H 7.512 7.512 7.468 0.044 RESID 518 (Q): N 127.884 127.884 125.972 1.912 RESID 518 (Q): HA 4.297 4.297 4.458 -0.161 RESID 518 (Q): C 177.235 177.235 176.392 0.843 RESID 518 (Q): CA 58.422 58.422 57.418 1.004 RESID 518 (Q): CB 28.735 28.735 28.538 0.197 RESID 518 (Q): H 9.310 9.310 9.001 0.309 RESID 519 (I): N 111.667 111.667 118.661 -6.994 RESID 519 (I): HA 4.798 4.798 4.312 0.486 RESID 519 (I): C 175.253 175.253 176.561 -1.308 RESID 519 (I): CA 60.200 60.200 60.766 -0.566 RESID 519 (I): CB 38.015 38.015 39.642 -1.627 RESID 519 (I): H 7.921 7.921 7.981 -0.060 RESID 520 (F): N 121.682 121.682 123.362 -1.680 RESID 520 (F): HA 4.072 4.072 3.933 0.139 RESID 520 (F): C 175.723 175.723 176.176 -0.453 RESID 520 (F): CA 61.984 61.984 60.559 1.425 RESID 520 (F): CB 39.425 39.425 38.059 1.366 RESID 520 (F): H 7.367 7.367 8.563 -1.196 RESID 521 (A): N 118.619 118.619 121.984 -3.365 RESID 521 (A): HA 3.617 3.617 3.315 0.302 RESID 521 (A): C 180.586 180.586 179.559 1.027 RESID 521 (A): CA 55.880 55.880 54.947 0.933 RESID 521 (A): CB 17.752 17.752 17.878 -0.126 RESID 521 (A): H 8.944 8.944 8.414 0.530 RESID 522 (R): N 119.417 119.417 117.778 1.639 RESID 522 (R): HA 4.070 4.070 4.126 -0.056 RESID 522 (R): C 178.525 178.525 178.180 0.345 RESID 522 (R): CA 58.514 58.514 58.126 0.388 RESID 522 (R): CB 29.929 29.929 29.852 0.076 RESID 522 (R): H 7.688 7.688 8.366 -0.678 RESID 523 (K): N 120.201 120.201 119.327 0.874 RESID 523 (K): HA 3.998 3.998 4.196 -0.198 RESID 523 (K): C 180.766 180.766 178.562 2.204 RESID 523 (K): CA 59.113 59.113 58.121 0.992 RESID 523 (K): CB 31.681 31.681 32.511 -0.830 RESID 523 (K): H 8.144 8.144 7.648 0.496 RESID 524 (V): N 122.946 122.946 120.139 2.807 RESID 524 (V): HA 3.206 3.206 3.908 -0.702 RESID 524 (V): C 177.447 177.447 176.772 0.675 RESID 524 (V): CA 67.707 67.707 64.610 3.097 RESID 524 (V): CB 31.564 31.564 31.489 0.074 RESID 524 (V): H 8.499 8.499 8.479 0.020 RESID 525 (A): N 121.366 121.366 120.177 1.189 RESID 525 (A): HA 4.059 4.059 4.201 -0.142 RESID 525 (A): C 179.495 179.495 177.758 1.737 RESID 525 (A): CA 54.805 54.805 54.224 0.581 RESID 525 (A): CB 17.868 17.868 18.336 -0.468 RESID 525 (A): H 7.531 7.531 7.970 -0.439 RESID 526 (N): N 112.552 112.552 114.385 -1.833 RESID 526 (N): HA 4.485 4.485 4.687 -0.202 RESID 526 (N): C 176.029 176.029 176.781 -0.752 RESID 526 (N): CA 54.791 54.791 55.232 -0.441 RESID 526 (N): CB 39.349 39.349 38.821 0.528 RESID 526 (N): H 7.811 7.811 7.505 0.306 RESID 527 (T): N 116.217 116.217 116.009 0.208 RESID 527 (T): HA 3.811 3.811 3.991 -0.180 RESID 527 (T): C 174.620 174.620 175.065 -0.445 RESID 527 (T): CA 65.862 65.862 63.798 2.063 RESID 527 (T): CB 69.388 69.388 69.137 0.251 RESID 527 (T): H 7.710 7.710 7.443 0.267 RESID 528 (F): N 119.741 119.741 122.001 -2.260 RESID 528 (F): HA 4.222 4.222 4.224 -0.002 RESID 528 (F): C 174.476 174.476 175.212 -0.736 RESID 528 (F): CA 56.401 56.401 56.620 -0.219 RESID 528 (F): CB 37.728 37.728 36.777 0.951 RESID 528 (F): H 7.733 7.733 8.024 -0.291 RESID 529 (K): N 119.379 119.379 121.695 -2.316 RESID 529 (K): HA 4.604 4.604 4.311 0.293 RESID 529 (K): C 176.161 176.161 175.970 0.191 RESID 529 (K): CA 54.778 54.778 55.974 -1.196 RESID 529 (K): CB 32.836 32.836 31.976 0.860 RESID 529 (K): H 7.092 7.092 7.261 -0.169 RESID 530 (P): HA 4.332 4.332 4.373 -0.041 RESID 530 (P): C 178.716 178.716 177.522 1.194 RESID 530 (P): CA 66.015 66.015 65.483 0.532 RESID 530 (P): CB 32.163 32.163 31.693 0.470 RESID 531 (H): N 114.389 114.389 114.907 -0.518 RESID 531 (H): HA 4.511 4.511 4.577 -0.066 RESID 531 (H): C 177.418 177.418 175.305 2.113 RESID 531 (H): CA 58.915 58.915 57.801 1.114 RESID 531 (H): CB 28.954 28.954 28.894 0.060 RESID 531 (H): H 8.886 8.886 8.565 0.321 RESID 532 (R): N 120.008 120.008 118.220 1.788 RESID 532 (R): HA 4.275 4.275 4.343 -0.068 RESID 532 (R): C 178.359 178.359 178.094 0.265 RESID 532 (R): CA 57.885 57.885 56.407 1.478 RESID 532 (R): CB 30.175 30.175 31.289 -1.114 RESID 532 (R): H 7.484 7.484 7.291 0.193 RESID 533 (L): N 119.739 119.739 121.316 -1.577 RESID 533 (L): HA 4.155 4.155 4.146 0.009 RESID 533 (L): C 179.339 179.339 178.931 0.408 RESID 533 (L): CA 57.764 57.764 58.481 -0.717 RESID 533 (L): CB 40.910 40.910 41.387 -0.477 RESID 533 (L): H 7.914 7.914 8.129 -0.215 RESID 534 (Q): N 118.297 118.297 119.274 -0.977 RESID 534 (Q): HA 4.063 4.063 4.014 0.049 RESID 534 (Q): C 178.342 178.342 178.318 0.024 RESID 534 (Q): CA 58.353 58.353 59.118 -0.765 RESID 534 (Q): CB 28.372 28.372 28.091 0.281 RESID 534 (Q): H 8.500 8.500 8.314 0.186 RESID 535 (A): N 122.656 122.656 121.151 1.505 RESID 535 (A): HA 4.228 4.228 4.220 0.008 RESID 535 (A): C 180.402 180.402 179.201 1.201 RESID 535 (A): CA 54.676 54.676 54.095 0.581 RESID 535 (A): CB 18.251 18.251 18.173 0.078 RESID 535 (A): H 7.927 7.927 8.339 -0.412 RESID 536 (R): N 118.026 118.026 117.614 0.412 RESID 536 (R): HA 4.222 4.222 4.215 0.007 RESID 536 (R): C 178.212 178.212 178.531 -0.319 RESID 536 (R): CA 57.615 57.615 58.351 -0.736 RESID 536 (R): CB 28.892 28.892 30.659 -1.766 RESID 536 (R): H 7.999 7.999 7.950 0.049 RESID 537 (K): N 121.601 121.601 116.622 4.979 RESID 537 (K): HA 3.203 3.203 4.588 -1.385 RESID 537 (K): C 177.673 177.673 177.594 0.079 RESID 537 (K): CA 58.975 58.975 57.182 1.793 RESID 537 (K): CB 32.123 32.123 32.481 -0.358 RESID 537 (K): H 8.030 8.030 8.469 -0.439 RESID 538 (A): N 121.203 121.203 123.836 -2.633 RESID 538 (A): HA 4.118 4.118 3.979 0.139 RESID 538 (A): C 180.306 180.306 179.392 0.914 RESID 538 (A): CA 54.621 54.621 55.277 -0.656 RESID 538 (A): CB 18.087 18.087 18.081 0.006 RESID 538 (A): H 8.129 8.129 8.250 -0.121 RESID 539 (M): N 117.981 117.981 116.473 1.508 RESID 539 (M): HA 4.247 4.247 4.153 0.094 RESID 539 (M): C 177.675 177.675 177.865 -0.190 RESID 539 (M): CA 57.837 57.837 58.581 -0.744 RESID 539 (M): CB 32.607 32.607 32.614 -0.007 RESID 539 (M): H 7.821 7.821 7.807 0.014 RESID 540 (W): N 122.038 122.038 118.792 3.246 RESID 540 (W): HA 4.392 4.392 4.498 -0.106 RESID 540 (W): C 177.624 177.624 178.152 -0.528 RESID 540 (W): CA 60.142 60.142 59.347 0.795 RESID 540 (W): CB 28.595 28.595 29.823 -1.228 RESID 540 (W): H 7.884 7.884 8.197 -0.313 RESID 541 (R): N 119.798 119.798 120.090 -0.292 RESID 541 (R): HA 3.493 3.493 3.808 -0.315 RESID 541 (R): C 177.930 177.930 177.963 -0.033 RESID 541 (R): CA 58.114 58.114 59.331 -1.217 RESID 541 (R): CB 30.185 30.185 29.738 0.448 RESID 541 (R): H 8.418 8.418 8.412 0.006 RESID 542 (K): N 119.514 119.514 119.897 -0.383 RESID 542 (K): HA 4.062 4.062 3.952 0.110 RESID 542 (K): C 178.340 178.340 177.948 0.392 RESID 542 (K): CA 58.531 58.531 59.030 -0.499 RESID 542 (K): CB 32.362 32.362 31.832 0.530 RESID 542 (K): H 7.761 7.761 7.760 0.001 RESID 543 (E): N 119.434 119.434 118.508 0.926 RESID 543 (E): HA 4.037 4.037 3.974 0.063 RESID 543 (E): C 178.129 178.129 178.347 -0.218 RESID 543 (E): CA 58.090 58.090 58.642 -0.551 RESID 543 (E): CB 29.169 29.169 29.319 -0.150 RESID 543 (E): H 7.951 7.951 7.566 0.385 RESID 544 (Q): N 118.371 118.371 117.363 1.008 RESID 544 (Q): HA 3.836 3.836 4.215 -0.379 RESID 544 (Q): C 177.303 177.303 176.830 0.473 RESID 544 (Q): CA 57.026 57.026 56.145 0.881 RESID 544 (Q): CB 28.677 28.677 29.160 -0.483 RESID 544 (Q): H 8.034 8.034 7.914 0.120 N HA C CA CB H RESID 388 (S): 2.176 -0.169 1.136 0.517 0.752 0.228 RESID 389 (S): 1.545 0.371 0.899 0.049 0.614 0.014 RESID 390 (S): 2.118 0.123 -0.357 -0.622 -0.334 0.470 RESID 391 (E): -0.832 -0.044 0.667 0.705 -0.189 -0.235 RESID 392 (Q): 1.785 -0.227 -0.186 0.343 -1.081 -0.123 RESID 393 (K): -0.745 -0.046 -0.807 1.140 -0.596 -0.040 RESID 394 (F): -3.105 -0.033 0.948 0.675 2.443 -0.350 RESID 395 (Y): -0.951 0.259 0.985 0.526 -2.986 0.752 RESID 396 (N): 1.390 -0.063 1.693 1.652 -1.598 0.005 RESID 397 (F): -5.683 0.793 -1.416 -0.644 -0.320 -0.015 RESID 398 (V): -5.683 0.609 -1.725 -1.403 1.670 -0.226 RESID 399 (I): -3.772 0.625 -0.980 -1.184 2.042 0.146 RESID 400 (L): 1.499 0.782 -0.173 -0.376 1.281 0.953 RESID 401 (H): -4.284 1.065 0.309 -0.336 2.496 -0.364 RESID 402 (A): 3.135 0.026 4.034 -0.584 -1.090 0.579 RESID 403 (R): 13.123 -0.180 2.050 2.533 -0.885 1.373 RESID 404 (A): 0.013 -0.277 0.902 1.572 0.434 0.790 RESID 405 (D): -5.595 0.140 1.034 -0.662 1.393 -0.675 RESID 406 (E): 1.099 -0.693 -1.124 0.839 -0.223 -0.689 RESID 407 (H): -4.118 0.036 0.170 0.580 -0.332 0.129 RESID 408 (I): 0.644 0.181 -1.048 0.832 1.307 -0.656 RESID 409 (A): -0.607 -0.319 -1.094 0.863 -0.040 0.201 RESID 410 (L): -1.696 -0.077 -0.375 0.324 0.124 -0.459 RESID 411 (R): 2.960 -0.182 1.413 1.231 -1.351 -0.434 RESID 412 (V): -0.704 -0.604 -0.529 2.910 -0.424 0.726 RESID 413 (R): 0.743 -0.169 -0.967 0.535 0.268 -0.073 RESID 414 (E): -1.193 -0.254 -0.233 0.479 0.030 0.225 RESID 415 (K): 2.899 0.148 -1.419 0.452 0.936 0.822 RESID 416 (L): -1.108 -0.086 0.669 -0.080 -0.121 -0.137 RESID 417 (E): 0.071 0.100 3.003 0.060 -0.449 -0.105 RESID 418 (A): 3.353 0.089 0.441 0.246 -0.796 0.446 RESID 419 (L): 1.710 0.316 -1.438 -1.747 -0.527 -0.054 RESID 420 (G): 1.962 ----- -0.184 0.007 ----- -0.300 RESID 421 (V): -0.887 0.353 ----- -2.385 -1.845 -0.168 RESID 422 (P): ----- -0.043 0.351 0.171 0.527 ----- RESID 423 (D): -2.316 -0.140 -2.159 -0.204 -1.762 0.288 RESID 424 (G): -2.772 ----- 0.912 -2.147 ----- 0.585 RESID 425 (A): -1.616 0.184 1.664 -0.875 2.708 0.390 RESID 426 (T): -1.542 0.367 -0.182 -1.415 -1.040 0.265 RESID 427 (F): -3.651 -0.290 -3.855 3.518 0.822 0.173 RESID 428 (C): 2.765 -0.689 -1.767 -1.250 -0.223 -1.227 RESID 429 (E): 0.678 0.070 -0.304 -1.280 -0.567 -0.021 RESID 430 (D): -4.820 0.319 0.334 0.856 -1.713 -0.053 RESID 431 (F): -2.059 -0.057 -0.507 1.746 2.244 -0.217 RESID 432 (Q): 5.231 0.363 0.590 -0.231 2.429 0.186 RESID 433 (V): 7.373 0.185 -1.391 -0.665 0.707 0.459 RESID 434 (H): 5.133 0.587 -1.752 -2.446 0.033 0.729 RESID 435 (G): 4.878 ----- -0.664 -0.625 ----- 0.433 RESID 436 (R): -0.526 -0.323 1.768 1.817 1.049 0.669 RESID 437 (G): 2.185 ----- -0.247 -0.858 ----- 0.211 RESID 438 (E): -0.441 0.010 0.280 -0.170 0.722 -0.431 RESID 439 (L): 6.261 -0.332 1.037 1.322 -0.600 1.169 RESID 440 (S): 1.904 -0.289 0.797 0.037 0.367 0.678 RESID 441 (C): ----- -0.863 ----- -2.477 ----- ----- RESID 442 (L): ----- -1.209 0.487 -0.662 -1.563 ----- RESID 443 (Q): 2.439 -0.474 -0.545 1.436 0.734 0.207 RESID 444 (D): -2.060 -0.112 2.124 1.568 0.181 -0.809 RESID 445 (A): -0.864 -0.817 -0.615 1.865 -2.411 -0.441 RESID 446 (I): -1.998 -0.238 1.022 -0.003 -0.645 0.272 RESID 447 (D): -0.820 -0.090 1.144 0.412 -0.618 0.674 RESID 448 (H): -1.679 -0.339 -2.259 2.398 -0.215 0.042 RESID 449 (S): -3.123 0.186 -0.302 -0.488 1.515 -0.649 RESID 450 (A): -7.453 0.303 0.008 -0.262 -0.408 -0.784 RESID 451 (F): -2.400 0.378 -0.777 0.726 2.395 -1.044 RESID 452 (I): -0.343 0.442 -1.343 -1.792 1.464 0.116 RESID 453 (I): -0.598 0.397 -0.654 -1.221 -1.130 1.625 RESID 454 (L): -0.995 -0.082 -1.630 -0.425 -0.550 -0.619 RESID 455 (L): -1.273 0.175 -2.256 0.619 0.035 -1.013 RESID 456 (L): -0.856 -0.447 -1.156 1.188 1.664 -0.370 RESID 457 (T): 0.872 -0.056 0.993 -0.022 1.056 -0.941 RESID 458 (S): -3.490 0.142 -0.489 0.613 0.117 0.050 RESID 459 (N): -1.450 -0.023 -0.686 -0.010 0.017 0.664 RESID 460 (F): 4.104 -0.159 0.059 1.169 -0.174 -0.374 RESID 461 (D): ----- -0.027 0.250 -0.536 -2.919 ----- RESID 462 (C): 2.234 -0.815 -0.903 3.422 -1.685 -0.271 RESID 463 (R): -0.871 -0.250 0.829 0.908 0.631 -0.046 RESID 464 (L): 1.513 -0.393 1.041 0.318 0.038 0.059 RESID 465 (S): -2.786 0.170 -0.249 0.775 0.097 0.138 RESID 466 (L): -2.112 -0.087 0.034 0.402 0.961 0.117 RESID 467 (H): -0.679 -0.024 -0.236 0.545 -1.339 -0.516 RESID 468 (Q): -0.808 0.081 1.002 0.705 -0.558 0.183 RESID 469 (V): -0.304 -0.099 -0.178 0.699 0.415 0.420 RESID 470 (N): 1.628 0.069 0.285 0.081 -0.223 0.577 RESID 471 (Q): -0.436 -0.169 0.496 0.642 0.192 0.056 RESID 472 (A): 0.833 0.259 1.355 -0.194 0.217 -0.309 RESID 473 (M): 0.676 -0.076 -0.372 -0.594 -0.418 0.753 RESID 474 (M): 0.166 0.041 -0.170 -0.679 0.283 -0.007 RESID 475 (S): -0.290 -0.150 -0.463 1.107 -0.135 -0.208 RESID 476 (N): -0.731 -0.096 0.676 0.664 0.345 0.144 RESID 477 (L): 2.764 -0.297 -0.004 0.899 -0.435 0.822 RESID 478 (T): -2.524 0.130 -0.279 -0.758 0.876 0.126 RESID 479 (R): 0.245 -0.140 -1.251 -0.465 -0.500 0.221 RESID 480 (Q): 2.498 -0.043 -0.637 0.328 -2.070 0.375 RESID 481 (G): -3.245 ----- -0.602 -0.991 ----- 0.458 RESID 482 (S): 0.515 0.032 ----- 1.391 -0.340 0.099 RESID 483 (P): ----- -0.019 0.387 0.961 -0.239 ----- RESID 484 (D): -3.014 -0.056 0.878 1.091 -0.402 -0.241 RESID 485 (C): -0.328 -0.119 -0.440 2.601 1.118 0.234 RESID 486 (V): 0.460 -0.398 0.147 1.022 -3.422 0.069 RESID 487 (I): 3.594 0.279 ----- -0.322 1.430 0.270 RESID 488 (P): ----- -0.205 -2.374 0.631 2.365 ----- RESID 489 (F): 2.167 0.539 -1.388 -2.139 2.494 0.632 RESID 490 (L): 9.625 0.198 -1.000 -0.982 -1.911 0.860 RESID 491 (P): ----- 0.707 1.577 -0.377 -0.572 ----- RESID 492 (L): 1.108 -1.326 -0.493 0.762 0.298 -0.299 RESID 493 (E): -2.740 -0.227 1.110 1.515 -0.299 1.654 RESID 494 (S): 2.731 -0.062 -0.522 -1.149 -1.021 0.442 RESID 495 (S): 2.134 -0.071 ----- -0.375 -0.538 0.503 RESID 496 (P): ----- -0.410 -0.275 0.052 -0.397 ----- RESID 497 (A): -2.643 0.071 0.025 -0.775 0.305 -0.232 RESID 498 (Q): -0.397 0.056 -0.165 -0.379 0.757 -0.076 RESID 499 (L): -1.062 -0.061 0.250 0.227 -1.227 -0.263 RESID 500 (S): 2.403 0.056 0.434 -0.377 0.349 0.150 RESID 501 (S): 2.535 -0.041 1.136 0.726 -0.353 0.199 RESID 502 (D): -0.045 -0.063 -0.607 -0.702 -0.118 0.157 RESID 503 (T): -0.674 0.008 -0.643 0.480 0.278 0.279 RESID 504 (A): 0.116 -0.048 1.840 0.631 -0.181 0.059 RESID 505 (S): -1.181 -0.047 -0.231 0.378 -0.419 0.057 RESID 506 (L): -0.296 -0.002 0.331 -0.493 0.039 -0.190 RESID 507 (L): 2.981 -0.354 0.153 0.394 -0.241 -0.484 RESID 508 (S): -3.395 -0.145 1.285 0.489 1.361 -0.445 RESID 509 (G): 3.996 ----- -0.004 -0.184 ----- 0.375 RESID 510 (L): -1.145 0.439 0.866 -1.234 -0.224 0.008 RESID 511 (V): 4.524 -0.337 -0.455 2.225 -0.632 0.452 RESID 512 (R): -4.217 0.533 0.712 -1.437 2.079 -0.307 RESID 513 (L): -5.255 0.326 -0.728 -0.686 1.488 -0.141 RESID 514 (D): 1.816 0.418 0.758 0.107 -1.624 0.886 RESID 515 (E): 6.302 -1.186 -0.245 -0.136 0.858 0.908 RESID 516 (H): -3.772 -0.702 0.747 2.566 -1.348 0.669 RESID 517 (S): -3.662 -0.333 1.929 1.460 -0.491 0.044 RESID 518 (Q): 1.912 -0.161 0.843 1.004 0.197 0.309 RESID 519 (I): -6.994 0.486 -1.308 -0.566 -1.627 -0.060 RESID 520 (F): -1.680 0.139 -0.453 1.425 1.366 -1.196 RESID 521 (A): -3.365 0.302 1.027 0.933 -0.126 0.530 RESID 522 (R): 1.639 -0.056 0.345 0.388 0.076 -0.678 RESID 523 (K): 0.874 -0.198 2.204 0.992 -0.830 0.496 RESID 524 (V): 2.807 -0.702 0.675 3.097 0.074 0.020 RESID 525 (A): 1.189 -0.142 1.737 0.581 -0.468 -0.439 RESID 526 (N): -1.833 -0.202 -0.752 -0.441 0.528 0.306 RESID 527 (T): 0.208 -0.180 -0.445 2.063 0.251 0.267 RESID 528 (F): -2.260 -0.002 -0.736 -0.219 0.951 -0.291 RESID 529 (K): -2.316 0.293 0.191 -1.196 0.860 -0.169 RESID 530 (P): ----- -0.041 1.194 0.532 0.470 ----- RESID 531 (H): -0.518 -0.066 2.113 1.114 0.060 0.321 RESID 532 (R): 1.788 -0.068 0.265 1.478 -1.114 0.193 RESID 533 (L): -1.577 0.009 0.408 -0.717 -0.477 -0.215 RESID 534 (Q): -0.977 0.049 0.024 -0.765 0.281 0.186 RESID 535 (A): 1.505 0.008 1.201 0.581 0.078 -0.412 RESID 536 (R): 0.412 0.007 -0.319 -0.736 -1.766 0.049 RESID 537 (K): 4.979 -1.385 0.079 1.793 -0.358 -0.439 RESID 538 (A): -2.633 0.139 0.914 -0.656 0.006 -0.121 RESID 539 (M): 1.508 0.094 -0.190 -0.744 -0.007 0.014 RESID 540 (W): 3.246 -0.106 -0.528 0.795 -1.228 -0.313 RESID 541 (R): -0.292 -0.315 -0.033 -1.217 0.448 0.006 RESID 542 (K): -0.383 0.110 0.392 -0.499 0.530 0.001 RESID 543 (E): 0.926 0.063 -0.218 -0.551 -0.150 0.385 RESID 544 (Q): 1.008 -0.379 0.473 0.881 -0.483 0.120 DATA CS_STAT_INFO N RMS: 2.985 ppm Count: 149 Average Difference: -0.061 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 164 Average Difference: 0.033 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 153 Average Difference: -0.057 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 158 Average Difference: -0.227 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.119 ppm Count: 151 Average Difference: 0.012 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 149 Average Difference: -0.084 +/- 0.501 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 123.208 0.938 RESID 387 (E): HA 4.439 4.439 4.284 0.155 RESID 387 (E): C 176.100 176.100 176.013 0.087 RESID 387 (E): CA 56.420 56.420 56.530 -0.110 RESID 387 (E): CB 30.366 30.366 30.427 -0.061 RESID 387 (E): H 8.902 8.902 8.528 0.374 RESID 388 (S): N 117.607 117.607 118.261 -0.654 RESID 388 (S): HA 4.503 4.503 4.565 -0.062 RESID 388 (S): C 174.684 174.684 174.300 0.384 RESID 388 (S): CA 58.374 58.374 58.321 0.053 RESID 388 (S): CB 63.849 63.849 63.662 0.187 RESID 388 (S): H 8.613 8.613 8.488 0.125 RESID 389 (S): N 117.752 117.752 116.132 1.620 RESID 389 (S): HA 4.511 4.511 4.478 0.033 RESID 389 (S): C 174.805 174.805 174.219 0.586 RESID 389 (S): CA 58.504 58.504 58.544 -0.040 RESID 389 (S): CB 63.758 63.758 63.229 0.529 RESID 389 (S): H 8.508 8.508 7.639 0.869 RESID 390 (S): N 117.479 117.479 119.013 -1.534 RESID 390 (S): HA 4.469 4.469 4.349 0.120 RESID 390 (S): C 174.484 174.484 174.220 0.264 RESID 390 (S): CA 58.619 58.619 58.807 -0.188 RESID 390 (S): CB 63.764 63.764 63.761 0.002 RESID 390 (S): H 8.398 8.398 8.331 0.067 RESID 391 (E): N 122.274 122.274 120.627 1.647 RESID 391 (E): HA 4.309 4.309 4.466 -0.157 RESID 391 (E): C 176.260 176.260 175.196 1.064 RESID 391 (E): CA 56.530 56.530 55.595 0.935 RESID 391 (E): CB 30.322 30.322 31.416 -1.094 RESID 391 (E): H 8.305 8.305 8.640 -0.335 RESID 392 (Q): N 121.310 121.310 120.386 0.924 RESID 392 (Q): HA 4.315 4.315 4.222 0.093 RESID 392 (Q): C 175.092 175.092 174.709 0.383 RESID 392 (Q): CA 55.606 55.606 54.803 0.803 RESID 392 (Q): CB 29.730 29.730 30.838 -1.108 RESID 392 (Q): H 8.355 8.355 8.260 0.095 RESID 393 (K): N 123.136 123.136 123.252 -0.116 RESID 393 (K): HA 4.156 4.156 3.839 0.317 RESID 393 (K): C 173.491 173.491 175.002 -1.511 RESID 393 (K): CA 55.798 55.798 56.634 -0.836 RESID 393 (K): CB 33.717 33.717 32.776 0.941 RESID 393 (K): H 8.124 8.124 8.282 -0.158 RESID 394 (F): N 121.590 121.590 121.110 0.480 RESID 394 (F): HA 4.305 4.305 4.061 0.244 RESID 394 (F): C 174.274 174.274 174.046 0.228 RESID 394 (F): CA 56.506 56.506 56.479 0.027 RESID 394 (F): CB 41.095 41.095 40.706 0.389 RESID 394 (F): H 7.698 7.698 8.057 -0.359 RESID 395 (Y): N 125.520 125.520 118.959 6.561 RESID 395 (Y): HA 4.599 4.599 4.539 0.060 RESID 395 (Y): C 175.771 175.771 176.602 -0.831 RESID 395 (Y): CA 56.834 56.834 57.142 -0.307 RESID 395 (Y): CB 39.240 39.240 40.452 -1.212 RESID 395 (Y): H 8.392 8.392 7.715 0.677 RESID 396 (N): N 119.959 119.959 117.704 2.255 RESID 396 (N): HA 4.844 4.844 5.035 -0.191 RESID 396 (N): C 175.695 175.695 174.056 1.639 RESID 396 (N): CA 55.267 55.267 53.844 1.423 RESID 396 (N): CB 38.726 38.726 40.307 -1.581 RESID 396 (N): H 8.698 8.698 8.905 -0.207 RESID 397 (F): N 108.003 108.003 112.773 -4.770 RESID 397 (F): HA 5.835 5.835 5.098 0.737 RESID 397 (F): C 171.769 171.769 173.050 -1.281 RESID 397 (F): CA 55.640 55.640 56.864 -1.224 RESID 397 (F): CB 41.175 41.175 40.988 0.187 RESID 397 (F): H 6.945 6.945 7.195 -0.250 RESID 398 (V): N 116.859 116.859 122.739 -5.880 RESID 398 (V): HA 4.632 4.632 4.133 0.499 RESID 398 (V): C 173.392 173.392 174.731 -1.339 RESID 398 (V): CA 58.524 58.524 60.511 -1.987 RESID 398 (V): CB 34.191 34.191 33.475 0.716 RESID 398 (V): H 8.248 8.248 8.510 -0.262 RESID 399 (I): N 126.593 126.593 129.593 -3.000 RESID 399 (I): HA 4.669 4.669 4.528 0.141 RESID 399 (I): C 174.745 174.745 175.294 -0.549 RESID 399 (I): CA 60.413 60.413 61.346 -0.933 RESID 399 (I): CB 39.068 39.068 38.924 0.144 RESID 399 (I): H 8.813 8.813 7.946 0.867 RESID 400 (L): N 131.458 131.458 126.755 4.703 RESID 400 (L): HA 5.461 5.461 4.885 0.576 RESID 400 (L): C 175.546 175.546 175.031 0.515 RESID 400 (L): CA 54.141 54.141 53.032 1.109 RESID 400 (L): CB 42.434 42.434 41.350 1.084 RESID 400 (L): H 9.646 9.646 8.271 1.375 RESID 401 (H): N 115.280 115.280 118.655 -3.375 RESID 401 (H): HA 5.315 5.315 4.378 0.937 RESID 401 (H): C 173.824 173.824 173.175 0.649 RESID 401 (H): CA 53.036 53.036 53.693 -0.657 RESID 401 (H): CB 34.520 34.520 32.281 2.239 RESID 401 (H): H 7.941 7.941 7.033 0.908 RESID 402 (A): N 124.127 124.127 122.419 1.708 RESID 402 (A): HA 4.716 4.716 4.479 0.237 RESID 402 (A): C 181.612 181.612 177.259 4.353 RESID 402 (A): CA 51.171 51.171 51.683 -0.512 RESID 402 (A): CB 19.500 19.500 20.287 -0.787 RESID 402 (A): H 9.537 9.537 8.861 0.676 RESID 403 (R): N 131.985 131.985 118.533 13.452 RESID 403 (R): HA 4.060 4.060 4.273 -0.213 RESID 403 (R): C 178.742 178.742 176.975 1.767 RESID 403 (R): CA 60.863 60.863 57.709 3.154 RESID 403 (R): CB 29.463 29.463 29.856 -0.393 RESID 403 (R): H 10.351 10.351 8.905 1.446 RESID 404 (A): N 119.191 119.191 118.978 0.213 RESID 404 (A): HA 4.234 4.234 4.490 -0.256 RESID 404 (A): C 177.719 177.719 176.544 1.175 RESID 404 (A): CA 54.034 54.034 52.425 1.609 RESID 404 (A): CB 18.781 18.781 18.160 0.621 RESID 404 (A): H 8.993 8.993 8.209 0.784 RESID 405 (D): N 113.590 113.590 119.452 -5.862 RESID 405 (D): HA 4.993 4.993 4.857 0.136 RESID 405 (D): C 176.722 176.722 175.714 1.008 RESID 405 (D): CA 53.385 53.385 54.072 -0.687 RESID 405 (D): CB 42.861 42.861 41.446 1.415 RESID 405 (D): H 7.682 7.682 8.210 -0.528 RESID 406 (E): N 122.708 122.708 121.800 0.908 RESID 406 (E): HA 3.070 3.070 3.824 -0.754 RESID 406 (E): C 176.516 176.516 177.535 -1.019 RESID 406 (E): CA 60.631 60.631 60.436 0.195 RESID 406 (E): CB 29.773 29.773 29.911 -0.138 RESID 406 (E): H 7.718 7.718 8.320 -0.602 RESID 407 (H): N 114.383 114.383 118.453 -4.070 RESID 407 (H): HA 4.240 4.240 4.220 0.020 RESID 407 (H): C 177.423 177.423 177.325 0.098 RESID 407 (H): CA 59.169 59.169 58.471 0.698 RESID 407 (H): CB 27.784 27.784 28.183 -0.399 RESID 407 (H): H 8.968 8.968 8.864 0.103 RESID 408 (I): N 120.740 120.740 120.404 0.336 RESID 408 (I): HA 3.497 3.497 3.332 0.165 RESID 408 (I): C 176.712 176.712 177.870 -1.158 RESID 408 (I): CA 64.645 64.645 63.900 0.745 RESID 408 (I): CB 38.068 38.068 36.873 1.195 RESID 408 (I): H 6.892 6.892 7.527 -0.635 RESID 409 (A): N 120.791 120.791 122.157 -1.366 RESID 409 (A): HA 3.476 3.476 3.706 -0.230 RESID 409 (A): C 178.342 178.342 179.487 -1.145 RESID 409 (A): CA 55.587 55.587 54.990 0.597 RESID 409 (A): CB 17.885 17.885 17.629 0.256 RESID 409 (A): H 7.699 7.699 7.507 0.192 RESID 410 (L): N 115.828 115.828 118.084 -2.256 RESID 410 (L): HA 3.834 3.834 3.861 -0.027 RESID 410 (L): C 178.629 178.629 179.250 -0.621 RESID 410 (L): CA 57.982 57.982 57.790 0.192 RESID 410 (L): CB 41.298 41.298 41.041 0.257 RESID 410 (L): H 7.881 7.881 8.353 -0.472 RESID 411 (R): N 121.230 121.230 118.507 2.723 RESID 411 (R): HA 3.942 3.942 4.077 -0.135 RESID 411 (R): C 179.847 179.847 178.417 1.430 RESID 411 (R): CA 59.838 59.838 59.001 0.837 RESID 411 (R): CB 28.825 28.825 30.181 -1.356 RESID 411 (R): H 7.399 7.399 7.659 -0.260 RESID 412 (V): N 120.426 120.426 121.290 -0.864 RESID 412 (V): HA 3.306 3.306 3.611 -0.305 RESID 412 (V): C 176.961 176.961 177.853 -0.892 RESID 412 (V): CA 67.037 67.037 66.166 0.871 RESID 412 (V): CB 31.334 31.334 31.511 -0.177 RESID 412 (V): H 8.680 8.680 8.129 0.551 RESID 413 (R): N 120.592 120.592 119.102 1.490 RESID 413 (R): HA 3.837 3.837 4.153 -0.316 RESID 413 (R): C 177.859 177.859 179.258 -1.399 RESID 413 (R): CA 60.723 60.723 59.809 0.914 RESID 413 (R): CB 29.767 29.767 29.633 0.134 RESID 413 (R): H 8.419 8.419 8.513 -0.094 RESID 414 (E): N 116.197 116.197 118.614 -2.417 RESID 414 (E): HA 4.001 4.001 4.132 -0.131 RESID 414 (E): C 178.769 178.769 179.468 -0.699 RESID 414 (E): CA 59.263 59.263 59.007 0.256 RESID 414 (E): CB 29.323 29.323 29.377 -0.054 RESID 414 (E): H 7.851 7.851 7.673 0.178 RESID 415 (K): N 122.677 122.677 119.973 2.704 RESID 415 (K): HA 4.190 4.190 4.104 0.086 RESID 415 (K): C 178.257 178.257 179.752 -1.495 RESID 415 (K): CA 59.027 59.027 58.845 0.182 RESID 415 (K): CB 32.981 32.981 32.138 0.843 RESID 415 (K): H 8.252 8.252 7.785 0.467 RESID 416 (L): N 118.059 118.059 118.885 -0.826 RESID 416 (L): HA 3.821 3.821 4.101 -0.280 RESID 416 (L): C 179.178 179.178 177.992 1.186 RESID 416 (L): CA 58.437 58.437 58.077 0.360 RESID 416 (L): CB 41.014 41.014 41.574 -0.560 RESID 416 (L): H 8.532 8.532 8.748 -0.216 RESID 417 (E): N 118.026 118.026 117.415 0.611 RESID 417 (E): HA 4.326 4.326 4.355 -0.029 RESID 417 (E): C 181.541 181.541 176.961 4.580 RESID 417 (E): CA 59.090 59.090 58.123 0.967 RESID 417 (E): CB 28.687 28.687 29.379 -0.692 RESID 417 (E): H 8.027 8.027 8.272 -0.245 RESID 418 (A): N 124.542 124.542 120.205 4.337 RESID 418 (A): HA 4.220 4.220 4.362 -0.142 RESID 418 (A): C 179.875 179.875 177.563 2.312 RESID 418 (A): CA 54.715 54.715 53.333 1.382 RESID 418 (A): CB 17.771 17.771 19.333 -1.562 RESID 418 (A): H 8.332 8.332 7.542 0.790 RESID 419 (L): N 118.734 118.734 116.579 2.155 RESID 419 (L): HA 4.334 4.334 4.712 -0.378 RESID 419 (L): C 176.606 176.606 177.821 -1.215 RESID 419 (L): CA 55.011 55.011 55.742 -0.731 RESID 419 (L): CB 41.788 41.788 43.578 -1.790 RESID 419 (L): H 7.810 7.810 8.180 -0.370 RESID 420 (G): N 105.310 105.310 106.023 -0.713 RESID 420 (G): C 173.651 173.651 173.654 -0.003 RESID 420 (G): CA 45.299 45.299 45.893 -0.594 RESID 420 (G): H 7.686 7.686 8.033 -0.347 RESID 421 (V): N 123.290 123.290 123.410 -0.120 RESID 421 (V): HA 4.430 4.430 4.121 0.309 RESID 421 (V): CA 59.185 59.185 61.220 -2.035 RESID 421 (V): CB 30.438 30.438 32.762 -2.324 RESID 421 (V): H 8.047 8.047 8.208 -0.161 RESID 422 (P): HA 4.546 4.546 4.830 -0.284 RESID 422 (P): C 176.327 176.327 176.691 -0.364 RESID 422 (P): CA 62.616 62.616 62.389 0.227 RESID 422 (P): CB 33.257 33.257 32.863 0.394 RESID 423 (D): N 112.147 112.147 118.210 -6.063 RESID 423 (D): HA 4.371 4.371 4.457 -0.086 RESID 423 (D): C 175.129 175.129 177.403 -2.274 RESID 423 (D): CA 55.186 55.186 56.363 -1.177 RESID 423 (D): CB 38.969 38.969 40.501 -1.532 RESID 423 (D): H 8.587 8.587 8.566 0.021 RESID 424 (G): N 106.024 106.024 109.242 -3.218 RESID 424 (G): C 173.482 173.482 172.781 0.701 RESID 424 (G): CA 42.862 42.862 44.962 -2.100 RESID 424 (G): H 8.351 8.351 8.117 0.234 RESID 425 (A): N 118.974 118.974 121.343 -2.369 RESID 425 (A): HA 4.432 4.432 4.326 0.106 RESID 425 (A): C 176.170 176.170 174.323 1.847 RESID 425 (A): CA 50.699 50.699 51.876 -1.177 RESID 425 (A): CB 21.805 21.805 19.320 2.485 RESID 425 (A): H 7.132 7.132 6.905 0.227 RESID 426 (T): N 109.481 109.481 111.299 -1.818 RESID 426 (T): HA 5.010 5.010 4.749 0.261 RESID 426 (T): C 172.577 172.577 172.749 -0.172 RESID 426 (T): CA 60.184 60.184 61.368 -1.184 RESID 426 (T): CB 70.135 70.135 70.327 -0.192 RESID 426 (T): H 8.235 8.235 8.054 0.181 RESID 427 (F): N 120.512 120.512 127.088 -6.576 RESID 427 (F): HA 4.470 4.470 4.876 -0.406 RESID 427 (F): C 171.194 171.194 173.581 -2.387 RESID 427 (F): CA 58.832 58.832 56.107 2.725 RESID 427 (F): CB 42.270 42.270 41.833 0.437 RESID 427 (F): H 9.062 9.062 8.696 0.366 RESID 428 (C): N 127.207 127.207 125.005 2.202 RESID 428 (C): HA 3.662 3.662 4.712 -1.050 RESID 428 (C): C 173.340 173.340 173.648 -0.308 RESID 428 (C): CA 56.585 56.585 56.054 0.531 RESID 428 (C): CB 27.599 27.599 31.277 -3.678 RESID 428 (C): H 7.581 7.581 8.482 -0.901 RESID 429 (E): N 127.820 127.820 123.189 4.631 RESID 429 (E): HA 4.118 4.118 3.854 0.264 RESID 429 (E): C 174.812 174.812 175.700 -0.888 RESID 429 (E): CA 56.700 56.700 56.899 -0.199 RESID 429 (E): CB 29.864 29.864 30.036 -0.172 RESID 429 (E): H 8.567 8.567 8.318 0.249 RESID 430 (D): N 119.497 119.497 123.637 -4.140 RESID 430 (D): HA 4.537 4.537 4.620 -0.083 RESID 430 (D): C 175.805 175.805 175.298 0.507 RESID 430 (D): CA 53.841 53.841 54.777 -0.936 RESID 430 (D): CB 41.126 41.126 38.786 2.340 RESID 430 (D): H 8.105 8.105 8.830 -0.725 RESID 431 (F): N 119.730 119.730 122.745 -3.015 RESID 431 (F): HA 4.534 4.534 4.786 -0.252 RESID 431 (F): C 174.990 174.990 175.791 -0.801 RESID 431 (F): CA 57.977 57.977 58.396 -0.419 RESID 431 (F): CB 39.428 39.428 41.322 -1.894 RESID 431 (F): H 7.766 7.766 8.300 -0.534 RESID 432 (Q): N 120.736 120.736 118.208 2.528 RESID 432 (Q): HA 4.277 4.277 4.161 0.116 RESID 432 (Q): C 175.457 175.457 175.890 -0.433 RESID 432 (Q): CA 55.952 55.952 56.697 -0.745 RESID 432 (Q): CB 29.511 29.511 30.118 -0.607 RESID 432 (Q): H 8.176 8.176 8.530 -0.354 RESID 433 (V): N 120.168 120.168 114.450 5.718 RESID 433 (V): HA 4.023 4.023 4.242 -0.219 RESID 433 (V): C 175.658 175.658 175.329 0.329 RESID 433 (V): CA 62.211 62.211 59.496 2.715 RESID 433 (V): CB 32.768 32.768 33.559 -0.791 RESID 433 (V): H 7.872 7.872 7.463 0.409 RESID 434 (H): N 122.265 122.265 116.697 5.568 RESID 434 (H): HA 4.768 4.768 4.753 0.015 RESID 434 (H): C 174.796 174.796 175.941 -1.145 RESID 434 (H): CA 55.152 55.152 55.170 -0.018 RESID 434 (H): CB 29.481 29.481 30.284 -0.803 RESID 434 (H): H 8.643 8.643 7.683 0.960 RESID 435 (G): N 110.149 110.149 108.890 1.259 RESID 435 (G): C 173.889 173.889 174.719 -0.830 RESID 435 (G): CA 45.142 45.142 45.028 0.114 RESID 435 (G): H 8.512 8.512 7.971 0.541 RESID 436 (R): N 120.632 120.632 121.616 -0.984 RESID 436 (R): HA 4.335 4.335 4.560 -0.225 RESID 436 (R): C 177.201 177.201 176.039 1.162 RESID 436 (R): CA 56.625 56.625 55.511 1.114 RESID 436 (R): CB 30.504 30.504 30.434 0.070 RESID 436 (R): H 8.427 8.427 8.135 0.292 RESID 437 (G): N 110.952 110.952 109.802 1.150 RESID 437 (G): C 174.365 174.365 174.690 -0.325 RESID 437 (G): CA 45.410 45.410 45.322 0.088 RESID 437 (G): H 8.701 8.701 8.616 0.085 RESID 438 (E): N 120.045 120.045 119.895 0.150 RESID 438 (E): HA 4.304 4.304 4.215 0.089 RESID 438 (E): C 176.796 176.796 176.344 0.452 RESID 438 (E): CA 57.056 57.056 57.939 -0.883 RESID 438 (E): CB 30.216 30.216 30.088 0.128 RESID 438 (E): H 8.247 8.247 8.378 -0.131 RESID 439 (L): N 120.676 120.676 114.920 5.756 RESID 439 (L): HA 4.421 4.421 4.768 -0.347 RESID 439 (L): C 177.683 177.683 176.997 0.686 RESID 439 (L): CA 54.883 54.883 53.532 1.351 RESID 439 (L): CB 42.792 42.792 43.421 -0.629 RESID 439 (L): H 8.301 8.301 7.638 0.663 RESID 440 (S): N 116.137 116.137 116.772 -0.635 RESID 440 (S): HA 4.330 4.330 4.449 -0.119 RESID 440 (S): C 174.741 174.741 174.247 0.494 RESID 440 (S): CA 60.261 60.261 60.798 -0.537 RESID 440 (S): CB 64.570 64.570 63.673 0.896 RESID 440 (S): H 9.072 9.072 8.526 0.546 RESID 441 (C): HA 3.796 3.796 4.528 -0.732 RESID 441 (C): CA 55.121 55.121 57.483 -2.362 RESID 442 (L): HA 3.204 3.204 3.764 -0.560 RESID 442 (L): C 177.954 177.954 177.863 0.091 RESID 442 (L): CA 57.904 57.904 57.882 0.022 RESID 442 (L): CB 41.028 41.028 41.790 -0.762 RESID 443 (Q): N 118.090 118.090 115.745 2.345 RESID 443 (Q): HA 3.545 3.545 4.259 -0.714 RESID 443 (Q): C 177.125 177.125 176.935 0.190 RESID 443 (Q): CA 59.295 59.295 57.326 1.969 RESID 443 (Q): CB 28.633 28.633 27.826 0.807 RESID 443 (Q): H 8.701 8.701 8.272 0.429 RESID 444 (D): N 117.663 117.663 120.220 -2.557 RESID 444 (D): HA 4.385 4.385 4.596 -0.211 RESID 444 (D): C 178.250 178.250 176.458 1.792 RESID 444 (D): CA 57.248 57.248 56.279 0.970 RESID 444 (D): CB 41.193 41.193 40.852 0.341 RESID 444 (D): H 7.381 7.381 7.452 -0.071 RESID 445 (A): N 120.878 120.878 121.274 -0.396 RESID 445 (A): HA 3.790 3.790 4.397 -0.607 RESID 445 (A): C 178.530 178.530 178.182 0.348 RESID 445 (A): CA 55.093 55.093 53.882 1.211 RESID 445 (A): CB 17.210 17.210 19.302 -2.092 RESID 445 (A): H 7.408 7.408 7.185 0.223 RESID 446 (I): N 117.251 117.251 118.240 -0.989 RESID 446 (I): HA 3.580 3.580 3.923 -0.343 RESID 446 (I): C 178.093 178.093 176.375 1.718 RESID 446 (I): CA 63.818 63.818 63.383 0.435 RESID 446 (I): CB 37.530 37.530 38.544 -1.014 RESID 446 (I): H 7.985 7.985 7.979 0.006 RESID 447 (D): N 118.338 118.338 119.236 -0.898 RESID 447 (D): HA 4.395 4.395 4.715 -0.320 RESID 447 (D): C 177.383 177.383 176.884 0.499 RESID 447 (D): CA 56.603 56.603 56.450 0.153 RESID 447 (D): CB 40.505 40.505 40.711 -0.206 RESID 447 (D): H 8.539 8.539 7.740 0.799 RESID 448 (H): N 112.392 112.392 118.999 -6.607 RESID 448 (H): HA 4.630 4.630 4.050 0.580 RESID 448 (H): C 171.362 171.362 174.877 -3.515 RESID 448 (H): CA 55.707 55.707 57.232 -1.525 RESID 448 (H): CB 28.505 28.505 30.463 -1.958 RESID 448 (H): H 7.422 7.422 7.524 -0.102 RESID 449 (S): N 111.448 111.448 112.121 -0.673 RESID 449 (S): HA 5.221 5.221 4.376 0.845 RESID 449 (S): C 174.161 174.161 174.656 -0.495 RESID 449 (S): CA 56.680 56.680 57.795 -1.115 RESID 449 (S): CB 66.508 66.508 64.279 2.229 RESID 449 (S): H 6.954 6.954 7.869 -0.915 RESID 450 (A): N 123.672 123.672 129.058 -5.386 RESID 450 (A): HA 4.237 4.237 4.122 0.115 RESID 450 (A): C 176.909 176.909 176.889 0.020 RESID 450 (A): CA 54.355 54.355 54.603 -0.248 RESID 450 (A): CB 19.101 19.101 19.417 -0.316 RESID 450 (A): H 7.874 7.874 8.408 -0.534 RESID 451 (F): N 112.470 112.470 114.091 -1.621 RESID 451 (F): HA 5.155 5.155 4.827 0.328 RESID 451 (F): C 174.385 174.385 174.695 -0.310 RESID 451 (F): CA 57.285 57.285 56.721 0.564 RESID 451 (F): CB 43.405 43.405 41.702 1.703 RESID 451 (F): H 7.393 7.393 8.251 -0.858 RESID 452 (I): N 122.539 122.539 122.556 -0.017 RESID 452 (I): HA 4.682 4.682 4.346 0.336 RESID 452 (I): C 174.010 174.010 175.372 -1.362 RESID 452 (I): CA 59.149 59.149 60.478 -1.329 RESID 452 (I): CB 39.219 39.219 37.668 1.551 RESID 452 (I): H 9.134 9.134 8.876 0.258 RESID 453 (I): N 127.025 127.025 128.461 -1.436 RESID 453 (I): HA 5.154 5.154 4.756 0.398 RESID 453 (I): C 174.996 174.996 175.193 -0.197 RESID 453 (I): CA 59.263 59.263 60.480 -1.217 RESID 453 (I): CB 39.141 39.141 39.885 -0.744 RESID 453 (I): H 9.503 9.503 8.585 0.918 RESID 454 (L): N 126.225 126.225 129.184 -2.959 RESID 454 (L): HA 4.603 4.603 4.684 -0.081 RESID 454 (L): C 174.221 174.221 176.396 -2.175 RESID 454 (L): CA 53.036 53.036 53.688 -0.652 RESID 454 (L): CB 42.323 42.323 41.698 0.625 RESID 454 (L): H 8.369 8.369 8.662 -0.293 RESID 455 (L): N 125.659 125.659 126.806 -1.147 RESID 455 (L): HA 4.484 4.484 4.350 0.134 RESID 455 (L): C 173.203 173.203 175.546 -2.343 RESID 455 (L): CA 54.758 54.758 54.394 0.364 RESID 455 (L): CB 41.497 41.497 40.984 0.513 RESID 455 (L): H 7.591 7.591 8.430 -0.839 RESID 456 (L): N 126.964 126.964 125.675 1.289 RESID 456 (L): HA 4.137 4.137 4.515 -0.378 RESID 456 (L): C 174.980 174.980 176.474 -1.494 RESID 456 (L): CA 56.301 56.301 55.514 0.787 RESID 456 (L): CB 41.287 41.287 39.816 1.471 RESID 456 (L): H 8.626 8.626 8.621 0.005 RESID 457 (T): N 112.944 112.944 111.407 1.537 RESID 457 (T): HA 4.732 4.732 4.846 -0.114 RESID 457 (T): C 176.340 176.340 175.935 0.405 RESID 457 (T): CA 59.673 59.673 59.458 0.215 RESID 457 (T): CB 72.992 72.992 72.108 0.884 RESID 457 (T): H 7.172 7.172 8.101 -0.929 RESID 458 (S): N 114.953 114.953 118.662 -3.709 RESID 458 (S): HA 4.427 4.427 4.177 0.250 RESID 458 (S): C 174.864 174.864 175.512 -0.648 RESID 458 (S): CA 60.852 60.852 60.841 0.011 RESID 458 (S): CB 63.075 63.075 62.967 0.108 RESID 458 (S): H 9.180 9.180 8.836 0.344 RESID 459 (N): N 116.690 116.690 118.435 -1.745 RESID 459 (N): HA 4.802 4.802 4.738 0.064 RESID 459 (N): C 173.978 173.978 174.409 -0.431 RESID 459 (N): CA 53.906 53.906 54.756 -0.850 RESID 459 (N): CB 39.680 39.680 39.574 0.106 RESID 459 (N): H 8.755 8.755 8.056 0.699 RESID 460 (F): N 122.883 122.883 118.146 4.737 RESID 460 (F): HA 4.590 4.590 4.615 -0.025 RESID 460 (F): C 173.986 173.986 173.933 0.053 RESID 460 (F): CA 57.737 57.737 57.055 0.682 RESID 460 (F): CB 42.103 42.103 41.554 0.549 RESID 460 (F): H 7.585 7.585 7.860 -0.275 RESID 461 (D): HA 4.668 4.668 4.526 0.142 RESID 461 (D): C 175.420 175.420 175.411 0.009 RESID 461 (D): CA 52.128 52.128 52.008 0.120 RESID 461 (D): CB 39.880 39.880 42.924 -3.044 RESID 462 (C): N 126.268 126.268 122.794 3.474 RESID 462 (C): HA 3.866 3.866 4.304 -0.438 RESID 462 (C): C 175.322 175.322 176.526 -1.204 RESID 462 (C): CA 62.349 62.349 59.225 3.124 RESID 462 (C): CB 27.376 27.376 28.569 -1.193 RESID 462 (C): H 8.550 8.550 8.742 -0.192 RESID 463 (R): N 119.481 119.481 119.766 -0.285 RESID 463 (R): HA 3.810 3.810 3.943 -0.133 RESID 463 (R): C 178.671 178.671 178.755 -0.084 RESID 463 (R): CA 60.125 60.125 59.358 0.768 RESID 463 (R): CB 29.937 29.937 29.371 0.566 RESID 463 (R): H 8.365 8.365 8.149 0.216 RESID 464 (L): N 120.291 120.291 119.185 1.106 RESID 464 (L): HA 4.116 4.116 4.480 -0.364 RESID 464 (L): C 179.247 179.247 177.684 1.563 RESID 464 (L): CA 57.489 57.489 56.835 0.654 RESID 464 (L): CB 41.993 41.993 41.822 0.171 RESID 464 (L): H 7.805 7.805 7.564 0.241 RESID 465 (S): N 113.466 113.466 116.204 -2.738 RESID 465 (S): HA 4.251 4.251 4.290 -0.039 RESID 465 (S): C 176.518 176.518 177.060 -0.542 RESID 465 (S): CA 62.493 62.493 62.234 0.259 RESID 465 (S): CB 63.303 63.303 63.274 0.029 RESID 465 (S): H 7.802 7.802 7.496 0.306 RESID 466 (L): N 119.694 119.694 119.627 0.067 RESID 466 (L): HA 4.001 4.001 4.141 -0.140 RESID 466 (L): C 178.781 178.781 178.423 0.358 RESID 466 (L): CA 58.052 58.052 58.329 -0.277 RESID 466 (L): CB 41.918 41.918 41.518 0.400 RESID 466 (L): H 8.595 8.595 8.653 -0.058 RESID 467 (H): N 117.017 117.017 118.015 -0.998 RESID 467 (H): HA 4.422 4.422 4.144 0.278 RESID 467 (H): C 177.523 177.523 177.872 -0.349 RESID 467 (H): CA 59.525 59.525 59.655 -0.130 RESID 467 (H): CB 28.590 28.590 29.572 -0.982 RESID 467 (H): H 7.743 7.743 7.752 -0.009 RESID 468 (Q): N 118.167 118.167 117.408 0.759 RESID 468 (Q): HA 3.981 3.981 4.047 -0.066 RESID 468 (Q): C 179.384 179.384 178.460 0.924 RESID 468 (Q): CA 59.157 59.157 58.732 0.425 RESID 468 (Q): CB 28.533 28.533 29.373 -0.840 RESID 468 (Q): H 8.420 8.420 8.399 0.021 RESID 469 (V): N 120.824 120.824 119.288 1.536 RESID 469 (V): HA 3.463 3.463 3.585 -0.122 RESID 469 (V): C 177.180 177.180 177.591 -0.411 RESID 469 (V): CA 66.848 66.848 65.989 0.859 RESID 469 (V): CB 31.971 31.971 30.674 1.296 RESID 469 (V): H 8.845 8.845 7.796 1.049 RESID 470 (N): N 117.970 117.970 118.519 -0.549 RESID 470 (N): HA 4.413 4.413 4.288 0.125 RESID 470 (N): C 178.126 178.126 177.657 0.469 RESID 470 (N): CA 56.565 56.565 56.923 -0.358 RESID 470 (N): CB 38.097 38.097 38.039 0.058 RESID 470 (N): H 8.542 8.542 8.671 -0.129 RESID 471 (Q): N 118.154 118.154 118.729 -0.575 RESID 471 (Q): HA 3.966 3.966 3.989 -0.023 RESID 471 (Q): C 178.467 178.467 178.116 0.351 RESID 471 (Q): CA 58.794 58.794 58.588 0.206 RESID 471 (Q): CB 28.663 28.663 28.131 0.532 RESID 471 (Q): H 8.019 8.019 7.875 0.144 RESID 472 (A): N 121.731 121.731 122.147 -0.416 RESID 472 (A): HA 4.361 4.361 3.922 0.439 RESID 472 (A): C 180.088 180.088 179.859 0.229 RESID 472 (A): CA 54.335 54.335 55.000 -0.665 RESID 472 (A): CB 18.402 18.402 18.174 0.228 RESID 472 (A): H 7.899 7.899 8.091 -0.192 RESID 473 (M): N 116.582 116.582 118.084 -1.502 RESID 473 (M): HA 4.202 4.202 4.043 0.159 RESID 473 (M): C 177.580 177.580 179.348 -1.768 RESID 473 (M): CA 58.135 58.135 59.191 -1.056 RESID 473 (M): CB 33.074 33.074 32.712 0.362 RESID 473 (M): H 8.282 8.282 8.371 -0.089 RESID 474 (M): N 116.477 116.477 116.938 -0.461 RESID 474 (M): HA 4.367 4.367 4.228 0.139 RESID 474 (M): C 177.172 177.172 177.965 -0.793 RESID 474 (M): CA 56.718 56.718 57.916 -1.198 RESID 474 (M): CB 32.286 32.286 31.455 0.831 RESID 474 (M): H 7.767 7.767 7.959 -0.192 RESID 475 (S): N 113.601 113.601 114.665 -1.064 RESID 475 (S): HA 4.364 4.364 4.392 -0.028 RESID 475 (S): C 174.095 174.095 174.595 -0.500 RESID 475 (S): CA 59.427 59.427 59.792 -0.365 RESID 475 (S): CB 63.546 63.546 63.913 -0.367 RESID 475 (S): H 7.724 7.724 8.401 -0.677 RESID 476 (N): N 119.377 119.377 118.815 0.562 RESID 476 (N): HA 4.771 4.771 4.866 -0.095 RESID 476 (N): C 175.523 175.523 174.126 1.397 RESID 476 (N): CA 52.976 52.976 53.130 -0.154 RESID 476 (N): CB 38.831 38.831 38.721 0.110 RESID 476 (N): H 7.751 7.751 8.090 -0.339 RESID 477 (L): N 122.218 122.218 123.057 -0.839 RESID 477 (L): HA 4.229 4.229 4.575 -0.346 RESID 477 (L): C 178.368 178.368 178.054 0.314 RESID 477 (L): CA 56.784 56.784 55.826 0.958 RESID 477 (L): CB 41.917 41.917 42.554 -0.637 RESID 477 (L): H 8.473 8.473 8.306 0.167 RESID 478 (T): N 110.640 110.640 113.418 -2.778 RESID 478 (T): HA 4.305 4.305 4.145 0.160 RESID 478 (T): C 174.848 174.848 175.495 -0.647 RESID 478 (T): CA 62.686 62.686 64.276 -1.590 RESID 478 (T): CB 69.360 69.360 68.514 0.846 RESID 478 (T): H 8.094 8.094 8.103 -0.009 RESID 479 (R): N 121.396 121.396 119.689 1.707 RESID 479 (R): HA 4.350 4.350 4.574 -0.224 RESID 479 (R): C 175.894 175.894 177.090 -1.196 RESID 479 (R): CA 56.119 56.119 57.310 -1.191 RESID 479 (R): CB 30.491 30.491 31.084 -0.593 RESID 479 (R): H 7.856 7.856 7.949 -0.094 RESID 480 (Q): N 120.474 120.474 115.714 4.760 RESID 480 (Q): HA 4.344 4.344 4.384 -0.040 RESID 480 (Q): C 176.391 176.391 176.671 -0.280 RESID 480 (Q): CA 56.185 56.185 55.474 0.711 RESID 480 (Q): CB 29.389 29.389 30.312 -0.923 RESID 480 (Q): H 8.300 8.300 7.964 0.336 RESID 481 (G): N 109.316 109.316 112.483 -3.167 RESID 481 (G): C 173.483 173.483 174.561 -1.078 RESID 481 (G): CA 45.150 45.150 46.271 -1.121 RESID 481 (G): H 8.432 8.432 7.841 0.591 RESID 482 (S): N 116.049 116.049 115.671 0.378 RESID 482 (S): HA 4.809 4.809 4.864 -0.055 RESID 482 (S): CA 56.710 56.710 54.730 1.980 RESID 482 (S): CB 63.840 63.840 64.360 -0.520 RESID 482 (S): H 8.136 8.136 8.173 -0.037 RESID 483 (P): HA 4.457 4.457 4.642 -0.185 RESID 483 (P): C 176.685 176.685 175.776 0.909 RESID 483 (P): CA 64.404 64.404 63.311 1.093 RESID 483 (P): CB 31.819 31.819 31.922 -0.103 RESID 484 (D): N 116.015 116.015 117.680 -1.665 RESID 484 (D): HA 4.684 4.684 4.777 -0.093 RESID 484 (D): C 176.477 176.477 175.806 0.671 RESID 484 (D): CA 54.486 54.486 53.321 1.165 RESID 484 (D): CB 40.090 40.090 40.005 0.085 RESID 484 (D): H 8.215 8.215 8.206 0.009 RESID 485 (C): N 114.917 114.917 118.760 -3.843 RESID 485 (C): HA 4.764 4.764 4.861 -0.097 RESID 485 (C): C 172.623 172.623 173.356 -0.733 RESID 485 (C): CA 58.736 58.736 58.841 -0.105 RESID 485 (C): CB 28.711 28.711 27.358 1.353 RESID 485 (C): H 7.875 7.875 7.737 0.138 RESID 486 (V): N 122.703 122.703 121.107 1.596 RESID 486 (V): HA 4.885 4.885 4.782 0.103 RESID 486 (V): C 174.671 174.671 174.520 0.151 RESID 486 (V): CA 62.191 62.191 61.054 1.137 RESID 486 (V): CB 31.878 31.878 33.351 -1.473 RESID 486 (V): H 7.775 7.775 7.612 0.163 RESID 487 (I): N 127.073 127.073 125.324 1.749 RESID 487 (I): HA 5.020 5.020 4.743 0.277 RESID 487 (I): CA 56.763 56.763 56.869 -0.106 RESID 487 (I): CB 40.430 40.430 38.285 2.145 RESID 487 (I): H 9.441 9.441 9.117 0.324 RESID 488 (P): HA 4.798 4.798 5.022 -0.224 RESID 488 (P): C 174.156 174.156 176.414 -2.258 RESID 488 (P): CA 62.663 62.663 62.074 0.589 RESID 488 (P): CB 32.733 32.733 30.895 1.838 RESID 489 (F): N 128.443 128.443 125.357 3.086 RESID 489 (F): HA 5.295 5.295 4.700 0.595 RESID 489 (F): C 173.121 173.121 174.073 -0.952 RESID 489 (F): CA 55.966 55.966 58.516 -2.550 RESID 489 (F): CB 44.840 44.840 42.463 2.377 RESID 489 (F): H 9.412 9.412 8.169 1.243 RESID 490 (L): N 131.955 131.955 123.623 8.332 RESID 490 (L): HA 5.329 5.329 5.052 0.277 RESID 490 (L): C 172.959 172.959 174.158 -1.199 RESID 490 (L): CA 50.978 50.978 51.716 -0.738 RESID 490 (L): CB 43.677 43.677 44.777 -1.100 RESID 490 (L): H 8.632 8.632 8.067 0.565 RESID 491 (P): HA 5.309 5.309 4.747 0.562 RESID 491 (P): C 177.377 177.377 177.091 0.286 RESID 491 (P): CA 61.775 61.775 62.156 -0.381 RESID 491 (P): CB 32.699 32.699 32.978 -0.279 RESID 492 (L): N 118.486 118.486 118.509 -0.023 RESID 492 (L): HA 2.917 2.917 4.116 -1.199 RESID 492 (L): C 178.113 178.113 177.879 0.234 RESID 492 (L): CA 57.082 57.082 56.835 0.247 RESID 492 (L): CB 42.076 42.076 41.877 0.199 RESID 492 (L): H 7.964 7.964 8.349 -0.385 RESID 493 (E): N 115.754 115.754 116.932 -1.178 RESID 493 (E): HA 3.953 3.953 4.326 -0.373 RESID 493 (E): C 177.226 177.226 176.341 0.885 RESID 493 (E): CA 59.863 59.863 57.103 2.760 RESID 493 (E): CB 29.576 29.576 29.920 -0.344 RESID 493 (E): H 10.158 10.158 8.397 1.761 RESID 494 (S): N 114.896 114.896 112.274 2.622 RESID 494 (S): HA 4.887 4.887 5.137 -0.250 RESID 494 (S): C 172.574 172.574 173.045 -0.471 RESID 494 (S): CA 56.566 56.566 56.920 -0.354 RESID 494 (S): CB 65.456 65.456 66.698 -1.242 RESID 494 (S): H 8.004 8.004 7.710 0.294 RESID 495 (S): N 116.610 116.610 114.799 1.811 RESID 495 (S): HA 4.900 4.900 4.950 -0.050 RESID 495 (S): CA 55.233 55.233 55.517 -0.284 RESID 495 (S): CB 64.160 64.160 64.610 -0.450 RESID 495 (S): H 8.408 8.408 7.876 0.532 RESID 496 (P): HA 4.085 4.085 4.511 -0.426 RESID 496 (P): C 177.827 177.827 178.097 -0.270 RESID 496 (P): CA 65.064 65.064 64.918 0.146 RESID 496 (P): CB 31.532 31.532 31.980 -0.448 RESID 497 (A): N 118.439 118.439 120.983 -2.544 RESID 497 (A): HA 4.222 4.222 4.155 0.067 RESID 497 (A): C 178.406 178.406 178.368 0.038 RESID 497 (A): CA 53.478 53.478 54.236 -0.758 RESID 497 (A): CB 18.556 18.556 18.257 0.299 RESID 497 (A): H 7.847 7.847 8.090 -0.243 RESID 498 (Q): N 115.038 115.038 115.453 -0.415 RESID 498 (Q): HA 4.253 4.253 4.199 0.054 RESID 498 (Q): C 176.017 176.017 176.165 -0.148 RESID 498 (Q): CA 56.201 56.201 56.532 -0.331 RESID 498 (Q): CB 29.422 29.422 28.727 0.695 RESID 498 (Q): H 7.731 7.731 7.762 -0.031 RESID 499 (L): N 118.979 118.979 119.431 -0.452 RESID 499 (L): HA 4.456 4.456 4.500 -0.044 RESID 499 (L): C 176.893 176.893 176.600 0.293 RESID 499 (L): CA 53.915 53.915 53.717 0.198 RESID 499 (L): CB 41.798 41.798 43.012 -1.214 RESID 499 (L): H 7.309 7.309 7.579 -0.270 RESID 500 (S): N 117.969 117.969 115.349 2.620 RESID 500 (S): HA 4.476 4.476 4.361 0.115 RESID 500 (S): C 176.276 176.276 175.429 0.847 RESID 500 (S): CA 58.151 58.151 58.787 -0.636 RESID 500 (S): CB 64.215 64.215 64.105 0.110 RESID 500 (S): H 8.594 8.594 8.399 0.195 RESID 501 (S): N 119.474 119.474 116.239 3.235 RESID 501 (S): HA 4.262 4.262 4.264 -0.002 RESID 501 (S): C 176.280 176.280 175.331 0.949 RESID 501 (S): CA 61.372 61.372 60.200 1.172 RESID 501 (S): CB 62.704 62.704 63.030 -0.326 RESID 501 (S): H 9.124 9.124 8.888 0.236 RESID 502 (D): N 120.361 120.361 119.377 0.984 RESID 502 (D): HA 4.545 4.545 4.633 -0.088 RESID 502 (D): C 177.585 177.585 178.333 -0.748 RESID 502 (D): CA 56.055 56.055 56.371 -0.316 RESID 502 (D): CB 40.505 40.505 40.756 -0.251 RESID 502 (D): H 8.519 8.519 8.454 0.065 RESID 503 (T): N 116.891 116.891 117.754 -0.863 RESID 503 (T): HA 3.865 3.865 3.884 -0.019 RESID 503 (T): C 175.374 175.374 175.988 -0.614 RESID 503 (T): CA 66.725 66.725 66.389 0.336 RESID 503 (T): CB 68.424 68.424 68.608 -0.184 RESID 503 (T): H 7.943 7.943 7.759 0.184 RESID 504 (A): N 122.073 122.073 122.366 -0.293 RESID 504 (A): HA 3.913 3.913 4.045 -0.132 RESID 504 (A): C 180.589 180.589 179.195 1.394 RESID 504 (A): CA 55.519 55.519 55.041 0.478 RESID 504 (A): CB 17.798 17.798 17.969 -0.171 RESID 504 (A): H 8.339 8.339 8.070 0.269 RESID 505 (S): N 112.529 112.529 112.356 0.173 RESID 505 (S): HA 4.264 4.264 4.311 -0.047 RESID 505 (S): C 177.262 177.262 176.102 1.160 RESID 505 (S): CA 61.102 61.102 60.146 0.956 RESID 505 (S): CB 62.834 62.834 63.178 -0.345 RESID 505 (S): H 8.028 8.028 7.935 0.093 RESID 506 (L): N 122.315 122.315 121.395 0.920 RESID 506 (L): HA 4.179 4.179 4.167 0.012 RESID 506 (L): C 178.247 178.247 178.094 0.153 RESID 506 (L): CA 57.170 57.170 57.219 -0.049 RESID 506 (L): CB 42.410 42.410 42.761 -0.351 RESID 506 (L): H 7.914 7.914 7.805 0.109 RESID 507 (L): N 113.786 113.786 112.534 1.252 RESID 507 (L): HA 4.388 4.388 4.770 -0.382 RESID 507 (L): C 176.983 176.983 175.964 1.019 RESID 507 (L): CA 53.773 53.773 53.091 0.682 RESID 507 (L): CB 41.377 41.377 41.227 0.150 RESID 507 (L): H 7.535 7.535 8.216 -0.681 RESID 508 (S): N 114.943 114.943 116.897 -1.954 RESID 508 (S): HA 4.172 4.172 4.217 -0.045 RESID 508 (S): C 175.612 175.612 175.419 0.193 RESID 508 (S): CA 60.682 60.682 60.118 0.564 RESID 508 (S): CB 63.232 63.232 62.582 0.650 RESID 508 (S): H 7.294 7.294 7.349 -0.055 RESID 509 (G): N 112.678 112.678 114.769 -2.091 RESID 509 (G): C 173.877 173.877 173.806 0.071 RESID 509 (G): CA 45.151 45.151 44.723 0.428 RESID 509 (G): H 8.852 8.852 8.254 0.598 RESID 510 (L): N 119.823 119.823 124.196 -4.373 RESID 510 (L): HA 4.765 4.765 4.052 0.713 RESID 510 (L): C 177.267 177.267 177.238 0.029 RESID 510 (L): CA 53.729 53.729 54.955 -1.226 RESID 510 (L): CB 42.739 42.739 42.236 0.503 RESID 510 (L): H 7.665 7.665 7.722 -0.057 RESID 511 (V): N 125.049 125.049 123.709 1.340 RESID 511 (V): HA 3.855 3.855 3.786 0.069 RESID 511 (V): C 174.073 174.073 175.488 -1.415 RESID 511 (V): CA 63.436 63.436 63.187 0.249 RESID 511 (V): CB 31.604 31.604 30.420 1.184 RESID 511 (V): H 8.984 8.984 8.504 0.480 RESID 512 (R): N 122.701 122.701 126.254 -3.553 RESID 512 (R): HA 4.843 4.843 4.393 0.450 RESID 512 (R): C 176.203 176.203 175.636 0.567 RESID 512 (R): CA 54.550 54.550 55.890 -1.340 RESID 512 (R): CB 32.540 32.540 30.775 1.765 RESID 512 (R): H 8.019 8.019 7.932 0.087 RESID 513 (L): N 123.391 123.391 128.571 -5.180 RESID 513 (L): HA 4.516 4.516 4.498 0.018 RESID 513 (L): C 173.815 173.815 174.933 -1.118 RESID 513 (L): CA 53.633 53.633 53.929 -0.296 RESID 513 (L): CB 44.462 44.462 43.474 0.988 RESID 513 (L): H 8.517 8.517 8.406 0.111 RESID 514 (D): N 122.790 122.790 120.195 2.595 RESID 514 (D): HA 4.848 4.848 4.699 0.149 RESID 514 (D): C 176.629 176.629 175.769 0.860 RESID 514 (D): CA 52.123 52.123 52.321 -0.197 RESID 514 (D): CB 41.785 41.785 44.588 -2.803 RESID 514 (D): H 8.688 8.688 8.084 0.604 RESID 515 (E): N 128.436 128.436 120.408 8.028 RESID 515 (E): HA 2.750 2.750 3.780 -1.030 RESID 515 (E): C 176.209 176.209 176.988 -0.779 RESID 515 (E): CA 56.896 56.896 58.048 -1.152 RESID 515 (E): CB 30.960 30.960 29.885 1.075 RESID 515 (E): H 8.598 8.598 8.086 0.512 RESID 516 (H): N 110.701 110.701 113.041 -2.340 RESID 516 (H): HA 4.081 4.081 4.687 -0.606 RESID 516 (H): C 175.565 175.565 174.389 1.176 RESID 516 (H): CA 56.858 56.858 54.340 2.518 RESID 516 (H): CB 27.897 27.897 29.679 -1.782 RESID 516 (H): H 8.553 8.553 7.665 0.888 RESID 517 (S): N 112.045 112.045 115.566 -3.521 RESID 517 (S): HA 4.308 4.308 4.606 -0.298 RESID 517 (S): C 177.157 177.157 175.430 1.727 RESID 517 (S): CA 58.186 58.186 56.336 1.850 RESID 517 (S): CB 63.986 63.986 63.836 0.150 RESID 517 (S): H 7.512 7.512 7.279 0.233 RESID 518 (Q): N 127.884 127.884 127.147 0.737 RESID 518 (Q): HA 4.297 4.297 4.375 -0.078 RESID 518 (Q): C 177.235 177.235 175.703 1.532 RESID 518 (Q): CA 58.422 58.422 57.631 0.791 RESID 518 (Q): CB 28.735 28.735 28.370 0.365 RESID 518 (Q): H 9.310 9.310 9.144 0.166 RESID 519 (I): N 111.667 111.667 118.651 -6.984 RESID 519 (I): HA 4.798 4.798 4.314 0.484 RESID 519 (I): C 175.253 175.253 176.576 -1.323 RESID 519 (I): CA 60.200 60.200 60.674 -0.474 RESID 519 (I): CB 38.015 38.015 39.888 -1.873 RESID 519 (I): H 7.921 7.921 7.718 0.203 RESID 520 (F): N 121.682 121.682 123.058 -1.376 RESID 520 (F): HA 4.072 4.072 3.935 0.137 RESID 520 (F): C 175.723 175.723 176.163 -0.440 RESID 520 (F): CA 61.984 61.984 61.468 0.516 RESID 520 (F): CB 39.425 39.425 38.347 1.078 RESID 520 (F): H 7.367 7.367 8.560 -1.193 RESID 521 (A): N 118.619 118.619 122.032 -3.413 RESID 521 (A): HA 3.617 3.617 3.477 0.140 RESID 521 (A): C 180.586 180.586 179.501 1.085 RESID 521 (A): CA 55.880 55.880 55.051 0.829 RESID 521 (A): CB 17.752 17.752 17.912 -0.160 RESID 521 (A): H 8.944 8.944 8.430 0.514 RESID 522 (R): N 119.417 119.417 117.106 2.311 RESID 522 (R): HA 4.070 4.070 4.101 -0.031 RESID 522 (R): C 178.525 178.525 177.921 0.604 RESID 522 (R): CA 58.514 58.514 58.312 0.202 RESID 522 (R): CB 29.929 29.929 29.773 0.156 RESID 522 (R): H 7.688 7.688 8.287 -0.599 RESID 523 (K): N 120.201 120.201 118.531 1.670 RESID 523 (K): HA 3.998 3.998 4.093 -0.095 RESID 523 (K): C 180.766 180.766 178.542 2.224 RESID 523 (K): CA 59.113 59.113 58.010 1.103 RESID 523 (K): CB 31.681 31.681 32.420 -0.739 RESID 523 (K): H 8.144 8.144 7.500 0.644 RESID 524 (V): N 122.946 122.946 119.854 3.092 RESID 524 (V): HA 3.206 3.206 3.662 -0.456 RESID 524 (V): C 177.447 177.447 176.715 0.732 RESID 524 (V): CA 67.707 67.707 65.501 2.206 RESID 524 (V): CB 31.564 31.564 31.635 -0.071 RESID 524 (V): H 8.499 8.499 8.229 0.270 RESID 525 (A): N 121.366 121.366 120.464 0.902 RESID 525 (A): HA 4.059 4.059 4.114 -0.055 RESID 525 (A): C 179.495 179.495 178.771 0.724 RESID 525 (A): CA 54.805 54.805 54.499 0.306 RESID 525 (A): CB 17.868 17.868 18.228 -0.360 RESID 525 (A): H 7.531 7.531 8.265 -0.734 RESID 526 (N): N 112.552 112.552 115.664 -3.112 RESID 526 (N): HA 4.485 4.485 4.598 -0.113 RESID 526 (N): C 176.029 176.029 177.614 -1.585 RESID 526 (N): CA 54.791 54.791 55.748 -0.957 RESID 526 (N): CB 39.349 39.349 38.196 1.153 RESID 526 (N): H 7.811 7.811 7.494 0.317 RESID 527 (T): N 116.217 116.217 116.178 0.039 RESID 527 (T): HA 3.811 3.811 3.760 0.051 RESID 527 (T): C 174.620 174.620 175.819 -1.199 RESID 527 (T): CA 65.862 65.862 64.754 1.108 RESID 527 (T): CB 69.388 69.388 68.759 0.629 RESID 527 (T): H 7.710 7.710 7.499 0.211 RESID 528 (F): N 119.741 119.741 122.296 -2.555 RESID 528 (F): HA 4.222 4.222 4.625 -0.403 RESID 528 (F): C 174.476 174.476 175.053 -0.577 RESID 528 (F): CA 56.401 56.401 56.739 -0.338 RESID 528 (F): CB 37.728 37.728 36.499 1.229 RESID 528 (F): H 7.733 7.733 8.149 -0.416 RESID 529 (K): N 119.379 119.379 121.738 -2.359 RESID 529 (K): HA 4.604 4.604 4.482 0.122 RESID 529 (K): C 176.161 176.161 176.097 0.064 RESID 529 (K): CA 54.778 54.778 56.160 -1.382 RESID 529 (K): CB 32.836 32.836 32.013 0.823 RESID 529 (K): H 7.092 7.092 7.373 -0.281 RESID 530 (P): HA 4.332 4.332 4.352 -0.020 RESID 530 (P): C 178.716 178.716 177.378 1.338 RESID 530 (P): CA 66.015 66.015 65.526 0.489 RESID 530 (P): CB 32.163 32.163 31.733 0.430 RESID 531 (H): N 114.389 114.389 114.654 -0.265 RESID 531 (H): HA 4.511 4.511 4.537 -0.026 RESID 531 (H): C 177.418 177.418 175.304 2.114 RESID 531 (H): CA 58.915 58.915 57.543 1.372 RESID 531 (H): CB 28.954 28.954 28.695 0.259 RESID 531 (H): H 8.886 8.886 8.684 0.202 RESID 532 (R): N 120.008 120.008 118.723 1.285 RESID 532 (R): HA 4.275 4.275 4.120 0.155 RESID 532 (R): C 178.359 178.359 177.573 0.786 RESID 532 (R): CA 57.885 57.885 56.724 1.161 RESID 532 (R): CB 30.175 30.175 30.909 -0.734 RESID 532 (R): H 7.484 7.484 7.085 0.399 RESID 533 (L): N 119.739 119.739 121.197 -1.458 RESID 533 (L): HA 4.155 4.155 4.021 0.134 RESID 533 (L): C 179.339 179.339 178.510 0.829 RESID 533 (L): CA 57.764 57.764 58.052 -0.288 RESID 533 (L): CB 40.910 40.910 40.946 -0.036 RESID 533 (L): H 7.914 7.914 7.933 -0.019 RESID 534 (Q): N 118.297 118.297 118.675 -0.378 RESID 534 (Q): HA 4.063 4.063 3.912 0.151 RESID 534 (Q): C 178.342 178.342 177.804 0.538 RESID 534 (Q): CA 58.353 58.353 58.865 -0.512 RESID 534 (Q): CB 28.372 28.372 28.179 0.193 RESID 534 (Q): H 8.500 8.500 7.810 0.690 RESID 535 (A): N 122.656 122.656 118.923 3.733 RESID 535 (A): HA 4.228 4.228 4.123 0.105 RESID 535 (A): C 180.402 180.402 178.191 2.211 RESID 535 (A): CA 54.676 54.676 53.379 1.298 RESID 535 (A): CB 18.251 18.251 18.090 0.161 RESID 535 (A): H 7.927 7.927 7.636 0.291 RESID 536 (R): N 118.026 118.026 116.520 1.506 RESID 536 (R): HA 4.222 4.222 3.914 0.308 RESID 536 (R): C 178.212 178.212 177.026 1.186 RESID 536 (R): CA 57.615 57.615 56.764 0.851 RESID 536 (R): CB 28.892 28.892 30.391 -1.499 RESID 536 (R): H 7.999 7.999 7.459 0.540 RESID 537 (K): N 121.601 121.601 118.211 3.390 RESID 537 (K): HA 3.203 3.203 3.270 -0.067 RESID 537 (K): C 177.673 177.673 176.938 0.735 RESID 537 (K): CA 58.975 58.975 57.693 1.282 RESID 537 (K): CB 32.123 32.123 32.023 0.100 RESID 537 (K): H 8.030 8.030 7.617 0.413 RESID 538 (A): N 121.203 121.203 122.183 -0.980 RESID 538 (A): HA 4.118 4.118 4.011 0.107 RESID 538 (A): C 180.306 180.306 178.547 1.759 RESID 538 (A): CA 54.621 54.621 54.643 -0.022 RESID 538 (A): CB 18.087 18.087 18.002 0.085 RESID 538 (A): H 8.129 8.129 7.270 0.859 RESID 539 (M): N 117.981 117.981 114.204 3.777 RESID 539 (M): HA 4.247 4.247 4.440 -0.193 RESID 539 (M): C 177.675 177.675 177.321 0.354 RESID 539 (M): CA 57.837 57.837 57.300 0.537 RESID 539 (M): CB 32.607 32.607 33.148 -0.541 RESID 539 (M): H 7.821 7.821 7.111 0.710 RESID 540 (W): N 122.038 122.038 120.291 1.747 RESID 540 (W): HA 4.392 4.392 4.628 -0.236 RESID 540 (W): C 177.624 177.624 178.239 -0.615 RESID 540 (W): CA 60.142 60.142 57.253 2.889 RESID 540 (W): CB 28.595 28.595 28.274 0.321 RESID 540 (W): H 7.884 7.884 6.931 0.953 RESID 541 (R): N 119.798 119.798 118.663 1.135 RESID 541 (R): HA 3.493 3.493 4.169 -0.676 RESID 541 (R): C 177.930 177.930 177.581 0.349 RESID 541 (R): CA 58.114 58.114 59.114 -1.000 RESID 541 (R): CB 30.185 30.185 29.651 0.534 RESID 541 (R): H 8.418 8.418 7.815 0.603 RESID 542 (K): N 119.514 119.514 120.071 -0.557 RESID 542 (K): HA 4.062 4.062 4.125 -0.063 RESID 542 (K): C 178.340 178.340 179.273 -0.933 RESID 542 (K): CA 58.531 58.531 58.913 -0.382 RESID 542 (K): CB 32.362 32.362 31.623 0.739 RESID 542 (K): H 7.761 7.761 7.502 0.259 RESID 543 (E): N 119.434 119.434 118.841 0.593 RESID 543 (E): HA 4.037 4.037 4.116 -0.079 RESID 543 (E): C 178.129 178.129 178.230 -0.101 RESID 543 (E): CA 58.090 58.090 58.811 -0.721 RESID 543 (E): CB 29.169 29.169 29.032 0.137 RESID 543 (E): H 7.951 7.951 8.225 -0.274 RESID 544 (Q): N 118.371 118.371 117.622 0.749 RESID 544 (Q): HA 3.836 3.836 4.298 -0.462 RESID 544 (Q): C 177.303 177.303 176.668 0.635 RESID 544 (Q): CA 57.026 57.026 56.701 0.325 RESID 544 (Q): CB 28.677 28.677 29.066 -0.389 RESID 544 (Q): H 8.034 8.034 7.515 0.519 N HA C CA CB H RESID 388 (S): -0.654 -0.062 0.384 0.053 0.187 0.125 RESID 389 (S): 1.620 0.033 0.586 -0.040 0.529 0.869 RESID 390 (S): -1.534 0.120 0.264 -0.188 0.002 0.067 RESID 391 (E): 1.647 -0.157 1.064 0.935 -1.094 -0.335 RESID 392 (Q): 0.924 0.093 0.383 0.803 -1.108 0.095 RESID 393 (K): -0.116 0.317 -1.511 -0.836 0.941 -0.158 RESID 394 (F): 0.480 0.244 0.228 0.027 0.389 -0.359 RESID 395 (Y): 6.561 0.060 -0.831 -0.307 -1.212 0.677 RESID 396 (N): 2.255 -0.191 1.639 1.423 -1.581 -0.207 RESID 397 (F): -4.770 0.737 -1.281 -1.224 0.187 -0.250 RESID 398 (V): -5.880 0.499 -1.339 -1.987 0.716 -0.262 RESID 399 (I): -3.000 0.141 -0.549 -0.933 0.144 0.867 RESID 400 (L): 4.703 0.576 0.515 1.109 1.084 1.375 RESID 401 (H): -3.375 0.937 0.649 -0.657 2.239 0.908 RESID 402 (A): 1.708 0.237 4.353 -0.512 -0.787 0.676 RESID 403 (R): 13.452 -0.213 1.767 3.154 -0.393 1.446 RESID 404 (A): 0.213 -0.256 1.175 1.609 0.621 0.784 RESID 405 (D): -5.862 0.136 1.008 -0.687 1.415 -0.528 RESID 406 (E): 0.908 -0.754 -1.019 0.195 -0.138 -0.602 RESID 407 (H): -4.070 0.020 0.098 0.698 -0.399 0.103 RESID 408 (I): 0.336 0.165 -1.158 0.745 1.195 -0.635 RESID 409 (A): -1.366 -0.230 -1.145 0.597 0.256 0.192 RESID 410 (L): -2.256 -0.027 -0.621 0.192 0.257 -0.472 RESID 411 (R): 2.723 -0.135 1.430 0.837 -1.356 -0.260 RESID 412 (V): -0.864 -0.305 -0.892 0.871 -0.177 0.551 RESID 413 (R): 1.490 -0.316 -1.399 0.914 0.134 -0.094 RESID 414 (E): -2.417 -0.131 -0.699 0.256 -0.054 0.178 RESID 415 (K): 2.704 0.086 -1.495 0.182 0.843 0.467 RESID 416 (L): -0.826 -0.280 1.186 0.360 -0.560 -0.216 RESID 417 (E): 0.611 -0.029 4.580 0.967 -0.692 -0.245 RESID 418 (A): 4.337 -0.142 2.312 1.382 -1.562 0.790 RESID 419 (L): 2.155 -0.378 -1.215 -0.731 -1.790 -0.370 RESID 420 (G): -0.713 ----- -0.003 -0.594 ----- -0.347 RESID 421 (V): -0.120 0.309 ----- -2.035 -2.324 -0.161 RESID 422 (P): ----- -0.284 -0.364 0.227 0.394 ----- RESID 423 (D): -6.063 -0.086 -2.274 -1.177 -1.532 0.021 RESID 424 (G): -3.218 ----- 0.701 -2.100 ----- 0.234 RESID 425 (A): -2.369 0.106 1.847 -1.177 2.485 0.227 RESID 426 (T): -1.818 0.261 -0.172 -1.184 -0.192 0.181 RESID 427 (F): -6.576 -0.406 -2.387 2.725 0.437 0.366 RESID 428 (C): 2.202 -1.050 -0.308 0.531 -3.678 -0.901 RESID 429 (E): 4.631 0.264 -0.888 -0.199 -0.172 0.249 RESID 430 (D): -4.140 -0.083 0.507 -0.936 2.340 -0.725 RESID 431 (F): -3.015 -0.252 -0.801 -0.419 -1.894 -0.534 RESID 432 (Q): 2.528 0.116 -0.433 -0.745 -0.607 -0.354 RESID 433 (V): 5.718 -0.219 0.329 2.715 -0.791 0.409 RESID 434 (H): 5.568 0.015 -1.145 -0.018 -0.803 0.960 RESID 435 (G): 1.259 ----- -0.830 0.114 ----- 0.541 RESID 436 (R): -0.984 -0.225 1.162 1.114 0.070 0.292 RESID 437 (G): 1.150 ----- -0.325 0.088 ----- 0.085 RESID 438 (E): 0.150 0.089 0.452 -0.883 0.128 -0.131 RESID 439 (L): 5.756 -0.347 0.686 1.351 -0.629 0.663 RESID 440 (S): -0.635 -0.119 0.494 -0.537 0.896 0.546 RESID 441 (C): ----- -0.732 ----- -2.362 ----- ----- RESID 442 (L): ----- -0.560 0.091 0.022 -0.762 ----- RESID 443 (Q): 2.345 -0.714 0.190 1.969 0.807 0.429 RESID 444 (D): -2.557 -0.211 1.792 0.970 0.341 -0.071 RESID 445 (A): -0.396 -0.607 0.348 1.211 -2.092 0.223 RESID 446 (I): -0.989 -0.343 1.718 0.435 -1.014 0.006 RESID 447 (D): -0.898 -0.320 0.499 0.153 -0.206 0.799 RESID 448 (H): -6.607 0.580 -3.515 -1.525 -1.958 -0.102 RESID 449 (S): -0.673 0.845 -0.495 -1.115 2.229 -0.915 RESID 450 (A): -5.386 0.115 0.020 -0.248 -0.316 -0.534 RESID 451 (F): -1.621 0.328 -0.310 0.564 1.703 -0.858 RESID 452 (I): -0.017 0.336 -1.362 -1.329 1.551 0.258 RESID 453 (I): -1.436 0.398 -0.197 -1.217 -0.744 0.918 RESID 454 (L): -2.959 -0.081 -2.175 -0.652 0.625 -0.293 RESID 455 (L): -1.147 0.134 -2.343 0.364 0.513 -0.839 RESID 456 (L): 1.289 -0.378 -1.494 0.787 1.471 0.005 RESID 457 (T): 1.537 -0.114 0.405 0.215 0.884 -0.929 RESID 458 (S): -3.709 0.250 -0.648 0.011 0.108 0.344 RESID 459 (N): -1.745 0.064 -0.431 -0.850 0.106 0.699 RESID 460 (F): 4.737 -0.025 0.053 0.682 0.549 -0.275 RESID 461 (D): ----- 0.142 0.009 0.120 -3.044 ----- RESID 462 (C): 3.474 -0.438 -1.204 3.124 -1.193 -0.192 RESID 463 (R): -0.285 -0.133 -0.084 0.768 0.566 0.216 RESID 464 (L): 1.106 -0.364 1.563 0.654 0.171 0.241 RESID 465 (S): -2.738 -0.039 -0.542 0.259 0.029 0.306 RESID 466 (L): 0.067 -0.140 0.358 -0.277 0.400 -0.058 RESID 467 (H): -0.998 0.278 -0.349 -0.130 -0.982 -0.009 RESID 468 (Q): 0.759 -0.066 0.924 0.425 -0.840 0.021 RESID 469 (V): 1.536 -0.122 -0.411 0.859 1.296 1.049 RESID 470 (N): -0.549 0.125 0.469 -0.358 0.058 -0.129 RESID 471 (Q): -0.575 -0.023 0.351 0.206 0.532 0.144 RESID 472 (A): -0.416 0.439 0.229 -0.665 0.228 -0.192 RESID 473 (M): -1.502 0.159 -1.768 -1.056 0.362 -0.089 RESID 474 (M): -0.461 0.139 -0.793 -1.198 0.831 -0.192 RESID 475 (S): -1.064 -0.028 -0.500 -0.365 -0.367 -0.677 RESID 476 (N): 0.562 -0.095 1.397 -0.154 0.110 -0.339 RESID 477 (L): -0.839 -0.346 0.314 0.958 -0.637 0.167 RESID 478 (T): -2.778 0.160 -0.647 -1.590 0.846 -0.009 RESID 479 (R): 1.707 -0.224 -1.196 -1.191 -0.593 -0.094 RESID 480 (Q): 4.760 -0.040 -0.280 0.711 -0.923 0.336 RESID 481 (G): -3.167 ----- -1.078 -1.121 ----- 0.591 RESID 482 (S): 0.378 -0.055 ----- 1.980 -0.520 -0.037 RESID 483 (P): ----- -0.185 0.909 1.093 -0.103 ----- RESID 484 (D): -1.665 -0.093 0.671 1.165 0.085 0.009 RESID 485 (C): -3.843 -0.097 -0.733 -0.105 1.353 0.138 RESID 486 (V): 1.596 0.103 0.151 1.137 -1.473 0.163 RESID 487 (I): 1.749 0.277 ----- -0.106 2.145 0.324 RESID 488 (P): ----- -0.224 -2.258 0.589 1.838 ----- RESID 489 (F): 3.086 0.595 -0.952 -2.550 2.377 1.243 RESID 490 (L): 8.332 0.277 -1.199 -0.738 -1.100 0.565 RESID 491 (P): ----- 0.562 0.286 -0.381 -0.279 ----- RESID 492 (L): -0.023 -1.199 0.234 0.247 0.199 -0.385 RESID 493 (E): -1.178 -0.373 0.885 2.760 -0.344 1.761 RESID 494 (S): 2.622 -0.250 -0.471 -0.354 -1.242 0.294 RESID 495 (S): 1.811 -0.050 ----- -0.284 -0.450 0.532 RESID 496 (P): ----- -0.426 -0.270 0.146 -0.448 ----- RESID 497 (A): -2.544 0.067 0.038 -0.758 0.299 -0.243 RESID 498 (Q): -0.415 0.054 -0.148 -0.331 0.695 -0.031 RESID 499 (L): -0.452 -0.044 0.293 0.198 -1.214 -0.270 RESID 500 (S): 2.620 0.115 0.847 -0.636 0.110 0.195 RESID 501 (S): 3.235 -0.002 0.949 1.172 -0.326 0.236 RESID 502 (D): 0.984 -0.088 -0.748 -0.316 -0.251 0.065 RESID 503 (T): -0.863 -0.019 -0.614 0.336 -0.184 0.184 RESID 504 (A): -0.293 -0.132 1.394 0.478 -0.171 0.269 RESID 505 (S): 0.173 -0.047 1.160 0.956 -0.345 0.093 RESID 506 (L): 0.920 0.012 0.153 -0.049 -0.351 0.109 RESID 507 (L): 1.252 -0.382 1.019 0.682 0.150 -0.681 RESID 508 (S): -1.954 -0.045 0.193 0.564 0.650 -0.055 RESID 509 (G): -2.091 ----- 0.071 0.428 ----- 0.598 RESID 510 (L): -4.373 0.713 0.029 -1.226 0.503 -0.057 RESID 511 (V): 1.340 0.069 -1.415 0.249 1.184 0.480 RESID 512 (R): -3.553 0.450 0.567 -1.340 1.765 0.087 RESID 513 (L): -5.180 0.018 -1.118 -0.296 0.988 0.111 RESID 514 (D): 2.595 0.149 0.860 -0.197 -2.803 0.604 RESID 515 (E): 8.028 -1.030 -0.779 -1.152 1.075 0.512 RESID 516 (H): -2.340 -0.606 1.176 2.518 -1.782 0.888 RESID 517 (S): -3.521 -0.298 1.727 1.850 0.150 0.233 RESID 518 (Q): 0.737 -0.078 1.532 0.791 0.365 0.166 RESID 519 (I): -6.984 0.484 -1.323 -0.474 -1.873 0.203 RESID 520 (F): -1.376 0.137 -0.440 0.516 1.078 -1.193 RESID 521 (A): -3.413 0.140 1.085 0.829 -0.160 0.514 RESID 522 (R): 2.311 -0.031 0.604 0.202 0.156 -0.599 RESID 523 (K): 1.670 -0.095 2.224 1.103 -0.739 0.644 RESID 524 (V): 3.092 -0.456 0.732 2.206 -0.071 0.270 RESID 525 (A): 0.902 -0.055 0.724 0.306 -0.360 -0.734 RESID 526 (N): -3.112 -0.113 -1.585 -0.957 1.153 0.317 RESID 527 (T): 0.039 0.051 -1.199 1.108 0.629 0.211 RESID 528 (F): -2.555 -0.403 -0.577 -0.338 1.229 -0.416 RESID 529 (K): -2.359 0.122 0.064 -1.382 0.823 -0.281 RESID 530 (P): ----- -0.020 1.338 0.489 0.430 ----- RESID 531 (H): -0.265 -0.026 2.114 1.372 0.259 0.202 RESID 532 (R): 1.285 0.155 0.786 1.161 -0.734 0.399 RESID 533 (L): -1.458 0.134 0.829 -0.288 -0.036 -0.019 RESID 534 (Q): -0.378 0.151 0.538 -0.512 0.193 0.690 RESID 535 (A): 3.733 0.105 2.211 1.298 0.161 0.291 RESID 536 (R): 1.506 0.308 1.186 0.851 -1.499 0.540 RESID 537 (K): 3.390 -0.067 0.735 1.282 0.100 0.413 RESID 538 (A): -0.980 0.107 1.759 -0.022 0.085 0.859 RESID 539 (M): 3.777 -0.193 0.354 0.537 -0.541 0.710 RESID 540 (W): 1.747 -0.236 -0.615 2.889 0.321 0.953 RESID 541 (R): 1.135 -0.676 0.349 -1.000 0.534 0.603 RESID 542 (K): -0.557 -0.063 -0.933 -0.382 0.739 0.259 RESID 543 (E): 0.593 -0.079 -0.101 -0.721 0.137 -0.274 RESID 544 (Q): 0.749 -0.462 0.635 0.325 -0.389 0.519 DATA CS_STAT_INFO N RMS: 3.046 ppm Count: 149 Average Difference: -0.001 +/- 3.057 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 164 Average Difference: 0.029 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.174 ppm Count: 153 Average Difference: -0.063 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 158 Average Difference: -0.145 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 151 Average Difference: 0.019 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 149 Average Difference: -0.136 +/- 0.505 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 120.962 3.184 RESID 387 (E): HA 4.439 4.439 4.609 -0.170 RESID 387 (E): C 176.100 176.100 176.023 0.077 RESID 387 (E): CA 56.420 56.420 55.518 0.902 RESID 387 (E): CB 30.366 30.366 31.619 -1.253 RESID 387 (E): H 8.902 8.902 8.450 0.452 RESID 388 (S): N 117.607 117.607 114.696 2.911 RESID 388 (S): HA 4.503 4.503 4.465 0.038 RESID 388 (S): C 174.684 174.684 174.621 0.063 RESID 388 (S): CA 58.374 58.374 59.284 -0.910 RESID 388 (S): CB 63.849 63.849 63.079 0.770 RESID 388 (S): H 8.613 8.613 8.532 0.081 RESID 389 (S): N 117.752 117.752 113.648 4.104 RESID 389 (S): HA 4.511 4.511 4.579 -0.068 RESID 389 (S): C 174.805 174.805 173.656 1.149 RESID 389 (S): CA 58.504 58.504 57.510 0.994 RESID 389 (S): CB 63.758 63.758 64.017 -0.259 RESID 389 (S): H 8.508 8.508 7.827 0.681 RESID 390 (S): N 117.479 117.479 118.712 -1.233 RESID 390 (S): HA 4.469 4.469 4.556 -0.087 RESID 390 (S): C 174.484 174.484 175.009 -0.525 RESID 390 (S): CA 58.619 58.619 57.889 0.730 RESID 390 (S): CB 63.764 63.764 63.272 0.492 RESID 390 (S): H 8.398 8.398 7.563 0.835 RESID 391 (E): N 122.274 122.274 126.277 -4.003 RESID 391 (E): HA 4.309 4.309 4.321 -0.012 RESID 391 (E): C 176.260 176.260 176.050 0.210 RESID 391 (E): CA 56.530 56.530 55.856 0.674 RESID 391 (E): CB 30.322 30.322 30.234 0.088 RESID 391 (E): H 8.305 8.305 8.389 -0.084 RESID 392 (Q): N 121.310 121.310 119.496 1.814 RESID 392 (Q): HA 4.315 4.315 4.392 -0.077 RESID 392 (Q): C 175.092 175.092 175.696 -0.604 RESID 392 (Q): CA 55.606 55.606 55.072 0.534 RESID 392 (Q): CB 29.730 29.730 30.660 -0.930 RESID 392 (Q): H 8.355 8.355 8.395 -0.040 RESID 393 (K): N 123.136 123.136 124.245 -1.109 RESID 393 (K): HA 4.156 4.156 4.100 0.056 RESID 393 (K): C 173.491 173.491 175.601 -2.110 RESID 393 (K): CA 55.798 55.798 56.619 -0.821 RESID 393 (K): CB 33.717 33.717 33.054 0.663 RESID 393 (K): H 8.124 8.124 8.404 -0.280 RESID 394 (F): N 121.590 121.590 124.317 -2.727 RESID 394 (F): HA 4.305 4.305 4.668 -0.363 RESID 394 (F): C 174.274 174.274 174.795 -0.521 RESID 394 (F): CA 56.506 56.506 57.520 -1.014 RESID 394 (F): CB 41.095 41.095 39.192 1.903 RESID 394 (F): H 7.698 7.698 8.651 -0.953 RESID 395 (Y): N 125.520 125.520 127.006 -1.486 RESID 395 (Y): HA 4.599 4.599 4.764 -0.165 RESID 395 (Y): C 175.771 175.771 176.042 -0.271 RESID 395 (Y): CA 56.834 56.834 55.648 1.186 RESID 395 (Y): CB 39.240 39.240 39.958 -0.718 RESID 395 (Y): H 8.392 8.392 8.253 0.139 RESID 396 (N): N 119.959 119.959 120.238 -0.279 RESID 396 (N): HA 4.844 4.844 5.019 -0.175 RESID 396 (N): C 175.695 175.695 173.592 2.103 RESID 396 (N): CA 55.267 55.267 53.397 1.870 RESID 396 (N): CB 38.726 38.726 40.936 -2.210 RESID 396 (N): H 8.698 8.698 9.102 -0.404 RESID 397 (F): N 108.003 108.003 112.019 -4.016 RESID 397 (F): HA 5.835 5.835 5.062 0.773 RESID 397 (F): C 171.769 171.769 172.655 -0.886 RESID 397 (F): CA 55.640 55.640 56.362 -0.722 RESID 397 (F): CB 41.175 41.175 40.467 0.708 RESID 397 (F): H 6.945 6.945 7.501 -0.556 RESID 398 (V): N 116.859 116.859 120.422 -3.563 RESID 398 (V): HA 4.632 4.632 4.349 0.283 RESID 398 (V): C 173.392 173.392 175.940 -2.548 RESID 398 (V): CA 58.524 58.524 60.961 -2.437 RESID 398 (V): CB 34.191 34.191 32.908 1.283 RESID 398 (V): H 8.248 8.248 8.635 -0.387 RESID 399 (I): N 126.593 126.593 129.824 -3.231 RESID 399 (I): HA 4.669 4.669 4.293 0.376 RESID 399 (I): C 174.745 174.745 176.336 -1.591 RESID 399 (I): CA 60.413 60.413 61.351 -0.938 RESID 399 (I): CB 39.068 39.068 37.050 2.018 RESID 399 (I): H 8.813 8.813 8.701 0.112 RESID 400 (L): N 131.458 131.458 131.152 0.306 RESID 400 (L): HA 5.461 5.461 4.774 0.687 RESID 400 (L): C 175.546 175.546 174.649 0.897 RESID 400 (L): CA 54.141 54.141 54.068 0.073 RESID 400 (L): CB 42.434 42.434 40.664 1.770 RESID 400 (L): H 9.646 9.646 8.988 0.658 RESID 401 (H): N 115.280 115.280 122.900 -7.620 RESID 401 (H): HA 5.315 5.315 4.061 1.254 RESID 401 (H): C 173.824 173.824 173.110 0.714 RESID 401 (H): CA 53.036 53.036 53.374 -0.338 RESID 401 (H): CB 34.520 34.520 31.867 2.653 RESID 401 (H): H 7.941 7.941 8.635 -0.694 RESID 402 (A): N 124.127 124.127 120.961 3.166 RESID 402 (A): HA 4.716 4.716 4.581 0.135 RESID 402 (A): C 181.612 181.612 177.104 4.508 RESID 402 (A): CA 51.171 51.171 51.081 0.090 RESID 402 (A): CB 19.500 19.500 20.336 -0.836 RESID 402 (A): H 9.537 9.537 8.681 0.856 RESID 403 (R): N 131.985 131.985 118.758 13.227 RESID 403 (R): HA 4.060 4.060 4.258 -0.198 RESID 403 (R): C 178.742 178.742 176.669 2.073 RESID 403 (R): CA 60.863 60.863 57.280 3.583 RESID 403 (R): CB 29.463 29.463 30.439 -0.976 RESID 403 (R): H 10.351 10.351 8.813 1.538 RESID 404 (A): N 119.191 119.191 119.511 -0.320 RESID 404 (A): HA 4.234 4.234 4.587 -0.353 RESID 404 (A): C 177.719 177.719 176.455 1.264 RESID 404 (A): CA 54.034 54.034 52.232 1.802 RESID 404 (A): CB 18.781 18.781 18.642 0.139 RESID 404 (A): H 8.993 8.993 8.354 0.639 RESID 405 (D): N 113.590 113.590 119.840 -6.250 RESID 405 (D): HA 4.993 4.993 4.849 0.144 RESID 405 (D): C 176.722 176.722 175.738 0.984 RESID 405 (D): CA 53.385 53.385 53.950 -0.565 RESID 405 (D): CB 42.861 42.861 41.302 1.559 RESID 405 (D): H 7.682 7.682 8.142 -0.460 RESID 406 (E): N 122.708 122.708 121.793 0.915 RESID 406 (E): HA 3.070 3.070 3.973 -0.903 RESID 406 (E): C 176.516 176.516 177.491 -0.975 RESID 406 (E): CA 60.631 60.631 60.502 0.129 RESID 406 (E): CB 29.773 29.773 29.898 -0.125 RESID 406 (E): H 7.718 7.718 8.450 -0.732 RESID 407 (H): N 114.383 114.383 118.814 -4.431 RESID 407 (H): HA 4.240 4.240 4.204 0.036 RESID 407 (H): C 177.423 177.423 177.253 0.170 RESID 407 (H): CA 59.169 59.169 58.678 0.491 RESID 407 (H): CB 27.784 27.784 28.338 -0.554 RESID 407 (H): H 8.968 8.968 8.764 0.204 RESID 408 (I): N 120.740 120.740 119.959 0.781 RESID 408 (I): HA 3.497 3.497 3.316 0.181 RESID 408 (I): C 176.712 176.712 178.673 -1.961 RESID 408 (I): CA 64.645 64.645 63.615 1.030 RESID 408 (I): CB 38.068 38.068 36.847 1.221 RESID 408 (I): H 6.892 6.892 7.088 -0.196 RESID 409 (A): N 120.791 120.791 122.629 -1.838 RESID 409 (A): HA 3.476 3.476 3.717 -0.241 RESID 409 (A): C 178.342 178.342 179.521 -1.179 RESID 409 (A): CA 55.587 55.587 54.841 0.746 RESID 409 (A): CB 17.885 17.885 18.047 -0.162 RESID 409 (A): H 7.699 7.699 7.775 -0.076 RESID 410 (L): N 115.828 115.828 117.098 -1.270 RESID 410 (L): HA 3.834 3.834 4.025 -0.191 RESID 410 (L): C 178.629 178.629 178.389 0.240 RESID 410 (L): CA 57.982 57.982 57.628 0.354 RESID 410 (L): CB 41.298 41.298 41.195 0.103 RESID 410 (L): H 7.881 7.881 8.339 -0.458 RESID 411 (R): N 121.230 121.230 118.485 2.745 RESID 411 (R): HA 3.942 3.942 4.107 -0.165 RESID 411 (R): C 179.847 179.847 177.703 2.144 RESID 411 (R): CA 59.838 59.838 58.439 1.399 RESID 411 (R): CB 28.825 28.825 30.340 -1.515 RESID 411 (R): H 7.399 7.399 7.825 -0.426 RESID 412 (V): N 120.426 120.426 120.520 -0.094 RESID 412 (V): HA 3.306 3.306 3.975 -0.669 RESID 412 (V): C 176.961 176.961 177.343 -0.382 RESID 412 (V): CA 67.037 67.037 64.705 2.332 RESID 412 (V): CB 31.334 31.334 31.737 -0.403 RESID 412 (V): H 8.680 8.680 8.134 0.546 RESID 413 (R): N 120.592 120.592 119.342 1.250 RESID 413 (R): HA 3.837 3.837 4.222 -0.385 RESID 413 (R): C 177.859 177.859 179.523 -1.664 RESID 413 (R): CA 60.723 60.723 59.929 0.794 RESID 413 (R): CB 29.767 29.767 29.529 0.238 RESID 413 (R): H 8.419 8.419 8.136 0.283 RESID 414 (E): N 116.197 116.197 118.010 -1.813 RESID 414 (E): HA 4.001 4.001 4.172 -0.171 RESID 414 (E): C 178.769 178.769 178.585 0.184 RESID 414 (E): CA 59.263 59.263 58.528 0.736 RESID 414 (E): CB 29.323 29.323 29.620 -0.297 RESID 414 (E): H 7.851 7.851 7.812 0.039 RESID 415 (K): N 122.677 122.677 120.376 2.301 RESID 415 (K): HA 4.190 4.190 4.035 0.155 RESID 415 (K): C 178.257 178.257 179.350 -1.093 RESID 415 (K): CA 59.027 59.027 58.728 0.298 RESID 415 (K): CB 32.981 32.981 32.053 0.928 RESID 415 (K): H 8.252 8.252 7.494 0.758 RESID 416 (L): N 118.059 118.059 118.733 -0.674 RESID 416 (L): HA 3.821 3.821 3.817 0.004 RESID 416 (L): C 179.178 179.178 178.592 0.586 RESID 416 (L): CA 58.437 58.437 58.532 -0.095 RESID 416 (L): CB 41.014 41.014 41.155 -0.141 RESID 416 (L): H 8.532 8.532 8.724 -0.192 RESID 417 (E): N 118.026 118.026 118.445 -0.419 RESID 417 (E): HA 4.326 4.326 4.178 0.148 RESID 417 (E): C 181.541 181.541 178.768 2.773 RESID 417 (E): CA 59.090 59.090 59.131 -0.041 RESID 417 (E): CB 28.687 28.687 29.184 -0.497 RESID 417 (E): H 8.027 8.027 8.158 -0.131 RESID 418 (A): N 124.542 124.542 120.891 3.651 RESID 418 (A): HA 4.220 4.220 4.087 0.133 RESID 418 (A): C 179.875 179.875 179.763 0.112 RESID 418 (A): CA 54.715 54.715 54.544 0.171 RESID 418 (A): CB 17.771 17.771 18.410 -0.639 RESID 418 (A): H 8.332 8.332 8.100 0.232 RESID 419 (L): N 118.734 118.734 116.972 1.762 RESID 419 (L): HA 4.334 4.334 3.978 0.356 RESID 419 (L): C 176.606 176.606 178.023 -1.417 RESID 419 (L): CA 55.011 55.011 56.819 -1.808 RESID 419 (L): CB 41.788 41.788 42.340 -0.552 RESID 419 (L): H 7.810 7.810 7.868 -0.058 RESID 420 (G): N 105.310 105.310 103.859 1.451 RESID 420 (G): C 173.651 173.651 173.681 -0.030 RESID 420 (G): CA 45.299 45.299 45.154 0.145 RESID 420 (G): H 7.686 7.686 7.829 -0.143 RESID 421 (V): N 123.290 123.290 123.231 0.059 RESID 421 (V): HA 4.430 4.430 3.989 0.441 RESID 421 (V): CA 59.185 59.185 61.600 -2.415 RESID 421 (V): CB 30.438 30.438 32.506 -2.068 RESID 421 (V): H 8.047 8.047 8.093 -0.046 RESID 422 (P): HA 4.546 4.546 4.614 -0.068 RESID 422 (P): C 176.327 176.327 177.048 -0.721 RESID 422 (P): CA 62.616 62.616 62.502 0.114 RESID 422 (P): CB 33.257 33.257 33.029 0.228 RESID 423 (D): N 112.147 112.147 117.993 -5.846 RESID 423 (D): HA 4.371 4.371 4.476 -0.105 RESID 423 (D): C 175.129 175.129 177.669 -2.540 RESID 423 (D): CA 55.186 55.186 55.949 -0.763 RESID 423 (D): CB 38.969 38.969 40.752 -1.783 RESID 423 (D): H 8.587 8.587 8.656 -0.069 RESID 424 (G): N 106.024 106.024 109.124 -3.100 RESID 424 (G): C 173.482 173.482 172.088 1.394 RESID 424 (G): CA 42.862 42.862 44.961 -2.099 RESID 424 (G): H 8.351 8.351 8.367 -0.016 RESID 425 (A): N 118.974 118.974 120.480 -1.506 RESID 425 (A): HA 4.432 4.432 4.171 0.261 RESID 425 (A): C 176.170 176.170 174.363 1.807 RESID 425 (A): CA 50.699 50.699 51.605 -0.906 RESID 425 (A): CB 21.805 21.805 19.088 2.717 RESID 425 (A): H 7.132 7.132 6.674 0.458 RESID 426 (T): N 109.481 109.481 111.224 -1.743 RESID 426 (T): HA 5.010 5.010 4.598 0.412 RESID 426 (T): C 172.577 172.577 172.606 -0.029 RESID 426 (T): CA 60.184 60.184 60.831 -0.647 RESID 426 (T): CB 70.135 70.135 71.419 -1.284 RESID 426 (T): H 8.235 8.235 7.978 0.257 RESID 427 (F): N 120.512 120.512 123.541 -3.029 RESID 427 (F): HA 4.470 4.470 4.874 -0.404 RESID 427 (F): C 171.194 171.194 173.444 -2.250 RESID 427 (F): CA 58.832 58.832 55.892 2.940 RESID 427 (F): CB 42.270 42.270 42.870 -0.600 RESID 427 (F): H 9.062 9.062 8.791 0.271 RESID 428 (C): N 127.207 127.207 122.633 4.574 RESID 428 (C): HA 3.662 3.662 5.565 -1.903 RESID 428 (C): C 173.340 173.340 174.464 -1.124 RESID 428 (C): CA 56.585 56.585 55.741 0.844 RESID 428 (C): CB 27.599 27.599 32.461 -4.862 RESID 428 (C): H 7.581 7.581 7.477 0.104 RESID 429 (E): N 127.820 127.820 119.034 8.786 RESID 429 (E): HA 4.118 4.118 4.506 -0.388 RESID 429 (E): C 174.812 174.812 175.960 -1.148 RESID 429 (E): CA 56.700 56.700 56.725 -0.025 RESID 429 (E): CB 29.864 29.864 29.708 0.156 RESID 429 (E): H 8.567 8.567 8.764 -0.197 RESID 430 (D): N 119.497 119.497 119.910 -0.413 RESID 430 (D): HA 4.537 4.537 4.446 0.091 RESID 430 (D): C 175.805 175.805 175.063 0.742 RESID 430 (D): CA 53.841 53.841 55.217 -1.376 RESID 430 (D): CB 41.126 41.126 39.512 1.614 RESID 430 (D): H 8.105 8.105 8.069 0.036 RESID 431 (F): N 119.730 119.730 122.485 -2.755 RESID 431 (F): HA 4.534 4.534 4.532 0.002 RESID 431 (F): C 174.990 174.990 175.856 -0.866 RESID 431 (F): CA 57.977 57.977 58.578 -0.601 RESID 431 (F): CB 39.428 39.428 40.515 -1.087 RESID 431 (F): H 7.766 7.766 8.448 -0.682 RESID 432 (Q): N 120.736 120.736 120.187 0.549 RESID 432 (Q): HA 4.277 4.277 4.153 0.124 RESID 432 (Q): C 175.457 175.457 175.928 -0.471 RESID 432 (Q): CA 55.952 55.952 57.490 -1.538 RESID 432 (Q): CB 29.511 29.511 28.112 1.399 RESID 432 (Q): H 8.176 8.176 8.326 -0.150 RESID 433 (V): N 120.168 120.168 115.305 4.863 RESID 433 (V): HA 4.023 4.023 3.978 0.045 RESID 433 (V): C 175.658 175.658 175.973 -0.315 RESID 433 (V): CA 62.211 62.211 61.408 0.803 RESID 433 (V): CB 32.768 32.768 32.330 0.438 RESID 433 (V): H 7.872 7.872 7.362 0.510 RESID 434 (H): N 122.265 122.265 117.665 4.600 RESID 434 (H): HA 4.768 4.768 4.168 0.600 RESID 434 (H): C 174.796 174.796 175.390 -0.594 RESID 434 (H): CA 55.152 55.152 57.573 -2.421 RESID 434 (H): CB 29.481 29.481 29.430 0.051 RESID 434 (H): H 8.643 8.643 7.947 0.696 RESID 435 (G): N 110.149 110.149 106.153 3.996 RESID 435 (G): C 173.889 173.889 175.268 -1.379 RESID 435 (G): CA 45.142 45.142 45.252 -0.111 RESID 435 (G): H 8.512 8.512 7.989 0.523 RESID 436 (R): N 120.632 120.632 121.793 -1.161 RESID 436 (R): HA 4.335 4.335 4.491 -0.156 RESID 436 (R): C 177.201 177.201 175.381 1.820 RESID 436 (R): CA 56.625 56.625 55.282 1.343 RESID 436 (R): CB 30.504 30.504 29.526 0.979 RESID 436 (R): H 8.427 8.427 8.133 0.294 RESID 437 (G): N 110.952 110.952 106.208 4.744 RESID 437 (G): C 174.365 174.365 174.099 0.266 RESID 437 (G): CA 45.410 45.410 45.591 -0.181 RESID 437 (G): H 8.701 8.701 7.987 0.714 RESID 438 (E): N 120.045 120.045 120.106 -0.061 RESID 438 (E): HA 4.304 4.304 4.392 -0.088 RESID 438 (E): C 176.796 176.796 176.497 0.299 RESID 438 (E): CA 57.056 57.056 57.065 -0.008 RESID 438 (E): CB 30.216 30.216 30.537 -0.321 RESID 438 (E): H 8.247 8.247 8.641 -0.394 RESID 439 (L): N 120.676 120.676 116.794 3.882 RESID 439 (L): HA 4.421 4.421 4.849 -0.428 RESID 439 (L): C 177.683 177.683 177.007 0.676 RESID 439 (L): CA 54.883 54.883 53.198 1.685 RESID 439 (L): CB 42.792 42.792 42.842 -0.050 RESID 439 (L): H 8.301 8.301 7.609 0.692 RESID 440 (S): N 116.137 116.137 115.500 0.637 RESID 440 (S): HA 4.330 4.330 4.431 -0.101 RESID 440 (S): C 174.741 174.741 174.878 -0.137 RESID 440 (S): CA 60.261 60.261 59.772 0.489 RESID 440 (S): CB 64.570 64.570 64.069 0.502 RESID 440 (S): H 9.072 9.072 8.894 0.178 RESID 441 (C): HA 3.796 3.796 4.657 -0.862 RESID 441 (C): CA 55.121 55.121 57.744 -2.623 RESID 442 (L): HA 3.204 3.204 4.468 -1.264 RESID 442 (L): C 177.954 177.954 178.012 -0.058 RESID 442 (L): CA 57.904 57.904 57.042 0.862 RESID 442 (L): CB 41.028 41.028 42.673 -1.645 RESID 443 (Q): N 118.090 118.090 118.032 0.058 RESID 443 (Q): HA 3.545 3.545 3.863 -0.318 RESID 443 (Q): C 177.125 177.125 176.567 0.558 RESID 443 (Q): CA 59.295 59.295 59.190 0.105 RESID 443 (Q): CB 28.633 28.633 27.723 0.910 RESID 443 (Q): H 8.701 8.701 8.678 0.024 RESID 444 (D): N 117.663 117.663 117.326 0.337 RESID 444 (D): HA 4.385 4.385 3.640 0.745 RESID 444 (D): C 178.250 178.250 177.117 1.133 RESID 444 (D): CA 57.248 57.248 56.367 0.881 RESID 444 (D): CB 41.193 41.193 39.487 1.706 RESID 444 (D): H 7.381 7.381 8.379 -0.998 RESID 445 (A): N 120.878 120.878 120.652 0.226 RESID 445 (A): HA 3.790 3.790 4.164 -0.374 RESID 445 (A): C 178.530 178.530 179.015 -0.485 RESID 445 (A): CA 55.093 55.093 54.500 0.593 RESID 445 (A): CB 17.210 17.210 19.116 -1.906 RESID 445 (A): H 7.408 7.408 8.116 -0.708 RESID 446 (I): N 117.251 117.251 117.404 -0.153 RESID 446 (I): HA 3.580 3.580 3.721 -0.141 RESID 446 (I): C 178.093 178.093 176.726 1.367 RESID 446 (I): CA 63.818 63.818 64.493 -0.675 RESID 446 (I): CB 37.530 37.530 37.934 -0.404 RESID 446 (I): H 7.985 7.985 7.279 0.706 RESID 447 (D): N 118.338 118.338 119.931 -1.593 RESID 447 (D): HA 4.395 4.395 4.433 -0.038 RESID 447 (D): C 177.383 177.383 177.110 0.273 RESID 447 (D): CA 56.603 56.603 55.727 0.876 RESID 447 (D): CB 40.505 40.505 41.705 -1.200 RESID 447 (D): H 8.539 8.539 8.040 0.499 RESID 448 (H): N 112.392 112.392 118.031 -5.639 RESID 448 (H): HA 4.630 4.630 3.645 0.985 RESID 448 (H): C 171.362 171.362 176.002 -4.640 RESID 448 (H): CA 55.707 55.707 57.347 -1.640 RESID 448 (H): CB 28.505 28.505 29.941 -1.436 RESID 448 (H): H 7.422 7.422 8.162 -0.740 RESID 449 (S): N 111.448 111.448 113.500 -2.052 RESID 449 (S): HA 5.221 5.221 4.535 0.686 RESID 449 (S): C 174.161 174.161 175.024 -0.863 RESID 449 (S): CA 56.680 56.680 58.044 -1.364 RESID 449 (S): CB 66.508 66.508 65.134 1.374 RESID 449 (S): H 6.954 6.954 7.448 -0.494 RESID 450 (A): N 123.672 123.672 125.600 -1.928 RESID 450 (A): HA 4.237 4.237 4.055 0.182 RESID 450 (A): C 176.909 176.909 176.788 0.121 RESID 450 (A): CA 54.355 54.355 54.118 0.237 RESID 450 (A): CB 19.101 19.101 19.751 -0.650 RESID 450 (A): H 7.874 7.874 8.237 -0.363 RESID 451 (F): N 112.470 112.470 113.605 -1.135 RESID 451 (F): HA 5.155 5.155 4.784 0.371 RESID 451 (F): C 174.385 174.385 174.777 -0.392 RESID 451 (F): CA 57.285 57.285 56.627 0.658 RESID 451 (F): CB 43.405 43.405 41.303 2.102 RESID 451 (F): H 7.393 7.393 8.154 -0.761 RESID 452 (I): N 122.539 122.539 122.065 0.474 RESID 452 (I): HA 4.682 4.682 4.313 0.369 RESID 452 (I): C 174.010 174.010 175.136 -1.126 RESID 452 (I): CA 59.149 59.149 60.682 -1.533 RESID 452 (I): CB 39.219 39.219 37.944 1.275 RESID 452 (I): H 9.134 9.134 9.132 0.002 RESID 453 (I): N 127.025 127.025 127.435 -0.410 RESID 453 (I): HA 5.154 5.154 4.908 0.246 RESID 453 (I): C 174.996 174.996 175.097 -0.101 RESID 453 (I): CA 59.263 59.263 60.329 -1.066 RESID 453 (I): CB 39.141 39.141 40.409 -1.268 RESID 453 (I): H 9.503 9.503 8.165 1.338 RESID 454 (L): N 126.225 126.225 128.362 -2.137 RESID 454 (L): HA 4.603 4.603 4.891 -0.288 RESID 454 (L): C 174.221 174.221 176.247 -2.026 RESID 454 (L): CA 53.036 53.036 53.510 -0.474 RESID 454 (L): CB 42.323 42.323 42.643 -0.320 RESID 454 (L): H 8.369 8.369 9.083 -0.714 RESID 455 (L): N 125.659 125.659 127.361 -1.702 RESID 455 (L): HA 4.484 4.484 4.564 -0.080 RESID 455 (L): C 173.203 173.203 176.211 -3.008 RESID 455 (L): CA 54.758 54.758 54.203 0.555 RESID 455 (L): CB 41.497 41.497 41.032 0.465 RESID 455 (L): H 7.591 7.591 8.168 -0.577 RESID 456 (L): N 126.964 126.964 126.768 0.196 RESID 456 (L): HA 4.137 4.137 4.588 -0.451 RESID 456 (L): C 174.980 174.980 176.276 -1.296 RESID 456 (L): CA 56.301 56.301 55.194 1.107 RESID 456 (L): CB 41.287 41.287 39.342 1.945 RESID 456 (L): H 8.626 8.626 8.560 0.066 RESID 457 (T): N 112.944 112.944 110.853 2.091 RESID 457 (T): HA 4.732 4.732 4.924 -0.192 RESID 457 (T): C 176.340 176.340 175.906 0.434 RESID 457 (T): CA 59.673 59.673 59.290 0.383 RESID 457 (T): CB 72.992 72.992 72.286 0.706 RESID 457 (T): H 7.172 7.172 8.241 -1.069 RESID 458 (S): N 114.953 114.953 117.511 -2.558 RESID 458 (S): HA 4.427 4.427 4.315 0.112 RESID 458 (S): C 174.864 174.864 175.413 -0.549 RESID 458 (S): CA 60.852 60.852 60.901 -0.049 RESID 458 (S): CB 63.075 63.075 63.049 0.026 RESID 458 (S): H 9.180 9.180 9.049 0.131 RESID 459 (N): N 116.690 116.690 119.241 -2.551 RESID 459 (N): HA 4.802 4.802 4.921 -0.119 RESID 459 (N): C 173.978 173.978 173.589 0.389 RESID 459 (N): CA 53.906 53.906 53.907 -0.001 RESID 459 (N): CB 39.680 39.680 39.495 0.186 RESID 459 (N): H 8.755 8.755 8.209 0.546 RESID 460 (F): N 122.883 122.883 117.966 4.917 RESID 460 (F): HA 4.590 4.590 4.704 -0.114 RESID 460 (F): C 173.986 173.986 173.286 0.700 RESID 460 (F): CA 57.737 57.737 56.895 0.842 RESID 460 (F): CB 42.103 42.103 42.488 -0.385 RESID 460 (F): H 7.585 7.585 7.964 -0.379 RESID 461 (D): HA 4.668 4.668 4.709 -0.041 RESID 461 (D): C 175.420 175.420 176.010 -0.590 RESID 461 (D): CA 52.128 52.128 51.413 0.714 RESID 461 (D): CB 39.880 39.880 42.764 -2.884 RESID 462 (C): N 126.268 126.268 123.005 3.263 RESID 462 (C): HA 3.866 3.866 4.255 -0.389 RESID 462 (C): C 175.322 175.322 176.131 -0.809 RESID 462 (C): CA 62.349 62.349 59.849 2.500 RESID 462 (C): CB 27.376 27.376 28.845 -1.469 RESID 462 (C): H 8.550 8.550 8.712 -0.162 RESID 463 (R): N 119.481 119.481 120.228 -0.747 RESID 463 (R): HA 3.810 3.810 3.970 -0.160 RESID 463 (R): C 178.671 178.671 178.287 0.384 RESID 463 (R): CA 60.125 60.125 59.026 1.099 RESID 463 (R): CB 29.937 29.937 29.231 0.706 RESID 463 (R): H 8.365 8.365 8.126 0.239 RESID 464 (L): N 120.291 120.291 118.976 1.315 RESID 464 (L): HA 4.116 4.116 4.403 -0.287 RESID 464 (L): C 179.247 179.247 177.712 1.535 RESID 464 (L): CA 57.489 57.489 57.573 -0.084 RESID 464 (L): CB 41.993 41.993 41.610 0.383 RESID 464 (L): H 7.805 7.805 7.401 0.404 RESID 465 (S): N 113.466 113.466 116.491 -3.025 RESID 465 (S): HA 4.251 4.251 4.128 0.123 RESID 465 (S): C 176.518 176.518 177.070 -0.552 RESID 465 (S): CA 62.493 62.493 62.056 0.437 RESID 465 (S): CB 63.303 63.303 62.897 0.406 RESID 465 (S): H 7.802 7.802 7.676 0.126 RESID 466 (L): N 119.694 119.694 123.078 -3.384 RESID 466 (L): HA 4.001 4.001 4.051 -0.050 RESID 466 (L): C 178.781 178.781 177.592 1.189 RESID 466 (L): CA 58.052 58.052 57.921 0.131 RESID 466 (L): CB 41.918 41.918 42.251 -0.333 RESID 466 (L): H 8.595 8.595 8.555 0.040 RESID 467 (H): N 117.017 117.017 118.291 -1.274 RESID 467 (H): HA 4.422 4.422 4.117 0.305 RESID 467 (H): C 177.523 177.523 177.633 -0.110 RESID 467 (H): CA 59.525 59.525 59.303 0.222 RESID 467 (H): CB 28.590 28.590 29.391 -0.801 RESID 467 (H): H 7.743 7.743 7.748 -0.005 RESID 468 (Q): N 118.167 118.167 117.889 0.278 RESID 468 (Q): HA 3.981 3.981 3.935 0.046 RESID 468 (Q): C 179.384 179.384 178.223 1.161 RESID 468 (Q): CA 59.157 59.157 58.544 0.614 RESID 468 (Q): CB 28.533 28.533 28.551 -0.018 RESID 468 (Q): H 8.420 8.420 8.463 -0.043 RESID 469 (V): N 120.824 120.824 120.876 -0.052 RESID 469 (V): HA 3.463 3.463 3.573 -0.110 RESID 469 (V): C 177.180 177.180 178.104 -0.924 RESID 469 (V): CA 66.848 66.848 65.655 1.193 RESID 469 (V): CB 31.971 31.971 31.451 0.520 RESID 469 (V): H 8.845 8.845 7.774 1.071 RESID 470 (N): N 117.970 117.970 117.951 0.019 RESID 470 (N): HA 4.413 4.413 4.477 -0.064 RESID 470 (N): C 178.126 178.126 177.315 0.811 RESID 470 (N): CA 56.565 56.565 56.642 -0.077 RESID 470 (N): CB 38.097 38.097 38.831 -0.734 RESID 470 (N): H 8.542 8.542 8.663 -0.121 RESID 471 (Q): N 118.154 118.154 120.013 -1.859 RESID 471 (Q): HA 3.966 3.966 4.096 -0.130 RESID 471 (Q): C 178.467 178.467 177.464 1.003 RESID 471 (Q): CA 58.794 58.794 58.467 0.327 RESID 471 (Q): CB 28.663 28.663 28.216 0.447 RESID 471 (Q): H 8.019 8.019 8.126 -0.107 RESID 472 (A): N 121.731 121.731 119.828 1.903 RESID 472 (A): HA 4.361 4.361 4.236 0.125 RESID 472 (A): C 180.088 180.088 178.918 1.170 RESID 472 (A): CA 54.335 54.335 53.503 0.832 RESID 472 (A): CB 18.402 18.402 19.041 -0.639 RESID 472 (A): H 7.899 7.899 8.420 -0.521 RESID 473 (M): N 116.582 116.582 119.214 -2.632 RESID 473 (M): HA 4.202 4.202 4.050 0.152 RESID 473 (M): C 177.580 177.580 179.065 -1.485 RESID 473 (M): CA 58.135 58.135 59.312 -1.177 RESID 473 (M): CB 33.074 33.074 33.011 0.063 RESID 473 (M): H 8.282 8.282 8.136 0.146 RESID 474 (M): N 116.477 116.477 116.748 -0.271 RESID 474 (M): HA 4.367 4.367 4.235 0.132 RESID 474 (M): C 177.172 177.172 177.435 -0.263 RESID 474 (M): CA 56.718 56.718 57.702 -0.984 RESID 474 (M): CB 32.286 32.286 31.441 0.845 RESID 474 (M): H 7.767 7.767 8.343 -0.576 RESID 475 (S): N 113.601 113.601 114.835 -1.234 RESID 475 (S): HA 4.364 4.364 4.366 -0.002 RESID 475 (S): C 174.095 174.095 174.750 -0.655 RESID 475 (S): CA 59.427 59.427 58.987 0.440 RESID 475 (S): CB 63.546 63.546 63.562 -0.016 RESID 475 (S): H 7.724 7.724 8.186 -0.462 RESID 476 (N): N 119.377 119.377 119.027 0.350 RESID 476 (N): HA 4.771 4.771 4.869 -0.098 RESID 476 (N): C 175.523 175.523 174.421 1.102 RESID 476 (N): CA 52.976 52.976 53.069 -0.093 RESID 476 (N): CB 38.831 38.831 38.879 -0.048 RESID 476 (N): H 7.751 7.751 7.932 -0.181 RESID 477 (L): N 122.218 122.218 123.630 -1.412 RESID 477 (L): HA 4.229 4.229 4.537 -0.308 RESID 477 (L): C 178.368 178.368 177.823 0.545 RESID 477 (L): CA 56.784 56.784 55.876 0.908 RESID 477 (L): CB 41.917 41.917 42.562 -0.645 RESID 477 (L): H 8.473 8.473 8.327 0.146 RESID 478 (T): N 110.640 110.640 113.653 -3.013 RESID 478 (T): HA 4.305 4.305 4.112 0.193 RESID 478 (T): C 174.848 174.848 175.352 -0.504 RESID 478 (T): CA 62.686 62.686 64.355 -1.669 RESID 478 (T): CB 69.360 69.360 68.212 1.148 RESID 478 (T): H 8.094 8.094 8.086 0.008 RESID 479 (R): N 121.396 121.396 119.915 1.481 RESID 479 (R): HA 4.350 4.350 4.450 -0.100 RESID 479 (R): C 175.894 175.894 177.104 -1.210 RESID 479 (R): CA 56.119 56.119 57.696 -1.577 RESID 479 (R): CB 30.491 30.491 30.844 -0.353 RESID 479 (R): H 7.856 7.856 8.136 -0.280 RESID 480 (Q): N 120.474 120.474 117.015 3.459 RESID 480 (Q): HA 4.344 4.344 4.407 -0.063 RESID 480 (Q): C 176.391 176.391 177.167 -0.776 RESID 480 (Q): CA 56.185 56.185 55.544 0.641 RESID 480 (Q): CB 29.389 29.389 29.627 -0.238 RESID 480 (Q): H 8.300 8.300 7.852 0.448 RESID 481 (G): N 109.316 109.316 111.195 -1.879 RESID 481 (G): C 173.483 173.483 174.711 -1.228 RESID 481 (G): CA 45.150 45.150 46.359 -1.209 RESID 481 (G): H 8.432 8.432 7.932 0.500 RESID 482 (S): N 116.049 116.049 115.292 0.757 RESID 482 (S): HA 4.809 4.809 4.727 0.082 RESID 482 (S): CA 56.710 56.710 56.007 0.703 RESID 482 (S): CB 63.840 63.840 64.252 -0.412 RESID 482 (S): H 8.136 8.136 8.032 0.104 RESID 483 (P): HA 4.457 4.457 4.568 -0.111 RESID 483 (P): C 176.685 176.685 176.230 0.455 RESID 483 (P): CA 64.404 64.404 63.486 0.918 RESID 483 (P): CB 31.819 31.819 31.830 -0.011 RESID 484 (D): N 116.015 116.015 117.606 -1.591 RESID 484 (D): HA 4.684 4.684 4.791 -0.107 RESID 484 (D): C 176.477 176.477 175.919 0.558 RESID 484 (D): CA 54.486 54.486 54.679 -0.193 RESID 484 (D): CB 40.090 40.090 39.219 0.871 RESID 484 (D): H 8.215 8.215 8.120 0.095 RESID 485 (C): N 114.917 114.917 119.117 -4.200 RESID 485 (C): HA 4.764 4.764 4.707 0.057 RESID 485 (C): C 172.623 172.623 173.277 -0.654 RESID 485 (C): CA 58.736 58.736 59.205 -0.469 RESID 485 (C): CB 28.711 28.711 27.952 0.759 RESID 485 (C): H 7.875 7.875 7.626 0.249 RESID 486 (V): N 122.703 122.703 121.330 1.373 RESID 486 (V): HA 4.885 4.885 4.465 0.420 RESID 486 (V): C 174.671 174.671 174.737 -0.066 RESID 486 (V): CA 62.191 62.191 62.233 -0.042 RESID 486 (V): CB 31.878 31.878 33.336 -1.458 RESID 486 (V): H 7.775 7.775 7.625 0.150 RESID 487 (I): N 127.073 127.073 125.493 1.580 RESID 487 (I): HA 5.020 5.020 4.726 0.294 RESID 487 (I): CA 56.763 56.763 56.969 -0.206 RESID 487 (I): CB 40.430 40.430 38.724 1.706 RESID 487 (I): H 9.441 9.441 9.261 0.180 RESID 488 (P): HA 4.798 4.798 5.022 -0.224 RESID 488 (P): C 174.156 174.156 176.439 -2.283 RESID 488 (P): CA 62.663 62.663 61.997 0.666 RESID 488 (P): CB 32.733 32.733 30.218 2.515 RESID 489 (F): N 128.443 128.443 126.380 2.063 RESID 489 (F): HA 5.295 5.295 4.731 0.564 RESID 489 (F): C 173.121 173.121 174.125 -1.004 RESID 489 (F): CA 55.966 55.966 58.172 -2.206 RESID 489 (F): CB 44.840 44.840 42.173 2.667 RESID 489 (F): H 9.412 9.412 8.119 1.293 RESID 490 (L): N 131.955 131.955 125.343 6.612 RESID 490 (L): HA 5.329 5.329 4.998 0.331 RESID 490 (L): C 172.959 172.959 173.674 -0.715 RESID 490 (L): CA 50.978 50.978 51.059 -0.081 RESID 490 (L): CB 43.677 43.677 45.196 -1.519 RESID 490 (L): H 8.632 8.632 7.747 0.885 RESID 491 (P): HA 5.309 5.309 4.480 0.829 RESID 491 (P): C 177.377 177.377 176.588 0.789 RESID 491 (P): CA 61.775 61.775 61.904 -0.129 RESID 491 (P): CB 32.699 32.699 33.452 -0.753 RESID 492 (L): N 118.486 118.486 117.928 0.558 RESID 492 (L): HA 2.917 2.917 4.139 -1.222 RESID 492 (L): C 178.113 178.113 178.578 -0.465 RESID 492 (L): CA 57.082 57.082 56.785 0.297 RESID 492 (L): CB 42.076 42.076 41.687 0.389 RESID 492 (L): H 7.964 7.964 8.171 -0.207 RESID 493 (E): N 115.754 115.754 118.291 -2.537 RESID 493 (E): HA 3.953 3.953 4.184 -0.231 RESID 493 (E): C 177.226 177.226 176.123 1.103 RESID 493 (E): CA 59.863 59.863 58.040 1.823 RESID 493 (E): CB 29.576 29.576 29.794 -0.218 RESID 493 (E): H 10.158 10.158 8.338 1.820 RESID 494 (S): N 114.896 114.896 111.998 2.898 RESID 494 (S): HA 4.887 4.887 4.978 -0.091 RESID 494 (S): C 172.574 172.574 173.005 -0.431 RESID 494 (S): CA 56.566 56.566 57.378 -0.812 RESID 494 (S): CB 65.456 65.456 66.791 -1.335 RESID 494 (S): H 8.004 8.004 7.350 0.654 RESID 495 (S): N 116.610 116.610 114.975 1.635 RESID 495 (S): HA 4.900 4.900 5.013 -0.113 RESID 495 (S): CA 55.233 55.233 55.449 -0.215 RESID 495 (S): CB 64.160 64.160 64.486 -0.325 RESID 495 (S): H 8.408 8.408 7.966 0.442 RESID 496 (P): HA 4.085 4.085 4.572 -0.487 RESID 496 (P): C 177.827 177.827 178.020 -0.193 RESID 496 (P): CA 65.064 65.064 64.828 0.236 RESID 496 (P): CB 31.532 31.532 32.158 -0.626 RESID 497 (A): N 118.439 118.439 121.230 -2.791 RESID 497 (A): HA 4.222 4.222 4.110 0.112 RESID 497 (A): C 178.406 178.406 178.461 -0.055 RESID 497 (A): CA 53.478 53.478 54.353 -0.875 RESID 497 (A): CB 18.556 18.556 18.180 0.376 RESID 497 (A): H 7.847 7.847 8.094 -0.247 RESID 498 (Q): N 115.038 115.038 115.361 -0.323 RESID 498 (Q): HA 4.253 4.253 4.168 0.085 RESID 498 (Q): C 176.017 176.017 176.331 -0.314 RESID 498 (Q): CA 56.201 56.201 56.696 -0.495 RESID 498 (Q): CB 29.422 29.422 28.698 0.724 RESID 498 (Q): H 7.731 7.731 7.886 -0.155 RESID 499 (L): N 118.979 118.979 119.268 -0.289 RESID 499 (L): HA 4.456 4.456 4.443 0.013 RESID 499 (L): C 176.893 176.893 176.909 -0.016 RESID 499 (L): CA 53.915 53.915 53.979 -0.064 RESID 499 (L): CB 41.798 41.798 42.487 -0.689 RESID 499 (L): H 7.309 7.309 7.670 -0.361 RESID 500 (S): N 117.969 117.969 114.769 3.200 RESID 500 (S): HA 4.476 4.476 4.376 0.100 RESID 500 (S): C 176.276 176.276 175.628 0.648 RESID 500 (S): CA 58.151 58.151 58.187 -0.036 RESID 500 (S): CB 64.215 64.215 64.072 0.143 RESID 500 (S): H 8.594 8.594 8.422 0.172 RESID 501 (S): N 119.474 119.474 116.471 3.003 RESID 501 (S): HA 4.262 4.262 4.335 -0.073 RESID 501 (S): C 176.280 176.280 175.056 1.224 RESID 501 (S): CA 61.372 61.372 60.606 0.766 RESID 501 (S): CB 62.704 62.704 63.071 -0.367 RESID 501 (S): H 9.124 9.124 8.818 0.306 RESID 502 (D): N 120.361 120.361 120.575 -0.214 RESID 502 (D): HA 4.545 4.545 4.600 -0.055 RESID 502 (D): C 177.585 177.585 178.227 -0.642 RESID 502 (D): CA 56.055 56.055 56.498 -0.443 RESID 502 (D): CB 40.505 40.505 40.501 0.004 RESID 502 (D): H 8.519 8.519 8.486 0.033 RESID 503 (T): N 116.891 116.891 118.016 -1.125 RESID 503 (T): HA 3.865 3.865 3.852 0.013 RESID 503 (T): C 175.374 175.374 175.935 -0.561 RESID 503 (T): CA 66.725 66.725 66.617 0.108 RESID 503 (T): CB 68.424 68.424 68.602 -0.178 RESID 503 (T): H 7.943 7.943 7.613 0.330 RESID 504 (A): N 122.073 122.073 122.881 -0.808 RESID 504 (A): HA 3.913 3.913 4.076 -0.163 RESID 504 (A): C 180.589 180.589 178.814 1.775 RESID 504 (A): CA 55.519 55.519 54.913 0.607 RESID 504 (A): CB 17.798 17.798 18.073 -0.275 RESID 504 (A): H 8.339 8.339 8.182 0.157 RESID 505 (S): N 112.529 112.529 112.885 -0.356 RESID 505 (S): HA 4.264 4.264 4.302 -0.038 RESID 505 (S): C 177.262 177.262 175.947 1.315 RESID 505 (S): CA 61.102 61.102 60.370 0.732 RESID 505 (S): CB 62.834 62.834 63.362 -0.528 RESID 505 (S): H 8.028 8.028 7.794 0.234 RESID 506 (L): N 122.315 122.315 120.844 1.471 RESID 506 (L): HA 4.179 4.179 4.160 0.019 RESID 506 (L): C 178.247 178.247 178.170 0.077 RESID 506 (L): CA 57.170 57.170 57.362 -0.193 RESID 506 (L): CB 42.410 42.410 42.634 -0.224 RESID 506 (L): H 7.914 7.914 7.898 0.016 RESID 507 (L): N 113.786 113.786 114.576 -0.790 RESID 507 (L): HA 4.388 4.388 4.631 -0.243 RESID 507 (L): C 176.983 176.983 176.579 0.404 RESID 507 (L): CA 53.773 53.773 54.149 -0.376 RESID 507 (L): CB 41.377 41.377 42.306 -0.929 RESID 507 (L): H 7.535 7.535 8.099 -0.564 RESID 508 (S): N 114.943 114.943 115.433 -0.490 RESID 508 (S): HA 4.172 4.172 4.313 -0.141 RESID 508 (S): C 175.612 175.612 175.455 0.157 RESID 508 (S): CA 60.682 60.682 59.110 1.572 RESID 508 (S): CB 63.232 63.232 62.130 1.102 RESID 508 (S): H 7.294 7.294 7.754 -0.460 RESID 509 (G): N 112.678 112.678 114.521 -1.843 RESID 509 (G): C 173.877 173.877 174.359 -0.482 RESID 509 (G): CA 45.151 45.151 44.783 0.367 RESID 509 (G): H 8.852 8.852 8.434 0.418 RESID 510 (L): N 119.823 119.823 121.485 -1.662 RESID 510 (L): HA 4.765 4.765 4.233 0.532 RESID 510 (L): C 177.267 177.267 177.277 -0.010 RESID 510 (L): CA 53.729 53.729 55.193 -1.464 RESID 510 (L): CB 42.739 42.739 42.289 0.450 RESID 510 (L): H 7.665 7.665 7.676 -0.011 RESID 511 (V): N 125.049 125.049 120.345 4.704 RESID 511 (V): HA 3.855 3.855 4.150 -0.295 RESID 511 (V): C 174.073 174.073 174.662 -0.589 RESID 511 (V): CA 63.436 63.436 61.358 2.078 RESID 511 (V): CB 31.604 31.604 31.359 0.245 RESID 511 (V): H 8.984 8.984 8.468 0.516 RESID 512 (R): N 122.701 122.701 126.370 -3.669 RESID 512 (R): HA 4.843 4.843 4.160 0.683 RESID 512 (R): C 176.203 176.203 175.229 0.974 RESID 512 (R): CA 54.550 54.550 56.113 -1.563 RESID 512 (R): CB 32.540 32.540 29.312 3.228 RESID 512 (R): H 8.019 8.019 8.330 -0.311 RESID 513 (L): N 123.391 123.391 129.094 -5.703 RESID 513 (L): HA 4.516 4.516 4.416 0.100 RESID 513 (L): C 173.815 173.815 174.841 -1.026 RESID 513 (L): CA 53.633 53.633 54.454 -0.821 RESID 513 (L): CB 44.462 44.462 44.062 0.400 RESID 513 (L): H 8.517 8.517 8.434 0.083 RESID 514 (D): N 122.790 122.790 124.038 -1.248 RESID 514 (D): HA 4.848 4.848 4.430 0.418 RESID 514 (D): C 176.629 176.629 174.366 2.263 RESID 514 (D): CA 52.123 52.123 52.236 -0.113 RESID 514 (D): CB 41.785 41.785 44.034 -2.249 RESID 514 (D): H 8.688 8.688 7.946 0.742 RESID 515 (E): N 128.436 128.436 118.699 9.737 RESID 515 (E): HA 2.750 2.750 3.853 -1.103 RESID 515 (E): C 176.209 176.209 175.182 1.027 RESID 515 (E): CA 56.896 56.896 54.876 2.020 RESID 515 (E): CB 30.960 30.960 30.369 0.591 RESID 515 (E): H 8.598 8.598 7.945 0.653 RESID 516 (H): N 110.701 110.701 111.725 -1.024 RESID 516 (H): HA 4.081 4.081 4.777 -0.696 RESID 516 (H): C 175.565 175.565 174.717 0.848 RESID 516 (H): CA 56.858 56.858 54.058 2.800 RESID 516 (H): CB 27.897 27.897 30.019 -2.122 RESID 516 (H): H 8.553 8.553 8.164 0.389 RESID 517 (S): N 112.045 112.045 116.360 -4.315 RESID 517 (S): HA 4.308 4.308 4.533 -0.225 RESID 517 (S): C 177.157 177.157 175.708 1.449 RESID 517 (S): CA 58.186 58.186 57.072 1.114 RESID 517 (S): CB 63.986 63.986 64.479 -0.493 RESID 517 (S): H 7.512 7.512 7.844 -0.332 RESID 518 (Q): N 127.884 127.884 122.597 5.287 RESID 518 (Q): HA 4.297 4.297 4.494 -0.197 RESID 518 (Q): C 177.235 177.235 175.993 1.242 RESID 518 (Q): CA 58.422 58.422 57.037 1.385 RESID 518 (Q): CB 28.735 28.735 29.064 -0.329 RESID 518 (Q): H 9.310 9.310 8.947 0.363 RESID 519 (I): N 111.667 111.667 119.067 -7.400 RESID 519 (I): HA 4.798 4.798 4.297 0.501 RESID 519 (I): C 175.253 175.253 176.580 -1.327 RESID 519 (I): CA 60.200 60.200 60.800 -0.600 RESID 519 (I): CB 38.015 38.015 39.855 -1.840 RESID 519 (I): H 7.921 7.921 7.772 0.149 RESID 520 (F): N 121.682 121.682 122.960 -1.278 RESID 520 (F): HA 4.072 4.072 3.960 0.112 RESID 520 (F): C 175.723 175.723 176.284 -0.561 RESID 520 (F): CA 61.984 61.984 60.601 1.383 RESID 520 (F): CB 39.425 39.425 38.262 1.163 RESID 520 (F): H 7.367 7.367 7.665 -0.298 RESID 521 (A): N 118.619 118.619 121.893 -3.274 RESID 521 (A): HA 3.617 3.617 3.415 0.202 RESID 521 (A): C 180.586 180.586 179.557 1.029 RESID 521 (A): CA 55.880 55.880 54.979 0.901 RESID 521 (A): CB 17.752 17.752 18.032 -0.280 RESID 521 (A): H 8.944 8.944 8.409 0.535 RESID 522 (R): N 119.417 119.417 117.855 1.562 RESID 522 (R): HA 4.070 4.070 4.117 -0.047 RESID 522 (R): C 178.525 178.525 178.182 0.343 RESID 522 (R): CA 58.514 58.514 58.170 0.344 RESID 522 (R): CB 29.929 29.929 29.851 0.078 RESID 522 (R): H 7.688 7.688 8.358 -0.670 RESID 523 (K): N 120.201 120.201 119.373 0.828 RESID 523 (K): HA 3.998 3.998 4.180 -0.182 RESID 523 (K): C 180.766 180.766 178.472 2.294 RESID 523 (K): CA 59.113 59.113 58.171 0.942 RESID 523 (K): CB 31.681 31.681 32.484 -0.804 RESID 523 (K): H 8.144 8.144 7.657 0.487 RESID 524 (V): N 122.946 122.946 120.297 2.649 RESID 524 (V): HA 3.206 3.206 3.994 -0.788 RESID 524 (V): C 177.447 177.447 177.365 0.082 RESID 524 (V): CA 67.707 67.707 64.855 2.852 RESID 524 (V): CB 31.564 31.564 31.380 0.184 RESID 524 (V): H 8.499 8.499 8.361 0.138 RESID 525 (A): N 121.366 121.366 119.776 1.590 RESID 525 (A): HA 4.059 4.059 4.209 -0.150 RESID 525 (A): C 179.495 179.495 177.691 1.804 RESID 525 (A): CA 54.805 54.805 54.031 0.774 RESID 525 (A): CB 17.868 17.868 18.343 -0.475 RESID 525 (A): H 7.531 7.531 7.968 -0.437 RESID 526 (N): N 112.552 112.552 114.702 -2.150 RESID 526 (N): HA 4.485 4.485 4.702 -0.217 RESID 526 (N): C 176.029 176.029 176.486 -0.457 RESID 526 (N): CA 54.791 54.791 55.208 -0.416 RESID 526 (N): CB 39.349 39.349 39.135 0.214 RESID 526 (N): H 7.811 7.811 7.444 0.367 RESID 527 (T): N 116.217 116.217 114.170 2.047 RESID 527 (T): HA 3.811 3.811 3.843 -0.032 RESID 527 (T): C 174.620 174.620 175.306 -0.686 RESID 527 (T): CA 65.862 65.862 64.820 1.042 RESID 527 (T): CB 69.388 69.388 69.021 0.367 RESID 527 (T): H 7.710 7.710 7.613 0.097 RESID 528 (F): N 119.741 119.741 121.767 -2.026 RESID 528 (F): HA 4.222 4.222 4.485 -0.263 RESID 528 (F): C 174.476 174.476 174.920 -0.444 RESID 528 (F): CA 56.401 56.401 56.712 -0.311 RESID 528 (F): CB 37.728 37.728 36.736 0.992 RESID 528 (F): H 7.733 7.733 8.060 -0.327 RESID 529 (K): N 119.379 119.379 122.173 -2.794 RESID 529 (K): HA 4.604 4.604 4.336 0.268 RESID 529 (K): C 176.161 176.161 175.813 0.348 RESID 529 (K): CA 54.778 54.778 55.634 -0.856 RESID 529 (K): CB 32.836 32.836 32.028 0.808 RESID 529 (K): H 7.092 7.092 7.260 -0.168 RESID 530 (P): HA 4.332 4.332 4.339 -0.007 RESID 530 (P): C 178.716 178.716 177.759 0.957 RESID 530 (P): CA 66.015 66.015 65.457 0.558 RESID 530 (P): CB 32.163 32.163 31.887 0.276 RESID 531 (H): N 114.389 114.389 114.993 -0.604 RESID 531 (H): HA 4.511 4.511 4.481 0.030 RESID 531 (H): C 177.418 177.418 175.854 1.564 RESID 531 (H): CA 58.915 58.915 58.371 0.544 RESID 531 (H): CB 28.954 28.954 28.640 0.314 RESID 531 (H): H 8.886 8.886 8.522 0.364 RESID 532 (R): N 120.008 120.008 115.174 4.834 RESID 532 (R): HA 4.275 4.275 4.360 -0.085 RESID 532 (R): C 178.359 178.359 176.092 2.267 RESID 532 (R): CA 57.885 57.885 56.232 1.653 RESID 532 (R): CB 30.175 30.175 30.559 -0.385 RESID 532 (R): H 7.484 7.484 7.264 0.220 RESID 533 (L): N 119.739 119.739 120.150 -0.411 RESID 533 (L): HA 4.155 4.155 4.420 -0.265 RESID 533 (L): C 179.339 179.339 179.957 -0.618 RESID 533 (L): CA 57.764 57.764 58.326 -0.562 RESID 533 (L): CB 40.910 40.910 41.709 -0.799 RESID 533 (L): H 7.914 7.914 7.383 0.531 RESID 534 (Q): N 118.297 118.297 119.638 -1.341 RESID 534 (Q): HA 4.063 4.063 4.167 -0.104 RESID 534 (Q): C 178.342 178.342 178.024 0.318 RESID 534 (Q): CA 58.353 58.353 58.881 -0.528 RESID 534 (Q): CB 28.372 28.372 28.283 0.089 RESID 534 (Q): H 8.500 8.500 8.686 -0.186 RESID 535 (A): N 122.656 122.656 122.140 0.516 RESID 535 (A): HA 4.228 4.228 4.257 -0.029 RESID 535 (A): C 180.402 180.402 178.828 1.574 RESID 535 (A): CA 54.676 54.676 53.625 1.051 RESID 535 (A): CB 18.251 18.251 18.276 -0.025 RESID 535 (A): H 7.927 7.927 8.358 -0.431 RESID 536 (R): N 118.026 118.026 119.400 -1.374 RESID 536 (R): HA 4.222 4.222 4.195 0.027 RESID 536 (R): C 178.212 178.212 178.050 0.162 RESID 536 (R): CA 57.615 57.615 58.981 -1.366 RESID 536 (R): CB 28.892 28.892 30.180 -1.288 RESID 536 (R): H 7.999 7.999 8.022 -0.023 RESID 537 (K): N 121.601 121.601 118.176 3.425 RESID 537 (K): HA 3.203 3.203 4.427 -1.224 RESID 537 (K): C 177.673 177.673 178.628 -0.955 RESID 537 (K): CA 58.975 58.975 58.708 0.267 RESID 537 (K): CB 32.123 32.123 31.955 0.168 RESID 537 (K): H 8.030 8.030 7.980 0.050 RESID 538 (A): N 121.203 121.203 123.445 -2.242 RESID 538 (A): HA 4.118 4.118 4.197 -0.079 RESID 538 (A): C 180.306 180.306 179.477 0.829 RESID 538 (A): CA 54.621 54.621 54.942 -0.321 RESID 538 (A): CB 18.087 18.087 18.467 -0.380 RESID 538 (A): H 8.129 8.129 8.221 -0.092 RESID 539 (M): N 117.981 117.981 116.691 1.290 RESID 539 (M): HA 4.247 4.247 4.383 -0.136 RESID 539 (M): C 177.675 177.675 178.603 -0.928 RESID 539 (M): CA 57.837 57.837 58.753 -0.916 RESID 539 (M): CB 32.607 32.607 32.705 -0.098 RESID 539 (M): H 7.821 7.821 7.607 0.214 RESID 540 (W): N 122.038 122.038 121.477 0.561 RESID 540 (W): HA 4.392 4.392 4.250 0.142 RESID 540 (W): C 177.624 177.624 177.852 -0.228 RESID 540 (W): CA 60.142 60.142 60.655 -0.513 RESID 540 (W): CB 28.595 28.595 28.742 -0.147 RESID 540 (W): H 7.884 7.884 8.882 -0.998 RESID 541 (R): N 119.798 119.798 117.427 2.371 RESID 541 (R): HA 3.493 3.493 3.845 -0.352 RESID 541 (R): C 177.930 177.930 178.640 -0.710 RESID 541 (R): CA 58.114 58.114 59.402 -1.288 RESID 541 (R): CB 30.185 30.185 30.050 0.135 RESID 541 (R): H 8.418 8.418 7.775 0.643 RESID 542 (K): N 119.514 119.514 118.334 1.180 RESID 542 (K): HA 4.062 4.062 4.135 -0.073 RESID 542 (K): C 178.340 178.340 179.550 -1.210 RESID 542 (K): CA 58.531 58.531 58.968 -0.437 RESID 542 (K): CB 32.362 32.362 31.951 0.411 RESID 542 (K): H 7.761 7.761 8.220 -0.459 RESID 543 (E): N 119.434 119.434 119.154 0.280 RESID 543 (E): HA 4.037 4.037 4.161 -0.124 RESID 543 (E): C 178.129 178.129 178.432 -0.303 RESID 543 (E): CA 58.090 58.090 58.639 -0.548 RESID 543 (E): CB 29.169 29.169 29.072 0.097 RESID 543 (E): H 7.951 7.951 8.406 -0.455 RESID 544 (Q): N 118.371 118.371 117.020 1.351 RESID 544 (Q): HA 3.836 3.836 4.279 -0.443 RESID 544 (Q): C 177.303 177.303 176.322 0.981 RESID 544 (Q): CA 57.026 57.026 56.752 0.274 RESID 544 (Q): CB 28.677 28.677 28.858 -0.181 RESID 544 (Q): H 8.034 8.034 7.683 0.351 N HA C CA CB H RESID 388 (S): 2.911 0.038 0.063 -0.910 0.770 0.081 RESID 389 (S): 4.104 -0.068 1.149 0.994 -0.259 0.681 RESID 390 (S): -1.233 -0.087 -0.525 0.730 0.492 0.835 RESID 391 (E): -4.003 -0.012 0.210 0.674 0.088 -0.084 RESID 392 (Q): 1.814 -0.077 -0.604 0.534 -0.930 -0.040 RESID 393 (K): -1.109 0.056 -2.110 -0.821 0.663 -0.280 RESID 394 (F): -2.727 -0.363 -0.521 -1.014 1.903 -0.953 RESID 395 (Y): -1.486 -0.165 -0.271 1.186 -0.718 0.139 RESID 396 (N): -0.279 -0.175 2.103 1.870 -2.210 -0.404 RESID 397 (F): -4.016 0.773 -0.886 -0.722 0.708 -0.556 RESID 398 (V): -3.563 0.283 -2.548 -2.437 1.283 -0.387 RESID 399 (I): -3.231 0.376 -1.591 -0.938 2.018 0.112 RESID 400 (L): 0.306 0.687 0.897 0.073 1.770 0.658 RESID 401 (H): -7.620 1.254 0.714 -0.338 2.653 -0.694 RESID 402 (A): 3.166 0.135 4.508 0.090 -0.836 0.856 RESID 403 (R): 13.227 -0.198 2.073 3.583 -0.976 1.538 RESID 404 (A): -0.320 -0.353 1.264 1.802 0.139 0.639 RESID 405 (D): -6.250 0.144 0.984 -0.565 1.559 -0.460 RESID 406 (E): 0.915 -0.903 -0.975 0.129 -0.125 -0.732 RESID 407 (H): -4.431 0.036 0.170 0.491 -0.554 0.204 RESID 408 (I): 0.781 0.181 -1.961 1.030 1.221 -0.196 RESID 409 (A): -1.838 -0.241 -1.179 0.746 -0.162 -0.076 RESID 410 (L): -1.270 -0.191 0.240 0.354 0.103 -0.458 RESID 411 (R): 2.745 -0.165 2.144 1.399 -1.515 -0.426 RESID 412 (V): -0.094 -0.669 -0.382 2.332 -0.403 0.546 RESID 413 (R): 1.250 -0.385 -1.664 0.794 0.238 0.283 RESID 414 (E): -1.813 -0.171 0.184 0.736 -0.297 0.039 RESID 415 (K): 2.301 0.155 -1.093 0.298 0.928 0.758 RESID 416 (L): -0.674 0.004 0.586 -0.095 -0.141 -0.192 RESID 417 (E): -0.419 0.148 2.773 -0.041 -0.497 -0.131 RESID 418 (A): 3.651 0.133 0.112 0.171 -0.639 0.232 RESID 419 (L): 1.762 0.356 -1.417 -1.808 -0.552 -0.058 RESID 420 (G): 1.451 ----- -0.030 0.145 ----- -0.143 RESID 421 (V): 0.059 0.441 ----- -2.415 -2.068 -0.046 RESID 422 (P): ----- -0.068 -0.721 0.114 0.228 ----- RESID 423 (D): -5.846 -0.105 -2.540 -0.763 -1.783 -0.069 RESID 424 (G): -3.100 ----- 1.394 -2.099 ----- -0.016 RESID 425 (A): -1.506 0.261 1.807 -0.906 2.717 0.458 RESID 426 (T): -1.743 0.412 -0.029 -0.647 -1.284 0.257 RESID 427 (F): -3.029 -0.404 -2.250 2.940 -0.600 0.271 RESID 428 (C): 4.574 -1.903 -1.124 0.844 -4.862 0.104 RESID 429 (E): 8.786 -0.388 -1.148 -0.025 0.156 -0.197 RESID 430 (D): -0.413 0.091 0.742 -1.376 1.614 0.036 RESID 431 (F): -2.755 0.002 -0.866 -0.601 -1.087 -0.682 RESID 432 (Q): 0.549 0.124 -0.471 -1.538 1.399 -0.150 RESID 433 (V): 4.863 0.045 -0.315 0.803 0.438 0.510 RESID 434 (H): 4.600 0.600 -0.594 -2.421 0.051 0.696 RESID 435 (G): 3.996 ----- -1.379 -0.111 ----- 0.523 RESID 436 (R): -1.161 -0.156 1.820 1.343 0.979 0.294 RESID 437 (G): 4.744 ----- 0.266 -0.181 ----- 0.714 RESID 438 (E): -0.061 -0.088 0.299 -0.008 -0.321 -0.394 RESID 439 (L): 3.882 -0.428 0.676 1.685 -0.050 0.692 RESID 440 (S): 0.637 -0.101 -0.137 0.489 0.502 0.178 RESID 441 (C): ----- -0.862 ----- -2.623 ----- ----- RESID 442 (L): ----- -1.264 -0.058 0.862 -1.645 ----- RESID 443 (Q): 0.058 -0.318 0.558 0.105 0.910 0.024 RESID 444 (D): 0.337 0.745 1.133 0.881 1.706 -0.998 RESID 445 (A): 0.226 -0.374 -0.485 0.593 -1.906 -0.708 RESID 446 (I): -0.153 -0.141 1.367 -0.675 -0.404 0.706 RESID 447 (D): -1.593 -0.038 0.273 0.876 -1.200 0.499 RESID 448 (H): -5.639 0.985 -4.640 -1.640 -1.436 -0.740 RESID 449 (S): -2.052 0.686 -0.863 -1.364 1.374 -0.494 RESID 450 (A): -1.928 0.182 0.121 0.237 -0.650 -0.363 RESID 451 (F): -1.135 0.371 -0.392 0.658 2.102 -0.761 RESID 452 (I): 0.474 0.369 -1.126 -1.533 1.275 0.002 RESID 453 (I): -0.410 0.246 -0.101 -1.066 -1.268 1.338 RESID 454 (L): -2.137 -0.288 -2.026 -0.474 -0.320 -0.714 RESID 455 (L): -1.702 -0.080 -3.008 0.555 0.465 -0.577 RESID 456 (L): 0.196 -0.451 -1.296 1.107 1.945 0.066 RESID 457 (T): 2.091 -0.192 0.434 0.383 0.706 -1.069 RESID 458 (S): -2.558 0.112 -0.549 -0.049 0.026 0.131 RESID 459 (N): -2.551 -0.119 0.389 -0.001 0.186 0.546 RESID 460 (F): 4.917 -0.114 0.700 0.842 -0.385 -0.379 RESID 461 (D): ----- -0.041 -0.590 0.714 -2.884 ----- RESID 462 (C): 3.263 -0.389 -0.809 2.500 -1.469 -0.162 RESID 463 (R): -0.747 -0.160 0.384 1.099 0.706 0.239 RESID 464 (L): 1.315 -0.287 1.535 -0.084 0.383 0.404 RESID 465 (S): -3.025 0.123 -0.552 0.437 0.406 0.126 RESID 466 (L): -3.384 -0.050 1.189 0.131 -0.333 0.040 RESID 467 (H): -1.274 0.305 -0.110 0.222 -0.801 -0.005 RESID 468 (Q): 0.278 0.046 1.161 0.614 -0.018 -0.043 RESID 469 (V): -0.052 -0.110 -0.924 1.193 0.520 1.071 RESID 470 (N): 0.019 -0.064 0.811 -0.077 -0.734 -0.121 RESID 471 (Q): -1.859 -0.130 1.003 0.327 0.447 -0.107 RESID 472 (A): 1.903 0.125 1.170 0.832 -0.639 -0.521 RESID 473 (M): -2.632 0.152 -1.485 -1.177 0.063 0.146 RESID 474 (M): -0.271 0.132 -0.263 -0.984 0.845 -0.576 RESID 475 (S): -1.234 -0.002 -0.655 0.440 -0.016 -0.462 RESID 476 (N): 0.350 -0.098 1.102 -0.093 -0.048 -0.181 RESID 477 (L): -1.412 -0.308 0.545 0.908 -0.645 0.146 RESID 478 (T): -3.013 0.193 -0.504 -1.669 1.148 0.008 RESID 479 (R): 1.481 -0.100 -1.210 -1.577 -0.353 -0.280 RESID 480 (Q): 3.459 -0.063 -0.776 0.641 -0.238 0.448 RESID 481 (G): -1.879 ----- -1.228 -1.209 ----- 0.500 RESID 482 (S): 0.757 0.082 ----- 0.703 -0.412 0.104 RESID 483 (P): ----- -0.111 0.455 0.918 -0.011 ----- RESID 484 (D): -1.591 -0.107 0.558 -0.193 0.871 0.095 RESID 485 (C): -4.200 0.057 -0.654 -0.469 0.759 0.249 RESID 486 (V): 1.373 0.420 -0.066 -0.042 -1.458 0.150 RESID 487 (I): 1.580 0.294 ----- -0.206 1.706 0.180 RESID 488 (P): ----- -0.224 -2.283 0.666 2.515 ----- RESID 489 (F): 2.063 0.564 -1.004 -2.206 2.667 1.293 RESID 490 (L): 6.612 0.331 -0.715 -0.081 -1.519 0.885 RESID 491 (P): ----- 0.829 0.789 -0.129 -0.753 ----- RESID 492 (L): 0.558 -1.222 -0.465 0.297 0.389 -0.207 RESID 493 (E): -2.537 -0.231 1.103 1.823 -0.218 1.820 RESID 494 (S): 2.898 -0.091 -0.431 -0.812 -1.335 0.654 RESID 495 (S): 1.635 -0.113 ----- -0.215 -0.325 0.442 RESID 496 (P): ----- -0.487 -0.193 0.236 -0.626 ----- RESID 497 (A): -2.791 0.112 -0.055 -0.875 0.376 -0.247 RESID 498 (Q): -0.323 0.085 -0.314 -0.495 0.724 -0.155 RESID 499 (L): -0.289 0.013 -0.016 -0.064 -0.689 -0.361 RESID 500 (S): 3.200 0.100 0.648 -0.036 0.143 0.172 RESID 501 (S): 3.003 -0.073 1.224 0.766 -0.367 0.306 RESID 502 (D): -0.214 -0.055 -0.642 -0.443 0.004 0.033 RESID 503 (T): -1.125 0.013 -0.561 0.108 -0.178 0.330 RESID 504 (A): -0.808 -0.163 1.775 0.607 -0.275 0.157 RESID 505 (S): -0.356 -0.038 1.315 0.732 -0.528 0.234 RESID 506 (L): 1.471 0.019 0.077 -0.193 -0.224 0.016 RESID 507 (L): -0.790 -0.243 0.404 -0.376 -0.929 -0.564 RESID 508 (S): -0.490 -0.141 0.157 1.572 1.102 -0.460 RESID 509 (G): -1.843 ----- -0.482 0.367 ----- 0.418 RESID 510 (L): -1.662 0.532 -0.010 -1.464 0.450 -0.011 RESID 511 (V): 4.704 -0.295 -0.589 2.078 0.245 0.516 RESID 512 (R): -3.669 0.683 0.974 -1.563 3.228 -0.311 RESID 513 (L): -5.703 0.100 -1.026 -0.821 0.400 0.083 RESID 514 (D): -1.248 0.418 2.263 -0.113 -2.249 0.742 RESID 515 (E): 9.737 -1.103 1.027 2.020 0.591 0.653 RESID 516 (H): -1.024 -0.696 0.848 2.800 -2.122 0.389 RESID 517 (S): -4.315 -0.225 1.449 1.114 -0.493 -0.332 RESID 518 (Q): 5.287 -0.197 1.242 1.385 -0.329 0.363 RESID 519 (I): -7.400 0.501 -1.327 -0.600 -1.840 0.149 RESID 520 (F): -1.278 0.112 -0.561 1.383 1.163 -0.298 RESID 521 (A): -3.274 0.202 1.029 0.901 -0.280 0.535 RESID 522 (R): 1.562 -0.047 0.343 0.344 0.078 -0.670 RESID 523 (K): 0.828 -0.182 2.294 0.942 -0.804 0.487 RESID 524 (V): 2.649 -0.788 0.082 2.852 0.184 0.138 RESID 525 (A): 1.590 -0.150 1.804 0.774 -0.475 -0.437 RESID 526 (N): -2.150 -0.217 -0.457 -0.416 0.214 0.367 RESID 527 (T): 2.047 -0.032 -0.686 1.042 0.367 0.097 RESID 528 (F): -2.026 -0.263 -0.444 -0.311 0.992 -0.327 RESID 529 (K): -2.794 0.268 0.348 -0.856 0.808 -0.168 RESID 530 (P): ----- -0.007 0.957 0.558 0.276 ----- RESID 531 (H): -0.604 0.030 1.564 0.544 0.314 0.364 RESID 532 (R): 4.834 -0.085 2.267 1.653 -0.385 0.220 RESID 533 (L): -0.411 -0.265 -0.618 -0.562 -0.799 0.531 RESID 534 (Q): -1.341 -0.104 0.318 -0.528 0.089 -0.186 RESID 535 (A): 0.516 -0.029 1.574 1.051 -0.025 -0.431 RESID 536 (R): -1.374 0.027 0.162 -1.366 -1.288 -0.023 RESID 537 (K): 3.425 -1.224 -0.955 0.267 0.168 0.050 RESID 538 (A): -2.242 -0.079 0.829 -0.321 -0.380 -0.092 RESID 539 (M): 1.290 -0.136 -0.928 -0.916 -0.098 0.214 RESID 540 (W): 0.561 0.142 -0.228 -0.513 -0.147 -0.998 RESID 541 (R): 2.371 -0.352 -0.710 -1.288 0.135 0.643 RESID 542 (K): 1.180 -0.073 -1.210 -0.437 0.411 -0.459 RESID 543 (E): 0.280 -0.124 -0.303 -0.548 0.097 -0.455 RESID 544 (Q): 1.351 -0.443 0.981 0.274 -0.181 0.351 DATA CS_STAT_INFO N RMS: 3.051 ppm Count: 149 Average Difference: -0.010 +/- 3.061 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 164 Average Difference: 0.034 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.212 ppm Count: 153 Average Difference: -0.007 +/- 1.216 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 158 Average Difference: -0.118 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 151 Average Difference: 0.013 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 149 Average Difference: -0.063 +/- 0.500 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 119.598 4.548 RESID 387 (E): HA 4.439 4.439 4.568 -0.129 RESID 387 (E): C 176.100 176.100 176.125 -0.025 RESID 387 (E): CA 56.420 56.420 55.935 0.485 RESID 387 (E): CB 30.366 30.366 30.330 0.036 RESID 387 (E): H 8.902 8.902 8.280 0.622 RESID 388 (S): N 117.607 117.607 116.907 0.700 RESID 388 (S): HA 4.503 4.503 4.657 -0.154 RESID 388 (S): C 174.684 174.684 174.001 0.683 RESID 388 (S): CA 58.374 58.374 57.984 0.390 RESID 388 (S): CB 63.849 63.849 62.953 0.896 RESID 388 (S): H 8.613 8.613 8.697 -0.084 RESID 389 (S): N 117.752 117.752 118.576 -0.824 RESID 389 (S): HA 4.511 4.511 4.108 0.403 RESID 389 (S): C 174.805 174.805 174.456 0.349 RESID 389 (S): CA 58.504 58.504 58.959 -0.455 RESID 389 (S): CB 63.758 63.758 62.354 1.404 RESID 389 (S): H 8.508 8.508 8.537 -0.029 RESID 390 (S): N 117.479 117.479 116.559 0.920 RESID 390 (S): HA 4.469 4.469 4.224 0.245 RESID 390 (S): C 174.484 174.484 174.943 -0.459 RESID 390 (S): CA 58.619 58.619 59.414 -0.795 RESID 390 (S): CB 63.764 63.764 63.151 0.613 RESID 390 (S): H 8.398 8.398 8.211 0.187 RESID 391 (E): N 122.274 122.274 126.074 -3.800 RESID 391 (E): HA 4.309 4.309 4.406 -0.097 RESID 391 (E): C 176.260 176.260 175.993 0.267 RESID 391 (E): CA 56.530 56.530 55.096 1.434 RESID 391 (E): CB 30.322 30.322 30.250 0.072 RESID 391 (E): H 8.305 8.305 8.045 0.260 RESID 392 (Q): N 121.310 121.310 119.984 1.326 RESID 392 (Q): HA 4.315 4.315 3.949 0.366 RESID 392 (Q): C 175.092 175.092 175.322 -0.230 RESID 392 (Q): CA 55.606 55.606 56.274 -0.668 RESID 392 (Q): CB 29.730 29.730 28.506 1.224 RESID 392 (Q): H 8.355 8.355 8.417 -0.062 RESID 393 (K): N 123.136 123.136 123.662 -0.526 RESID 393 (K): HA 4.156 4.156 3.900 0.256 RESID 393 (K): C 173.491 173.491 175.150 -1.659 RESID 393 (K): CA 55.798 55.798 57.027 -1.229 RESID 393 (K): CB 33.717 33.717 32.338 1.379 RESID 393 (K): H 8.124 8.124 8.157 -0.033 RESID 394 (F): N 121.590 121.590 122.005 -0.415 RESID 394 (F): HA 4.305 4.305 4.207 0.098 RESID 394 (F): C 174.274 174.274 173.351 0.923 RESID 394 (F): CA 56.506 56.506 56.021 0.485 RESID 394 (F): CB 41.095 41.095 42.214 -1.119 RESID 394 (F): H 7.698 7.698 8.000 -0.302 RESID 395 (Y): N 125.520 125.520 117.801 7.719 RESID 395 (Y): HA 4.599 4.599 4.875 -0.276 RESID 395 (Y): C 175.771 175.771 175.779 -0.008 RESID 395 (Y): CA 56.834 56.834 56.395 0.439 RESID 395 (Y): CB 39.240 39.240 39.903 -0.663 RESID 395 (Y): H 8.392 8.392 8.366 0.026 RESID 396 (N): N 119.959 119.959 120.316 -0.357 RESID 396 (N): HA 4.844 4.844 4.990 -0.146 RESID 396 (N): C 175.695 175.695 173.561 2.134 RESID 396 (N): CA 55.267 55.267 53.871 1.396 RESID 396 (N): CB 38.726 38.726 41.764 -3.038 RESID 396 (N): H 8.698 8.698 8.957 -0.259 RESID 397 (F): N 108.003 108.003 111.648 -3.645 RESID 397 (F): HA 5.835 5.835 4.915 0.920 RESID 397 (F): C 171.769 171.769 172.918 -1.149 RESID 397 (F): CA 55.640 55.640 56.766 -1.126 RESID 397 (F): CB 41.175 41.175 39.575 1.600 RESID 397 (F): H 6.945 6.945 7.450 -0.505 RESID 398 (V): N 116.859 116.859 121.897 -5.038 RESID 398 (V): HA 4.632 4.632 4.147 0.485 RESID 398 (V): C 173.392 173.392 175.645 -2.253 RESID 398 (V): CA 58.524 58.524 60.869 -2.345 RESID 398 (V): CB 34.191 34.191 33.084 1.107 RESID 398 (V): H 8.248 8.248 8.729 -0.481 RESID 399 (I): N 126.593 126.593 131.061 -4.468 RESID 399 (I): HA 4.669 4.669 4.535 0.134 RESID 399 (I): C 174.745 174.745 175.965 -1.220 RESID 399 (I): CA 60.413 60.413 60.536 -0.123 RESID 399 (I): CB 39.068 39.068 37.415 1.653 RESID 399 (I): H 8.813 8.813 8.308 0.505 RESID 400 (L): N 131.458 131.458 131.256 0.202 RESID 400 (L): HA 5.461 5.461 4.209 1.252 RESID 400 (L): C 175.546 175.546 174.811 0.735 RESID 400 (L): CA 54.141 54.141 54.978 -0.837 RESID 400 (L): CB 42.434 42.434 39.355 3.079 RESID 400 (L): H 9.646 9.646 8.868 0.778 RESID 401 (H): N 115.280 115.280 121.218 -5.938 RESID 401 (H): HA 5.315 5.315 4.540 0.775 RESID 401 (H): C 173.824 173.824 172.919 0.905 RESID 401 (H): CA 53.036 53.036 53.716 -0.680 RESID 401 (H): CB 34.520 34.520 32.746 1.774 RESID 401 (H): H 7.941 7.941 8.177 -0.236 RESID 402 (A): N 124.127 124.127 119.993 4.134 RESID 402 (A): HA 4.716 4.716 4.480 0.236 RESID 402 (A): C 181.612 181.612 177.957 3.655 RESID 402 (A): CA 51.171 51.171 49.528 1.643 RESID 402 (A): CB 19.500 19.500 21.535 -2.035 RESID 402 (A): H 9.537 9.537 8.523 1.014 RESID 403 (R): N 131.985 131.985 121.085 10.900 RESID 403 (R): HA 4.060 4.060 3.998 0.062 RESID 403 (R): C 178.742 178.742 176.169 2.573 RESID 403 (R): CA 60.863 60.863 58.336 2.527 RESID 403 (R): CB 29.463 29.463 29.216 0.247 RESID 403 (R): H 10.351 10.351 8.927 1.424 RESID 404 (A): N 119.191 119.191 118.956 0.235 RESID 404 (A): HA 4.234 4.234 4.584 -0.350 RESID 404 (A): C 177.719 177.719 176.127 1.592 RESID 404 (A): CA 54.034 54.034 51.866 2.168 RESID 404 (A): CB 18.781 18.781 18.780 0.001 RESID 404 (A): H 8.993 8.993 7.987 1.006 RESID 405 (D): N 113.590 113.590 119.656 -6.066 RESID 405 (D): HA 4.993 4.993 4.990 0.003 RESID 405 (D): C 176.722 176.722 175.540 1.182 RESID 405 (D): CA 53.385 53.385 53.837 -0.452 RESID 405 (D): CB 42.861 42.861 41.572 1.289 RESID 405 (D): H 7.682 7.682 8.529 -0.847 RESID 406 (E): N 122.708 122.708 122.038 0.670 RESID 406 (E): HA 3.070 3.070 3.748 -0.678 RESID 406 (E): C 176.516 176.516 177.398 -0.882 RESID 406 (E): CA 60.631 60.631 60.539 0.092 RESID 406 (E): CB 29.773 29.773 29.861 -0.088 RESID 406 (E): H 7.718 7.718 8.454 -0.736 RESID 407 (H): N 114.383 114.383 116.957 -2.574 RESID 407 (H): HA 4.240 4.240 4.215 0.025 RESID 407 (H): C 177.423 177.423 177.345 0.078 RESID 407 (H): CA 59.169 59.169 58.609 0.560 RESID 407 (H): CB 27.784 27.784 27.989 -0.205 RESID 407 (H): H 8.968 8.968 8.899 0.069 RESID 408 (I): N 120.740 120.740 120.165 0.575 RESID 408 (I): HA 3.497 3.497 3.394 0.103 RESID 408 (I): C 176.712 176.712 177.593 -0.881 RESID 408 (I): CA 64.645 64.645 64.102 0.543 RESID 408 (I): CB 38.068 38.068 37.144 0.924 RESID 408 (I): H 6.892 6.892 6.739 0.153 RESID 409 (A): N 120.791 120.791 122.074 -1.283 RESID 409 (A): HA 3.476 3.476 3.668 -0.192 RESID 409 (A): C 178.342 178.342 179.458 -1.116 RESID 409 (A): CA 55.587 55.587 55.047 0.540 RESID 409 (A): CB 17.885 17.885 17.852 0.033 RESID 409 (A): H 7.699 7.699 7.743 -0.044 RESID 410 (L): N 115.828 115.828 116.425 -0.597 RESID 410 (L): HA 3.834 3.834 3.854 -0.020 RESID 410 (L): C 178.629 178.629 179.002 -0.373 RESID 410 (L): CA 57.982 57.982 57.461 0.521 RESID 410 (L): CB 41.298 41.298 40.736 0.562 RESID 410 (L): H 7.881 7.881 8.336 -0.455 RESID 411 (R): N 121.230 121.230 118.357 2.873 RESID 411 (R): HA 3.942 3.942 4.095 -0.153 RESID 411 (R): C 179.847 179.847 178.410 1.437 RESID 411 (R): CA 59.838 59.838 58.994 0.844 RESID 411 (R): CB 28.825 28.825 30.403 -1.578 RESID 411 (R): H 7.399 7.399 7.682 -0.283 RESID 412 (V): N 120.426 120.426 121.523 -1.097 RESID 412 (V): HA 3.306 3.306 3.897 -0.591 RESID 412 (V): C 176.961 176.961 178.070 -1.109 RESID 412 (V): CA 67.037 67.037 65.827 1.210 RESID 412 (V): CB 31.334 31.334 31.077 0.257 RESID 412 (V): H 8.680 8.680 8.144 0.536 RESID 413 (R): N 120.592 120.592 118.529 2.063 RESID 413 (R): HA 3.837 3.837 4.119 -0.282 RESID 413 (R): C 177.859 177.859 179.317 -1.458 RESID 413 (R): CA 60.723 60.723 59.852 0.871 RESID 413 (R): CB 29.767 29.767 29.556 0.211 RESID 413 (R): H 8.419 8.419 8.385 0.034 RESID 414 (E): N 116.197 116.197 118.125 -1.928 RESID 414 (E): HA 4.001 4.001 4.098 -0.097 RESID 414 (E): C 178.769 178.769 179.264 -0.495 RESID 414 (E): CA 59.263 59.263 58.802 0.461 RESID 414 (E): CB 29.323 29.323 29.430 -0.107 RESID 414 (E): H 7.851 7.851 7.663 0.188 RESID 415 (K): N 122.677 122.677 119.808 2.869 RESID 415 (K): HA 4.190 4.190 4.124 0.066 RESID 415 (K): C 178.257 178.257 179.106 -0.849 RESID 415 (K): CA 59.027 59.027 58.704 0.323 RESID 415 (K): CB 32.981 32.981 32.046 0.935 RESID 415 (K): H 8.252 8.252 7.890 0.362 RESID 416 (L): N 118.059 118.059 118.071 -0.012 RESID 416 (L): HA 3.821 3.821 4.242 -0.421 RESID 416 (L): C 179.178 179.178 178.033 1.145 RESID 416 (L): CA 58.437 58.437 57.627 0.810 RESID 416 (L): CB 41.014 41.014 42.132 -1.118 RESID 416 (L): H 8.532 8.532 8.430 0.102 RESID 417 (E): N 118.026 118.026 118.688 -0.662 RESID 417 (E): HA 4.326 4.326 4.388 -0.062 RESID 417 (E): C 181.541 181.541 177.628 3.913 RESID 417 (E): CA 59.090 59.090 58.069 1.022 RESID 417 (E): CB 28.687 28.687 29.353 -0.666 RESID 417 (E): H 8.027 8.027 8.362 -0.335 RESID 418 (A): N 124.542 124.542 120.186 4.356 RESID 418 (A): HA 4.220 4.220 4.280 -0.060 RESID 418 (A): C 179.875 179.875 177.675 2.200 RESID 418 (A): CA 54.715 54.715 53.640 1.075 RESID 418 (A): CB 17.771 17.771 19.156 -1.385 RESID 418 (A): H 8.332 8.332 7.620 0.712 RESID 419 (L): N 118.734 118.734 116.330 2.404 RESID 419 (L): HA 4.334 4.334 4.665 -0.331 RESID 419 (L): C 176.606 176.606 177.882 -1.276 RESID 419 (L): CA 55.011 55.011 55.609 -0.598 RESID 419 (L): CB 41.788 41.788 43.454 -1.666 RESID 419 (L): H 7.810 7.810 7.694 0.116 RESID 420 (G): N 105.310 105.310 105.552 -0.242 RESID 420 (G): C 173.651 173.651 173.826 -0.175 RESID 420 (G): CA 45.299 45.299 45.767 -0.468 RESID 420 (G): H 7.686 7.686 8.076 -0.390 RESID 421 (V): N 123.290 123.290 124.242 -0.952 RESID 421 (V): HA 4.430 4.430 4.038 0.392 RESID 421 (V): CA 59.185 59.185 61.245 -2.061 RESID 421 (V): CB 30.438 30.438 31.897 -1.459 RESID 421 (V): H 8.047 8.047 8.117 -0.070 RESID 422 (P): HA 4.546 4.546 4.774 -0.228 RESID 422 (P): C 176.327 176.327 177.462 -1.135 RESID 422 (P): CA 62.616 62.616 62.564 0.052 RESID 422 (P): CB 33.257 33.257 33.332 -0.075 RESID 423 (D): N 112.147 112.147 118.373 -6.226 RESID 423 (D): HA 4.371 4.371 4.414 -0.043 RESID 423 (D): C 175.129 175.129 177.549 -2.420 RESID 423 (D): CA 55.186 55.186 56.660 -1.474 RESID 423 (D): CB 38.969 38.969 41.046 -2.077 RESID 423 (D): H 8.587 8.587 8.508 0.079 RESID 424 (G): N 106.024 106.024 107.795 -1.771 RESID 424 (G): C 173.482 173.482 172.150 1.332 RESID 424 (G): CA 42.862 42.862 45.122 -2.260 RESID 424 (G): H 8.351 8.351 8.398 -0.047 RESID 425 (A): N 118.974 118.974 120.981 -2.007 RESID 425 (A): HA 4.432 4.432 4.390 0.042 RESID 425 (A): C 176.170 176.170 174.704 1.466 RESID 425 (A): CA 50.699 50.699 51.723 -1.024 RESID 425 (A): CB 21.805 21.805 19.988 1.817 RESID 425 (A): H 7.132 7.132 6.901 0.231 RESID 426 (T): N 109.481 109.481 111.046 -1.565 RESID 426 (T): HA 5.010 5.010 4.660 0.350 RESID 426 (T): C 172.577 172.577 172.725 -0.148 RESID 426 (T): CA 60.184 60.184 60.391 -0.207 RESID 426 (T): CB 70.135 70.135 71.024 -0.889 RESID 426 (T): H 8.235 8.235 8.024 0.211 RESID 427 (F): N 120.512 120.512 124.423 -3.911 RESID 427 (F): HA 4.470 4.470 4.623 -0.153 RESID 427 (F): C 171.194 171.194 174.435 -3.241 RESID 427 (F): CA 58.832 58.832 57.582 1.250 RESID 427 (F): CB 42.270 42.270 41.268 1.002 RESID 427 (F): H 9.062 9.062 8.868 0.194 RESID 428 (C): N 127.207 127.207 128.207 -1.000 RESID 428 (C): HA 3.662 3.662 4.719 -1.057 RESID 428 (C): C 173.340 173.340 173.713 -0.373 RESID 428 (C): CA 56.585 56.585 56.268 0.317 RESID 428 (C): CB 27.599 27.599 28.402 -0.803 RESID 428 (C): H 7.581 7.581 8.674 -1.093 RESID 429 (E): N 127.820 127.820 128.634 -0.814 RESID 429 (E): HA 4.118 4.118 4.427 -0.309 RESID 429 (E): C 174.812 174.812 174.650 0.162 RESID 429 (E): CA 56.700 56.700 55.988 0.712 RESID 429 (E): CB 29.864 29.864 31.531 -1.667 RESID 429 (E): H 8.567 8.567 8.673 -0.106 RESID 430 (D): N 119.497 119.497 119.966 -0.469 RESID 430 (D): HA 4.537 4.537 4.604 -0.067 RESID 430 (D): C 175.805 175.805 176.799 -0.994 RESID 430 (D): CA 53.841 53.841 53.103 0.738 RESID 430 (D): CB 41.126 41.126 42.953 -1.827 RESID 430 (D): H 8.105 8.105 8.273 -0.168 RESID 431 (F): N 119.730 119.730 120.381 -0.651 RESID 431 (F): HA 4.534 4.534 4.550 -0.016 RESID 431 (F): C 174.990 174.990 175.824 -0.834 RESID 431 (F): CA 57.977 57.977 58.860 -0.883 RESID 431 (F): CB 39.428 39.428 38.865 0.563 RESID 431 (F): H 7.766 7.766 8.473 -0.707 RESID 432 (Q): N 120.736 120.736 118.772 1.964 RESID 432 (Q): HA 4.277 4.277 3.951 0.326 RESID 432 (Q): C 175.457 175.457 176.809 -1.352 RESID 432 (Q): CA 55.952 55.952 57.429 -1.477 RESID 432 (Q): CB 29.511 29.511 28.582 0.929 RESID 432 (Q): H 8.176 8.176 7.329 0.847 RESID 433 (V): N 120.168 120.168 113.917 6.251 RESID 433 (V): HA 4.023 4.023 4.093 -0.070 RESID 433 (V): C 175.658 175.658 175.781 -0.123 RESID 433 (V): CA 62.211 62.211 60.040 2.171 RESID 433 (V): CB 32.768 32.768 33.095 -0.327 RESID 433 (V): H 7.872 7.872 7.157 0.715 RESID 434 (H): N 122.265 122.265 115.292 6.973 RESID 434 (H): HA 4.768 4.768 4.672 0.096 RESID 434 (H): C 174.796 174.796 176.053 -1.257 RESID 434 (H): CA 55.152 55.152 55.950 -0.798 RESID 434 (H): CB 29.481 29.481 30.704 -1.223 RESID 434 (H): H 8.643 8.643 7.727 0.916 RESID 435 (G): N 110.149 110.149 107.006 3.143 RESID 435 (G): C 173.889 173.889 174.464 -0.575 RESID 435 (G): CA 45.142 45.142 45.643 -0.501 RESID 435 (G): H 8.512 8.512 8.092 0.420 RESID 436 (R): N 120.632 120.632 120.554 0.078 RESID 436 (R): HA 4.335 4.335 4.784 -0.449 RESID 436 (R): C 177.201 177.201 176.001 1.200 RESID 436 (R): CA 56.625 56.625 54.767 1.858 RESID 436 (R): CB 30.504 30.504 31.435 -0.931 RESID 436 (R): H 8.427 8.427 7.601 0.826 RESID 437 (G): N 110.952 110.952 107.685 3.267 RESID 437 (G): C 174.365 174.365 173.934 0.431 RESID 437 (G): CA 45.410 45.410 44.872 0.538 RESID 437 (G): H 8.701 8.701 7.885 0.816 RESID 438 (E): N 120.045 120.045 117.987 2.058 RESID 438 (E): HA 4.304 4.304 4.392 -0.088 RESID 438 (E): C 176.796 176.796 175.301 1.495 RESID 438 (E): CA 57.056 57.056 56.231 0.825 RESID 438 (E): CB 30.216 30.216 29.375 0.841 RESID 438 (E): H 8.247 8.247 7.842 0.405 RESID 439 (L): N 120.676 120.676 118.999 1.677 RESID 439 (L): HA 4.421 4.421 4.697 -0.276 RESID 439 (L): C 177.683 177.683 177.421 0.262 RESID 439 (L): CA 54.883 54.883 53.270 1.613 RESID 439 (L): CB 42.792 42.792 44.148 -1.356 RESID 439 (L): H 8.301 8.301 7.300 1.001 RESID 440 (S): N 116.137 116.137 116.884 -0.747 RESID 440 (S): HA 4.330 4.330 4.132 0.198 RESID 440 (S): C 174.741 174.741 174.099 0.642 RESID 440 (S): CA 60.261 60.261 61.095 -0.834 RESID 440 (S): CB 64.570 64.570 63.643 0.927 RESID 440 (S): H 9.072 9.072 8.652 0.420 RESID 441 (C): HA 3.796 3.796 4.698 -0.902 RESID 441 (C): CA 55.121 55.121 57.511 -2.390 RESID 442 (L): HA 3.204 3.204 4.204 -1.000 RESID 442 (L): C 177.954 177.954 177.835 0.119 RESID 442 (L): CA 57.904 57.904 58.202 -0.298 RESID 442 (L): CB 41.028 41.028 42.385 -1.357 RESID 443 (Q): N 118.090 118.090 116.514 1.576 RESID 443 (Q): HA 3.545 3.545 3.929 -0.384 RESID 443 (Q): C 177.125 177.125 177.848 -0.723 RESID 443 (Q): CA 59.295 59.295 58.220 1.075 RESID 443 (Q): CB 28.633 28.633 28.080 0.553 RESID 443 (Q): H 8.701 8.701 8.042 0.659 RESID 444 (D): N 117.663 117.663 119.560 -1.897 RESID 444 (D): HA 4.385 4.385 4.420 -0.035 RESID 444 (D): C 178.250 178.250 177.237 1.013 RESID 444 (D): CA 57.248 57.248 56.499 0.749 RESID 444 (D): CB 41.193 41.193 40.868 0.325 RESID 444 (D): H 7.381 7.381 8.176 -0.795 RESID 445 (A): N 120.878 120.878 121.550 -0.672 RESID 445 (A): HA 3.790 3.790 4.254 -0.464 RESID 445 (A): C 178.530 178.530 179.877 -1.347 RESID 445 (A): CA 55.093 55.093 54.597 0.496 RESID 445 (A): CB 17.210 17.210 18.504 -1.294 RESID 445 (A): H 7.408 7.408 7.773 -0.365 RESID 446 (I): N 117.251 117.251 116.790 0.461 RESID 446 (I): HA 3.580 3.580 3.739 -0.159 RESID 446 (I): C 178.093 178.093 176.007 2.086 RESID 446 (I): CA 63.818 63.818 64.499 -0.681 RESID 446 (I): CB 37.530 37.530 37.964 -0.434 RESID 446 (I): H 7.985 7.985 7.465 0.520 RESID 447 (D): N 118.338 118.338 118.862 -0.524 RESID 447 (D): HA 4.395 4.395 4.537 -0.142 RESID 447 (D): C 177.383 177.383 177.611 -0.228 RESID 447 (D): CA 56.603 56.603 55.594 1.009 RESID 447 (D): CB 40.505 40.505 40.945 -0.440 RESID 447 (D): H 8.539 8.539 7.519 1.020 RESID 448 (H): N 112.392 112.392 119.519 -7.127 RESID 448 (H): HA 4.630 4.630 4.417 0.213 RESID 448 (H): C 171.362 171.362 176.274 -4.912 RESID 448 (H): CA 55.707 55.707 57.953 -2.247 RESID 448 (H): CB 28.505 28.505 29.973 -1.468 RESID 448 (H): H 7.422 7.422 8.490 -1.068 RESID 449 (S): N 111.448 111.448 112.721 -1.273 RESID 449 (S): HA 5.221 5.221 4.664 0.557 RESID 449 (S): C 174.161 174.161 175.148 -0.987 RESID 449 (S): CA 56.680 56.680 57.771 -1.091 RESID 449 (S): CB 66.508 66.508 65.219 1.289 RESID 449 (S): H 6.954 6.954 7.557 -0.603 RESID 450 (A): N 123.672 123.672 125.507 -1.835 RESID 450 (A): HA 4.237 4.237 4.204 0.033 RESID 450 (A): C 176.909 176.909 177.101 -0.192 RESID 450 (A): CA 54.355 54.355 54.117 0.237 RESID 450 (A): CB 19.101 19.101 19.770 -0.669 RESID 450 (A): H 7.874 7.874 8.359 -0.485 RESID 451 (F): N 112.470 112.470 114.643 -2.173 RESID 451 (F): HA 5.155 5.155 4.820 0.335 RESID 451 (F): C 174.385 174.385 175.233 -0.848 RESID 451 (F): CA 57.285 57.285 56.794 0.491 RESID 451 (F): CB 43.405 43.405 40.913 2.492 RESID 451 (F): H 7.393 7.393 8.207 -0.814 RESID 452 (I): N 122.539 122.539 123.128 -0.589 RESID 452 (I): HA 4.682 4.682 4.262 0.420 RESID 452 (I): C 174.010 174.010 175.236 -1.226 RESID 452 (I): CA 59.149 59.149 60.625 -1.476 RESID 452 (I): CB 39.219 39.219 37.691 1.528 RESID 452 (I): H 9.134 9.134 8.965 0.169 RESID 453 (I): N 127.025 127.025 129.204 -2.179 RESID 453 (I): HA 5.154 5.154 4.783 0.371 RESID 453 (I): C 174.996 174.996 175.090 -0.094 RESID 453 (I): CA 59.263 59.263 60.395 -1.132 RESID 453 (I): CB 39.141 39.141 39.836 -0.695 RESID 453 (I): H 9.503 9.503 8.534 0.969 RESID 454 (L): N 126.225 126.225 129.582 -3.357 RESID 454 (L): HA 4.603 4.603 4.724 -0.121 RESID 454 (L): C 174.221 174.221 176.078 -1.857 RESID 454 (L): CA 53.036 53.036 52.964 0.072 RESID 454 (L): CB 42.323 42.323 40.738 1.585 RESID 454 (L): H 8.369 8.369 8.461 -0.092 RESID 455 (L): N 125.659 125.659 127.512 -1.853 RESID 455 (L): HA 4.484 4.484 4.386 0.098 RESID 455 (L): C 173.203 173.203 175.732 -2.529 RESID 455 (L): CA 54.758 54.758 54.192 0.566 RESID 455 (L): CB 41.497 41.497 41.282 0.214 RESID 455 (L): H 7.591 7.591 8.444 -0.853 RESID 456 (L): N 126.964 126.964 125.499 1.465 RESID 456 (L): HA 4.137 4.137 4.573 -0.436 RESID 456 (L): C 174.980 174.980 176.314 -1.334 RESID 456 (L): CA 56.301 56.301 55.326 0.975 RESID 456 (L): CB 41.287 41.287 40.104 1.183 RESID 456 (L): H 8.626 8.626 8.592 0.034 RESID 457 (T): N 112.944 112.944 111.680 1.264 RESID 457 (T): HA 4.732 4.732 4.882 -0.150 RESID 457 (T): C 176.340 176.340 175.798 0.542 RESID 457 (T): CA 59.673 59.673 59.870 -0.196 RESID 457 (T): CB 72.992 72.992 72.690 0.302 RESID 457 (T): H 7.172 7.172 8.101 -0.929 RESID 458 (S): N 114.953 114.953 117.957 -3.004 RESID 458 (S): HA 4.427 4.427 4.329 0.098 RESID 458 (S): C 174.864 174.864 175.392 -0.528 RESID 458 (S): CA 60.852 60.852 61.030 -0.178 RESID 458 (S): CB 63.075 63.075 63.203 -0.128 RESID 458 (S): H 9.180 9.180 8.945 0.235 RESID 459 (N): N 116.690 116.690 119.109 -2.419 RESID 459 (N): HA 4.802 4.802 4.948 -0.146 RESID 459 (N): C 173.978 173.978 173.670 0.308 RESID 459 (N): CA 53.906 53.906 53.202 0.704 RESID 459 (N): CB 39.680 39.680 39.278 0.402 RESID 459 (N): H 8.755 8.755 8.146 0.610 RESID 460 (F): N 122.883 122.883 118.641 4.242 RESID 460 (F): HA 4.590 4.590 4.629 -0.039 RESID 460 (F): C 173.986 173.986 173.322 0.664 RESID 460 (F): CA 57.737 57.737 56.466 1.271 RESID 460 (F): CB 42.103 42.103 42.103 -0.000 RESID 460 (F): H 7.585 7.585 7.962 -0.377 RESID 461 (D): HA 4.668 4.668 4.663 0.005 RESID 461 (D): C 175.420 175.420 175.265 0.155 RESID 461 (D): CA 52.128 52.128 52.326 -0.198 RESID 461 (D): CB 39.880 39.880 42.369 -2.489 RESID 462 (C): N 126.268 126.268 120.281 5.987 RESID 462 (C): HA 3.866 3.866 4.380 -0.514 RESID 462 (C): C 175.322 175.322 176.074 -0.752 RESID 462 (C): CA 62.349 62.349 60.671 1.678 RESID 462 (C): CB 27.376 27.376 29.006 -1.630 RESID 462 (C): H 8.550 8.550 8.557 -0.007 RESID 463 (R): N 119.481 119.481 119.887 -0.406 RESID 463 (R): HA 3.810 3.810 3.931 -0.121 RESID 463 (R): C 178.671 178.671 178.218 0.453 RESID 463 (R): CA 60.125 60.125 59.572 0.553 RESID 463 (R): CB 29.937 29.937 29.287 0.650 RESID 463 (R): H 8.365 8.365 8.559 -0.194 RESID 464 (L): N 120.291 120.291 119.093 1.198 RESID 464 (L): HA 4.116 4.116 4.354 -0.238 RESID 464 (L): C 179.247 179.247 177.671 1.576 RESID 464 (L): CA 57.489 57.489 57.823 -0.334 RESID 464 (L): CB 41.993 41.993 41.403 0.590 RESID 464 (L): H 7.805 7.805 7.836 -0.031 RESID 465 (S): N 113.466 113.466 116.594 -3.128 RESID 465 (S): HA 4.251 4.251 4.152 0.099 RESID 465 (S): C 176.518 176.518 177.065 -0.547 RESID 465 (S): CA 62.493 62.493 61.593 0.901 RESID 465 (S): CB 63.303 63.303 63.325 -0.022 RESID 465 (S): H 7.802 7.802 7.465 0.337 RESID 466 (L): N 119.694 119.694 122.442 -2.748 RESID 466 (L): HA 4.001 4.001 4.028 -0.027 RESID 466 (L): C 178.781 178.781 177.870 0.911 RESID 466 (L): CA 58.052 58.052 57.787 0.265 RESID 466 (L): CB 41.918 41.918 42.233 -0.315 RESID 466 (L): H 8.595 8.595 8.614 -0.019 RESID 467 (H): N 117.017 117.017 118.574 -1.557 RESID 467 (H): HA 4.422 4.422 4.028 0.394 RESID 467 (H): C 177.523 177.523 177.545 -0.022 RESID 467 (H): CA 59.525 59.525 59.545 -0.020 RESID 467 (H): CB 28.590 28.590 29.271 -0.681 RESID 467 (H): H 7.743 7.743 7.809 -0.066 RESID 468 (Q): N 118.167 118.167 116.344 1.823 RESID 468 (Q): HA 3.981 3.981 3.729 0.252 RESID 468 (Q): C 179.384 179.384 178.159 1.225 RESID 468 (Q): CA 59.157 59.157 58.495 0.662 RESID 468 (Q): CB 28.533 28.533 28.534 -0.001 RESID 468 (Q): H 8.420 8.420 8.362 0.058 RESID 469 (V): N 120.824 120.824 118.877 1.947 RESID 469 (V): HA 3.463 3.463 3.701 -0.238 RESID 469 (V): C 177.180 177.180 177.410 -0.230 RESID 469 (V): CA 66.848 66.848 65.562 1.286 RESID 469 (V): CB 31.971 31.971 31.911 0.060 RESID 469 (V): H 8.845 8.845 7.989 0.856 RESID 470 (N): N 117.970 117.970 118.574 -0.604 RESID 470 (N): HA 4.413 4.413 4.341 0.072 RESID 470 (N): C 178.126 178.126 177.894 0.232 RESID 470 (N): CA 56.565 56.565 56.655 -0.090 RESID 470 (N): CB 38.097 38.097 38.602 -0.506 RESID 470 (N): H 8.542 8.542 8.476 0.066 RESID 471 (Q): N 118.154 118.154 118.951 -0.797 RESID 471 (Q): HA 3.966 3.966 4.132 -0.166 RESID 471 (Q): C 178.467 178.467 177.014 1.453 RESID 471 (Q): CA 58.794 58.794 58.340 0.454 RESID 471 (Q): CB 28.663 28.663 28.038 0.625 RESID 471 (Q): H 8.019 8.019 8.490 -0.471 RESID 472 (A): N 121.731 121.731 120.618 1.113 RESID 472 (A): HA 4.361 4.361 4.161 0.200 RESID 472 (A): C 180.088 180.088 179.593 0.495 RESID 472 (A): CA 54.335 54.335 53.581 0.754 RESID 472 (A): CB 18.402 18.402 19.070 -0.668 RESID 472 (A): H 7.899 7.899 7.972 -0.073 RESID 473 (M): N 116.582 116.582 120.269 -3.687 RESID 473 (M): HA 4.202 4.202 3.998 0.204 RESID 473 (M): C 177.580 177.580 179.102 -1.522 RESID 473 (M): CA 58.135 58.135 59.466 -1.331 RESID 473 (M): CB 33.074 33.074 32.841 0.233 RESID 473 (M): H 8.282 8.282 8.400 -0.119 RESID 474 (M): N 116.477 116.477 114.523 1.954 RESID 474 (M): HA 4.367 4.367 4.226 0.141 RESID 474 (M): C 177.172 177.172 177.403 -0.231 RESID 474 (M): CA 56.718 56.718 57.992 -1.274 RESID 474 (M): CB 32.286 32.286 31.768 0.518 RESID 474 (M): H 7.767 7.767 8.135 -0.368 RESID 475 (S): N 113.601 113.601 113.914 -0.313 RESID 475 (S): HA 4.364 4.364 4.448 -0.084 RESID 475 (S): C 174.095 174.095 174.498 -0.403 RESID 475 (S): CA 59.427 59.427 58.745 0.682 RESID 475 (S): CB 63.546 63.546 63.641 -0.095 RESID 475 (S): H 7.724 7.724 8.089 -0.365 RESID 476 (N): N 119.377 119.377 119.489 -0.112 RESID 476 (N): HA 4.771 4.771 4.881 -0.110 RESID 476 (N): C 175.523 175.523 174.334 1.189 RESID 476 (N): CA 52.976 52.976 53.218 -0.242 RESID 476 (N): CB 38.831 38.831 38.789 0.042 RESID 476 (N): H 7.751 7.751 8.035 -0.284 RESID 477 (L): N 122.218 122.218 122.658 -0.440 RESID 477 (L): HA 4.229 4.229 4.530 -0.301 RESID 477 (L): C 178.368 178.368 177.944 0.424 RESID 477 (L): CA 56.784 56.784 55.827 0.957 RESID 477 (L): CB 41.917 41.917 42.542 -0.625 RESID 477 (L): H 8.473 8.473 8.330 0.143 RESID 478 (T): N 110.640 110.640 114.001 -3.361 RESID 478 (T): HA 4.305 4.305 4.152 0.153 RESID 478 (T): C 174.848 174.848 175.296 -0.448 RESID 478 (T): CA 62.686 62.686 64.133 -1.447 RESID 478 (T): CB 69.360 69.360 68.272 1.088 RESID 478 (T): H 8.094 8.094 8.086 0.008 RESID 479 (R): N 121.396 121.396 119.935 1.461 RESID 479 (R): HA 4.350 4.350 4.482 -0.132 RESID 479 (R): C 175.894 175.894 176.940 -1.046 RESID 479 (R): CA 56.119 56.119 57.560 -1.441 RESID 479 (R): CB 30.491 30.491 30.611 -0.120 RESID 479 (R): H 7.856 7.856 8.251 -0.395 RESID 480 (Q): N 120.474 120.474 116.601 3.873 RESID 480 (Q): HA 4.344 4.344 4.472 -0.128 RESID 480 (Q): C 176.391 176.391 177.280 -0.889 RESID 480 (Q): CA 56.185 56.185 55.519 0.666 RESID 480 (Q): CB 29.389 29.389 29.779 -0.390 RESID 480 (Q): H 8.300 8.300 8.050 0.250 RESID 481 (G): N 109.316 109.316 111.692 -2.376 RESID 481 (G): C 173.483 173.483 174.432 -0.949 RESID 481 (G): CA 45.150 45.150 46.270 -1.120 RESID 481 (G): H 8.432 8.432 7.930 0.502 RESID 482 (S): N 116.049 116.049 115.486 0.563 RESID 482 (S): HA 4.809 4.809 4.686 0.123 RESID 482 (S): CA 56.710 56.710 55.807 0.903 RESID 482 (S): CB 63.840 63.840 64.049 -0.209 RESID 482 (S): H 8.136 8.136 8.082 0.054 RESID 483 (P): HA 4.457 4.457 4.626 -0.169 RESID 483 (P): C 176.685 176.685 176.396 0.289 RESID 483 (P): CA 64.404 64.404 63.669 0.735 RESID 483 (P): CB 31.819 31.819 31.687 0.132 RESID 484 (D): N 116.015 116.015 116.624 -0.609 RESID 484 (D): HA 4.684 4.684 4.612 0.072 RESID 484 (D): C 176.477 176.477 175.948 0.529 RESID 484 (D): CA 54.486 54.486 53.039 1.447 RESID 484 (D): CB 40.090 40.090 38.614 1.476 RESID 484 (D): H 8.215 8.215 8.480 -0.265 RESID 485 (C): N 114.917 114.917 118.393 -3.476 RESID 485 (C): HA 4.764 4.764 4.621 0.143 RESID 485 (C): C 172.623 172.623 173.441 -0.818 RESID 485 (C): CA 58.736 58.736 59.411 -0.675 RESID 485 (C): CB 28.711 28.711 27.454 1.256 RESID 485 (C): H 7.875 7.875 7.607 0.268 RESID 486 (V): N 122.703 122.703 121.227 1.476 RESID 486 (V): HA 4.885 4.885 4.704 0.181 RESID 486 (V): C 174.671 174.671 175.007 -0.336 RESID 486 (V): CA 62.191 62.191 61.279 0.912 RESID 486 (V): CB 31.878 31.878 33.303 -1.425 RESID 486 (V): H 7.775 7.775 7.564 0.211 RESID 487 (I): N 127.073 127.073 125.884 1.189 RESID 487 (I): HA 5.020 5.020 4.724 0.296 RESID 487 (I): CA 56.763 56.763 56.993 -0.230 RESID 487 (I): CB 40.430 40.430 38.531 1.899 RESID 487 (I): H 9.441 9.441 9.185 0.256 RESID 488 (P): HA 4.798 4.798 5.088 -0.290 RESID 488 (P): C 174.156 174.156 176.163 -2.007 RESID 488 (P): CA 62.663 62.663 62.044 0.619 RESID 488 (P): CB 32.733 32.733 30.960 1.772 RESID 489 (F): N 128.443 128.443 125.357 3.086 RESID 489 (F): HA 5.295 5.295 4.974 0.321 RESID 489 (F): C 173.121 173.121 174.453 -1.332 RESID 489 (F): CA 55.966 55.966 57.285 -1.319 RESID 489 (F): CB 44.840 44.840 43.286 1.554 RESID 489 (F): H 9.412 9.412 8.458 0.954 RESID 490 (L): N 131.955 131.955 123.355 8.600 RESID 490 (L): HA 5.329 5.329 5.171 0.158 RESID 490 (L): C 172.959 172.959 173.718 -0.759 RESID 490 (L): CA 50.978 50.978 51.853 -0.875 RESID 490 (L): CB 43.677 43.677 45.027 -1.350 RESID 490 (L): H 8.632 8.632 7.642 0.990 RESID 491 (P): HA 5.309 5.309 4.551 0.758 RESID 491 (P): C 177.377 177.377 176.541 0.836 RESID 491 (P): CA 61.775 61.775 61.928 -0.153 RESID 491 (P): CB 32.699 32.699 33.203 -0.504 RESID 492 (L): N 118.486 118.486 118.747 -0.261 RESID 492 (L): HA 2.917 2.917 4.156 -1.239 RESID 492 (L): C 178.113 178.113 178.909 -0.796 RESID 492 (L): CA 57.082 57.082 57.576 -0.494 RESID 492 (L): CB 42.076 42.076 41.717 0.359 RESID 492 (L): H 7.964 7.964 8.592 -0.628 RESID 493 (E): N 115.754 115.754 117.765 -2.011 RESID 493 (E): HA 3.953 3.953 4.131 -0.178 RESID 493 (E): C 177.226 177.226 176.199 1.027 RESID 493 (E): CA 59.863 59.863 58.367 1.496 RESID 493 (E): CB 29.576 29.576 29.706 -0.130 RESID 493 (E): H 10.158 10.158 8.631 1.527 RESID 494 (S): N 114.896 114.896 112.147 2.749 RESID 494 (S): HA 4.887 4.887 4.887 0.000 RESID 494 (S): C 172.574 172.574 172.939 -0.365 RESID 494 (S): CA 56.566 56.566 57.634 -1.068 RESID 494 (S): CB 65.456 65.456 66.882 -1.426 RESID 494 (S): H 8.004 8.004 7.380 0.624 RESID 495 (S): N 116.610 116.610 114.188 2.422 RESID 495 (S): HA 4.900 4.900 4.948 -0.048 RESID 495 (S): CA 55.233 55.233 55.273 -0.040 RESID 495 (S): CB 64.160 64.160 64.955 -0.795 RESID 495 (S): H 8.408 8.408 7.894 0.514 RESID 496 (P): HA 4.085 4.085 4.471 -0.386 RESID 496 (P): C 177.827 177.827 178.177 -0.350 RESID 496 (P): CA 65.064 65.064 64.898 0.166 RESID 496 (P): CB 31.532 31.532 32.021 -0.489 RESID 497 (A): N 118.439 118.439 121.354 -2.915 RESID 497 (A): HA 4.222 4.222 4.109 0.113 RESID 497 (A): C 178.406 178.406 178.693 -0.287 RESID 497 (A): CA 53.478 53.478 54.547 -1.069 RESID 497 (A): CB 18.556 18.556 18.238 0.318 RESID 497 (A): H 7.847 7.847 8.122 -0.275 RESID 498 (Q): N 115.038 115.038 114.940 0.098 RESID 498 (Q): HA 4.253 4.253 4.142 0.111 RESID 498 (Q): C 176.017 176.017 176.019 -0.002 RESID 498 (Q): CA 56.201 56.201 57.018 -0.817 RESID 498 (Q): CB 29.422 29.422 28.619 0.803 RESID 498 (Q): H 7.731 7.731 8.276 -0.545 RESID 499 (L): N 118.979 118.979 118.640 0.339 RESID 499 (L): HA 4.456 4.456 4.573 -0.117 RESID 499 (L): C 176.893 176.893 176.791 0.102 RESID 499 (L): CA 53.915 53.915 53.334 0.581 RESID 499 (L): CB 41.798 41.798 43.394 -1.596 RESID 499 (L): H 7.309 7.309 7.637 -0.328 RESID 500 (S): N 117.969 117.969 115.579 2.390 RESID 500 (S): HA 4.476 4.476 4.409 0.067 RESID 500 (S): C 176.276 176.276 175.938 0.338 RESID 500 (S): CA 58.151 58.151 58.405 -0.254 RESID 500 (S): CB 64.215 64.215 63.731 0.484 RESID 500 (S): H 8.594 8.594 8.462 0.132 RESID 501 (S): N 119.474 119.474 117.871 1.603 RESID 501 (S): HA 4.262 4.262 4.332 -0.070 RESID 501 (S): C 176.280 176.280 175.170 1.110 RESID 501 (S): CA 61.372 61.372 60.681 0.691 RESID 501 (S): CB 62.704 62.704 62.869 -0.165 RESID 501 (S): H 9.124 9.124 8.932 0.192 RESID 502 (D): N 120.361 120.361 120.804 -0.443 RESID 502 (D): HA 4.545 4.545 4.671 -0.126 RESID 502 (D): C 177.585 177.585 177.975 -0.390 RESID 502 (D): CA 56.055 56.055 56.211 -0.156 RESID 502 (D): CB 40.505 40.505 40.545 -0.040 RESID 502 (D): H 8.519 8.519 8.426 0.093 RESID 503 (T): N 116.891 116.891 118.126 -1.235 RESID 503 (T): HA 3.865 3.865 3.819 0.046 RESID 503 (T): C 175.374 175.374 175.917 -0.543 RESID 503 (T): CA 66.725 66.725 66.699 0.026 RESID 503 (T): CB 68.424 68.424 68.600 -0.176 RESID 503 (T): H 7.943 7.943 7.666 0.277 RESID 504 (A): N 122.073 122.073 121.980 0.093 RESID 504 (A): HA 3.913 3.913 4.008 -0.095 RESID 504 (A): C 180.589 180.589 179.100 1.489 RESID 504 (A): CA 55.519 55.519 54.917 0.602 RESID 504 (A): CB 17.798 17.798 18.129 -0.331 RESID 504 (A): H 8.339 8.339 8.326 0.013 RESID 505 (S): N 112.529 112.529 112.678 -0.149 RESID 505 (S): HA 4.264 4.264 4.320 -0.056 RESID 505 (S): C 177.262 177.262 176.371 0.891 RESID 505 (S): CA 61.102 61.102 60.243 0.859 RESID 505 (S): CB 62.834 62.834 63.117 -0.283 RESID 505 (S): H 8.028 8.028 7.903 0.125 RESID 506 (L): N 122.315 122.315 121.015 1.300 RESID 506 (L): HA 4.179 4.179 4.209 -0.030 RESID 506 (L): C 178.247 178.247 177.821 0.426 RESID 506 (L): CA 57.170 57.170 57.453 -0.283 RESID 506 (L): CB 42.410 42.410 42.615 -0.205 RESID 506 (L): H 7.914 7.914 7.920 -0.006 RESID 507 (L): N 113.786 113.786 112.136 1.650 RESID 507 (L): HA 4.388 4.388 4.746 -0.358 RESID 507 (L): C 176.983 176.983 176.390 0.593 RESID 507 (L): CA 53.773 53.773 53.634 0.139 RESID 507 (L): CB 41.377 41.377 40.878 0.499 RESID 507 (L): H 7.535 7.535 8.155 -0.620 RESID 508 (S): N 114.943 114.943 116.401 -1.458 RESID 508 (S): HA 4.172 4.172 4.274 -0.102 RESID 508 (S): C 175.612 175.612 176.189 -0.577 RESID 508 (S): CA 60.682 60.682 60.416 0.266 RESID 508 (S): CB 63.232 63.232 63.344 -0.112 RESID 508 (S): H 7.294 7.294 7.187 0.107 RESID 509 (G): N 112.678 112.678 108.800 3.878 RESID 509 (G): C 173.877 173.877 174.530 -0.653 RESID 509 (G): CA 45.151 45.151 45.289 -0.138 RESID 509 (G): H 8.852 8.852 8.591 0.261 RESID 510 (L): N 119.823 119.823 119.171 0.652 RESID 510 (L): HA 4.765 4.765 4.354 0.411 RESID 510 (L): C 177.267 177.267 176.241 1.026 RESID 510 (L): CA 53.729 53.729 54.334 -0.605 RESID 510 (L): CB 42.739 42.739 42.754 -0.015 RESID 510 (L): H 7.665 7.665 7.184 0.481 RESID 511 (V): N 125.049 125.049 120.220 4.829 RESID 511 (V): HA 3.855 3.855 4.227 -0.372 RESID 511 (V): C 174.073 174.073 174.465 -0.392 RESID 511 (V): CA 63.436 63.436 61.371 2.065 RESID 511 (V): CB 31.604 31.604 32.424 -0.820 RESID 511 (V): H 8.984 8.984 8.510 0.474 RESID 512 (R): N 122.701 122.701 128.007 -5.306 RESID 512 (R): HA 4.843 4.843 4.417 0.426 RESID 512 (R): C 176.203 176.203 175.719 0.484 RESID 512 (R): CA 54.550 54.550 55.938 -1.389 RESID 512 (R): CB 32.540 32.540 29.677 2.863 RESID 512 (R): H 8.019 8.019 8.430 -0.411 RESID 513 (L): N 123.391 123.391 129.185 -5.794 RESID 513 (L): HA 4.516 4.516 4.332 0.184 RESID 513 (L): C 173.815 173.815 175.328 -1.513 RESID 513 (L): CA 53.633 53.633 55.591 -1.958 RESID 513 (L): CB 44.462 44.462 42.772 1.690 RESID 513 (L): H 8.517 8.517 8.676 -0.159 RESID 514 (D): N 122.790 122.790 121.096 1.694 RESID 514 (D): HA 4.848 4.848 4.495 0.353 RESID 514 (D): C 176.629 176.629 174.589 2.040 RESID 514 (D): CA 52.123 52.123 52.355 -0.232 RESID 514 (D): CB 41.785 41.785 44.029 -2.244 RESID 514 (D): H 8.688 8.688 7.905 0.783 RESID 515 (E): N 128.436 128.436 119.244 9.192 RESID 515 (E): HA 2.750 2.750 3.806 -1.056 RESID 515 (E): C 176.209 176.209 175.733 0.476 RESID 515 (E): CA 56.896 56.896 56.007 0.889 RESID 515 (E): CB 30.960 30.960 30.482 0.478 RESID 515 (E): H 8.598 8.598 8.097 0.501 RESID 516 (H): N 110.701 110.701 112.671 -1.970 RESID 516 (H): HA 4.081 4.081 4.689 -0.608 RESID 516 (H): C 175.565 175.565 174.931 0.634 RESID 516 (H): CA 56.858 56.858 54.654 2.204 RESID 516 (H): CB 27.897 27.897 30.483 -2.586 RESID 516 (H): H 8.553 8.553 7.937 0.616 RESID 517 (S): N 112.045 112.045 116.259 -4.214 RESID 517 (S): HA 4.308 4.308 4.613 -0.305 RESID 517 (S): C 177.157 177.157 175.040 2.117 RESID 517 (S): CA 58.186 58.186 58.306 -0.119 RESID 517 (S): CB 63.986 63.986 64.547 -0.561 RESID 517 (S): H 7.512 7.512 7.913 -0.401 RESID 518 (Q): N 127.884 127.884 120.254 7.630 RESID 518 (Q): HA 4.297 4.297 4.593 -0.296 RESID 518 (Q): C 177.235 177.235 175.670 1.565 RESID 518 (Q): CA 58.422 58.422 57.023 1.399 RESID 518 (Q): CB 28.735 28.735 29.049 -0.314 RESID 518 (Q): H 9.310 9.310 8.801 0.509 RESID 519 (I): N 111.667 111.667 118.571 -6.904 RESID 519 (I): HA 4.798 4.798 4.344 0.454 RESID 519 (I): C 175.253 175.253 176.669 -1.416 RESID 519 (I): CA 60.200 60.200 61.189 -0.989 RESID 519 (I): CB 38.015 38.015 38.236 -0.221 RESID 519 (I): H 7.921 7.921 7.781 0.140 RESID 520 (F): N 121.682 121.682 121.747 -0.065 RESID 520 (F): HA 4.072 4.072 3.966 0.106 RESID 520 (F): C 175.723 175.723 175.904 -0.181 RESID 520 (F): CA 61.984 61.984 60.860 1.124 RESID 520 (F): CB 39.425 39.425 38.438 0.987 RESID 520 (F): H 7.367 7.367 8.264 -0.897 RESID 521 (A): N 118.619 118.619 122.051 -3.432 RESID 521 (A): HA 3.617 3.617 3.443 0.174 RESID 521 (A): C 180.586 180.586 179.266 1.320 RESID 521 (A): CA 55.880 55.880 54.974 0.906 RESID 521 (A): CB 17.752 17.752 18.270 -0.518 RESID 521 (A): H 8.944 8.944 8.487 0.457 RESID 522 (R): N 119.417 119.417 117.377 2.040 RESID 522 (R): HA 4.070 4.070 4.106 -0.036 RESID 522 (R): C 178.525 178.525 178.309 0.216 RESID 522 (R): CA 58.514 58.514 58.227 0.287 RESID 522 (R): CB 29.929 29.929 29.780 0.149 RESID 522 (R): H 7.688 7.688 8.363 -0.675 RESID 523 (K): N 120.201 120.201 118.821 1.380 RESID 523 (K): HA 3.998 3.998 4.118 -0.120 RESID 523 (K): C 180.766 180.766 178.516 2.250 RESID 523 (K): CA 59.113 59.113 58.193 0.920 RESID 523 (K): CB 31.681 31.681 32.343 -0.662 RESID 523 (K): H 8.144 8.144 7.514 0.630 RESID 524 (V): N 122.946 122.946 120.033 2.913 RESID 524 (V): HA 3.206 3.206 3.682 -0.476 RESID 524 (V): C 177.447 177.447 176.574 0.873 RESID 524 (V): CA 67.707 67.707 65.352 2.356 RESID 524 (V): CB 31.564 31.564 31.654 -0.090 RESID 524 (V): H 8.499 8.499 8.234 0.265 RESID 525 (A): N 121.366 121.366 120.508 0.858 RESID 525 (A): HA 4.059 4.059 4.055 0.004 RESID 525 (A): C 179.495 179.495 178.794 0.701 RESID 525 (A): CA 54.805 54.805 54.622 0.183 RESID 525 (A): CB 17.868 17.868 18.222 -0.354 RESID 525 (A): H 7.531 7.531 8.280 -0.749 RESID 526 (N): N 112.552 112.552 115.452 -2.900 RESID 526 (N): HA 4.485 4.485 4.580 -0.095 RESID 526 (N): C 176.029 176.029 177.400 -1.371 RESID 526 (N): CA 54.791 54.791 55.617 -0.827 RESID 526 (N): CB 39.349 39.349 38.318 1.031 RESID 526 (N): H 7.811 7.811 7.605 0.206 RESID 527 (T): N 116.217 116.217 115.790 0.427 RESID 527 (T): HA 3.811 3.811 3.916 -0.105 RESID 527 (T): C 174.620 174.620 175.849 -1.229 RESID 527 (T): CA 65.862 65.862 65.353 0.509 RESID 527 (T): CB 69.388 69.388 68.957 0.431 RESID 527 (T): H 7.710 7.710 7.444 0.266 RESID 528 (F): N 119.741 119.741 121.942 -2.201 RESID 528 (F): HA 4.222 4.222 4.086 0.136 RESID 528 (F): C 174.476 174.476 175.086 -0.610 RESID 528 (F): CA 56.401 56.401 57.072 -0.671 RESID 528 (F): CB 37.728 37.728 36.416 1.312 RESID 528 (F): H 7.733 7.733 8.140 -0.407 RESID 529 (K): N 119.379 119.379 121.415 -2.036 RESID 529 (K): HA 4.604 4.604 4.447 0.157 RESID 529 (K): C 176.161 176.161 175.827 0.334 RESID 529 (K): CA 54.778 54.778 55.938 -1.161 RESID 529 (K): CB 32.836 32.836 32.249 0.587 RESID 529 (K): H 7.092 7.092 7.457 -0.365 RESID 530 (P): HA 4.332 4.332 4.382 -0.050 RESID 530 (P): C 178.716 178.716 177.194 1.522 RESID 530 (P): CA 66.015 66.015 64.981 1.034 RESID 530 (P): CB 32.163 32.163 31.755 0.408 RESID 531 (H): N 114.389 114.389 115.554 -1.165 RESID 531 (H): HA 4.511 4.511 4.661 -0.150 RESID 531 (H): C 177.418 177.418 175.694 1.724 RESID 531 (H): CA 58.915 58.915 57.432 1.483 RESID 531 (H): CB 28.954 28.954 29.312 -0.358 RESID 531 (H): H 8.886 8.886 8.652 0.234 RESID 532 (R): N 120.008 120.008 118.670 1.338 RESID 532 (R): HA 4.275 4.275 4.305 -0.030 RESID 532 (R): C 178.359 178.359 177.675 0.684 RESID 532 (R): CA 57.885 57.885 56.124 1.761 RESID 532 (R): CB 30.175 30.175 30.008 0.168 RESID 532 (R): H 7.484 7.484 7.231 0.253 RESID 533 (L): N 119.739 119.739 120.527 -0.788 RESID 533 (L): HA 4.155 4.155 4.472 -0.317 RESID 533 (L): C 179.339 179.339 178.405 0.934 RESID 533 (L): CA 57.764 57.764 57.008 0.756 RESID 533 (L): CB 40.910 40.910 41.731 -0.821 RESID 533 (L): H 7.914 7.914 7.566 0.348 RESID 534 (Q): N 118.297 118.297 117.448 0.849 RESID 534 (Q): HA 4.063 4.063 4.100 -0.037 RESID 534 (Q): C 178.342 178.342 178.485 -0.143 RESID 534 (Q): CA 58.353 58.353 58.484 -0.131 RESID 534 (Q): CB 28.372 28.372 28.512 -0.140 RESID 534 (Q): H 8.500 8.500 7.724 0.776 RESID 535 (A): N 122.656 122.656 122.460 0.196 RESID 535 (A): HA 4.228 4.228 4.036 0.192 RESID 535 (A): C 180.402 180.402 178.692 1.710 RESID 535 (A): CA 54.676 54.676 54.617 0.059 RESID 535 (A): CB 18.251 18.251 18.343 -0.093 RESID 535 (A): H 7.927 7.927 7.674 0.253 RESID 536 (R): N 118.026 118.026 117.032 0.994 RESID 536 (R): HA 4.222 4.222 4.121 0.101 RESID 536 (R): C 178.212 178.212 179.278 -1.066 RESID 536 (R): CA 57.615 57.615 58.317 -0.702 RESID 536 (R): CB 28.892 28.892 29.655 -0.763 RESID 536 (R): H 7.999 7.999 8.129 -0.130 RESID 537 (K): N 121.601 121.601 120.314 1.287 RESID 537 (K): HA 3.203 3.203 4.019 -0.816 RESID 537 (K): C 177.673 177.673 178.126 -0.453 RESID 537 (K): CA 58.975 58.975 59.381 -0.406 RESID 537 (K): CB 32.123 32.123 31.855 0.268 RESID 537 (K): H 8.030 8.030 8.231 -0.201 RESID 538 (A): N 121.203 121.203 120.561 0.642 RESID 538 (A): HA 4.118 4.118 4.212 -0.094 RESID 538 (A): C 180.306 180.306 178.990 1.316 RESID 538 (A): CA 54.621 54.621 54.627 -0.006 RESID 538 (A): CB 18.087 18.087 18.260 -0.173 RESID 538 (A): H 8.129 8.129 7.464 0.665 RESID 539 (M): N 117.981 117.981 114.228 3.753 RESID 539 (M): HA 4.247 4.247 4.495 -0.248 RESID 539 (M): C 177.675 177.675 177.513 0.162 RESID 539 (M): CA 57.837 57.837 57.495 0.343 RESID 539 (M): CB 32.607 32.607 33.195 -0.588 RESID 539 (M): H 7.821 7.821 7.864 -0.043 RESID 540 (W): N 122.038 122.038 122.307 -0.269 RESID 540 (W): HA 4.392 4.392 4.509 -0.117 RESID 540 (W): C 177.624 177.624 177.251 0.373 RESID 540 (W): CA 60.142 60.142 61.319 -1.177 RESID 540 (W): CB 28.595 28.595 30.034 -1.439 RESID 540 (W): H 7.884 7.884 8.142 -0.258 RESID 541 (R): N 119.798 119.798 118.142 1.656 RESID 541 (R): HA 3.493 3.493 4.039 -0.546 RESID 541 (R): C 177.930 177.930 177.983 -0.053 RESID 541 (R): CA 58.114 58.114 58.659 -0.545 RESID 541 (R): CB 30.185 30.185 29.720 0.465 RESID 541 (R): H 8.418 8.418 7.867 0.551 RESID 542 (K): N 119.514 119.514 119.517 -0.003 RESID 542 (K): HA 4.062 4.062 4.074 -0.012 RESID 542 (K): C 178.340 178.340 178.085 0.255 RESID 542 (K): CA 58.531 58.531 58.325 0.206 RESID 542 (K): CB 32.362 32.362 31.589 0.773 RESID 542 (K): H 7.761 7.761 7.941 -0.180 RESID 543 (E): N 119.434 119.434 117.873 1.561 RESID 543 (E): HA 4.037 4.037 4.040 -0.003 RESID 543 (E): C 178.129 178.129 177.687 0.442 RESID 543 (E): CA 58.090 58.090 58.392 -0.302 RESID 543 (E): CB 29.169 29.169 29.457 -0.288 RESID 543 (E): H 7.951 7.951 7.822 0.129 RESID 544 (Q): N 118.371 118.371 117.409 0.962 RESID 544 (Q): HA 3.836 3.836 4.148 -0.312 RESID 544 (Q): C 177.303 177.303 176.877 0.426 RESID 544 (Q): CA 57.026 57.026 56.301 0.725 RESID 544 (Q): CB 28.677 28.677 28.805 -0.128 RESID 544 (Q): H 8.034 8.034 7.445 0.589 N HA C CA CB H RESID 388 (S): 0.700 -0.154 0.683 0.390 0.896 -0.084 RESID 389 (S): -0.824 0.403 0.349 -0.455 1.404 -0.029 RESID 390 (S): 0.920 0.245 -0.459 -0.795 0.613 0.187 RESID 391 (E): -3.800 -0.097 0.267 1.434 0.072 0.260 RESID 392 (Q): 1.326 0.366 -0.230 -0.668 1.224 -0.062 RESID 393 (K): -0.526 0.256 -1.659 -1.229 1.379 -0.033 RESID 394 (F): -0.415 0.098 0.923 0.485 -1.119 -0.302 RESID 395 (Y): 7.719 -0.276 -0.008 0.439 -0.663 0.026 RESID 396 (N): -0.357 -0.146 2.134 1.396 -3.038 -0.259 RESID 397 (F): -3.645 0.920 -1.149 -1.126 1.600 -0.505 RESID 398 (V): -5.038 0.485 -2.253 -2.345 1.107 -0.481 RESID 399 (I): -4.468 0.134 -1.220 -0.123 1.653 0.505 RESID 400 (L): 0.202 1.252 0.735 -0.837 3.079 0.778 RESID 401 (H): -5.938 0.775 0.905 -0.680 1.774 -0.236 RESID 402 (A): 4.134 0.236 3.655 1.643 -2.035 1.014 RESID 403 (R): 10.900 0.062 2.573 2.527 0.247 1.424 RESID 404 (A): 0.235 -0.350 1.592 2.168 0.001 1.006 RESID 405 (D): -6.066 0.003 1.182 -0.452 1.289 -0.847 RESID 406 (E): 0.670 -0.678 -0.882 0.092 -0.088 -0.736 RESID 407 (H): -2.574 0.025 0.078 0.560 -0.205 0.069 RESID 408 (I): 0.575 0.103 -0.881 0.543 0.924 0.153 RESID 409 (A): -1.283 -0.192 -1.116 0.540 0.033 -0.044 RESID 410 (L): -0.597 -0.020 -0.373 0.521 0.562 -0.455 RESID 411 (R): 2.873 -0.153 1.437 0.844 -1.578 -0.283 RESID 412 (V): -1.097 -0.591 -1.109 1.210 0.257 0.536 RESID 413 (R): 2.063 -0.282 -1.458 0.871 0.211 0.034 RESID 414 (E): -1.928 -0.097 -0.495 0.461 -0.107 0.188 RESID 415 (K): 2.869 0.066 -0.849 0.323 0.935 0.362 RESID 416 (L): -0.012 -0.421 1.145 0.810 -1.118 0.102 RESID 417 (E): -0.662 -0.062 3.913 1.022 -0.666 -0.335 RESID 418 (A): 4.356 -0.060 2.200 1.075 -1.385 0.712 RESID 419 (L): 2.404 -0.331 -1.276 -0.598 -1.666 0.116 RESID 420 (G): -0.242 ----- -0.175 -0.468 ----- -0.390 RESID 421 (V): -0.952 0.392 ----- -2.061 -1.459 -0.070 RESID 422 (P): ----- -0.228 -1.135 0.052 -0.075 ----- RESID 423 (D): -6.226 -0.043 -2.420 -1.474 -2.077 0.079 RESID 424 (G): -1.771 ----- 1.332 -2.260 ----- -0.047 RESID 425 (A): -2.007 0.042 1.466 -1.024 1.817 0.231 RESID 426 (T): -1.565 0.350 -0.148 -0.207 -0.889 0.211 RESID 427 (F): -3.911 -0.153 -3.241 1.250 1.002 0.194 RESID 428 (C): -1.000 -1.057 -0.373 0.317 -0.803 -1.093 RESID 429 (E): -0.814 -0.309 0.162 0.712 -1.667 -0.106 RESID 430 (D): -0.469 -0.067 -0.994 0.738 -1.827 -0.168 RESID 431 (F): -0.651 -0.016 -0.834 -0.883 0.563 -0.707 RESID 432 (Q): 1.964 0.326 -1.352 -1.477 0.929 0.847 RESID 433 (V): 6.251 -0.070 -0.123 2.171 -0.327 0.715 RESID 434 (H): 6.973 0.096 -1.257 -0.798 -1.223 0.916 RESID 435 (G): 3.143 ----- -0.575 -0.501 ----- 0.420 RESID 436 (R): 0.078 -0.449 1.200 1.858 -0.931 0.826 RESID 437 (G): 3.267 ----- 0.431 0.538 ----- 0.816 RESID 438 (E): 2.058 -0.088 1.495 0.825 0.841 0.405 RESID 439 (L): 1.677 -0.276 0.262 1.613 -1.356 1.001 RESID 440 (S): -0.747 0.198 0.642 -0.834 0.927 0.420 RESID 441 (C): ----- -0.902 ----- -2.390 ----- ----- RESID 442 (L): ----- -1.000 0.119 -0.298 -1.357 ----- RESID 443 (Q): 1.576 -0.384 -0.723 1.075 0.553 0.659 RESID 444 (D): -1.897 -0.035 1.013 0.749 0.325 -0.795 RESID 445 (A): -0.672 -0.464 -1.347 0.496 -1.294 -0.365 RESID 446 (I): 0.461 -0.159 2.086 -0.681 -0.434 0.520 RESID 447 (D): -0.524 -0.142 -0.228 1.009 -0.440 1.020 RESID 448 (H): -7.127 0.213 -4.912 -2.247 -1.468 -1.068 RESID 449 (S): -1.273 0.557 -0.987 -1.091 1.289 -0.603 RESID 450 (A): -1.835 0.033 -0.192 0.237 -0.669 -0.485 RESID 451 (F): -2.173 0.335 -0.848 0.491 2.492 -0.814 RESID 452 (I): -0.589 0.420 -1.226 -1.476 1.528 0.169 RESID 453 (I): -2.179 0.371 -0.094 -1.132 -0.695 0.969 RESID 454 (L): -3.357 -0.121 -1.857 0.072 1.585 -0.092 RESID 455 (L): -1.853 0.098 -2.529 0.566 0.214 -0.853 RESID 456 (L): 1.465 -0.436 -1.334 0.975 1.183 0.034 RESID 457 (T): 1.264 -0.150 0.542 -0.196 0.302 -0.929 RESID 458 (S): -3.004 0.098 -0.528 -0.178 -0.128 0.235 RESID 459 (N): -2.419 -0.146 0.308 0.704 0.402 0.610 RESID 460 (F): 4.242 -0.039 0.664 1.271 -0.000 -0.377 RESID 461 (D): ----- 0.005 0.155 -0.198 -2.489 ----- RESID 462 (C): 5.987 -0.514 -0.752 1.678 -1.630 -0.007 RESID 463 (R): -0.406 -0.121 0.453 0.553 0.650 -0.194 RESID 464 (L): 1.198 -0.238 1.576 -0.334 0.590 -0.031 RESID 465 (S): -3.128 0.099 -0.547 0.901 -0.022 0.337 RESID 466 (L): -2.748 -0.027 0.911 0.265 -0.315 -0.019 RESID 467 (H): -1.557 0.394 -0.022 -0.020 -0.681 -0.066 RESID 468 (Q): 1.823 0.252 1.225 0.662 -0.001 0.058 RESID 469 (V): 1.947 -0.238 -0.230 1.286 0.060 0.856 RESID 470 (N): -0.604 0.072 0.232 -0.090 -0.506 0.066 RESID 471 (Q): -0.797 -0.166 1.453 0.454 0.625 -0.471 RESID 472 (A): 1.113 0.200 0.495 0.754 -0.668 -0.073 RESID 473 (M): -3.687 0.204 -1.522 -1.331 0.233 -0.119 RESID 474 (M): 1.954 0.141 -0.231 -1.274 0.518 -0.368 RESID 475 (S): -0.313 -0.084 -0.403 0.682 -0.095 -0.365 RESID 476 (N): -0.112 -0.110 1.189 -0.242 0.042 -0.284 RESID 477 (L): -0.440 -0.301 0.424 0.957 -0.625 0.143 RESID 478 (T): -3.361 0.153 -0.448 -1.447 1.088 0.008 RESID 479 (R): 1.461 -0.132 -1.046 -1.441 -0.120 -0.395 RESID 480 (Q): 3.873 -0.128 -0.889 0.666 -0.390 0.250 RESID 481 (G): -2.376 ----- -0.949 -1.120 ----- 0.502 RESID 482 (S): 0.563 0.123 ----- 0.903 -0.209 0.054 RESID 483 (P): ----- -0.169 0.289 0.735 0.132 ----- RESID 484 (D): -0.609 0.072 0.529 1.447 1.476 -0.265 RESID 485 (C): -3.476 0.143 -0.818 -0.675 1.256 0.268 RESID 486 (V): 1.476 0.181 -0.336 0.912 -1.425 0.211 RESID 487 (I): 1.189 0.296 ----- -0.230 1.899 0.256 RESID 488 (P): ----- -0.290 -2.007 0.619 1.772 ----- RESID 489 (F): 3.086 0.321 -1.332 -1.319 1.554 0.954 RESID 490 (L): 8.600 0.158 -0.759 -0.875 -1.350 0.990 RESID 491 (P): ----- 0.758 0.836 -0.153 -0.504 ----- RESID 492 (L): -0.261 -1.239 -0.796 -0.494 0.359 -0.628 RESID 493 (E): -2.011 -0.178 1.027 1.496 -0.130 1.527 RESID 494 (S): 2.749 0.000 -0.365 -1.068 -1.426 0.624 RESID 495 (S): 2.422 -0.048 ----- -0.040 -0.795 0.514 RESID 496 (P): ----- -0.386 -0.350 0.166 -0.489 ----- RESID 497 (A): -2.915 0.113 -0.287 -1.069 0.318 -0.275 RESID 498 (Q): 0.098 0.111 -0.002 -0.817 0.803 -0.545 RESID 499 (L): 0.339 -0.117 0.102 0.581 -1.596 -0.328 RESID 500 (S): 2.390 0.067 0.338 -0.254 0.484 0.132 RESID 501 (S): 1.603 -0.070 1.110 0.691 -0.165 0.192 RESID 502 (D): -0.443 -0.126 -0.390 -0.156 -0.040 0.093 RESID 503 (T): -1.235 0.046 -0.543 0.026 -0.176 0.277 RESID 504 (A): 0.093 -0.095 1.489 0.602 -0.331 0.013 RESID 505 (S): -0.149 -0.056 0.891 0.859 -0.283 0.125 RESID 506 (L): 1.300 -0.030 0.426 -0.283 -0.205 -0.006 RESID 507 (L): 1.650 -0.358 0.593 0.139 0.499 -0.620 RESID 508 (S): -1.458 -0.102 -0.577 0.266 -0.112 0.107 RESID 509 (G): 3.878 ----- -0.653 -0.138 ----- 0.261 RESID 510 (L): 0.652 0.411 1.026 -0.605 -0.015 0.481 RESID 511 (V): 4.829 -0.372 -0.392 2.065 -0.820 0.474 RESID 512 (R): -5.306 0.426 0.484 -1.389 2.863 -0.411 RESID 513 (L): -5.794 0.184 -1.513 -1.958 1.690 -0.159 RESID 514 (D): 1.694 0.353 2.040 -0.232 -2.244 0.783 RESID 515 (E): 9.192 -1.056 0.476 0.889 0.478 0.501 RESID 516 (H): -1.970 -0.608 0.634 2.204 -2.586 0.616 RESID 517 (S): -4.214 -0.305 2.117 -0.119 -0.561 -0.401 RESID 518 (Q): 7.630 -0.296 1.565 1.399 -0.314 0.509 RESID 519 (I): -6.904 0.454 -1.416 -0.989 -0.221 0.140 RESID 520 (F): -0.065 0.106 -0.181 1.124 0.987 -0.897 RESID 521 (A): -3.432 0.174 1.320 0.906 -0.518 0.457 RESID 522 (R): 2.040 -0.036 0.216 0.287 0.149 -0.675 RESID 523 (K): 1.380 -0.120 2.250 0.920 -0.662 0.630 RESID 524 (V): 2.913 -0.476 0.873 2.356 -0.090 0.265 RESID 525 (A): 0.858 0.004 0.701 0.183 -0.354 -0.749 RESID 526 (N): -2.900 -0.095 -1.371 -0.827 1.031 0.206 RESID 527 (T): 0.427 -0.105 -1.229 0.509 0.431 0.266 RESID 528 (F): -2.201 0.136 -0.610 -0.671 1.312 -0.407 RESID 529 (K): -2.036 0.157 0.334 -1.161 0.587 -0.365 RESID 530 (P): ----- -0.050 1.522 1.034 0.408 ----- RESID 531 (H): -1.165 -0.150 1.724 1.483 -0.358 0.234 RESID 532 (R): 1.338 -0.030 0.684 1.761 0.168 0.253 RESID 533 (L): -0.788 -0.317 0.934 0.756 -0.821 0.348 RESID 534 (Q): 0.849 -0.037 -0.143 -0.131 -0.140 0.776 RESID 535 (A): 0.196 0.192 1.710 0.059 -0.093 0.253 RESID 536 (R): 0.994 0.101 -1.066 -0.702 -0.763 -0.130 RESID 537 (K): 1.287 -0.816 -0.453 -0.406 0.268 -0.201 RESID 538 (A): 0.642 -0.094 1.316 -0.006 -0.173 0.665 RESID 539 (M): 3.753 -0.248 0.162 0.343 -0.588 -0.043 RESID 540 (W): -0.269 -0.117 0.373 -1.177 -1.439 -0.258 RESID 541 (R): 1.656 -0.546 -0.053 -0.545 0.465 0.551 RESID 542 (K): -0.003 -0.012 0.255 0.206 0.773 -0.180 RESID 543 (E): 1.561 -0.003 0.442 -0.302 -0.288 0.129 RESID 544 (Q): 0.962 -0.312 0.426 0.725 -0.128 0.589 DATA CS_STAT_INFO N RMS: 3.049 ppm Count: 149 Average Difference: -0.127 +/- 3.057 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 164 Average Difference: 0.038 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.223 ppm Count: 153 Average Difference: -0.034 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 158 Average Difference: -0.113 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 151 Average Difference: 0.010 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 149 Average Difference: -0.092 +/- 0.511 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 119.723 4.423 RESID 387 (E): HA 4.439 4.439 4.674 -0.235 RESID 387 (E): C 176.100 176.100 175.925 0.175 RESID 387 (E): CA 56.420 56.420 56.399 0.021 RESID 387 (E): CB 30.366 30.366 30.817 -0.451 RESID 387 (E): H 8.902 8.902 8.287 0.615 RESID 388 (S): N 117.607 117.607 115.579 2.028 RESID 388 (S): HA 4.503 4.503 4.616 -0.113 RESID 388 (S): C 174.684 174.684 174.958 -0.274 RESID 388 (S): CA 58.374 58.374 58.333 0.041 RESID 388 (S): CB 63.849 63.849 63.370 0.479 RESID 388 (S): H 8.613 8.613 8.659 -0.046 RESID 389 (S): N 117.752 117.752 116.523 1.229 RESID 389 (S): HA 4.511 4.511 4.626 -0.115 RESID 389 (S): C 174.805 174.805 173.841 0.964 RESID 389 (S): CA 58.504 58.504 57.376 1.128 RESID 389 (S): CB 63.758 63.758 63.640 0.118 RESID 389 (S): H 8.508 8.508 8.016 0.492 RESID 390 (S): N 117.479 117.479 118.062 -0.583 RESID 390 (S): HA 4.469 4.469 4.250 0.219 RESID 390 (S): C 174.484 174.484 175.189 -0.705 RESID 390 (S): CA 58.619 58.619 59.130 -0.511 RESID 390 (S): CB 63.764 63.764 63.154 0.610 RESID 390 (S): H 8.398 8.398 7.777 0.621 RESID 391 (E): N 122.274 122.274 125.774 -3.500 RESID 391 (E): HA 4.309 4.309 4.262 0.047 RESID 391 (E): C 176.260 176.260 176.376 -0.116 RESID 391 (E): CA 56.530 56.530 55.450 1.080 RESID 391 (E): CB 30.322 30.322 30.081 0.242 RESID 391 (E): H 8.305 8.305 8.361 -0.056 RESID 392 (Q): N 121.310 121.310 119.525 1.785 RESID 392 (Q): HA 4.315 4.315 4.065 0.250 RESID 392 (Q): C 175.092 175.092 175.394 -0.302 RESID 392 (Q): CA 55.606 55.606 56.619 -1.013 RESID 392 (Q): CB 29.730 29.730 29.226 0.504 RESID 392 (Q): H 8.355 8.355 8.392 -0.037 RESID 393 (K): N 123.136 123.136 122.487 0.649 RESID 393 (K): HA 4.156 4.156 4.391 -0.235 RESID 393 (K): C 173.491 173.491 174.964 -1.473 RESID 393 (K): CA 55.798 55.798 55.745 0.053 RESID 393 (K): CB 33.717 33.717 32.877 0.840 RESID 393 (K): H 8.124 8.124 8.249 -0.125 RESID 394 (F): N 121.590 121.590 123.450 -1.860 RESID 394 (F): HA 4.305 4.305 4.441 -0.136 RESID 394 (F): C 174.274 174.274 173.350 0.924 RESID 394 (F): CA 56.506 56.506 57.369 -0.863 RESID 394 (F): CB 41.095 41.095 41.248 -0.153 RESID 394 (F): H 7.698 7.698 8.380 -0.682 RESID 395 (Y): N 125.520 125.520 119.916 5.604 RESID 395 (Y): HA 4.599 4.599 4.507 0.092 RESID 395 (Y): C 175.771 175.771 174.894 0.877 RESID 395 (Y): CA 56.834 56.834 54.592 2.242 RESID 395 (Y): CB 39.240 39.240 38.917 0.323 RESID 395 (Y): H 8.392 8.392 7.605 0.787 RESID 396 (N): N 119.959 119.959 119.838 0.121 RESID 396 (N): HA 4.844 4.844 5.026 -0.182 RESID 396 (N): C 175.695 175.695 173.632 2.063 RESID 396 (N): CA 55.267 55.267 53.018 2.249 RESID 396 (N): CB 38.726 38.726 41.216 -2.490 RESID 396 (N): H 8.698 8.698 8.773 -0.075 RESID 397 (F): N 108.003 108.003 111.873 -3.870 RESID 397 (F): HA 5.835 5.835 5.013 0.822 RESID 397 (F): C 171.769 171.769 172.876 -1.107 RESID 397 (F): CA 55.640 55.640 56.831 -1.191 RESID 397 (F): CB 41.175 41.175 40.283 0.892 RESID 397 (F): H 6.945 6.945 7.033 -0.088 RESID 398 (V): N 116.859 116.859 120.160 -3.301 RESID 398 (V): HA 4.632 4.632 4.411 0.221 RESID 398 (V): C 173.392 173.392 174.972 -1.580 RESID 398 (V): CA 58.524 58.524 61.431 -2.907 RESID 398 (V): CB 34.191 34.191 33.585 0.606 RESID 398 (V): H 8.248 8.248 8.672 -0.424 RESID 399 (I): N 126.593 126.593 128.643 -2.050 RESID 399 (I): HA 4.669 4.669 4.198 0.471 RESID 399 (I): C 174.745 174.745 175.941 -1.196 RESID 399 (I): CA 60.413 60.413 61.474 -1.061 RESID 399 (I): CB 39.068 39.068 37.062 2.006 RESID 399 (I): H 8.813 8.813 8.507 0.306 RESID 400 (L): N 131.458 131.458 130.561 0.897 RESID 400 (L): HA 5.461 5.461 4.350 1.111 RESID 400 (L): C 175.546 175.546 174.825 0.721 RESID 400 (L): CA 54.141 54.141 54.226 -0.085 RESID 400 (L): CB 42.434 42.434 39.394 3.040 RESID 400 (L): H 9.646 9.646 8.619 1.027 RESID 401 (H): N 115.280 115.280 121.395 -6.115 RESID 401 (H): HA 5.315 5.315 4.180 1.135 RESID 401 (H): C 173.824 173.824 172.889 0.935 RESID 401 (H): CA 53.036 53.036 53.507 -0.471 RESID 401 (H): CB 34.520 34.520 32.114 2.406 RESID 401 (H): H 7.941 7.941 8.583 -0.642 RESID 402 (A): N 124.127 124.127 119.351 4.776 RESID 402 (A): HA 4.716 4.716 5.100 -0.384 RESID 402 (A): C 181.612 181.612 178.245 3.367 RESID 402 (A): CA 51.171 51.171 49.508 1.663 RESID 402 (A): CB 19.500 19.500 21.066 -1.566 RESID 402 (A): H 9.537 9.537 9.160 0.377 RESID 403 (R): N 131.985 131.985 123.451 8.534 RESID 403 (R): HA 4.060 4.060 3.991 0.069 RESID 403 (R): C 178.742 178.742 176.889 1.853 RESID 403 (R): CA 60.863 60.863 59.138 1.725 RESID 403 (R): CB 29.463 29.463 29.986 -0.523 RESID 403 (R): H 10.351 10.351 8.913 1.438 RESID 404 (A): N 119.191 119.191 118.705 0.486 RESID 404 (A): HA 4.234 4.234 4.450 -0.216 RESID 404 (A): C 177.719 177.719 176.865 0.854 RESID 404 (A): CA 54.034 54.034 52.430 1.604 RESID 404 (A): CB 18.781 18.781 18.390 0.391 RESID 404 (A): H 8.993 8.993 8.165 0.828 RESID 405 (D): N 113.590 113.590 118.768 -5.178 RESID 405 (D): HA 4.993 4.993 4.916 0.077 RESID 405 (D): C 176.722 176.722 175.523 1.199 RESID 405 (D): CA 53.385 53.385 53.432 -0.047 RESID 405 (D): CB 42.861 42.861 40.542 2.318 RESID 405 (D): H 7.682 7.682 8.646 -0.964 RESID 406 (E): N 122.708 122.708 122.709 -0.001 RESID 406 (E): HA 3.070 3.070 3.951 -0.881 RESID 406 (E): C 176.516 176.516 177.289 -0.773 RESID 406 (E): CA 60.631 60.631 60.305 0.326 RESID 406 (E): CB 29.773 29.773 29.895 -0.122 RESID 406 (E): H 7.718 7.718 7.992 -0.274 RESID 407 (H): N 114.383 114.383 116.802 -2.419 RESID 407 (H): HA 4.240 4.240 4.195 0.045 RESID 407 (H): C 177.423 177.423 177.070 0.353 RESID 407 (H): CA 59.169 59.169 58.750 0.419 RESID 407 (H): CB 27.784 27.784 27.887 -0.103 RESID 407 (H): H 8.968 8.968 8.977 -0.009 RESID 408 (I): N 120.740 120.740 120.574 0.166 RESID 408 (I): HA 3.497 3.497 3.367 0.130 RESID 408 (I): C 176.712 176.712 177.782 -1.070 RESID 408 (I): CA 64.645 64.645 63.586 1.060 RESID 408 (I): CB 38.068 38.068 37.203 0.865 RESID 408 (I): H 6.892 6.892 6.797 0.095 RESID 409 (A): N 120.791 120.791 122.826 -2.035 RESID 409 (A): HA 3.476 3.476 3.700 -0.224 RESID 409 (A): C 178.342 178.342 179.102 -0.760 RESID 409 (A): CA 55.587 55.587 54.996 0.591 RESID 409 (A): CB 17.885 17.885 17.913 -0.028 RESID 409 (A): H 7.699 7.699 7.318 0.381 RESID 410 (L): N 115.828 115.828 116.848 -1.020 RESID 410 (L): HA 3.834 3.834 3.988 -0.154 RESID 410 (L): C 178.629 178.629 178.897 -0.268 RESID 410 (L): CA 57.982 57.982 57.582 0.400 RESID 410 (L): CB 41.298 41.298 41.224 0.074 RESID 410 (L): H 7.881 7.881 8.262 -0.381 RESID 411 (R): N 121.230 121.230 119.011 2.219 RESID 411 (R): HA 3.942 3.942 4.122 -0.180 RESID 411 (R): C 179.847 179.847 178.326 1.521 RESID 411 (R): CA 59.838 59.838 58.745 1.093 RESID 411 (R): CB 28.825 28.825 30.188 -1.363 RESID 411 (R): H 7.399 7.399 7.915 -0.516 RESID 412 (V): N 120.426 120.426 120.649 -0.223 RESID 412 (V): HA 3.306 3.306 3.885 -0.579 RESID 412 (V): C 176.961 176.961 176.969 -0.008 RESID 412 (V): CA 67.037 67.037 64.572 2.465 RESID 412 (V): CB 31.334 31.334 31.835 -0.502 RESID 412 (V): H 8.680 8.680 7.973 0.707 RESID 413 (R): N 120.592 120.592 120.082 0.510 RESID 413 (R): HA 3.837 3.837 4.157 -0.320 RESID 413 (R): C 177.859 177.859 179.656 -1.797 RESID 413 (R): CA 60.723 60.723 59.730 0.993 RESID 413 (R): CB 29.767 29.767 29.471 0.296 RESID 413 (R): H 8.419 8.419 8.385 0.034 RESID 414 (E): N 116.197 116.197 117.951 -1.754 RESID 414 (E): HA 4.001 4.001 4.423 -0.422 RESID 414 (E): C 178.769 178.769 177.827 0.942 RESID 414 (E): CA 59.263 59.263 59.152 0.111 RESID 414 (E): CB 29.323 29.323 29.437 -0.114 RESID 414 (E): H 7.851 7.851 7.845 0.006 RESID 415 (K): N 122.677 122.677 119.710 2.967 RESID 415 (K): HA 4.190 4.190 4.073 0.117 RESID 415 (K): C 178.257 178.257 179.275 -1.018 RESID 415 (K): CA 59.027 59.027 58.491 0.536 RESID 415 (K): CB 32.981 32.981 31.815 1.166 RESID 415 (K): H 8.252 8.252 7.582 0.670 RESID 416 (L): N 118.059 118.059 118.483 -0.424 RESID 416 (L): HA 3.821 3.821 4.042 -0.221 RESID 416 (L): C 179.178 179.178 178.557 0.621 RESID 416 (L): CA 58.437 58.437 58.382 0.055 RESID 416 (L): CB 41.014 41.014 41.398 -0.384 RESID 416 (L): H 8.532 8.532 8.596 -0.064 RESID 417 (E): N 118.026 118.026 118.502 -0.476 RESID 417 (E): HA 4.326 4.326 4.081 0.245 RESID 417 (E): C 181.541 181.541 178.177 3.364 RESID 417 (E): CA 59.090 59.090 59.225 -0.135 RESID 417 (E): CB 28.687 28.687 29.193 -0.506 RESID 417 (E): H 8.027 8.027 7.953 0.074 RESID 418 (A): N 124.542 124.542 120.546 3.996 RESID 418 (A): HA 4.220 4.220 4.111 0.109 RESID 418 (A): C 179.875 179.875 179.229 0.646 RESID 418 (A): CA 54.715 54.715 54.204 0.511 RESID 418 (A): CB 17.771 17.771 18.767 -0.996 RESID 418 (A): H 8.332 8.332 7.233 1.099 RESID 419 (L): N 118.734 118.734 117.564 1.170 RESID 419 (L): HA 4.334 4.334 3.950 0.384 RESID 419 (L): C 176.606 176.606 178.055 -1.449 RESID 419 (L): CA 55.011 55.011 56.961 -1.950 RESID 419 (L): CB 41.788 41.788 42.268 -0.480 RESID 419 (L): H 7.810 7.810 7.799 0.011 RESID 420 (G): N 105.310 105.310 103.042 2.268 RESID 420 (G): C 173.651 173.651 173.853 -0.202 RESID 420 (G): CA 45.299 45.299 45.252 0.047 RESID 420 (G): H 7.686 7.686 8.062 -0.376 RESID 421 (V): N 123.290 123.290 124.036 -0.746 RESID 421 (V): HA 4.430 4.430 4.209 0.221 RESID 421 (V): CA 59.185 59.185 60.202 -1.017 RESID 421 (V): CB 30.438 30.438 31.588 -1.150 RESID 421 (V): H 8.047 8.047 8.138 -0.091 RESID 422 (P): HA 4.546 4.546 4.561 -0.015 RESID 422 (P): C 176.327 176.327 176.560 -0.233 RESID 422 (P): CA 62.616 62.616 62.509 0.107 RESID 422 (P): CB 33.257 33.257 33.208 0.049 RESID 423 (D): N 112.147 112.147 117.774 -5.627 RESID 423 (D): HA 4.371 4.371 4.297 0.074 RESID 423 (D): C 175.129 175.129 177.527 -2.398 RESID 423 (D): CA 55.186 55.186 56.040 -0.854 RESID 423 (D): CB 38.969 38.969 40.782 -1.813 RESID 423 (D): H 8.587 8.587 8.337 0.250 RESID 424 (G): N 106.024 106.024 109.654 -3.630 RESID 424 (G): C 173.482 173.482 172.115 1.367 RESID 424 (G): CA 42.862 42.862 44.769 -1.907 RESID 424 (G): H 8.351 8.351 8.040 0.311 RESID 425 (A): N 118.974 118.974 120.793 -1.819 RESID 425 (A): HA 4.432 4.432 3.979 0.453 RESID 425 (A): C 176.170 176.170 174.334 1.836 RESID 425 (A): CA 50.699 50.699 51.416 -0.717 RESID 425 (A): CB 21.805 21.805 18.610 3.195 RESID 425 (A): H 7.132 7.132 6.686 0.446 RESID 426 (T): N 109.481 109.481 110.071 -0.590 RESID 426 (T): HA 5.010 5.010 4.722 0.288 RESID 426 (T): C 172.577 172.577 172.522 0.055 RESID 426 (T): CA 60.184 60.184 60.474 -0.290 RESID 426 (T): CB 70.135 70.135 71.269 -1.134 RESID 426 (T): H 8.235 8.235 7.921 0.314 RESID 427 (F): N 120.512 120.512 122.683 -2.171 RESID 427 (F): HA 4.470 4.470 4.860 -0.390 RESID 427 (F): C 171.194 171.194 173.033 -1.839 RESID 427 (F): CA 58.832 58.832 57.380 1.452 RESID 427 (F): CB 42.270 42.270 43.146 -0.876 RESID 427 (F): H 9.062 9.062 8.359 0.703 RESID 428 (C): N 127.207 127.207 124.834 2.373 RESID 428 (C): HA 3.662 3.662 5.084 -1.422 RESID 428 (C): C 173.340 173.340 174.329 -0.989 RESID 428 (C): CA 56.585 56.585 57.167 -0.582 RESID 428 (C): CB 27.599 27.599 31.427 -3.828 RESID 428 (C): H 7.581 7.581 8.423 -0.842 RESID 429 (E): N 127.820 127.820 122.171 5.649 RESID 429 (E): HA 4.118 4.118 4.382 -0.264 RESID 429 (E): C 174.812 174.812 175.990 -1.178 RESID 429 (E): CA 56.700 56.700 58.319 -1.619 RESID 429 (E): CB 29.864 29.864 30.306 -0.442 RESID 429 (E): H 8.567 8.567 8.810 -0.243 RESID 430 (D): N 119.497 119.497 120.961 -1.464 RESID 430 (D): HA 4.537 4.537 4.713 -0.176 RESID 430 (D): C 175.805 175.805 175.561 0.244 RESID 430 (D): CA 53.841 53.841 54.041 -0.200 RESID 430 (D): CB 41.126 41.126 41.283 -0.157 RESID 430 (D): H 8.105 8.105 8.943 -0.838 RESID 431 (F): N 119.730 119.730 119.118 0.612 RESID 431 (F): HA 4.534 4.534 4.638 -0.104 RESID 431 (F): C 174.990 174.990 175.129 -0.139 RESID 431 (F): CA 57.977 57.977 57.695 0.282 RESID 431 (F): CB 39.428 39.428 39.099 0.329 RESID 431 (F): H 7.766 7.766 8.029 -0.263 RESID 432 (Q): N 120.736 120.736 117.209 3.527 RESID 432 (Q): HA 4.277 4.277 4.245 0.032 RESID 432 (Q): C 175.457 175.457 176.217 -0.760 RESID 432 (Q): CA 55.952 55.952 55.773 0.179 RESID 432 (Q): CB 29.511 29.511 29.160 0.350 RESID 432 (Q): H 8.176 8.176 7.995 0.181 RESID 433 (V): N 120.168 120.168 118.039 2.129 RESID 433 (V): HA 4.023 4.023 3.956 0.067 RESID 433 (V): C 175.658 175.658 176.838 -1.180 RESID 433 (V): CA 62.211 62.211 61.331 0.880 RESID 433 (V): CB 32.768 32.768 33.075 -0.307 RESID 433 (V): H 7.872 7.872 7.569 0.303 RESID 434 (H): N 122.265 122.265 118.344 3.921 RESID 434 (H): HA 4.768 4.768 4.209 0.559 RESID 434 (H): C 174.796 174.796 175.773 -0.977 RESID 434 (H): CA 55.152 55.152 57.763 -2.611 RESID 434 (H): CB 29.481 29.481 29.791 -0.310 RESID 434 (H): H 8.643 8.643 8.434 0.208 RESID 435 (G): N 110.149 110.149 106.986 3.163 RESID 435 (G): C 173.889 173.889 172.652 1.237 RESID 435 (G): CA 45.142 45.142 45.196 -0.054 RESID 435 (G): H 8.512 8.512 7.811 0.701 RESID 436 (R): N 120.632 120.632 119.955 0.677 RESID 436 (R): HA 4.335 4.335 4.805 -0.470 RESID 436 (R): C 177.201 177.201 176.091 1.110 RESID 436 (R): CA 56.625 56.625 54.328 2.297 RESID 436 (R): CB 30.504 30.504 29.984 0.520 RESID 436 (R): H 8.427 8.427 8.190 0.237 RESID 437 (G): N 110.952 110.952 108.353 2.599 RESID 437 (G): C 174.365 174.365 174.564 -0.199 RESID 437 (G): CA 45.410 45.410 45.005 0.405 RESID 437 (G): H 8.701 8.701 8.487 0.214 RESID 438 (E): N 120.045 120.045 120.311 -0.266 RESID 438 (E): HA 4.304 4.304 4.228 0.076 RESID 438 (E): C 176.796 176.796 176.535 0.261 RESID 438 (E): CA 57.056 57.056 57.540 -0.484 RESID 438 (E): CB 30.216 30.216 29.601 0.615 RESID 438 (E): H 8.247 8.247 8.608 -0.361 RESID 439 (L): N 120.676 120.676 115.684 4.992 RESID 439 (L): HA 4.421 4.421 4.691 -0.270 RESID 439 (L): C 177.683 177.683 177.461 0.222 RESID 439 (L): CA 54.883 54.883 53.313 1.570 RESID 439 (L): CB 42.792 42.792 43.639 -0.847 RESID 439 (L): H 8.301 8.301 7.445 0.856 RESID 440 (S): N 116.137 116.137 115.397 0.740 RESID 440 (S): HA 4.330 4.330 4.261 0.069 RESID 440 (S): C 174.741 174.741 174.565 0.176 RESID 440 (S): CA 60.261 60.261 60.764 -0.503 RESID 440 (S): CB 64.570 64.570 63.594 0.976 RESID 440 (S): H 9.072 9.072 8.551 0.521 RESID 441 (C): HA 3.796 3.796 4.711 -0.915 RESID 441 (C): CA 55.121 55.121 58.040 -2.919 RESID 442 (L): HA 3.204 3.204 4.158 -0.954 RESID 442 (L): C 177.954 177.954 178.545 -0.591 RESID 442 (L): CA 57.904 57.904 58.514 -0.610 RESID 442 (L): CB 41.028 41.028 41.792 -0.764 RESID 443 (Q): N 118.090 118.090 117.693 0.397 RESID 443 (Q): HA 3.545 3.545 4.132 -0.587 RESID 443 (Q): C 177.125 177.125 177.534 -0.409 RESID 443 (Q): CA 59.295 59.295 58.397 0.898 RESID 443 (Q): CB 28.633 28.633 28.055 0.578 RESID 443 (Q): H 8.701 8.701 8.518 0.183 RESID 444 (D): N 117.663 117.663 120.119 -2.456 RESID 444 (D): HA 4.385 4.385 4.657 -0.272 RESID 444 (D): C 178.250 178.250 176.694 1.556 RESID 444 (D): CA 57.248 57.248 56.226 1.022 RESID 444 (D): CB 41.193 41.193 40.046 1.147 RESID 444 (D): H 7.381 7.381 8.641 -1.260 RESID 445 (A): N 120.878 120.878 120.310 0.568 RESID 445 (A): HA 3.790 3.790 3.431 0.359 RESID 445 (A): C 178.530 178.530 177.849 0.681 RESID 445 (A): CA 55.093 55.093 52.971 2.122 RESID 445 (A): CB 17.210 17.210 18.660 -1.450 RESID 445 (A): H 7.408 7.408 7.195 0.213 RESID 446 (I): N 117.251 117.251 116.859 0.392 RESID 446 (I): HA 3.580 3.580 4.103 -0.523 RESID 446 (I): C 178.093 178.093 175.881 2.212 RESID 446 (I): CA 63.818 63.818 61.951 1.867 RESID 446 (I): CB 37.530 37.530 38.715 -1.185 RESID 446 (I): H 7.985 7.985 7.707 0.278 RESID 447 (D): N 118.338 118.338 118.800 -0.462 RESID 447 (D): HA 4.395 4.395 4.664 -0.269 RESID 447 (D): C 177.383 177.383 177.320 0.063 RESID 447 (D): CA 56.603 56.603 55.744 0.859 RESID 447 (D): CB 40.505 40.505 41.751 -1.246 RESID 447 (D): H 8.539 8.539 7.419 1.120 RESID 448 (H): N 112.392 112.392 117.166 -4.774 RESID 448 (H): HA 4.630 4.630 4.638 -0.008 RESID 448 (H): C 171.362 171.362 174.307 -2.945 RESID 448 (H): CA 55.707 55.707 56.826 -1.119 RESID 448 (H): CB 28.505 28.505 30.114 -1.609 RESID 448 (H): H 7.422 7.422 8.168 -0.746 RESID 449 (S): N 111.448 111.448 111.922 -0.474 RESID 449 (S): HA 5.221 5.221 4.913 0.308 RESID 449 (S): C 174.161 174.161 173.959 0.202 RESID 449 (S): CA 56.680 56.680 56.209 0.471 RESID 449 (S): CB 66.508 66.508 66.271 0.237 RESID 449 (S): H 6.954 6.954 7.550 -0.596 RESID 450 (A): N 123.672 123.672 126.189 -2.517 RESID 450 (A): HA 4.237 4.237 4.303 -0.066 RESID 450 (A): C 176.909 176.909 177.319 -0.410 RESID 450 (A): CA 54.355 54.355 54.340 0.014 RESID 450 (A): CB 19.101 19.101 19.221 -0.120 RESID 450 (A): H 7.874 7.874 8.484 -0.610 RESID 451 (F): N 112.470 112.470 114.769 -2.299 RESID 451 (F): HA 5.155 5.155 4.919 0.236 RESID 451 (F): C 174.385 174.385 174.521 -0.136 RESID 451 (F): CA 57.285 57.285 55.147 2.138 RESID 451 (F): CB 43.405 43.405 41.499 1.906 RESID 451 (F): H 7.393 7.393 8.195 -0.802 RESID 452 (I): N 122.539 122.539 121.671 0.868 RESID 452 (I): HA 4.682 4.682 4.392 0.290 RESID 452 (I): C 174.010 174.010 174.965 -0.955 RESID 452 (I): CA 59.149 59.149 61.138 -1.989 RESID 452 (I): CB 39.219 39.219 38.497 0.722 RESID 452 (I): H 9.134 9.134 8.434 0.700 RESID 453 (I): N 127.025 127.025 126.788 0.237 RESID 453 (I): HA 5.154 5.154 4.727 0.427 RESID 453 (I): C 174.996 174.996 174.984 0.012 RESID 453 (I): CA 59.263 59.263 60.311 -1.048 RESID 453 (I): CB 39.141 39.141 40.791 -1.650 RESID 453 (I): H 9.503 9.503 8.123 1.380 RESID 454 (L): N 126.225 126.225 128.178 -1.953 RESID 454 (L): HA 4.603 4.603 4.730 -0.127 RESID 454 (L): C 174.221 174.221 175.963 -1.742 RESID 454 (L): CA 53.036 53.036 53.801 -0.765 RESID 454 (L): CB 42.323 42.323 42.081 0.242 RESID 454 (L): H 8.369 8.369 9.032 -0.663 RESID 455 (L): N 125.659 125.659 127.645 -1.986 RESID 455 (L): HA 4.484 4.484 4.463 0.021 RESID 455 (L): C 173.203 173.203 175.533 -2.330 RESID 455 (L): CA 54.758 54.758 54.217 0.541 RESID 455 (L): CB 41.497 41.497 41.784 -0.287 RESID 455 (L): H 7.591 7.591 8.146 -0.555 RESID 456 (L): N 126.964 126.964 128.841 -1.877 RESID 456 (L): HA 4.137 4.137 4.572 -0.435 RESID 456 (L): C 174.980 174.980 176.151 -1.171 RESID 456 (L): CA 56.301 56.301 55.160 1.141 RESID 456 (L): CB 41.287 41.287 40.262 1.025 RESID 456 (L): H 8.626 8.626 8.837 -0.211 RESID 457 (T): N 112.944 112.944 112.693 0.251 RESID 457 (T): HA 4.732 4.732 4.851 -0.119 RESID 457 (T): C 176.340 176.340 175.628 0.712 RESID 457 (T): CA 59.673 59.673 60.006 -0.333 RESID 457 (T): CB 72.992 72.992 72.593 0.399 RESID 457 (T): H 7.172 7.172 8.042 -0.870 RESID 458 (S): N 114.953 114.953 118.322 -3.369 RESID 458 (S): HA 4.427 4.427 4.253 0.174 RESID 458 (S): C 174.864 174.864 175.599 -0.735 RESID 458 (S): CA 60.852 60.852 60.783 0.069 RESID 458 (S): CB 63.075 63.075 62.991 0.084 RESID 458 (S): H 9.180 9.180 8.810 0.370 RESID 459 (N): N 116.690 116.690 117.574 -0.884 RESID 459 (N): HA 4.802 4.802 4.768 0.034 RESID 459 (N): C 173.978 173.978 174.525 -0.547 RESID 459 (N): CA 53.906 53.906 54.729 -0.823 RESID 459 (N): CB 39.680 39.680 39.494 0.186 RESID 459 (N): H 8.755 8.755 8.186 0.569 RESID 460 (F): N 122.883 122.883 118.453 4.430 RESID 460 (F): HA 4.590 4.590 4.686 -0.096 RESID 460 (F): C 173.986 173.986 173.866 0.120 RESID 460 (F): CA 57.737 57.737 56.743 0.994 RESID 460 (F): CB 42.103 42.103 41.579 0.524 RESID 460 (F): H 7.585 7.585 7.856 -0.271 RESID 461 (D): HA 4.668 4.668 4.643 0.025 RESID 461 (D): C 175.420 175.420 175.075 0.345 RESID 461 (D): CA 52.128 52.128 52.755 -0.627 RESID 461 (D): CB 39.880 39.880 43.558 -3.678 RESID 462 (C): N 126.268 126.268 121.091 5.177 RESID 462 (C): HA 3.866 3.866 4.623 -0.757 RESID 462 (C): C 175.322 175.322 176.332 -1.010 RESID 462 (C): CA 62.349 62.349 59.727 2.622 RESID 462 (C): CB 27.376 27.376 28.452 -1.076 RESID 462 (C): H 8.550 8.550 8.753 -0.203 RESID 463 (R): N 119.481 119.481 120.033 -0.552 RESID 463 (R): HA 3.810 3.810 3.956 -0.146 RESID 463 (R): C 178.671 178.671 178.171 0.500 RESID 463 (R): CA 60.125 60.125 59.562 0.563 RESID 463 (R): CB 29.937 29.937 29.319 0.618 RESID 463 (R): H 8.365 8.365 8.626 -0.261 RESID 464 (L): N 120.291 120.291 118.553 1.738 RESID 464 (L): HA 4.116 4.116 4.209 -0.093 RESID 464 (L): C 179.247 179.247 177.970 1.277 RESID 464 (L): CA 57.489 57.489 58.038 -0.549 RESID 464 (L): CB 41.993 41.993 41.601 0.392 RESID 464 (L): H 7.805 7.805 7.833 -0.028 RESID 465 (S): N 113.466 113.466 115.614 -2.148 RESID 465 (S): HA 4.251 4.251 4.124 0.127 RESID 465 (S): C 176.518 176.518 176.703 -0.185 RESID 465 (S): CA 62.493 62.493 61.704 0.789 RESID 465 (S): CB 63.303 63.303 62.800 0.503 RESID 465 (S): H 7.802 7.802 7.600 0.202 RESID 466 (L): N 119.694 119.694 120.948 -1.254 RESID 466 (L): HA 4.001 4.001 4.096 -0.095 RESID 466 (L): C 178.781 178.781 177.916 0.865 RESID 466 (L): CA 58.052 58.052 57.094 0.958 RESID 466 (L): CB 41.918 41.918 40.925 0.993 RESID 466 (L): H 8.595 8.595 8.365 0.230 RESID 467 (H): N 117.017 117.017 117.753 -0.736 RESID 467 (H): HA 4.422 4.422 4.617 -0.195 RESID 467 (H): C 177.523 177.523 177.513 0.010 RESID 467 (H): CA 59.525 59.525 58.515 1.010 RESID 467 (H): CB 28.590 28.590 30.651 -2.061 RESID 467 (H): H 7.743 7.743 8.113 -0.370 RESID 468 (Q): N 118.167 118.167 119.603 -1.436 RESID 468 (Q): HA 3.981 3.981 3.862 0.119 RESID 468 (Q): C 179.384 179.384 177.903 1.481 RESID 468 (Q): CA 59.157 59.157 58.968 0.189 RESID 468 (Q): CB 28.533 28.533 28.991 -0.457 RESID 468 (Q): H 8.420 8.420 8.411 0.009 RESID 469 (V): N 120.824 120.824 120.240 0.584 RESID 469 (V): HA 3.463 3.463 3.589 -0.126 RESID 469 (V): C 177.180 177.180 177.118 0.062 RESID 469 (V): CA 66.848 66.848 65.981 0.867 RESID 469 (V): CB 31.971 31.971 31.546 0.425 RESID 469 (V): H 8.845 8.845 8.491 0.354 RESID 470 (N): N 117.970 117.970 116.919 1.051 RESID 470 (N): HA 4.413 4.413 4.321 0.092 RESID 470 (N): C 178.126 178.126 177.627 0.499 RESID 470 (N): CA 56.565 56.565 56.442 0.123 RESID 470 (N): CB 38.097 38.097 38.269 -0.172 RESID 470 (N): H 8.542 8.542 7.722 0.820 RESID 471 (Q): N 118.154 118.154 118.903 -0.749 RESID 471 (Q): HA 3.966 3.966 3.939 0.027 RESID 471 (Q): C 178.467 178.467 178.299 0.168 RESID 471 (Q): CA 58.794 58.794 58.627 0.167 RESID 471 (Q): CB 28.663 28.663 28.266 0.397 RESID 471 (Q): H 8.019 8.019 7.614 0.405 RESID 472 (A): N 121.731 121.731 121.856 -0.125 RESID 472 (A): HA 4.361 4.361 4.034 0.327 RESID 472 (A): C 180.088 180.088 179.730 0.358 RESID 472 (A): CA 54.335 54.335 54.986 -0.651 RESID 472 (A): CB 18.402 18.402 18.158 0.244 RESID 472 (A): H 7.899 7.899 8.321 -0.422 RESID 473 (M): N 116.582 116.582 118.154 -1.572 RESID 473 (M): HA 4.202 4.202 4.189 0.013 RESID 473 (M): C 177.580 177.580 179.489 -1.909 RESID 473 (M): CA 58.135 58.135 59.132 -0.997 RESID 473 (M): CB 33.074 33.074 32.879 0.195 RESID 473 (M): H 8.282 8.282 8.223 0.059 RESID 474 (M): N 116.477 116.477 115.843 0.634 RESID 474 (M): HA 4.367 4.367 4.105 0.262 RESID 474 (M): C 177.172 177.172 178.661 -1.489 RESID 474 (M): CA 56.718 56.718 58.311 -1.593 RESID 474 (M): CB 32.286 32.286 31.738 0.548 RESID 474 (M): H 7.767 7.767 8.020 -0.253 RESID 475 (S): N 113.601 113.601 116.842 -3.241 RESID 475 (S): HA 4.364 4.364 4.287 0.077 RESID 475 (S): C 174.095 174.095 175.290 -1.195 RESID 475 (S): CA 59.427 59.427 60.927 -1.500 RESID 475 (S): CB 63.546 63.546 63.691 -0.145 RESID 475 (S): H 7.724 7.724 8.270 -0.546 RESID 476 (N): N 119.377 119.377 119.079 0.298 RESID 476 (N): HA 4.771 4.771 4.953 -0.182 RESID 476 (N): C 175.523 175.523 175.075 0.448 RESID 476 (N): CA 52.976 52.976 51.691 1.285 RESID 476 (N): CB 38.831 38.831 37.919 0.913 RESID 476 (N): H 7.751 7.751 8.122 -0.371 RESID 477 (L): N 122.218 122.218 120.322 1.896 RESID 477 (L): HA 4.229 4.229 4.168 0.061 RESID 477 (L): C 178.368 178.368 178.578 -0.210 RESID 477 (L): CA 56.784 56.784 57.581 -0.797 RESID 477 (L): CB 41.917 41.917 41.984 -0.067 RESID 477 (L): H 8.473 8.473 7.870 0.603 RESID 478 (T): N 110.640 110.640 111.084 -0.444 RESID 478 (T): HA 4.305 4.305 4.071 0.234 RESID 478 (T): C 174.848 174.848 175.446 -0.598 RESID 478 (T): CA 62.686 62.686 62.866 -0.180 RESID 478 (T): CB 69.360 69.360 68.788 0.572 RESID 478 (T): H 8.094 8.094 8.248 -0.154 RESID 479 (R): N 121.396 121.396 119.412 1.984 RESID 479 (R): HA 4.350 4.350 4.432 -0.082 RESID 479 (R): C 175.894 175.894 177.436 -1.542 RESID 479 (R): CA 56.119 56.119 57.525 -1.406 RESID 479 (R): CB 30.491 30.491 30.760 -0.269 RESID 479 (R): H 7.856 7.856 7.630 0.226 RESID 480 (Q): N 120.474 120.474 114.686 5.788 RESID 480 (Q): HA 4.344 4.344 4.538 -0.194 RESID 480 (Q): C 176.391 176.391 176.804 -0.413 RESID 480 (Q): CA 56.185 56.185 55.150 1.035 RESID 480 (Q): CB 29.389 29.389 29.823 -0.434 RESID 480 (Q): H 8.300 8.300 7.639 0.661 RESID 481 (G): N 109.316 109.316 110.939 -1.623 RESID 481 (G): C 173.483 173.483 175.121 -1.638 RESID 481 (G): CA 45.150 45.150 46.255 -1.105 RESID 481 (G): H 8.432 8.432 7.777 0.655 RESID 482 (S): N 116.049 116.049 116.254 -0.205 RESID 482 (S): HA 4.809 4.809 4.846 -0.037 RESID 482 (S): CA 56.710 56.710 55.957 0.753 RESID 482 (S): CB 63.840 63.840 64.974 -1.134 RESID 482 (S): H 8.136 8.136 8.885 -0.749 RESID 483 (P): HA 4.457 4.457 4.472 -0.015 RESID 483 (P): C 176.685 176.685 176.392 0.293 RESID 483 (P): CA 64.404 64.404 63.360 1.044 RESID 483 (P): CB 31.819 31.819 31.822 -0.003 RESID 484 (D): N 116.015 116.015 115.443 0.572 RESID 484 (D): HA 4.684 4.684 4.487 0.197 RESID 484 (D): C 176.477 176.477 175.578 0.899 RESID 484 (D): CA 54.486 54.486 53.436 1.050 RESID 484 (D): CB 40.090 40.090 38.841 1.249 RESID 484 (D): H 8.215 8.215 8.256 -0.041 RESID 485 (C): N 114.917 114.917 114.233 0.684 RESID 485 (C): HA 4.764 4.764 4.040 0.724 RESID 485 (C): C 172.623 172.623 174.628 -2.005 RESID 485 (C): CA 58.736 58.736 56.079 2.657 RESID 485 (C): CB 28.711 28.711 29.454 -0.743 RESID 485 (C): H 7.875 7.875 7.320 0.555 RESID 486 (V): N 122.703 122.703 124.081 -1.378 RESID 486 (V): HA 4.885 4.885 4.275 0.610 RESID 486 (V): C 174.671 174.671 174.844 -0.173 RESID 486 (V): CA 62.191 62.191 62.385 -0.194 RESID 486 (V): CB 31.878 31.878 31.160 0.718 RESID 486 (V): H 7.775 7.775 7.371 0.404 RESID 487 (I): N 127.073 127.073 127.167 -0.094 RESID 487 (I): HA 5.020 5.020 4.714 0.306 RESID 487 (I): CA 56.763 56.763 56.822 -0.059 RESID 487 (I): CB 40.430 40.430 37.920 2.510 RESID 487 (I): H 9.441 9.441 8.738 0.703 RESID 488 (P): HA 4.798 4.798 5.123 -0.325 RESID 488 (P): C 174.156 174.156 176.481 -2.325 RESID 488 (P): CA 62.663 62.663 61.976 0.687 RESID 488 (P): CB 32.733 32.733 30.498 2.235 RESID 489 (F): N 128.443 128.443 126.295 2.148 RESID 489 (F): HA 5.295 5.295 4.708 0.587 RESID 489 (F): C 173.121 173.121 173.966 -0.845 RESID 489 (F): CA 55.966 55.966 57.855 -1.889 RESID 489 (F): CB 44.840 44.840 42.760 2.080 RESID 489 (F): H 9.412 9.412 9.060 0.352 RESID 490 (L): N 131.955 131.955 123.460 8.495 RESID 490 (L): HA 5.329 5.329 5.197 0.132 RESID 490 (L): C 172.959 172.959 174.139 -1.180 RESID 490 (L): CA 50.978 50.978 51.866 -0.888 RESID 490 (L): CB 43.677 43.677 44.979 -1.302 RESID 490 (L): H 8.632 8.632 7.856 0.776 RESID 491 (P): HA 5.309 5.309 4.754 0.555 RESID 491 (P): C 177.377 177.377 177.078 0.299 RESID 491 (P): CA 61.775 61.775 62.157 -0.382 RESID 491 (P): CB 32.699 32.699 32.928 -0.229 RESID 492 (L): N 118.486 118.486 120.527 -2.041 RESID 492 (L): HA 2.917 2.917 4.094 -1.177 RESID 492 (L): C 178.113 178.113 177.970 0.143 RESID 492 (L): CA 57.082 57.082 57.531 -0.449 RESID 492 (L): CB 42.076 42.076 41.528 0.548 RESID 492 (L): H 7.964 7.964 8.377 -0.413 RESID 493 (E): N 115.754 115.754 117.188 -1.434 RESID 493 (E): HA 3.953 3.953 4.278 -0.325 RESID 493 (E): C 177.226 177.226 176.819 0.407 RESID 493 (E): CA 59.863 59.863 58.231 1.632 RESID 493 (E): CB 29.576 29.576 30.026 -0.450 RESID 493 (E): H 10.158 10.158 8.417 1.741 RESID 494 (S): N 114.896 114.896 112.128 2.768 RESID 494 (S): HA 4.887 4.887 4.971 -0.084 RESID 494 (S): C 172.574 172.574 172.860 -0.286 RESID 494 (S): CA 56.566 56.566 57.360 -0.794 RESID 494 (S): CB 65.456 65.456 66.470 -1.014 RESID 494 (S): H 8.004 8.004 7.614 0.390 RESID 495 (S): N 116.610 116.610 114.528 2.082 RESID 495 (S): HA 4.900 4.900 4.926 -0.026 RESID 495 (S): CA 55.233 55.233 55.326 -0.093 RESID 495 (S): CB 64.160 64.160 64.843 -0.683 RESID 495 (S): H 8.408 8.408 7.887 0.521 RESID 496 (P): HA 4.085 4.085 4.445 -0.360 RESID 496 (P): C 177.827 177.827 178.196 -0.369 RESID 496 (P): CA 65.064 65.064 64.833 0.231 RESID 496 (P): CB 31.532 31.532 32.058 -0.526 RESID 497 (A): N 118.439 118.439 121.274 -2.835 RESID 497 (A): HA 4.222 4.222 4.118 0.104 RESID 497 (A): C 178.406 178.406 178.651 -0.245 RESID 497 (A): CA 53.478 53.478 54.460 -0.982 RESID 497 (A): CB 18.556 18.556 18.295 0.261 RESID 497 (A): H 7.847 7.847 8.116 -0.269 RESID 498 (Q): N 115.038 115.038 114.988 0.050 RESID 498 (Q): HA 4.253 4.253 4.166 0.087 RESID 498 (Q): C 176.017 176.017 175.896 0.121 RESID 498 (Q): CA 56.201 56.201 56.756 -0.555 RESID 498 (Q): CB 29.422 29.422 28.565 0.857 RESID 498 (Q): H 7.731 7.731 8.241 -0.510 RESID 499 (L): N 118.979 118.979 118.009 0.970 RESID 499 (L): HA 4.456 4.456 4.598 -0.142 RESID 499 (L): C 176.893 176.893 176.725 0.168 RESID 499 (L): CA 53.915 53.915 53.223 0.692 RESID 499 (L): CB 41.798 41.798 43.199 -1.401 RESID 499 (L): H 7.309 7.309 7.687 -0.378 RESID 500 (S): N 117.969 117.969 114.679 3.290 RESID 500 (S): HA 4.476 4.476 4.344 0.132 RESID 500 (S): C 176.276 176.276 175.469 0.807 RESID 500 (S): CA 58.151 58.151 58.184 -0.033 RESID 500 (S): CB 64.215 64.215 63.994 0.221 RESID 500 (S): H 8.594 8.594 8.486 0.108 RESID 501 (S): N 119.474 119.474 115.466 4.008 RESID 501 (S): HA 4.262 4.262 4.447 -0.185 RESID 501 (S): C 176.280 176.280 175.180 1.100 RESID 501 (S): CA 61.372 61.372 60.267 1.105 RESID 501 (S): CB 62.704 62.704 63.335 -0.631 RESID 501 (S): H 9.124 9.124 8.674 0.450 RESID 502 (D): N 120.361 120.361 121.586 -1.225 RESID 502 (D): HA 4.545 4.545 4.624 -0.079 RESID 502 (D): C 177.585 177.585 177.978 -0.393 RESID 502 (D): CA 56.055 56.055 56.587 -0.533 RESID 502 (D): CB 40.505 40.505 39.822 0.683 RESID 502 (D): H 8.519 8.519 8.322 0.197 RESID 503 (T): N 116.891 116.891 115.771 1.120 RESID 503 (T): HA 3.865 3.865 3.996 -0.131 RESID 503 (T): C 175.374 175.374 175.998 -0.624 RESID 503 (T): CA 66.725 66.725 66.049 0.676 RESID 503 (T): CB 68.424 68.424 68.229 0.195 RESID 503 (T): H 7.943 7.943 8.350 -0.407 RESID 504 (A): N 122.073 122.073 122.449 -0.376 RESID 504 (A): HA 3.913 3.913 4.237 -0.324 RESID 504 (A): C 180.589 180.589 179.841 0.748 RESID 504 (A): CA 55.519 55.519 54.898 0.621 RESID 504 (A): CB 17.798 17.798 18.116 -0.317 RESID 504 (A): H 8.339 8.339 7.484 0.855 RESID 505 (S): N 112.529 112.529 114.726 -2.197 RESID 505 (S): HA 4.264 4.264 4.364 -0.100 RESID 505 (S): C 177.262 177.262 176.563 0.699 RESID 505 (S): CA 61.102 61.102 61.004 0.098 RESID 505 (S): CB 62.834 62.834 63.270 -0.436 RESID 505 (S): H 8.028 8.028 7.959 0.069 RESID 506 (L): N 122.315 122.315 121.391 0.924 RESID 506 (L): HA 4.179 4.179 4.133 0.046 RESID 506 (L): C 178.247 178.247 177.883 0.364 RESID 506 (L): CA 57.170 57.170 57.607 -0.437 RESID 506 (L): CB 42.410 42.410 42.257 0.153 RESID 506 (L): H 7.914 7.914 8.253 -0.339 RESID 507 (L): N 113.786 113.786 110.773 3.013 RESID 507 (L): HA 4.388 4.388 4.722 -0.334 RESID 507 (L): C 176.983 176.983 176.091 0.892 RESID 507 (L): CA 53.773 53.773 53.071 0.702 RESID 507 (L): CB 41.377 41.377 41.883 -0.506 RESID 507 (L): H 7.535 7.535 7.551 -0.016 RESID 508 (S): N 114.943 114.943 116.062 -1.119 RESID 508 (S): HA 4.172 4.172 4.370 -0.198 RESID 508 (S): C 175.612 175.612 175.397 0.215 RESID 508 (S): CA 60.682 60.682 59.719 0.963 RESID 508 (S): CB 63.232 63.232 62.576 0.656 RESID 508 (S): H 7.294 7.294 7.356 -0.062 RESID 509 (G): N 112.678 112.678 116.265 -3.587 RESID 509 (G): C 173.877 173.877 174.317 -0.440 RESID 509 (G): CA 45.151 45.151 44.840 0.311 RESID 509 (G): H 8.852 8.852 8.128 0.724 RESID 510 (L): N 119.823 119.823 121.430 -1.607 RESID 510 (L): HA 4.765 4.765 4.591 0.174 RESID 510 (L): C 177.267 177.267 176.502 0.765 RESID 510 (L): CA 53.729 53.729 54.343 -0.614 RESID 510 (L): CB 42.739 42.739 42.865 -0.127 RESID 510 (L): H 7.665 7.665 7.354 0.311 RESID 511 (V): N 125.049 125.049 121.192 3.857 RESID 511 (V): HA 3.855 3.855 4.193 -0.338 RESID 511 (V): C 174.073 174.073 174.272 -0.199 RESID 511 (V): CA 63.436 63.436 61.249 2.187 RESID 511 (V): CB 31.604 31.604 31.860 -0.256 RESID 511 (V): H 8.984 8.984 8.412 0.572 RESID 512 (R): N 122.701 122.701 127.247 -4.546 RESID 512 (R): HA 4.843 4.843 4.507 0.336 RESID 512 (R): C 176.203 176.203 175.450 0.753 RESID 512 (R): CA 54.550 54.550 56.072 -1.522 RESID 512 (R): CB 32.540 32.540 30.660 1.880 RESID 512 (R): H 8.019 8.019 8.361 -0.342 RESID 513 (L): N 123.391 123.391 128.105 -4.714 RESID 513 (L): HA 4.516 4.516 4.259 0.257 RESID 513 (L): C 173.815 173.815 174.650 -0.835 RESID 513 (L): CA 53.633 53.633 53.531 0.102 RESID 513 (L): CB 44.462 44.462 43.509 0.953 RESID 513 (L): H 8.517 8.517 8.631 -0.114 RESID 514 (D): N 122.790 122.790 120.875 1.915 RESID 514 (D): HA 4.848 4.848 4.589 0.259 RESID 514 (D): C 176.629 176.629 176.006 0.623 RESID 514 (D): CA 52.123 52.123 52.835 -0.712 RESID 514 (D): CB 41.785 41.785 44.579 -2.794 RESID 514 (D): H 8.688 8.688 7.731 0.957 RESID 515 (E): N 128.436 128.436 123.417 5.019 RESID 515 (E): HA 2.750 2.750 4.061 -1.311 RESID 515 (E): C 176.209 176.209 176.408 -0.199 RESID 515 (E): CA 56.896 56.896 58.019 -1.123 RESID 515 (E): CB 30.960 30.960 30.369 0.591 RESID 515 (E): H 8.598 8.598 8.020 0.578 RESID 516 (H): N 110.701 110.701 112.836 -2.135 RESID 516 (H): HA 4.081 4.081 4.769 -0.689 RESID 516 (H): C 175.565 175.565 174.682 0.883 RESID 516 (H): CA 56.858 56.858 54.305 2.553 RESID 516 (H): CB 27.897 27.897 29.281 -1.384 RESID 516 (H): H 8.553 8.553 7.637 0.916 RESID 517 (S): N 112.045 112.045 115.903 -3.858 RESID 517 (S): HA 4.308 4.308 4.690 -0.382 RESID 517 (S): C 177.157 177.157 175.065 2.092 RESID 517 (S): CA 58.186 58.186 56.175 2.011 RESID 517 (S): CB 63.986 63.986 64.040 -0.054 RESID 517 (S): H 7.512 7.512 7.456 0.056 RESID 518 (Q): N 127.884 127.884 127.704 0.180 RESID 518 (Q): HA 4.297 4.297 4.344 -0.047 RESID 518 (Q): C 177.235 177.235 176.125 1.110 RESID 518 (Q): CA 58.422 58.422 57.623 0.799 RESID 518 (Q): CB 28.735 28.735 28.389 0.346 RESID 518 (Q): H 9.310 9.310 9.192 0.118 RESID 519 (I): N 111.667 111.667 118.207 -6.540 RESID 519 (I): HA 4.798 4.798 4.306 0.492 RESID 519 (I): C 175.253 175.253 176.557 -1.304 RESID 519 (I): CA 60.200 60.200 60.705 -0.505 RESID 519 (I): CB 38.015 38.015 39.654 -1.639 RESID 519 (I): H 7.921 7.921 7.725 0.196 RESID 520 (F): N 121.682 121.682 123.259 -1.577 RESID 520 (F): HA 4.072 4.072 3.990 0.082 RESID 520 (F): C 175.723 175.723 176.246 -0.523 RESID 520 (F): CA 61.984 61.984 60.403 1.581 RESID 520 (F): CB 39.425 39.425 37.934 1.491 RESID 520 (F): H 7.367 7.367 8.583 -1.216 RESID 521 (A): N 118.619 118.619 121.988 -3.369 RESID 521 (A): HA 3.617 3.617 3.319 0.298 RESID 521 (A): C 180.586 180.586 179.583 1.003 RESID 521 (A): CA 55.880 55.880 54.919 0.961 RESID 521 (A): CB 17.752 17.752 17.824 -0.072 RESID 521 (A): H 8.944 8.944 8.248 0.696 RESID 522 (R): N 119.417 119.417 117.792 1.625 RESID 522 (R): HA 4.070 4.070 4.132 -0.062 RESID 522 (R): C 178.525 178.525 178.202 0.323 RESID 522 (R): CA 58.514 58.514 58.217 0.297 RESID 522 (R): CB 29.929 29.929 29.879 0.050 RESID 522 (R): H 7.688 7.688 8.342 -0.654 RESID 523 (K): N 120.201 120.201 119.451 0.750 RESID 523 (K): HA 3.998 3.998 4.218 -0.220 RESID 523 (K): C 180.766 180.766 178.655 2.111 RESID 523 (K): CA 59.113 59.113 58.185 0.928 RESID 523 (K): CB 31.681 31.681 32.509 -0.828 RESID 523 (K): H 8.144 8.144 7.722 0.422 RESID 524 (V): N 122.946 122.946 119.653 3.293 RESID 524 (V): HA 3.206 3.206 4.003 -0.797 RESID 524 (V): C 177.447 177.447 176.964 0.483 RESID 524 (V): CA 67.707 67.707 64.006 3.701 RESID 524 (V): CB 31.564 31.564 31.328 0.236 RESID 524 (V): H 8.499 8.499 8.508 -0.009 RESID 525 (A): N 121.366 121.366 119.452 1.914 RESID 525 (A): HA 4.059 4.059 4.339 -0.280 RESID 525 (A): C 179.495 179.495 177.354 2.141 RESID 525 (A): CA 54.805 54.805 53.744 1.061 RESID 525 (A): CB 17.868 17.868 18.465 -0.597 RESID 525 (A): H 7.531 7.531 7.920 -0.389 RESID 526 (N): N 112.552 112.552 114.836 -2.284 RESID 526 (N): HA 4.485 4.485 4.811 -0.326 RESID 526 (N): C 176.029 176.029 176.496 -0.467 RESID 526 (N): CA 54.791 54.791 55.000 -0.209 RESID 526 (N): CB 39.349 39.349 39.352 -0.003 RESID 526 (N): H 7.811 7.811 7.602 0.209 RESID 527 (T): N 116.217 116.217 115.104 1.113 RESID 527 (T): HA 3.811 3.811 4.384 -0.573 RESID 527 (T): C 174.620 174.620 174.882 -0.262 RESID 527 (T): CA 65.862 65.862 64.045 1.817 RESID 527 (T): CB 69.388 69.388 69.765 -0.377 RESID 527 (T): H 7.710 7.710 7.730 -0.020 RESID 528 (F): N 119.741 119.741 122.816 -3.075 RESID 528 (F): HA 4.222 4.222 4.555 -0.333 RESID 528 (F): C 174.476 174.476 174.789 -0.313 RESID 528 (F): CA 56.401 56.401 56.277 0.124 RESID 528 (F): CB 37.728 37.728 36.722 1.006 RESID 528 (F): H 7.733 7.733 8.324 -0.591 RESID 529 (K): N 119.379 119.379 122.401 -3.022 RESID 529 (K): HA 4.604 4.604 4.341 0.263 RESID 529 (K): C 176.161 176.161 175.872 0.289 RESID 529 (K): CA 54.778 54.778 55.616 -0.838 RESID 529 (K): CB 32.836 32.836 31.699 1.137 RESID 529 (K): H 7.092 7.092 7.291 -0.199 RESID 530 (P): HA 4.332 4.332 4.314 0.018 RESID 530 (P): C 178.716 178.716 177.519 1.197 RESID 530 (P): CA 66.015 66.015 65.476 0.539 RESID 530 (P): CB 32.163 32.163 31.789 0.374 RESID 531 (H): N 114.389 114.389 113.784 0.605 RESID 531 (H): HA 4.511 4.511 4.526 -0.015 RESID 531 (H): C 177.418 177.418 175.723 1.695 RESID 531 (H): CA 58.915 58.915 57.679 1.236 RESID 531 (H): CB 28.954 28.954 28.538 0.416 RESID 531 (H): H 8.886 8.886 8.248 0.638 RESID 532 (R): N 120.008 120.008 118.592 1.416 RESID 532 (R): HA 4.275 4.275 4.356 -0.081 RESID 532 (R): C 178.359 178.359 177.457 0.902 RESID 532 (R): CA 57.885 57.885 56.714 1.171 RESID 532 (R): CB 30.175 30.175 30.560 -0.385 RESID 532 (R): H 7.484 7.484 7.082 0.402 RESID 533 (L): N 119.739 119.739 120.771 -1.032 RESID 533 (L): HA 4.155 4.155 3.972 0.183 RESID 533 (L): C 179.339 179.339 179.668 -0.329 RESID 533 (L): CA 57.764 57.764 58.473 -0.709 RESID 533 (L): CB 40.910 40.910 41.380 -0.470 RESID 533 (L): H 7.914 7.914 8.360 -0.446 RESID 534 (Q): N 118.297 118.297 118.581 -0.284 RESID 534 (Q): HA 4.063 4.063 3.857 0.206 RESID 534 (Q): C 178.342 178.342 178.269 0.073 RESID 534 (Q): CA 58.353 58.353 58.788 -0.435 RESID 534 (Q): CB 28.372 28.372 27.920 0.452 RESID 534 (Q): H 8.500 8.500 7.976 0.524 RESID 535 (A): N 122.656 122.656 121.609 1.047 RESID 535 (A): HA 4.228 4.228 4.227 0.001 RESID 535 (A): C 180.402 180.402 179.525 0.877 RESID 535 (A): CA 54.676 54.676 54.086 0.590 RESID 535 (A): CB 18.251 18.251 18.271 -0.021 RESID 535 (A): H 7.927 7.927 8.451 -0.524 RESID 536 (R): N 118.026 118.026 117.290 0.736 RESID 536 (R): HA 4.222 4.222 4.337 -0.115 RESID 536 (R): C 178.212 178.212 177.357 0.855 RESID 536 (R): CA 57.615 57.615 56.937 0.678 RESID 536 (R): CB 28.892 28.892 30.096 -1.204 RESID 536 (R): H 7.999 7.999 7.815 0.184 RESID 537 (K): N 121.601 121.601 117.756 3.845 RESID 537 (K): HA 3.203 3.203 4.054 -0.851 RESID 537 (K): C 177.673 177.673 177.110 0.563 RESID 537 (K): CA 58.975 58.975 56.515 2.460 RESID 537 (K): CB 32.123 32.123 31.877 0.246 RESID 537 (K): H 8.030 8.030 7.424 0.606 RESID 538 (A): N 121.203 121.203 121.926 -0.723 RESID 538 (A): HA 4.118 4.118 4.204 -0.086 RESID 538 (A): C 180.306 180.306 179.839 0.467 RESID 538 (A): CA 54.621 54.621 54.620 0.001 RESID 538 (A): CB 18.087 18.087 18.538 -0.451 RESID 538 (A): H 8.129 8.129 7.322 0.807 RESID 539 (M): N 117.981 117.981 117.436 0.545 RESID 539 (M): HA 4.247 4.247 4.236 0.011 RESID 539 (M): C 177.675 177.675 178.430 -0.755 RESID 539 (M): CA 57.837 57.837 58.267 -0.430 RESID 539 (M): CB 32.607 32.607 32.382 0.225 RESID 539 (M): H 7.821 7.821 8.214 -0.393 RESID 540 (W): N 122.038 122.038 121.017 1.021 RESID 540 (W): HA 4.392 4.392 4.418 -0.026 RESID 540 (W): C 177.624 177.624 177.273 0.351 RESID 540 (W): CA 60.142 60.142 60.596 -0.454 RESID 540 (W): CB 28.595 28.595 28.649 -0.055 RESID 540 (W): H 7.884 7.884 8.041 -0.157 RESID 541 (R): N 119.798 119.798 118.961 0.837 RESID 541 (R): HA 3.493 3.493 4.105 -0.612 RESID 541 (R): C 177.930 177.930 177.559 0.371 RESID 541 (R): CA 58.114 58.114 58.593 -0.479 RESID 541 (R): CB 30.185 30.185 30.320 -0.135 RESID 541 (R): H 8.418 8.418 8.001 0.417 RESID 542 (K): N 119.514 119.514 118.898 0.616 RESID 542 (K): HA 4.062 4.062 4.111 -0.049 RESID 542 (K): C 178.340 178.340 177.627 0.713 RESID 542 (K): CA 58.531 58.531 58.398 0.133 RESID 542 (K): CB 32.362 32.362 32.102 0.260 RESID 542 (K): H 7.761 7.761 7.753 0.008 RESID 543 (E): N 119.434 119.434 118.352 1.082 RESID 543 (E): HA 4.037 4.037 4.138 -0.101 RESID 543 (E): C 178.129 178.129 177.255 0.874 RESID 543 (E): CA 58.090 58.090 57.994 0.096 RESID 543 (E): CB 29.169 29.169 29.441 -0.272 RESID 543 (E): H 7.951 7.951 7.510 0.442 RESID 544 (Q): N 118.371 118.371 117.918 0.453 RESID 544 (Q): HA 3.836 3.836 4.129 -0.293 RESID 544 (Q): C 177.303 177.303 176.684 0.619 RESID 544 (Q): CA 57.026 57.026 56.360 0.666 RESID 544 (Q): CB 28.677 28.677 28.922 -0.245 RESID 544 (Q): H 8.034 8.034 7.393 0.641 N HA C CA CB H RESID 388 (S): 2.028 -0.113 -0.274 0.041 0.479 -0.046 RESID 389 (S): 1.229 -0.115 0.964 1.128 0.118 0.492 RESID 390 (S): -0.583 0.219 -0.705 -0.511 0.610 0.621 RESID 391 (E): -3.500 0.047 -0.116 1.080 0.242 -0.056 RESID 392 (Q): 1.785 0.250 -0.302 -1.013 0.504 -0.037 RESID 393 (K): 0.649 -0.235 -1.473 0.053 0.840 -0.125 RESID 394 (F): -1.860 -0.136 0.924 -0.863 -0.153 -0.682 RESID 395 (Y): 5.604 0.092 0.877 2.242 0.323 0.787 RESID 396 (N): 0.121 -0.182 2.063 2.249 -2.490 -0.075 RESID 397 (F): -3.870 0.822 -1.107 -1.191 0.892 -0.088 RESID 398 (V): -3.301 0.221 -1.580 -2.907 0.606 -0.424 RESID 399 (I): -2.050 0.471 -1.196 -1.061 2.006 0.306 RESID 400 (L): 0.897 1.111 0.721 -0.085 3.040 1.027 RESID 401 (H): -6.115 1.135 0.935 -0.471 2.406 -0.642 RESID 402 (A): 4.776 -0.384 3.367 1.663 -1.566 0.377 RESID 403 (R): 8.534 0.069 1.853 1.725 -0.523 1.438 RESID 404 (A): 0.486 -0.216 0.854 1.604 0.391 0.828 RESID 405 (D): -5.178 0.077 1.199 -0.047 2.318 -0.964 RESID 406 (E): -0.001 -0.881 -0.773 0.326 -0.122 -0.274 RESID 407 (H): -2.419 0.045 0.353 0.419 -0.103 -0.009 RESID 408 (I): 0.166 0.130 -1.070 1.060 0.865 0.095 RESID 409 (A): -2.035 -0.224 -0.760 0.591 -0.028 0.381 RESID 410 (L): -1.020 -0.154 -0.268 0.400 0.074 -0.381 RESID 411 (R): 2.219 -0.180 1.521 1.093 -1.363 -0.516 RESID 412 (V): -0.223 -0.579 -0.008 2.465 -0.502 0.707 RESID 413 (R): 0.510 -0.320 -1.797 0.993 0.296 0.034 RESID 414 (E): -1.754 -0.422 0.942 0.111 -0.114 0.006 RESID 415 (K): 2.967 0.117 -1.018 0.536 1.166 0.670 RESID 416 (L): -0.424 -0.221 0.621 0.055 -0.384 -0.064 RESID 417 (E): -0.476 0.245 3.364 -0.135 -0.506 0.074 RESID 418 (A): 3.996 0.109 0.646 0.511 -0.996 1.099 RESID 419 (L): 1.170 0.384 -1.449 -1.950 -0.480 0.011 RESID 420 (G): 2.268 ----- -0.202 0.047 ----- -0.376 RESID 421 (V): -0.746 0.221 ----- -1.017 -1.150 -0.091 RESID 422 (P): ----- -0.015 -0.233 0.107 0.049 ----- RESID 423 (D): -5.627 0.074 -2.398 -0.854 -1.813 0.250 RESID 424 (G): -3.630 ----- 1.367 -1.907 ----- 0.311 RESID 425 (A): -1.819 0.453 1.836 -0.717 3.195 0.446 RESID 426 (T): -0.590 0.288 0.055 -0.290 -1.134 0.314 RESID 427 (F): -2.171 -0.390 -1.839 1.452 -0.876 0.703 RESID 428 (C): 2.373 -1.422 -0.989 -0.582 -3.828 -0.842 RESID 429 (E): 5.649 -0.264 -1.178 -1.619 -0.442 -0.243 RESID 430 (D): -1.464 -0.176 0.244 -0.200 -0.157 -0.838 RESID 431 (F): 0.612 -0.104 -0.139 0.282 0.329 -0.263 RESID 432 (Q): 3.527 0.032 -0.760 0.179 0.350 0.181 RESID 433 (V): 2.129 0.067 -1.180 0.880 -0.307 0.303 RESID 434 (H): 3.921 0.559 -0.977 -2.611 -0.310 0.208 RESID 435 (G): 3.163 ----- 1.237 -0.054 ----- 0.701 RESID 436 (R): 0.677 -0.470 1.110 2.297 0.520 0.237 RESID 437 (G): 2.599 ----- -0.199 0.405 ----- 0.214 RESID 438 (E): -0.266 0.076 0.261 -0.484 0.615 -0.361 RESID 439 (L): 4.992 -0.270 0.222 1.570 -0.847 0.856 RESID 440 (S): 0.740 0.069 0.176 -0.503 0.976 0.521 RESID 441 (C): ----- -0.915 ----- -2.919 ----- ----- RESID 442 (L): ----- -0.954 -0.591 -0.610 -0.764 ----- RESID 443 (Q): 0.397 -0.587 -0.409 0.898 0.578 0.183 RESID 444 (D): -2.456 -0.272 1.556 1.022 1.147 -1.260 RESID 445 (A): 0.568 0.359 0.681 2.122 -1.450 0.213 RESID 446 (I): 0.392 -0.523 2.212 1.867 -1.185 0.278 RESID 447 (D): -0.462 -0.269 0.063 0.859 -1.246 1.120 RESID 448 (H): -4.774 -0.008 -2.945 -1.119 -1.609 -0.746 RESID 449 (S): -0.474 0.308 0.202 0.471 0.237 -0.596 RESID 450 (A): -2.517 -0.066 -0.410 0.014 -0.120 -0.610 RESID 451 (F): -2.299 0.236 -0.136 2.138 1.906 -0.802 RESID 452 (I): 0.868 0.290 -0.955 -1.989 0.722 0.700 RESID 453 (I): 0.237 0.427 0.012 -1.048 -1.650 1.380 RESID 454 (L): -1.953 -0.127 -1.742 -0.765 0.242 -0.663 RESID 455 (L): -1.986 0.021 -2.330 0.541 -0.287 -0.555 RESID 456 (L): -1.877 -0.435 -1.171 1.141 1.025 -0.211 RESID 457 (T): 0.251 -0.119 0.712 -0.333 0.399 -0.870 RESID 458 (S): -3.369 0.174 -0.735 0.069 0.084 0.370 RESID 459 (N): -0.884 0.034 -0.547 -0.823 0.186 0.569 RESID 460 (F): 4.430 -0.096 0.120 0.994 0.524 -0.271 RESID 461 (D): ----- 0.025 0.345 -0.627 -3.678 ----- RESID 462 (C): 5.177 -0.757 -1.010 2.622 -1.076 -0.203 RESID 463 (R): -0.552 -0.146 0.500 0.563 0.618 -0.261 RESID 464 (L): 1.738 -0.093 1.277 -0.549 0.392 -0.028 RESID 465 (S): -2.148 0.127 -0.185 0.789 0.503 0.202 RESID 466 (L): -1.254 -0.095 0.865 0.958 0.993 0.230 RESID 467 (H): -0.736 -0.195 0.010 1.010 -2.061 -0.370 RESID 468 (Q): -1.436 0.119 1.481 0.189 -0.457 0.009 RESID 469 (V): 0.584 -0.126 0.062 0.867 0.425 0.354 RESID 470 (N): 1.051 0.092 0.499 0.123 -0.172 0.820 RESID 471 (Q): -0.749 0.027 0.168 0.167 0.397 0.405 RESID 472 (A): -0.125 0.327 0.358 -0.651 0.244 -0.422 RESID 473 (M): -1.572 0.013 -1.909 -0.997 0.195 0.059 RESID 474 (M): 0.634 0.262 -1.489 -1.593 0.548 -0.253 RESID 475 (S): -3.241 0.077 -1.195 -1.500 -0.145 -0.546 RESID 476 (N): 0.298 -0.182 0.448 1.285 0.913 -0.371 RESID 477 (L): 1.896 0.061 -0.210 -0.797 -0.067 0.603 RESID 478 (T): -0.444 0.234 -0.598 -0.180 0.572 -0.154 RESID 479 (R): 1.984 -0.082 -1.542 -1.406 -0.269 0.226 RESID 480 (Q): 5.788 -0.194 -0.413 1.035 -0.434 0.661 RESID 481 (G): -1.623 ----- -1.638 -1.105 ----- 0.655 RESID 482 (S): -0.205 -0.037 ----- 0.753 -1.134 -0.749 RESID 483 (P): ----- -0.015 0.293 1.044 -0.003 ----- RESID 484 (D): 0.572 0.197 0.899 1.050 1.249 -0.041 RESID 485 (C): 0.684 0.724 -2.005 2.657 -0.743 0.555 RESID 486 (V): -1.378 0.610 -0.173 -0.194 0.718 0.404 RESID 487 (I): -0.094 0.306 ----- -0.059 2.510 0.703 RESID 488 (P): ----- -0.325 -2.325 0.687 2.235 ----- RESID 489 (F): 2.148 0.587 -0.845 -1.889 2.080 0.352 RESID 490 (L): 8.495 0.132 -1.180 -0.888 -1.302 0.776 RESID 491 (P): ----- 0.555 0.299 -0.382 -0.229 ----- RESID 492 (L): -2.041 -1.177 0.143 -0.449 0.548 -0.413 RESID 493 (E): -1.434 -0.325 0.407 1.632 -0.450 1.741 RESID 494 (S): 2.768 -0.084 -0.286 -0.794 -1.014 0.390 RESID 495 (S): 2.082 -0.026 ----- -0.093 -0.683 0.521 RESID 496 (P): ----- -0.360 -0.369 0.231 -0.526 ----- RESID 497 (A): -2.835 0.104 -0.245 -0.982 0.261 -0.269 RESID 498 (Q): 0.050 0.087 0.121 -0.555 0.857 -0.510 RESID 499 (L): 0.970 -0.142 0.168 0.692 -1.401 -0.378 RESID 500 (S): 3.290 0.132 0.807 -0.033 0.221 0.108 RESID 501 (S): 4.008 -0.185 1.100 1.105 -0.631 0.450 RESID 502 (D): -1.225 -0.079 -0.393 -0.533 0.683 0.197 RESID 503 (T): 1.120 -0.131 -0.624 0.676 0.195 -0.407 RESID 504 (A): -0.376 -0.324 0.748 0.621 -0.317 0.855 RESID 505 (S): -2.197 -0.100 0.699 0.098 -0.436 0.069 RESID 506 (L): 0.924 0.046 0.364 -0.437 0.153 -0.339 RESID 507 (L): 3.013 -0.334 0.892 0.702 -0.506 -0.016 RESID 508 (S): -1.119 -0.198 0.215 0.963 0.656 -0.062 RESID 509 (G): -3.587 ----- -0.440 0.311 ----- 0.724 RESID 510 (L): -1.607 0.174 0.765 -0.614 -0.127 0.311 RESID 511 (V): 3.857 -0.338 -0.199 2.187 -0.256 0.572 RESID 512 (R): -4.546 0.336 0.753 -1.522 1.880 -0.342 RESID 513 (L): -4.714 0.257 -0.835 0.102 0.953 -0.114 RESID 514 (D): 1.915 0.259 0.623 -0.712 -2.794 0.957 RESID 515 (E): 5.019 -1.311 -0.199 -1.123 0.591 0.578 RESID 516 (H): -2.135 -0.689 0.883 2.553 -1.384 0.916 RESID 517 (S): -3.858 -0.382 2.092 2.011 -0.054 0.056 RESID 518 (Q): 0.180 -0.047 1.110 0.799 0.346 0.118 RESID 519 (I): -6.540 0.492 -1.304 -0.505 -1.639 0.196 RESID 520 (F): -1.577 0.082 -0.523 1.581 1.491 -1.216 RESID 521 (A): -3.369 0.298 1.003 0.961 -0.072 0.696 RESID 522 (R): 1.625 -0.062 0.323 0.297 0.050 -0.654 RESID 523 (K): 0.750 -0.220 2.111 0.928 -0.828 0.422 RESID 524 (V): 3.293 -0.797 0.483 3.701 0.236 -0.009 RESID 525 (A): 1.914 -0.280 2.141 1.061 -0.597 -0.389 RESID 526 (N): -2.284 -0.326 -0.467 -0.209 -0.003 0.209 RESID 527 (T): 1.113 -0.573 -0.262 1.817 -0.377 -0.020 RESID 528 (F): -3.075 -0.333 -0.313 0.124 1.006 -0.591 RESID 529 (K): -3.022 0.263 0.289 -0.838 1.137 -0.199 RESID 530 (P): ----- 0.018 1.197 0.539 0.374 ----- RESID 531 (H): 0.605 -0.015 1.695 1.236 0.416 0.638 RESID 532 (R): 1.416 -0.081 0.902 1.171 -0.385 0.402 RESID 533 (L): -1.032 0.183 -0.329 -0.709 -0.470 -0.446 RESID 534 (Q): -0.284 0.206 0.073 -0.435 0.452 0.524 RESID 535 (A): 1.047 0.001 0.877 0.590 -0.021 -0.524 RESID 536 (R): 0.736 -0.115 0.855 0.678 -1.204 0.184 RESID 537 (K): 3.845 -0.851 0.563 2.460 0.246 0.606 RESID 538 (A): -0.723 -0.086 0.467 0.001 -0.451 0.807 RESID 539 (M): 0.545 0.011 -0.755 -0.430 0.225 -0.393 RESID 540 (W): 1.021 -0.026 0.351 -0.454 -0.055 -0.157 RESID 541 (R): 0.837 -0.612 0.371 -0.479 -0.135 0.417 RESID 542 (K): 0.616 -0.049 0.713 0.133 0.260 0.008 RESID 543 (E): 1.082 -0.101 0.874 0.096 -0.272 0.442 RESID 544 (Q): 0.453 -0.293 0.619 0.666 -0.245 0.641 DATA CS_STAT_INFO N RMS: 2.678 ppm Count: 149 Average Difference: -0.129 +/- 2.684 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 164 Average Difference: 0.051 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 153 Average Difference: -0.056 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 158 Average Difference: -0.208 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 151 Average Difference: -0.000 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 149 Average Difference: -0.111 +/- 0.540 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 122.640 1.506 RESID 387 (E): HA 4.439 4.439 4.754 -0.315 RESID 387 (E): C 176.100 176.100 176.124 -0.024 RESID 387 (E): CA 56.420 56.420 56.331 0.089 RESID 387 (E): CB 30.366 30.366 30.090 0.276 RESID 387 (E): H 8.902 8.902 8.620 0.282 RESID 388 (S): N 117.607 117.607 118.349 -0.742 RESID 388 (S): HA 4.503 4.503 4.480 0.023 RESID 388 (S): C 174.684 174.684 174.443 0.241 RESID 388 (S): CA 58.374 58.374 58.805 -0.431 RESID 388 (S): CB 63.849 63.849 63.504 0.345 RESID 388 (S): H 8.613 8.613 8.720 -0.107 RESID 389 (S): N 117.752 117.752 114.388 3.364 RESID 389 (S): HA 4.511 4.511 4.678 -0.167 RESID 389 (S): C 174.805 174.805 174.320 0.485 RESID 389 (S): CA 58.504 58.504 58.107 0.397 RESID 389 (S): CB 63.758 63.758 63.172 0.586 RESID 389 (S): H 8.508 8.508 7.864 0.644 RESID 390 (S): N 117.479 117.479 117.067 0.412 RESID 390 (S): HA 4.469 4.469 4.546 -0.077 RESID 390 (S): C 174.484 174.484 173.918 0.566 RESID 390 (S): CA 58.619 58.619 57.769 0.850 RESID 390 (S): CB 63.764 63.764 63.453 0.311 RESID 390 (S): H 8.398 8.398 7.864 0.534 RESID 391 (E): N 122.274 122.274 120.289 1.985 RESID 391 (E): HA 4.309 4.309 4.145 0.164 RESID 391 (E): C 176.260 176.260 175.097 1.163 RESID 391 (E): CA 56.530 56.530 56.642 -0.112 RESID 391 (E): CB 30.322 30.322 30.092 0.230 RESID 391 (E): H 8.305 8.305 8.127 0.178 RESID 392 (Q): N 121.310 121.310 118.612 2.698 RESID 392 (Q): HA 4.315 4.315 4.213 0.102 RESID 392 (Q): C 175.092 175.092 174.335 0.757 RESID 392 (Q): CA 55.606 55.606 54.273 1.333 RESID 392 (Q): CB 29.730 29.730 31.642 -1.912 RESID 392 (Q): H 8.355 8.355 7.514 0.841 RESID 393 (K): N 123.136 123.136 121.729 1.407 RESID 393 (K): HA 4.156 4.156 3.843 0.313 RESID 393 (K): C 173.491 173.491 175.984 -2.493 RESID 393 (K): CA 55.798 55.798 56.005 -0.207 RESID 393 (K): CB 33.717 33.717 32.862 0.855 RESID 393 (K): H 8.124 8.124 8.056 0.068 RESID 394 (F): N 121.590 121.590 120.668 0.922 RESID 394 (F): HA 4.305 4.305 4.138 0.167 RESID 394 (F): C 174.274 174.274 175.073 -0.799 RESID 394 (F): CA 56.506 56.506 59.062 -2.556 RESID 394 (F): CB 41.095 41.095 37.472 3.623 RESID 394 (F): H 7.698 7.698 8.394 -0.696 RESID 395 (Y): N 125.520 125.520 123.078 2.442 RESID 395 (Y): HA 4.599 4.599 4.651 -0.052 RESID 395 (Y): C 175.771 175.771 176.035 -0.264 RESID 395 (Y): CA 56.834 56.834 55.914 0.920 RESID 395 (Y): CB 39.240 39.240 40.273 -1.033 RESID 395 (Y): H 8.392 8.392 7.643 0.749 RESID 396 (N): N 119.959 119.959 118.953 1.006 RESID 396 (N): HA 4.844 4.844 4.908 -0.064 RESID 396 (N): C 175.695 175.695 173.218 2.477 RESID 396 (N): CA 55.267 55.267 53.444 1.823 RESID 396 (N): CB 38.726 38.726 41.243 -2.518 RESID 396 (N): H 8.698 8.698 8.581 0.117 RESID 397 (F): N 108.003 108.003 112.158 -4.155 RESID 397 (F): HA 5.835 5.835 5.155 0.680 RESID 397 (F): C 171.769 171.769 172.630 -0.861 RESID 397 (F): CA 55.640 55.640 56.625 -0.985 RESID 397 (F): CB 41.175 41.175 40.786 0.389 RESID 397 (F): H 6.945 6.945 7.091 -0.146 RESID 398 (V): N 116.859 116.859 120.943 -4.084 RESID 398 (V): HA 4.632 4.632 4.225 0.407 RESID 398 (V): C 173.392 173.392 174.562 -1.170 RESID 398 (V): CA 58.524 58.524 60.204 -1.680 RESID 398 (V): CB 34.191 34.191 33.361 0.830 RESID 398 (V): H 8.248 8.248 8.481 -0.233 RESID 399 (I): N 126.593 126.593 131.271 -4.678 RESID 399 (I): HA 4.669 4.669 4.478 0.191 RESID 399 (I): C 174.745 174.745 175.884 -1.139 RESID 399 (I): CA 60.413 60.413 60.899 -0.486 RESID 399 (I): CB 39.068 39.068 37.365 1.703 RESID 399 (I): H 8.813 8.813 8.445 0.368 RESID 400 (L): N 131.458 131.458 129.467 1.991 RESID 400 (L): HA 5.461 5.461 4.429 1.032 RESID 400 (L): C 175.546 175.546 175.289 0.257 RESID 400 (L): CA 54.141 54.141 54.977 -0.836 RESID 400 (L): CB 42.434 42.434 42.205 0.229 RESID 400 (L): H 9.646 9.646 8.971 0.675 RESID 401 (H): N 115.280 115.280 117.239 -1.959 RESID 401 (H): HA 5.315 5.315 3.617 1.698 RESID 401 (H): C 173.824 173.824 172.697 1.127 RESID 401 (H): CA 53.036 53.036 54.247 -1.211 RESID 401 (H): CB 34.520 34.520 31.282 3.238 RESID 401 (H): H 7.941 7.941 7.598 0.343 RESID 402 (A): N 124.127 124.127 120.992 3.135 RESID 402 (A): HA 4.716 4.716 4.805 -0.089 RESID 402 (A): C 181.612 181.612 177.908 3.704 RESID 402 (A): CA 51.171 51.171 51.088 0.083 RESID 402 (A): CB 19.500 19.500 20.758 -1.258 RESID 402 (A): H 9.537 9.537 8.917 0.620 RESID 403 (R): N 131.985 131.985 118.742 13.243 RESID 403 (R): HA 4.060 4.060 4.244 -0.184 RESID 403 (R): C 178.742 178.742 176.889 1.853 RESID 403 (R): CA 60.863 60.863 58.382 2.481 RESID 403 (R): CB 29.463 29.463 29.799 -0.336 RESID 403 (R): H 10.351 10.351 9.007 1.344 RESID 404 (A): N 119.191 119.191 119.413 -0.222 RESID 404 (A): HA 4.234 4.234 4.496 -0.262 RESID 404 (A): C 177.719 177.719 176.805 0.914 RESID 404 (A): CA 54.034 54.034 52.506 1.528 RESID 404 (A): CB 18.781 18.781 18.364 0.417 RESID 404 (A): H 8.993 8.993 8.207 0.786 RESID 405 (D): N 113.590 113.590 118.072 -4.482 RESID 405 (D): HA 4.993 4.993 4.890 0.103 RESID 405 (D): C 176.722 176.722 175.913 0.809 RESID 405 (D): CA 53.385 53.385 54.150 -0.765 RESID 405 (D): CB 42.861 42.861 41.649 1.212 RESID 405 (D): H 7.682 7.682 8.405 -0.723 RESID 406 (E): N 122.708 122.708 121.874 0.834 RESID 406 (E): HA 3.070 3.070 3.803 -0.733 RESID 406 (E): C 176.516 176.516 177.486 -0.970 RESID 406 (E): CA 60.631 60.631 60.388 0.243 RESID 406 (E): CB 29.773 29.773 29.890 -0.117 RESID 406 (E): H 7.718 7.718 8.193 -0.475 RESID 407 (H): N 114.383 114.383 117.021 -2.638 RESID 407 (H): HA 4.240 4.240 4.219 0.021 RESID 407 (H): C 177.423 177.423 177.208 0.215 RESID 407 (H): CA 59.169 59.169 58.577 0.592 RESID 407 (H): CB 27.784 27.784 28.015 -0.231 RESID 407 (H): H 8.968 8.968 8.888 0.080 RESID 408 (I): N 120.740 120.740 119.313 1.427 RESID 408 (I): HA 3.497 3.497 3.259 0.238 RESID 408 (I): C 176.712 176.712 177.255 -0.543 RESID 408 (I): CA 64.645 64.645 63.935 0.710 RESID 408 (I): CB 38.068 38.068 37.266 0.802 RESID 408 (I): H 6.892 6.892 7.231 -0.339 RESID 409 (A): N 120.791 120.791 121.436 -0.645 RESID 409 (A): HA 3.476 3.476 3.716 -0.240 RESID 409 (A): C 178.342 178.342 179.238 -0.896 RESID 409 (A): CA 55.587 55.587 54.759 0.828 RESID 409 (A): CB 17.885 17.885 18.234 -0.349 RESID 409 (A): H 7.699 7.699 7.625 0.074 RESID 410 (L): N 115.828 115.828 117.847 -2.019 RESID 410 (L): HA 3.834 3.834 4.025 -0.191 RESID 410 (L): C 178.629 178.629 179.017 -0.388 RESID 410 (L): CA 57.982 57.982 57.612 0.370 RESID 410 (L): CB 41.298 41.298 41.274 0.024 RESID 410 (L): H 7.881 7.881 8.315 -0.434 RESID 411 (R): N 121.230 121.230 119.072 2.158 RESID 411 (R): HA 3.942 3.942 4.188 -0.246 RESID 411 (R): C 179.847 179.847 178.164 1.683 RESID 411 (R): CA 59.838 59.838 58.553 1.285 RESID 411 (R): CB 28.825 28.825 30.211 -1.386 RESID 411 (R): H 7.399 7.399 7.993 -0.594 RESID 412 (V): N 120.426 120.426 120.738 -0.312 RESID 412 (V): HA 3.306 3.306 3.944 -0.638 RESID 412 (V): C 176.961 176.961 177.382 -0.421 RESID 412 (V): CA 67.037 67.037 64.413 2.624 RESID 412 (V): CB 31.334 31.334 31.751 -0.417 RESID 412 (V): H 8.680 8.680 8.057 0.623 RESID 413 (R): N 120.592 120.592 119.015 1.577 RESID 413 (R): HA 3.837 3.837 4.022 -0.185 RESID 413 (R): C 177.859 177.859 179.423 -1.564 RESID 413 (R): CA 60.723 60.723 60.099 0.624 RESID 413 (R): CB 29.767 29.767 29.530 0.237 RESID 413 (R): H 8.419 8.419 8.193 0.226 RESID 414 (E): N 116.197 116.197 118.375 -2.178 RESID 414 (E): HA 4.001 4.001 4.202 -0.201 RESID 414 (E): C 178.769 178.769 178.478 0.291 RESID 414 (E): CA 59.263 59.263 58.907 0.356 RESID 414 (E): CB 29.323 29.323 29.364 -0.041 RESID 414 (E): H 7.851 7.851 8.001 -0.150 RESID 415 (K): N 122.677 122.677 120.384 2.293 RESID 415 (K): HA 4.190 4.190 4.129 0.061 RESID 415 (K): C 178.257 178.257 179.211 -0.954 RESID 415 (K): CA 59.027 59.027 58.992 0.035 RESID 415 (K): CB 32.981 32.981 32.347 0.634 RESID 415 (K): H 8.252 8.252 7.624 0.628 RESID 416 (L): N 118.059 118.059 118.653 -0.594 RESID 416 (L): HA 3.821 3.821 4.188 -0.367 RESID 416 (L): C 179.178 179.178 178.035 1.143 RESID 416 (L): CA 58.437 58.437 57.727 0.710 RESID 416 (L): CB 41.014 41.014 41.943 -0.929 RESID 416 (L): H 8.532 8.532 8.396 0.136 RESID 417 (E): N 118.026 118.026 118.107 -0.081 RESID 417 (E): HA 4.326 4.326 4.386 -0.060 RESID 417 (E): C 181.541 181.541 177.018 4.523 RESID 417 (E): CA 59.090 59.090 57.971 1.119 RESID 417 (E): CB 28.687 28.687 29.586 -0.899 RESID 417 (E): H 8.027 8.027 8.266 -0.239 RESID 418 (A): N 124.542 124.542 120.442 4.100 RESID 418 (A): HA 4.220 4.220 4.337 -0.117 RESID 418 (A): C 179.875 179.875 177.303 2.572 RESID 418 (A): CA 54.715 54.715 53.393 1.322 RESID 418 (A): CB 17.771 17.771 19.058 -1.287 RESID 418 (A): H 8.332 8.332 7.381 0.951 RESID 419 (L): N 118.734 118.734 116.654 2.080 RESID 419 (L): HA 4.334 4.334 4.665 -0.331 RESID 419 (L): C 176.606 176.606 177.862 -1.256 RESID 419 (L): CA 55.011 55.011 55.609 -0.598 RESID 419 (L): CB 41.788 41.788 43.536 -1.748 RESID 419 (L): H 7.810 7.810 7.653 0.157 RESID 420 (G): N 105.310 105.310 105.642 -0.332 RESID 420 (G): C 173.651 173.651 173.918 -0.267 RESID 420 (G): CA 45.299 45.299 45.730 -0.431 RESID 420 (G): H 7.686 7.686 8.105 -0.419 RESID 421 (V): N 123.290 123.290 124.440 -1.150 RESID 421 (V): HA 4.430 4.430 4.136 0.294 RESID 421 (V): CA 59.185 59.185 61.066 -1.881 RESID 421 (V): CB 30.438 30.438 32.338 -1.900 RESID 421 (V): H 8.047 8.047 8.225 -0.178 RESID 422 (P): HA 4.546 4.546 4.780 -0.234 RESID 422 (P): C 176.327 176.327 176.842 -0.515 RESID 422 (P): CA 62.616 62.616 62.574 0.042 RESID 422 (P): CB 33.257 33.257 32.928 0.329 RESID 423 (D): N 112.147 112.147 116.608 -4.461 RESID 423 (D): HA 4.371 4.371 4.551 -0.180 RESID 423 (D): C 175.129 175.129 177.361 -2.232 RESID 423 (D): CA 55.186 55.186 55.185 0.001 RESID 423 (D): CB 38.969 38.969 40.617 -1.648 RESID 423 (D): H 8.587 8.587 8.385 0.202 RESID 424 (G): N 106.024 106.024 108.796 -2.772 RESID 424 (G): C 173.482 173.482 172.408 1.074 RESID 424 (G): CA 42.862 42.862 44.998 -2.136 RESID 424 (G): H 8.351 8.351 7.957 0.394 RESID 425 (A): N 118.974 118.974 123.022 -4.048 RESID 425 (A): HA 4.432 4.432 4.153 0.279 RESID 425 (A): C 176.170 176.170 174.731 1.439 RESID 425 (A): CA 50.699 50.699 51.559 -0.860 RESID 425 (A): CB 21.805 21.805 18.549 3.256 RESID 425 (A): H 7.132 7.132 6.899 0.233 RESID 426 (T): N 109.481 109.481 111.739 -2.258 RESID 426 (T): HA 5.010 5.010 4.632 0.378 RESID 426 (T): C 172.577 172.577 172.549 0.028 RESID 426 (T): CA 60.184 60.184 61.718 -1.534 RESID 426 (T): CB 70.135 70.135 71.291 -1.156 RESID 426 (T): H 8.235 8.235 8.086 0.149 RESID 427 (F): N 120.512 120.512 123.001 -2.489 RESID 427 (F): HA 4.470 4.470 4.814 -0.344 RESID 427 (F): C 171.194 171.194 175.248 -4.054 RESID 427 (F): CA 58.832 58.832 54.952 3.881 RESID 427 (F): CB 42.270 42.270 39.683 2.587 RESID 427 (F): H 9.062 9.062 8.555 0.507 RESID 428 (C): N 127.207 127.207 124.313 2.894 RESID 428 (C): HA 3.662 3.662 3.871 -0.209 RESID 428 (C): C 173.340 173.340 174.524 -1.184 RESID 428 (C): CA 56.585 56.585 59.458 -2.873 RESID 428 (C): CB 27.599 27.599 26.753 0.847 RESID 428 (C): H 7.581 7.581 8.824 -1.243 RESID 429 (E): N 127.820 127.820 124.104 3.716 RESID 429 (E): HA 4.118 4.118 4.110 0.008 RESID 429 (E): C 174.812 174.812 175.152 -0.340 RESID 429 (E): CA 56.700 56.700 57.643 -0.943 RESID 429 (E): CB 29.864 29.864 30.340 -0.476 RESID 429 (E): H 8.567 8.567 8.105 0.462 RESID 430 (D): N 119.497 119.497 126.495 -6.998 RESID 430 (D): HA 4.537 4.537 4.821 -0.284 RESID 430 (D): C 175.805 175.805 176.382 -0.577 RESID 430 (D): CA 53.841 53.841 53.131 0.710 RESID 430 (D): CB 41.126 41.126 43.510 -2.384 RESID 430 (D): H 8.105 8.105 8.453 -0.348 RESID 431 (F): N 119.730 119.730 121.369 -1.639 RESID 431 (F): HA 4.534 4.534 4.743 -0.209 RESID 431 (F): C 174.990 174.990 175.438 -0.448 RESID 431 (F): CA 57.977 57.977 57.876 0.101 RESID 431 (F): CB 39.428 39.428 39.531 -0.103 RESID 431 (F): H 7.766 7.766 8.485 -0.719 RESID 432 (Q): N 120.736 120.736 118.877 1.859 RESID 432 (Q): HA 4.277 4.277 3.854 0.423 RESID 432 (Q): C 175.457 175.457 175.544 -0.087 RESID 432 (Q): CA 55.952 55.952 56.906 -0.954 RESID 432 (Q): CB 29.511 29.511 28.808 0.703 RESID 432 (Q): H 8.176 8.176 8.244 -0.068 RESID 433 (V): N 120.168 120.168 115.089 5.079 RESID 433 (V): HA 4.023 4.023 4.333 -0.310 RESID 433 (V): C 175.658 175.658 175.965 -0.307 RESID 433 (V): CA 62.211 62.211 59.518 2.693 RESID 433 (V): CB 32.768 32.768 33.521 -0.753 RESID 433 (V): H 7.872 7.872 7.181 0.691 RESID 434 (H): N 122.265 122.265 119.668 2.597 RESID 434 (H): HA 4.768 4.768 4.293 0.475 RESID 434 (H): C 174.796 174.796 175.786 -0.990 RESID 434 (H): CA 55.152 55.152 57.499 -2.348 RESID 434 (H): CB 29.481 29.481 29.593 -0.112 RESID 434 (H): H 8.643 8.643 8.322 0.321 RESID 435 (G): N 110.149 110.149 106.572 3.577 RESID 435 (G): C 173.889 173.889 175.459 -1.570 RESID 435 (G): CA 45.142 45.142 45.128 0.014 RESID 435 (G): H 8.512 8.512 7.842 0.670 RESID 436 (R): N 120.632 120.632 121.954 -1.322 RESID 436 (R): HA 4.335 4.335 4.432 -0.097 RESID 436 (R): C 177.201 177.201 176.294 0.907 RESID 436 (R): CA 56.625 56.625 56.154 0.471 RESID 436 (R): CB 30.504 30.504 30.062 0.442 RESID 436 (R): H 8.427 8.427 8.050 0.377 RESID 437 (G): N 110.952 110.952 104.872 6.080 RESID 437 (G): C 174.365 174.365 174.748 -0.383 RESID 437 (G): CA 45.410 45.410 45.144 0.266 RESID 437 (G): H 8.701 8.701 8.031 0.670 RESID 438 (E): N 120.045 120.045 120.192 -0.147 RESID 438 (E): HA 4.304 4.304 4.406 -0.102 RESID 438 (E): C 176.796 176.796 177.140 -0.344 RESID 438 (E): CA 57.056 57.056 57.629 -0.573 RESID 438 (E): CB 30.216 30.216 30.756 -0.541 RESID 438 (E): H 8.247 8.247 7.670 0.577 RESID 439 (L): N 120.676 120.676 116.849 3.827 RESID 439 (L): HA 4.421 4.421 4.678 -0.257 RESID 439 (L): C 177.683 177.683 175.885 1.798 RESID 439 (L): CA 54.883 54.883 53.124 1.759 RESID 439 (L): CB 42.792 42.792 42.607 0.185 RESID 439 (L): H 8.301 8.301 7.392 0.909 RESID 440 (S): N 116.137 116.137 115.364 0.773 RESID 440 (S): HA 4.330 4.330 4.442 -0.112 RESID 440 (S): C 174.741 174.741 174.337 0.404 RESID 440 (S): CA 60.261 60.261 60.586 -0.325 RESID 440 (S): CB 64.570 64.570 64.143 0.427 RESID 440 (S): H 9.072 9.072 8.456 0.616 RESID 441 (C): HA 3.796 3.796 4.646 -0.850 RESID 441 (C): CA 55.121 55.121 58.551 -3.430 RESID 442 (L): HA 3.204 3.204 4.499 -1.295 RESID 442 (L): C 177.954 177.954 178.081 -0.127 RESID 442 (L): CA 57.904 57.904 58.121 -0.217 RESID 442 (L): CB 41.028 41.028 42.503 -1.475 RESID 443 (Q): N 118.090 118.090 117.372 0.718 RESID 443 (Q): HA 3.545 3.545 4.099 -0.554 RESID 443 (Q): C 177.125 177.125 177.317 -0.192 RESID 443 (Q): CA 59.295 59.295 58.005 1.290 RESID 443 (Q): CB 28.633 28.633 28.018 0.615 RESID 443 (Q): H 8.701 8.701 8.492 0.209 RESID 444 (D): N 117.663 117.663 117.966 -0.303 RESID 444 (D): HA 4.385 4.385 3.890 0.495 RESID 444 (D): C 178.250 178.250 176.562 1.688 RESID 444 (D): CA 57.248 57.248 56.484 0.763 RESID 444 (D): CB 41.193 41.193 40.722 0.471 RESID 444 (D): H 7.381 7.381 7.512 -0.131 RESID 445 (A): N 120.878 120.878 120.639 0.239 RESID 445 (A): HA 3.790 3.790 4.620 -0.830 RESID 445 (A): C 178.530 178.530 178.324 0.206 RESID 445 (A): CA 55.093 55.093 53.136 1.957 RESID 445 (A): CB 17.210 17.210 19.470 -2.260 RESID 445 (A): H 7.408 7.408 7.444 -0.036 RESID 446 (I): N 117.251 117.251 117.382 -0.131 RESID 446 (I): HA 3.580 3.580 3.910 -0.330 RESID 446 (I): C 178.093 178.093 176.020 2.073 RESID 446 (I): CA 63.818 63.818 63.834 -0.016 RESID 446 (I): CB 37.530 37.530 38.309 -0.779 RESID 446 (I): H 7.985 7.985 7.403 0.582 RESID 447 (D): N 118.338 118.338 118.025 0.313 RESID 447 (D): HA 4.395 4.395 4.609 -0.214 RESID 447 (D): C 177.383 177.383 177.100 0.283 RESID 447 (D): CA 56.603 56.603 55.795 0.808 RESID 447 (D): CB 40.505 40.505 42.339 -1.834 RESID 447 (D): H 8.539 8.539 7.907 0.632 RESID 448 (H): N 112.392 112.392 118.019 -5.627 RESID 448 (H): HA 4.630 4.630 4.919 -0.289 RESID 448 (H): C 171.362 171.362 177.284 -5.922 RESID 448 (H): CA 55.707 55.707 58.107 -2.400 RESID 448 (H): CB 28.505 28.505 30.677 -2.172 RESID 448 (H): H 7.422 7.422 7.662 -0.240 RESID 449 (S): N 111.448 111.448 116.496 -5.048 RESID 449 (S): HA 5.221 5.221 4.641 0.580 RESID 449 (S): C 174.161 174.161 174.712 -0.551 RESID 449 (S): CA 56.680 56.680 57.964 -1.284 RESID 449 (S): CB 66.508 66.508 64.493 2.015 RESID 449 (S): H 6.954 6.954 7.812 -0.858 RESID 450 (A): N 123.672 123.672 126.027 -2.355 RESID 450 (A): HA 4.237 4.237 4.105 0.132 RESID 450 (A): C 176.909 176.909 176.937 -0.028 RESID 450 (A): CA 54.355 54.355 54.203 0.152 RESID 450 (A): CB 19.101 19.101 19.129 -0.028 RESID 450 (A): H 7.874 7.874 8.361 -0.487 RESID 451 (F): N 112.470 112.470 114.345 -1.875 RESID 451 (F): HA 5.155 5.155 4.855 0.300 RESID 451 (F): C 174.385 174.385 174.719 -0.334 RESID 451 (F): CA 57.285 57.285 55.441 1.844 RESID 451 (F): CB 43.405 43.405 41.899 1.506 RESID 451 (F): H 7.393 7.393 7.783 -0.390 RESID 452 (I): N 122.539 122.539 121.390 1.149 RESID 452 (I): HA 4.682 4.682 4.261 0.421 RESID 452 (I): C 174.010 174.010 175.162 -1.152 RESID 452 (I): CA 59.149 59.149 60.916 -1.767 RESID 452 (I): CB 39.219 39.219 37.953 1.266 RESID 452 (I): H 9.134 9.134 9.110 0.024 RESID 453 (I): N 127.025 127.025 127.127 -0.102 RESID 453 (I): HA 5.154 5.154 4.735 0.419 RESID 453 (I): C 174.996 174.996 175.128 -0.132 RESID 453 (I): CA 59.263 59.263 60.151 -0.888 RESID 453 (I): CB 39.141 39.141 39.335 -0.194 RESID 453 (I): H 9.503 9.503 8.885 0.618 RESID 454 (L): N 126.225 126.225 128.052 -1.827 RESID 454 (L): HA 4.603 4.603 4.666 -0.063 RESID 454 (L): C 174.221 174.221 176.149 -1.928 RESID 454 (L): CA 53.036 53.036 53.985 -0.949 RESID 454 (L): CB 42.323 42.323 41.998 0.325 RESID 454 (L): H 8.369 8.369 8.391 -0.022 RESID 455 (L): N 125.659 125.659 127.690 -2.031 RESID 455 (L): HA 4.484 4.484 4.485 -0.001 RESID 455 (L): C 173.203 173.203 175.467 -2.264 RESID 455 (L): CA 54.758 54.758 53.788 0.970 RESID 455 (L): CB 41.497 41.497 41.186 0.311 RESID 455 (L): H 7.591 7.591 8.702 -1.111 RESID 456 (L): N 126.964 126.964 126.811 0.153 RESID 456 (L): HA 4.137 4.137 4.425 -0.288 RESID 456 (L): C 174.980 174.980 176.424 -1.444 RESID 456 (L): CA 56.301 56.301 55.447 0.854 RESID 456 (L): CB 41.287 41.287 39.832 1.455 RESID 456 (L): H 8.626 8.626 8.314 0.312 RESID 457 (T): N 112.944 112.944 111.739 1.205 RESID 457 (T): HA 4.732 4.732 4.793 -0.061 RESID 457 (T): C 176.340 176.340 175.264 1.076 RESID 457 (T): CA 59.673 59.673 59.941 -0.268 RESID 457 (T): CB 72.992 72.992 72.316 0.676 RESID 457 (T): H 7.172 7.172 8.145 -0.973 RESID 458 (S): N 114.953 114.953 118.838 -3.885 RESID 458 (S): HA 4.427 4.427 4.252 0.175 RESID 458 (S): C 174.864 174.864 174.944 -0.080 RESID 458 (S): CA 60.852 60.852 60.486 0.366 RESID 458 (S): CB 63.075 63.075 62.930 0.145 RESID 458 (S): H 9.180 9.180 9.027 0.153 RESID 459 (N): N 116.690 116.690 118.001 -1.311 RESID 459 (N): HA 4.802 4.802 4.809 -0.007 RESID 459 (N): C 173.978 173.978 174.698 -0.720 RESID 459 (N): CA 53.906 53.906 54.143 -0.237 RESID 459 (N): CB 39.680 39.680 39.610 0.070 RESID 459 (N): H 8.755 8.755 8.295 0.460 RESID 460 (F): N 122.883 122.883 118.052 4.831 RESID 460 (F): HA 4.590 4.590 4.711 -0.121 RESID 460 (F): C 173.986 173.986 173.892 0.094 RESID 460 (F): CA 57.737 57.737 57.178 0.559 RESID 460 (F): CB 42.103 42.103 41.833 0.270 RESID 460 (F): H 7.585 7.585 7.839 -0.254 RESID 461 (D): HA 4.668 4.668 4.642 0.026 RESID 461 (D): C 175.420 175.420 175.595 -0.175 RESID 461 (D): CA 52.128 52.128 51.639 0.489 RESID 461 (D): CB 39.880 39.880 43.020 -3.140 RESID 462 (C): N 126.268 126.268 123.146 3.122 RESID 462 (C): HA 3.866 3.866 4.558 -0.692 RESID 462 (C): C 175.322 175.322 176.697 -1.375 RESID 462 (C): CA 62.349 62.349 58.888 3.461 RESID 462 (C): CB 27.376 27.376 28.803 -1.427 RESID 462 (C): H 8.550 8.550 8.722 -0.172 RESID 463 (R): N 119.481 119.481 119.908 -0.427 RESID 463 (R): HA 3.810 3.810 3.919 -0.109 RESID 463 (R): C 178.671 178.671 178.350 0.321 RESID 463 (R): CA 60.125 60.125 59.582 0.543 RESID 463 (R): CB 29.937 29.937 29.421 0.516 RESID 463 (R): H 8.365 8.365 7.997 0.368 RESID 464 (L): N 120.291 120.291 119.023 1.268 RESID 464 (L): HA 4.116 4.116 4.389 -0.273 RESID 464 (L): C 179.247 179.247 177.566 1.681 RESID 464 (L): CA 57.489 57.489 57.822 -0.333 RESID 464 (L): CB 41.993 41.993 41.581 0.412 RESID 464 (L): H 7.805 7.805 8.004 -0.199 RESID 465 (S): N 113.466 113.466 115.870 -2.404 RESID 465 (S): HA 4.251 4.251 4.316 -0.065 RESID 465 (S): C 176.518 176.518 177.075 -0.557 RESID 465 (S): CA 62.493 62.493 61.311 1.182 RESID 465 (S): CB 63.303 63.303 62.562 0.741 RESID 465 (S): H 7.802 7.802 7.630 0.172 RESID 466 (L): N 119.694 119.694 123.321 -3.627 RESID 466 (L): HA 4.001 4.001 4.312 -0.311 RESID 466 (L): C 178.781 178.781 177.751 1.030 RESID 466 (L): CA 58.052 58.052 57.347 0.705 RESID 466 (L): CB 41.918 41.918 42.175 -0.257 RESID 466 (L): H 8.595 8.595 8.121 0.474 RESID 467 (H): N 117.017 117.017 118.582 -1.565 RESID 467 (H): HA 4.422 4.422 4.102 0.320 RESID 467 (H): C 177.523 177.523 177.618 -0.095 RESID 467 (H): CA 59.525 59.525 59.593 -0.068 RESID 467 (H): CB 28.590 28.590 29.563 -0.973 RESID 467 (H): H 7.743 7.743 8.156 -0.413 RESID 468 (Q): N 118.167 118.167 117.822 0.345 RESID 468 (Q): HA 3.981 3.981 3.961 0.020 RESID 468 (Q): C 179.384 179.384 178.068 1.316 RESID 468 (Q): CA 59.157 59.157 58.684 0.473 RESID 468 (Q): CB 28.533 28.533 29.015 -0.482 RESID 468 (Q): H 8.420 8.420 8.548 -0.128 RESID 469 (V): N 120.824 120.824 120.226 0.598 RESID 469 (V): HA 3.463 3.463 3.645 -0.182 RESID 469 (V): C 177.180 177.180 177.878 -0.698 RESID 469 (V): CA 66.848 66.848 65.714 1.134 RESID 469 (V): CB 31.971 31.971 31.508 0.464 RESID 469 (V): H 8.845 8.845 7.606 1.239 RESID 470 (N): N 117.970 117.970 118.379 -0.409 RESID 470 (N): HA 4.413 4.413 4.459 -0.046 RESID 470 (N): C 178.126 178.126 177.127 0.999 RESID 470 (N): CA 56.565 56.565 56.882 -0.317 RESID 470 (N): CB 38.097 38.097 38.653 -0.556 RESID 470 (N): H 8.542 8.542 8.688 -0.146 RESID 471 (Q): N 118.154 118.154 120.175 -2.021 RESID 471 (Q): HA 3.966 3.966 4.067 -0.101 RESID 471 (Q): C 178.467 178.467 177.509 0.958 RESID 471 (Q): CA 58.794 58.794 58.459 0.335 RESID 471 (Q): CB 28.663 28.663 28.113 0.549 RESID 471 (Q): H 8.019 8.019 8.105 -0.086 RESID 472 (A): N 121.731 121.731 120.616 1.115 RESID 472 (A): HA 4.361 4.361 4.223 0.138 RESID 472 (A): C 180.088 180.088 179.054 1.034 RESID 472 (A): CA 54.335 54.335 53.717 0.618 RESID 472 (A): CB 18.402 18.402 18.952 -0.550 RESID 472 (A): H 7.899 7.899 8.398 -0.499 RESID 473 (M): N 116.582 116.582 118.798 -2.216 RESID 473 (M): HA 4.202 4.202 4.066 0.136 RESID 473 (M): C 177.580 177.580 179.057 -1.477 RESID 473 (M): CA 58.135 58.135 59.225 -1.090 RESID 473 (M): CB 33.074 33.074 32.995 0.079 RESID 473 (M): H 8.282 8.282 8.154 0.128 RESID 474 (M): N 116.477 116.477 114.520 1.957 RESID 474 (M): HA 4.367 4.367 4.374 -0.007 RESID 474 (M): C 177.172 177.172 177.300 -0.128 RESID 474 (M): CA 56.718 56.718 57.373 -0.655 RESID 474 (M): CB 32.286 32.286 31.860 0.426 RESID 474 (M): H 7.767 7.767 8.291 -0.524 RESID 475 (S): N 113.601 113.601 116.124 -2.523 RESID 475 (S): HA 4.364 4.364 4.431 -0.067 RESID 475 (S): C 174.095 174.095 175.094 -0.999 RESID 475 (S): CA 59.427 59.427 60.479 -1.052 RESID 475 (S): CB 63.546 63.546 64.091 -0.545 RESID 475 (S): H 7.724 7.724 8.378 -0.654 RESID 476 (N): N 119.377 119.377 118.542 0.835 RESID 476 (N): HA 4.771 4.771 4.920 -0.149 RESID 476 (N): C 175.523 175.523 174.586 0.937 RESID 476 (N): CA 52.976 52.976 52.493 0.483 RESID 476 (N): CB 38.831 38.831 38.761 0.070 RESID 476 (N): H 7.751 7.751 7.983 -0.232 RESID 477 (L): N 122.218 122.218 122.703 -0.485 RESID 477 (L): HA 4.229 4.229 4.386 -0.157 RESID 477 (L): C 178.368 178.368 178.245 0.123 RESID 477 (L): CA 56.784 56.784 56.450 0.334 RESID 477 (L): CB 41.917 41.917 42.257 -0.340 RESID 477 (L): H 8.473 8.473 8.338 0.135 RESID 478 (T): N 110.640 110.640 112.759 -2.119 RESID 478 (T): HA 4.305 4.305 4.052 0.253 RESID 478 (T): C 174.848 174.848 175.546 -0.698 RESID 478 (T): CA 62.686 62.686 63.988 -1.302 RESID 478 (T): CB 69.360 69.360 68.501 0.859 RESID 478 (T): H 8.094 8.094 7.894 0.200 RESID 479 (R): N 121.396 121.396 120.732 0.664 RESID 479 (R): HA 4.350 4.350 4.229 0.121 RESID 479 (R): C 175.894 175.894 177.532 -1.638 RESID 479 (R): CA 56.119 56.119 58.362 -2.243 RESID 479 (R): CB 30.491 30.491 30.644 -0.153 RESID 479 (R): H 7.856 7.856 7.855 0.001 RESID 480 (Q): N 120.474 120.474 116.574 3.900 RESID 480 (Q): HA 4.344 4.344 4.470 -0.126 RESID 480 (Q): C 176.391 176.391 176.203 0.188 RESID 480 (Q): CA 56.185 56.185 55.526 0.659 RESID 480 (Q): CB 29.389 29.389 30.453 -1.065 RESID 480 (Q): H 8.300 8.300 8.052 0.248 RESID 481 (G): N 109.316 109.316 112.670 -3.354 RESID 481 (G): C 173.483 173.483 174.457 -0.974 RESID 481 (G): CA 45.150 45.150 46.271 -1.121 RESID 481 (G): H 8.432 8.432 8.291 0.141 RESID 482 (S): N 116.049 116.049 116.548 -0.499 RESID 482 (S): HA 4.809 4.809 4.846 -0.037 RESID 482 (S): CA 56.710 56.710 54.978 1.732 RESID 482 (S): CB 63.840 63.840 64.507 -0.667 RESID 482 (S): H 8.136 8.136 8.111 0.025 RESID 483 (P): HA 4.457 4.457 4.575 -0.118 RESID 483 (P): C 176.685 176.685 176.037 0.648 RESID 483 (P): CA 64.404 64.404 62.956 1.448 RESID 483 (P): CB 31.819 31.819 31.972 -0.153 RESID 484 (D): N 116.015 116.015 116.305 -0.290 RESID 484 (D): HA 4.684 4.684 4.560 0.124 RESID 484 (D): C 176.477 176.477 175.498 0.979 RESID 484 (D): CA 54.486 54.486 52.570 1.916 RESID 484 (D): CB 40.090 40.090 39.342 0.748 RESID 484 (D): H 8.215 8.215 7.976 0.239 RESID 485 (C): N 114.917 114.917 114.939 -0.022 RESID 485 (C): HA 4.764 4.764 4.036 0.728 RESID 485 (C): C 172.623 172.623 172.885 -0.262 RESID 485 (C): CA 58.736 58.736 56.634 2.102 RESID 485 (C): CB 28.711 28.711 28.647 0.064 RESID 485 (C): H 7.875 7.875 7.532 0.343 RESID 486 (V): N 122.703 122.703 122.478 0.225 RESID 486 (V): HA 4.885 4.885 4.951 -0.066 RESID 486 (V): C 174.671 174.671 174.556 0.115 RESID 486 (V): CA 62.191 62.191 60.967 1.224 RESID 486 (V): CB 31.878 31.878 34.636 -2.758 RESID 486 (V): H 7.775 7.775 7.360 0.415 RESID 487 (I): N 127.073 127.073 126.216 0.857 RESID 487 (I): HA 5.020 5.020 4.650 0.370 RESID 487 (I): CA 56.763 56.763 57.377 -0.613 RESID 487 (I): CB 40.430 40.430 39.121 1.309 RESID 487 (I): H 9.441 9.441 8.766 0.675 RESID 488 (P): HA 4.798 4.798 5.017 -0.219 RESID 488 (P): C 174.156 174.156 176.536 -2.380 RESID 488 (P): CA 62.663 62.663 61.964 0.699 RESID 488 (P): CB 32.733 32.733 30.765 1.968 RESID 489 (F): N 128.443 128.443 125.664 2.779 RESID 489 (F): HA 5.295 5.295 4.511 0.784 RESID 489 (F): C 173.121 173.121 173.910 -0.789 RESID 489 (F): CA 55.966 55.966 58.812 -2.846 RESID 489 (F): CB 44.840 44.840 42.292 2.548 RESID 489 (F): H 9.412 9.412 8.786 0.626 RESID 490 (L): N 131.955 131.955 123.702 8.253 RESID 490 (L): HA 5.329 5.329 4.987 0.342 RESID 490 (L): C 172.959 172.959 174.001 -1.042 RESID 490 (L): CA 50.978 50.978 51.421 -0.443 RESID 490 (L): CB 43.677 43.677 44.863 -1.186 RESID 490 (L): H 8.632 8.632 7.738 0.894 RESID 491 (P): HA 5.309 5.309 4.623 0.686 RESID 491 (P): C 177.377 177.377 178.107 -0.730 RESID 491 (P): CA 61.775 61.775 61.744 0.031 RESID 491 (P): CB 32.699 32.699 32.487 0.212 RESID 492 (L): N 118.486 118.486 120.365 -1.879 RESID 492 (L): HA 2.917 2.917 4.143 -1.226 RESID 492 (L): C 178.113 178.113 178.203 -0.090 RESID 492 (L): CA 57.082 57.082 56.856 0.226 RESID 492 (L): CB 42.076 42.076 41.269 0.807 RESID 492 (L): H 7.964 7.964 8.518 -0.554 RESID 493 (E): N 115.754 115.754 117.700 -1.946 RESID 493 (E): HA 3.953 3.953 4.304 -0.351 RESID 493 (E): C 177.226 177.226 176.229 0.997 RESID 493 (E): CA 59.863 59.863 57.521 2.342 RESID 493 (E): CB 29.576 29.576 29.810 -0.234 RESID 493 (E): H 10.158 10.158 8.265 1.893 RESID 494 (S): N 114.896 114.896 113.069 1.827 RESID 494 (S): HA 4.887 4.887 4.761 0.126 RESID 494 (S): C 172.574 172.574 172.801 -0.227 RESID 494 (S): CA 56.566 56.566 57.380 -0.814 RESID 494 (S): CB 65.456 65.456 66.806 -1.350 RESID 494 (S): H 8.004 8.004 7.891 0.113 RESID 495 (S): N 116.610 116.610 114.799 1.811 RESID 495 (S): HA 4.900 4.900 4.934 -0.034 RESID 495 (S): CA 55.233 55.233 55.596 -0.363 RESID 495 (S): CB 64.160 64.160 64.769 -0.609 RESID 495 (S): H 8.408 8.408 8.025 0.383 RESID 496 (P): HA 4.085 4.085 4.516 -0.431 RESID 496 (P): C 177.827 177.827 178.054 -0.227 RESID 496 (P): CA 65.064 65.064 64.818 0.246 RESID 496 (P): CB 31.532 31.532 32.020 -0.488 RESID 497 (A): N 118.439 118.439 121.530 -3.091 RESID 497 (A): HA 4.222 4.222 4.138 0.084 RESID 497 (A): C 178.406 178.406 178.446 -0.040 RESID 497 (A): CA 53.478 53.478 54.366 -0.888 RESID 497 (A): CB 18.556 18.556 18.283 0.273 RESID 497 (A): H 7.847 7.847 8.053 -0.206 RESID 498 (Q): N 115.038 115.038 115.345 -0.307 RESID 498 (Q): HA 4.253 4.253 4.168 0.085 RESID 498 (Q): C 176.017 176.017 176.198 -0.181 RESID 498 (Q): CA 56.201 56.201 56.678 -0.477 RESID 498 (Q): CB 29.422 29.422 28.669 0.753 RESID 498 (Q): H 7.731 7.731 7.934 -0.203 RESID 499 (L): N 118.979 118.979 118.592 0.387 RESID 499 (L): HA 4.456 4.456 4.525 -0.069 RESID 499 (L): C 176.893 176.893 176.568 0.325 RESID 499 (L): CA 53.915 53.915 53.544 0.371 RESID 499 (L): CB 41.798 41.798 42.880 -1.082 RESID 499 (L): H 7.309 7.309 7.505 -0.196 RESID 500 (S): N 117.969 117.969 114.766 3.203 RESID 500 (S): HA 4.476 4.476 4.349 0.127 RESID 500 (S): C 176.276 176.276 176.180 0.096 RESID 500 (S): CA 58.151 58.151 58.236 -0.085 RESID 500 (S): CB 64.215 64.215 63.990 0.225 RESID 500 (S): H 8.594 8.594 8.542 0.052 RESID 501 (S): N 119.474 119.474 117.412 2.062 RESID 501 (S): HA 4.262 4.262 4.327 -0.065 RESID 501 (S): C 176.280 176.280 174.866 1.414 RESID 501 (S): CA 61.372 61.372 60.672 0.700 RESID 501 (S): CB 62.704 62.704 63.187 -0.483 RESID 501 (S): H 9.124 9.124 8.883 0.241 RESID 502 (D): N 120.361 120.361 120.263 0.098 RESID 502 (D): HA 4.545 4.545 4.614 -0.069 RESID 502 (D): C 177.585 177.585 178.100 -0.515 RESID 502 (D): CA 56.055 56.055 56.330 -0.275 RESID 502 (D): CB 40.505 40.505 40.405 0.100 RESID 502 (D): H 8.519 8.519 8.479 0.040 RESID 503 (T): N 116.891 116.891 117.154 -0.263 RESID 503 (T): HA 3.865 3.865 3.796 0.069 RESID 503 (T): C 175.374 175.374 175.720 -0.346 RESID 503 (T): CA 66.725 66.725 66.098 0.627 RESID 503 (T): CB 68.424 68.424 68.724 -0.299 RESID 503 (T): H 7.943 7.943 7.751 0.192 RESID 504 (A): N 122.073 122.073 122.479 -0.406 RESID 504 (A): HA 3.913 3.913 4.209 -0.296 RESID 504 (A): C 180.589 180.589 178.833 1.756 RESID 504 (A): CA 55.519 55.519 54.815 0.704 RESID 504 (A): CB 17.798 17.798 18.281 -0.483 RESID 504 (A): H 8.339 8.339 7.547 0.792 RESID 505 (S): N 112.529 112.529 113.180 -0.651 RESID 505 (S): HA 4.264 4.264 4.353 -0.089 RESID 505 (S): C 177.262 177.262 175.831 1.431 RESID 505 (S): CA 61.102 61.102 60.049 1.053 RESID 505 (S): CB 62.834 62.834 63.034 -0.200 RESID 505 (S): H 8.028 8.028 7.775 0.253 RESID 506 (L): N 122.315 122.315 120.780 1.535 RESID 506 (L): HA 4.179 4.179 4.216 -0.037 RESID 506 (L): C 178.247 178.247 177.962 0.285 RESID 506 (L): CA 57.170 57.170 57.021 0.149 RESID 506 (L): CB 42.410 42.410 42.523 -0.113 RESID 506 (L): H 7.914 7.914 8.136 -0.222 RESID 507 (L): N 113.786 113.786 114.912 -1.126 RESID 507 (L): HA 4.388 4.388 4.614 -0.226 RESID 507 (L): C 176.983 176.983 176.502 0.481 RESID 507 (L): CA 53.773 53.773 53.815 -0.042 RESID 507 (L): CB 41.377 41.377 42.372 -0.995 RESID 507 (L): H 7.535 7.535 7.468 0.067 RESID 508 (S): N 114.943 114.943 115.269 -0.326 RESID 508 (S): HA 4.172 4.172 4.252 -0.080 RESID 508 (S): C 175.612 175.612 175.559 0.053 RESID 508 (S): CA 60.682 60.682 59.511 1.171 RESID 508 (S): CB 63.232 63.232 61.838 1.394 RESID 508 (S): H 7.294 7.294 7.773 -0.479 RESID 509 (G): N 112.678 112.678 114.291 -1.613 RESID 509 (G): C 173.877 173.877 174.366 -0.489 RESID 509 (G): CA 45.151 45.151 44.753 0.398 RESID 509 (G): H 8.852 8.852 8.320 0.532 RESID 510 (L): N 119.823 119.823 121.059 -1.236 RESID 510 (L): HA 4.765 4.765 4.098 0.667 RESID 510 (L): C 177.267 177.267 177.193 0.074 RESID 510 (L): CA 53.729 53.729 55.457 -1.728 RESID 510 (L): CB 42.739 42.739 42.511 0.228 RESID 510 (L): H 7.665 7.665 7.965 -0.300 RESID 511 (V): N 125.049 125.049 120.192 4.857 RESID 511 (V): HA 3.855 3.855 4.191 -0.336 RESID 511 (V): C 174.073 174.073 174.452 -0.379 RESID 511 (V): CA 63.436 63.436 61.280 2.156 RESID 511 (V): CB 31.604 31.604 31.746 -0.142 RESID 511 (V): H 8.984 8.984 8.142 0.842 RESID 512 (R): N 122.701 122.701 127.628 -4.927 RESID 512 (R): HA 4.843 4.843 4.616 0.227 RESID 512 (R): C 176.203 176.203 175.441 0.762 RESID 512 (R): CA 54.550 54.550 56.016 -1.466 RESID 512 (R): CB 32.540 32.540 30.567 1.973 RESID 512 (R): H 8.019 8.019 8.332 -0.313 RESID 513 (L): N 123.391 123.391 128.435 -5.044 RESID 513 (L): HA 4.516 4.516 4.619 -0.103 RESID 513 (L): C 173.815 173.815 174.880 -1.065 RESID 513 (L): CA 53.633 53.633 53.514 0.119 RESID 513 (L): CB 44.462 44.462 44.362 0.100 RESID 513 (L): H 8.517 8.517 8.203 0.314 RESID 514 (D): N 122.790 122.790 119.777 3.013 RESID 514 (D): HA 4.848 4.848 4.548 0.300 RESID 514 (D): C 176.629 176.629 175.691 0.938 RESID 514 (D): CA 52.123 52.123 52.399 -0.276 RESID 514 (D): CB 41.785 41.785 44.255 -2.470 RESID 514 (D): H 8.688 8.688 7.908 0.780 RESID 515 (E): N 128.436 128.436 120.563 7.873 RESID 515 (E): HA 2.750 2.750 3.652 -0.902 RESID 515 (E): C 176.209 176.209 175.852 0.357 RESID 515 (E): CA 56.896 56.896 57.423 -0.527 RESID 515 (E): CB 30.960 30.960 29.443 1.517 RESID 515 (E): H 8.598 8.598 7.808 0.790 RESID 516 (H): N 110.701 110.701 113.267 -2.566 RESID 516 (H): HA 4.081 4.081 4.915 -0.834 RESID 516 (H): C 175.565 175.565 173.925 1.640 RESID 516 (H): CA 56.858 56.858 53.629 3.229 RESID 516 (H): CB 27.897 27.897 28.861 -0.964 RESID 516 (H): H 8.553 8.553 7.529 1.024 RESID 517 (S): N 112.045 112.045 115.700 -3.655 RESID 517 (S): HA 4.308 4.308 4.772 -0.464 RESID 517 (S): C 177.157 177.157 174.627 2.530 RESID 517 (S): CA 58.186 58.186 56.815 1.371 RESID 517 (S): CB 63.986 63.986 65.373 -1.387 RESID 517 (S): H 7.512 7.512 7.642 -0.130 RESID 518 (Q): N 127.884 127.884 127.226 0.658 RESID 518 (Q): HA 4.297 4.297 4.287 0.010 RESID 518 (Q): C 177.235 177.235 176.622 0.613 RESID 518 (Q): CA 58.422 58.422 57.879 0.543 RESID 518 (Q): CB 28.735 28.735 28.324 0.411 RESID 518 (Q): H 9.310 9.310 8.943 0.367 RESID 519 (I): N 111.667 111.667 118.960 -7.293 RESID 519 (I): HA 4.798 4.798 4.082 0.716 RESID 519 (I): C 175.253 175.253 176.810 -1.557 RESID 519 (I): CA 60.200 60.200 61.932 -1.732 RESID 519 (I): CB 38.015 38.015 38.090 -0.075 RESID 519 (I): H 7.921 7.921 7.345 0.576 RESID 520 (F): N 121.682 121.682 122.306 -0.624 RESID 520 (F): HA 4.072 4.072 3.999 0.073 RESID 520 (F): C 175.723 175.723 176.057 -0.334 RESID 520 (F): CA 61.984 61.984 60.581 1.403 RESID 520 (F): CB 39.425 39.425 37.888 1.537 RESID 520 (F): H 7.367 7.367 8.296 -0.929 RESID 521 (A): N 118.619 118.619 122.185 -3.566 RESID 521 (A): HA 3.617 3.617 3.332 0.285 RESID 521 (A): C 180.586 180.586 179.327 1.259 RESID 521 (A): CA 55.880 55.880 54.928 0.952 RESID 521 (A): CB 17.752 17.752 18.091 -0.339 RESID 521 (A): H 8.944 8.944 8.313 0.631 RESID 522 (R): N 119.417 119.417 117.610 1.807 RESID 522 (R): HA 4.070 4.070 4.126 -0.056 RESID 522 (R): C 178.525 178.525 178.619 -0.094 RESID 522 (R): CA 58.514 58.514 58.382 0.133 RESID 522 (R): CB 29.929 29.929 29.807 0.122 RESID 522 (R): H 7.688 7.688 8.363 -0.675 RESID 523 (K): N 120.201 120.201 119.282 0.919 RESID 523 (K): HA 3.998 3.998 4.127 -0.129 RESID 523 (K): C 180.766 180.766 178.783 1.983 RESID 523 (K): CA 59.113 59.113 58.511 0.602 RESID 523 (K): CB 31.681 31.681 32.254 -0.573 RESID 523 (K): H 8.144 8.144 7.700 0.444 RESID 524 (V): N 122.946 122.946 119.705 3.241 RESID 524 (V): HA 3.206 3.206 3.922 -0.716 RESID 524 (V): C 177.447 177.447 176.714 0.733 RESID 524 (V): CA 67.707 67.707 65.398 2.309 RESID 524 (V): CB 31.564 31.564 31.837 -0.273 RESID 524 (V): H 8.499 8.499 8.312 0.187 RESID 525 (A): N 121.366 121.366 120.541 0.825 RESID 525 (A): HA 4.059 4.059 4.203 -0.144 RESID 525 (A): C 179.495 179.495 178.873 0.622 RESID 525 (A): CA 54.805 54.805 54.563 0.242 RESID 525 (A): CB 17.868 17.868 18.271 -0.403 RESID 525 (A): H 7.531 7.531 8.447 -0.916 RESID 526 (N): N 112.552 112.552 115.913 -3.361 RESID 526 (N): HA 4.485 4.485 4.671 -0.186 RESID 526 (N): C 176.029 176.029 177.386 -1.357 RESID 526 (N): CA 54.791 54.791 55.721 -0.930 RESID 526 (N): CB 39.349 39.349 38.446 0.903 RESID 526 (N): H 7.811 7.811 7.741 0.070 RESID 527 (T): N 116.217 116.217 115.846 0.371 RESID 527 (T): HA 3.811 3.811 4.162 -0.351 RESID 527 (T): C 174.620 174.620 175.953 -1.333 RESID 527 (T): CA 65.862 65.862 65.403 0.459 RESID 527 (T): CB 69.388 69.388 69.072 0.316 RESID 527 (T): H 7.710 7.710 7.581 0.129 RESID 528 (F): N 119.741 119.741 122.500 -2.759 RESID 528 (F): HA 4.222 4.222 4.655 -0.433 RESID 528 (F): C 174.476 174.476 175.317 -0.841 RESID 528 (F): CA 56.401 56.401 56.969 -0.568 RESID 528 (F): CB 37.728 37.728 36.798 0.930 RESID 528 (F): H 7.733 7.733 8.474 -0.741 RESID 529 (K): N 119.379 119.379 121.793 -2.414 RESID 529 (K): HA 4.604 4.604 4.570 0.034 RESID 529 (K): C 176.161 176.161 176.093 0.068 RESID 529 (K): CA 54.778 54.778 55.988 -1.210 RESID 529 (K): CB 32.836 32.836 31.497 1.339 RESID 529 (K): H 7.092 7.092 7.540 -0.448 RESID 530 (P): HA 4.332 4.332 4.357 -0.026 RESID 530 (P): C 178.716 178.716 177.912 0.804 RESID 530 (P): CA 66.015 66.015 65.451 0.564 RESID 530 (P): CB 32.163 32.163 31.600 0.563 RESID 531 (H): N 114.389 114.389 115.879 -1.490 RESID 531 (H): HA 4.511 4.511 4.407 0.104 RESID 531 (H): C 177.418 177.418 176.570 0.848 RESID 531 (H): CA 58.915 58.915 58.709 0.206 RESID 531 (H): CB 28.954 28.954 28.763 0.191 RESID 531 (H): H 8.886 8.886 8.887 -0.001 RESID 532 (R): N 120.008 120.008 119.479 0.529 RESID 532 (R): HA 4.275 4.275 4.210 0.065 RESID 532 (R): C 178.359 178.359 177.903 0.456 RESID 532 (R): CA 57.885 57.885 56.750 1.135 RESID 532 (R): CB 30.175 30.175 30.232 -0.057 RESID 532 (R): H 7.484 7.484 6.852 0.632 RESID 533 (L): N 119.739 119.739 120.630 -0.891 RESID 533 (L): HA 4.155 4.155 3.940 0.215 RESID 533 (L): C 179.339 179.339 179.489 -0.150 RESID 533 (L): CA 57.764 57.764 58.452 -0.688 RESID 533 (L): CB 40.910 40.910 41.021 -0.111 RESID 533 (L): H 7.914 7.914 8.457 -0.543 RESID 534 (Q): N 118.297 118.297 116.622 1.675 RESID 534 (Q): HA 4.063 4.063 4.010 0.053 RESID 534 (Q): C 178.342 178.342 177.970 0.372 RESID 534 (Q): CA 58.353 58.353 58.808 -0.455 RESID 534 (Q): CB 28.372 28.372 28.350 0.022 RESID 534 (Q): H 8.500 8.500 8.090 0.410 RESID 535 (A): N 122.656 122.656 121.526 1.130 RESID 535 (A): HA 4.228 4.228 4.170 0.058 RESID 535 (A): C 180.402 180.402 179.086 1.316 RESID 535 (A): CA 54.676 54.676 54.102 0.574 RESID 535 (A): CB 18.251 18.251 18.540 -0.289 RESID 535 (A): H 7.927 7.927 7.555 0.372 RESID 536 (R): N 118.026 118.026 118.138 -0.112 RESID 536 (R): HA 4.222 4.222 4.318 -0.096 RESID 536 (R): C 178.212 178.212 177.964 0.248 RESID 536 (R): CA 57.615 57.615 57.787 -0.172 RESID 536 (R): CB 28.892 28.892 30.663 -1.771 RESID 536 (R): H 7.999 7.999 8.342 -0.343 RESID 537 (K): N 121.601 121.601 119.210 2.391 RESID 537 (K): HA 3.203 3.203 4.620 -1.417 RESID 537 (K): C 177.673 177.673 178.063 -0.390 RESID 537 (K): CA 58.975 58.975 58.083 0.892 RESID 537 (K): CB 32.123 32.123 31.619 0.504 RESID 537 (K): H 8.030 8.030 7.729 0.301 RESID 538 (A): N 121.203 121.203 122.516 -1.313 RESID 538 (A): HA 4.118 4.118 4.285 -0.168 RESID 538 (A): C 180.306 180.306 178.867 1.439 RESID 538 (A): CA 54.621 54.621 54.893 -0.272 RESID 538 (A): CB 18.087 18.087 18.050 0.037 RESID 538 (A): H 8.129 8.129 8.447 -0.318 RESID 539 (M): N 117.981 117.981 115.511 2.470 RESID 539 (M): HA 4.247 4.247 4.290 -0.043 RESID 539 (M): C 177.675 177.675 177.999 -0.324 RESID 539 (M): CA 57.837 57.837 58.360 -0.523 RESID 539 (M): CB 32.607 32.607 32.895 -0.288 RESID 539 (M): H 7.821 7.821 7.394 0.427 RESID 540 (W): N 122.038 122.038 120.877 1.161 RESID 540 (W): HA 4.392 4.392 4.382 0.010 RESID 540 (W): C 177.624 177.624 178.861 -1.237 RESID 540 (W): CA 60.142 60.142 59.851 0.291 RESID 540 (W): CB 28.595 28.595 29.330 -0.735 RESID 540 (W): H 7.884 7.884 7.647 0.237 RESID 541 (R): N 119.798 119.798 118.669 1.129 RESID 541 (R): HA 3.493 3.493 4.077 -0.584 RESID 541 (R): C 177.930 177.930 178.104 -0.174 RESID 541 (R): CA 58.114 58.114 60.186 -2.072 RESID 541 (R): CB 30.185 30.185 29.956 0.229 RESID 541 (R): H 8.418 8.418 8.733 -0.315 RESID 542 (K): N 119.514 119.514 118.270 1.244 RESID 542 (K): HA 4.062 4.062 3.984 0.078 RESID 542 (K): C 178.340 178.340 179.770 -1.430 RESID 542 (K): CA 58.531 58.531 59.470 -0.939 RESID 542 (K): CB 32.362 32.362 31.667 0.695 RESID 542 (K): H 7.761 7.761 8.111 -0.350 RESID 543 (E): N 119.434 119.434 119.372 0.062 RESID 543 (E): HA 4.037 4.037 4.102 -0.065 RESID 543 (E): C 178.129 178.129 178.618 -0.489 RESID 543 (E): CA 58.090 58.090 58.750 -0.660 RESID 543 (E): CB 29.169 29.169 29.221 -0.052 RESID 543 (E): H 7.951 7.951 8.124 -0.173 RESID 544 (Q): N 118.371 118.371 117.151 1.220 RESID 544 (Q): HA 3.836 3.836 4.237 -0.401 RESID 544 (Q): C 177.303 177.303 176.838 0.465 RESID 544 (Q): CA 57.026 57.026 56.901 0.125 RESID 544 (Q): CB 28.677 28.677 29.046 -0.369 RESID 544 (Q): H 8.034 8.034 7.715 0.319 N HA C CA CB H RESID 388 (S): -0.742 0.023 0.241 -0.431 0.345 -0.107 RESID 389 (S): 3.364 -0.167 0.485 0.397 0.586 0.644 RESID 390 (S): 0.412 -0.077 0.566 0.850 0.311 0.534 RESID 391 (E): 1.985 0.164 1.163 -0.112 0.230 0.178 RESID 392 (Q): 2.698 0.102 0.757 1.333 -1.912 0.841 RESID 393 (K): 1.407 0.313 -2.493 -0.207 0.855 0.068 RESID 394 (F): 0.922 0.167 -0.799 -2.556 3.623 -0.696 RESID 395 (Y): 2.442 -0.052 -0.264 0.920 -1.033 0.749 RESID 396 (N): 1.006 -0.064 2.477 1.823 -2.518 0.117 RESID 397 (F): -4.155 0.680 -0.861 -0.985 0.389 -0.146 RESID 398 (V): -4.084 0.407 -1.170 -1.680 0.830 -0.233 RESID 399 (I): -4.678 0.191 -1.139 -0.486 1.703 0.368 RESID 400 (L): 1.991 1.032 0.257 -0.836 0.229 0.675 RESID 401 (H): -1.959 1.698 1.127 -1.211 3.238 0.343 RESID 402 (A): 3.135 -0.089 3.704 0.083 -1.258 0.620 RESID 403 (R): 13.243 -0.184 1.853 2.481 -0.336 1.344 RESID 404 (A): -0.222 -0.262 0.914 1.528 0.417 0.786 RESID 405 (D): -4.482 0.103 0.809 -0.765 1.212 -0.723 RESID 406 (E): 0.834 -0.733 -0.970 0.243 -0.117 -0.475 RESID 407 (H): -2.638 0.021 0.215 0.592 -0.231 0.080 RESID 408 (I): 1.427 0.238 -0.543 0.710 0.802 -0.339 RESID 409 (A): -0.645 -0.240 -0.896 0.828 -0.349 0.074 RESID 410 (L): -2.019 -0.191 -0.388 0.370 0.024 -0.434 RESID 411 (R): 2.158 -0.246 1.683 1.285 -1.386 -0.594 RESID 412 (V): -0.312 -0.638 -0.421 2.624 -0.417 0.623 RESID 413 (R): 1.577 -0.185 -1.564 0.624 0.237 0.226 RESID 414 (E): -2.178 -0.201 0.291 0.356 -0.041 -0.150 RESID 415 (K): 2.293 0.061 -0.954 0.035 0.634 0.628 RESID 416 (L): -0.594 -0.367 1.143 0.710 -0.929 0.136 RESID 417 (E): -0.081 -0.060 4.523 1.119 -0.899 -0.239 RESID 418 (A): 4.100 -0.117 2.572 1.322 -1.287 0.951 RESID 419 (L): 2.080 -0.331 -1.256 -0.598 -1.748 0.157 RESID 420 (G): -0.332 ----- -0.267 -0.431 ----- -0.419 RESID 421 (V): -1.150 0.294 ----- -1.881 -1.900 -0.178 RESID 422 (P): ----- -0.234 -0.515 0.042 0.329 ----- RESID 423 (D): -4.461 -0.180 -2.232 0.001 -1.648 0.202 RESID 424 (G): -2.772 ----- 1.074 -2.136 ----- 0.394 RESID 425 (A): -4.048 0.279 1.439 -0.860 3.256 0.233 RESID 426 (T): -2.258 0.378 0.028 -1.534 -1.156 0.149 RESID 427 (F): -2.489 -0.344 -4.054 3.881 2.587 0.507 RESID 428 (C): 2.894 -0.209 -1.184 -2.873 0.847 -1.243 RESID 429 (E): 3.716 0.008 -0.340 -0.943 -0.476 0.462 RESID 430 (D): -6.998 -0.284 -0.577 0.710 -2.384 -0.348 RESID 431 (F): -1.639 -0.209 -0.448 0.101 -0.103 -0.719 RESID 432 (Q): 1.859 0.423 -0.087 -0.954 0.703 -0.068 RESID 433 (V): 5.079 -0.310 -0.307 2.693 -0.753 0.691 RESID 434 (H): 2.597 0.475 -0.990 -2.348 -0.112 0.321 RESID 435 (G): 3.577 ----- -1.570 0.014 ----- 0.670 RESID 436 (R): -1.322 -0.097 0.907 0.471 0.442 0.377 RESID 437 (G): 6.080 ----- -0.383 0.266 ----- 0.670 RESID 438 (E): -0.147 -0.102 -0.344 -0.573 -0.541 0.577 RESID 439 (L): 3.827 -0.257 1.798 1.759 0.185 0.909 RESID 440 (S): 0.773 -0.112 0.404 -0.325 0.427 0.616 RESID 441 (C): ----- -0.850 ----- -3.430 ----- ----- RESID 442 (L): ----- -1.295 -0.127 -0.217 -1.475 ----- RESID 443 (Q): 0.718 -0.554 -0.192 1.290 0.615 0.209 RESID 444 (D): -0.303 0.495 1.688 0.763 0.471 -0.131 RESID 445 (A): 0.239 -0.830 0.206 1.957 -2.260 -0.036 RESID 446 (I): -0.131 -0.330 2.073 -0.016 -0.779 0.582 RESID 447 (D): 0.313 -0.214 0.283 0.808 -1.834 0.632 RESID 448 (H): -5.627 -0.289 -5.922 -2.400 -2.172 -0.240 RESID 449 (S): -5.048 0.580 -0.551 -1.284 2.015 -0.858 RESID 450 (A): -2.355 0.132 -0.028 0.152 -0.028 -0.487 RESID 451 (F): -1.875 0.300 -0.334 1.844 1.506 -0.390 RESID 452 (I): 1.149 0.421 -1.152 -1.767 1.266 0.024 RESID 453 (I): -0.102 0.419 -0.132 -0.888 -0.194 0.618 RESID 454 (L): -1.827 -0.063 -1.928 -0.949 0.325 -0.022 RESID 455 (L): -2.031 -0.001 -2.264 0.970 0.311 -1.111 RESID 456 (L): 0.153 -0.288 -1.444 0.854 1.455 0.312 RESID 457 (T): 1.205 -0.061 1.076 -0.268 0.676 -0.973 RESID 458 (S): -3.885 0.175 -0.080 0.366 0.145 0.153 RESID 459 (N): -1.311 -0.007 -0.720 -0.237 0.070 0.460 RESID 460 (F): 4.831 -0.121 0.094 0.559 0.270 -0.254 RESID 461 (D): ----- 0.026 -0.175 0.489 -3.140 ----- RESID 462 (C): 3.122 -0.692 -1.375 3.461 -1.427 -0.172 RESID 463 (R): -0.427 -0.109 0.321 0.543 0.516 0.368 RESID 464 (L): 1.268 -0.273 1.681 -0.333 0.412 -0.199 RESID 465 (S): -2.404 -0.065 -0.557 1.182 0.741 0.172 RESID 466 (L): -3.627 -0.311 1.030 0.705 -0.257 0.474 RESID 467 (H): -1.565 0.320 -0.095 -0.068 -0.973 -0.413 RESID 468 (Q): 0.345 0.020 1.316 0.473 -0.482 -0.128 RESID 469 (V): 0.598 -0.182 -0.698 1.134 0.464 1.239 RESID 470 (N): -0.409 -0.046 0.999 -0.317 -0.556 -0.146 RESID 471 (Q): -2.021 -0.101 0.958 0.335 0.549 -0.086 RESID 472 (A): 1.115 0.138 1.034 0.618 -0.550 -0.499 RESID 473 (M): -2.216 0.136 -1.477 -1.090 0.079 0.128 RESID 474 (M): 1.957 -0.007 -0.128 -0.655 0.426 -0.524 RESID 475 (S): -2.523 -0.067 -0.999 -1.052 -0.545 -0.654 RESID 476 (N): 0.835 -0.149 0.937 0.483 0.070 -0.232 RESID 477 (L): -0.485 -0.157 0.123 0.334 -0.340 0.135 RESID 478 (T): -2.119 0.253 -0.698 -1.302 0.859 0.200 RESID 479 (R): 0.664 0.121 -1.638 -2.243 -0.153 0.001 RESID 480 (Q): 3.900 -0.126 0.188 0.659 -1.065 0.248 RESID 481 (G): -3.354 ----- -0.974 -1.121 ----- 0.141 RESID 482 (S): -0.499 -0.037 ----- 1.732 -0.667 0.025 RESID 483 (P): ----- -0.118 0.648 1.448 -0.153 ----- RESID 484 (D): -0.290 0.124 0.979 1.916 0.748 0.239 RESID 485 (C): -0.022 0.728 -0.262 2.102 0.064 0.343 RESID 486 (V): 0.225 -0.066 0.115 1.224 -2.758 0.415 RESID 487 (I): 0.857 0.370 ----- -0.613 1.309 0.675 RESID 488 (P): ----- -0.219 -2.380 0.699 1.968 ----- RESID 489 (F): 2.779 0.784 -0.789 -2.846 2.548 0.626 RESID 490 (L): 8.253 0.342 -1.042 -0.443 -1.186 0.894 RESID 491 (P): ----- 0.686 -0.730 0.031 0.212 ----- RESID 492 (L): -1.879 -1.226 -0.090 0.226 0.807 -0.554 RESID 493 (E): -1.946 -0.351 0.997 2.342 -0.234 1.893 RESID 494 (S): 1.827 0.126 -0.227 -0.814 -1.350 0.113 RESID 495 (S): 1.811 -0.034 ----- -0.363 -0.609 0.383 RESID 496 (P): ----- -0.431 -0.227 0.246 -0.488 ----- RESID 497 (A): -3.091 0.084 -0.040 -0.888 0.273 -0.206 RESID 498 (Q): -0.307 0.085 -0.181 -0.477 0.753 -0.203 RESID 499 (L): 0.387 -0.069 0.325 0.371 -1.082 -0.196 RESID 500 (S): 3.203 0.127 0.096 -0.085 0.225 0.052 RESID 501 (S): 2.062 -0.065 1.414 0.700 -0.483 0.241 RESID 502 (D): 0.098 -0.069 -0.515 -0.275 0.100 0.040 RESID 503 (T): -0.263 0.069 -0.346 0.627 -0.299 0.192 RESID 504 (A): -0.406 -0.296 1.756 0.704 -0.483 0.792 RESID 505 (S): -0.651 -0.089 1.431 1.053 -0.200 0.253 RESID 506 (L): 1.535 -0.037 0.285 0.149 -0.113 -0.222 RESID 507 (L): -1.126 -0.226 0.481 -0.042 -0.995 0.067 RESID 508 (S): -0.326 -0.080 0.053 1.171 1.394 -0.479 RESID 509 (G): -1.613 ----- -0.489 0.398 ----- 0.532 RESID 510 (L): -1.236 0.667 0.074 -1.728 0.228 -0.300 RESID 511 (V): 4.857 -0.336 -0.379 2.156 -0.142 0.842 RESID 512 (R): -4.927 0.227 0.762 -1.466 1.973 -0.313 RESID 513 (L): -5.044 -0.103 -1.065 0.119 0.100 0.314 RESID 514 (D): 3.013 0.300 0.938 -0.276 -2.470 0.780 RESID 515 (E): 7.873 -0.902 0.357 -0.527 1.517 0.790 RESID 516 (H): -2.566 -0.834 1.640 3.229 -0.964 1.024 RESID 517 (S): -3.655 -0.464 2.530 1.371 -1.387 -0.130 RESID 518 (Q): 0.658 0.010 0.613 0.543 0.411 0.367 RESID 519 (I): -7.293 0.716 -1.557 -1.732 -0.075 0.576 RESID 520 (F): -0.624 0.073 -0.334 1.403 1.537 -0.929 RESID 521 (A): -3.566 0.285 1.259 0.952 -0.339 0.631 RESID 522 (R): 1.807 -0.056 -0.094 0.133 0.122 -0.675 RESID 523 (K): 0.919 -0.129 1.983 0.602 -0.573 0.444 RESID 524 (V): 3.241 -0.716 0.733 2.309 -0.273 0.187 RESID 525 (A): 0.825 -0.144 0.622 0.242 -0.403 -0.916 RESID 526 (N): -3.361 -0.186 -1.357 -0.930 0.903 0.070 RESID 527 (T): 0.371 -0.351 -1.333 0.459 0.316 0.129 RESID 528 (F): -2.759 -0.433 -0.841 -0.568 0.930 -0.741 RESID 529 (K): -2.414 0.034 0.068 -1.210 1.339 -0.448 RESID 530 (P): ----- -0.026 0.804 0.564 0.563 ----- RESID 531 (H): -1.490 0.104 0.848 0.206 0.191 -0.001 RESID 532 (R): 0.529 0.065 0.456 1.135 -0.057 0.632 RESID 533 (L): -0.891 0.215 -0.150 -0.688 -0.111 -0.543 RESID 534 (Q): 1.675 0.053 0.372 -0.455 0.022 0.410 RESID 535 (A): 1.130 0.058 1.316 0.574 -0.289 0.372 RESID 536 (R): -0.112 -0.096 0.248 -0.172 -1.771 -0.343 RESID 537 (K): 2.391 -1.417 -0.390 0.892 0.504 0.301 RESID 538 (A): -1.313 -0.168 1.439 -0.272 0.037 -0.318 RESID 539 (M): 2.470 -0.043 -0.324 -0.523 -0.288 0.427 RESID 540 (W): 1.161 0.010 -1.237 0.291 -0.735 0.237 RESID 541 (R): 1.129 -0.584 -0.174 -2.072 0.229 -0.315 RESID 542 (K): 1.244 0.078 -1.430 -0.939 0.695 -0.350 RESID 543 (E): 0.062 -0.065 -0.489 -0.660 -0.052 -0.173 RESID 544 (Q): 1.220 -0.401 0.465 0.125 -0.369 0.319 DATA CS_STAT_INFO N RMS: 2.857 ppm Count: 149 Average Difference: -0.035 +/- 2.866 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 164 Average Difference: 0.038 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.261 ppm Count: 153 Average Difference: -0.009 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 158 Average Difference: -0.122 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 151 Average Difference: 0.021 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 149 Average Difference: -0.113 +/- 0.513 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 121.529 2.617 RESID 387 (E): HA 4.439 4.439 4.432 0.007 RESID 387 (E): C 176.100 176.100 177.293 -1.193 RESID 387 (E): CA 56.420 56.420 56.559 -0.140 RESID 387 (E): CB 30.366 30.366 30.799 -0.433 RESID 387 (E): H 8.902 8.902 8.455 0.447 RESID 388 (S): N 117.607 117.607 120.510 -2.903 RESID 388 (S): HA 4.503 4.503 4.523 -0.020 RESID 388 (S): C 174.684 174.684 174.310 0.374 RESID 388 (S): CA 58.374 58.374 59.138 -0.764 RESID 388 (S): CB 63.849 63.849 63.267 0.582 RESID 388 (S): H 8.613 8.613 8.714 -0.101 RESID 389 (S): N 117.752 117.752 116.073 1.679 RESID 389 (S): HA 4.511 4.511 4.548 -0.037 RESID 389 (S): C 174.805 174.805 173.560 1.245 RESID 389 (S): CA 58.504 58.504 57.700 0.804 RESID 389 (S): CB 63.758 63.758 63.215 0.542 RESID 389 (S): H 8.508 8.508 7.775 0.733 RESID 390 (S): N 117.479 117.479 118.926 -1.447 RESID 390 (S): HA 4.469 4.469 4.478 -0.009 RESID 390 (S): C 174.484 174.484 175.127 -0.643 RESID 390 (S): CA 58.619 58.619 58.209 0.410 RESID 390 (S): CB 63.764 63.764 63.136 0.628 RESID 390 (S): H 8.398 8.398 7.772 0.626 RESID 391 (E): N 122.274 122.274 126.663 -4.389 RESID 391 (E): HA 4.309 4.309 4.517 -0.208 RESID 391 (E): C 176.260 176.260 176.243 0.017 RESID 391 (E): CA 56.530 56.530 55.800 0.730 RESID 391 (E): CB 30.322 30.322 30.342 -0.020 RESID 391 (E): H 8.305 8.305 8.483 -0.178 RESID 392 (Q): N 121.310 121.310 119.496 1.814 RESID 392 (Q): HA 4.315 4.315 4.466 -0.151 RESID 392 (Q): C 175.092 175.092 175.333 -0.241 RESID 392 (Q): CA 55.606 55.606 55.028 0.578 RESID 392 (Q): CB 29.730 29.730 29.508 0.222 RESID 392 (Q): H 8.355 8.355 8.364 -0.009 RESID 393 (K): N 123.136 123.136 120.886 2.250 RESID 393 (K): HA 4.156 4.156 4.393 -0.237 RESID 393 (K): C 173.491 173.491 175.778 -2.287 RESID 393 (K): CA 55.798 55.798 56.289 -0.491 RESID 393 (K): CB 33.717 33.717 32.248 1.469 RESID 393 (K): H 8.124 8.124 8.323 -0.199 RESID 394 (F): N 121.590 121.590 124.367 -2.777 RESID 394 (F): HA 4.305 4.305 4.463 -0.158 RESID 394 (F): C 174.274 174.274 173.594 0.680 RESID 394 (F): CA 56.506 56.506 57.354 -0.848 RESID 394 (F): CB 41.095 41.095 41.897 -0.802 RESID 394 (F): H 7.698 7.698 8.470 -0.772 RESID 395 (Y): N 125.520 125.520 120.139 5.381 RESID 395 (Y): HA 4.599 4.599 4.745 -0.146 RESID 395 (Y): C 175.771 175.771 175.907 -0.136 RESID 395 (Y): CA 56.834 56.834 55.523 1.311 RESID 395 (Y): CB 39.240 39.240 39.361 -0.120 RESID 395 (Y): H 8.392 8.392 7.622 0.770 RESID 396 (N): N 119.959 119.959 119.189 0.770 RESID 396 (N): HA 4.844 4.844 5.106 -0.262 RESID 396 (N): C 175.695 175.695 173.827 1.868 RESID 396 (N): CA 55.267 55.267 53.660 1.607 RESID 396 (N): CB 38.726 38.726 41.845 -3.119 RESID 396 (N): H 8.698 8.698 8.917 -0.219 RESID 397 (F): N 108.003 108.003 112.932 -4.929 RESID 397 (F): HA 5.835 5.835 5.047 0.788 RESID 397 (F): C 171.769 171.769 172.828 -1.059 RESID 397 (F): CA 55.640 55.640 56.300 -0.660 RESID 397 (F): CB 41.175 41.175 40.306 0.869 RESID 397 (F): H 6.945 6.945 7.515 -0.570 RESID 398 (V): N 116.859 116.859 120.894 -4.035 RESID 398 (V): HA 4.632 4.632 4.233 0.399 RESID 398 (V): C 173.392 173.392 175.425 -2.033 RESID 398 (V): CA 58.524 58.524 61.112 -2.588 RESID 398 (V): CB 34.191 34.191 32.856 1.335 RESID 398 (V): H 8.248 8.248 8.516 -0.268 RESID 399 (I): N 126.593 126.593 129.438 -2.845 RESID 399 (I): HA 4.669 4.669 4.263 0.406 RESID 399 (I): C 174.745 174.745 176.151 -1.406 RESID 399 (I): CA 60.413 60.413 61.458 -1.045 RESID 399 (I): CB 39.068 39.068 37.014 2.054 RESID 399 (I): H 8.813 8.813 8.542 0.271 RESID 400 (L): N 131.458 131.458 130.262 1.196 RESID 400 (L): HA 5.461 5.461 4.611 0.850 RESID 400 (L): C 175.546 175.546 175.246 0.300 RESID 400 (L): CA 54.141 54.141 54.680 -0.539 RESID 400 (L): CB 42.434 42.434 40.955 1.480 RESID 400 (L): H 9.646 9.646 9.002 0.644 RESID 401 (H): N 115.280 115.280 119.582 -4.302 RESID 401 (H): HA 5.315 5.315 3.757 1.558 RESID 401 (H): C 173.824 173.824 173.023 0.801 RESID 401 (H): CA 53.036 53.036 53.249 -0.213 RESID 401 (H): CB 34.520 34.520 32.195 2.325 RESID 401 (H): H 7.941 7.941 8.072 -0.131 RESID 402 (A): N 124.127 124.127 121.680 2.447 RESID 402 (A): HA 4.716 4.716 4.388 0.328 RESID 402 (A): C 181.612 181.612 176.889 4.723 RESID 402 (A): CA 51.171 51.171 52.457 -1.286 RESID 402 (A): CB 19.500 19.500 20.245 -0.745 RESID 402 (A): H 9.537 9.537 8.434 1.103 RESID 403 (R): N 131.985 131.985 118.464 13.521 RESID 403 (R): HA 4.060 4.060 4.233 -0.173 RESID 403 (R): C 178.742 178.742 176.336 2.406 RESID 403 (R): CA 60.863 60.863 57.378 3.485 RESID 403 (R): CB 29.463 29.463 30.216 -0.753 RESID 403 (R): H 10.351 10.351 8.838 1.513 RESID 404 (A): N 119.191 119.191 120.830 -1.639 RESID 404 (A): HA 4.234 4.234 4.534 -0.300 RESID 404 (A): C 177.719 177.719 176.630 1.089 RESID 404 (A): CA 54.034 54.034 52.392 1.642 RESID 404 (A): CB 18.781 18.781 18.772 0.009 RESID 404 (A): H 8.993 8.993 8.138 0.855 RESID 405 (D): N 113.590 113.590 118.604 -5.014 RESID 405 (D): HA 4.993 4.993 4.774 0.219 RESID 405 (D): C 176.722 176.722 175.776 0.946 RESID 405 (D): CA 53.385 53.385 53.266 0.119 RESID 405 (D): CB 42.861 42.861 40.678 2.183 RESID 405 (D): H 7.682 7.682 8.164 -0.482 RESID 406 (E): N 122.708 122.708 122.133 0.575 RESID 406 (E): HA 3.070 3.070 4.022 -0.952 RESID 406 (E): C 176.516 176.516 177.382 -0.866 RESID 406 (E): CA 60.631 60.631 60.356 0.275 RESID 406 (E): CB 29.773 29.773 29.888 -0.115 RESID 406 (E): H 7.718 7.718 8.558 -0.840 RESID 407 (H): N 114.383 114.383 116.573 -2.190 RESID 407 (H): HA 4.240 4.240 4.228 0.012 RESID 407 (H): C 177.423 177.423 177.133 0.290 RESID 407 (H): CA 59.169 59.169 58.704 0.465 RESID 407 (H): CB 27.784 27.784 27.825 -0.041 RESID 407 (H): H 8.968 8.968 8.989 -0.021 RESID 408 (I): N 120.740 120.740 120.365 0.375 RESID 408 (I): HA 3.497 3.497 3.384 0.113 RESID 408 (I): C 176.712 176.712 177.015 -0.303 RESID 408 (I): CA 64.645 64.645 63.746 0.899 RESID 408 (I): CB 38.068 38.068 37.152 0.916 RESID 408 (I): H 6.892 6.892 6.938 -0.045 RESID 409 (A): N 120.791 120.791 122.009 -1.218 RESID 409 (A): HA 3.476 3.476 3.813 -0.337 RESID 409 (A): C 178.342 178.342 179.276 -0.934 RESID 409 (A): CA 55.587 55.587 54.746 0.841 RESID 409 (A): CB 17.885 17.885 17.945 -0.059 RESID 409 (A): H 7.699 7.699 7.547 0.152 RESID 410 (L): N 115.828 115.828 118.582 -2.754 RESID 410 (L): HA 3.834 3.834 3.949 -0.115 RESID 410 (L): C 178.629 178.629 179.028 -0.399 RESID 410 (L): CA 57.982 57.982 58.146 -0.164 RESID 410 (L): CB 41.298 41.298 41.164 0.134 RESID 410 (L): H 7.881 7.881 8.312 -0.431 RESID 411 (R): N 121.230 121.230 119.385 1.845 RESID 411 (R): HA 3.942 3.942 4.120 -0.178 RESID 411 (R): C 179.847 179.847 178.406 1.441 RESID 411 (R): CA 59.838 59.838 59.118 0.720 RESID 411 (R): CB 28.825 28.825 30.096 -1.271 RESID 411 (R): H 7.399 7.399 7.968 -0.569 RESID 412 (V): N 120.426 120.426 120.897 -0.471 RESID 412 (V): HA 3.306 3.306 3.797 -0.491 RESID 412 (V): C 176.961 176.961 177.602 -0.641 RESID 412 (V): CA 67.037 67.037 65.575 1.462 RESID 412 (V): CB 31.334 31.334 31.364 -0.031 RESID 412 (V): H 8.680 8.680 8.140 0.540 RESID 413 (R): N 120.592 120.592 119.010 1.582 RESID 413 (R): HA 3.837 3.837 4.194 -0.357 RESID 413 (R): C 177.859 177.859 179.760 -1.901 RESID 413 (R): CA 60.723 60.723 59.799 0.924 RESID 413 (R): CB 29.767 29.767 29.606 0.161 RESID 413 (R): H 8.419 8.419 8.359 0.060 RESID 414 (E): N 116.197 116.197 118.537 -2.340 RESID 414 (E): HA 4.001 4.001 4.236 -0.235 RESID 414 (E): C 178.769 178.769 178.725 0.044 RESID 414 (E): CA 59.263 59.263 58.531 0.732 RESID 414 (E): CB 29.323 29.323 29.305 0.018 RESID 414 (E): H 7.851 7.851 7.763 0.088 RESID 415 (K): N 122.677 122.677 120.038 2.639 RESID 415 (K): HA 4.190 4.190 4.093 0.097 RESID 415 (K): C 178.257 178.257 179.457 -1.200 RESID 415 (K): CA 59.027 59.027 59.134 -0.107 RESID 415 (K): CB 32.981 32.981 32.304 0.677 RESID 415 (K): H 8.252 8.252 7.588 0.664 RESID 416 (L): N 118.059 118.059 118.982 -0.923 RESID 416 (L): HA 3.821 3.821 4.138 -0.317 RESID 416 (L): C 179.178 179.178 178.170 1.008 RESID 416 (L): CA 58.437 58.437 57.942 0.495 RESID 416 (L): CB 41.014 41.014 41.839 -0.825 RESID 416 (L): H 8.532 8.532 8.544 -0.012 RESID 417 (E): N 118.026 118.026 118.119 -0.093 RESID 417 (E): HA 4.326 4.326 4.451 -0.125 RESID 417 (E): C 181.541 181.541 177.245 4.296 RESID 417 (E): CA 59.090 59.090 58.186 0.904 RESID 417 (E): CB 28.687 28.687 29.378 -0.691 RESID 417 (E): H 8.027 8.027 8.245 -0.218 RESID 418 (A): N 124.542 124.542 120.242 4.300 RESID 418 (A): HA 4.220 4.220 4.284 -0.064 RESID 418 (A): C 179.875 179.875 177.511 2.364 RESID 418 (A): CA 54.715 54.715 53.589 1.126 RESID 418 (A): CB 17.771 17.771 19.039 -1.268 RESID 418 (A): H 8.332 8.332 7.431 0.900 RESID 419 (L): N 118.734 118.734 115.847 2.887 RESID 419 (L): HA 4.334 4.334 4.694 -0.360 RESID 419 (L): C 176.606 176.606 177.791 -1.185 RESID 419 (L): CA 55.011 55.011 55.686 -0.675 RESID 419 (L): CB 41.788 41.788 43.665 -1.877 RESID 419 (L): H 7.810 7.810 8.178 -0.368 RESID 420 (G): N 105.310 105.310 105.987 -0.677 RESID 420 (G): C 173.651 173.651 173.613 0.038 RESID 420 (G): CA 45.299 45.299 45.925 -0.626 RESID 420 (G): H 7.686 7.686 8.010 -0.324 RESID 421 (V): N 123.290 123.290 123.506 -0.216 RESID 421 (V): HA 4.430 4.430 3.979 0.451 RESID 421 (V): CA 59.185 59.185 61.520 -2.334 RESID 421 (V): CB 30.438 30.438 32.563 -2.125 RESID 421 (V): H 8.047 8.047 8.146 -0.099 RESID 422 (P): HA 4.546 4.546 4.771 -0.225 RESID 422 (P): C 176.327 176.327 177.316 -0.989 RESID 422 (P): CA 62.616 62.616 62.629 -0.013 RESID 422 (P): CB 33.257 33.257 33.143 0.114 RESID 423 (D): N 112.147 112.147 117.703 -5.556 RESID 423 (D): HA 4.371 4.371 4.386 -0.015 RESID 423 (D): C 175.129 175.129 177.646 -2.517 RESID 423 (D): CA 55.186 55.186 56.059 -0.873 RESID 423 (D): CB 38.969 38.969 41.000 -2.031 RESID 423 (D): H 8.587 8.587 8.346 0.241 RESID 424 (G): N 106.024 106.024 110.239 -4.215 RESID 424 (G): C 173.482 173.482 172.391 1.091 RESID 424 (G): CA 42.862 42.862 44.861 -1.999 RESID 424 (G): H 8.351 8.351 8.358 -0.007 RESID 425 (A): N 118.974 118.974 121.126 -2.152 RESID 425 (A): HA 4.432 4.432 4.028 0.404 RESID 425 (A): C 176.170 176.170 174.251 1.919 RESID 425 (A): CA 50.699 50.699 51.410 -0.711 RESID 425 (A): CB 21.805 21.805 18.465 3.340 RESID 425 (A): H 7.132 7.132 6.773 0.359 RESID 426 (T): N 109.481 109.481 110.445 -0.964 RESID 426 (T): HA 5.010 5.010 4.661 0.349 RESID 426 (T): C 172.577 172.577 172.437 0.140 RESID 426 (T): CA 60.184 60.184 60.639 -0.455 RESID 426 (T): CB 70.135 70.135 71.282 -1.147 RESID 426 (T): H 8.235 8.235 7.934 0.301 RESID 427 (F): N 120.512 120.512 124.145 -3.633 RESID 427 (F): HA 4.470 4.470 4.836 -0.366 RESID 427 (F): C 171.194 171.194 173.217 -2.023 RESID 427 (F): CA 58.832 58.832 56.026 2.806 RESID 427 (F): CB 42.270 42.270 42.528 -0.258 RESID 427 (F): H 9.062 9.062 8.366 0.696 RESID 428 (C): N 127.207 127.207 125.086 2.121 RESID 428 (C): HA 3.662 3.662 4.701 -1.039 RESID 428 (C): C 173.340 173.340 173.197 0.143 RESID 428 (C): CA 56.585 56.585 56.336 0.249 RESID 428 (C): CB 27.599 27.599 30.191 -2.592 RESID 428 (C): H 7.581 7.581 8.255 -0.674 RESID 429 (E): N 127.820 127.820 124.867 2.953 RESID 429 (E): HA 4.118 4.118 3.709 0.409 RESID 429 (E): C 174.812 174.812 174.991 -0.179 RESID 429 (E): CA 56.700 56.700 57.507 -0.807 RESID 429 (E): CB 29.864 29.864 29.818 0.046 RESID 429 (E): H 8.567 8.567 8.255 0.312 RESID 430 (D): N 119.497 119.497 121.382 -1.885 RESID 430 (D): HA 4.537 4.537 4.512 0.025 RESID 430 (D): C 175.805 175.805 174.714 1.091 RESID 430 (D): CA 53.841 53.841 53.271 0.570 RESID 430 (D): CB 41.126 41.126 43.438 -2.312 RESID 430 (D): H 8.105 8.105 7.769 0.336 RESID 431 (F): N 119.730 119.730 121.106 -1.376 RESID 431 (F): HA 4.534 4.534 4.764 -0.230 RESID 431 (F): C 174.990 174.990 175.804 -0.814 RESID 431 (F): CA 57.977 57.977 57.842 0.135 RESID 431 (F): CB 39.428 39.428 39.666 -0.238 RESID 431 (F): H 7.766 7.766 8.319 -0.553 RESID 432 (Q): N 120.736 120.736 117.994 2.742 RESID 432 (Q): HA 4.277 4.277 4.527 -0.250 RESID 432 (Q): C 175.457 175.457 175.922 -0.465 RESID 432 (Q): CA 55.952 55.952 55.235 0.717 RESID 432 (Q): CB 29.511 29.511 29.215 0.296 RESID 432 (Q): H 8.176 8.176 8.127 0.049 RESID 433 (V): N 120.168 120.168 116.598 3.570 RESID 433 (V): HA 4.023 4.023 3.832 0.191 RESID 433 (V): C 175.658 175.658 176.535 -0.877 RESID 433 (V): CA 62.211 62.211 62.866 -0.655 RESID 433 (V): CB 32.768 32.768 32.383 0.386 RESID 433 (V): H 7.872 7.872 7.513 0.359 RESID 434 (H): N 122.265 122.265 118.016 4.249 RESID 434 (H): HA 4.768 4.768 4.318 0.450 RESID 434 (H): C 174.796 174.796 175.738 -0.942 RESID 434 (H): CA 55.152 55.152 57.039 -1.887 RESID 434 (H): CB 29.481 29.481 29.597 -0.116 RESID 434 (H): H 8.643 8.643 8.188 0.455 RESID 435 (G): N 110.149 110.149 107.791 2.358 RESID 435 (G): C 173.889 173.889 174.463 -0.574 RESID 435 (G): CA 45.142 45.142 44.843 0.299 RESID 435 (G): H 8.512 8.512 7.931 0.581 RESID 436 (R): N 120.632 120.632 119.942 0.690 RESID 436 (R): HA 4.335 4.335 4.554 -0.219 RESID 436 (R): C 177.201 177.201 176.314 0.887 RESID 436 (R): CA 56.625 56.625 55.037 1.588 RESID 436 (R): CB 30.504 30.504 30.894 -0.390 RESID 436 (R): H 8.427 8.427 7.978 0.450 RESID 437 (G): N 110.952 110.952 108.710 2.242 RESID 437 (G): C 174.365 174.365 175.134 -0.769 RESID 437 (G): CA 45.410 45.410 44.992 0.418 RESID 437 (G): H 8.701 8.701 8.163 0.538 RESID 438 (E): N 120.045 120.045 122.341 -2.296 RESID 438 (E): HA 4.304 4.304 4.269 0.035 RESID 438 (E): C 176.796 176.796 176.902 -0.106 RESID 438 (E): CA 57.056 57.056 57.082 -0.026 RESID 438 (E): CB 30.216 30.216 30.182 0.034 RESID 438 (E): H 8.247 8.247 8.581 -0.334 RESID 439 (L): N 120.676 120.676 115.680 4.996 RESID 439 (L): HA 4.421 4.421 4.648 -0.227 RESID 439 (L): C 177.683 177.683 176.923 0.760 RESID 439 (L): CA 54.883 54.883 53.910 0.973 RESID 439 (L): CB 42.792 42.792 43.328 -0.536 RESID 439 (L): H 8.301 8.301 7.589 0.712 RESID 440 (S): N 116.137 116.137 116.069 0.068 RESID 440 (S): HA 4.330 4.330 4.404 -0.074 RESID 440 (S): C 174.741 174.741 174.326 0.415 RESID 440 (S): CA 60.261 60.261 60.165 0.096 RESID 440 (S): CB 64.570 64.570 63.593 0.977 RESID 440 (S): H 9.072 9.072 8.759 0.312 RESID 441 (C): HA 3.796 3.796 4.184 -0.388 RESID 441 (C): CA 55.121 55.121 57.764 -2.643 RESID 442 (L): HA 3.204 3.204 3.985 -0.781 RESID 442 (L): C 177.954 177.954 177.515 0.439 RESID 442 (L): CA 57.904 57.904 58.140 -0.236 RESID 442 (L): CB 41.028 41.028 41.745 -0.717 RESID 443 (Q): N 118.090 118.090 118.793 -0.703 RESID 443 (Q): HA 3.545 3.545 3.998 -0.453 RESID 443 (Q): C 177.125 177.125 178.036 -0.911 RESID 443 (Q): CA 59.295 59.295 58.974 0.321 RESID 443 (Q): CB 28.633 28.633 28.016 0.617 RESID 443 (Q): H 8.701 8.701 8.422 0.279 RESID 444 (D): N 117.663 117.663 117.973 -0.310 RESID 444 (D): HA 4.385 4.385 4.136 0.249 RESID 444 (D): C 178.250 178.250 176.689 1.561 RESID 444 (D): CA 57.248 57.248 54.804 2.444 RESID 444 (D): CB 41.193 41.193 40.468 0.725 RESID 444 (D): H 7.381 7.381 8.111 -0.730 RESID 445 (A): N 120.878 120.878 121.810 -0.932 RESID 445 (A): HA 3.790 3.790 4.310 -0.520 RESID 445 (A): C 178.530 178.530 178.507 0.023 RESID 445 (A): CA 55.093 55.093 54.113 0.980 RESID 445 (A): CB 17.210 17.210 19.546 -2.336 RESID 445 (A): H 7.408 7.408 7.799 -0.391 RESID 446 (I): N 117.251 117.251 116.697 0.554 RESID 446 (I): HA 3.580 3.580 3.964 -0.384 RESID 446 (I): C 178.093 178.093 176.155 1.938 RESID 446 (I): CA 63.818 63.818 63.292 0.526 RESID 446 (I): CB 37.530 37.530 38.461 -0.931 RESID 446 (I): H 7.985 7.985 7.833 0.152 RESID 447 (D): N 118.338 118.338 117.637 0.701 RESID 447 (D): HA 4.395 4.395 4.731 -0.336 RESID 447 (D): C 177.383 177.383 177.182 0.201 RESID 447 (D): CA 56.603 56.603 56.205 0.398 RESID 447 (D): CB 40.505 40.505 41.686 -1.181 RESID 447 (D): H 8.539 8.539 7.673 0.866 RESID 448 (H): N 112.392 112.392 117.701 -5.309 RESID 448 (H): HA 4.630 4.630 4.728 -0.098 RESID 448 (H): C 171.362 171.362 175.919 -4.557 RESID 448 (H): CA 55.707 55.707 57.008 -1.301 RESID 448 (H): CB 28.505 28.505 30.032 -1.527 RESID 448 (H): H 7.422 7.422 7.652 -0.230 RESID 449 (S): N 111.448 111.448 114.815 -3.367 RESID 449 (S): HA 5.221 5.221 4.783 0.438 RESID 449 (S): C 174.161 174.161 175.389 -1.228 RESID 449 (S): CA 56.680 56.680 57.854 -1.174 RESID 449 (S): CB 66.508 66.508 64.458 2.050 RESID 449 (S): H 6.954 6.954 7.535 -0.581 RESID 450 (A): N 123.672 123.672 127.556 -3.884 RESID 450 (A): HA 4.237 4.237 4.068 0.169 RESID 450 (A): C 176.909 176.909 177.204 -0.295 RESID 450 (A): CA 54.355 54.355 54.117 0.238 RESID 450 (A): CB 19.101 19.101 19.024 0.077 RESID 450 (A): H 7.874 7.874 8.489 -0.615 RESID 451 (F): N 112.470 112.470 115.458 -2.988 RESID 451 (F): HA 5.155 5.155 4.785 0.370 RESID 451 (F): C 174.385 174.385 175.063 -0.678 RESID 451 (F): CA 57.285 57.285 56.420 0.865 RESID 451 (F): CB 43.405 43.405 41.206 2.199 RESID 451 (F): H 7.393 7.393 7.934 -0.541 RESID 452 (I): N 122.539 122.539 122.136 0.403 RESID 452 (I): HA 4.682 4.682 4.420 0.262 RESID 452 (I): C 174.010 174.010 174.950 -0.940 RESID 452 (I): CA 59.149 59.149 60.738 -1.589 RESID 452 (I): CB 39.219 39.219 38.034 1.185 RESID 452 (I): H 9.134 9.134 9.303 -0.169 RESID 453 (I): N 127.025 127.025 127.121 -0.096 RESID 453 (I): HA 5.154 5.154 4.810 0.344 RESID 453 (I): C 174.996 174.996 175.285 -0.289 RESID 453 (I): CA 59.263 59.263 60.382 -1.119 RESID 453 (I): CB 39.141 39.141 39.653 -0.512 RESID 453 (I): H 9.503 9.503 8.291 1.212 RESID 454 (L): N 126.225 126.225 128.096 -1.871 RESID 454 (L): HA 4.603 4.603 4.657 -0.054 RESID 454 (L): C 174.221 174.221 176.256 -2.035 RESID 454 (L): CA 53.036 53.036 53.779 -0.743 RESID 454 (L): CB 42.323 42.323 42.188 0.135 RESID 454 (L): H 8.369 8.369 9.011 -0.642 RESID 455 (L): N 125.659 125.659 127.466 -1.807 RESID 455 (L): HA 4.484 4.484 4.412 0.072 RESID 455 (L): C 173.203 173.203 175.494 -2.291 RESID 455 (L): CA 54.758 54.758 54.038 0.719 RESID 455 (L): CB 41.497 41.497 41.661 -0.164 RESID 455 (L): H 7.591 7.591 8.376 -0.785 RESID 456 (L): N 126.964 126.964 129.323 -2.359 RESID 456 (L): HA 4.137 4.137 4.608 -0.471 RESID 456 (L): C 174.980 174.980 175.970 -0.990 RESID 456 (L): CA 56.301 56.301 55.068 1.233 RESID 456 (L): CB 41.287 41.287 40.031 1.256 RESID 456 (L): H 8.626 8.626 9.124 -0.498 RESID 457 (T): N 112.944 112.944 113.035 -0.091 RESID 457 (T): HA 4.732 4.732 4.850 -0.118 RESID 457 (T): C 176.340 176.340 175.695 0.645 RESID 457 (T): CA 59.673 59.673 60.382 -0.709 RESID 457 (T): CB 72.992 72.992 72.524 0.468 RESID 457 (T): H 7.172 7.172 8.074 -0.902 RESID 458 (S): N 114.953 114.953 120.162 -5.209 RESID 458 (S): HA 4.427 4.427 4.284 0.143 RESID 458 (S): C 174.864 174.864 175.593 -0.729 RESID 458 (S): CA 60.852 60.852 61.007 -0.155 RESID 458 (S): CB 63.075 63.075 63.055 0.020 RESID 458 (S): H 9.180 9.180 9.230 -0.050 RESID 459 (N): N 116.690 116.690 118.409 -1.719 RESID 459 (N): HA 4.802 4.802 4.765 0.037 RESID 459 (N): C 173.978 173.978 174.609 -0.631 RESID 459 (N): CA 53.906 53.906 55.165 -1.259 RESID 459 (N): CB 39.680 39.680 39.279 0.401 RESID 459 (N): H 8.755 8.755 8.042 0.713 RESID 460 (F): N 122.883 122.883 119.482 3.401 RESID 460 (F): HA 4.590 4.590 4.606 -0.016 RESID 460 (F): C 173.986 173.986 173.869 0.117 RESID 460 (F): CA 57.737 57.737 56.605 1.132 RESID 460 (F): CB 42.103 42.103 41.590 0.513 RESID 460 (F): H 7.585 7.585 7.970 -0.385 RESID 461 (D): HA 4.668 4.668 4.782 -0.114 RESID 461 (D): C 175.420 175.420 176.026 -0.606 RESID 461 (D): CA 52.128 52.128 53.117 -0.989 RESID 461 (D): CB 39.880 39.880 42.163 -2.284 RESID 462 (C): N 126.268 126.268 120.638 5.630 RESID 462 (C): HA 3.866 3.866 4.299 -0.433 RESID 462 (C): C 175.322 175.322 176.567 -1.245 RESID 462 (C): CA 62.349 62.349 60.488 1.861 RESID 462 (C): CB 27.376 27.376 28.146 -0.770 RESID 462 (C): H 8.550 8.550 8.904 -0.354 RESID 463 (R): N 119.481 119.481 120.346 -0.865 RESID 463 (R): HA 3.810 3.810 3.980 -0.170 RESID 463 (R): C 178.671 178.671 178.282 0.389 RESID 463 (R): CA 60.125 60.125 58.960 1.165 RESID 463 (R): CB 29.937 29.937 29.506 0.431 RESID 463 (R): H 8.365 8.365 8.323 0.042 RESID 464 (L): N 120.291 120.291 119.900 0.391 RESID 464 (L): HA 4.116 4.116 4.438 -0.322 RESID 464 (L): C 179.247 179.247 177.902 1.345 RESID 464 (L): CA 57.489 57.489 57.154 0.335 RESID 464 (L): CB 41.993 41.993 42.036 -0.043 RESID 464 (L): H 7.805 7.805 7.459 0.346 RESID 465 (S): N 113.466 113.466 116.115 -2.649 RESID 465 (S): HA 4.251 4.251 4.317 -0.066 RESID 465 (S): C 176.518 176.518 176.930 -0.412 RESID 465 (S): CA 62.493 62.493 61.302 1.191 RESID 465 (S): CB 63.303 63.303 63.054 0.249 RESID 465 (S): H 7.802 7.802 7.689 0.113 RESID 466 (L): N 119.694 119.694 122.438 -2.744 RESID 466 (L): HA 4.001 4.001 4.073 -0.072 RESID 466 (L): C 178.781 178.781 178.759 0.022 RESID 466 (L): CA 58.052 58.052 57.879 0.173 RESID 466 (L): CB 41.918 41.918 41.157 0.761 RESID 466 (L): H 8.595 8.595 8.581 0.014 RESID 467 (H): N 117.017 117.017 117.747 -0.730 RESID 467 (H): HA 4.422 4.422 4.396 0.026 RESID 467 (H): C 177.523 177.523 177.798 -0.275 RESID 467 (H): CA 59.525 59.525 59.098 0.427 RESID 467 (H): CB 28.590 28.590 29.746 -1.156 RESID 467 (H): H 7.743 7.743 8.115 -0.372 RESID 468 (Q): N 118.167 118.167 118.951 -0.784 RESID 468 (Q): HA 3.981 3.981 3.826 0.155 RESID 468 (Q): C 179.384 179.384 178.287 1.097 RESID 468 (Q): CA 59.157 59.157 58.694 0.463 RESID 468 (Q): CB 28.533 28.533 28.934 -0.401 RESID 468 (Q): H 8.420 8.420 8.224 0.196 RESID 469 (V): N 120.824 120.824 120.897 -0.073 RESID 469 (V): HA 3.463 3.463 3.490 -0.027 RESID 469 (V): C 177.180 177.180 177.100 0.080 RESID 469 (V): CA 66.848 66.848 66.688 0.160 RESID 469 (V): CB 31.971 31.971 31.961 0.010 RESID 469 (V): H 8.845 8.845 8.319 0.526 RESID 470 (N): N 117.970 117.970 116.425 1.545 RESID 470 (N): HA 4.413 4.413 4.326 0.087 RESID 470 (N): C 178.126 178.126 177.636 0.490 RESID 470 (N): CA 56.565 56.565 56.514 0.051 RESID 470 (N): CB 38.097 38.097 38.373 -0.276 RESID 470 (N): H 8.542 8.542 8.208 0.334 RESID 471 (Q): N 118.154 118.154 118.677 -0.523 RESID 471 (Q): HA 3.966 3.966 4.181 -0.215 RESID 471 (Q): C 178.467 178.467 178.055 0.412 RESID 471 (Q): CA 58.794 58.794 58.255 0.539 RESID 471 (Q): CB 28.663 28.663 28.582 0.081 RESID 471 (Q): H 8.019 8.019 7.951 0.068 RESID 472 (A): N 121.731 121.731 121.671 0.060 RESID 472 (A): HA 4.361 4.361 4.424 -0.063 RESID 472 (A): C 180.088 180.088 179.918 0.170 RESID 472 (A): CA 54.335 54.335 54.590 -0.255 RESID 472 (A): CB 18.402 18.402 18.220 0.182 RESID 472 (A): H 7.899 7.899 8.322 -0.423 RESID 473 (M): N 116.582 116.582 116.912 -0.330 RESID 473 (M): HA 4.202 4.202 4.263 -0.061 RESID 473 (M): C 177.580 177.580 177.543 0.037 RESID 473 (M): CA 58.135 58.135 58.812 -0.677 RESID 473 (M): CB 33.074 33.074 33.533 -0.459 RESID 473 (M): H 8.282 8.282 8.229 0.053 RESID 474 (M): N 116.477 116.477 114.818 1.659 RESID 474 (M): HA 4.367 4.367 4.380 -0.013 RESID 474 (M): C 177.172 177.172 177.620 -0.448 RESID 474 (M): CA 56.718 56.718 57.420 -0.702 RESID 474 (M): CB 32.286 32.286 32.499 -0.214 RESID 474 (M): H 7.767 7.767 7.913 -0.146 RESID 475 (S): N 113.601 113.601 116.925 -3.324 RESID 475 (S): HA 4.364 4.364 4.372 -0.008 RESID 475 (S): C 174.095 174.095 175.068 -0.973 RESID 475 (S): CA 59.427 59.427 59.838 -0.411 RESID 475 (S): CB 63.546 63.546 64.258 -0.712 RESID 475 (S): H 7.724 7.724 8.092 -0.368 RESID 476 (N): N 119.377 119.377 119.925 -0.548 RESID 476 (N): HA 4.771 4.771 4.967 -0.196 RESID 476 (N): C 175.523 175.523 174.330 1.193 RESID 476 (N): CA 52.976 52.976 52.397 0.579 RESID 476 (N): CB 38.831 38.831 39.208 -0.377 RESID 476 (N): H 7.751 7.751 7.837 -0.086 RESID 477 (L): N 122.218 122.218 121.725 0.493 RESID 477 (L): HA 4.229 4.229 4.363 -0.134 RESID 477 (L): C 178.368 178.368 178.269 0.099 RESID 477 (L): CA 56.784 56.784 56.779 0.005 RESID 477 (L): CB 41.917 41.917 42.395 -0.478 RESID 477 (L): H 8.473 8.473 8.272 0.201 RESID 478 (T): N 110.640 110.640 112.109 -1.469 RESID 478 (T): HA 4.305 4.305 4.107 0.198 RESID 478 (T): C 174.848 174.848 175.510 -0.662 RESID 478 (T): CA 62.686 62.686 64.302 -1.616 RESID 478 (T): CB 69.360 69.360 68.398 0.962 RESID 478 (T): H 8.094 8.094 7.904 0.190 RESID 479 (R): N 121.396 121.396 120.223 1.173 RESID 479 (R): HA 4.350 4.350 4.463 -0.113 RESID 479 (R): C 175.894 175.894 177.582 -1.688 RESID 479 (R): CA 56.119 56.119 58.516 -2.397 RESID 479 (R): CB 30.491 30.491 30.137 0.354 RESID 479 (R): H 7.856 7.856 8.167 -0.311 RESID 480 (Q): N 120.474 120.474 114.278 6.196 RESID 480 (Q): HA 4.344 4.344 4.524 -0.180 RESID 480 (Q): C 176.391 176.391 176.494 -0.103 RESID 480 (Q): CA 56.185 56.185 54.872 1.313 RESID 480 (Q): CB 29.389 29.389 29.602 -0.213 RESID 480 (Q): H 8.300 8.300 7.787 0.513 RESID 481 (G): N 109.316 109.316 110.648 -1.332 RESID 481 (G): C 173.483 173.483 174.918 -1.435 RESID 481 (G): CA 45.150 45.150 46.035 -0.885 RESID 481 (G): H 8.432 8.432 8.054 0.378 RESID 482 (S): N 116.049 116.049 115.702 0.347 RESID 482 (S): HA 4.809 4.809 4.937 -0.128 RESID 482 (S): CA 56.710 56.710 55.209 1.501 RESID 482 (S): CB 63.840 63.840 65.026 -1.186 RESID 482 (S): H 8.136 8.136 8.629 -0.493 RESID 483 (P): HA 4.457 4.457 4.601 -0.144 RESID 483 (P): C 176.685 176.685 176.469 0.216 RESID 483 (P): CA 64.404 64.404 63.269 1.135 RESID 483 (P): CB 31.819 31.819 31.916 -0.097 RESID 484 (D): N 116.015 116.015 118.674 -2.659 RESID 484 (D): HA 4.684 4.684 4.678 0.006 RESID 484 (D): C 176.477 176.477 175.837 0.640 RESID 484 (D): CA 54.486 54.486 53.606 0.880 RESID 484 (D): CB 40.090 40.090 39.991 0.099 RESID 484 (D): H 8.215 8.215 8.179 0.036 RESID 485 (C): N 114.917 114.917 115.507 -0.590 RESID 485 (C): HA 4.764 4.764 4.665 0.099 RESID 485 (C): C 172.623 172.623 173.114 -0.491 RESID 485 (C): CA 58.736 58.736 56.401 2.335 RESID 485 (C): CB 28.711 28.711 29.239 -0.528 RESID 485 (C): H 7.875 7.875 7.815 0.060 RESID 486 (V): N 122.703 122.703 122.196 0.507 RESID 486 (V): HA 4.885 4.885 5.070 -0.185 RESID 486 (V): C 174.671 174.671 174.561 0.110 RESID 486 (V): CA 62.191 62.191 61.229 0.962 RESID 486 (V): CB 31.878 31.878 33.660 -1.782 RESID 486 (V): H 7.775 7.775 7.445 0.330 RESID 487 (I): N 127.073 127.073 126.261 0.812 RESID 487 (I): HA 5.020 5.020 4.700 0.320 RESID 487 (I): CA 56.763 56.763 57.815 -1.052 RESID 487 (I): CB 40.430 40.430 39.539 0.891 RESID 487 (I): H 9.441 9.441 9.177 0.264 RESID 488 (P): HA 4.798 4.798 5.101 -0.303 RESID 488 (P): C 174.156 174.156 176.741 -2.585 RESID 488 (P): CA 62.663 62.663 62.066 0.597 RESID 488 (P): CB 32.733 32.733 30.329 2.404 RESID 489 (F): N 128.443 128.443 126.141 2.302 RESID 489 (F): HA 5.295 5.295 4.909 0.386 RESID 489 (F): C 173.121 173.121 174.580 -1.459 RESID 489 (F): CA 55.966 55.966 58.306 -2.340 RESID 489 (F): CB 44.840 44.840 42.531 2.309 RESID 489 (F): H 9.412 9.412 9.124 0.288 RESID 490 (L): N 131.955 131.955 122.561 9.394 RESID 490 (L): HA 5.329 5.329 5.223 0.106 RESID 490 (L): C 172.959 172.959 174.049 -1.090 RESID 490 (L): CA 50.978 50.978 52.050 -1.072 RESID 490 (L): CB 43.677 43.677 45.611 -1.934 RESID 490 (L): H 8.632 8.632 8.106 0.526 RESID 491 (P): HA 5.309 5.309 4.613 0.696 RESID 491 (P): C 177.377 177.377 175.828 1.549 RESID 491 (P): CA 61.775 61.775 62.166 -0.391 RESID 491 (P): CB 32.699 32.699 33.208 -0.509 RESID 492 (L): N 118.486 118.486 118.232 0.254 RESID 492 (L): HA 2.917 2.917 4.306 -1.389 RESID 492 (L): C 178.113 178.113 177.975 0.138 RESID 492 (L): CA 57.082 57.082 56.479 0.603 RESID 492 (L): CB 42.076 42.076 41.672 0.404 RESID 492 (L): H 7.964 7.964 8.170 -0.206 RESID 493 (E): N 115.754 115.754 118.765 -3.011 RESID 493 (E): HA 3.953 3.953 4.228 -0.275 RESID 493 (E): C 177.226 177.226 176.555 0.671 RESID 493 (E): CA 59.863 59.863 58.048 1.815 RESID 493 (E): CB 29.576 29.576 29.828 -0.252 RESID 493 (E): H 10.158 10.158 8.145 2.013 RESID 494 (S): N 114.896 114.896 111.121 3.775 RESID 494 (S): HA 4.887 4.887 5.003 -0.116 RESID 494 (S): C 172.574 172.574 173.377 -0.803 RESID 494 (S): CA 56.566 56.566 57.136 -0.570 RESID 494 (S): CB 65.456 65.456 66.251 -0.795 RESID 494 (S): H 8.004 8.004 7.884 0.120 RESID 495 (S): N 116.610 116.610 114.283 2.327 RESID 495 (S): HA 4.900 4.900 4.994 -0.094 RESID 495 (S): CA 55.233 55.233 55.608 -0.375 RESID 495 (S): CB 64.160 64.160 64.686 -0.526 RESID 495 (S): H 8.408 8.408 7.879 0.529 RESID 496 (P): HA 4.085 4.085 4.496 -0.411 RESID 496 (P): C 177.827 177.827 177.934 -0.107 RESID 496 (P): CA 65.064 65.064 64.868 0.196 RESID 496 (P): CB 31.532 31.532 31.964 -0.432 RESID 497 (A): N 118.439 118.439 121.157 -2.718 RESID 497 (A): HA 4.222 4.222 4.205 0.017 RESID 497 (A): C 178.406 178.406 178.347 0.059 RESID 497 (A): CA 53.478 53.478 54.135 -0.656 RESID 497 (A): CB 18.556 18.556 18.343 0.213 RESID 497 (A): H 7.847 7.847 8.034 -0.187 RESID 498 (Q): N 115.038 115.038 115.664 -0.626 RESID 498 (Q): HA 4.253 4.253 4.199 0.054 RESID 498 (Q): C 176.017 176.017 176.120 -0.103 RESID 498 (Q): CA 56.201 56.201 56.457 -0.256 RESID 498 (Q): CB 29.422 29.422 28.673 0.749 RESID 498 (Q): H 7.731 7.731 7.744 -0.013 RESID 499 (L): N 118.979 118.979 118.713 0.266 RESID 499 (L): HA 4.456 4.456 4.530 -0.074 RESID 499 (L): C 176.893 176.893 176.478 0.415 RESID 499 (L): CA 53.915 53.915 53.685 0.230 RESID 499 (L): CB 41.798 41.798 42.928 -1.129 RESID 499 (L): H 7.309 7.309 7.328 -0.019 RESID 500 (S): N 117.969 117.969 114.621 3.348 RESID 500 (S): HA 4.476 4.476 4.442 0.034 RESID 500 (S): C 176.276 176.276 176.358 -0.082 RESID 500 (S): CA 58.151 58.151 57.818 0.333 RESID 500 (S): CB 64.215 64.215 64.061 0.154 RESID 500 (S): H 8.594 8.594 8.478 0.116 RESID 501 (S): N 119.474 119.474 118.146 1.328 RESID 501 (S): HA 4.262 4.262 4.334 -0.072 RESID 501 (S): C 176.280 176.280 174.950 1.330 RESID 501 (S): CA 61.372 61.372 60.719 0.653 RESID 501 (S): CB 62.704 62.704 62.980 -0.276 RESID 501 (S): H 9.124 9.124 8.852 0.272 RESID 502 (D): N 120.361 120.361 121.069 -0.708 RESID 502 (D): HA 4.545 4.545 4.653 -0.108 RESID 502 (D): C 177.585 177.585 178.155 -0.570 RESID 502 (D): CA 56.055 56.055 56.379 -0.324 RESID 502 (D): CB 40.505 40.505 40.941 -0.436 RESID 502 (D): H 8.519 8.519 8.405 0.114 RESID 503 (T): N 116.891 116.891 117.959 -1.068 RESID 503 (T): HA 3.865 3.865 3.897 -0.032 RESID 503 (T): C 175.374 175.374 175.943 -0.569 RESID 503 (T): CA 66.725 66.725 67.077 -0.352 RESID 503 (T): CB 68.424 68.424 68.744 -0.320 RESID 503 (T): H 7.943 7.943 7.700 0.243 RESID 504 (A): N 122.073 122.073 122.099 -0.026 RESID 504 (A): HA 3.913 3.913 4.078 -0.165 RESID 504 (A): C 180.589 180.589 179.162 1.427 RESID 504 (A): CA 55.519 55.519 54.931 0.589 RESID 504 (A): CB 17.798 17.798 18.024 -0.226 RESID 504 (A): H 8.339 8.339 8.286 0.053 RESID 505 (S): N 112.529 112.529 113.282 -0.753 RESID 505 (S): HA 4.264 4.264 4.350 -0.086 RESID 505 (S): C 177.262 177.262 176.563 0.699 RESID 505 (S): CA 61.102 61.102 60.666 0.436 RESID 505 (S): CB 62.834 62.834 63.205 -0.371 RESID 505 (S): H 8.028 8.028 7.989 0.039 RESID 506 (L): N 122.315 122.315 121.830 0.485 RESID 506 (L): HA 4.179 4.179 4.145 0.034 RESID 506 (L): C 178.247 178.247 178.059 0.188 RESID 506 (L): CA 57.170 57.170 57.793 -0.623 RESID 506 (L): CB 42.410 42.410 42.472 -0.062 RESID 506 (L): H 7.914 7.914 8.156 -0.242 RESID 507 (L): N 113.786 113.786 112.191 1.595 RESID 507 (L): HA 4.388 4.388 4.843 -0.455 RESID 507 (L): C 176.983 176.983 175.963 1.020 RESID 507 (L): CA 53.773 53.773 52.916 0.857 RESID 507 (L): CB 41.377 41.377 41.177 0.200 RESID 507 (L): H 7.535 7.535 7.936 -0.401 RESID 508 (S): N 114.943 114.943 117.103 -2.160 RESID 508 (S): HA 4.172 4.172 4.258 -0.086 RESID 508 (S): C 175.612 175.612 175.338 0.274 RESID 508 (S): CA 60.682 60.682 59.772 0.910 RESID 508 (S): CB 63.232 63.232 62.479 0.753 RESID 508 (S): H 7.294 7.294 7.350 -0.056 RESID 509 (G): N 112.678 112.678 115.424 -2.746 RESID 509 (G): C 173.877 173.877 174.090 -0.213 RESID 509 (G): CA 45.151 45.151 44.777 0.374 RESID 509 (G): H 8.852 8.852 8.259 0.593 RESID 510 (L): N 119.823 119.823 121.989 -2.166 RESID 510 (L): HA 4.765 4.765 4.336 0.429 RESID 510 (L): C 177.267 177.267 177.119 0.148 RESID 510 (L): CA 53.729 53.729 54.941 -1.212 RESID 510 (L): CB 42.739 42.739 43.048 -0.309 RESID 510 (L): H 7.665 7.665 7.940 -0.275 RESID 511 (V): N 125.049 125.049 120.621 4.428 RESID 511 (V): HA 3.855 3.855 4.100 -0.245 RESID 511 (V): C 174.073 174.073 174.436 -0.363 RESID 511 (V): CA 63.436 63.436 61.207 2.229 RESID 511 (V): CB 31.604 31.604 32.184 -0.580 RESID 511 (V): H 8.984 8.984 8.382 0.602 RESID 512 (R): N 122.701 122.701 127.355 -4.654 RESID 512 (R): HA 4.843 4.843 4.367 0.476 RESID 512 (R): C 176.203 176.203 175.617 0.586 RESID 512 (R): CA 54.550 54.550 56.277 -1.727 RESID 512 (R): CB 32.540 32.540 30.744 1.796 RESID 512 (R): H 8.019 8.019 8.381 -0.362 RESID 513 (L): N 123.391 123.391 128.714 -5.323 RESID 513 (L): HA 4.516 4.516 4.528 -0.012 RESID 513 (L): C 173.815 173.815 174.648 -0.833 RESID 513 (L): CA 53.633 53.633 53.873 -0.240 RESID 513 (L): CB 44.462 44.462 43.628 0.834 RESID 513 (L): H 8.517 8.517 8.789 -0.272 RESID 514 (D): N 122.790 122.790 121.878 0.912 RESID 514 (D): HA 4.848 4.848 4.625 0.223 RESID 514 (D): C 176.629 176.629 175.837 0.792 RESID 514 (D): CA 52.123 52.123 52.313 -0.190 RESID 514 (D): CB 41.785 41.785 43.581 -1.796 RESID 514 (D): H 8.688 8.688 8.463 0.225 RESID 515 (E): N 128.436 128.436 122.767 5.669 RESID 515 (E): HA 2.750 2.750 3.345 -0.595 RESID 515 (E): C 176.209 176.209 176.306 -0.097 RESID 515 (E): CA 56.896 56.896 56.749 0.147 RESID 515 (E): CB 30.960 30.960 29.694 1.266 RESID 515 (E): H 8.598 8.598 7.674 0.924 RESID 516 (H): N 110.701 110.701 114.756 -4.055 RESID 516 (H): HA 4.081 4.081 4.688 -0.607 RESID 516 (H): C 175.565 175.565 174.914 0.651 RESID 516 (H): CA 56.858 56.858 54.534 2.324 RESID 516 (H): CB 27.897 27.897 29.405 -1.508 RESID 516 (H): H 8.553 8.553 7.737 0.816 RESID 517 (S): N 112.045 112.045 115.980 -3.935 RESID 517 (S): HA 4.308 4.308 4.575 -0.267 RESID 517 (S): C 177.157 177.157 175.332 1.825 RESID 517 (S): CA 58.186 58.186 57.415 0.771 RESID 517 (S): CB 63.986 63.986 64.795 -0.809 RESID 517 (S): H 7.512 7.512 7.373 0.139 RESID 518 (Q): N 127.884 127.884 123.787 4.097 RESID 518 (Q): HA 4.297 4.297 4.430 -0.133 RESID 518 (Q): C 177.235 177.235 176.422 0.813 RESID 518 (Q): CA 58.422 58.422 57.571 0.851 RESID 518 (Q): CB 28.735 28.735 28.547 0.188 RESID 518 (Q): H 9.310 9.310 8.760 0.550 RESID 519 (I): N 111.667 111.667 120.124 -8.457 RESID 519 (I): HA 4.798 4.798 4.232 0.566 RESID 519 (I): C 175.253 175.253 176.706 -1.453 RESID 519 (I): CA 60.200 60.200 61.260 -1.060 RESID 519 (I): CB 38.015 38.015 38.787 -0.772 RESID 519 (I): H 7.921 7.921 7.967 -0.046 RESID 520 (F): N 121.682 121.682 123.317 -1.635 RESID 520 (F): HA 4.072 4.072 3.920 0.152 RESID 520 (F): C 175.723 175.723 176.197 -0.474 RESID 520 (F): CA 61.984 61.984 61.916 0.068 RESID 520 (F): CB 39.425 39.425 38.507 0.918 RESID 520 (F): H 7.367 7.367 8.448 -1.081 RESID 521 (A): N 118.619 118.619 122.220 -3.601 RESID 521 (A): HA 3.617 3.617 3.506 0.111 RESID 521 (A): C 180.586 180.586 179.241 1.345 RESID 521 (A): CA 55.880 55.880 55.030 0.850 RESID 521 (A): CB 17.752 17.752 18.240 -0.488 RESID 521 (A): H 8.944 8.944 8.590 0.354 RESID 522 (R): N 119.417 119.417 117.267 2.150 RESID 522 (R): HA 4.070 4.070 4.129 -0.059 RESID 522 (R): C 178.525 178.525 178.192 0.333 RESID 522 (R): CA 58.514 58.514 58.161 0.353 RESID 522 (R): CB 29.929 29.929 29.790 0.139 RESID 522 (R): H 7.688 7.688 8.388 -0.700 RESID 523 (K): N 120.201 120.201 118.580 1.621 RESID 523 (K): HA 3.998 3.998 4.161 -0.163 RESID 523 (K): C 180.766 180.766 178.524 2.242 RESID 523 (K): CA 59.113 59.113 57.999 1.114 RESID 523 (K): CB 31.681 31.681 32.362 -0.681 RESID 523 (K): H 8.144 8.144 7.478 0.666 RESID 524 (V): N 122.946 122.946 120.517 2.429 RESID 524 (V): HA 3.206 3.206 3.769 -0.563 RESID 524 (V): C 177.447 177.447 176.569 0.878 RESID 524 (V): CA 67.707 67.707 64.744 2.963 RESID 524 (V): CB 31.564 31.564 31.593 -0.029 RESID 524 (V): H 8.499 8.499 8.200 0.299 RESID 525 (A): N 121.366 121.366 120.937 0.429 RESID 525 (A): HA 4.059 4.059 4.091 -0.032 RESID 525 (A): C 179.495 179.495 178.854 0.641 RESID 525 (A): CA 54.805 54.805 54.818 -0.013 RESID 525 (A): CB 17.868 17.868 18.097 -0.229 RESID 525 (A): H 7.531 7.531 8.295 -0.764 RESID 526 (N): N 112.552 112.552 115.888 -3.336 RESID 526 (N): HA 4.485 4.485 4.641 -0.156 RESID 526 (N): C 176.029 176.029 177.998 -1.969 RESID 526 (N): CA 54.791 54.791 55.792 -1.001 RESID 526 (N): CB 39.349 39.349 38.347 1.002 RESID 526 (N): H 7.811 7.811 7.661 0.150 RESID 527 (T): N 116.217 116.217 117.535 -1.318 RESID 527 (T): HA 3.811 3.811 3.985 -0.174 RESID 527 (T): C 174.620 174.620 176.350 -1.730 RESID 527 (T): CA 65.862 65.862 65.247 0.615 RESID 527 (T): CB 69.388 69.388 68.861 0.527 RESID 527 (T): H 7.710 7.710 7.753 -0.043 RESID 528 (F): N 119.741 119.741 121.488 -1.747 RESID 528 (F): HA 4.222 4.222 4.774 -0.552 RESID 528 (F): C 174.476 174.476 174.936 -0.460 RESID 528 (F): CA 56.401 56.401 57.450 -1.049 RESID 528 (F): CB 37.728 37.728 36.981 0.747 RESID 528 (F): H 7.733 7.733 8.249 -0.516 RESID 529 (K): N 119.379 119.379 121.118 -1.739 RESID 529 (K): HA 4.604 4.604 4.342 0.262 RESID 529 (K): C 176.161 176.161 176.412 -0.251 RESID 529 (K): CA 54.778 54.778 57.254 -2.476 RESID 529 (K): CB 32.836 32.836 32.361 0.474 RESID 529 (K): H 7.092 7.092 7.430 -0.338 RESID 530 (P): HA 4.332 4.332 4.341 -0.009 RESID 530 (P): C 178.716 178.716 177.874 0.842 RESID 530 (P): CA 66.015 66.015 65.465 0.550 RESID 530 (P): CB 32.163 32.163 31.906 0.257 RESID 531 (H): N 114.389 114.389 117.520 -3.131 RESID 531 (H): HA 4.511 4.511 4.376 0.135 RESID 531 (H): C 177.418 177.418 177.355 0.063 RESID 531 (H): CA 58.915 58.915 58.098 0.817 RESID 531 (H): CB 28.954 28.954 28.003 0.951 RESID 531 (H): H 8.886 8.886 8.339 0.547 RESID 532 (R): N 120.008 120.008 119.811 0.197 RESID 532 (R): HA 4.275 4.275 4.338 -0.063 RESID 532 (R): C 178.359 178.359 177.904 0.455 RESID 532 (R): CA 57.885 57.885 57.655 0.230 RESID 532 (R): CB 30.175 30.175 30.081 0.094 RESID 532 (R): H 7.484 7.484 7.934 -0.450 RESID 533 (L): N 119.739 119.739 121.172 -1.433 RESID 533 (L): HA 4.155 4.155 4.008 0.147 RESID 533 (L): C 179.339 179.339 179.268 0.071 RESID 533 (L): CA 57.764 57.764 58.696 -0.931 RESID 533 (L): CB 40.910 40.910 41.553 -0.643 RESID 533 (L): H 7.914 7.914 8.225 -0.311 RESID 534 (Q): N 118.297 118.297 115.928 2.369 RESID 534 (Q): HA 4.063 4.063 4.027 0.036 RESID 534 (Q): C 178.342 178.342 178.563 -0.221 RESID 534 (Q): CA 58.353 58.353 58.504 -0.151 RESID 534 (Q): CB 28.372 28.372 28.476 -0.104 RESID 534 (Q): H 8.500 8.500 8.115 0.385 RESID 535 (A): N 122.656 122.656 121.748 0.908 RESID 535 (A): HA 4.228 4.228 4.140 0.088 RESID 535 (A): C 180.402 180.402 179.215 1.187 RESID 535 (A): CA 54.676 54.676 53.681 0.995 RESID 535 (A): CB 18.251 18.251 18.337 -0.086 RESID 535 (A): H 7.927 7.927 7.705 0.222 RESID 536 (R): N 118.026 118.026 118.653 -0.627 RESID 536 (R): HA 4.222 4.222 4.055 0.167 RESID 536 (R): C 178.212 178.212 177.544 0.668 RESID 536 (R): CA 57.615 57.615 58.567 -0.952 RESID 536 (R): CB 28.892 28.892 30.111 -1.219 RESID 536 (R): H 7.999 7.999 8.170 -0.171 RESID 537 (K): N 121.601 121.601 115.752 5.849 RESID 537 (K): HA 3.203 3.203 4.468 -1.265 RESID 537 (K): C 177.673 177.673 176.635 1.038 RESID 537 (K): CA 58.975 58.975 57.101 1.874 RESID 537 (K): CB 32.123 32.123 32.718 -0.595 RESID 537 (K): H 8.030 8.030 7.590 0.440 RESID 538 (A): N 121.203 121.203 121.726 -0.523 RESID 538 (A): HA 4.118 4.118 4.650 -0.532 RESID 538 (A): C 180.306 180.306 178.755 1.551 RESID 538 (A): CA 54.621 54.621 53.169 1.452 RESID 538 (A): CB 18.087 18.087 18.408 -0.321 RESID 538 (A): H 8.129 8.129 7.566 0.563 RESID 539 (M): N 117.981 117.981 117.322 0.659 RESID 539 (M): HA 4.247 4.247 4.143 0.104 RESID 539 (M): C 177.675 177.675 177.698 -0.023 RESID 539 (M): CA 57.837 57.837 58.969 -1.133 RESID 539 (M): CB 32.607 32.607 32.131 0.476 RESID 539 (M): H 7.821 7.821 8.029 -0.208 RESID 540 (W): N 122.038 122.038 119.459 2.579 RESID 540 (W): HA 4.392 4.392 4.455 -0.063 RESID 540 (W): C 177.624 177.624 178.258 -0.634 RESID 540 (W): CA 60.142 60.142 59.161 0.981 RESID 540 (W): CB 28.595 28.595 29.546 -0.951 RESID 540 (W): H 7.884 7.884 7.791 0.093 RESID 541 (R): N 119.798 119.798 118.562 1.236 RESID 541 (R): HA 3.493 3.493 3.888 -0.395 RESID 541 (R): C 177.930 177.930 178.559 -0.629 RESID 541 (R): CA 58.114 58.114 59.169 -1.055 RESID 541 (R): CB 30.185 30.185 29.140 1.045 RESID 541 (R): H 8.418 8.418 8.285 0.133 RESID 542 (K): N 119.514 119.514 119.500 0.014 RESID 542 (K): HA 4.062 4.062 4.044 0.018 RESID 542 (K): C 178.340 178.340 179.697 -1.357 RESID 542 (K): CA 58.531 58.531 59.390 -0.859 RESID 542 (K): CB 32.362 32.362 31.550 0.812 RESID 542 (K): H 7.761 7.761 7.691 0.070 RESID 543 (E): N 119.434 119.434 118.669 0.765 RESID 543 (E): HA 4.037 4.037 4.129 -0.092 RESID 543 (E): C 178.129 178.129 178.492 -0.363 RESID 543 (E): CA 58.090 58.090 58.992 -0.902 RESID 543 (E): CB 29.169 29.169 28.954 0.215 RESID 543 (E): H 7.951 7.951 8.227 -0.276 RESID 544 (Q): N 118.371 118.371 117.454 0.917 RESID 544 (Q): HA 3.836 3.836 4.249 -0.413 RESID 544 (Q): C 177.303 177.303 176.747 0.556 RESID 544 (Q): CA 57.026 57.026 56.953 0.073 RESID 544 (Q): CB 28.677 28.677 29.109 -0.432 RESID 544 (Q): H 8.034 8.034 8.139 -0.105 N HA C CA CB H RESID 388 (S): -2.903 -0.020 0.374 -0.764 0.582 -0.101 RESID 389 (S): 1.679 -0.037 1.245 0.804 0.542 0.733 RESID 390 (S): -1.447 -0.009 -0.643 0.410 0.628 0.626 RESID 391 (E): -4.389 -0.208 0.017 0.730 -0.020 -0.178 RESID 392 (Q): 1.814 -0.151 -0.241 0.578 0.222 -0.009 RESID 393 (K): 2.250 -0.237 -2.287 -0.491 1.469 -0.199 RESID 394 (F): -2.777 -0.158 0.680 -0.848 -0.802 -0.772 RESID 395 (Y): 5.381 -0.146 -0.136 1.311 -0.120 0.770 RESID 396 (N): 0.770 -0.262 1.868 1.607 -3.119 -0.219 RESID 397 (F): -4.929 0.788 -1.059 -0.660 0.869 -0.570 RESID 398 (V): -4.035 0.399 -2.033 -2.588 1.335 -0.268 RESID 399 (I): -2.845 0.406 -1.406 -1.045 2.054 0.271 RESID 400 (L): 1.196 0.850 0.300 -0.539 1.480 0.644 RESID 401 (H): -4.302 1.558 0.801 -0.213 2.325 -0.131 RESID 402 (A): 2.447 0.328 4.723 -1.286 -0.745 1.103 RESID 403 (R): 13.521 -0.173 2.406 3.485 -0.753 1.513 RESID 404 (A): -1.639 -0.300 1.089 1.642 0.009 0.855 RESID 405 (D): -5.014 0.219 0.946 0.119 2.183 -0.482 RESID 406 (E): 0.575 -0.952 -0.866 0.275 -0.115 -0.840 RESID 407 (H): -2.190 0.012 0.290 0.465 -0.041 -0.021 RESID 408 (I): 0.375 0.113 -0.303 0.899 0.916 -0.045 RESID 409 (A): -1.218 -0.337 -0.934 0.841 -0.059 0.152 RESID 410 (L): -2.754 -0.115 -0.399 -0.164 0.134 -0.431 RESID 411 (R): 1.845 -0.178 1.441 0.720 -1.271 -0.569 RESID 412 (V): -0.471 -0.491 -0.641 1.462 -0.031 0.540 RESID 413 (R): 1.582 -0.357 -1.901 0.924 0.161 0.060 RESID 414 (E): -2.340 -0.235 0.044 0.732 0.018 0.088 RESID 415 (K): 2.639 0.097 -1.200 -0.107 0.677 0.664 RESID 416 (L): -0.923 -0.317 1.008 0.495 -0.825 -0.012 RESID 417 (E): -0.093 -0.125 4.296 0.904 -0.691 -0.218 RESID 418 (A): 4.300 -0.064 2.364 1.126 -1.268 0.900 RESID 419 (L): 2.887 -0.360 -1.185 -0.675 -1.877 -0.368 RESID 420 (G): -0.677 ----- 0.038 -0.626 ----- -0.324 RESID 421 (V): -0.216 0.451 ----- -2.334 -2.125 -0.099 RESID 422 (P): ----- -0.225 -0.989 -0.013 0.114 ----- RESID 423 (D): -5.556 -0.015 -2.517 -0.873 -2.031 0.241 RESID 424 (G): -4.215 ----- 1.091 -1.999 ----- -0.007 RESID 425 (A): -2.152 0.404 1.919 -0.711 3.340 0.359 RESID 426 (T): -0.964 0.349 0.140 -0.455 -1.147 0.301 RESID 427 (F): -3.633 -0.366 -2.023 2.806 -0.258 0.696 RESID 428 (C): 2.121 -1.039 0.143 0.249 -2.592 -0.674 RESID 429 (E): 2.953 0.409 -0.179 -0.807 0.046 0.312 RESID 430 (D): -1.885 0.025 1.091 0.570 -2.312 0.336 RESID 431 (F): -1.376 -0.230 -0.814 0.135 -0.238 -0.553 RESID 432 (Q): 2.742 -0.250 -0.465 0.717 0.296 0.049 RESID 433 (V): 3.570 0.191 -0.877 -0.655 0.386 0.359 RESID 434 (H): 4.249 0.450 -0.942 -1.887 -0.116 0.455 RESID 435 (G): 2.358 ----- -0.574 0.299 ----- 0.581 RESID 436 (R): 0.690 -0.219 0.887 1.588 -0.390 0.450 RESID 437 (G): 2.242 ----- -0.769 0.418 ----- 0.538 RESID 438 (E): -2.296 0.035 -0.106 -0.026 0.034 -0.334 RESID 439 (L): 4.996 -0.227 0.760 0.973 -0.536 0.712 RESID 440 (S): 0.068 -0.074 0.415 0.096 0.977 0.312 RESID 441 (C): ----- -0.388 ----- -2.643 ----- ----- RESID 442 (L): ----- -0.781 0.439 -0.236 -0.717 ----- RESID 443 (Q): -0.703 -0.453 -0.911 0.321 0.617 0.279 RESID 444 (D): -0.310 0.249 1.561 2.444 0.725 -0.730 RESID 445 (A): -0.932 -0.520 0.023 0.980 -2.336 -0.391 RESID 446 (I): 0.554 -0.384 1.938 0.526 -0.931 0.152 RESID 447 (D): 0.701 -0.336 0.201 0.398 -1.181 0.866 RESID 448 (H): -5.309 -0.098 -4.557 -1.301 -1.527 -0.230 RESID 449 (S): -3.367 0.438 -1.228 -1.174 2.050 -0.581 RESID 450 (A): -3.884 0.169 -0.295 0.238 0.077 -0.615 RESID 451 (F): -2.988 0.370 -0.678 0.865 2.199 -0.541 RESID 452 (I): 0.403 0.262 -0.940 -1.589 1.185 -0.169 RESID 453 (I): -0.096 0.344 -0.289 -1.119 -0.512 1.212 RESID 454 (L): -1.871 -0.054 -2.035 -0.743 0.135 -0.642 RESID 455 (L): -1.807 0.072 -2.291 0.719 -0.164 -0.785 RESID 456 (L): -2.359 -0.471 -0.990 1.233 1.256 -0.498 RESID 457 (T): -0.091 -0.118 0.645 -0.709 0.468 -0.902 RESID 458 (S): -5.209 0.143 -0.729 -0.155 0.020 -0.050 RESID 459 (N): -1.719 0.037 -0.631 -1.259 0.401 0.713 RESID 460 (F): 3.401 -0.016 0.117 1.132 0.513 -0.385 RESID 461 (D): ----- -0.114 -0.606 -0.989 -2.284 ----- RESID 462 (C): 5.630 -0.433 -1.245 1.861 -0.770 -0.354 RESID 463 (R): -0.865 -0.170 0.389 1.165 0.431 0.042 RESID 464 (L): 0.391 -0.322 1.345 0.335 -0.043 0.346 RESID 465 (S): -2.649 -0.066 -0.412 1.191 0.249 0.113 RESID 466 (L): -2.744 -0.072 0.022 0.173 0.761 0.014 RESID 467 (H): -0.730 0.026 -0.275 0.427 -1.156 -0.372 RESID 468 (Q): -0.784 0.155 1.097 0.463 -0.401 0.196 RESID 469 (V): -0.073 -0.027 0.080 0.160 0.010 0.526 RESID 470 (N): 1.545 0.087 0.490 0.051 -0.276 0.334 RESID 471 (Q): -0.523 -0.215 0.412 0.539 0.081 0.068 RESID 472 (A): 0.060 -0.063 0.170 -0.255 0.182 -0.423 RESID 473 (M): -0.330 -0.061 0.037 -0.677 -0.459 0.053 RESID 474 (M): 1.659 -0.013 -0.448 -0.702 -0.214 -0.146 RESID 475 (S): -3.324 -0.008 -0.973 -0.411 -0.712 -0.368 RESID 476 (N): -0.548 -0.196 1.193 0.579 -0.377 -0.086 RESID 477 (L): 0.493 -0.134 0.099 0.005 -0.478 0.201 RESID 478 (T): -1.469 0.198 -0.662 -1.616 0.962 0.190 RESID 479 (R): 1.173 -0.113 -1.688 -2.397 0.354 -0.311 RESID 480 (Q): 6.196 -0.180 -0.103 1.313 -0.213 0.513 RESID 481 (G): -1.332 ----- -1.435 -0.885 ----- 0.378 RESID 482 (S): 0.347 -0.128 ----- 1.501 -1.186 -0.493 RESID 483 (P): ----- -0.144 0.216 1.135 -0.097 ----- RESID 484 (D): -2.659 0.006 0.640 0.880 0.099 0.036 RESID 485 (C): -0.590 0.099 -0.491 2.335 -0.528 0.060 RESID 486 (V): 0.507 -0.185 0.110 0.962 -1.782 0.330 RESID 487 (I): 0.812 0.320 ----- -1.052 0.891 0.264 RESID 488 (P): ----- -0.303 -2.585 0.597 2.404 ----- RESID 489 (F): 2.302 0.386 -1.459 -2.340 2.309 0.288 RESID 490 (L): 9.394 0.106 -1.090 -1.072 -1.934 0.526 RESID 491 (P): ----- 0.696 1.549 -0.391 -0.509 ----- RESID 492 (L): 0.254 -1.389 0.138 0.603 0.404 -0.206 RESID 493 (E): -3.011 -0.275 0.671 1.815 -0.252 2.013 RESID 494 (S): 3.775 -0.116 -0.803 -0.570 -0.795 0.120 RESID 495 (S): 2.327 -0.094 ----- -0.375 -0.526 0.529 RESID 496 (P): ----- -0.411 -0.107 0.196 -0.432 ----- RESID 497 (A): -2.718 0.017 0.059 -0.656 0.213 -0.187 RESID 498 (Q): -0.626 0.054 -0.103 -0.256 0.749 -0.013 RESID 499 (L): 0.266 -0.074 0.415 0.230 -1.129 -0.019 RESID 500 (S): 3.348 0.034 -0.082 0.333 0.154 0.116 RESID 501 (S): 1.328 -0.072 1.330 0.653 -0.276 0.272 RESID 502 (D): -0.708 -0.108 -0.570 -0.324 -0.436 0.114 RESID 503 (T): -1.068 -0.032 -0.569 -0.352 -0.320 0.243 RESID 504 (A): -0.026 -0.165 1.427 0.589 -0.226 0.053 RESID 505 (S): -0.753 -0.086 0.699 0.436 -0.371 0.039 RESID 506 (L): 0.485 0.034 0.188 -0.623 -0.062 -0.242 RESID 507 (L): 1.595 -0.455 1.020 0.857 0.200 -0.401 RESID 508 (S): -2.160 -0.086 0.274 0.910 0.753 -0.056 RESID 509 (G): -2.746 ----- -0.213 0.374 ----- 0.593 RESID 510 (L): -2.166 0.429 0.148 -1.212 -0.309 -0.275 RESID 511 (V): 4.428 -0.245 -0.363 2.229 -0.580 0.602 RESID 512 (R): -4.654 0.476 0.586 -1.727 1.796 -0.362 RESID 513 (L): -5.323 -0.012 -0.833 -0.240 0.834 -0.272 RESID 514 (D): 0.912 0.223 0.792 -0.190 -1.796 0.225 RESID 515 (E): 5.669 -0.595 -0.097 0.147 1.266 0.924 RESID 516 (H): -4.055 -0.607 0.651 2.324 -1.508 0.816 RESID 517 (S): -3.935 -0.267 1.825 0.771 -0.809 0.139 RESID 518 (Q): 4.097 -0.133 0.813 0.851 0.188 0.550 RESID 519 (I): -8.457 0.566 -1.453 -1.060 -0.772 -0.046 RESID 520 (F): -1.635 0.152 -0.474 0.068 0.918 -1.081 RESID 521 (A): -3.601 0.111 1.345 0.850 -0.488 0.354 RESID 522 (R): 2.150 -0.059 0.333 0.353 0.139 -0.700 RESID 523 (K): 1.621 -0.163 2.242 1.114 -0.681 0.666 RESID 524 (V): 2.429 -0.563 0.878 2.963 -0.029 0.299 RESID 525 (A): 0.429 -0.032 0.641 -0.013 -0.229 -0.764 RESID 526 (N): -3.336 -0.156 -1.969 -1.001 1.002 0.150 RESID 527 (T): -1.318 -0.174 -1.730 0.615 0.527 -0.043 RESID 528 (F): -1.747 -0.552 -0.460 -1.049 0.747 -0.516 RESID 529 (K): -1.739 0.262 -0.251 -2.476 0.474 -0.338 RESID 530 (P): ----- -0.009 0.842 0.550 0.257 ----- RESID 531 (H): -3.131 0.135 0.063 0.817 0.951 0.547 RESID 532 (R): 0.197 -0.063 0.455 0.230 0.094 -0.450 RESID 533 (L): -1.433 0.147 0.071 -0.931 -0.643 -0.311 RESID 534 (Q): 2.369 0.036 -0.221 -0.151 -0.104 0.385 RESID 535 (A): 0.908 0.088 1.187 0.995 -0.086 0.222 RESID 536 (R): -0.627 0.167 0.668 -0.952 -1.219 -0.171 RESID 537 (K): 5.849 -1.265 1.038 1.874 -0.595 0.440 RESID 538 (A): -0.523 -0.532 1.551 1.452 -0.321 0.563 RESID 539 (M): 0.659 0.104 -0.023 -1.133 0.476 -0.208 RESID 540 (W): 2.579 -0.063 -0.634 0.981 -0.951 0.093 RESID 541 (R): 1.236 -0.395 -0.629 -1.055 1.045 0.133 RESID 542 (K): 0.014 0.018 -1.357 -0.859 0.812 0.070 RESID 543 (E): 0.765 -0.092 -0.363 -0.902 0.215 -0.276 RESID 544 (Q): 0.917 -0.413 0.556 0.073 -0.432 -0.105 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 149 Average Difference: 0.134 +/- 2.999 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 164 Average Difference: 0.049 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.198 ppm Count: 153 Average Difference: 0.019 +/- 1.202 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 158 Average Difference: -0.104 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.034 ppm Count: 151 Average Difference: 0.051 +/- 1.036 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 149 Average Difference: -0.070 +/- 0.491 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 124.366 -0.220 RESID 387 (E): HA 4.439 4.439 4.177 0.262 RESID 387 (E): C 176.100 176.100 176.006 0.094 RESID 387 (E): CA 56.420 56.420 57.242 -0.823 RESID 387 (E): CB 30.366 30.366 30.074 0.292 RESID 387 (E): H 8.902 8.902 8.452 0.450 RESID 388 (S): N 117.607 117.607 118.980 -1.373 RESID 388 (S): HA 4.503 4.503 4.746 -0.243 RESID 388 (S): C 174.684 174.684 173.830 0.854 RESID 388 (S): CA 58.374 58.374 58.466 -0.092 RESID 388 (S): CB 63.849 63.849 64.026 -0.177 RESID 388 (S): H 8.613 8.613 8.680 -0.067 RESID 389 (S): N 117.752 117.752 115.181 2.571 RESID 389 (S): HA 4.511 4.511 4.734 -0.223 RESID 389 (S): C 174.805 174.805 174.061 0.744 RESID 389 (S): CA 58.504 58.504 58.338 0.166 RESID 389 (S): CB 63.758 63.758 63.779 -0.021 RESID 389 (S): H 8.508 8.508 8.134 0.374 RESID 390 (S): N 117.479 117.479 117.153 0.326 RESID 390 (S): HA 4.469 4.469 4.540 -0.071 RESID 390 (S): C 174.484 174.484 174.688 -0.204 RESID 390 (S): CA 58.619 58.619 57.552 1.067 RESID 390 (S): CB 63.764 63.764 64.081 -0.317 RESID 390 (S): H 8.398 8.398 7.930 0.468 RESID 391 (E): N 122.274 122.274 121.409 0.865 RESID 391 (E): HA 4.309 4.309 4.266 0.043 RESID 391 (E): C 176.260 176.260 175.034 1.226 RESID 391 (E): CA 56.530 56.530 56.093 0.437 RESID 391 (E): CB 30.322 30.322 30.229 0.093 RESID 391 (E): H 8.305 8.305 8.521 -0.216 RESID 392 (Q): N 121.310 121.310 120.442 0.868 RESID 392 (Q): HA 4.315 4.315 4.500 -0.185 RESID 392 (Q): C 175.092 175.092 174.740 0.352 RESID 392 (Q): CA 55.606 55.606 55.400 0.206 RESID 392 (Q): CB 29.730 29.730 29.097 0.633 RESID 392 (Q): H 8.355 8.355 8.424 -0.069 RESID 393 (K): N 123.136 123.136 127.385 -4.249 RESID 393 (K): HA 4.156 4.156 4.497 -0.341 RESID 393 (K): C 173.491 173.491 174.452 -0.961 RESID 393 (K): CA 55.798 55.798 55.624 0.174 RESID 393 (K): CB 33.717 33.717 34.764 -1.047 RESID 393 (K): H 8.124 8.124 8.356 -0.232 RESID 394 (F): N 121.590 121.590 122.229 -0.639 RESID 394 (F): HA 4.305 4.305 4.566 -0.261 RESID 394 (F): C 174.274 174.274 173.520 0.754 RESID 394 (F): CA 56.506 56.506 56.401 0.105 RESID 394 (F): CB 41.095 41.095 40.235 0.860 RESID 394 (F): H 7.698 7.698 8.243 -0.545 RESID 395 (Y): N 125.520 125.520 123.061 2.459 RESID 395 (Y): HA 4.599 4.599 4.283 0.316 RESID 395 (Y): C 175.771 175.771 175.456 0.315 RESID 395 (Y): CA 56.834 56.834 55.701 1.133 RESID 395 (Y): CB 39.240 39.240 41.892 -2.652 RESID 395 (Y): H 8.392 8.392 8.120 0.272 RESID 396 (N): N 119.959 119.959 119.204 0.755 RESID 396 (N): HA 4.844 4.844 4.753 0.091 RESID 396 (N): C 175.695 175.695 174.202 1.493 RESID 396 (N): CA 55.267 55.267 53.772 1.495 RESID 396 (N): CB 38.726 38.726 39.832 -1.106 RESID 396 (N): H 8.698 8.698 8.389 0.309 RESID 397 (F): N 108.003 108.003 113.349 -5.346 RESID 397 (F): HA 5.835 5.835 4.929 0.906 RESID 397 (F): C 171.769 171.769 173.465 -1.696 RESID 397 (F): CA 55.640 55.640 56.626 -0.986 RESID 397 (F): CB 41.175 41.175 40.364 0.811 RESID 397 (F): H 6.945 6.945 6.837 0.108 RESID 398 (V): N 116.859 116.859 120.182 -3.323 RESID 398 (V): HA 4.632 4.632 4.407 0.225 RESID 398 (V): C 173.392 173.392 175.012 -1.620 RESID 398 (V): CA 58.524 58.524 61.891 -3.367 RESID 398 (V): CB 34.191 34.191 33.757 0.434 RESID 398 (V): H 8.248 8.248 8.871 -0.623 RESID 399 (I): N 126.593 126.593 128.470 -1.877 RESID 399 (I): HA 4.669 4.669 4.077 0.592 RESID 399 (I): C 174.745 174.745 175.689 -0.944 RESID 399 (I): CA 60.413 60.413 61.857 -1.444 RESID 399 (I): CB 39.068 39.068 37.079 1.989 RESID 399 (I): H 8.813 8.813 8.472 0.341 RESID 400 (L): N 131.458 131.458 129.768 1.690 RESID 400 (L): HA 5.461 5.461 4.335 1.126 RESID 400 (L): C 175.546 175.546 174.709 0.837 RESID 400 (L): CA 54.141 54.141 54.031 0.110 RESID 400 (L): CB 42.434 42.434 40.684 1.750 RESID 400 (L): H 9.646 9.646 8.491 1.155 RESID 401 (H): N 115.280 115.280 117.986 -2.706 RESID 401 (H): HA 5.315 5.315 4.285 1.030 RESID 401 (H): C 173.824 173.824 173.599 0.225 RESID 401 (H): CA 53.036 53.036 52.839 0.197 RESID 401 (H): CB 34.520 34.520 31.895 2.625 RESID 401 (H): H 7.941 7.941 7.155 0.786 RESID 402 (A): N 124.127 124.127 121.514 2.613 RESID 402 (A): HA 4.716 4.716 4.454 0.262 RESID 402 (A): C 181.612 181.612 177.127 4.485 RESID 402 (A): CA 51.171 51.171 52.181 -1.010 RESID 402 (A): CB 19.500 19.500 20.329 -0.829 RESID 402 (A): H 9.537 9.537 8.685 0.852 RESID 403 (R): N 131.985 131.985 118.850 13.135 RESID 403 (R): HA 4.060 4.060 4.263 -0.203 RESID 403 (R): C 178.742 178.742 176.561 2.181 RESID 403 (R): CA 60.863 60.863 58.130 2.733 RESID 403 (R): CB 29.463 29.463 30.171 -0.708 RESID 403 (R): H 10.351 10.351 8.951 1.400 RESID 404 (A): N 119.191 119.191 119.134 0.057 RESID 404 (A): HA 4.234 4.234 4.514 -0.280 RESID 404 (A): C 177.719 177.719 176.710 1.009 RESID 404 (A): CA 54.034 54.034 52.354 1.680 RESID 404 (A): CB 18.781 18.781 18.305 0.476 RESID 404 (A): H 8.993 8.993 8.182 0.811 RESID 405 (D): N 113.590 113.590 119.102 -5.512 RESID 405 (D): HA 4.993 4.993 4.783 0.210 RESID 405 (D): C 176.722 176.722 175.742 0.980 RESID 405 (D): CA 53.385 53.385 53.859 -0.474 RESID 405 (D): CB 42.861 42.861 41.169 1.692 RESID 405 (D): H 7.682 7.682 8.272 -0.590 RESID 406 (E): N 122.708 122.708 121.556 1.152 RESID 406 (E): HA 3.070 3.070 3.771 -0.701 RESID 406 (E): C 176.516 176.516 177.533 -1.017 RESID 406 (E): CA 60.631 60.631 60.432 0.199 RESID 406 (E): CB 29.773 29.773 29.904 -0.131 RESID 406 (E): H 7.718 7.718 8.429 -0.711 RESID 407 (H): N 114.383 114.383 118.304 -3.921 RESID 407 (H): HA 4.240 4.240 4.204 0.036 RESID 407 (H): C 177.423 177.423 177.275 0.148 RESID 407 (H): CA 59.169 59.169 58.433 0.736 RESID 407 (H): CB 27.784 27.784 28.086 -0.302 RESID 407 (H): H 8.968 8.968 8.797 0.171 RESID 408 (I): N 120.740 120.740 120.199 0.541 RESID 408 (I): HA 3.497 3.497 3.313 0.184 RESID 408 (I): C 176.712 176.712 177.894 -1.182 RESID 408 (I): CA 64.645 64.645 63.981 0.664 RESID 408 (I): CB 38.068 38.068 36.864 1.204 RESID 408 (I): H 6.892 6.892 7.691 -0.799 RESID 409 (A): N 120.791 120.791 122.082 -1.291 RESID 409 (A): HA 3.476 3.476 3.685 -0.209 RESID 409 (A): C 178.342 178.342 179.397 -1.055 RESID 409 (A): CA 55.587 55.587 54.937 0.650 RESID 409 (A): CB 17.885 17.885 17.783 0.102 RESID 409 (A): H 7.699 7.699 7.608 0.091 RESID 410 (L): N 115.828 115.828 118.103 -2.275 RESID 410 (L): HA 3.834 3.834 3.841 -0.007 RESID 410 (L): C 178.629 178.629 179.313 -0.684 RESID 410 (L): CA 57.982 57.982 57.646 0.336 RESID 410 (L): CB 41.298 41.298 40.988 0.310 RESID 410 (L): H 7.881 7.881 8.299 -0.418 RESID 411 (R): N 121.230 121.230 119.041 2.189 RESID 411 (R): HA 3.942 3.942 4.077 -0.135 RESID 411 (R): C 179.847 179.847 178.485 1.362 RESID 411 (R): CA 59.838 59.838 59.278 0.560 RESID 411 (R): CB 28.825 28.825 30.143 -1.318 RESID 411 (R): H 7.399 7.399 7.597 -0.198 RESID 412 (V): N 120.426 120.426 121.081 -0.655 RESID 412 (V): HA 3.306 3.306 3.598 -0.291 RESID 412 (V): C 176.961 176.961 177.716 -0.755 RESID 412 (V): CA 67.037 67.037 65.378 1.659 RESID 412 (V): CB 31.334 31.334 30.941 0.393 RESID 412 (V): H 8.680 8.680 7.972 0.708 RESID 413 (R): N 120.592 120.592 118.692 1.900 RESID 413 (R): HA 3.837 3.837 4.165 -0.328 RESID 413 (R): C 177.859 177.859 179.801 -1.942 RESID 413 (R): CA 60.723 60.723 59.421 1.302 RESID 413 (R): CB 29.767 29.767 29.474 0.294 RESID 413 (R): H 8.419 8.419 8.261 0.158 RESID 414 (E): N 116.197 116.197 119.042 -2.845 RESID 414 (E): HA 4.001 4.001 4.220 -0.219 RESID 414 (E): C 178.769 178.769 178.830 -0.061 RESID 414 (E): CA 59.263 59.263 58.719 0.544 RESID 414 (E): CB 29.323 29.323 29.301 0.022 RESID 414 (E): H 7.851 7.851 7.707 0.144 RESID 415 (K): N 122.677 122.677 120.598 2.079 RESID 415 (K): HA 4.190 4.190 4.104 0.086 RESID 415 (K): C 178.257 178.257 179.677 -1.420 RESID 415 (K): CA 59.027 59.027 59.210 -0.183 RESID 415 (K): CB 32.981 32.981 32.414 0.567 RESID 415 (K): H 8.252 8.252 8.028 0.224 RESID 416 (L): N 118.059 118.059 119.640 -1.581 RESID 416 (L): HA 3.821 3.821 4.162 -0.341 RESID 416 (L): C 179.178 179.178 178.056 1.122 RESID 416 (L): CA 58.437 58.437 57.898 0.539 RESID 416 (L): CB 41.014 41.014 42.037 -1.023 RESID 416 (L): H 8.532 8.532 8.622 -0.090 RESID 417 (E): N 118.026 118.026 117.721 0.305 RESID 417 (E): HA 4.326 4.326 4.273 0.053 RESID 417 (E): C 181.541 181.541 177.009 4.532 RESID 417 (E): CA 59.090 59.090 58.209 0.881 RESID 417 (E): CB 28.687 28.687 29.349 -0.662 RESID 417 (E): H 8.027 8.027 8.377 -0.350 RESID 418 (A): N 124.542 124.542 120.347 4.195 RESID 418 (A): HA 4.220 4.220 4.322 -0.102 RESID 418 (A): C 179.875 179.875 177.611 2.264 RESID 418 (A): CA 54.715 54.715 53.481 1.234 RESID 418 (A): CB 17.771 17.771 19.243 -1.472 RESID 418 (A): H 8.332 8.332 7.460 0.872 RESID 419 (L): N 118.734 118.734 116.388 2.346 RESID 419 (L): HA 4.334 4.334 4.664 -0.330 RESID 419 (L): C 176.606 176.606 177.854 -1.248 RESID 419 (L): CA 55.011 55.011 55.692 -0.681 RESID 419 (L): CB 41.788 41.788 43.568 -1.780 RESID 419 (L): H 7.810 7.810 8.122 -0.312 RESID 420 (G): N 105.310 105.310 106.009 -0.699 RESID 420 (G): C 173.651 173.651 173.686 -0.035 RESID 420 (G): CA 45.299 45.299 45.856 -0.557 RESID 420 (G): H 7.686 7.686 8.051 -0.365 RESID 421 (V): N 123.290 123.290 123.477 -0.187 RESID 421 (V): HA 4.430 4.430 4.119 0.311 RESID 421 (V): CA 59.185 59.185 61.236 -2.051 RESID 421 (V): CB 30.438 30.438 32.976 -2.538 RESID 421 (V): H 8.047 8.047 8.266 -0.219 RESID 422 (P): HA 4.546 4.546 4.622 -0.076 RESID 422 (P): C 176.327 176.327 176.905 -0.578 RESID 422 (P): CA 62.616 62.616 62.498 0.118 RESID 422 (P): CB 33.257 33.257 32.911 0.346 RESID 423 (D): N 112.147 112.147 118.291 -6.144 RESID 423 (D): HA 4.371 4.371 4.279 0.092 RESID 423 (D): C 175.129 175.129 177.370 -2.241 RESID 423 (D): CA 55.186 55.186 56.165 -0.979 RESID 423 (D): CB 38.969 38.969 40.479 -1.510 RESID 423 (D): H 8.587 8.587 8.448 0.139 RESID 424 (G): N 106.024 106.024 109.134 -3.110 RESID 424 (G): C 173.482 173.482 171.855 1.627 RESID 424 (G): CA 42.862 42.862 44.210 -1.348 RESID 424 (G): H 8.351 8.351 8.008 0.343 RESID 425 (A): N 118.974 118.974 122.893 -3.919 RESID 425 (A): HA 4.432 4.432 4.145 0.287 RESID 425 (A): C 176.170 176.170 174.540 1.630 RESID 425 (A): CA 50.699 50.699 51.690 -0.991 RESID 425 (A): CB 21.805 21.805 18.864 2.941 RESID 425 (A): H 7.132 7.132 7.172 -0.040 RESID 426 (T): N 109.481 109.481 112.381 -2.900 RESID 426 (T): HA 5.010 5.010 4.790 0.220 RESID 426 (T): C 172.577 172.577 172.919 -0.342 RESID 426 (T): CA 60.184 60.184 61.704 -1.520 RESID 426 (T): CB 70.135 70.135 71.027 -0.892 RESID 426 (T): H 8.235 8.235 8.065 0.170 RESID 427 (F): N 120.512 120.512 127.005 -6.493 RESID 427 (F): HA 4.470 4.470 4.740 -0.270 RESID 427 (F): C 171.194 171.194 173.858 -2.664 RESID 427 (F): CA 58.832 58.832 55.139 3.693 RESID 427 (F): CB 42.270 42.270 38.446 3.824 RESID 427 (F): H 9.062 9.062 8.794 0.268 RESID 428 (C): N 127.207 127.207 126.026 1.181 RESID 428 (C): HA 3.662 3.662 4.851 -1.189 RESID 428 (C): C 173.340 173.340 173.479 -0.139 RESID 428 (C): CA 56.585 56.585 56.496 0.089 RESID 428 (C): CB 27.599 27.599 28.156 -0.557 RESID 428 (C): H 7.581 7.581 8.037 -0.456 RESID 429 (E): N 127.820 127.820 123.928 3.892 RESID 429 (E): HA 4.118 4.118 4.409 -0.290 RESID 429 (E): C 174.812 174.812 175.509 -0.697 RESID 429 (E): CA 56.700 56.700 55.349 1.351 RESID 429 (E): CB 29.864 29.864 32.023 -2.159 RESID 429 (E): H 8.567 8.567 7.845 0.722 RESID 430 (D): N 119.497 119.497 125.158 -5.661 RESID 430 (D): HA 4.537 4.537 4.337 0.200 RESID 430 (D): C 175.805 175.805 177.832 -2.027 RESID 430 (D): CA 53.841 53.841 54.207 -0.366 RESID 430 (D): CB 41.126 41.126 40.848 0.278 RESID 430 (D): H 8.105 8.105 8.534 -0.429 RESID 431 (F): N 119.730 119.730 121.861 -2.131 RESID 431 (F): HA 4.534 4.534 4.390 0.144 RESID 431 (F): C 174.990 174.990 175.388 -0.398 RESID 431 (F): CA 57.977 57.977 58.007 -0.030 RESID 431 (F): CB 39.428 39.428 38.469 0.959 RESID 431 (F): H 7.766 7.766 8.302 -0.536 RESID 432 (Q): N 120.736 120.736 117.101 3.635 RESID 432 (Q): HA 4.277 4.277 3.760 0.517 RESID 432 (Q): C 175.457 175.457 176.698 -1.241 RESID 432 (Q): CA 55.952 55.952 56.900 -0.948 RESID 432 (Q): CB 29.511 29.511 28.745 0.765 RESID 432 (Q): H 8.176 8.176 7.614 0.562 RESID 433 (V): N 120.168 120.168 115.575 4.593 RESID 433 (V): HA 4.023 4.023 3.873 0.150 RESID 433 (V): C 175.658 175.658 176.173 -0.515 RESID 433 (V): CA 62.211 62.211 61.770 0.441 RESID 433 (V): CB 32.768 32.768 31.910 0.858 RESID 433 (V): H 7.872 7.872 7.172 0.700 RESID 434 (H): N 122.265 122.265 116.695 5.570 RESID 434 (H): HA 4.768 4.768 4.411 0.357 RESID 434 (H): C 174.796 174.796 175.795 -0.999 RESID 434 (H): CA 55.152 55.152 57.306 -2.154 RESID 434 (H): CB 29.481 29.481 29.773 -0.292 RESID 434 (H): H 8.643 8.643 8.071 0.572 RESID 435 (G): N 110.149 110.149 107.810 2.339 RESID 435 (G): C 173.889 173.889 174.093 -0.204 RESID 435 (G): CA 45.142 45.142 44.726 0.416 RESID 435 (G): H 8.512 8.512 8.164 0.348 RESID 436 (R): N 120.632 120.632 119.187 1.445 RESID 436 (R): HA 4.335 4.335 4.396 -0.061 RESID 436 (R): C 177.201 177.201 176.031 1.170 RESID 436 (R): CA 56.625 56.625 54.914 1.711 RESID 436 (R): CB 30.504 30.504 29.745 0.759 RESID 436 (R): H 8.427 8.427 7.782 0.645 RESID 437 (G): N 110.952 110.952 109.436 1.516 RESID 437 (G): C 174.365 174.365 173.773 0.592 RESID 437 (G): CA 45.410 45.410 44.910 0.500 RESID 437 (G): H 8.701 8.701 8.462 0.239 RESID 438 (E): N 120.045 120.045 122.815 -2.770 RESID 438 (E): HA 4.304 4.304 4.352 -0.048 RESID 438 (E): C 176.796 176.796 176.448 0.348 RESID 438 (E): CA 57.056 57.056 57.166 -0.110 RESID 438 (E): CB 30.216 30.216 30.372 -0.156 RESID 438 (E): H 8.247 8.247 8.732 -0.485 RESID 439 (L): N 120.676 120.676 118.017 2.659 RESID 439 (L): HA 4.421 4.421 4.703 -0.282 RESID 439 (L): C 177.683 177.683 177.967 -0.284 RESID 439 (L): CA 54.883 54.883 53.444 1.438 RESID 439 (L): CB 42.792 42.792 42.301 0.491 RESID 439 (L): H 8.301 8.301 7.790 0.511 RESID 440 (S): N 116.137 116.137 116.377 -0.240 RESID 440 (S): HA 4.330 4.330 4.235 0.095 RESID 440 (S): C 174.741 174.741 175.100 -0.359 RESID 440 (S): CA 60.261 60.261 60.241 0.020 RESID 440 (S): CB 64.570 64.570 63.046 1.524 RESID 440 (S): H 9.072 9.072 8.697 0.375 RESID 441 (C): HA 3.796 3.796 4.551 -0.755 RESID 441 (C): CA 55.121 55.121 57.757 -2.636 RESID 442 (L): HA 3.204 3.204 4.090 -0.886 RESID 442 (L): C 177.954 177.954 178.290 -0.336 RESID 442 (L): CA 57.904 57.904 57.985 -0.081 RESID 442 (L): CB 41.028 41.028 41.828 -0.800 RESID 443 (Q): N 118.090 118.090 117.334 0.756 RESID 443 (Q): HA 3.545 3.545 4.143 -0.598 RESID 443 (Q): C 177.125 177.125 178.371 -1.246 RESID 443 (Q): CA 59.295 59.295 58.410 0.885 RESID 443 (Q): CB 28.633 28.633 28.090 0.543 RESID 443 (Q): H 8.701 8.701 8.558 0.143 RESID 444 (D): N 117.663 117.663 120.683 -3.020 RESID 444 (D): HA 4.385 4.385 4.559 -0.174 RESID 444 (D): C 178.250 178.250 176.656 1.594 RESID 444 (D): CA 57.248 57.248 56.431 0.817 RESID 444 (D): CB 41.193 41.193 40.687 0.506 RESID 444 (D): H 7.381 7.381 8.484 -1.103 RESID 445 (A): N 120.878 120.878 120.216 0.662 RESID 445 (A): HA 3.790 3.790 4.340 -0.550 RESID 445 (A): C 178.530 178.530 177.726 0.804 RESID 445 (A): CA 55.093 55.093 53.909 1.184 RESID 445 (A): CB 17.210 17.210 19.327 -2.117 RESID 445 (A): H 7.408 7.408 7.637 -0.229 RESID 446 (I): N 117.251 117.251 116.087 1.164 RESID 446 (I): HA 3.580 3.580 4.017 -0.437 RESID 446 (I): C 178.093 178.093 175.380 2.713 RESID 446 (I): CA 63.818 63.818 63.086 0.732 RESID 446 (I): CB 37.530 37.530 39.186 -1.656 RESID 446 (I): H 7.985 7.985 7.618 0.367 RESID 447 (D): N 118.338 118.338 118.367 -0.029 RESID 447 (D): HA 4.395 4.395 4.627 -0.232 RESID 447 (D): C 177.383 177.383 178.261 -0.878 RESID 447 (D): CA 56.603 56.603 56.057 0.546 RESID 447 (D): CB 40.505 40.505 41.985 -1.480 RESID 447 (D): H 8.539 8.539 7.648 0.891 RESID 448 (H): N 112.392 112.392 119.750 -7.358 RESID 448 (H): HA 4.630 4.630 4.305 0.325 RESID 448 (H): C 171.362 171.362 175.764 -4.402 RESID 448 (H): CA 55.707 55.707 57.736 -2.029 RESID 448 (H): CB 28.505 28.505 31.081 -2.576 RESID 448 (H): H 7.422 7.422 8.282 -0.860 RESID 449 (S): N 111.448 111.448 112.942 -1.494 RESID 449 (S): HA 5.221 5.221 4.529 0.692 RESID 449 (S): C 174.161 174.161 174.867 -0.706 RESID 449 (S): CA 56.680 56.680 57.818 -1.138 RESID 449 (S): CB 66.508 66.508 64.557 1.951 RESID 449 (S): H 6.954 6.954 7.476 -0.522 RESID 450 (A): N 123.672 123.672 128.233 -4.561 RESID 450 (A): HA 4.237 4.237 4.166 0.071 RESID 450 (A): C 176.909 176.909 177.420 -0.511 RESID 450 (A): CA 54.355 54.355 54.190 0.165 RESID 450 (A): CB 19.101 19.101 19.744 -0.643 RESID 450 (A): H 7.874 7.874 7.823 0.051 RESID 451 (F): N 112.470 112.470 114.677 -2.207 RESID 451 (F): HA 5.155 5.155 4.819 0.336 RESID 451 (F): C 174.385 174.385 175.021 -0.636 RESID 451 (F): CA 57.285 57.285 56.969 0.316 RESID 451 (F): CB 43.405 43.405 42.215 1.190 RESID 451 (F): H 7.393 7.393 8.235 -0.842 RESID 452 (I): N 122.539 122.539 123.411 -0.872 RESID 452 (I): HA 4.682 4.682 4.318 0.364 RESID 452 (I): C 174.010 174.010 175.072 -1.062 RESID 452 (I): CA 59.149 59.149 61.060 -1.911 RESID 452 (I): CB 39.219 39.219 37.731 1.488 RESID 452 (I): H 9.134 9.134 9.125 0.009 RESID 453 (I): N 127.025 127.025 127.427 -0.402 RESID 453 (I): HA 5.154 5.154 4.754 0.400 RESID 453 (I): C 174.996 174.996 175.473 -0.477 RESID 453 (I): CA 59.263 59.263 60.277 -1.014 RESID 453 (I): CB 39.141 39.141 39.854 -0.713 RESID 453 (I): H 9.503 9.503 7.854 1.649 RESID 454 (L): N 126.225 126.225 129.161 -2.936 RESID 454 (L): HA 4.603 4.603 4.693 -0.090 RESID 454 (L): C 174.221 174.221 175.817 -1.596 RESID 454 (L): CA 53.036 53.036 52.521 0.515 RESID 454 (L): CB 42.323 42.323 40.783 1.540 RESID 454 (L): H 8.369 8.369 8.884 -0.515 RESID 455 (L): N 125.659 125.659 126.611 -0.952 RESID 455 (L): HA 4.484 4.484 4.232 0.252 RESID 455 (L): C 173.203 173.203 175.784 -2.581 RESID 455 (L): CA 54.758 54.758 54.245 0.513 RESID 455 (L): CB 41.497 41.497 41.222 0.275 RESID 455 (L): H 7.591 7.591 8.429 -0.838 RESID 456 (L): N 126.964 126.964 126.119 0.845 RESID 456 (L): HA 4.137 4.137 4.454 -0.317 RESID 456 (L): C 174.980 174.980 176.514 -1.534 RESID 456 (L): CA 56.301 56.301 55.235 1.066 RESID 456 (L): CB 41.287 41.287 40.018 1.269 RESID 456 (L): H 8.626 8.626 8.517 0.109 RESID 457 (T): N 112.944 112.944 112.267 0.677 RESID 457 (T): HA 4.732 4.732 4.830 -0.098 RESID 457 (T): C 176.340 176.340 175.673 0.667 RESID 457 (T): CA 59.673 59.673 59.574 0.099 RESID 457 (T): CB 72.992 72.992 72.219 0.773 RESID 457 (T): H 7.172 7.172 8.118 -0.946 RESID 458 (S): N 114.953 114.953 120.688 -5.735 RESID 458 (S): HA 4.427 4.427 4.193 0.234 RESID 458 (S): C 174.864 174.864 175.122 -0.258 RESID 458 (S): CA 60.852 60.852 61.202 -0.350 RESID 458 (S): CB 63.075 63.075 62.952 0.124 RESID 458 (S): H 9.180 9.180 8.917 0.263 RESID 459 (N): N 116.690 116.690 117.099 -0.409 RESID 459 (N): HA 4.802 4.802 4.743 0.059 RESID 459 (N): C 173.978 173.978 174.609 -0.631 RESID 459 (N): CA 53.906 53.906 54.777 -0.871 RESID 459 (N): CB 39.680 39.680 39.356 0.324 RESID 459 (N): H 8.755 8.755 8.290 0.465 RESID 460 (F): N 122.883 122.883 119.014 3.869 RESID 460 (F): HA 4.590 4.590 4.498 0.092 RESID 460 (F): C 173.986 173.986 173.682 0.304 RESID 460 (F): CA 57.737 57.737 56.679 1.058 RESID 460 (F): CB 42.103 42.103 41.787 0.316 RESID 460 (F): H 7.585 7.585 7.942 -0.357 RESID 461 (D): HA 4.668 4.668 4.541 0.127 RESID 461 (D): C 175.420 175.420 175.100 0.320 RESID 461 (D): CA 52.128 52.128 52.445 -0.317 RESID 461 (D): CB 39.880 39.880 43.079 -3.199 RESID 462 (C): N 126.268 126.268 121.068 5.200 RESID 462 (C): HA 3.866 3.866 4.470 -0.604 RESID 462 (C): C 175.322 175.322 176.634 -1.312 RESID 462 (C): CA 62.349 62.349 59.484 2.865 RESID 462 (C): CB 27.376 27.376 28.303 -0.927 RESID 462 (C): H 8.550 8.550 8.761 -0.211 RESID 463 (R): N 119.481 119.481 119.538 -0.057 RESID 463 (R): HA 3.810 3.810 3.915 -0.105 RESID 463 (R): C 178.671 178.671 178.616 0.055 RESID 463 (R): CA 60.125 60.125 59.081 1.044 RESID 463 (R): CB 29.937 29.937 29.219 0.718 RESID 463 (R): H 8.365 8.365 8.519 -0.154 RESID 464 (L): N 120.291 120.291 119.895 0.396 RESID 464 (L): HA 4.116 4.116 4.293 -0.177 RESID 464 (L): C 179.247 179.247 177.930 1.317 RESID 464 (L): CA 57.489 57.489 57.974 -0.485 RESID 464 (L): CB 41.993 41.993 41.515 0.478 RESID 464 (L): H 7.805 7.805 7.758 0.047 RESID 465 (S): N 113.466 113.466 115.641 -2.175 RESID 465 (S): HA 4.251 4.251 4.100 0.151 RESID 465 (S): C 176.518 176.518 176.811 -0.293 RESID 465 (S): CA 62.493 62.493 61.847 0.646 RESID 465 (S): CB 63.303 63.303 62.735 0.568 RESID 465 (S): H 7.802 7.802 7.719 0.083 RESID 466 (L): N 119.694 119.694 121.730 -2.036 RESID 466 (L): HA 4.001 4.001 4.086 -0.085 RESID 466 (L): C 178.781 178.781 178.684 0.097 RESID 466 (L): CA 58.052 58.052 57.715 0.337 RESID 466 (L): CB 41.918 41.918 41.282 0.636 RESID 466 (L): H 8.595 8.595 8.528 0.067 RESID 467 (H): N 117.017 117.017 117.826 -0.809 RESID 467 (H): HA 4.422 4.422 4.498 -0.076 RESID 467 (H): C 177.523 177.523 177.793 -0.270 RESID 467 (H): CA 59.525 59.525 58.929 0.596 RESID 467 (H): CB 28.590 28.590 30.063 -1.473 RESID 467 (H): H 7.743 7.743 8.329 -0.586 RESID 468 (Q): N 118.167 118.167 119.406 -1.239 RESID 468 (Q): HA 3.981 3.981 3.967 0.014 RESID 468 (Q): C 179.384 179.384 178.272 1.112 RESID 468 (Q): CA 59.157 59.157 58.933 0.224 RESID 468 (Q): CB 28.533 28.533 28.989 -0.456 RESID 468 (Q): H 8.420 8.420 8.447 -0.028 RESID 469 (V): N 120.824 120.824 120.965 -0.141 RESID 469 (V): HA 3.463 3.463 3.646 -0.183 RESID 469 (V): C 177.180 177.180 177.198 -0.018 RESID 469 (V): CA 66.848 66.848 65.716 1.132 RESID 469 (V): CB 31.971 31.971 31.528 0.443 RESID 469 (V): H 8.845 8.845 8.494 0.351 RESID 470 (N): N 117.970 117.970 117.335 0.635 RESID 470 (N): HA 4.413 4.413 4.280 0.133 RESID 470 (N): C 178.126 178.126 177.551 0.575 RESID 470 (N): CA 56.565 56.565 56.675 -0.110 RESID 470 (N): CB 38.097 38.097 38.258 -0.161 RESID 470 (N): H 8.542 8.542 7.946 0.596 RESID 471 (Q): N 118.154 118.154 118.966 -0.812 RESID 471 (Q): HA 3.966 3.966 4.000 -0.034 RESID 471 (Q): C 178.467 178.467 178.284 0.183 RESID 471 (Q): CA 58.794 58.794 58.667 0.127 RESID 471 (Q): CB 28.663 28.663 28.415 0.248 RESID 471 (Q): H 8.019 8.019 7.619 0.400 RESID 472 (A): N 121.731 121.731 122.448 -0.717 RESID 472 (A): HA 4.361 4.361 3.995 0.366 RESID 472 (A): C 180.088 180.088 180.093 -0.005 RESID 472 (A): CA 54.335 54.335 55.106 -0.771 RESID 472 (A): CB 18.402 18.402 18.259 0.143 RESID 472 (A): H 7.899 7.899 8.358 -0.459 RESID 473 (M): N 116.582 116.582 117.381 -0.799 RESID 473 (M): HA 4.202 4.202 4.199 0.003 RESID 473 (M): C 177.580 177.580 179.378 -1.798 RESID 473 (M): CA 58.135 58.135 58.276 -0.141 RESID 473 (M): CB 33.074 33.074 32.438 0.636 RESID 473 (M): H 8.282 8.282 8.350 -0.068 RESID 474 (M): N 116.477 116.477 117.480 -1.003 RESID 474 (M): HA 4.367 4.367 4.260 0.107 RESID 474 (M): C 177.172 177.172 177.663 -0.491 RESID 474 (M): CA 56.718 56.718 57.737 -1.019 RESID 474 (M): CB 32.286 32.286 31.565 0.721 RESID 474 (M): H 7.767 7.767 8.364 -0.597 RESID 475 (S): N 113.601 113.601 114.490 -0.889 RESID 475 (S): HA 4.364 4.364 4.448 -0.084 RESID 475 (S): C 174.095 174.095 174.580 -0.485 RESID 475 (S): CA 59.427 59.427 58.859 0.568 RESID 475 (S): CB 63.546 63.546 63.726 -0.180 RESID 475 (S): H 7.724 7.724 8.329 -0.605 RESID 476 (N): N 119.377 119.377 119.259 0.118 RESID 476 (N): HA 4.771 4.771 4.896 -0.125 RESID 476 (N): C 175.523 175.523 174.340 1.183 RESID 476 (N): CA 52.976 52.976 53.210 -0.234 RESID 476 (N): CB 38.831 38.831 38.930 -0.099 RESID 476 (N): H 7.751 7.751 8.094 -0.343 RESID 477 (L): N 122.218 122.218 122.858 -0.640 RESID 477 (L): HA 4.229 4.229 4.606 -0.377 RESID 477 (L): C 178.368 178.368 178.073 0.295 RESID 477 (L): CA 56.784 56.784 55.904 0.881 RESID 477 (L): CB 41.917 41.917 42.445 -0.528 RESID 477 (L): H 8.473 8.473 8.227 0.246 RESID 478 (T): N 110.640 110.640 114.120 -3.480 RESID 478 (T): HA 4.305 4.305 4.148 0.157 RESID 478 (T): C 174.848 174.848 175.486 -0.638 RESID 478 (T): CA 62.686 62.686 64.439 -1.752 RESID 478 (T): CB 69.360 69.360 68.667 0.693 RESID 478 (T): H 8.094 8.094 8.147 -0.053 RESID 479 (R): N 121.396 121.396 119.698 1.698 RESID 479 (R): HA 4.350 4.350 4.452 -0.102 RESID 479 (R): C 175.894 175.894 176.862 -0.968 RESID 479 (R): CA 56.119 56.119 57.680 -1.561 RESID 479 (R): CB 30.491 30.491 30.494 -0.003 RESID 479 (R): H 7.856 7.856 8.131 -0.275 RESID 480 (Q): N 120.474 120.474 117.498 2.976 RESID 480 (Q): HA 4.344 4.344 4.430 -0.086 RESID 480 (Q): C 176.391 176.391 176.657 -0.266 RESID 480 (Q): CA 56.185 56.185 55.742 0.443 RESID 480 (Q): CB 29.389 29.389 30.122 -0.733 RESID 480 (Q): H 8.300 8.300 8.123 0.177 RESID 481 (G): N 109.316 109.316 111.944 -2.628 RESID 481 (G): C 173.483 173.483 174.352 -0.869 RESID 481 (G): CA 45.150 45.150 46.399 -1.249 RESID 481 (G): H 8.432 8.432 7.792 0.640 RESID 482 (S): N 116.049 116.049 115.406 0.643 RESID 482 (S): HA 4.809 4.809 4.792 0.017 RESID 482 (S): CA 56.710 56.710 55.244 1.466 RESID 482 (S): CB 63.840 63.840 63.959 -0.119 RESID 482 (S): H 8.136 8.136 8.073 0.063 RESID 483 (P): HA 4.457 4.457 4.740 -0.283 RESID 483 (P): C 176.685 176.685 176.283 0.402 RESID 483 (P): CA 64.404 64.404 63.520 0.884 RESID 483 (P): CB 31.819 31.819 32.042 -0.223 RESID 484 (D): N 116.015 116.015 118.104 -2.089 RESID 484 (D): HA 4.684 4.684 4.743 -0.059 RESID 484 (D): C 176.477 176.477 176.042 0.435 RESID 484 (D): CA 54.486 54.486 53.937 0.549 RESID 484 (D): CB 40.090 40.090 39.772 0.318 RESID 484 (D): H 8.215 8.215 8.323 -0.108 RESID 485 (C): N 114.917 114.917 118.242 -3.325 RESID 485 (C): HA 4.764 4.764 4.577 0.187 RESID 485 (C): C 172.623 172.623 173.347 -0.724 RESID 485 (C): CA 58.736 58.736 59.004 -0.268 RESID 485 (C): CB 28.711 28.711 27.049 1.662 RESID 485 (C): H 7.875 7.875 7.554 0.321 RESID 486 (V): N 122.703 122.703 120.443 2.260 RESID 486 (V): HA 4.885 4.885 5.069 -0.184 RESID 486 (V): C 174.671 174.671 174.763 -0.092 RESID 486 (V): CA 62.191 62.191 61.494 0.697 RESID 486 (V): CB 31.878 31.878 35.498 -3.620 RESID 486 (V): H 7.775 7.775 7.763 0.012 RESID 487 (I): N 127.073 127.073 123.128 3.945 RESID 487 (I): HA 5.020 5.020 4.741 0.279 RESID 487 (I): CA 56.763 56.763 57.293 -0.530 RESID 487 (I): CB 40.430 40.430 39.293 1.137 RESID 487 (I): H 9.441 9.441 9.213 0.228 RESID 488 (P): HA 4.798 4.798 4.977 -0.179 RESID 488 (P): C 174.156 174.156 176.356 -2.200 RESID 488 (P): CA 62.663 62.663 62.121 0.542 RESID 488 (P): CB 32.733 32.733 30.316 2.417 RESID 489 (F): N 128.443 128.443 126.300 2.143 RESID 489 (F): HA 5.295 5.295 4.411 0.884 RESID 489 (F): C 173.121 173.121 174.239 -1.118 RESID 489 (F): CA 55.966 55.966 58.428 -2.462 RESID 489 (F): CB 44.840 44.840 41.667 3.173 RESID 489 (F): H 9.412 9.412 7.889 1.523 RESID 490 (L): N 131.955 131.955 123.007 8.948 RESID 490 (L): HA 5.329 5.329 4.808 0.521 RESID 490 (L): C 172.959 172.959 174.032 -1.073 RESID 490 (L): CA 50.978 50.978 52.184 -1.206 RESID 490 (L): CB 43.677 43.677 45.041 -1.363 RESID 490 (L): H 8.632 8.632 6.873 1.759 RESID 491 (P): HA 5.309 5.309 4.603 0.706 RESID 491 (P): C 177.377 177.377 176.781 0.596 RESID 491 (P): CA 61.775 61.775 62.140 -0.365 RESID 491 (P): CB 32.699 32.699 32.715 -0.016 RESID 492 (L): N 118.486 118.486 119.854 -1.368 RESID 492 (L): HA 2.917 2.917 4.189 -1.272 RESID 492 (L): C 178.113 178.113 178.091 0.022 RESID 492 (L): CA 57.082 57.082 56.984 0.098 RESID 492 (L): CB 42.076 42.076 40.309 1.767 RESID 492 (L): H 7.964 7.964 8.415 -0.451 RESID 493 (E): N 115.754 115.754 117.925 -2.171 RESID 493 (E): HA 3.953 3.953 4.176 -0.223 RESID 493 (E): C 177.226 177.226 176.649 0.577 RESID 493 (E): CA 59.863 59.863 57.647 2.216 RESID 493 (E): CB 29.576 29.576 29.657 -0.081 RESID 493 (E): H 10.158 10.158 8.572 1.586 RESID 494 (S): N 114.896 114.896 112.044 2.852 RESID 494 (S): HA 4.887 4.887 5.038 -0.151 RESID 494 (S): C 172.574 172.574 172.973 -0.399 RESID 494 (S): CA 56.566 56.566 57.146 -0.580 RESID 494 (S): CB 65.456 65.456 66.559 -1.103 RESID 494 (S): H 8.004 8.004 7.510 0.494 RESID 495 (S): N 116.610 116.610 114.430 2.180 RESID 495 (S): HA 4.900 4.900 4.947 -0.047 RESID 495 (S): CA 55.233 55.233 55.270 -0.037 RESID 495 (S): CB 64.160 64.160 65.261 -1.101 RESID 495 (S): H 8.408 8.408 7.835 0.573 RESID 496 (P): HA 4.085 4.085 4.451 -0.366 RESID 496 (P): C 177.827 177.827 178.226 -0.399 RESID 496 (P): CA 65.064 65.064 64.703 0.361 RESID 496 (P): CB 31.532 31.532 32.104 -0.572 RESID 497 (A): N 118.439 118.439 121.788 -3.349 RESID 497 (A): HA 4.222 4.222 4.099 0.123 RESID 497 (A): C 178.406 178.406 178.438 -0.032 RESID 497 (A): CA 53.478 53.478 54.324 -0.846 RESID 497 (A): CB 18.556 18.556 18.408 0.148 RESID 497 (A): H 7.847 7.847 8.048 -0.201 RESID 498 (Q): N 115.038 115.038 115.643 -0.605 RESID 498 (Q): HA 4.253 4.253 4.181 0.072 RESID 498 (Q): C 176.017 176.017 175.913 0.104 RESID 498 (Q): CA 56.201 56.201 56.410 -0.209 RESID 498 (Q): CB 29.422 29.422 28.260 1.162 RESID 498 (Q): H 7.731 7.731 8.326 -0.595 RESID 499 (L): N 118.979 118.979 118.850 0.129 RESID 499 (L): HA 4.456 4.456 4.475 -0.019 RESID 499 (L): C 176.893 176.893 177.246 -0.353 RESID 499 (L): CA 53.915 53.915 53.700 0.215 RESID 499 (L): CB 41.798 41.798 42.984 -1.186 RESID 499 (L): H 7.309 7.309 7.492 -0.183 RESID 500 (S): N 117.969 117.969 115.925 2.044 RESID 500 (S): HA 4.476 4.476 4.342 0.134 RESID 500 (S): C 176.276 176.276 175.028 1.248 RESID 500 (S): CA 58.151 58.151 58.921 -0.770 RESID 500 (S): CB 64.215 64.215 63.636 0.579 RESID 500 (S): H 8.594 8.594 8.671 -0.077 RESID 501 (S): N 119.474 119.474 114.830 4.644 RESID 501 (S): HA 4.262 4.262 4.394 -0.132 RESID 501 (S): C 176.280 176.280 175.915 0.365 RESID 501 (S): CA 61.372 61.372 60.062 1.310 RESID 501 (S): CB 62.704 62.704 63.136 -0.433 RESID 501 (S): H 9.124 9.124 8.695 0.429 RESID 502 (D): N 120.361 120.361 121.131 -0.770 RESID 502 (D): HA 4.545 4.545 4.578 -0.033 RESID 502 (D): C 177.585 177.585 178.043 -0.458 RESID 502 (D): CA 56.055 56.055 56.256 -0.201 RESID 502 (D): CB 40.505 40.505 40.670 -0.165 RESID 502 (D): H 8.519 8.519 8.428 0.091 RESID 503 (T): N 116.891 116.891 115.197 1.694 RESID 503 (T): HA 3.865 3.865 3.959 -0.094 RESID 503 (T): C 175.374 175.374 175.847 -0.473 RESID 503 (T): CA 66.725 66.725 66.419 0.306 RESID 503 (T): CB 68.424 68.424 68.612 -0.188 RESID 503 (T): H 7.943 7.943 8.209 -0.266 RESID 504 (A): N 122.073 122.073 121.740 0.333 RESID 504 (A): HA 3.913 3.913 4.138 -0.225 RESID 504 (A): C 180.589 180.589 179.249 1.340 RESID 504 (A): CA 55.519 55.519 54.878 0.641 RESID 504 (A): CB 17.798 17.798 18.177 -0.379 RESID 504 (A): H 8.339 8.339 8.051 0.288 RESID 505 (S): N 112.529 112.529 112.758 -0.229 RESID 505 (S): HA 4.264 4.264 4.365 -0.101 RESID 505 (S): C 177.262 177.262 176.052 1.210 RESID 505 (S): CA 61.102 61.102 59.855 1.247 RESID 505 (S): CB 62.834 62.834 62.944 -0.111 RESID 505 (S): H 8.028 8.028 7.942 0.086 RESID 506 (L): N 122.315 122.315 119.979 2.336 RESID 506 (L): HA 4.179 4.179 4.209 -0.030 RESID 506 (L): C 178.247 178.247 177.899 0.348 RESID 506 (L): CA 57.170 57.170 57.246 -0.076 RESID 506 (L): CB 42.410 42.410 42.589 -0.179 RESID 506 (L): H 7.914 7.914 7.920 -0.006 RESID 507 (L): N 113.786 113.786 114.418 -0.632 RESID 507 (L): HA 4.388 4.388 4.706 -0.318 RESID 507 (L): C 176.983 176.983 176.834 0.149 RESID 507 (L): CA 53.773 53.773 53.795 -0.022 RESID 507 (L): CB 41.377 41.377 41.465 -0.088 RESID 507 (L): H 7.535 7.535 8.030 -0.495 RESID 508 (S): N 114.943 114.943 115.732 -0.789 RESID 508 (S): HA 4.172 4.172 4.273 -0.101 RESID 508 (S): C 175.612 175.612 176.396 -0.784 RESID 508 (S): CA 60.682 60.682 60.190 0.492 RESID 508 (S): CB 63.232 63.232 63.120 0.112 RESID 508 (S): H 7.294 7.294 7.742 -0.448 RESID 509 (G): N 112.678 112.678 108.222 4.456 RESID 509 (G): C 173.877 173.877 174.627 -0.750 RESID 509 (G): CA 45.151 45.151 44.417 0.734 RESID 509 (G): H 8.852 8.852 8.242 0.610 RESID 510 (L): N 119.823 119.823 121.520 -1.697 RESID 510 (L): HA 4.765 4.765 4.166 0.599 RESID 510 (L): C 177.267 177.267 176.858 0.409 RESID 510 (L): CA 53.729 53.729 54.857 -1.128 RESID 510 (L): CB 42.739 42.739 42.706 0.033 RESID 510 (L): H 7.665 7.665 7.470 0.195 RESID 511 (V): N 125.049 125.049 122.851 2.198 RESID 511 (V): HA 3.855 3.855 3.949 -0.094 RESID 511 (V): C 174.073 174.073 175.012 -0.939 RESID 511 (V): CA 63.436 63.436 62.667 0.769 RESID 511 (V): CB 31.604 31.604 31.829 -0.225 RESID 511 (V): H 8.984 8.984 8.540 0.444 RESID 512 (R): N 122.701 122.701 127.573 -4.872 RESID 512 (R): HA 4.843 4.843 4.275 0.568 RESID 512 (R): C 176.203 176.203 175.401 0.802 RESID 512 (R): CA 54.550 54.550 56.368 -1.818 RESID 512 (R): CB 32.540 32.540 30.522 2.018 RESID 512 (R): H 8.019 8.019 8.292 -0.273 RESID 513 (L): N 123.391 123.391 130.181 -6.790 RESID 513 (L): HA 4.516 4.516 4.398 0.118 RESID 513 (L): C 173.815 173.815 174.622 -0.807 RESID 513 (L): CA 53.633 53.633 53.950 -0.317 RESID 513 (L): CB 44.462 44.462 43.789 0.673 RESID 513 (L): H 8.517 8.517 8.860 -0.343 RESID 514 (D): N 122.790 122.790 119.447 3.343 RESID 514 (D): HA 4.848 4.848 4.380 0.468 RESID 514 (D): C 176.629 176.629 174.683 1.946 RESID 514 (D): CA 52.123 52.123 51.953 0.170 RESID 514 (D): CB 41.785 41.785 43.618 -1.833 RESID 514 (D): H 8.688 8.688 7.624 1.064 RESID 515 (E): N 128.436 128.436 118.911 9.525 RESID 515 (E): HA 2.750 2.750 3.958 -1.208 RESID 515 (E): C 176.209 176.209 175.734 0.475 RESID 515 (E): CA 56.896 56.896 56.350 0.546 RESID 515 (E): CB 30.960 30.960 30.942 0.018 RESID 515 (E): H 8.598 8.598 7.866 0.732 RESID 516 (H): N 110.701 110.701 114.343 -3.642 RESID 516 (H): HA 4.081 4.081 4.858 -0.777 RESID 516 (H): C 175.565 175.565 173.921 1.644 RESID 516 (H): CA 56.858 56.858 53.721 3.137 RESID 516 (H): CB 27.897 27.897 29.120 -1.223 RESID 516 (H): H 8.553 8.553 7.820 0.733 RESID 517 (S): N 112.045 112.045 115.176 -3.131 RESID 517 (S): HA 4.308 4.308 4.710 -0.402 RESID 517 (S): C 177.157 177.157 174.952 2.205 RESID 517 (S): CA 58.186 58.186 56.357 1.829 RESID 517 (S): CB 63.986 63.986 64.741 -0.755 RESID 517 (S): H 7.512 7.512 7.889 -0.377 RESID 518 (Q): N 127.884 127.884 127.519 0.365 RESID 518 (Q): HA 4.297 4.297 4.370 -0.073 RESID 518 (Q): C 177.235 177.235 176.081 1.154 RESID 518 (Q): CA 58.422 58.422 57.590 0.832 RESID 518 (Q): CB 28.735 28.735 28.347 0.388 RESID 518 (Q): H 9.310 9.310 9.077 0.233 RESID 519 (I): N 111.667 111.667 118.074 -6.407 RESID 519 (I): HA 4.798 4.798 4.302 0.496 RESID 519 (I): C 175.253 175.253 176.973 -1.720 RESID 519 (I): CA 60.200 60.200 60.973 -0.773 RESID 519 (I): CB 38.015 38.015 38.952 -0.937 RESID 519 (I): H 7.921 7.921 7.477 0.444 RESID 520 (F): N 121.682 121.682 122.065 -0.383 RESID 520 (F): HA 4.072 4.072 3.999 0.073 RESID 520 (F): C 175.723 175.723 176.055 -0.332 RESID 520 (F): CA 61.984 61.984 60.445 1.539 RESID 520 (F): CB 39.425 39.425 38.130 1.295 RESID 520 (F): H 7.367 7.367 8.185 -0.818 RESID 521 (A): N 118.619 118.619 122.234 -3.615 RESID 521 (A): HA 3.617 3.617 3.313 0.304 RESID 521 (A): C 180.586 180.586 179.300 1.286 RESID 521 (A): CA 55.880 55.880 54.962 0.917 RESID 521 (A): CB 17.752 17.752 18.046 -0.293 RESID 521 (A): H 8.944 8.944 8.391 0.553 RESID 522 (R): N 119.417 119.417 117.404 2.013 RESID 522 (R): HA 4.070 4.070 4.132 -0.062 RESID 522 (R): C 178.525 178.525 178.015 0.510 RESID 522 (R): CA 58.514 58.514 58.230 0.284 RESID 522 (R): CB 29.929 29.929 29.801 0.128 RESID 522 (R): H 7.688 7.688 8.355 -0.667 RESID 523 (K): N 120.201 120.201 118.602 1.599 RESID 523 (K): HA 3.998 3.998 4.214 -0.216 RESID 523 (K): C 180.766 180.766 178.571 2.195 RESID 523 (K): CA 59.113 59.113 58.182 0.931 RESID 523 (K): CB 31.681 31.681 32.534 -0.853 RESID 523 (K): H 8.144 8.144 7.578 0.566 RESID 524 (V): N 122.946 122.946 120.457 2.489 RESID 524 (V): HA 3.206 3.206 4.088 -0.882 RESID 524 (V): C 177.447 177.447 177.524 -0.077 RESID 524 (V): CA 67.707 67.707 64.919 2.788 RESID 524 (V): CB 31.564 31.564 31.495 0.069 RESID 524 (V): H 8.499 8.499 8.347 0.152 RESID 525 (A): N 121.366 121.366 120.948 0.418 RESID 525 (A): HA 4.059 4.059 4.162 -0.103 RESID 525 (A): C 179.495 179.495 179.005 0.490 RESID 525 (A): CA 54.805 54.805 54.553 0.252 RESID 525 (A): CB 17.868 17.868 18.329 -0.461 RESID 525 (A): H 7.531 7.531 8.240 -0.709 RESID 526 (N): N 112.552 112.552 115.154 -2.602 RESID 526 (N): HA 4.485 4.485 4.631 -0.146 RESID 526 (N): C 176.029 176.029 177.230 -1.201 RESID 526 (N): CA 54.791 54.791 55.632 -0.841 RESID 526 (N): CB 39.349 39.349 38.431 0.918 RESID 526 (N): H 7.811 7.811 7.702 0.109 RESID 527 (T): N 116.217 116.217 115.874 0.343 RESID 527 (T): HA 3.811 3.811 3.933 -0.122 RESID 527 (T): C 174.620 174.620 175.684 -1.064 RESID 527 (T): CA 65.862 65.862 64.504 1.358 RESID 527 (T): CB 69.388 69.388 69.100 0.288 RESID 527 (T): H 7.710 7.710 7.588 0.122 RESID 528 (F): N 119.741 119.741 122.126 -2.385 RESID 528 (F): HA 4.222 4.222 4.493 -0.271 RESID 528 (F): C 174.476 174.476 175.226 -0.750 RESID 528 (F): CA 56.401 56.401 57.112 -0.711 RESID 528 (F): CB 37.728 37.728 36.694 1.034 RESID 528 (F): H 7.733 7.733 8.197 -0.464 RESID 529 (K): N 119.379 119.379 121.631 -2.252 RESID 529 (K): HA 4.604 4.604 4.358 0.246 RESID 529 (K): C 176.161 176.161 175.962 0.199 RESID 529 (K): CA 54.778 54.778 56.155 -1.377 RESID 529 (K): CB 32.836 32.836 31.996 0.840 RESID 529 (K): H 7.092 7.092 7.412 -0.320 RESID 530 (P): HA 4.332 4.332 4.359 -0.027 RESID 530 (P): C 178.716 178.716 177.448 1.268 RESID 530 (P): CA 66.015 66.015 65.523 0.492 RESID 530 (P): CB 32.163 32.163 31.765 0.398 RESID 531 (H): N 114.389 114.389 115.285 -0.896 RESID 531 (H): HA 4.511 4.511 4.530 -0.019 RESID 531 (H): C 177.418 177.418 175.321 2.097 RESID 531 (H): CA 58.915 58.915 57.440 1.475 RESID 531 (H): CB 28.954 28.954 28.722 0.232 RESID 531 (H): H 8.886 8.886 8.660 0.226 RESID 532 (R): N 120.008 120.008 118.692 1.316 RESID 532 (R): HA 4.275 4.275 4.263 0.012 RESID 532 (R): C 178.359 178.359 177.667 0.692 RESID 532 (R): CA 57.885 57.885 56.622 1.263 RESID 532 (R): CB 30.175 30.175 30.686 -0.511 RESID 532 (R): H 7.484 7.484 7.158 0.326 RESID 533 (L): N 119.739 119.739 122.132 -2.393 RESID 533 (L): HA 4.155 4.155 4.213 -0.058 RESID 533 (L): C 179.339 179.339 178.549 0.790 RESID 533 (L): CA 57.764 57.764 58.546 -0.782 RESID 533 (L): CB 40.910 40.910 41.352 -0.442 RESID 533 (L): H 7.914 7.914 7.863 0.051 RESID 534 (Q): N 118.297 118.297 119.088 -0.791 RESID 534 (Q): HA 4.063 4.063 4.102 -0.039 RESID 534 (Q): C 178.342 178.342 178.108 0.234 RESID 534 (Q): CA 58.353 58.353 59.197 -0.843 RESID 534 (Q): CB 28.372 28.372 28.254 0.118 RESID 534 (Q): H 8.500 8.500 8.011 0.489 RESID 535 (A): N 122.656 122.656 122.041 0.615 RESID 535 (A): HA 4.228 4.228 4.200 0.028 RESID 535 (A): C 180.402 180.402 179.356 1.046 RESID 535 (A): CA 54.676 54.676 54.373 0.303 RESID 535 (A): CB 18.251 18.251 18.118 0.133 RESID 535 (A): H 7.927 7.927 7.965 -0.038 RESID 536 (R): N 118.026 118.026 117.800 0.226 RESID 536 (R): HA 4.222 4.222 4.257 -0.035 RESID 536 (R): C 178.212 178.212 178.654 -0.442 RESID 536 (R): CA 57.615 57.615 58.137 -0.522 RESID 536 (R): CB 28.892 28.892 30.516 -1.624 RESID 536 (R): H 7.999 7.999 7.977 0.022 RESID 537 (K): N 121.601 121.601 119.012 2.589 RESID 537 (K): HA 3.203 3.203 4.601 -1.398 RESID 537 (K): C 177.673 177.673 177.663 0.010 RESID 537 (K): CA 58.975 58.975 58.358 0.617 RESID 537 (K): CB 32.123 32.123 32.775 -0.652 RESID 537 (K): H 8.030 8.030 8.367 -0.337 RESID 538 (A): N 121.203 121.203 123.384 -2.181 RESID 538 (A): HA 4.118 4.118 4.151 -0.033 RESID 538 (A): C 180.306 180.306 179.366 0.940 RESID 538 (A): CA 54.621 54.621 55.355 -0.734 RESID 538 (A): CB 18.087 18.087 18.151 -0.064 RESID 538 (A): H 8.129 8.129 8.334 -0.205 RESID 539 (M): N 117.981 117.981 115.866 2.115 RESID 539 (M): HA 4.247 4.247 4.069 0.178 RESID 539 (M): C 177.675 177.675 177.611 0.064 RESID 539 (M): CA 57.837 57.837 58.450 -0.613 RESID 539 (M): CB 32.607 32.607 32.218 0.389 RESID 539 (M): H 7.821 7.821 7.844 -0.023 RESID 540 (W): N 122.038 122.038 118.632 3.406 RESID 540 (W): HA 4.392 4.392 4.537 -0.145 RESID 540 (W): C 177.624 177.624 179.077 -1.453 RESID 540 (W): CA 60.142 60.142 59.697 0.445 RESID 540 (W): CB 28.595 28.595 29.572 -0.977 RESID 540 (W): H 7.884 7.884 8.303 -0.419 RESID 541 (R): N 119.798 119.798 121.895 -2.097 RESID 541 (R): HA 3.493 3.493 3.996 -0.503 RESID 541 (R): C 177.930 177.930 177.598 0.332 RESID 541 (R): CA 58.114 58.114 59.750 -1.636 RESID 541 (R): CB 30.185 30.185 30.215 -0.030 RESID 541 (R): H 8.418 8.418 8.574 -0.156 RESID 542 (K): N 119.514 119.514 118.511 1.003 RESID 542 (K): HA 4.062 4.062 4.050 0.012 RESID 542 (K): C 178.340 178.340 178.496 -0.156 RESID 542 (K): CA 58.531 58.531 58.938 -0.407 RESID 542 (K): CB 32.362 32.362 31.664 0.698 RESID 542 (K): H 7.761 7.761 8.020 -0.259 RESID 543 (E): N 119.434 119.434 118.215 1.219 RESID 543 (E): HA 4.037 4.037 4.188 -0.151 RESID 543 (E): C 178.129 178.129 177.845 0.284 RESID 543 (E): CA 58.090 58.090 58.388 -0.298 RESID 543 (E): CB 29.169 29.169 29.777 -0.608 RESID 543 (E): H 7.951 7.951 7.806 0.145 RESID 544 (Q): N 118.371 118.371 118.184 0.187 RESID 544 (Q): HA 3.836 3.836 4.262 -0.426 RESID 544 (Q): C 177.303 177.303 176.837 0.466 RESID 544 (Q): CA 57.026 57.026 56.374 0.652 RESID 544 (Q): CB 28.677 28.677 28.918 -0.241 RESID 544 (Q): H 8.034 8.034 7.874 0.160 N HA C CA CB H RESID 388 (S): -1.373 -0.243 0.854 -0.092 -0.177 -0.067 RESID 389 (S): 2.571 -0.223 0.744 0.166 -0.021 0.374 RESID 390 (S): 0.326 -0.071 -0.204 1.067 -0.317 0.468 RESID 391 (E): 0.865 0.043 1.226 0.437 0.093 -0.216 RESID 392 (Q): 0.868 -0.185 0.352 0.206 0.633 -0.069 RESID 393 (K): -4.249 -0.341 -0.961 0.174 -1.047 -0.232 RESID 394 (F): -0.639 -0.261 0.754 0.105 0.860 -0.545 RESID 395 (Y): 2.459 0.316 0.315 1.133 -2.652 0.272 RESID 396 (N): 0.755 0.091 1.493 1.495 -1.106 0.309 RESID 397 (F): -5.346 0.906 -1.696 -0.986 0.811 0.108 RESID 398 (V): -3.323 0.225 -1.620 -3.367 0.434 -0.623 RESID 399 (I): -1.877 0.592 -0.944 -1.444 1.989 0.341 RESID 400 (L): 1.690 1.126 0.837 0.110 1.750 1.155 RESID 401 (H): -2.706 1.030 0.225 0.197 2.625 0.786 RESID 402 (A): 2.613 0.262 4.485 -1.010 -0.829 0.852 RESID 403 (R): 13.135 -0.203 2.181 2.733 -0.708 1.400 RESID 404 (A): 0.057 -0.280 1.009 1.680 0.476 0.811 RESID 405 (D): -5.512 0.210 0.980 -0.474 1.692 -0.590 RESID 406 (E): 1.152 -0.701 -1.017 0.199 -0.131 -0.711 RESID 407 (H): -3.921 0.036 0.148 0.736 -0.302 0.171 RESID 408 (I): 0.541 0.184 -1.182 0.664 1.204 -0.799 RESID 409 (A): -1.291 -0.209 -1.055 0.650 0.102 0.091 RESID 410 (L): -2.275 -0.007 -0.684 0.336 0.310 -0.418 RESID 411 (R): 2.189 -0.135 1.362 0.560 -1.318 -0.198 RESID 412 (V): -0.655 -0.291 -0.755 1.659 0.393 0.708 RESID 413 (R): 1.900 -0.328 -1.942 1.302 0.294 0.158 RESID 414 (E): -2.845 -0.219 -0.061 0.544 0.022 0.144 RESID 415 (K): 2.079 0.086 -1.420 -0.183 0.567 0.224 RESID 416 (L): -1.581 -0.341 1.122 0.539 -1.023 -0.090 RESID 417 (E): 0.305 0.053 4.532 0.881 -0.662 -0.350 RESID 418 (A): 4.195 -0.102 2.264 1.234 -1.472 0.872 RESID 419 (L): 2.346 -0.330 -1.248 -0.681 -1.780 -0.312 RESID 420 (G): -0.699 ----- -0.035 -0.557 ----- -0.365 RESID 421 (V): -0.187 0.311 ----- -2.051 -2.538 -0.219 RESID 422 (P): ----- -0.076 -0.578 0.118 0.346 ----- RESID 423 (D): -6.144 0.092 -2.241 -0.979 -1.510 0.139 RESID 424 (G): -3.110 ----- 1.627 -1.348 ----- 0.343 RESID 425 (A): -3.919 0.287 1.630 -0.991 2.941 -0.040 RESID 426 (T): -2.900 0.220 -0.342 -1.520 -0.892 0.170 RESID 427 (F): -6.493 -0.270 -2.664 3.693 3.824 0.268 RESID 428 (C): 1.181 -1.189 -0.139 0.089 -0.557 -0.456 RESID 429 (E): 3.892 -0.290 -0.697 1.351 -2.159 0.722 RESID 430 (D): -5.661 0.200 -2.027 -0.366 0.278 -0.429 RESID 431 (F): -2.131 0.144 -0.398 -0.030 0.959 -0.536 RESID 432 (Q): 3.635 0.517 -1.241 -0.948 0.765 0.562 RESID 433 (V): 4.593 0.150 -0.515 0.441 0.858 0.700 RESID 434 (H): 5.570 0.357 -0.999 -2.154 -0.292 0.572 RESID 435 (G): 2.339 ----- -0.204 0.416 ----- 0.348 RESID 436 (R): 1.445 -0.061 1.170 1.711 0.759 0.645 RESID 437 (G): 1.516 ----- 0.592 0.500 ----- 0.239 RESID 438 (E): -2.770 -0.048 0.348 -0.110 -0.156 -0.485 RESID 439 (L): 2.659 -0.282 -0.284 1.438 0.491 0.511 RESID 440 (S): -0.240 0.095 -0.359 0.020 1.524 0.375 RESID 441 (C): ----- -0.755 ----- -2.636 ----- ----- RESID 442 (L): ----- -0.886 -0.336 -0.081 -0.800 ----- RESID 443 (Q): 0.756 -0.598 -1.246 0.885 0.543 0.143 RESID 444 (D): -3.020 -0.174 1.594 0.817 0.506 -1.103 RESID 445 (A): 0.662 -0.550 0.804 1.184 -2.117 -0.229 RESID 446 (I): 1.164 -0.437 2.713 0.732 -1.656 0.367 RESID 447 (D): -0.029 -0.232 -0.878 0.546 -1.480 0.891 RESID 448 (H): -7.358 0.325 -4.402 -2.029 -2.576 -0.860 RESID 449 (S): -1.494 0.692 -0.706 -1.138 1.951 -0.522 RESID 450 (A): -4.561 0.071 -0.511 0.165 -0.643 0.051 RESID 451 (F): -2.207 0.336 -0.636 0.316 1.190 -0.842 RESID 452 (I): -0.872 0.364 -1.062 -1.911 1.488 0.009 RESID 453 (I): -0.402 0.400 -0.477 -1.014 -0.713 1.649 RESID 454 (L): -2.936 -0.090 -1.596 0.515 1.540 -0.515 RESID 455 (L): -0.952 0.252 -2.581 0.513 0.275 -0.838 RESID 456 (L): 0.845 -0.317 -1.534 1.066 1.269 0.109 RESID 457 (T): 0.677 -0.098 0.667 0.099 0.773 -0.946 RESID 458 (S): -5.735 0.234 -0.258 -0.350 0.124 0.263 RESID 459 (N): -0.409 0.059 -0.631 -0.871 0.324 0.465 RESID 460 (F): 3.869 0.092 0.304 1.058 0.316 -0.357 RESID 461 (D): ----- 0.127 0.320 -0.317 -3.199 ----- RESID 462 (C): 5.200 -0.604 -1.312 2.865 -0.927 -0.211 RESID 463 (R): -0.057 -0.105 0.055 1.044 0.718 -0.154 RESID 464 (L): 0.396 -0.177 1.317 -0.485 0.478 0.047 RESID 465 (S): -2.175 0.151 -0.293 0.646 0.568 0.083 RESID 466 (L): -2.036 -0.085 0.097 0.337 0.636 0.067 RESID 467 (H): -0.809 -0.076 -0.270 0.596 -1.473 -0.586 RESID 468 (Q): -1.239 0.014 1.112 0.224 -0.456 -0.028 RESID 469 (V): -0.141 -0.183 -0.018 1.132 0.443 0.351 RESID 470 (N): 0.635 0.133 0.575 -0.110 -0.161 0.596 RESID 471 (Q): -0.812 -0.034 0.183 0.127 0.248 0.400 RESID 472 (A): -0.717 0.366 -0.005 -0.771 0.143 -0.459 RESID 473 (M): -0.799 0.003 -1.798 -0.141 0.636 -0.068 RESID 474 (M): -1.003 0.107 -0.491 -1.019 0.721 -0.597 RESID 475 (S): -0.889 -0.084 -0.485 0.568 -0.180 -0.605 RESID 476 (N): 0.118 -0.125 1.183 -0.234 -0.099 -0.343 RESID 477 (L): -0.640 -0.377 0.295 0.881 -0.528 0.246 RESID 478 (T): -3.480 0.157 -0.638 -1.752 0.693 -0.053 RESID 479 (R): 1.698 -0.102 -0.968 -1.561 -0.003 -0.275 RESID 480 (Q): 2.976 -0.086 -0.266 0.443 -0.733 0.177 RESID 481 (G): -2.628 ----- -0.869 -1.249 ----- 0.640 RESID 482 (S): 0.643 0.017 ----- 1.466 -0.119 0.063 RESID 483 (P): ----- -0.283 0.402 0.884 -0.223 ----- RESID 484 (D): -2.089 -0.059 0.435 0.549 0.318 -0.108 RESID 485 (C): -3.325 0.187 -0.724 -0.268 1.662 0.321 RESID 486 (V): 2.260 -0.184 -0.092 0.697 -3.620 0.012 RESID 487 (I): 3.945 0.279 ----- -0.530 1.137 0.228 RESID 488 (P): ----- -0.179 -2.200 0.542 2.417 ----- RESID 489 (F): 2.143 0.884 -1.118 -2.462 3.173 1.523 RESID 490 (L): 8.948 0.521 -1.073 -1.206 -1.363 1.759 RESID 491 (P): ----- 0.706 0.596 -0.365 -0.016 ----- RESID 492 (L): -1.368 -1.272 0.022 0.098 1.767 -0.451 RESID 493 (E): -2.171 -0.223 0.577 2.216 -0.081 1.586 RESID 494 (S): 2.852 -0.151 -0.399 -0.580 -1.103 0.494 RESID 495 (S): 2.180 -0.047 ----- -0.037 -1.101 0.573 RESID 496 (P): ----- -0.366 -0.399 0.361 -0.572 ----- RESID 497 (A): -3.349 0.123 -0.032 -0.846 0.148 -0.201 RESID 498 (Q): -0.605 0.072 0.104 -0.209 1.162 -0.595 RESID 499 (L): 0.129 -0.019 -0.353 0.215 -1.186 -0.183 RESID 500 (S): 2.044 0.134 1.248 -0.770 0.579 -0.077 RESID 501 (S): 4.644 -0.132 0.365 1.310 -0.433 0.429 RESID 502 (D): -0.770 -0.033 -0.458 -0.201 -0.165 0.091 RESID 503 (T): 1.694 -0.094 -0.473 0.306 -0.188 -0.266 RESID 504 (A): 0.333 -0.225 1.340 0.641 -0.379 0.288 RESID 505 (S): -0.229 -0.101 1.210 1.247 -0.111 0.086 RESID 506 (L): 2.336 -0.030 0.348 -0.076 -0.179 -0.006 RESID 507 (L): -0.632 -0.318 0.149 -0.022 -0.088 -0.495 RESID 508 (S): -0.789 -0.101 -0.784 0.492 0.112 -0.448 RESID 509 (G): 4.456 ----- -0.750 0.734 ----- 0.610 RESID 510 (L): -1.697 0.599 0.409 -1.128 0.033 0.195 RESID 511 (V): 2.198 -0.094 -0.939 0.769 -0.225 0.444 RESID 512 (R): -4.872 0.568 0.802 -1.818 2.018 -0.273 RESID 513 (L): -6.790 0.118 -0.807 -0.317 0.673 -0.343 RESID 514 (D): 3.343 0.468 1.946 0.170 -1.833 1.064 RESID 515 (E): 9.525 -1.208 0.475 0.546 0.018 0.732 RESID 516 (H): -3.642 -0.777 1.644 3.137 -1.223 0.733 RESID 517 (S): -3.131 -0.402 2.205 1.829 -0.755 -0.377 RESID 518 (Q): 0.365 -0.073 1.154 0.832 0.388 0.233 RESID 519 (I): -6.407 0.496 -1.720 -0.773 -0.937 0.444 RESID 520 (F): -0.383 0.073 -0.332 1.539 1.295 -0.818 RESID 521 (A): -3.615 0.304 1.286 0.917 -0.293 0.553 RESID 522 (R): 2.013 -0.062 0.510 0.284 0.128 -0.667 RESID 523 (K): 1.599 -0.216 2.195 0.931 -0.853 0.566 RESID 524 (V): 2.489 -0.882 -0.077 2.788 0.069 0.152 RESID 525 (A): 0.418 -0.103 0.490 0.252 -0.461 -0.709 RESID 526 (N): -2.602 -0.146 -1.201 -0.841 0.918 0.109 RESID 527 (T): 0.343 -0.122 -1.064 1.358 0.288 0.122 RESID 528 (F): -2.385 -0.271 -0.750 -0.711 1.034 -0.464 RESID 529 (K): -2.252 0.246 0.199 -1.377 0.840 -0.320 RESID 530 (P): ----- -0.027 1.268 0.492 0.398 ----- RESID 531 (H): -0.896 -0.019 2.097 1.475 0.232 0.226 RESID 532 (R): 1.316 0.012 0.692 1.263 -0.511 0.326 RESID 533 (L): -2.393 -0.058 0.790 -0.782 -0.442 0.051 RESID 534 (Q): -0.791 -0.039 0.234 -0.843 0.118 0.489 RESID 535 (A): 0.615 0.028 1.046 0.303 0.133 -0.038 RESID 536 (R): 0.226 -0.035 -0.442 -0.522 -1.624 0.022 RESID 537 (K): 2.589 -1.398 0.010 0.617 -0.652 -0.337 RESID 538 (A): -2.181 -0.033 0.940 -0.734 -0.064 -0.205 RESID 539 (M): 2.115 0.178 0.064 -0.613 0.389 -0.023 RESID 540 (W): 3.406 -0.145 -1.453 0.445 -0.977 -0.419 RESID 541 (R): -2.097 -0.503 0.332 -1.636 -0.030 -0.156 RESID 542 (K): 1.003 0.012 -0.156 -0.407 0.698 -0.259 RESID 543 (E): 1.219 -0.151 0.284 -0.298 -0.608 0.145 RESID 544 (Q): 0.187 -0.426 0.466 0.652 -0.241 0.160 DATA CS_STAT_INFO N RMS: 3.056 ppm Count: 149 Average Difference: 0.144 +/- 3.063 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 164 Average Difference: 0.033 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 153 Average Difference: -0.002 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 158 Average Difference: -0.124 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.147 ppm Count: 151 Average Difference: -0.020 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 149 Average Difference: -0.074 +/- 0.533 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 122.204 1.942 RESID 387 (E): HA 4.439 4.439 4.527 -0.088 RESID 387 (E): C 176.100 176.100 176.425 -0.325 RESID 387 (E): CA 56.420 56.420 56.138 0.282 RESID 387 (E): CB 30.366 30.366 30.609 -0.243 RESID 387 (E): H 8.902 8.902 8.515 0.387 RESID 388 (S): N 117.607 117.607 116.956 0.651 RESID 388 (S): HA 4.503 4.503 4.538 -0.035 RESID 388 (S): C 174.684 174.684 173.746 0.938 RESID 388 (S): CA 58.374 58.374 57.764 0.610 RESID 388 (S): CB 63.849 63.849 62.310 1.539 RESID 388 (S): H 8.613 8.613 8.451 0.162 RESID 389 (S): N 117.752 117.752 116.603 1.149 RESID 389 (S): HA 4.511 4.511 4.229 0.282 RESID 389 (S): C 174.805 174.805 173.908 0.897 RESID 389 (S): CA 58.504 58.504 58.221 0.283 RESID 389 (S): CB 63.758 63.758 63.204 0.554 RESID 389 (S): H 8.508 8.508 8.193 0.315 RESID 390 (S): N 117.479 117.479 115.648 1.831 RESID 390 (S): HA 4.469 4.469 4.567 -0.098 RESID 390 (S): C 174.484 174.484 174.721 -0.237 RESID 390 (S): CA 58.619 58.619 57.853 0.766 RESID 390 (S): CB 63.764 63.764 63.135 0.630 RESID 390 (S): H 8.398 8.398 8.166 0.232 RESID 391 (E): N 122.274 122.274 125.729 -3.455 RESID 391 (E): HA 4.309 4.309 4.392 -0.083 RESID 391 (E): C 176.260 176.260 174.905 1.355 RESID 391 (E): CA 56.530 56.530 55.593 0.937 RESID 391 (E): CB 30.322 30.322 30.450 -0.128 RESID 391 (E): H 8.305 8.305 8.557 -0.252 RESID 392 (Q): N 121.310 121.310 118.476 2.834 RESID 392 (Q): HA 4.315 4.315 4.055 0.260 RESID 392 (Q): C 175.092 175.092 172.827 2.265 RESID 392 (Q): CA 55.606 55.606 54.309 1.296 RESID 392 (Q): CB 29.730 29.730 31.626 -1.896 RESID 392 (Q): H 8.355 8.355 7.815 0.540 RESID 393 (K): N 123.136 123.136 122.101 1.035 RESID 393 (K): HA 4.156 4.156 3.680 0.476 RESID 393 (K): C 173.491 173.491 175.017 -1.526 RESID 393 (K): CA 55.798 55.798 56.565 -0.767 RESID 393 (K): CB 33.717 33.717 32.252 1.466 RESID 393 (K): H 8.124 8.124 7.993 0.131 RESID 394 (F): N 121.590 121.590 123.667 -2.077 RESID 394 (F): HA 4.305 4.305 4.029 0.276 RESID 394 (F): C 174.274 174.274 174.876 -0.602 RESID 394 (F): CA 56.506 56.506 55.934 0.571 RESID 394 (F): CB 41.095 41.095 40.163 0.932 RESID 394 (F): H 7.698 7.698 7.611 0.087 RESID 395 (Y): N 125.520 125.520 117.760 7.760 RESID 395 (Y): HA 4.599 4.599 4.646 -0.047 RESID 395 (Y): C 175.771 175.771 176.639 -0.868 RESID 395 (Y): CA 56.834 56.834 55.798 1.036 RESID 395 (Y): CB 39.240 39.240 40.013 -0.773 RESID 395 (Y): H 8.392 8.392 8.166 0.226 RESID 396 (N): N 119.959 119.959 118.028 1.931 RESID 396 (N): HA 4.844 4.844 4.930 -0.086 RESID 396 (N): C 175.695 175.695 174.237 1.458 RESID 396 (N): CA 55.267 55.267 53.823 1.444 RESID 396 (N): CB 38.726 38.726 40.912 -2.186 RESID 396 (N): H 8.698 8.698 8.815 -0.117 RESID 397 (F): N 108.003 108.003 114.775 -6.772 RESID 397 (F): HA 5.835 5.835 5.009 0.826 RESID 397 (F): C 171.769 171.769 173.048 -1.279 RESID 397 (F): CA 55.640 55.640 56.778 -1.138 RESID 397 (F): CB 41.175 41.175 40.286 0.889 RESID 397 (F): H 6.945 6.945 7.583 -0.638 RESID 398 (V): N 116.859 116.859 123.385 -6.526 RESID 398 (V): HA 4.632 4.632 4.143 0.489 RESID 398 (V): C 173.392 173.392 174.556 -1.164 RESID 398 (V): CA 58.524 58.524 61.654 -3.130 RESID 398 (V): CB 34.191 34.191 32.593 1.598 RESID 398 (V): H 8.248 8.248 8.661 -0.413 RESID 399 (I): N 126.593 126.593 130.384 -3.791 RESID 399 (I): HA 4.669 4.669 4.510 0.159 RESID 399 (I): C 174.745 174.745 175.780 -1.035 RESID 399 (I): CA 60.413 60.413 61.048 -0.635 RESID 399 (I): CB 39.068 39.068 37.898 1.170 RESID 399 (I): H 8.813 8.813 7.982 0.831 RESID 400 (L): N 131.458 131.458 129.788 1.670 RESID 400 (L): HA 5.461 5.461 4.528 0.933 RESID 400 (L): C 175.546 175.546 175.008 0.538 RESID 400 (L): CA 54.141 54.141 54.300 -0.159 RESID 400 (L): CB 42.434 42.434 42.392 0.042 RESID 400 (L): H 9.646 9.646 8.803 0.843 RESID 401 (H): N 115.280 115.280 118.028 -2.748 RESID 401 (H): HA 5.315 5.315 3.797 1.518 RESID 401 (H): C 173.824 173.824 172.663 1.161 RESID 401 (H): CA 53.036 53.036 53.824 -0.788 RESID 401 (H): CB 34.520 34.520 31.642 2.878 RESID 401 (H): H 7.941 7.941 7.443 0.498 RESID 402 (A): N 124.127 124.127 121.332 2.795 RESID 402 (A): HA 4.716 4.716 4.507 0.209 RESID 402 (A): C 181.612 181.612 176.829 4.783 RESID 402 (A): CA 51.171 51.171 51.292 -0.121 RESID 402 (A): CB 19.500 19.500 20.538 -1.038 RESID 402 (A): H 9.537 9.537 8.692 0.845 RESID 403 (R): N 131.985 131.985 119.184 12.801 RESID 403 (R): HA 4.060 4.060 4.274 -0.214 RESID 403 (R): C 178.742 178.742 176.659 2.083 RESID 403 (R): CA 60.863 60.863 57.775 3.088 RESID 403 (R): CB 29.463 29.463 30.294 -0.831 RESID 403 (R): H 10.351 10.351 8.803 1.548 RESID 404 (A): N 119.191 119.191 119.268 -0.077 RESID 404 (A): HA 4.234 4.234 4.540 -0.306 RESID 404 (A): C 177.719 177.719 176.602 1.117 RESID 404 (A): CA 54.034 54.034 52.272 1.762 RESID 404 (A): CB 18.781 18.781 18.287 0.494 RESID 404 (A): H 8.993 8.993 8.169 0.824 RESID 405 (D): N 113.590 113.590 119.162 -5.572 RESID 405 (D): HA 4.993 4.993 4.745 0.248 RESID 405 (D): C 176.722 176.722 175.698 1.024 RESID 405 (D): CA 53.385 53.385 53.936 -0.551 RESID 405 (D): CB 42.861 42.861 41.115 1.746 RESID 405 (D): H 7.682 7.682 8.113 -0.431 RESID 406 (E): N 122.708 122.708 121.484 1.224 RESID 406 (E): HA 3.070 3.070 3.748 -0.678 RESID 406 (E): C 176.516 176.516 177.423 -0.907 RESID 406 (E): CA 60.631 60.631 60.381 0.250 RESID 406 (E): CB 29.773 29.773 29.914 -0.141 RESID 406 (E): H 7.718 7.718 8.362 -0.644 RESID 407 (H): N 114.383 114.383 118.268 -3.885 RESID 407 (H): HA 4.240 4.240 4.218 0.022 RESID 407 (H): C 177.423 177.423 177.325 0.098 RESID 407 (H): CA 59.169 59.169 58.587 0.582 RESID 407 (H): CB 27.784 27.784 28.358 -0.574 RESID 407 (H): H 8.968 8.968 8.758 0.210 RESID 408 (I): N 120.740 120.740 119.849 0.891 RESID 408 (I): HA 3.497 3.497 3.328 0.169 RESID 408 (I): C 176.712 176.712 177.861 -1.149 RESID 408 (I): CA 64.645 64.645 63.728 0.917 RESID 408 (I): CB 38.068 38.068 36.732 1.336 RESID 408 (I): H 6.892 6.892 7.304 -0.412 RESID 409 (A): N 120.791 120.791 122.133 -1.342 RESID 409 (A): HA 3.476 3.476 3.728 -0.252 RESID 409 (A): C 178.342 178.342 179.185 -0.843 RESID 409 (A): CA 55.587 55.587 54.783 0.804 RESID 409 (A): CB 17.885 17.885 17.864 0.021 RESID 409 (A): H 7.699 7.699 7.657 0.042 RESID 410 (L): N 115.828 115.828 118.720 -2.892 RESID 410 (L): HA 3.834 3.834 3.928 -0.094 RESID 410 (L): C 178.629 178.629 179.013 -0.384 RESID 410 (L): CA 57.982 57.982 58.128 -0.146 RESID 410 (L): CB 41.298 41.298 41.106 0.192 RESID 410 (L): H 7.881 7.881 8.234 -0.353 RESID 411 (R): N 121.230 121.230 119.264 1.966 RESID 411 (R): HA 3.942 3.942 4.123 -0.181 RESID 411 (R): C 179.847 179.847 178.385 1.462 RESID 411 (R): CA 59.838 59.838 59.106 0.732 RESID 411 (R): CB 28.825 28.825 30.143 -1.318 RESID 411 (R): H 7.399 7.399 7.900 -0.501 RESID 412 (V): N 120.426 120.426 121.363 -0.937 RESID 412 (V): HA 3.306 3.306 3.795 -0.489 RESID 412 (V): C 176.961 176.961 177.898 -0.937 RESID 412 (V): CA 67.037 67.037 65.276 1.761 RESID 412 (V): CB 31.334 31.334 31.289 0.045 RESID 412 (V): H 8.680 8.680 8.154 0.526 RESID 413 (R): N 120.592 120.592 119.181 1.411 RESID 413 (R): HA 3.837 3.837 4.227 -0.390 RESID 413 (R): C 177.859 177.859 179.766 -1.907 RESID 413 (R): CA 60.723 60.723 59.797 0.926 RESID 413 (R): CB 29.767 29.767 29.692 0.075 RESID 413 (R): H 8.419 8.419 8.480 -0.061 RESID 414 (E): N 116.197 116.197 118.828 -2.631 RESID 414 (E): HA 4.001 4.001 4.236 -0.235 RESID 414 (E): C 178.769 178.769 178.920 -0.151 RESID 414 (E): CA 59.263 59.263 58.329 0.934 RESID 414 (E): CB 29.323 29.323 28.930 0.393 RESID 414 (E): H 7.851 7.851 7.738 0.113 RESID 415 (K): N 122.677 122.677 120.051 2.626 RESID 415 (K): HA 4.190 4.190 4.108 0.082 RESID 415 (K): C 178.257 178.257 179.073 -0.816 RESID 415 (K): CA 59.027 59.027 58.553 0.474 RESID 415 (K): CB 32.981 32.981 32.051 0.930 RESID 415 (K): H 8.252 8.252 7.716 0.536 RESID 416 (L): N 118.059 118.059 118.027 0.032 RESID 416 (L): HA 3.821 3.821 4.201 -0.380 RESID 416 (L): C 179.178 179.178 177.854 1.324 RESID 416 (L): CA 58.437 58.437 57.832 0.605 RESID 416 (L): CB 41.014 41.014 41.958 -0.944 RESID 416 (L): H 8.532 8.532 8.432 0.100 RESID 417 (E): N 118.026 118.026 118.881 -0.855 RESID 417 (E): HA 4.326 4.326 4.466 -0.140 RESID 417 (E): C 181.541 181.541 177.711 3.830 RESID 417 (E): CA 59.090 59.090 58.340 0.750 RESID 417 (E): CB 28.687 28.687 29.209 -0.522 RESID 417 (E): H 8.027 8.027 8.269 -0.242 RESID 418 (A): N 124.542 124.542 120.423 4.119 RESID 418 (A): HA 4.220 4.220 4.296 -0.076 RESID 418 (A): C 179.875 179.875 177.582 2.293 RESID 418 (A): CA 54.715 54.715 53.652 1.063 RESID 418 (A): CB 17.771 17.771 19.175 -1.404 RESID 418 (A): H 8.332 8.332 7.607 0.725 RESID 419 (L): N 118.734 118.734 116.085 2.649 RESID 419 (L): HA 4.334 4.334 4.676 -0.342 RESID 419 (L): C 176.606 176.606 177.789 -1.183 RESID 419 (L): CA 55.011 55.011 55.673 -0.662 RESID 419 (L): CB 41.788 41.788 43.584 -1.796 RESID 419 (L): H 7.810 7.810 8.117 -0.307 RESID 420 (G): N 105.310 105.310 105.928 -0.618 RESID 420 (G): C 173.651 173.651 173.551 0.100 RESID 420 (G): CA 45.299 45.299 45.913 -0.614 RESID 420 (G): H 7.686 7.686 7.974 -0.288 RESID 421 (V): N 123.290 123.290 123.955 -0.665 RESID 421 (V): HA 4.430 4.430 3.878 0.552 RESID 421 (V): CA 59.185 59.185 61.500 -2.315 RESID 421 (V): CB 30.438 30.438 32.391 -1.953 RESID 421 (V): H 8.047 8.047 8.164 -0.117 RESID 422 (P): HA 4.546 4.546 4.768 -0.222 RESID 422 (P): C 176.327 176.327 177.233 -0.906 RESID 422 (P): CA 62.616 62.616 62.661 -0.045 RESID 422 (P): CB 33.257 33.257 32.919 0.338 RESID 423 (D): N 112.147 112.147 118.840 -6.693 RESID 423 (D): HA 4.371 4.371 4.485 -0.114 RESID 423 (D): C 175.129 175.129 177.605 -2.476 RESID 423 (D): CA 55.186 55.186 56.027 -0.841 RESID 423 (D): CB 38.969 38.969 40.734 -1.765 RESID 423 (D): H 8.587 8.587 8.403 0.184 RESID 424 (G): N 106.024 106.024 109.538 -3.514 RESID 424 (G): C 173.482 173.482 172.502 0.980 RESID 424 (G): CA 42.862 42.862 44.941 -2.079 RESID 424 (G): H 8.351 8.351 8.206 0.145 RESID 425 (A): N 118.974 118.974 122.505 -3.531 RESID 425 (A): HA 4.432 4.432 4.175 0.257 RESID 425 (A): C 176.170 176.170 174.448 1.722 RESID 425 (A): CA 50.699 50.699 51.920 -1.221 RESID 425 (A): CB 21.805 21.805 18.814 2.991 RESID 425 (A): H 7.132 7.132 6.933 0.200 RESID 426 (T): N 109.481 109.481 110.763 -1.282 RESID 426 (T): HA 5.010 5.010 4.555 0.455 RESID 426 (T): C 172.577 172.577 172.840 -0.263 RESID 426 (T): CA 60.184 60.184 60.715 -0.531 RESID 426 (T): CB 70.135 70.135 70.907 -0.772 RESID 426 (T): H 8.235 8.235 7.801 0.434 RESID 427 (F): N 120.512 120.512 127.714 -7.202 RESID 427 (F): HA 4.470 4.470 4.865 -0.395 RESID 427 (F): C 171.194 171.194 173.949 -2.755 RESID 427 (F): CA 58.832 58.832 54.965 3.867 RESID 427 (F): CB 42.270 42.270 38.811 3.459 RESID 427 (F): H 9.062 9.062 8.498 0.564 RESID 428 (C): N 127.207 127.207 124.385 2.822 RESID 428 (C): HA 3.662 3.662 4.633 -0.971 RESID 428 (C): C 173.340 173.340 173.765 -0.425 RESID 428 (C): CA 56.585 56.585 55.935 0.650 RESID 428 (C): CB 27.599 27.599 30.805 -3.206 RESID 428 (C): H 7.581 7.581 8.298 -0.717 RESID 429 (E): N 127.820 127.820 120.939 6.881 RESID 429 (E): HA 4.118 4.118 4.375 -0.257 RESID 429 (E): C 174.812 174.812 175.084 -0.272 RESID 429 (E): CA 56.700 56.700 55.985 0.715 RESID 429 (E): CB 29.864 29.864 30.637 -0.773 RESID 429 (E): H 8.567 8.567 8.400 0.167 RESID 430 (D): N 119.497 119.497 124.887 -5.390 RESID 430 (D): HA 4.537 4.537 4.817 -0.280 RESID 430 (D): C 175.805 175.805 175.519 0.286 RESID 430 (D): CA 53.841 53.841 53.022 0.819 RESID 430 (D): CB 41.126 41.126 42.252 -1.126 RESID 430 (D): H 8.105 8.105 8.482 -0.377 RESID 431 (F): N 119.730 119.730 120.329 -0.599 RESID 431 (F): HA 4.534 4.534 4.631 -0.097 RESID 431 (F): C 174.990 174.990 175.889 -0.899 RESID 431 (F): CA 57.977 57.977 56.652 1.325 RESID 431 (F): CB 39.428 39.428 40.288 -0.860 RESID 431 (F): H 7.766 7.766 8.620 -0.854 RESID 432 (Q): N 120.736 120.736 119.959 0.777 RESID 432 (Q): HA 4.277 4.277 4.057 0.220 RESID 432 (Q): C 175.457 175.457 176.129 -0.672 RESID 432 (Q): CA 55.952 55.952 56.567 -0.615 RESID 432 (Q): CB 29.511 29.511 28.420 1.091 RESID 432 (Q): H 8.176 8.176 8.122 0.054 RESID 433 (V): N 120.168 120.168 116.506 3.662 RESID 433 (V): HA 4.023 4.023 3.940 0.083 RESID 433 (V): C 175.658 175.658 176.948 -1.290 RESID 433 (V): CA 62.211 62.211 61.463 0.748 RESID 433 (V): CB 32.768 32.768 32.587 0.181 RESID 433 (V): H 7.872 7.872 7.525 0.347 RESID 434 (H): N 122.265 122.265 117.871 4.394 RESID 434 (H): HA 4.768 4.768 4.249 0.519 RESID 434 (H): C 174.796 174.796 175.774 -0.978 RESID 434 (H): CA 55.152 55.152 57.625 -2.473 RESID 434 (H): CB 29.481 29.481 30.053 -0.572 RESID 434 (H): H 8.643 8.643 8.321 0.322 RESID 435 (G): N 110.149 110.149 107.413 2.736 RESID 435 (G): C 173.889 173.889 173.715 0.174 RESID 435 (G): CA 45.142 45.142 45.276 -0.134 RESID 435 (G): H 8.512 8.512 7.519 0.993 RESID 436 (R): N 120.632 120.632 121.746 -1.114 RESID 436 (R): HA 4.335 4.335 4.560 -0.225 RESID 436 (R): C 177.201 177.201 176.761 0.440 RESID 436 (R): CA 56.625 56.625 55.313 1.312 RESID 436 (R): CB 30.504 30.504 29.809 0.695 RESID 436 (R): H 8.427 8.427 8.499 -0.072 RESID 437 (G): N 110.952 110.952 107.382 3.570 RESID 437 (G): C 174.365 174.365 175.269 -0.904 RESID 437 (G): CA 45.410 45.410 44.781 0.629 RESID 437 (G): H 8.701 8.701 8.073 0.628 RESID 438 (E): N 120.045 120.045 119.790 0.255 RESID 438 (E): HA 4.304 4.304 4.261 0.043 RESID 438 (E): C 176.796 176.796 176.721 0.075 RESID 438 (E): CA 57.056 57.056 58.107 -1.051 RESID 438 (E): CB 30.216 30.216 29.618 0.598 RESID 438 (E): H 8.247 8.247 8.596 -0.349 RESID 439 (L): N 120.676 120.676 114.590 6.086 RESID 439 (L): HA 4.421 4.421 4.723 -0.302 RESID 439 (L): C 177.683 177.683 176.949 0.734 RESID 439 (L): CA 54.883 54.883 53.370 1.513 RESID 439 (L): CB 42.792 42.792 43.806 -1.014 RESID 439 (L): H 8.301 8.301 7.262 1.039 RESID 440 (S): N 116.137 116.137 115.883 0.254 RESID 440 (S): HA 4.330 4.330 4.312 0.018 RESID 440 (S): C 174.741 174.741 174.303 0.438 RESID 440 (S): CA 60.261 60.261 60.446 -0.185 RESID 440 (S): CB 64.570 64.570 63.568 1.002 RESID 440 (S): H 9.072 9.072 8.503 0.569 RESID 441 (C): HA 3.796 3.796 4.766 -0.970 RESID 441 (C): CA 55.121 55.121 57.087 -1.966 RESID 442 (L): HA 3.204 3.204 4.415 -1.211 RESID 442 (L): C 177.954 177.954 177.752 0.202 RESID 442 (L): CA 57.904 57.904 57.971 -0.067 RESID 442 (L): CB 41.028 41.028 41.846 -0.818 RESID 443 (Q): N 118.090 118.090 118.246 -0.156 RESID 443 (Q): HA 3.545 3.545 3.977 -0.432 RESID 443 (Q): C 177.125 177.125 177.043 0.082 RESID 443 (Q): CA 59.295 59.295 58.378 0.917 RESID 443 (Q): CB 28.633 28.633 27.767 0.866 RESID 443 (Q): H 8.701 8.701 8.133 0.568 RESID 444 (D): N 117.663 117.663 118.993 -1.330 RESID 444 (D): HA 4.385 4.385 4.394 -0.009 RESID 444 (D): C 178.250 178.250 177.820 0.430 RESID 444 (D): CA 57.248 57.248 57.158 0.090 RESID 444 (D): CB 41.193 41.193 41.046 0.147 RESID 444 (D): H 7.381 7.381 8.267 -0.886 RESID 445 (A): N 120.878 120.878 121.617 -0.739 RESID 445 (A): HA 3.790 3.790 4.406 -0.616 RESID 445 (A): C 178.530 178.530 179.074 -0.544 RESID 445 (A): CA 55.093 55.093 54.523 0.570 RESID 445 (A): CB 17.210 17.210 18.894 -1.684 RESID 445 (A): H 7.408 7.408 8.166 -0.758 RESID 446 (I): N 117.251 117.251 114.943 2.308 RESID 446 (I): HA 3.580 3.580 4.101 -0.521 RESID 446 (I): C 178.093 178.093 175.784 2.309 RESID 446 (I): CA 63.818 63.818 62.860 0.958 RESID 446 (I): CB 37.530 37.530 37.907 -0.377 RESID 446 (I): H 7.985 7.985 7.364 0.621 RESID 447 (D): N 118.338 118.338 119.181 -0.843 RESID 447 (D): HA 4.395 4.395 4.695 -0.300 RESID 447 (D): C 177.383 177.383 176.889 0.494 RESID 447 (D): CA 56.603 56.603 56.232 0.371 RESID 447 (D): CB 40.505 40.505 42.476 -1.971 RESID 447 (D): H 8.539 8.539 7.896 0.643 RESID 448 (H): N 112.392 112.392 116.732 -4.340 RESID 448 (H): HA 4.630 4.630 4.560 0.070 RESID 448 (H): C 171.362 171.362 175.849 -4.487 RESID 448 (H): CA 55.707 55.707 57.418 -1.711 RESID 448 (H): CB 28.505 28.505 31.775 -3.270 RESID 448 (H): H 7.422 7.422 8.470 -1.048 RESID 449 (S): N 111.448 111.448 114.838 -3.390 RESID 449 (S): HA 5.221 5.221 4.649 0.572 RESID 449 (S): C 174.161 174.161 174.524 -0.363 RESID 449 (S): CA 56.680 56.680 58.245 -1.565 RESID 449 (S): CB 66.508 66.508 64.016 2.492 RESID 449 (S): H 6.954 6.954 7.810 -0.856 RESID 450 (A): N 123.672 123.672 127.281 -3.609 RESID 450 (A): HA 4.237 4.237 4.126 0.111 RESID 450 (A): C 176.909 176.909 176.735 0.174 RESID 450 (A): CA 54.355 54.355 54.618 -0.263 RESID 450 (A): CB 19.101 19.101 19.182 -0.081 RESID 450 (A): H 7.874 7.874 8.771 -0.897 RESID 451 (F): N 112.470 112.470 114.146 -1.676 RESID 451 (F): HA 5.155 5.155 4.874 0.281 RESID 451 (F): C 174.385 174.385 175.115 -0.730 RESID 451 (F): CA 57.285 57.285 55.145 2.140 RESID 451 (F): CB 43.405 43.405 40.566 2.838 RESID 451 (F): H 7.393 7.393 7.652 -0.259 RESID 452 (I): N 122.539 122.539 123.093 -0.554 RESID 452 (I): HA 4.682 4.682 4.302 0.380 RESID 452 (I): C 174.010 174.010 175.235 -1.225 RESID 452 (I): CA 59.149 59.149 60.692 -1.543 RESID 452 (I): CB 39.219 39.219 37.433 1.786 RESID 452 (I): H 9.134 9.134 9.061 0.073 RESID 453 (I): N 127.025 127.025 129.056 -2.031 RESID 453 (I): HA 5.154 5.154 4.816 0.338 RESID 453 (I): C 174.996 174.996 175.149 -0.153 RESID 453 (I): CA 59.263 59.263 60.378 -1.115 RESID 453 (I): CB 39.141 39.141 39.747 -0.606 RESID 453 (I): H 9.503 9.503 8.446 1.057 RESID 454 (L): N 126.225 126.225 129.334 -3.109 RESID 454 (L): HA 4.603 4.603 4.731 -0.128 RESID 454 (L): C 174.221 174.221 176.463 -2.242 RESID 454 (L): CA 53.036 53.036 52.898 0.139 RESID 454 (L): CB 42.323 42.323 40.720 1.603 RESID 454 (L): H 8.369 8.369 8.536 -0.167 RESID 455 (L): N 125.659 125.659 128.053 -2.394 RESID 455 (L): HA 4.484 4.484 4.442 0.042 RESID 455 (L): C 173.203 173.203 175.615 -2.412 RESID 455 (L): CA 54.758 54.758 53.957 0.801 RESID 455 (L): CB 41.497 41.497 41.206 0.291 RESID 455 (L): H 7.591 7.591 8.748 -1.157 RESID 456 (L): N 126.964 126.964 125.011 1.953 RESID 456 (L): HA 4.137 4.137 4.407 -0.270 RESID 456 (L): C 174.980 174.980 176.334 -1.354 RESID 456 (L): CA 56.301 56.301 55.555 0.746 RESID 456 (L): CB 41.287 41.287 40.110 1.177 RESID 456 (L): H 8.626 8.626 8.531 0.095 RESID 457 (T): N 112.944 112.944 111.381 1.563 RESID 457 (T): HA 4.732 4.732 4.844 -0.112 RESID 457 (T): C 176.340 176.340 175.901 0.439 RESID 457 (T): CA 59.673 59.673 59.739 -0.066 RESID 457 (T): CB 72.992 72.992 72.450 0.542 RESID 457 (T): H 7.172 7.172 8.159 -0.987 RESID 458 (S): N 114.953 114.953 119.737 -4.784 RESID 458 (S): HA 4.427 4.427 4.256 0.171 RESID 458 (S): C 174.864 174.864 175.594 -0.730 RESID 458 (S): CA 60.852 60.852 61.001 -0.148 RESID 458 (S): CB 63.075 63.075 63.086 -0.011 RESID 458 (S): H 9.180 9.180 8.753 0.427 RESID 459 (N): N 116.690 116.690 118.030 -1.340 RESID 459 (N): HA 4.802 4.802 4.793 0.009 RESID 459 (N): C 173.978 173.978 174.521 -0.543 RESID 459 (N): CA 53.906 53.906 54.755 -0.849 RESID 459 (N): CB 39.680 39.680 39.573 0.107 RESID 459 (N): H 8.755 8.755 8.370 0.385 RESID 460 (F): N 122.883 122.883 119.645 3.238 RESID 460 (F): HA 4.590 4.590 4.631 -0.041 RESID 460 (F): C 173.986 173.986 173.773 0.213 RESID 460 (F): CA 57.737 57.737 56.484 1.253 RESID 460 (F): CB 42.103 42.103 41.593 0.510 RESID 460 (F): H 7.585 7.585 7.942 -0.357 RESID 461 (D): HA 4.668 4.668 4.662 0.006 RESID 461 (D): C 175.420 175.420 175.292 0.128 RESID 461 (D): CA 52.128 52.128 52.821 -0.693 RESID 461 (D): CB 39.880 39.880 43.258 -3.378 RESID 462 (C): N 126.268 126.268 119.031 7.237 RESID 462 (C): HA 3.866 3.866 4.410 -0.544 RESID 462 (C): C 175.322 175.322 176.479 -1.157 RESID 462 (C): CA 62.349 62.349 58.951 3.398 RESID 462 (C): CB 27.376 27.376 29.122 -1.746 RESID 462 (C): H 8.550 8.550 8.628 -0.078 RESID 463 (R): N 119.481 119.481 121.487 -2.006 RESID 463 (R): HA 3.810 3.810 3.815 -0.005 RESID 463 (R): C 178.671 178.671 178.215 0.456 RESID 463 (R): CA 60.125 60.125 59.364 0.761 RESID 463 (R): CB 29.937 29.937 29.084 0.853 RESID 463 (R): H 8.365 8.365 8.481 -0.116 RESID 464 (L): N 120.291 120.291 119.843 0.448 RESID 464 (L): HA 4.116 4.116 4.121 -0.005 RESID 464 (L): C 179.247 179.247 178.358 0.889 RESID 464 (L): CA 57.489 57.489 58.174 -0.685 RESID 464 (L): CB 41.993 41.993 40.954 1.039 RESID 464 (L): H 7.805 7.805 8.119 -0.314 RESID 465 (S): N 113.466 113.466 114.871 -1.405 RESID 465 (S): HA 4.251 4.251 4.315 -0.064 RESID 465 (S): C 176.518 176.518 176.871 -0.353 RESID 465 (S): CA 62.493 62.493 61.468 1.025 RESID 465 (S): CB 63.303 63.303 62.951 0.352 RESID 465 (S): H 7.802 7.802 7.651 0.151 RESID 466 (L): N 119.694 119.694 122.803 -3.109 RESID 466 (L): HA 4.001 4.001 3.856 0.145 RESID 466 (L): C 178.781 178.781 178.242 0.539 RESID 466 (L): CA 58.052 58.052 57.886 0.166 RESID 466 (L): CB 41.918 41.918 41.360 0.558 RESID 466 (L): H 8.595 8.595 8.543 0.052 RESID 467 (H): N 117.017 117.017 117.483 -0.466 RESID 467 (H): HA 4.422 4.422 4.124 0.298 RESID 467 (H): C 177.523 177.523 177.917 -0.394 RESID 467 (H): CA 59.525 59.525 59.948 -0.423 RESID 467 (H): CB 28.590 28.590 29.519 -0.929 RESID 467 (H): H 7.743 7.743 8.525 -0.782 RESID 468 (Q): N 118.167 118.167 118.524 -0.357 RESID 468 (Q): HA 3.981 3.981 3.958 0.023 RESID 468 (Q): C 179.384 179.384 178.733 0.651 RESID 468 (Q): CA 59.157 59.157 59.444 -0.287 RESID 468 (Q): CB 28.533 28.533 28.802 -0.269 RESID 468 (Q): H 8.420 8.420 8.488 -0.068 RESID 469 (V): N 120.824 120.824 120.114 0.710 RESID 469 (V): HA 3.463 3.463 3.481 -0.018 RESID 469 (V): C 177.180 177.180 177.873 -0.693 RESID 469 (V): CA 66.848 66.848 66.877 -0.029 RESID 469 (V): CB 31.971 31.971 31.259 0.712 RESID 469 (V): H 8.845 8.845 8.426 0.419 RESID 470 (N): N 117.970 117.970 117.444 0.526 RESID 470 (N): HA 4.413 4.413 4.273 0.140 RESID 470 (N): C 178.126 178.126 178.149 -0.023 RESID 470 (N): CA 56.565 56.565 56.341 0.224 RESID 470 (N): CB 38.097 38.097 38.467 -0.370 RESID 470 (N): H 8.542 8.542 8.464 0.078 RESID 471 (Q): N 118.154 118.154 118.550 -0.396 RESID 471 (Q): HA 3.966 3.966 3.997 -0.031 RESID 471 (Q): C 178.467 178.467 178.458 0.009 RESID 471 (Q): CA 58.794 58.794 58.765 0.029 RESID 471 (Q): CB 28.663 28.663 28.402 0.261 RESID 471 (Q): H 8.019 8.019 8.584 -0.565 RESID 472 (A): N 121.731 121.731 121.915 -0.184 RESID 472 (A): HA 4.361 4.361 4.011 0.350 RESID 472 (A): C 180.088 180.088 179.728 0.360 RESID 472 (A): CA 54.335 54.335 54.912 -0.577 RESID 472 (A): CB 18.402 18.402 18.286 0.116 RESID 472 (A): H 7.899 7.899 8.379 -0.480 RESID 473 (M): N 116.582 116.582 118.750 -2.168 RESID 473 (M): HA 4.202 4.202 4.015 0.187 RESID 473 (M): C 177.580 177.580 179.400 -1.820 RESID 473 (M): CA 58.135 58.135 59.365 -1.230 RESID 473 (M): CB 33.074 33.074 32.757 0.317 RESID 473 (M): H 8.282 8.282 8.275 0.007 RESID 474 (M): N 116.477 116.477 115.880 0.597 RESID 474 (M): HA 4.367 4.367 4.107 0.260 RESID 474 (M): C 177.172 177.172 177.839 -0.667 RESID 474 (M): CA 56.718 56.718 58.314 -1.596 RESID 474 (M): CB 32.286 32.286 31.853 0.433 RESID 474 (M): H 7.767 7.767 8.040 -0.273 RESID 475 (S): N 113.601 113.601 114.866 -1.265 RESID 475 (S): HA 4.364 4.364 4.366 -0.002 RESID 475 (S): C 174.095 174.095 174.949 -0.854 RESID 475 (S): CA 59.427 59.427 60.170 -0.743 RESID 475 (S): CB 63.546 63.546 63.989 -0.443 RESID 475 (S): H 7.724 7.724 8.016 -0.292 RESID 476 (N): N 119.377 119.377 119.901 -0.524 RESID 476 (N): HA 4.771 4.771 4.910 -0.139 RESID 476 (N): C 175.523 175.523 174.413 1.110 RESID 476 (N): CA 52.976 52.976 52.717 0.259 RESID 476 (N): CB 38.831 38.831 38.643 0.188 RESID 476 (N): H 7.751 7.751 8.109 -0.358 RESID 477 (L): N 122.218 122.218 122.669 -0.451 RESID 477 (L): HA 4.229 4.229 4.570 -0.341 RESID 477 (L): C 178.368 178.368 177.847 0.521 RESID 477 (L): CA 56.784 56.784 55.881 0.903 RESID 477 (L): CB 41.917 41.917 42.545 -0.628 RESID 477 (L): H 8.473 8.473 8.448 0.025 RESID 478 (T): N 110.640 110.640 114.523 -3.883 RESID 478 (T): HA 4.305 4.305 4.156 0.149 RESID 478 (T): C 174.848 174.848 175.384 -0.536 RESID 478 (T): CA 62.686 62.686 64.333 -1.647 RESID 478 (T): CB 69.360 69.360 68.318 1.042 RESID 478 (T): H 8.094 8.094 8.086 0.008 RESID 479 (R): N 121.396 121.396 120.045 1.351 RESID 479 (R): HA 4.350 4.350 4.511 -0.161 RESID 479 (R): C 175.894 175.894 176.953 -1.059 RESID 479 (R): CA 56.119 56.119 57.573 -1.454 RESID 479 (R): CB 30.491 30.491 30.475 0.016 RESID 479 (R): H 7.856 7.856 8.173 -0.317 RESID 480 (Q): N 120.474 120.474 117.609 2.865 RESID 480 (Q): HA 4.344 4.344 4.446 -0.102 RESID 480 (Q): C 176.391 176.391 176.795 -0.404 RESID 480 (Q): CA 56.185 56.185 55.687 0.499 RESID 480 (Q): CB 29.389 29.389 30.264 -0.875 RESID 480 (Q): H 8.300 8.300 8.192 0.108 RESID 481 (G): N 109.316 109.316 112.111 -2.795 RESID 481 (G): C 173.483 173.483 174.490 -1.007 RESID 481 (G): CA 45.150 45.150 46.319 -1.169 RESID 481 (G): H 8.432 8.432 7.895 0.537 RESID 482 (S): N 116.049 116.049 115.696 0.353 RESID 482 (S): HA 4.809 4.809 4.740 0.069 RESID 482 (S): CA 56.710 56.710 55.551 1.159 RESID 482 (S): CB 63.840 63.840 64.195 -0.356 RESID 482 (S): H 8.136 8.136 8.077 0.059 RESID 483 (P): HA 4.457 4.457 4.623 -0.166 RESID 483 (P): C 176.685 176.685 176.112 0.573 RESID 483 (P): CA 64.404 64.404 63.539 0.865 RESID 483 (P): CB 31.819 31.819 31.896 -0.077 RESID 484 (D): N 116.015 116.015 118.020 -2.005 RESID 484 (D): HA 4.684 4.684 4.565 0.119 RESID 484 (D): C 176.477 176.477 175.611 0.866 RESID 484 (D): CA 54.486 54.486 53.488 0.998 RESID 484 (D): CB 40.090 40.090 39.018 1.072 RESID 484 (D): H 8.215 8.215 8.351 -0.136 RESID 485 (C): N 114.917 114.917 117.590 -2.673 RESID 485 (C): HA 4.764 4.764 3.934 0.830 RESID 485 (C): C 172.623 172.623 173.191 -0.568 RESID 485 (C): CA 58.736 58.736 58.786 -0.050 RESID 485 (C): CB 28.711 28.711 27.524 1.187 RESID 485 (C): H 7.875 7.875 7.420 0.455 RESID 486 (V): N 122.703 122.703 120.875 1.828 RESID 486 (V): HA 4.885 4.885 4.598 0.287 RESID 486 (V): C 174.671 174.671 174.590 0.081 RESID 486 (V): CA 62.191 62.191 62.140 0.051 RESID 486 (V): CB 31.878 31.878 34.171 -2.293 RESID 486 (V): H 7.775 7.775 7.428 0.347 RESID 487 (I): N 127.073 127.073 124.761 2.312 RESID 487 (I): HA 5.020 5.020 5.024 -0.004 RESID 487 (I): CA 56.763 56.763 57.081 -0.318 RESID 487 (I): CB 40.430 40.430 38.944 1.486 RESID 487 (I): H 9.441 9.441 9.055 0.386 RESID 488 (P): HA 4.798 4.798 5.083 -0.285 RESID 488 (P): C 174.156 174.156 176.434 -2.278 RESID 488 (P): CA 62.663 62.663 62.000 0.663 RESID 488 (P): CB 32.733 32.733 30.551 2.182 RESID 489 (F): N 128.443 128.443 126.015 2.428 RESID 489 (F): HA 5.295 5.295 4.671 0.624 RESID 489 (F): C 173.121 173.121 174.251 -1.130 RESID 489 (F): CA 55.966 55.966 58.503 -2.537 RESID 489 (F): CB 44.840 44.840 42.273 2.567 RESID 489 (F): H 9.412 9.412 8.657 0.755 RESID 490 (L): N 131.955 131.955 123.756 8.199 RESID 490 (L): HA 5.329 5.329 5.047 0.282 RESID 490 (L): C 172.959 172.959 173.961 -1.002 RESID 490 (L): CA 50.978 50.978 51.481 -0.503 RESID 490 (L): CB 43.677 43.677 44.844 -1.167 RESID 490 (L): H 8.632 8.632 7.589 1.043 RESID 491 (P): HA 5.309 5.309 4.719 0.590 RESID 491 (P): C 177.377 177.377 177.872 -0.495 RESID 491 (P): CA 61.775 61.775 62.134 -0.359 RESID 491 (P): CB 32.699 32.699 33.024 -0.325 RESID 492 (L): N 118.486 118.486 122.526 -4.040 RESID 492 (L): HA 2.917 2.917 4.118 -1.201 RESID 492 (L): C 178.113 178.113 177.398 0.715 RESID 492 (L): CA 57.082 57.082 57.272 -0.190 RESID 492 (L): CB 42.076 42.076 41.062 1.014 RESID 492 (L): H 7.964 7.964 8.490 -0.526 RESID 493 (E): N 115.754 115.754 118.294 -2.540 RESID 493 (E): HA 3.953 3.953 4.339 -0.386 RESID 493 (E): C 177.226 177.226 176.185 1.041 RESID 493 (E): CA 59.863 59.863 57.293 2.570 RESID 493 (E): CB 29.576 29.576 29.959 -0.383 RESID 493 (E): H 10.158 10.158 8.481 1.677 RESID 494 (S): N 114.896 114.896 113.259 1.637 RESID 494 (S): HA 4.887 4.887 4.931 -0.044 RESID 494 (S): C 172.574 172.574 172.722 -0.148 RESID 494 (S): CA 56.566 56.566 57.334 -0.768 RESID 494 (S): CB 65.456 65.456 67.206 -1.750 RESID 494 (S): H 8.004 8.004 7.988 0.016 RESID 495 (S): N 116.610 116.610 115.246 1.364 RESID 495 (S): HA 4.900 4.900 4.931 -0.031 RESID 495 (S): CA 55.233 55.233 54.942 0.291 RESID 495 (S): CB 64.160 64.160 64.664 -0.504 RESID 495 (S): H 8.408 8.408 8.015 0.393 RESID 496 (P): HA 4.085 4.085 4.472 -0.387 RESID 496 (P): C 177.827 177.827 178.115 -0.288 RESID 496 (P): CA 65.064 65.064 65.020 0.044 RESID 496 (P): CB 31.532 31.532 31.898 -0.366 RESID 497 (A): N 118.439 118.439 121.528 -3.089 RESID 497 (A): HA 4.222 4.222 4.102 0.120 RESID 497 (A): C 178.406 178.406 178.483 -0.077 RESID 497 (A): CA 53.478 53.478 54.453 -0.975 RESID 497 (A): CB 18.556 18.556 18.245 0.310 RESID 497 (A): H 7.847 7.847 8.086 -0.239 RESID 498 (Q): N 115.038 115.038 115.255 -0.217 RESID 498 (Q): HA 4.253 4.253 4.163 0.090 RESID 498 (Q): C 176.017 176.017 176.189 -0.172 RESID 498 (Q): CA 56.201 56.201 56.784 -0.583 RESID 498 (Q): CB 29.422 29.422 28.650 0.772 RESID 498 (Q): H 7.731 7.731 8.035 -0.304 RESID 499 (L): N 118.979 118.979 118.980 -0.001 RESID 499 (L): HA 4.456 4.456 4.493 -0.037 RESID 499 (L): C 176.893 176.893 176.930 -0.037 RESID 499 (L): CA 53.915 53.915 53.767 0.147 RESID 499 (L): CB 41.798 41.798 42.920 -1.122 RESID 499 (L): H 7.309 7.309 7.650 -0.341 RESID 500 (S): N 117.969 117.969 114.791 3.178 RESID 500 (S): HA 4.476 4.476 4.440 0.036 RESID 500 (S): C 176.276 176.276 175.735 0.541 RESID 500 (S): CA 58.151 58.151 58.479 -0.328 RESID 500 (S): CB 64.215 64.215 63.938 0.276 RESID 500 (S): H 8.594 8.594 8.485 0.109 RESID 501 (S): N 119.474 119.474 116.098 3.376 RESID 501 (S): HA 4.262 4.262 4.245 0.017 RESID 501 (S): C 176.280 176.280 174.767 1.513 RESID 501 (S): CA 61.372 61.372 60.115 1.257 RESID 501 (S): CB 62.704 62.704 63.271 -0.567 RESID 501 (S): H 9.124 9.124 8.896 0.228 RESID 502 (D): N 120.361 120.361 119.873 0.488 RESID 502 (D): HA 4.545 4.545 4.571 -0.026 RESID 502 (D): C 177.585 177.585 177.782 -0.197 RESID 502 (D): CA 56.055 56.055 56.503 -0.448 RESID 502 (D): CB 40.505 40.505 40.716 -0.211 RESID 502 (D): H 8.519 8.519 8.165 0.354 RESID 503 (T): N 116.891 116.891 118.004 -1.113 RESID 503 (T): HA 3.865 3.865 3.847 0.018 RESID 503 (T): C 175.374 175.374 175.966 -0.592 RESID 503 (T): CA 66.725 66.725 66.833 -0.108 RESID 503 (T): CB 68.424 68.424 68.568 -0.144 RESID 503 (T): H 7.943 7.943 7.904 0.039 RESID 504 (A): N 122.073 122.073 122.145 -0.072 RESID 504 (A): HA 3.913 3.913 4.011 -0.098 RESID 504 (A): C 180.589 180.589 179.357 1.232 RESID 504 (A): CA 55.519 55.519 54.907 0.612 RESID 504 (A): CB 17.798 17.798 17.974 -0.175 RESID 504 (A): H 8.339 8.339 8.347 -0.008 RESID 505 (S): N 112.529 112.529 112.842 -0.313 RESID 505 (S): HA 4.264 4.264 4.411 -0.147 RESID 505 (S): C 177.262 177.262 177.035 0.227 RESID 505 (S): CA 61.102 61.102 59.962 1.140 RESID 505 (S): CB 62.834 62.834 63.109 -0.275 RESID 505 (S): H 8.028 8.028 7.852 0.176 RESID 506 (L): N 122.315 122.315 123.414 -1.099 RESID 506 (L): HA 4.179 4.179 4.009 0.170 RESID 506 (L): C 178.247 178.247 177.973 0.274 RESID 506 (L): CA 57.170 57.170 57.982 -0.812 RESID 506 (L): CB 42.410 42.410 42.214 0.196 RESID 506 (L): H 7.914 7.914 8.017 -0.103 RESID 507 (L): N 113.786 113.786 112.126 1.660 RESID 507 (L): HA 4.388 4.388 4.689 -0.301 RESID 507 (L): C 176.983 176.983 176.644 0.339 RESID 507 (L): CA 53.773 53.773 53.172 0.601 RESID 507 (L): CB 41.377 41.377 41.179 0.198 RESID 507 (L): H 7.535 7.535 7.941 -0.406 RESID 508 (S): N 114.943 114.943 117.250 -2.307 RESID 508 (S): HA 4.172 4.172 4.194 -0.022 RESID 508 (S): C 175.612 175.612 175.861 -0.249 RESID 508 (S): CA 60.682 60.682 59.897 0.785 RESID 508 (S): CB 63.232 63.232 62.890 0.342 RESID 508 (S): H 7.294 7.294 7.943 -0.649 RESID 509 (G): N 112.678 112.678 115.536 -2.858 RESID 509 (G): C 173.877 173.877 174.240 -0.363 RESID 509 (G): CA 45.151 45.151 44.900 0.251 RESID 509 (G): H 8.852 8.852 8.378 0.474 RESID 510 (L): N 119.823 119.823 121.374 -1.551 RESID 510 (L): HA 4.765 4.765 3.990 0.775 RESID 510 (L): C 177.267 177.267 177.246 0.021 RESID 510 (L): CA 53.729 53.729 55.643 -1.914 RESID 510 (L): CB 42.739 42.739 42.189 0.550 RESID 510 (L): H 7.665 7.665 7.328 0.337 RESID 511 (V): N 125.049 125.049 120.504 4.545 RESID 511 (V): HA 3.855 3.855 4.233 -0.378 RESID 511 (V): C 174.073 174.073 174.306 -0.233 RESID 511 (V): CA 63.436 63.436 61.537 1.899 RESID 511 (V): CB 31.604 31.604 31.603 0.001 RESID 511 (V): H 8.984 8.984 7.862 1.122 RESID 512 (R): N 122.701 122.701 128.388 -5.687 RESID 512 (R): HA 4.843 4.843 4.736 0.107 RESID 512 (R): C 176.203 176.203 174.927 1.276 RESID 512 (R): CA 54.550 54.550 55.519 -0.969 RESID 512 (R): CB 32.540 32.540 31.573 0.967 RESID 512 (R): H 8.019 8.019 8.293 -0.274 RESID 513 (L): N 123.391 123.391 126.102 -2.711 RESID 513 (L): HA 4.516 4.516 4.638 -0.122 RESID 513 (L): C 173.815 173.815 174.846 -1.031 RESID 513 (L): CA 53.633 53.633 52.815 0.818 RESID 513 (L): CB 44.462 44.462 44.525 -0.063 RESID 513 (L): H 8.517 8.517 7.814 0.703 RESID 514 (D): N 122.790 122.790 117.489 5.301 RESID 514 (D): HA 4.848 4.848 4.462 0.386 RESID 514 (D): C 176.629 176.629 175.257 1.372 RESID 514 (D): CA 52.123 52.123 53.273 -1.150 RESID 514 (D): CB 41.785 41.785 44.340 -2.555 RESID 514 (D): H 8.688 8.688 7.971 0.717 RESID 515 (E): N 128.436 128.436 121.886 6.550 RESID 515 (E): HA 2.750 2.750 3.706 -0.956 RESID 515 (E): C 176.209 176.209 175.568 0.641 RESID 515 (E): CA 56.896 56.896 55.719 1.177 RESID 515 (E): CB 30.960 30.960 29.859 1.101 RESID 515 (E): H 8.598 8.598 7.862 0.736 RESID 516 (H): N 110.701 110.701 112.238 -1.537 RESID 516 (H): HA 4.081 4.081 4.878 -0.797 RESID 516 (H): C 175.565 175.565 174.292 1.273 RESID 516 (H): CA 56.858 56.858 53.963 2.895 RESID 516 (H): CB 27.897 27.897 29.012 -1.115 RESID 516 (H): H 8.553 8.553 7.610 0.943 RESID 517 (S): N 112.045 112.045 115.980 -3.935 RESID 517 (S): HA 4.308 4.308 4.721 -0.413 RESID 517 (S): C 177.157 177.157 174.896 2.261 RESID 517 (S): CA 58.186 58.186 56.527 1.659 RESID 517 (S): CB 63.986 63.986 64.902 -0.916 RESID 517 (S): H 7.512 7.512 7.570 -0.058 RESID 518 (Q): N 127.884 127.884 127.024 0.860 RESID 518 (Q): HA 4.297 4.297 4.372 -0.075 RESID 518 (Q): C 177.235 177.235 175.803 1.432 RESID 518 (Q): CA 58.422 58.422 57.797 0.625 RESID 518 (Q): CB 28.735 28.735 28.455 0.280 RESID 518 (Q): H 9.310 9.310 9.031 0.279 RESID 519 (I): N 111.667 111.667 118.234 -6.567 RESID 519 (I): HA 4.798 4.798 4.194 0.604 RESID 519 (I): C 175.253 175.253 176.807 -1.554 RESID 519 (I): CA 60.200 60.200 61.356 -1.156 RESID 519 (I): CB 38.015 38.015 39.148 -1.133 RESID 519 (I): H 7.921 7.921 7.377 0.544 RESID 520 (F): N 121.682 121.682 122.289 -0.607 RESID 520 (F): HA 4.072 4.072 3.976 0.096 RESID 520 (F): C 175.723 175.723 175.997 -0.274 RESID 520 (F): CA 61.984 61.984 61.021 0.963 RESID 520 (F): CB 39.425 39.425 38.080 1.345 RESID 520 (F): H 7.367 7.367 8.319 -0.952 RESID 521 (A): N 118.619 118.619 122.328 -3.709 RESID 521 (A): HA 3.617 3.617 3.367 0.250 RESID 521 (A): C 180.586 180.586 179.301 1.285 RESID 521 (A): CA 55.880 55.880 55.004 0.876 RESID 521 (A): CB 17.752 17.752 18.108 -0.356 RESID 521 (A): H 8.944 8.944 8.488 0.456 RESID 522 (R): N 119.417 119.417 117.461 1.956 RESID 522 (R): HA 4.070 4.070 4.133 -0.063 RESID 522 (R): C 178.525 178.525 178.231 0.294 RESID 522 (R): CA 58.514 58.514 58.278 0.236 RESID 522 (R): CB 29.929 29.929 29.810 0.119 RESID 522 (R): H 7.688 7.688 8.365 -0.677 RESID 523 (K): N 120.201 120.201 118.913 1.288 RESID 523 (K): HA 3.998 3.998 4.184 -0.186 RESID 523 (K): C 180.766 180.766 178.599 2.167 RESID 523 (K): CA 59.113 59.113 58.276 0.837 RESID 523 (K): CB 31.681 31.681 32.404 -0.723 RESID 523 (K): H 8.144 8.144 7.587 0.557 RESID 524 (V): N 122.946 122.946 120.381 2.565 RESID 524 (V): HA 3.206 3.206 3.993 -0.787 RESID 524 (V): C 177.447 177.447 177.474 -0.027 RESID 524 (V): CA 67.707 67.707 64.978 2.729 RESID 524 (V): CB 31.564 31.564 31.339 0.225 RESID 524 (V): H 8.499 8.499 8.247 0.252 RESID 525 (A): N 121.366 121.366 120.764 0.602 RESID 525 (A): HA 4.059 4.059 4.122 -0.063 RESID 525 (A): C 179.495 179.495 179.065 0.430 RESID 525 (A): CA 54.805 54.805 54.648 0.157 RESID 525 (A): CB 17.868 17.868 18.315 -0.447 RESID 525 (A): H 7.531 7.531 8.264 -0.733 RESID 526 (N): N 112.552 112.552 115.398 -2.846 RESID 526 (N): HA 4.485 4.485 4.647 -0.162 RESID 526 (N): C 176.029 176.029 177.472 -1.443 RESID 526 (N): CA 54.791 54.791 55.671 -0.880 RESID 526 (N): CB 39.349 39.349 38.375 0.974 RESID 526 (N): H 7.811 7.811 7.664 0.147 RESID 527 (T): N 116.217 116.217 115.833 0.384 RESID 527 (T): HA 3.811 3.811 4.269 -0.458 RESID 527 (T): C 174.620 174.620 176.464 -1.844 RESID 527 (T): CA 65.862 65.862 65.707 0.155 RESID 527 (T): CB 69.388 69.388 69.394 -0.007 RESID 527 (T): H 7.710 7.710 7.724 -0.014 RESID 528 (F): N 119.741 119.741 122.448 -2.707 RESID 528 (F): HA 4.222 4.222 4.456 -0.234 RESID 528 (F): C 174.476 174.476 175.104 -0.628 RESID 528 (F): CA 56.401 56.401 57.465 -1.064 RESID 528 (F): CB 37.728 37.728 36.599 1.129 RESID 528 (F): H 7.733 7.733 8.490 -0.757 RESID 529 (K): N 119.379 119.379 121.591 -2.212 RESID 529 (K): HA 4.604 4.604 4.499 0.105 RESID 529 (K): C 176.161 176.161 175.942 0.219 RESID 529 (K): CA 54.778 54.778 55.559 -0.781 RESID 529 (K): CB 32.836 32.836 32.296 0.540 RESID 529 (K): H 7.092 7.092 7.683 -0.591 RESID 530 (P): HA 4.332 4.332 4.308 0.024 RESID 530 (P): C 178.716 178.716 177.559 1.157 RESID 530 (P): CA 66.015 66.015 65.495 0.520 RESID 530 (P): CB 32.163 32.163 31.576 0.587 RESID 531 (H): N 114.389 114.389 115.860 -1.471 RESID 531 (H): HA 4.511 4.511 4.484 0.027 RESID 531 (H): C 177.418 177.418 175.314 2.104 RESID 531 (H): CA 58.915 58.915 58.247 0.668 RESID 531 (H): CB 28.954 28.954 28.776 0.178 RESID 531 (H): H 8.886 8.886 8.657 0.229 RESID 532 (R): N 120.008 120.008 117.442 2.566 RESID 532 (R): HA 4.275 4.275 4.167 0.108 RESID 532 (R): C 178.359 178.359 177.618 0.741 RESID 532 (R): CA 57.885 57.885 56.209 1.676 RESID 532 (R): CB 30.175 30.175 30.651 -0.476 RESID 532 (R): H 7.484 7.484 7.060 0.424 RESID 533 (L): N 119.739 119.739 120.952 -1.213 RESID 533 (L): HA 4.155 4.155 4.095 0.060 RESID 533 (L): C 179.339 179.339 179.280 0.059 RESID 533 (L): CA 57.764 57.764 57.581 0.183 RESID 533 (L): CB 40.910 40.910 40.943 -0.033 RESID 533 (L): H 7.914 7.914 8.065 -0.151 RESID 534 (Q): N 118.297 118.297 120.250 -1.953 RESID 534 (Q): HA 4.063 4.063 4.021 0.042 RESID 534 (Q): C 178.342 178.342 177.828 0.514 RESID 534 (Q): CA 58.353 58.353 59.087 -0.734 RESID 534 (Q): CB 28.372 28.372 28.072 0.300 RESID 534 (Q): H 8.500 8.500 8.509 -0.009 RESID 535 (A): N 122.656 122.656 120.300 2.356 RESID 535 (A): HA 4.228 4.228 4.211 0.017 RESID 535 (A): C 180.402 180.402 178.723 1.679 RESID 535 (A): CA 54.676 54.676 53.416 1.260 RESID 535 (A): CB 18.251 18.251 18.187 0.064 RESID 535 (A): H 7.927 7.927 8.343 -0.416 RESID 536 (R): N 118.026 118.026 117.740 0.286 RESID 536 (R): HA 4.222 4.222 4.180 0.042 RESID 536 (R): C 178.212 178.212 177.975 0.237 RESID 536 (R): CA 57.615 57.615 58.583 -0.968 RESID 536 (R): CB 28.892 28.892 30.688 -1.796 RESID 536 (R): H 7.999 7.999 8.066 -0.067 RESID 537 (K): N 121.601 121.601 117.512 4.089 RESID 537 (K): HA 3.203 3.203 4.496 -1.293 RESID 537 (K): C 177.673 177.673 177.590 0.083 RESID 537 (K): CA 58.975 58.975 57.821 1.154 RESID 537 (K): CB 32.123 32.123 32.563 -0.440 RESID 537 (K): H 8.030 8.030 7.628 0.402 RESID 538 (A): N 121.203 121.203 123.113 -1.910 RESID 538 (A): HA 4.118 4.118 4.067 0.051 RESID 538 (A): C 180.306 180.306 179.592 0.714 RESID 538 (A): CA 54.621 54.621 55.211 -0.590 RESID 538 (A): CB 18.087 18.087 18.001 0.086 RESID 538 (A): H 8.129 8.129 8.050 0.079 RESID 539 (M): N 117.981 117.981 116.612 1.369 RESID 539 (M): HA 4.247 4.247 4.157 0.090 RESID 539 (M): C 177.675 177.675 178.107 -0.432 RESID 539 (M): CA 57.837 57.837 59.037 -1.200 RESID 539 (M): CB 32.607 32.607 32.362 0.245 RESID 539 (M): H 7.821 7.821 7.835 -0.014 RESID 540 (W): N 122.038 122.038 118.344 3.694 RESID 540 (W): HA 4.392 4.392 4.418 -0.026 RESID 540 (W): C 177.624 177.624 179.119 -1.495 RESID 540 (W): CA 60.142 60.142 60.092 0.050 RESID 540 (W): CB 28.595 28.595 29.206 -0.611 RESID 540 (W): H 7.884 7.884 7.874 0.010 RESID 541 (R): N 119.798 119.798 120.154 -0.356 RESID 541 (R): HA 3.493 3.493 4.053 -0.560 RESID 541 (R): C 177.930 177.930 177.925 0.005 RESID 541 (R): CA 58.114 58.114 59.585 -1.471 RESID 541 (R): CB 30.185 30.185 29.896 0.289 RESID 541 (R): H 8.418 8.418 8.695 -0.277 RESID 542 (K): N 119.514 119.514 119.132 0.382 RESID 542 (K): HA 4.062 4.062 4.008 0.054 RESID 542 (K): C 178.340 178.340 178.257 0.083 RESID 542 (K): CA 58.531 58.531 59.063 -0.532 RESID 542 (K): CB 32.362 32.362 31.811 0.551 RESID 542 (K): H 7.761 7.761 7.801 -0.040 RESID 543 (E): N 119.434 119.434 118.420 1.014 RESID 543 (E): HA 4.037 4.037 4.133 -0.096 RESID 543 (E): C 178.129 178.129 178.386 -0.257 RESID 543 (E): CA 58.090 58.090 58.624 -0.534 RESID 543 (E): CB 29.169 29.169 29.494 -0.325 RESID 543 (E): H 7.951 7.951 7.724 0.227 RESID 544 (Q): N 118.371 118.371 117.463 0.908 RESID 544 (Q): HA 3.836 3.836 4.255 -0.419 RESID 544 (Q): C 177.303 177.303 176.473 0.830 RESID 544 (Q): CA 57.026 57.026 56.863 0.163 RESID 544 (Q): CB 28.677 28.677 29.207 -0.530 RESID 544 (Q): H 8.034 8.034 7.914 0.120 N HA C CA CB H RESID 388 (S): 0.651 -0.035 0.938 0.610 1.539 0.162 RESID 389 (S): 1.149 0.282 0.897 0.283 0.554 0.315 RESID 390 (S): 1.831 -0.098 -0.237 0.766 0.630 0.232 RESID 391 (E): -3.455 -0.083 1.355 0.937 -0.128 -0.252 RESID 392 (Q): 2.834 0.260 2.265 1.296 -1.896 0.540 RESID 393 (K): 1.035 0.476 -1.526 -0.767 1.466 0.131 RESID 394 (F): -2.077 0.276 -0.602 0.571 0.932 0.087 RESID 395 (Y): 7.760 -0.047 -0.868 1.036 -0.773 0.226 RESID 396 (N): 1.931 -0.086 1.458 1.444 -2.186 -0.117 RESID 397 (F): -6.772 0.826 -1.279 -1.138 0.889 -0.638 RESID 398 (V): -6.526 0.489 -1.164 -3.130 1.598 -0.413 RESID 399 (I): -3.791 0.159 -1.035 -0.635 1.170 0.831 RESID 400 (L): 1.670 0.933 0.538 -0.159 0.042 0.843 RESID 401 (H): -2.748 1.518 1.161 -0.788 2.878 0.498 RESID 402 (A): 2.795 0.209 4.783 -0.121 -1.038 0.845 RESID 403 (R): 12.801 -0.214 2.083 3.088 -0.831 1.548 RESID 404 (A): -0.077 -0.306 1.117 1.762 0.494 0.824 RESID 405 (D): -5.572 0.248 1.024 -0.551 1.746 -0.431 RESID 406 (E): 1.224 -0.678 -0.907 0.250 -0.141 -0.644 RESID 407 (H): -3.885 0.022 0.098 0.582 -0.574 0.210 RESID 408 (I): 0.891 0.169 -1.149 0.917 1.336 -0.412 RESID 409 (A): -1.342 -0.252 -0.843 0.804 0.021 0.042 RESID 410 (L): -2.892 -0.094 -0.384 -0.146 0.192 -0.353 RESID 411 (R): 1.966 -0.181 1.462 0.732 -1.318 -0.501 RESID 412 (V): -0.937 -0.489 -0.937 1.761 0.045 0.526 RESID 413 (R): 1.411 -0.390 -1.907 0.926 0.075 -0.061 RESID 414 (E): -2.631 -0.235 -0.151 0.934 0.393 0.113 RESID 415 (K): 2.626 0.082 -0.816 0.474 0.930 0.536 RESID 416 (L): 0.032 -0.380 1.324 0.605 -0.944 0.100 RESID 417 (E): -0.855 -0.140 3.830 0.750 -0.522 -0.242 RESID 418 (A): 4.119 -0.076 2.293 1.063 -1.404 0.725 RESID 419 (L): 2.649 -0.342 -1.183 -0.662 -1.796 -0.307 RESID 420 (G): -0.618 ----- 0.100 -0.614 ----- -0.288 RESID 421 (V): -0.665 0.552 ----- -2.315 -1.953 -0.117 RESID 422 (P): ----- -0.222 -0.906 -0.045 0.338 ----- RESID 423 (D): -6.693 -0.114 -2.476 -0.841 -1.765 0.184 RESID 424 (G): -3.514 ----- 0.980 -2.079 ----- 0.145 RESID 425 (A): -3.531 0.257 1.722 -1.221 2.991 0.200 RESID 426 (T): -1.282 0.455 -0.263 -0.531 -0.772 0.434 RESID 427 (F): -7.202 -0.395 -2.755 3.867 3.459 0.564 RESID 428 (C): 2.822 -0.971 -0.425 0.650 -3.206 -0.717 RESID 429 (E): 6.881 -0.257 -0.272 0.715 -0.773 0.167 RESID 430 (D): -5.390 -0.280 0.286 0.819 -1.126 -0.377 RESID 431 (F): -0.599 -0.097 -0.899 1.325 -0.860 -0.854 RESID 432 (Q): 0.777 0.220 -0.672 -0.615 1.091 0.054 RESID 433 (V): 3.662 0.083 -1.290 0.748 0.181 0.347 RESID 434 (H): 4.394 0.519 -0.978 -2.473 -0.572 0.322 RESID 435 (G): 2.736 ----- 0.174 -0.134 ----- 0.993 RESID 436 (R): -1.114 -0.225 0.440 1.312 0.695 -0.072 RESID 437 (G): 3.570 ----- -0.904 0.629 ----- 0.628 RESID 438 (E): 0.255 0.043 0.075 -1.051 0.598 -0.349 RESID 439 (L): 6.086 -0.302 0.734 1.513 -1.014 1.039 RESID 440 (S): 0.254 0.018 0.438 -0.185 1.002 0.569 RESID 441 (C): ----- -0.970 ----- -1.966 ----- ----- RESID 442 (L): ----- -1.211 0.202 -0.067 -0.818 ----- RESID 443 (Q): -0.156 -0.432 0.082 0.917 0.866 0.568 RESID 444 (D): -1.330 -0.009 0.430 0.090 0.147 -0.886 RESID 445 (A): -0.739 -0.616 -0.544 0.570 -1.684 -0.758 RESID 446 (I): 2.308 -0.521 2.309 0.958 -0.377 0.621 RESID 447 (D): -0.843 -0.300 0.494 0.371 -1.971 0.643 RESID 448 (H): -4.340 0.070 -4.487 -1.711 -3.270 -1.048 RESID 449 (S): -3.390 0.572 -0.363 -1.565 2.492 -0.856 RESID 450 (A): -3.609 0.111 0.174 -0.263 -0.081 -0.897 RESID 451 (F): -1.676 0.281 -0.730 2.140 2.838 -0.259 RESID 452 (I): -0.554 0.380 -1.225 -1.543 1.786 0.073 RESID 453 (I): -2.031 0.338 -0.153 -1.115 -0.606 1.057 RESID 454 (L): -3.109 -0.128 -2.242 0.139 1.603 -0.167 RESID 455 (L): -2.394 0.042 -2.412 0.801 0.291 -1.157 RESID 456 (L): 1.953 -0.270 -1.354 0.746 1.177 0.095 RESID 457 (T): 1.563 -0.112 0.439 -0.066 0.542 -0.987 RESID 458 (S): -4.784 0.171 -0.730 -0.148 -0.011 0.427 RESID 459 (N): -1.340 0.009 -0.543 -0.849 0.107 0.385 RESID 460 (F): 3.238 -0.041 0.213 1.253 0.510 -0.357 RESID 461 (D): ----- 0.006 0.128 -0.693 -3.378 ----- RESID 462 (C): 7.237 -0.544 -1.157 3.398 -1.746 -0.078 RESID 463 (R): -2.006 -0.005 0.456 0.761 0.853 -0.116 RESID 464 (L): 0.448 -0.005 0.889 -0.685 1.039 -0.314 RESID 465 (S): -1.405 -0.064 -0.353 1.025 0.352 0.151 RESID 466 (L): -3.109 0.145 0.539 0.166 0.558 0.052 RESID 467 (H): -0.466 0.298 -0.394 -0.423 -0.929 -0.782 RESID 468 (Q): -0.357 0.023 0.651 -0.287 -0.269 -0.068 RESID 469 (V): 0.710 -0.018 -0.693 -0.029 0.712 0.419 RESID 470 (N): 0.526 0.140 -0.023 0.224 -0.370 0.078 RESID 471 (Q): -0.396 -0.031 0.009 0.029 0.261 -0.565 RESID 472 (A): -0.184 0.350 0.360 -0.577 0.116 -0.480 RESID 473 (M): -2.168 0.187 -1.820 -1.230 0.317 0.007 RESID 474 (M): 0.597 0.260 -0.667 -1.596 0.433 -0.273 RESID 475 (S): -1.265 -0.002 -0.854 -0.743 -0.443 -0.292 RESID 476 (N): -0.524 -0.139 1.110 0.259 0.188 -0.358 RESID 477 (L): -0.451 -0.341 0.521 0.903 -0.628 0.025 RESID 478 (T): -3.883 0.149 -0.536 -1.647 1.042 0.008 RESID 479 (R): 1.351 -0.161 -1.059 -1.454 0.016 -0.317 RESID 480 (Q): 2.865 -0.102 -0.404 0.499 -0.875 0.108 RESID 481 (G): -2.795 ----- -1.007 -1.169 ----- 0.537 RESID 482 (S): 0.353 0.069 ----- 1.159 -0.356 0.059 RESID 483 (P): ----- -0.166 0.573 0.865 -0.077 ----- RESID 484 (D): -2.005 0.119 0.866 0.998 1.072 -0.136 RESID 485 (C): -2.673 0.830 -0.568 -0.050 1.187 0.455 RESID 486 (V): 1.828 0.287 0.081 0.051 -2.293 0.347 RESID 487 (I): 2.312 -0.004 ----- -0.318 1.486 0.386 RESID 488 (P): ----- -0.285 -2.278 0.663 2.182 ----- RESID 489 (F): 2.428 0.624 -1.130 -2.537 2.567 0.755 RESID 490 (L): 8.199 0.282 -1.002 -0.503 -1.167 1.043 RESID 491 (P): ----- 0.590 -0.495 -0.359 -0.325 ----- RESID 492 (L): -4.040 -1.201 0.715 -0.190 1.014 -0.526 RESID 493 (E): -2.540 -0.386 1.041 2.570 -0.383 1.677 RESID 494 (S): 1.637 -0.044 -0.148 -0.768 -1.750 0.016 RESID 495 (S): 1.364 -0.031 ----- 0.291 -0.504 0.393 RESID 496 (P): ----- -0.387 -0.288 0.044 -0.366 ----- RESID 497 (A): -3.089 0.120 -0.077 -0.975 0.310 -0.239 RESID 498 (Q): -0.217 0.090 -0.172 -0.583 0.772 -0.304 RESID 499 (L): -0.001 -0.037 -0.037 0.147 -1.122 -0.341 RESID 500 (S): 3.178 0.036 0.541 -0.328 0.276 0.109 RESID 501 (S): 3.376 0.017 1.513 1.257 -0.567 0.228 RESID 502 (D): 0.488 -0.026 -0.197 -0.448 -0.211 0.354 RESID 503 (T): -1.113 0.018 -0.592 -0.108 -0.144 0.039 RESID 504 (A): -0.072 -0.098 1.232 0.612 -0.175 -0.008 RESID 505 (S): -0.313 -0.147 0.227 1.140 -0.275 0.176 RESID 506 (L): -1.099 0.170 0.274 -0.812 0.196 -0.103 RESID 507 (L): 1.660 -0.301 0.339 0.601 0.198 -0.406 RESID 508 (S): -2.307 -0.022 -0.249 0.785 0.342 -0.649 RESID 509 (G): -2.858 ----- -0.363 0.251 ----- 0.474 RESID 510 (L): -1.551 0.775 0.021 -1.914 0.550 0.337 RESID 511 (V): 4.545 -0.378 -0.233 1.899 0.001 1.122 RESID 512 (R): -5.687 0.107 1.276 -0.969 0.967 -0.274 RESID 513 (L): -2.711 -0.122 -1.031 0.818 -0.063 0.703 RESID 514 (D): 5.301 0.386 1.372 -1.150 -2.555 0.717 RESID 515 (E): 6.550 -0.956 0.641 1.177 1.101 0.736 RESID 516 (H): -1.537 -0.797 1.273 2.895 -1.115 0.943 RESID 517 (S): -3.935 -0.413 2.261 1.659 -0.916 -0.058 RESID 518 (Q): 0.860 -0.075 1.432 0.625 0.280 0.279 RESID 519 (I): -6.567 0.604 -1.554 -1.156 -1.133 0.544 RESID 520 (F): -0.607 0.096 -0.274 0.963 1.345 -0.952 RESID 521 (A): -3.709 0.250 1.285 0.876 -0.356 0.456 RESID 522 (R): 1.956 -0.063 0.294 0.236 0.119 -0.677 RESID 523 (K): 1.288 -0.186 2.167 0.837 -0.723 0.557 RESID 524 (V): 2.565 -0.787 -0.027 2.729 0.225 0.252 RESID 525 (A): 0.602 -0.063 0.430 0.157 -0.447 -0.733 RESID 526 (N): -2.846 -0.162 -1.443 -0.880 0.974 0.147 RESID 527 (T): 0.384 -0.458 -1.844 0.155 -0.007 -0.014 RESID 528 (F): -2.707 -0.234 -0.628 -1.064 1.129 -0.757 RESID 529 (K): -2.212 0.105 0.219 -0.781 0.540 -0.591 RESID 530 (P): ----- 0.024 1.157 0.520 0.587 ----- RESID 531 (H): -1.471 0.027 2.104 0.668 0.178 0.229 RESID 532 (R): 2.566 0.108 0.741 1.676 -0.476 0.424 RESID 533 (L): -1.213 0.060 0.059 0.183 -0.033 -0.151 RESID 534 (Q): -1.953 0.042 0.514 -0.734 0.300 -0.009 RESID 535 (A): 2.356 0.017 1.679 1.260 0.064 -0.416 RESID 536 (R): 0.286 0.042 0.237 -0.968 -1.796 -0.067 RESID 537 (K): 4.089 -1.293 0.083 1.154 -0.440 0.402 RESID 538 (A): -1.910 0.051 0.714 -0.590 0.086 0.079 RESID 539 (M): 1.369 0.090 -0.432 -1.200 0.245 -0.014 RESID 540 (W): 3.694 -0.026 -1.495 0.050 -0.611 0.010 RESID 541 (R): -0.356 -0.560 0.005 -1.471 0.289 -0.277 RESID 542 (K): 0.382 0.054 0.083 -0.532 0.551 -0.040 RESID 543 (E): 1.014 -0.096 -0.257 -0.534 -0.325 0.227 RESID 544 (Q): 0.908 -0.419 0.830 0.163 -0.530 0.120 DATA CS_STAT_INFO N RMS: 3.155 ppm Count: 149 Average Difference: 0.092 +/- 3.165 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 164 Average Difference: 0.032 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 153 Average Difference: -0.007 +/- 1.203 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 158 Average Difference: -0.119 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 151 Average Difference: -0.014 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 149 Average Difference: -0.064 +/- 0.522 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 123.075 1.071 RESID 387 (E): HA 4.439 4.439 4.620 -0.181 RESID 387 (E): C 176.100 176.100 176.810 -0.710 RESID 387 (E): CA 56.420 56.420 56.235 0.185 RESID 387 (E): CB 30.366 30.366 29.955 0.411 RESID 387 (E): H 8.902 8.902 8.654 0.248 RESID 388 (S): N 117.607 117.607 119.097 -1.490 RESID 388 (S): HA 4.503 4.503 4.584 -0.081 RESID 388 (S): C 174.684 174.684 175.332 -0.648 RESID 388 (S): CA 58.374 58.374 59.307 -0.933 RESID 388 (S): CB 63.849 63.849 63.568 0.281 RESID 388 (S): H 8.613 8.613 8.969 -0.356 RESID 389 (S): N 117.752 117.752 117.210 0.542 RESID 389 (S): HA 4.511 4.511 4.611 -0.100 RESID 389 (S): C 174.805 174.805 173.686 1.119 RESID 389 (S): CA 58.504 58.504 57.620 0.884 RESID 389 (S): CB 63.758 63.758 63.643 0.115 RESID 389 (S): H 8.508 8.508 7.833 0.675 RESID 390 (S): N 117.479 117.479 117.130 0.349 RESID 390 (S): HA 4.469 4.469 4.314 0.155 RESID 390 (S): C 174.484 174.484 174.760 -0.276 RESID 390 (S): CA 58.619 58.619 59.214 -0.595 RESID 390 (S): CB 63.764 63.764 63.839 -0.075 RESID 390 (S): H 8.398 8.398 7.793 0.605 RESID 391 (E): N 122.274 122.274 126.017 -3.743 RESID 391 (E): HA 4.309 4.309 4.471 -0.162 RESID 391 (E): C 176.260 176.260 175.076 1.184 RESID 391 (E): CA 56.530 56.530 55.989 0.541 RESID 391 (E): CB 30.322 30.322 30.359 -0.037 RESID 391 (E): H 8.305 8.305 8.327 -0.022 RESID 392 (Q): N 121.310 121.310 118.680 2.630 RESID 392 (Q): HA 4.315 4.315 4.431 -0.116 RESID 392 (Q): C 175.092 175.092 174.809 0.283 RESID 392 (Q): CA 55.606 55.606 55.114 0.492 RESID 392 (Q): CB 29.730 29.730 31.095 -1.365 RESID 392 (Q): H 8.355 8.355 8.392 -0.037 RESID 393 (K): N 123.136 123.136 119.967 3.169 RESID 393 (K): HA 4.156 4.156 4.418 -0.262 RESID 393 (K): C 173.491 173.491 174.552 -1.061 RESID 393 (K): CA 55.798 55.798 54.757 1.041 RESID 393 (K): CB 33.717 33.717 34.322 -0.605 RESID 393 (K): H 8.124 8.124 8.540 -0.416 RESID 394 (F): N 121.590 121.590 123.586 -1.996 RESID 394 (F): HA 4.305 4.305 3.715 0.590 RESID 394 (F): C 174.274 174.274 173.507 0.767 RESID 394 (F): CA 56.506 56.506 56.359 0.146 RESID 394 (F): CB 41.095 41.095 38.017 3.078 RESID 394 (F): H 7.698 7.698 7.804 -0.106 RESID 395 (Y): N 125.520 125.520 125.817 -0.297 RESID 395 (Y): HA 4.599 4.599 4.247 0.352 RESID 395 (Y): C 175.771 175.771 175.066 0.705 RESID 395 (Y): CA 56.834 56.834 54.985 1.849 RESID 395 (Y): CB 39.240 39.240 40.726 -1.486 RESID 395 (Y): H 8.392 8.392 7.832 0.560 RESID 396 (N): N 119.959 119.959 118.078 1.881 RESID 396 (N): HA 4.844 4.844 4.903 -0.059 RESID 396 (N): C 175.695 175.695 173.771 1.924 RESID 396 (N): CA 55.267 55.267 53.761 1.506 RESID 396 (N): CB 38.726 38.726 40.312 -1.586 RESID 396 (N): H 8.698 8.698 8.619 0.079 RESID 397 (F): N 108.003 108.003 112.308 -4.305 RESID 397 (F): HA 5.835 5.835 5.003 0.832 RESID 397 (F): C 171.769 171.769 173.204 -1.435 RESID 397 (F): CA 55.640 55.640 56.383 -0.743 RESID 397 (F): CB 41.175 41.175 39.540 1.635 RESID 397 (F): H 6.945 6.945 7.104 -0.159 RESID 398 (V): N 116.859 116.859 123.576 -6.717 RESID 398 (V): HA 4.632 4.632 3.909 0.723 RESID 398 (V): C 173.392 173.392 175.527 -2.135 RESID 398 (V): CA 58.524 58.524 62.436 -3.912 RESID 398 (V): CB 34.191 34.191 31.571 2.620 RESID 398 (V): H 8.248 8.248 8.671 -0.422 RESID 399 (I): N 126.593 126.593 130.016 -3.423 RESID 399 (I): HA 4.669 4.669 4.321 0.348 RESID 399 (I): C 174.745 174.745 176.136 -1.391 RESID 399 (I): CA 60.413 60.413 61.162 -0.749 RESID 399 (I): CB 39.068 39.068 37.467 1.601 RESID 399 (I): H 8.813 8.813 8.341 0.472 RESID 400 (L): N 131.458 131.458 131.181 0.277 RESID 400 (L): HA 5.461 5.461 4.929 0.532 RESID 400 (L): C 175.546 175.546 174.715 0.831 RESID 400 (L): CA 54.141 54.141 53.917 0.224 RESID 400 (L): CB 42.434 42.434 41.995 0.439 RESID 400 (L): H 9.646 9.646 8.965 0.681 RESID 401 (H): N 115.280 115.280 122.124 -6.844 RESID 401 (H): HA 5.315 5.315 4.199 1.116 RESID 401 (H): C 173.824 173.824 173.145 0.679 RESID 401 (H): CA 53.036 53.036 53.465 -0.429 RESID 401 (H): CB 34.520 34.520 31.913 2.607 RESID 401 (H): H 7.941 7.941 7.948 -0.007 RESID 402 (A): N 124.127 124.127 120.691 3.436 RESID 402 (A): HA 4.716 4.716 4.771 -0.055 RESID 402 (A): C 181.612 181.612 176.848 4.764 RESID 402 (A): CA 51.171 51.171 50.600 0.571 RESID 402 (A): CB 19.500 19.500 21.058 -1.558 RESID 402 (A): H 9.537 9.537 8.586 0.951 RESID 403 (R): N 131.985 131.985 119.123 12.862 RESID 403 (R): HA 4.060 4.060 4.262 -0.202 RESID 403 (R): C 178.742 178.742 177.308 1.434 RESID 403 (R): CA 60.863 60.863 57.906 2.957 RESID 403 (R): CB 29.463 29.463 30.872 -1.409 RESID 403 (R): H 10.351 10.351 8.836 1.515 RESID 404 (A): N 119.191 119.191 120.846 -1.655 RESID 404 (A): HA 4.234 4.234 4.473 -0.239 RESID 404 (A): C 177.719 177.719 176.791 0.928 RESID 404 (A): CA 54.034 54.034 52.832 1.202 RESID 404 (A): CB 18.781 18.781 18.617 0.164 RESID 404 (A): H 8.993 8.993 8.389 0.604 RESID 405 (D): N 113.590 113.590 119.473 -5.883 RESID 405 (D): HA 4.993 4.993 4.715 0.278 RESID 405 (D): C 176.722 176.722 175.586 1.136 RESID 405 (D): CA 53.385 53.385 53.383 0.002 RESID 405 (D): CB 42.861 42.861 41.029 1.832 RESID 405 (D): H 7.682 7.682 8.277 -0.595 RESID 406 (E): N 122.708 122.708 121.830 0.878 RESID 406 (E): HA 3.070 3.070 3.728 -0.658 RESID 406 (E): C 176.516 176.516 177.414 -0.898 RESID 406 (E): CA 60.631 60.631 60.275 0.356 RESID 406 (E): CB 29.773 29.773 29.884 -0.111 RESID 406 (E): H 7.718 7.718 8.177 -0.459 RESID 407 (H): N 114.383 114.383 118.594 -4.211 RESID 407 (H): HA 4.240 4.240 4.192 0.048 RESID 407 (H): C 177.423 177.423 177.303 0.120 RESID 407 (H): CA 59.169 59.169 58.617 0.552 RESID 407 (H): CB 27.784 27.784 28.286 -0.502 RESID 407 (H): H 8.968 8.968 8.769 0.199 RESID 408 (I): N 120.740 120.740 120.013 0.727 RESID 408 (I): HA 3.497 3.497 3.279 0.218 RESID 408 (I): C 176.712 176.712 177.427 -0.715 RESID 408 (I): CA 64.645 64.645 63.738 0.907 RESID 408 (I): CB 38.068 38.068 36.795 1.272 RESID 408 (I): H 6.892 6.892 7.448 -0.556 RESID 409 (A): N 120.791 120.791 121.205 -0.414 RESID 409 (A): HA 3.476 3.476 3.696 -0.220 RESID 409 (A): C 178.342 178.342 179.413 -1.071 RESID 409 (A): CA 55.587 55.587 54.786 0.801 RESID 409 (A): CB 17.885 17.885 17.978 -0.093 RESID 409 (A): H 7.699 7.699 7.478 0.221 RESID 410 (L): N 115.828 115.828 117.559 -1.731 RESID 410 (L): HA 3.834 3.834 3.887 -0.053 RESID 410 (L): C 178.629 178.629 178.994 -0.365 RESID 410 (L): CA 57.982 57.982 57.355 0.627 RESID 410 (L): CB 41.298 41.298 41.325 -0.027 RESID 410 (L): H 7.881 7.881 8.235 -0.354 RESID 411 (R): N 121.230 121.230 118.618 2.612 RESID 411 (R): HA 3.942 3.942 4.104 -0.162 RESID 411 (R): C 179.847 179.847 178.298 1.549 RESID 411 (R): CA 59.838 59.838 58.625 1.213 RESID 411 (R): CB 28.825 28.825 30.115 -1.290 RESID 411 (R): H 7.399 7.399 8.040 -0.641 RESID 412 (V): N 120.426 120.426 120.730 -0.304 RESID 412 (V): HA 3.306 3.306 3.918 -0.612 RESID 412 (V): C 176.961 176.961 177.281 -0.320 RESID 412 (V): CA 67.037 67.037 65.078 1.959 RESID 412 (V): CB 31.334 31.334 32.286 -0.952 RESID 412 (V): H 8.680 8.680 7.990 0.690 RESID 413 (R): N 120.592 120.592 119.888 0.704 RESID 413 (R): HA 3.837 3.837 4.173 -0.336 RESID 413 (R): C 177.859 177.859 179.542 -1.683 RESID 413 (R): CA 60.723 60.723 59.779 0.944 RESID 413 (R): CB 29.767 29.767 29.488 0.279 RESID 413 (R): H 8.419 8.419 8.373 0.046 RESID 414 (E): N 116.197 116.197 117.925 -1.728 RESID 414 (E): HA 4.001 4.001 4.103 -0.102 RESID 414 (E): C 178.769 178.769 178.104 0.665 RESID 414 (E): CA 59.263 59.263 58.849 0.414 RESID 414 (E): CB 29.323 29.323 29.552 -0.229 RESID 414 (E): H 7.851 7.851 7.661 0.190 RESID 415 (K): N 122.677 122.677 120.062 2.615 RESID 415 (K): HA 4.190 4.190 4.030 0.160 RESID 415 (K): C 178.257 178.257 179.617 -1.360 RESID 415 (K): CA 59.027 59.027 58.610 0.417 RESID 415 (K): CB 32.981 32.981 32.020 0.961 RESID 415 (K): H 8.252 8.252 7.460 0.792 RESID 416 (L): N 118.059 118.059 119.247 -1.188 RESID 416 (L): HA 3.821 3.821 3.853 -0.032 RESID 416 (L): C 179.178 179.178 178.494 0.684 RESID 416 (L): CA 58.437 58.437 58.253 0.184 RESID 416 (L): CB 41.014 41.014 41.170 -0.156 RESID 416 (L): H 8.532 8.532 8.711 -0.179 RESID 417 (E): N 118.026 118.026 117.958 0.068 RESID 417 (E): HA 4.326 4.326 4.189 0.137 RESID 417 (E): C 181.541 181.541 178.507 3.034 RESID 417 (E): CA 59.090 59.090 58.989 0.102 RESID 417 (E): CB 28.687 28.687 29.131 -0.444 RESID 417 (E): H 8.027 8.027 8.117 -0.090 RESID 418 (A): N 124.542 124.542 121.190 3.352 RESID 418 (A): HA 4.220 4.220 4.122 0.098 RESID 418 (A): C 179.875 179.875 179.577 0.298 RESID 418 (A): CA 54.715 54.715 54.434 0.281 RESID 418 (A): CB 17.771 17.771 18.533 -0.762 RESID 418 (A): H 8.332 8.332 7.955 0.377 RESID 419 (L): N 118.734 118.734 117.037 1.697 RESID 419 (L): HA 4.334 4.334 3.997 0.337 RESID 419 (L): C 176.606 176.606 178.029 -1.423 RESID 419 (L): CA 55.011 55.011 56.744 -1.733 RESID 419 (L): CB 41.788 41.788 42.290 -0.502 RESID 419 (L): H 7.810 7.810 7.851 -0.041 RESID 420 (G): N 105.310 105.310 103.301 2.009 RESID 420 (G): C 173.651 173.651 173.809 -0.158 RESID 420 (G): CA 45.299 45.299 45.206 0.093 RESID 420 (G): H 7.686 7.686 7.934 -0.248 RESID 421 (V): N 123.290 123.290 124.099 -0.809 RESID 421 (V): HA 4.430 4.430 3.994 0.436 RESID 421 (V): CA 59.185 59.185 61.556 -2.371 RESID 421 (V): CB 30.438 30.438 31.878 -1.440 RESID 421 (V): H 8.047 8.047 8.073 -0.026 RESID 422 (P): HA 4.546 4.546 4.687 -0.141 RESID 422 (P): C 176.327 176.327 177.155 -0.828 RESID 422 (P): CA 62.616 62.616 62.469 0.147 RESID 422 (P): CB 33.257 33.257 33.165 0.092 RESID 423 (D): N 112.147 112.147 118.541 -6.394 RESID 423 (D): HA 4.371 4.371 4.521 -0.150 RESID 423 (D): C 175.129 175.129 177.406 -2.277 RESID 423 (D): CA 55.186 55.186 56.049 -0.863 RESID 423 (D): CB 38.969 38.969 40.916 -1.947 RESID 423 (D): H 8.587 8.587 8.270 0.317 RESID 424 (G): N 106.024 106.024 108.035 -2.011 RESID 424 (G): C 173.482 173.482 172.299 1.183 RESID 424 (G): CA 42.862 42.862 44.917 -2.055 RESID 424 (G): H 8.351 8.351 8.149 0.202 RESID 425 (A): N 118.974 118.974 123.057 -4.083 RESID 425 (A): HA 4.432 4.432 4.135 0.297 RESID 425 (A): C 176.170 176.170 174.375 1.795 RESID 425 (A): CA 50.699 50.699 51.730 -1.031 RESID 425 (A): CB 21.805 21.805 18.840 2.965 RESID 425 (A): H 7.132 7.132 6.803 0.329 RESID 426 (T): N 109.481 109.481 111.429 -1.948 RESID 426 (T): HA 5.010 5.010 4.592 0.418 RESID 426 (T): C 172.577 172.577 172.591 -0.014 RESID 426 (T): CA 60.184 60.184 60.808 -0.624 RESID 426 (T): CB 70.135 70.135 71.278 -1.143 RESID 426 (T): H 8.235 8.235 7.872 0.363 RESID 427 (F): N 120.512 120.512 122.837 -2.325 RESID 427 (F): HA 4.470 4.470 4.777 -0.307 RESID 427 (F): C 171.194 171.194 173.045 -1.851 RESID 427 (F): CA 58.832 58.832 56.086 2.746 RESID 427 (F): CB 42.270 42.270 42.617 -0.346 RESID 427 (F): H 9.062 9.062 8.061 1.001 RESID 428 (C): N 127.207 127.207 122.686 4.521 RESID 428 (C): HA 3.662 3.662 4.862 -1.200 RESID 428 (C): C 173.340 173.340 174.001 -0.661 RESID 428 (C): CA 56.585 56.585 55.335 1.250 RESID 428 (C): CB 27.599 27.599 30.826 -3.227 RESID 428 (C): H 7.581 7.581 7.944 -0.363 RESID 429 (E): N 127.820 127.820 120.797 7.023 RESID 429 (E): HA 4.118 4.118 4.167 -0.049 RESID 429 (E): C 174.812 174.812 175.514 -0.702 RESID 429 (E): CA 56.700 56.700 55.346 1.354 RESID 429 (E): CB 29.864 29.864 30.436 -0.572 RESID 429 (E): H 8.567 8.567 8.560 0.007 RESID 430 (D): N 119.497 119.497 117.860 1.637 RESID 430 (D): HA 4.537 4.537 4.479 0.058 RESID 430 (D): C 175.805 175.805 175.923 -0.118 RESID 430 (D): CA 53.841 53.841 53.613 0.228 RESID 430 (D): CB 41.126 41.126 39.609 1.517 RESID 430 (D): H 8.105 8.105 8.536 -0.431 RESID 431 (F): N 119.730 119.730 124.762 -5.032 RESID 431 (F): HA 4.534 4.534 4.249 0.285 RESID 431 (F): C 174.990 174.990 175.208 -0.218 RESID 431 (F): CA 57.977 57.977 58.591 -0.614 RESID 431 (F): CB 39.428 39.428 38.419 1.009 RESID 431 (F): H 7.766 7.766 8.181 -0.415 RESID 432 (Q): N 120.736 120.736 117.494 3.242 RESID 432 (Q): HA 4.277 4.277 3.850 0.427 RESID 432 (Q): C 175.457 175.457 174.245 1.212 RESID 432 (Q): CA 55.952 55.952 57.038 -1.086 RESID 432 (Q): CB 29.511 29.511 26.529 2.982 RESID 432 (Q): H 8.176 8.176 8.516 -0.340 RESID 433 (V): N 120.168 120.168 113.044 7.124 RESID 433 (V): HA 4.023 4.023 4.273 -0.250 RESID 433 (V): C 175.658 175.658 176.863 -1.205 RESID 433 (V): CA 62.211 62.211 60.145 2.066 RESID 433 (V): CB 32.768 32.768 32.257 0.511 RESID 433 (V): H 7.872 7.872 7.454 0.418 RESID 434 (H): N 122.265 122.265 118.665 3.600 RESID 434 (H): HA 4.768 4.768 4.309 0.459 RESID 434 (H): C 174.796 174.796 175.323 -0.527 RESID 434 (H): CA 55.152 55.152 57.146 -1.994 RESID 434 (H): CB 29.481 29.481 29.313 0.168 RESID 434 (H): H 8.643 8.643 8.443 0.200 RESID 435 (G): N 110.149 110.149 107.887 2.262 RESID 435 (G): C 173.889 173.889 174.658 -0.769 RESID 435 (G): CA 45.142 45.142 45.324 -0.182 RESID 435 (G): H 8.512 8.512 7.968 0.544 RESID 436 (R): N 120.632 120.632 121.454 -0.822 RESID 436 (R): HA 4.335 4.335 4.571 -0.236 RESID 436 (R): C 177.201 177.201 176.188 1.013 RESID 436 (R): CA 56.625 56.625 54.892 1.733 RESID 436 (R): CB 30.504 30.504 30.920 -0.416 RESID 436 (R): H 8.427 8.427 9.138 -0.711 RESID 437 (G): N 110.952 110.952 110.022 0.930 RESID 437 (G): C 174.365 174.365 174.660 -0.295 RESID 437 (G): CA 45.410 45.410 45.264 0.146 RESID 437 (G): H 8.701 8.701 8.054 0.647 RESID 438 (E): N 120.045 120.045 119.438 0.607 RESID 438 (E): HA 4.304 4.304 4.154 0.150 RESID 438 (E): C 176.796 176.796 177.275 -0.479 RESID 438 (E): CA 57.056 57.056 58.244 -1.188 RESID 438 (E): CB 30.216 30.216 29.809 0.407 RESID 438 (E): H 8.247 8.247 8.669 -0.422 RESID 439 (L): N 120.676 120.676 115.941 4.735 RESID 439 (L): HA 4.421 4.421 4.625 -0.204 RESID 439 (L): C 177.683 177.683 177.409 0.274 RESID 439 (L): CA 54.883 54.883 53.846 1.037 RESID 439 (L): CB 42.792 42.792 42.888 -0.096 RESID 439 (L): H 8.301 8.301 7.859 0.442 RESID 440 (S): N 116.137 116.137 115.607 0.530 RESID 440 (S): HA 4.330 4.330 4.520 -0.190 RESID 440 (S): C 174.741 174.741 175.986 -1.245 RESID 440 (S): CA 60.261 60.261 59.509 0.752 RESID 440 (S): CB 64.570 64.570 63.850 0.720 RESID 440 (S): H 9.072 9.072 8.620 0.452 RESID 441 (C): HA 3.796 3.796 4.100 -0.304 RESID 441 (C): CA 55.121 55.121 62.273 -7.152 RESID 442 (L): HA 3.204 3.204 3.178 0.026 RESID 442 (L): C 177.954 177.954 178.841 -0.887 RESID 442 (L): CA 57.904 57.904 58.028 -0.124 RESID 442 (L): CB 41.028 41.028 41.065 -0.037 RESID 443 (Q): N 118.090 118.090 116.379 1.711 RESID 443 (Q): HA 3.545 3.545 3.932 -0.387 RESID 443 (Q): C 177.125 177.125 178.150 -1.025 RESID 443 (Q): CA 59.295 59.295 58.207 1.088 RESID 443 (Q): CB 28.633 28.633 27.878 0.755 RESID 443 (Q): H 8.701 8.701 8.275 0.426 RESID 444 (D): N 117.663 117.663 118.831 -1.168 RESID 444 (D): HA 4.385 4.385 4.391 -0.006 RESID 444 (D): C 178.250 178.250 177.596 0.654 RESID 444 (D): CA 57.248 57.248 55.904 1.345 RESID 444 (D): CB 41.193 41.193 40.489 0.704 RESID 444 (D): H 7.381 7.381 8.394 -1.013 RESID 445 (A): N 120.878 120.878 121.461 -0.583 RESID 445 (A): HA 3.790 3.790 4.438 -0.648 RESID 445 (A): C 178.530 178.530 178.024 0.506 RESID 445 (A): CA 55.093 55.093 54.384 0.709 RESID 445 (A): CB 17.210 17.210 19.437 -2.227 RESID 445 (A): H 7.408 7.408 7.915 -0.507 RESID 446 (I): N 117.251 117.251 116.327 0.924 RESID 446 (I): HA 3.580 3.580 4.093 -0.513 RESID 446 (I): C 178.093 178.093 175.115 2.978 RESID 446 (I): CA 63.818 63.818 61.777 2.041 RESID 446 (I): CB 37.530 37.530 38.842 -1.312 RESID 446 (I): H 7.985 7.985 7.258 0.727 RESID 447 (D): N 118.338 118.338 117.953 0.385 RESID 447 (D): HA 4.395 4.395 4.592 -0.197 RESID 447 (D): C 177.383 177.383 175.245 2.138 RESID 447 (D): CA 56.603 56.603 55.753 0.850 RESID 447 (D): CB 40.505 40.505 42.784 -2.279 RESID 447 (D): H 8.539 8.539 7.817 0.722 RESID 448 (H): N 112.392 112.392 116.937 -4.545 RESID 448 (H): HA 4.630 4.630 4.963 -0.333 RESID 448 (H): C 171.362 171.362 173.071 -1.709 RESID 448 (H): CA 55.707 55.707 55.403 0.304 RESID 448 (H): CB 28.505 28.505 30.556 -2.051 RESID 448 (H): H 7.422 7.422 7.553 -0.131 RESID 449 (S): N 111.448 111.448 115.095 -3.647 RESID 449 (S): HA 5.221 5.221 5.036 0.185 RESID 449 (S): C 174.161 174.161 174.216 -0.055 RESID 449 (S): CA 56.680 56.680 57.493 -0.813 RESID 449 (S): CB 66.508 66.508 64.730 1.778 RESID 449 (S): H 6.954 6.954 7.854 -0.900 RESID 450 (A): N 123.672 123.672 130.641 -6.969 RESID 450 (A): HA 4.237 4.237 3.892 0.345 RESID 450 (A): C 176.909 176.909 176.313 0.596 RESID 450 (A): CA 54.355 54.355 54.582 -0.227 RESID 450 (A): CB 19.101 19.101 19.422 -0.321 RESID 450 (A): H 7.874 7.874 8.860 -0.986 RESID 451 (F): N 112.470 112.470 112.527 -0.057 RESID 451 (F): HA 5.155 5.155 4.765 0.390 RESID 451 (F): C 174.385 174.385 174.672 -0.287 RESID 451 (F): CA 57.285 57.285 56.377 0.908 RESID 451 (F): CB 43.405 43.405 41.770 1.635 RESID 451 (F): H 7.393 7.393 8.033 -0.640 RESID 452 (I): N 122.539 122.539 121.285 1.254 RESID 452 (I): HA 4.682 4.682 4.337 0.345 RESID 452 (I): C 174.010 174.010 174.985 -0.975 RESID 452 (I): CA 59.149 59.149 60.354 -1.205 RESID 452 (I): CB 39.219 39.219 37.798 1.421 RESID 452 (I): H 9.134 9.134 9.134 -0.000 RESID 453 (I): N 127.025 127.025 128.238 -1.213 RESID 453 (I): HA 5.154 5.154 4.927 0.227 RESID 453 (I): C 174.996 174.996 175.133 -0.137 RESID 453 (I): CA 59.263 59.263 60.269 -1.006 RESID 453 (I): CB 39.141 39.141 40.070 -0.929 RESID 453 (I): H 9.503 9.503 8.210 1.293 RESID 454 (L): N 126.225 126.225 129.088 -2.863 RESID 454 (L): HA 4.603 4.603 4.679 -0.076 RESID 454 (L): C 174.221 174.221 176.390 -2.169 RESID 454 (L): CA 53.036 53.036 52.863 0.173 RESID 454 (L): CB 42.323 42.323 40.942 1.381 RESID 454 (L): H 8.369 8.369 8.920 -0.551 RESID 455 (L): N 125.659 125.659 128.007 -2.348 RESID 455 (L): HA 4.484 4.484 4.309 0.175 RESID 455 (L): C 173.203 173.203 175.545 -2.342 RESID 455 (L): CA 54.758 54.758 54.438 0.320 RESID 455 (L): CB 41.497 41.497 41.656 -0.158 RESID 455 (L): H 7.591 7.591 8.798 -1.207 RESID 456 (L): N 126.964 126.964 128.074 -1.110 RESID 456 (L): HA 4.137 4.137 4.598 -0.461 RESID 456 (L): C 174.980 174.980 176.445 -1.465 RESID 456 (L): CA 56.301 56.301 55.146 1.155 RESID 456 (L): CB 41.287 41.287 39.945 1.342 RESID 456 (L): H 8.626 8.626 8.941 -0.315 RESID 457 (T): N 112.944 112.944 112.705 0.239 RESID 457 (T): HA 4.732 4.732 4.849 -0.117 RESID 457 (T): C 176.340 176.340 176.079 0.261 RESID 457 (T): CA 59.673 59.673 59.824 -0.151 RESID 457 (T): CB 72.992 72.992 71.776 1.216 RESID 457 (T): H 7.172 7.172 8.149 -0.977 RESID 458 (S): N 114.953 114.953 118.968 -4.015 RESID 458 (S): HA 4.427 4.427 4.327 0.100 RESID 458 (S): C 174.864 174.864 175.113 -0.249 RESID 458 (S): CA 60.852 60.852 61.000 -0.148 RESID 458 (S): CB 63.075 63.075 62.875 0.200 RESID 458 (S): H 9.180 9.180 9.109 0.071 RESID 459 (N): N 116.690 116.690 119.208 -2.518 RESID 459 (N): HA 4.802 4.802 4.850 -0.048 RESID 459 (N): C 173.978 173.978 173.661 0.317 RESID 459 (N): CA 53.906 53.906 54.230 -0.324 RESID 459 (N): CB 39.680 39.680 39.468 0.213 RESID 459 (N): H 8.755 8.755 7.810 0.945 RESID 460 (F): N 122.883 122.883 118.464 4.419 RESID 460 (F): HA 4.590 4.590 4.792 -0.202 RESID 460 (F): C 173.986 173.986 173.885 0.101 RESID 460 (F): CA 57.737 57.737 56.409 1.328 RESID 460 (F): CB 42.103 42.103 42.508 -0.405 RESID 460 (F): H 7.585 7.585 7.817 -0.232 RESID 461 (D): HA 4.668 4.668 4.735 -0.067 RESID 461 (D): C 175.420 175.420 175.538 -0.118 RESID 461 (D): CA 52.128 52.128 52.894 -0.766 RESID 461 (D): CB 39.880 39.880 42.870 -2.990 RESID 462 (C): N 126.268 126.268 122.975 3.293 RESID 462 (C): HA 3.866 3.866 3.974 -0.108 RESID 462 (C): C 175.322 175.322 176.039 -0.717 RESID 462 (C): CA 62.349 62.349 63.110 -0.761 RESID 462 (C): CB 27.376 27.376 28.133 -0.757 RESID 462 (C): H 8.550 8.550 8.769 -0.219 RESID 463 (R): N 119.481 119.481 119.188 0.293 RESID 463 (R): HA 3.810 3.810 3.733 0.077 RESID 463 (R): C 178.671 178.671 177.436 1.235 RESID 463 (R): CA 60.125 60.125 59.426 0.699 RESID 463 (R): CB 29.937 29.937 29.016 0.921 RESID 463 (R): H 8.365 8.365 8.318 0.047 RESID 464 (L): N 120.291 120.291 119.678 0.613 RESID 464 (L): HA 4.116 4.116 3.611 0.505 RESID 464 (L): C 179.247 179.247 178.448 0.799 RESID 464 (L): CA 57.489 57.489 57.269 0.220 RESID 464 (L): CB 41.993 41.993 40.869 1.124 RESID 464 (L): H 7.805 7.805 7.612 0.193 RESID 465 (S): N 113.466 113.466 113.808 -0.342 RESID 465 (S): HA 4.251 4.251 4.267 -0.016 RESID 465 (S): C 176.518 176.518 176.598 -0.080 RESID 465 (S): CA 62.493 62.493 61.143 1.350 RESID 465 (S): CB 63.303 63.303 63.234 0.069 RESID 465 (S): H 7.802 7.802 7.792 0.010 RESID 466 (L): N 119.694 119.694 122.339 -2.645 RESID 466 (L): HA 4.001 4.001 4.287 -0.286 RESID 466 (L): C 178.781 178.781 178.534 0.247 RESID 466 (L): CA 58.052 58.052 57.240 0.812 RESID 466 (L): CB 41.918 41.918 41.686 0.232 RESID 466 (L): H 8.595 8.595 7.385 1.210 RESID 467 (H): N 117.017 117.017 116.936 0.081 RESID 467 (H): HA 4.422 4.422 4.252 0.170 RESID 467 (H): C 177.523 177.523 178.313 -0.790 RESID 467 (H): CA 59.525 59.525 58.433 1.092 RESID 467 (H): CB 28.590 28.590 28.758 -0.168 RESID 467 (H): H 7.743 7.743 7.857 -0.114 RESID 468 (Q): N 118.167 118.167 118.790 -0.623 RESID 468 (Q): HA 3.981 3.981 4.272 -0.291 RESID 468 (Q): C 179.384 179.384 178.261 1.123 RESID 468 (Q): CA 59.157 59.157 58.504 0.653 RESID 468 (Q): CB 28.533 28.533 29.227 -0.694 RESID 468 (Q): H 8.420 8.420 8.585 -0.165 RESID 469 (V): N 120.824 120.824 120.822 0.002 RESID 469 (V): HA 3.463 3.463 3.604 -0.141 RESID 469 (V): C 177.180 177.180 177.329 -0.149 RESID 469 (V): CA 66.848 66.848 66.082 0.766 RESID 469 (V): CB 31.971 31.971 31.900 0.071 RESID 469 (V): H 8.845 8.845 7.729 1.116 RESID 470 (N): N 117.970 117.970 117.536 0.434 RESID 470 (N): HA 4.413 4.413 4.371 0.042 RESID 470 (N): C 178.126 178.126 177.402 0.724 RESID 470 (N): CA 56.565 56.565 56.438 0.126 RESID 470 (N): CB 38.097 38.097 38.564 -0.467 RESID 470 (N): H 8.542 8.542 8.514 0.028 RESID 471 (Q): N 118.154 118.154 119.194 -1.040 RESID 471 (Q): HA 3.966 3.966 3.951 0.015 RESID 471 (Q): C 178.467 178.467 178.291 0.176 RESID 471 (Q): CA 58.794 58.794 58.724 0.070 RESID 471 (Q): CB 28.663 28.663 28.446 0.217 RESID 471 (Q): H 8.019 8.019 7.657 0.362 RESID 472 (A): N 121.731 121.731 121.913 -0.182 RESID 472 (A): HA 4.361 4.361 4.140 0.221 RESID 472 (A): C 180.088 180.088 179.836 0.252 RESID 472 (A): CA 54.335 54.335 54.882 -0.547 RESID 472 (A): CB 18.402 18.402 18.328 0.074 RESID 472 (A): H 7.899 7.899 7.954 -0.055 RESID 473 (M): N 116.582 116.582 118.159 -1.577 RESID 473 (M): HA 4.202 4.202 4.003 0.199 RESID 473 (M): C 177.580 177.580 179.348 -1.768 RESID 473 (M): CA 58.135 58.135 59.238 -1.103 RESID 473 (M): CB 33.074 33.074 32.743 0.331 RESID 473 (M): H 8.282 8.282 8.327 -0.045 RESID 474 (M): N 116.477 116.477 116.396 0.081 RESID 474 (M): HA 4.367 4.367 4.190 0.177 RESID 474 (M): C 177.172 177.172 177.765 -0.593 RESID 474 (M): CA 56.718 56.718 57.854 -1.136 RESID 474 (M): CB 32.286 32.286 31.496 0.790 RESID 474 (M): H 7.767 7.767 8.022 -0.255 RESID 475 (S): N 113.601 113.601 115.175 -1.574 RESID 475 (S): HA 4.364 4.364 4.358 0.006 RESID 475 (S): C 174.095 174.095 174.836 -0.741 RESID 475 (S): CA 59.427 59.427 59.558 -0.131 RESID 475 (S): CB 63.546 63.546 63.712 -0.166 RESID 475 (S): H 7.724 7.724 8.153 -0.429 RESID 476 (N): N 119.377 119.377 118.981 0.396 RESID 476 (N): HA 4.771 4.771 4.891 -0.120 RESID 476 (N): C 175.523 175.523 174.315 1.208 RESID 476 (N): CA 52.976 52.976 52.927 0.049 RESID 476 (N): CB 38.831 38.831 38.830 0.001 RESID 476 (N): H 7.751 7.751 8.146 -0.395 RESID 477 (L): N 122.218 122.218 123.005 -0.787 RESID 477 (L): HA 4.229 4.229 4.594 -0.365 RESID 477 (L): C 178.368 178.368 177.990 0.378 RESID 477 (L): CA 56.784 56.784 55.884 0.900 RESID 477 (L): CB 41.917 41.917 42.446 -0.529 RESID 477 (L): H 8.473 8.473 8.267 0.206 RESID 478 (T): N 110.640 110.640 113.756 -3.116 RESID 478 (T): HA 4.305 4.305 4.159 0.146 RESID 478 (T): C 174.848 174.848 175.368 -0.520 RESID 478 (T): CA 62.686 62.686 64.336 -1.650 RESID 478 (T): CB 69.360 69.360 68.514 0.846 RESID 478 (T): H 8.094 8.094 8.120 -0.026 RESID 479 (R): N 121.396 121.396 119.009 2.387 RESID 479 (R): HA 4.350 4.350 4.582 -0.232 RESID 479 (R): C 175.894 175.894 176.999 -1.105 RESID 479 (R): CA 56.119 56.119 57.419 -1.300 RESID 479 (R): CB 30.491 30.491 30.782 -0.291 RESID 479 (R): H 7.856 7.856 8.060 -0.204 RESID 480 (Q): N 120.474 120.474 116.211 4.263 RESID 480 (Q): HA 4.344 4.344 4.367 -0.023 RESID 480 (Q): C 176.391 176.391 176.896 -0.505 RESID 480 (Q): CA 56.185 56.185 55.450 0.735 RESID 480 (Q): CB 29.389 29.389 30.300 -0.911 RESID 480 (Q): H 8.300 8.300 8.013 0.287 RESID 481 (G): N 109.316 109.316 111.729 -2.413 RESID 481 (G): C 173.483 173.483 174.462 -0.979 RESID 481 (G): CA 45.150 45.150 46.327 -1.177 RESID 481 (G): H 8.432 8.432 7.909 0.523 RESID 482 (S): N 116.049 116.049 116.079 -0.030 RESID 482 (S): HA 4.809 4.809 4.717 0.092 RESID 482 (S): CA 56.710 56.710 55.193 1.517 RESID 482 (S): CB 63.840 63.840 64.260 -0.420 RESID 482 (S): H 8.136 8.136 8.174 -0.038 RESID 483 (P): HA 4.457 4.457 4.639 -0.182 RESID 483 (P): C 176.685 176.685 176.196 0.489 RESID 483 (P): CA 64.404 64.404 63.617 0.787 RESID 483 (P): CB 31.819 31.819 31.831 -0.012 RESID 484 (D): N 116.015 116.015 114.695 1.320 RESID 484 (D): HA 4.684 4.684 4.643 0.041 RESID 484 (D): C 176.477 176.477 176.782 -0.305 RESID 484 (D): CA 54.486 54.486 53.545 0.940 RESID 484 (D): CB 40.090 40.090 39.953 0.137 RESID 484 (D): H 8.215 8.215 8.203 0.012 RESID 485 (C): N 114.917 114.917 121.121 -6.204 RESID 485 (C): HA 4.764 4.764 4.821 -0.057 RESID 485 (C): C 172.623 172.623 173.515 -0.892 RESID 485 (C): CA 58.736 58.736 58.818 -0.082 RESID 485 (C): CB 28.711 28.711 26.389 2.322 RESID 485 (C): H 7.875 7.875 7.834 0.041 RESID 486 (V): N 122.703 122.703 121.697 1.006 RESID 486 (V): HA 4.885 4.885 4.775 0.110 RESID 486 (V): C 174.671 174.671 174.614 0.057 RESID 486 (V): CA 62.191 62.191 61.769 0.422 RESID 486 (V): CB 31.878 31.878 35.196 -3.318 RESID 486 (V): H 7.775 7.775 7.341 0.434 RESID 487 (I): N 127.073 127.073 124.260 2.813 RESID 487 (I): HA 5.020 5.020 4.735 0.285 RESID 487 (I): CA 56.763 56.763 57.185 -0.422 RESID 487 (I): CB 40.430 40.430 39.018 1.412 RESID 487 (I): H 9.441 9.441 9.288 0.153 RESID 488 (P): HA 4.798 4.798 5.042 -0.244 RESID 488 (P): C 174.156 174.156 176.470 -2.314 RESID 488 (P): CA 62.663 62.663 62.067 0.596 RESID 488 (P): CB 32.733 32.733 30.280 2.453 RESID 489 (F): N 128.443 128.443 126.179 2.264 RESID 489 (F): HA 5.295 5.295 4.581 0.714 RESID 489 (F): C 173.121 173.121 174.553 -1.432 RESID 489 (F): CA 55.966 55.966 58.179 -2.213 RESID 489 (F): CB 44.840 44.840 42.127 2.713 RESID 489 (F): H 9.412 9.412 8.594 0.818 RESID 490 (L): N 131.955 131.955 123.235 8.720 RESID 490 (L): HA 5.329 5.329 5.119 0.210 RESID 490 (L): C 172.959 172.959 173.778 -0.819 RESID 490 (L): CA 50.978 50.978 51.563 -0.585 RESID 490 (L): CB 43.677 43.677 44.486 -0.809 RESID 490 (L): H 8.632 8.632 7.718 0.914 RESID 491 (P): HA 5.309 5.309 4.674 0.635 RESID 491 (P): C 177.377 177.377 177.573 -0.196 RESID 491 (P): CA 61.775 61.775 62.081 -0.306 RESID 491 (P): CB 32.699 32.699 33.281 -0.582 RESID 492 (L): N 118.486 118.486 123.057 -4.571 RESID 492 (L): HA 2.917 2.917 4.195 -1.278 RESID 492 (L): C 178.113 178.113 178.358 -0.245 RESID 492 (L): CA 57.082 57.082 57.460 -0.378 RESID 492 (L): CB 42.076 42.076 40.818 1.258 RESID 492 (L): H 7.964 7.964 8.433 -0.469 RESID 493 (E): N 115.754 115.754 117.880 -2.126 RESID 493 (E): HA 3.953 3.953 4.196 -0.243 RESID 493 (E): C 177.226 177.226 176.638 0.588 RESID 493 (E): CA 59.863 59.863 58.179 1.683 RESID 493 (E): CB 29.576 29.576 29.809 -0.233 RESID 493 (E): H 10.158 10.158 8.497 1.661 RESID 494 (S): N 114.896 114.896 112.236 2.660 RESID 494 (S): HA 4.887 4.887 5.065 -0.178 RESID 494 (S): C 172.574 172.574 172.926 -0.352 RESID 494 (S): CA 56.566 56.566 57.191 -0.625 RESID 494 (S): CB 65.456 65.456 66.451 -0.995 RESID 494 (S): H 8.004 8.004 7.930 0.074 RESID 495 (S): N 116.610 116.610 114.354 2.256 RESID 495 (S): HA 4.900 4.900 5.000 -0.100 RESID 495 (S): CA 55.233 55.233 55.585 -0.352 RESID 495 (S): CB 64.160 64.160 64.733 -0.573 RESID 495 (S): H 8.408 8.408 7.896 0.512 RESID 496 (P): HA 4.085 4.085 4.462 -0.377 RESID 496 (P): C 177.827 177.827 178.228 -0.401 RESID 496 (P): CA 65.064 65.064 65.052 0.012 RESID 496 (P): CB 31.532 31.532 31.883 -0.351 RESID 497 (A): N 118.439 118.439 121.633 -3.194 RESID 497 (A): HA 4.222 4.222 4.093 0.129 RESID 497 (A): C 178.406 178.406 178.375 0.031 RESID 497 (A): CA 53.478 53.478 54.391 -0.912 RESID 497 (A): CB 18.556 18.556 18.446 0.110 RESID 497 (A): H 7.847 7.847 8.071 -0.224 RESID 498 (Q): N 115.038 115.038 116.104 -1.066 RESID 498 (Q): HA 4.253 4.253 4.200 0.053 RESID 498 (Q): C 176.017 176.017 175.886 0.131 RESID 498 (Q): CA 56.201 56.201 56.327 -0.126 RESID 498 (Q): CB 29.422 29.422 28.168 1.254 RESID 498 (Q): H 7.731 7.731 8.283 -0.552 RESID 499 (L): N 118.979 118.979 118.316 0.663 RESID 499 (L): HA 4.456 4.456 4.488 -0.032 RESID 499 (L): C 176.893 176.893 176.697 0.196 RESID 499 (L): CA 53.915 53.915 53.508 0.407 RESID 499 (L): CB 41.798 41.798 43.078 -1.280 RESID 499 (L): H 7.309 7.309 7.504 -0.195 RESID 500 (S): N 117.969 117.969 115.405 2.564 RESID 500 (S): HA 4.476 4.476 4.472 0.004 RESID 500 (S): C 176.276 176.276 175.757 0.519 RESID 500 (S): CA 58.151 58.151 57.979 0.172 RESID 500 (S): CB 64.215 64.215 64.389 -0.174 RESID 500 (S): H 8.594 8.594 8.543 0.051 RESID 501 (S): N 119.474 119.474 116.666 2.808 RESID 501 (S): HA 4.262 4.262 4.326 -0.064 RESID 501 (S): C 176.280 176.280 175.195 1.085 RESID 501 (S): CA 61.372 61.372 60.160 1.212 RESID 501 (S): CB 62.704 62.704 62.687 0.017 RESID 501 (S): H 9.124 9.124 8.917 0.207 RESID 502 (D): N 120.361 120.361 122.653 -2.292 RESID 502 (D): HA 4.545 4.545 4.701 -0.156 RESID 502 (D): C 177.585 177.585 177.788 -0.203 RESID 502 (D): CA 56.055 56.055 56.594 -0.540 RESID 502 (D): CB 40.505 40.505 40.813 -0.308 RESID 502 (D): H 8.519 8.519 7.747 0.772 RESID 503 (T): N 116.891 116.891 116.716 0.175 RESID 503 (T): HA 3.865 3.865 3.918 -0.053 RESID 503 (T): C 175.374 175.374 175.840 -0.466 RESID 503 (T): CA 66.725 66.725 66.821 -0.096 RESID 503 (T): CB 68.424 68.424 68.869 -0.445 RESID 503 (T): H 7.943 7.943 7.846 0.097 RESID 504 (A): N 122.073 122.073 122.441 -0.368 RESID 504 (A): HA 3.913 3.913 4.220 -0.307 RESID 504 (A): C 180.589 180.589 179.073 1.516 RESID 504 (A): CA 55.519 55.519 54.811 0.708 RESID 504 (A): CB 17.798 17.798 18.289 -0.491 RESID 504 (A): H 8.339 8.339 7.708 0.631 RESID 505 (S): N 112.529 112.529 113.805 -1.276 RESID 505 (S): HA 4.264 4.264 4.342 -0.078 RESID 505 (S): C 177.262 177.262 176.405 0.857 RESID 505 (S): CA 61.102 61.102 60.849 0.253 RESID 505 (S): CB 62.834 62.834 63.007 -0.173 RESID 505 (S): H 8.028 8.028 7.912 0.116 RESID 506 (L): N 122.315 122.315 120.570 1.745 RESID 506 (L): HA 4.179 4.179 4.194 -0.015 RESID 506 (L): C 178.247 178.247 177.863 0.384 RESID 506 (L): CA 57.170 57.170 57.601 -0.431 RESID 506 (L): CB 42.410 42.410 42.626 -0.216 RESID 506 (L): H 7.914 7.914 8.332 -0.418 RESID 507 (L): N 113.786 113.786 113.338 0.448 RESID 507 (L): HA 4.388 4.388 4.772 -0.384 RESID 507 (L): C 176.983 176.983 176.328 0.655 RESID 507 (L): CA 53.773 53.773 52.957 0.816 RESID 507 (L): CB 41.377 41.377 41.802 -0.425 RESID 507 (L): H 7.535 7.535 7.503 0.032 RESID 508 (S): N 114.943 114.943 116.434 -1.491 RESID 508 (S): HA 4.172 4.172 4.161 0.011 RESID 508 (S): C 175.612 175.612 175.434 0.178 RESID 508 (S): CA 60.682 60.682 59.800 0.882 RESID 508 (S): CB 63.232 63.232 62.559 0.673 RESID 508 (S): H 7.294 7.294 7.312 -0.018 RESID 509 (G): N 112.678 112.678 115.558 -2.880 RESID 509 (G): C 173.877 173.877 174.299 -0.422 RESID 509 (G): CA 45.151 45.151 44.716 0.435 RESID 509 (G): H 8.852 8.852 8.211 0.641 RESID 510 (L): N 119.823 119.823 121.920 -2.097 RESID 510 (L): HA 4.765 4.765 4.111 0.654 RESID 510 (L): C 177.267 177.267 177.065 0.202 RESID 510 (L): CA 53.729 53.729 55.619 -1.890 RESID 510 (L): CB 42.739 42.739 42.249 0.490 RESID 510 (L): H 7.665 7.665 8.058 -0.393 RESID 511 (V): N 125.049 125.049 120.055 4.994 RESID 511 (V): HA 3.855 3.855 4.166 -0.311 RESID 511 (V): C 174.073 174.073 174.632 -0.559 RESID 511 (V): CA 63.436 63.436 61.080 2.356 RESID 511 (V): CB 31.604 31.604 31.962 -0.358 RESID 511 (V): H 8.984 8.984 8.494 0.490 RESID 512 (R): N 122.701 122.701 127.319 -4.618 RESID 512 (R): HA 4.843 4.843 4.193 0.650 RESID 512 (R): C 176.203 176.203 175.378 0.825 RESID 512 (R): CA 54.550 54.550 56.004 -1.454 RESID 512 (R): CB 32.540 32.540 29.331 3.209 RESID 512 (R): H 8.019 8.019 8.349 -0.330 RESID 513 (L): N 123.391 123.391 128.993 -5.602 RESID 513 (L): HA 4.516 4.516 4.508 0.008 RESID 513 (L): C 173.815 173.815 175.027 -1.212 RESID 513 (L): CA 53.633 53.633 53.844 -0.212 RESID 513 (L): CB 44.462 44.462 44.555 -0.093 RESID 513 (L): H 8.517 8.517 8.802 -0.285 RESID 514 (D): N 122.790 122.790 123.962 -1.172 RESID 514 (D): HA 4.848 4.848 4.373 0.475 RESID 514 (D): C 176.629 176.629 174.093 2.536 RESID 514 (D): CA 52.123 52.123 52.187 -0.064 RESID 514 (D): CB 41.785 41.785 43.734 -1.949 RESID 514 (D): H 8.688 8.688 8.224 0.464 RESID 515 (E): N 128.436 128.436 119.129 9.307 RESID 515 (E): HA 2.750 2.750 3.691 -0.941 RESID 515 (E): C 176.209 176.209 176.637 -0.428 RESID 515 (E): CA 56.896 56.896 55.500 1.396 RESID 515 (E): CB 30.960 30.960 30.924 0.036 RESID 515 (E): H 8.598 8.598 7.357 1.241 RESID 516 (H): N 110.701 110.701 115.169 -4.468 RESID 516 (H): HA 4.081 4.081 4.668 -0.587 RESID 516 (H): C 175.565 175.565 174.988 0.577 RESID 516 (H): CA 56.858 56.858 55.385 1.474 RESID 516 (H): CB 27.897 27.897 29.957 -2.060 RESID 516 (H): H 8.553 8.553 7.493 1.060 RESID 517 (S): N 112.045 112.045 115.304 -3.259 RESID 517 (S): HA 4.308 4.308 4.511 -0.203 RESID 517 (S): C 177.157 177.157 175.264 1.893 RESID 517 (S): CA 58.186 58.186 58.139 0.047 RESID 517 (S): CB 63.986 63.986 63.870 0.116 RESID 517 (S): H 7.512 7.512 7.811 -0.299 RESID 518 (Q): N 127.884 127.884 123.898 3.986 RESID 518 (Q): HA 4.297 4.297 4.230 0.067 RESID 518 (Q): C 177.235 177.235 176.361 0.874 RESID 518 (Q): CA 58.422 58.422 57.727 0.695 RESID 518 (Q): CB 28.735 28.735 28.374 0.361 RESID 518 (Q): H 9.310 9.310 8.874 0.436 RESID 519 (I): N 111.667 111.667 117.682 -6.015 RESID 519 (I): HA 4.798 4.798 4.082 0.716 RESID 519 (I): C 175.253 175.253 176.586 -1.333 RESID 519 (I): CA 60.200 60.200 61.128 -0.928 RESID 519 (I): CB 38.015 38.015 38.326 -0.311 RESID 519 (I): H 7.921 7.921 7.434 0.487 RESID 520 (F): N 121.682 121.682 122.926 -1.244 RESID 520 (F): HA 4.072 4.072 3.948 0.124 RESID 520 (F): C 175.723 175.723 176.131 -0.408 RESID 520 (F): CA 61.984 61.984 60.726 1.258 RESID 520 (F): CB 39.425 39.425 38.258 1.167 RESID 520 (F): H 7.367 7.367 7.444 -0.077 RESID 521 (A): N 118.619 118.619 122.001 -3.382 RESID 521 (A): HA 3.617 3.617 3.426 0.191 RESID 521 (A): C 180.586 180.586 179.534 1.052 RESID 521 (A): CA 55.880 55.880 55.023 0.857 RESID 521 (A): CB 17.752 17.752 17.892 -0.140 RESID 521 (A): H 8.944 8.944 8.516 0.428 RESID 522 (R): N 119.417 119.417 117.680 1.737 RESID 522 (R): HA 4.070 4.070 4.110 -0.040 RESID 522 (R): C 178.525 178.525 178.144 0.381 RESID 522 (R): CA 58.514 58.514 58.055 0.459 RESID 522 (R): CB 29.929 29.929 29.843 0.086 RESID 522 (R): H 7.688 7.688 8.333 -0.645 RESID 523 (K): N 120.201 120.201 119.464 0.737 RESID 523 (K): HA 3.998 3.998 4.148 -0.150 RESID 523 (K): C 180.766 180.766 178.475 2.291 RESID 523 (K): CA 59.113 59.113 58.134 0.979 RESID 523 (K): CB 31.681 31.681 32.433 -0.752 RESID 523 (K): H 8.144 8.144 7.602 0.542 RESID 524 (V): N 122.946 122.946 120.096 2.850 RESID 524 (V): HA 3.206 3.206 3.928 -0.722 RESID 524 (V): C 177.447 177.447 177.324 0.123 RESID 524 (V): CA 67.707 67.707 64.894 2.813 RESID 524 (V): CB 31.564 31.564 31.303 0.261 RESID 524 (V): H 8.499 8.499 8.269 0.230 RESID 525 (A): N 121.366 121.366 119.474 1.892 RESID 525 (A): HA 4.059 4.059 4.135 -0.076 RESID 525 (A): C 179.495 179.495 177.851 1.644 RESID 525 (A): CA 54.805 54.805 54.123 0.682 RESID 525 (A): CB 17.868 17.868 18.291 -0.423 RESID 525 (A): H 7.531 7.531 7.891 -0.360 RESID 526 (N): N 112.552 112.552 114.659 -2.107 RESID 526 (N): HA 4.485 4.485 4.668 -0.183 RESID 526 (N): C 176.029 176.029 176.704 -0.675 RESID 526 (N): CA 54.791 54.791 55.257 -0.466 RESID 526 (N): CB 39.349 39.349 38.796 0.553 RESID 526 (N): H 7.811 7.811 7.382 0.429 RESID 527 (T): N 116.217 116.217 114.885 1.332 RESID 527 (T): HA 3.811 3.811 3.955 -0.144 RESID 527 (T): C 174.620 174.620 175.282 -0.662 RESID 527 (T): CA 65.862 65.862 63.753 2.109 RESID 527 (T): CB 69.388 69.388 69.351 0.037 RESID 527 (T): H 7.710 7.710 7.459 0.251 RESID 528 (F): N 119.741 119.741 122.609 -2.868 RESID 528 (F): HA 4.222 4.222 4.467 -0.245 RESID 528 (F): C 174.476 174.476 175.235 -0.759 RESID 528 (F): CA 56.401 56.401 57.048 -0.647 RESID 528 (F): CB 37.728 37.728 36.579 1.149 RESID 528 (F): H 7.733 7.733 8.087 -0.354 RESID 529 (K): N 119.379 119.379 121.591 -2.212 RESID 529 (K): HA 4.604 4.604 4.201 0.403 RESID 529 (K): C 176.161 176.161 175.952 0.209 RESID 529 (K): CA 54.778 54.778 56.075 -1.297 RESID 529 (K): CB 32.836 32.836 31.662 1.174 RESID 529 (K): H 7.092 7.092 7.327 -0.235 RESID 530 (P): HA 4.332 4.332 4.344 -0.012 RESID 530 (P): C 178.716 178.716 177.638 1.078 RESID 530 (P): CA 66.015 66.015 65.421 0.594 RESID 530 (P): CB 32.163 32.163 31.645 0.518 RESID 531 (H): N 114.389 114.389 113.866 0.523 RESID 531 (H): HA 4.511 4.511 4.539 -0.028 RESID 531 (H): C 177.418 177.418 175.204 2.214 RESID 531 (H): CA 58.915 58.915 57.397 1.518 RESID 531 (H): CB 28.954 28.954 28.904 0.050 RESID 531 (H): H 8.886 8.886 8.511 0.375 RESID 532 (R): N 120.008 120.008 118.980 1.028 RESID 532 (R): HA 4.275 4.275 4.560 -0.285 RESID 532 (R): C 178.359 178.359 177.865 0.494 RESID 532 (R): CA 57.885 57.885 56.251 1.634 RESID 532 (R): CB 30.175 30.175 31.224 -1.049 RESID 532 (R): H 7.484 7.484 7.187 0.297 RESID 533 (L): N 119.739 119.739 121.796 -2.057 RESID 533 (L): HA 4.155 4.155 4.111 0.044 RESID 533 (L): C 179.339 179.339 179.177 0.162 RESID 533 (L): CA 57.764 57.764 58.459 -0.695 RESID 533 (L): CB 40.910 40.910 40.829 0.081 RESID 533 (L): H 7.914 7.914 8.472 -0.558 RESID 534 (Q): N 118.297 118.297 119.079 -0.782 RESID 534 (Q): HA 4.063 4.063 4.007 0.056 RESID 534 (Q): C 178.342 178.342 178.157 0.185 RESID 534 (Q): CA 58.353 58.353 59.112 -0.759 RESID 534 (Q): CB 28.372 28.372 28.019 0.353 RESID 534 (Q): H 8.500 8.500 8.019 0.481 RESID 535 (A): N 122.656 122.656 120.496 2.160 RESID 535 (A): HA 4.228 4.228 4.241 -0.013 RESID 535 (A): C 180.402 180.402 178.800 1.602 RESID 535 (A): CA 54.676 54.676 53.940 0.736 RESID 535 (A): CB 18.251 18.251 18.349 -0.098 RESID 535 (A): H 7.927 7.927 8.366 -0.439 RESID 536 (R): N 118.026 118.026 116.986 1.040 RESID 536 (R): HA 4.222 4.222 4.315 -0.093 RESID 536 (R): C 178.212 178.212 178.445 -0.233 RESID 536 (R): CA 57.615 57.615 57.643 -0.028 RESID 536 (R): CB 28.892 28.892 30.792 -1.900 RESID 536 (R): H 7.999 7.999 7.962 0.037 RESID 537 (K): N 121.601 121.601 117.555 4.046 RESID 537 (K): HA 3.203 3.203 4.381 -1.178 RESID 537 (K): C 177.673 177.673 177.097 0.576 RESID 537 (K): CA 58.975 58.975 57.185 1.790 RESID 537 (K): CB 32.123 32.123 32.450 -0.327 RESID 537 (K): H 8.030 8.030 8.429 -0.399 RESID 538 (A): N 121.203 121.203 123.010 -1.807 RESID 538 (A): HA 4.118 4.118 4.122 -0.004 RESID 538 (A): C 180.306 180.306 178.669 1.637 RESID 538 (A): CA 54.621 54.621 54.954 -0.333 RESID 538 (A): CB 18.087 18.087 18.000 0.087 RESID 538 (A): H 8.129 8.129 8.167 -0.038 RESID 539 (M): N 117.981 117.981 115.027 2.954 RESID 539 (M): HA 4.247 4.247 4.454 -0.207 RESID 539 (M): C 177.675 177.675 176.865 0.810 RESID 539 (M): CA 57.837 57.837 57.037 0.800 RESID 539 (M): CB 32.607 32.607 33.471 -0.865 RESID 539 (M): H 7.821 7.821 7.683 0.138 RESID 540 (W): N 122.038 122.038 121.534 0.504 RESID 540 (W): HA 4.392 4.392 4.539 -0.147 RESID 540 (W): C 177.624 177.624 177.060 0.564 RESID 540 (W): CA 60.142 60.142 58.336 1.806 RESID 540 (W): CB 28.595 28.595 30.391 -1.796 RESID 540 (W): H 7.884 7.884 8.127 -0.243 RESID 541 (R): N 119.798 119.798 120.943 -1.145 RESID 541 (R): HA 3.493 3.493 4.133 -0.640 RESID 541 (R): C 177.930 177.930 176.886 1.044 RESID 541 (R): CA 58.114 58.114 58.587 -0.472 RESID 541 (R): CB 30.185 30.185 29.731 0.454 RESID 541 (R): H 8.418 8.418 8.462 -0.044 RESID 542 (K): N 119.514 119.514 119.230 0.284 RESID 542 (K): HA 4.062 4.062 4.051 0.011 RESID 542 (K): C 178.340 178.340 177.288 1.052 RESID 542 (K): CA 58.531 58.531 58.781 -0.250 RESID 542 (K): CB 32.362 32.362 31.791 0.571 RESID 542 (K): H 7.761 7.761 8.322 -0.561 RESID 543 (E): N 119.434 119.434 116.680 2.754 RESID 543 (E): HA 4.037 4.037 4.174 -0.137 RESID 543 (E): C 178.129 178.129 177.083 1.046 RESID 543 (E): CA 58.090 58.090 57.366 0.724 RESID 543 (E): CB 29.169 29.169 29.637 -0.468 RESID 543 (E): H 7.951 7.951 7.676 0.275 RESID 544 (Q): N 118.371 118.371 118.558 -0.187 RESID 544 (Q): HA 3.836 3.836 4.136 -0.300 RESID 544 (Q): C 177.303 177.303 176.855 0.448 RESID 544 (Q): CA 57.026 57.026 56.435 0.591 RESID 544 (Q): CB 28.677 28.677 29.075 -0.398 RESID 544 (Q): H 8.034 8.034 7.620 0.414 N HA C CA CB H RESID 388 (S): -1.490 -0.081 -0.648 -0.933 0.281 -0.356 RESID 389 (S): 0.542 -0.100 1.119 0.884 0.115 0.675 RESID 390 (S): 0.349 0.155 -0.276 -0.595 -0.075 0.605 RESID 391 (E): -3.743 -0.162 1.184 0.541 -0.037 -0.022 RESID 392 (Q): 2.630 -0.116 0.283 0.492 -1.365 -0.037 RESID 393 (K): 3.169 -0.262 -1.061 1.041 -0.605 -0.416 RESID 394 (F): -1.996 0.590 0.767 0.146 3.078 -0.106 RESID 395 (Y): -0.297 0.352 0.705 1.849 -1.486 0.560 RESID 396 (N): 1.881 -0.059 1.924 1.506 -1.586 0.079 RESID 397 (F): -4.305 0.832 -1.435 -0.743 1.635 -0.159 RESID 398 (V): -6.717 0.723 -2.135 -3.912 2.620 -0.422 RESID 399 (I): -3.423 0.348 -1.391 -0.749 1.601 0.472 RESID 400 (L): 0.277 0.532 0.831 0.224 0.439 0.681 RESID 401 (H): -6.844 1.116 0.679 -0.429 2.607 -0.007 RESID 402 (A): 3.436 -0.055 4.764 0.571 -1.558 0.951 RESID 403 (R): 12.862 -0.202 1.434 2.957 -1.409 1.515 RESID 404 (A): -1.655 -0.239 0.928 1.202 0.164 0.604 RESID 405 (D): -5.883 0.278 1.136 0.002 1.832 -0.595 RESID 406 (E): 0.878 -0.658 -0.898 0.356 -0.111 -0.459 RESID 407 (H): -4.211 0.048 0.120 0.552 -0.502 0.199 RESID 408 (I): 0.727 0.218 -0.715 0.907 1.272 -0.556 RESID 409 (A): -0.414 -0.220 -1.071 0.801 -0.093 0.221 RESID 410 (L): -1.731 -0.053 -0.365 0.627 -0.027 -0.354 RESID 411 (R): 2.612 -0.162 1.549 1.213 -1.290 -0.641 RESID 412 (V): -0.304 -0.612 -0.320 1.959 -0.952 0.690 RESID 413 (R): 0.704 -0.336 -1.683 0.944 0.279 0.046 RESID 414 (E): -1.728 -0.102 0.665 0.414 -0.229 0.190 RESID 415 (K): 2.615 0.160 -1.360 0.417 0.961 0.792 RESID 416 (L): -1.188 -0.032 0.684 0.184 -0.156 -0.179 RESID 417 (E): 0.068 0.137 3.034 0.102 -0.444 -0.090 RESID 418 (A): 3.352 0.098 0.298 0.281 -0.762 0.377 RESID 419 (L): 1.697 0.337 -1.423 -1.733 -0.502 -0.041 RESID 420 (G): 2.009 ----- -0.158 0.093 ----- -0.248 RESID 421 (V): -0.809 0.436 ----- -2.371 -1.440 -0.026 RESID 422 (P): ----- -0.141 -0.828 0.147 0.092 ----- RESID 423 (D): -6.394 -0.150 -2.277 -0.863 -1.947 0.317 RESID 424 (G): -2.011 ----- 1.183 -2.055 ----- 0.202 RESID 425 (A): -4.083 0.297 1.795 -1.031 2.965 0.329 RESID 426 (T): -1.948 0.418 -0.014 -0.624 -1.143 0.363 RESID 427 (F): -2.325 -0.307 -1.851 2.746 -0.346 1.001 RESID 428 (C): 4.521 -1.200 -0.661 1.250 -3.227 -0.363 RESID 429 (E): 7.023 -0.049 -0.702 1.354 -0.572 0.007 RESID 430 (D): 1.637 0.058 -0.118 0.228 1.517 -0.431 RESID 431 (F): -5.032 0.285 -0.218 -0.614 1.009 -0.415 RESID 432 (Q): 3.242 0.427 1.212 -1.086 2.982 -0.340 RESID 433 (V): 7.124 -0.250 -1.205 2.066 0.511 0.418 RESID 434 (H): 3.600 0.459 -0.527 -1.994 0.168 0.200 RESID 435 (G): 2.262 ----- -0.769 -0.182 ----- 0.544 RESID 436 (R): -0.822 -0.236 1.013 1.733 -0.416 -0.711 RESID 437 (G): 0.930 ----- -0.295 0.146 ----- 0.647 RESID 438 (E): 0.607 0.150 -0.479 -1.188 0.407 -0.422 RESID 439 (L): 4.735 -0.204 0.274 1.037 -0.096 0.442 RESID 440 (S): 0.530 -0.190 -1.245 0.752 0.720 0.452 RESID 441 (C): ----- -0.304 ----- -7.152 ----- ----- RESID 442 (L): ----- 0.026 -0.887 -0.124 -0.037 ----- RESID 443 (Q): 1.711 -0.387 -1.025 1.088 0.755 0.426 RESID 444 (D): -1.168 -0.006 0.654 1.345 0.704 -1.013 RESID 445 (A): -0.583 -0.648 0.506 0.709 -2.227 -0.507 RESID 446 (I): 0.924 -0.513 2.978 2.041 -1.312 0.727 RESID 447 (D): 0.385 -0.197 2.138 0.850 -2.279 0.722 RESID 448 (H): -4.545 -0.333 -1.709 0.304 -2.051 -0.131 RESID 449 (S): -3.647 0.185 -0.055 -0.813 1.778 -0.900 RESID 450 (A): -6.969 0.345 0.596 -0.227 -0.321 -0.986 RESID 451 (F): -0.057 0.390 -0.287 0.908 1.635 -0.640 RESID 452 (I): 1.254 0.345 -0.975 -1.205 1.421 -0.000 RESID 453 (I): -1.213 0.227 -0.137 -1.006 -0.929 1.293 RESID 454 (L): -2.863 -0.076 -2.169 0.173 1.381 -0.551 RESID 455 (L): -2.348 0.175 -2.342 0.320 -0.158 -1.207 RESID 456 (L): -1.110 -0.461 -1.465 1.155 1.342 -0.315 RESID 457 (T): 0.239 -0.117 0.261 -0.151 1.216 -0.977 RESID 458 (S): -4.015 0.100 -0.249 -0.148 0.200 0.071 RESID 459 (N): -2.518 -0.048 0.317 -0.324 0.213 0.945 RESID 460 (F): 4.419 -0.202 0.101 1.328 -0.405 -0.232 RESID 461 (D): ----- -0.067 -0.118 -0.766 -2.990 ----- RESID 462 (C): 3.293 -0.108 -0.717 -0.761 -0.757 -0.219 RESID 463 (R): 0.293 0.077 1.235 0.699 0.921 0.047 RESID 464 (L): 0.613 0.505 0.799 0.220 1.124 0.193 RESID 465 (S): -0.342 -0.016 -0.080 1.350 0.069 0.010 RESID 466 (L): -2.645 -0.286 0.247 0.812 0.232 1.210 RESID 467 (H): 0.081 0.170 -0.790 1.092 -0.168 -0.114 RESID 468 (Q): -0.623 -0.291 1.123 0.653 -0.694 -0.165 RESID 469 (V): 0.002 -0.141 -0.149 0.766 0.071 1.116 RESID 470 (N): 0.434 0.042 0.724 0.126 -0.467 0.028 RESID 471 (Q): -1.040 0.015 0.176 0.070 0.217 0.362 RESID 472 (A): -0.182 0.221 0.252 -0.547 0.074 -0.055 RESID 473 (M): -1.577 0.199 -1.768 -1.103 0.331 -0.045 RESID 474 (M): 0.081 0.177 -0.593 -1.136 0.790 -0.255 RESID 475 (S): -1.574 0.006 -0.741 -0.131 -0.166 -0.429 RESID 476 (N): 0.396 -0.120 1.208 0.049 0.001 -0.395 RESID 477 (L): -0.787 -0.365 0.378 0.900 -0.529 0.206 RESID 478 (T): -3.116 0.146 -0.520 -1.650 0.846 -0.026 RESID 479 (R): 2.387 -0.232 -1.105 -1.300 -0.291 -0.204 RESID 480 (Q): 4.263 -0.023 -0.505 0.735 -0.911 0.287 RESID 481 (G): -2.413 ----- -0.979 -1.177 ----- 0.523 RESID 482 (S): -0.030 0.092 ----- 1.517 -0.420 -0.038 RESID 483 (P): ----- -0.182 0.489 0.787 -0.012 ----- RESID 484 (D): 1.320 0.041 -0.305 0.940 0.137 0.012 RESID 485 (C): -6.204 -0.057 -0.892 -0.082 2.322 0.041 RESID 486 (V): 1.006 0.110 0.057 0.422 -3.318 0.434 RESID 487 (I): 2.813 0.285 ----- -0.422 1.412 0.153 RESID 488 (P): ----- -0.244 -2.314 0.596 2.453 ----- RESID 489 (F): 2.264 0.714 -1.432 -2.213 2.713 0.818 RESID 490 (L): 8.720 0.210 -0.819 -0.585 -0.809 0.914 RESID 491 (P): ----- 0.635 -0.196 -0.306 -0.582 ----- RESID 492 (L): -4.571 -1.278 -0.245 -0.378 1.258 -0.469 RESID 493 (E): -2.126 -0.243 0.588 1.683 -0.233 1.661 RESID 494 (S): 2.660 -0.178 -0.352 -0.625 -0.995 0.074 RESID 495 (S): 2.256 -0.100 ----- -0.352 -0.573 0.512 RESID 496 (P): ----- -0.377 -0.401 0.012 -0.351 ----- RESID 497 (A): -3.194 0.129 0.031 -0.912 0.110 -0.224 RESID 498 (Q): -1.066 0.053 0.131 -0.126 1.254 -0.552 RESID 499 (L): 0.663 -0.032 0.196 0.407 -1.280 -0.195 RESID 500 (S): 2.564 0.004 0.519 0.172 -0.174 0.051 RESID 501 (S): 2.808 -0.064 1.085 1.212 0.017 0.207 RESID 502 (D): -2.292 -0.156 -0.203 -0.540 -0.308 0.772 RESID 503 (T): 0.175 -0.053 -0.466 -0.096 -0.445 0.097 RESID 504 (A): -0.368 -0.307 1.516 0.708 -0.491 0.631 RESID 505 (S): -1.276 -0.078 0.857 0.253 -0.173 0.116 RESID 506 (L): 1.745 -0.015 0.384 -0.431 -0.216 -0.418 RESID 507 (L): 0.448 -0.384 0.655 0.816 -0.425 0.032 RESID 508 (S): -1.491 0.011 0.178 0.882 0.673 -0.018 RESID 509 (G): -2.880 ----- -0.422 0.435 ----- 0.641 RESID 510 (L): -2.097 0.654 0.202 -1.890 0.490 -0.393 RESID 511 (V): 4.994 -0.311 -0.559 2.356 -0.358 0.490 RESID 512 (R): -4.618 0.650 0.825 -1.454 3.209 -0.330 RESID 513 (L): -5.602 0.008 -1.212 -0.212 -0.093 -0.285 RESID 514 (D): -1.172 0.475 2.536 -0.064 -1.949 0.464 RESID 515 (E): 9.307 -0.941 -0.428 1.396 0.036 1.241 RESID 516 (H): -4.468 -0.587 0.577 1.474 -2.060 1.060 RESID 517 (S): -3.259 -0.203 1.893 0.047 0.116 -0.299 RESID 518 (Q): 3.986 0.067 0.874 0.695 0.361 0.436 RESID 519 (I): -6.015 0.716 -1.333 -0.928 -0.311 0.487 RESID 520 (F): -1.244 0.124 -0.408 1.258 1.167 -0.077 RESID 521 (A): -3.382 0.191 1.052 0.857 -0.140 0.428 RESID 522 (R): 1.737 -0.040 0.381 0.459 0.086 -0.645 RESID 523 (K): 0.737 -0.150 2.291 0.979 -0.752 0.542 RESID 524 (V): 2.850 -0.722 0.123 2.813 0.261 0.230 RESID 525 (A): 1.892 -0.076 1.644 0.682 -0.423 -0.360 RESID 526 (N): -2.107 -0.183 -0.675 -0.466 0.553 0.429 RESID 527 (T): 1.332 -0.144 -0.662 2.109 0.037 0.251 RESID 528 (F): -2.868 -0.245 -0.759 -0.647 1.149 -0.354 RESID 529 (K): -2.212 0.403 0.209 -1.297 1.174 -0.235 RESID 530 (P): ----- -0.012 1.078 0.594 0.518 ----- RESID 531 (H): 0.523 -0.028 2.214 1.518 0.050 0.375 RESID 532 (R): 1.028 -0.285 0.494 1.634 -1.049 0.297 RESID 533 (L): -2.057 0.044 0.162 -0.695 0.081 -0.558 RESID 534 (Q): -0.782 0.056 0.185 -0.759 0.353 0.481 RESID 535 (A): 2.160 -0.013 1.602 0.736 -0.098 -0.439 RESID 536 (R): 1.040 -0.093 -0.233 -0.028 -1.900 0.037 RESID 537 (K): 4.046 -1.178 0.576 1.790 -0.327 -0.399 RESID 538 (A): -1.807 -0.004 1.637 -0.333 0.087 -0.038 RESID 539 (M): 2.954 -0.207 0.810 0.800 -0.865 0.138 RESID 540 (W): 0.504 -0.147 0.564 1.806 -1.796 -0.243 RESID 541 (R): -1.145 -0.640 1.044 -0.472 0.454 -0.044 RESID 542 (K): 0.284 0.011 1.052 -0.250 0.571 -0.561 RESID 543 (E): 2.754 -0.137 1.046 0.724 -0.468 0.275 RESID 544 (Q): -0.187 -0.300 0.448 0.591 -0.398 0.414 DATA CS_STAT_INFO N RMS: 3.162 ppm Count: 149 Average Difference: 0.106 +/- 3.171 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 164 Average Difference: 0.014 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 153 Average Difference: -0.085 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 158 Average Difference: -0.180 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 151 Average Difference: -0.021 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 149 Average Difference: -0.089 +/- 0.519 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 122.145 2.001 RESID 387 (E): HA 4.439 4.439 4.612 -0.173 RESID 387 (E): C 176.100 176.100 176.515 -0.415 RESID 387 (E): CA 56.420 56.420 56.328 0.092 RESID 387 (E): CB 30.366 30.366 30.880 -0.514 RESID 387 (E): H 8.902 8.902 8.563 0.339 RESID 388 (S): N 117.607 117.607 119.532 -1.925 RESID 388 (S): HA 4.503 4.503 4.507 -0.004 RESID 388 (S): C 174.684 174.684 174.011 0.673 RESID 388 (S): CA 58.374 58.374 58.245 0.129 RESID 388 (S): CB 63.849 63.849 62.705 1.144 RESID 388 (S): H 8.613 8.613 8.512 0.101 RESID 389 (S): N 117.752 117.752 116.995 0.757 RESID 389 (S): HA 4.511 4.511 4.107 0.404 RESID 389 (S): C 174.805 174.805 174.012 0.793 RESID 389 (S): CA 58.504 58.504 59.393 -0.889 RESID 389 (S): CB 63.758 63.758 62.607 1.151 RESID 389 (S): H 8.508 8.508 8.454 0.054 RESID 390 (S): N 117.479 117.479 114.650 2.829 RESID 390 (S): HA 4.469 4.469 4.584 -0.115 RESID 390 (S): C 174.484 174.484 174.672 -0.188 RESID 390 (S): CA 58.619 58.619 58.097 0.522 RESID 390 (S): CB 63.764 63.764 63.269 0.495 RESID 390 (S): H 8.398 8.398 8.230 0.168 RESID 391 (E): N 122.274 122.274 119.829 2.445 RESID 391 (E): HA 4.309 4.309 4.404 -0.095 RESID 391 (E): C 176.260 176.260 175.195 1.065 RESID 391 (E): CA 56.530 56.530 55.831 0.699 RESID 391 (E): CB 30.322 30.322 30.355 -0.033 RESID 391 (E): H 8.305 8.305 7.801 0.504 RESID 392 (Q): N 121.310 121.310 120.051 1.259 RESID 392 (Q): HA 4.315 4.315 4.505 -0.190 RESID 392 (Q): C 175.092 175.092 175.615 -0.523 RESID 392 (Q): CA 55.606 55.606 55.317 0.289 RESID 392 (Q): CB 29.730 29.730 30.377 -0.647 RESID 392 (Q): H 8.355 8.355 8.571 -0.216 RESID 393 (K): N 123.136 123.136 123.286 -0.150 RESID 393 (K): HA 4.156 4.156 4.310 -0.154 RESID 393 (K): C 173.491 173.491 175.477 -1.986 RESID 393 (K): CA 55.798 55.798 57.120 -1.322 RESID 393 (K): CB 33.717 33.717 33.088 0.629 RESID 393 (K): H 8.124 8.124 8.594 -0.470 RESID 394 (F): N 121.590 121.590 121.030 0.560 RESID 394 (F): HA 4.305 4.305 3.790 0.515 RESID 394 (F): C 174.274 174.274 173.828 0.446 RESID 394 (F): CA 56.506 56.506 55.851 0.655 RESID 394 (F): CB 41.095 41.095 39.381 1.714 RESID 394 (F): H 7.698 7.698 8.056 -0.358 RESID 395 (Y): N 125.520 125.520 122.327 3.193 RESID 395 (Y): HA 4.599 4.599 4.217 0.382 RESID 395 (Y): C 175.771 175.771 175.754 0.017 RESID 395 (Y): CA 56.834 56.834 54.383 2.451 RESID 395 (Y): CB 39.240 39.240 39.807 -0.567 RESID 395 (Y): H 8.392 8.392 7.364 1.028 RESID 396 (N): N 119.959 119.959 117.687 2.272 RESID 396 (N): HA 4.844 4.844 4.860 -0.016 RESID 396 (N): C 175.695 175.695 173.687 2.008 RESID 396 (N): CA 55.267 55.267 53.506 1.761 RESID 396 (N): CB 38.726 38.726 40.422 -1.696 RESID 396 (N): H 8.698 8.698 8.554 0.144 RESID 397 (F): N 108.003 108.003 111.883 -3.880 RESID 397 (F): HA 5.835 5.835 5.028 0.807 RESID 397 (F): C 171.769 171.769 173.338 -1.569 RESID 397 (F): CA 55.640 55.640 56.214 -0.574 RESID 397 (F): CB 41.175 41.175 39.423 1.752 RESID 397 (F): H 6.945 6.945 7.227 -0.282 RESID 398 (V): N 116.859 116.859 123.160 -6.301 RESID 398 (V): HA 4.632 4.632 4.101 0.531 RESID 398 (V): C 173.392 173.392 174.781 -1.389 RESID 398 (V): CA 58.524 58.524 61.742 -3.219 RESID 398 (V): CB 34.191 34.191 32.304 1.887 RESID 398 (V): H 8.248 8.248 8.995 -0.747 RESID 399 (I): N 126.593 126.593 130.353 -3.760 RESID 399 (I): HA 4.669 4.669 4.557 0.112 RESID 399 (I): C 174.745 174.745 175.454 -0.709 RESID 399 (I): CA 60.413 60.413 60.701 -0.288 RESID 399 (I): CB 39.068 39.068 38.528 0.540 RESID 399 (I): H 8.813 8.813 8.069 0.744 RESID 400 (L): N 131.458 131.458 129.719 1.739 RESID 400 (L): HA 5.461 5.461 4.632 0.829 RESID 400 (L): C 175.546 175.546 175.529 0.017 RESID 400 (L): CA 54.141 54.141 52.830 1.311 RESID 400 (L): CB 42.434 42.434 39.855 2.579 RESID 400 (L): H 9.646 9.646 8.652 0.994 RESID 401 (H): N 115.280 115.280 119.199 -3.919 RESID 401 (H): HA 5.315 5.315 4.339 0.976 RESID 401 (H): C 173.824 173.824 173.388 0.436 RESID 401 (H): CA 53.036 53.036 53.309 -0.273 RESID 401 (H): CB 34.520 34.520 32.237 2.283 RESID 401 (H): H 7.941 7.941 7.257 0.684 RESID 402 (A): N 124.127 124.127 121.884 2.243 RESID 402 (A): HA 4.716 4.716 4.383 0.333 RESID 402 (A): C 181.612 181.612 176.812 4.800 RESID 402 (A): CA 51.171 51.171 51.472 -0.301 RESID 402 (A): CB 19.500 19.500 20.141 -0.641 RESID 402 (A): H 9.537 9.537 8.624 0.913 RESID 403 (R): N 131.985 131.985 118.912 13.073 RESID 403 (R): HA 4.060 4.060 4.206 -0.146 RESID 403 (R): C 178.742 178.742 176.671 2.071 RESID 403 (R): CA 60.863 60.863 57.915 2.948 RESID 403 (R): CB 29.463 29.463 30.452 -0.989 RESID 403 (R): H 10.351 10.351 8.853 1.498 RESID 404 (A): N 119.191 119.191 119.683 -0.492 RESID 404 (A): HA 4.234 4.234 4.546 -0.312 RESID 404 (A): C 177.719 177.719 176.310 1.409 RESID 404 (A): CA 54.034 54.034 52.213 1.821 RESID 404 (A): CB 18.781 18.781 18.451 0.330 RESID 404 (A): H 8.993 8.993 8.072 0.921 RESID 405 (D): N 113.590 113.590 119.062 -5.472 RESID 405 (D): HA 4.993 4.993 4.759 0.234 RESID 405 (D): C 176.722 176.722 176.002 0.720 RESID 405 (D): CA 53.385 53.385 53.817 -0.432 RESID 405 (D): CB 42.861 42.861 40.526 2.335 RESID 405 (D): H 7.682 7.682 8.417 -0.735 RESID 406 (E): N 122.708 122.708 121.526 1.182 RESID 406 (E): HA 3.070 3.070 3.503 -0.433 RESID 406 (E): C 176.516 176.516 177.411 -0.895 RESID 406 (E): CA 60.631 60.631 60.401 0.230 RESID 406 (E): CB 29.773 29.773 29.852 -0.079 RESID 406 (E): H 7.718 7.718 8.380 -0.662 RESID 407 (H): N 114.383 114.383 118.159 -3.776 RESID 407 (H): HA 4.240 4.240 4.216 0.024 RESID 407 (H): C 177.423 177.423 177.382 0.041 RESID 407 (H): CA 59.169 59.169 58.522 0.647 RESID 407 (H): CB 27.784 27.784 28.342 -0.558 RESID 407 (H): H 8.968 8.968 8.780 0.188 RESID 408 (I): N 120.740 120.740 119.979 0.761 RESID 408 (I): HA 3.497 3.497 3.378 0.119 RESID 408 (I): C 176.712 176.712 177.844 -1.132 RESID 408 (I): CA 64.645 64.645 63.798 0.846 RESID 408 (I): CB 38.068 38.068 36.855 1.213 RESID 408 (I): H 6.892 6.892 7.396 -0.504 RESID 409 (A): N 120.791 120.791 122.257 -1.466 RESID 409 (A): HA 3.476 3.476 3.755 -0.279 RESID 409 (A): C 178.342 178.342 179.147 -0.805 RESID 409 (A): CA 55.587 55.587 54.756 0.831 RESID 409 (A): CB 17.885 17.885 17.788 0.097 RESID 409 (A): H 7.699 7.699 7.743 -0.044 RESID 410 (L): N 115.828 115.828 118.574 -2.746 RESID 410 (L): HA 3.834 3.834 3.850 -0.016 RESID 410 (L): C 178.629 178.629 178.947 -0.318 RESID 410 (L): CA 57.982 57.982 58.225 -0.243 RESID 410 (L): CB 41.298 41.298 41.014 0.284 RESID 410 (L): H 7.881 7.881 8.177 -0.296 RESID 411 (R): N 121.230 121.230 119.247 1.983 RESID 411 (R): HA 3.942 3.942 4.110 -0.168 RESID 411 (R): C 179.847 179.847 178.305 1.542 RESID 411 (R): CA 59.838 59.838 58.953 0.885 RESID 411 (R): CB 28.825 28.825 29.854 -1.029 RESID 411 (R): H 7.399 7.399 7.755 -0.356 RESID 412 (V): N 120.426 120.426 120.807 -0.381 RESID 412 (V): HA 3.306 3.306 3.789 -0.483 RESID 412 (V): C 176.961 176.961 177.751 -0.790 RESID 412 (V): CA 67.037 67.037 65.478 1.559 RESID 412 (V): CB 31.334 31.334 31.182 0.152 RESID 412 (V): H 8.680 8.680 8.222 0.458 RESID 413 (R): N 120.592 120.592 118.808 1.784 RESID 413 (R): HA 3.837 3.837 4.139 -0.302 RESID 413 (R): C 177.859 177.859 179.681 -1.822 RESID 413 (R): CA 60.723 60.723 59.533 1.190 RESID 413 (R): CB 29.767 29.767 29.453 0.314 RESID 413 (R): H 8.419 8.419 8.271 0.148 RESID 414 (E): N 116.197 116.197 118.553 -2.356 RESID 414 (E): HA 4.001 4.001 4.139 -0.138 RESID 414 (E): C 178.769 178.769 178.538 0.231 RESID 414 (E): CA 59.263 59.263 58.319 0.944 RESID 414 (E): CB 29.323 29.323 29.311 0.012 RESID 414 (E): H 7.851 7.851 7.639 0.212 RESID 415 (K): N 122.677 122.677 120.076 2.601 RESID 415 (K): HA 4.190 4.190 4.017 0.173 RESID 415 (K): C 178.257 178.257 179.487 -1.230 RESID 415 (K): CA 59.027 59.027 58.734 0.293 RESID 415 (K): CB 32.981 32.981 32.183 0.798 RESID 415 (K): H 8.252 8.252 7.506 0.746 RESID 416 (L): N 118.059 118.059 118.769 -0.710 RESID 416 (L): HA 3.821 3.821 3.754 0.067 RESID 416 (L): C 179.178 179.178 178.512 0.666 RESID 416 (L): CA 58.437 58.437 58.523 -0.086 RESID 416 (L): CB 41.014 41.014 41.071 -0.057 RESID 416 (L): H 8.532 8.532 8.728 -0.196 RESID 417 (E): N 118.026 118.026 118.259 -0.233 RESID 417 (E): HA 4.326 4.326 4.152 0.174 RESID 417 (E): C 181.541 181.541 178.696 2.845 RESID 417 (E): CA 59.090 59.090 59.059 0.031 RESID 417 (E): CB 28.687 28.687 29.117 -0.430 RESID 417 (E): H 8.027 8.027 8.069 -0.042 RESID 418 (A): N 124.542 124.542 120.943 3.599 RESID 418 (A): HA 4.220 4.220 4.077 0.143 RESID 418 (A): C 179.875 179.875 179.737 0.138 RESID 418 (A): CA 54.715 54.715 54.540 0.175 RESID 418 (A): CB 17.771 17.771 18.412 -0.641 RESID 418 (A): H 8.332 8.332 8.070 0.262 RESID 419 (L): N 118.734 118.734 116.841 1.893 RESID 419 (L): HA 4.334 4.334 3.993 0.341 RESID 419 (L): C 176.606 176.606 178.034 -1.428 RESID 419 (L): CA 55.011 55.011 56.797 -1.786 RESID 419 (L): CB 41.788 41.788 42.315 -0.527 RESID 419 (L): H 7.810 7.810 7.866 -0.056 RESID 420 (G): N 105.310 105.310 103.670 1.640 RESID 420 (G): C 173.651 173.651 173.600 0.051 RESID 420 (G): CA 45.299 45.299 45.224 0.075 RESID 420 (G): H 7.686 7.686 7.823 -0.137 RESID 421 (V): N 123.290 123.290 123.412 -0.122 RESID 421 (V): HA 4.430 4.430 3.931 0.499 RESID 421 (V): CA 59.185 59.185 61.618 -2.433 RESID 421 (V): CB 30.438 30.438 32.353 -1.915 RESID 421 (V): H 8.047 8.047 8.111 -0.064 RESID 422 (P): HA 4.546 4.546 4.542 0.004 RESID 422 (P): C 176.327 176.327 177.000 -0.673 RESID 422 (P): CA 62.616 62.616 62.531 0.085 RESID 422 (P): CB 33.257 33.257 32.990 0.267 RESID 423 (D): N 112.147 112.147 118.172 -6.025 RESID 423 (D): HA 4.371 4.371 4.439 -0.068 RESID 423 (D): C 175.129 175.129 177.229 -2.100 RESID 423 (D): CA 55.186 55.186 56.058 -0.872 RESID 423 (D): CB 38.969 38.969 40.641 -1.672 RESID 423 (D): H 8.587 8.587 8.618 -0.031 RESID 424 (G): N 106.024 106.024 109.496 -3.472 RESID 424 (G): C 173.482 173.482 172.206 1.276 RESID 424 (G): CA 42.862 42.862 44.863 -2.001 RESID 424 (G): H 8.351 8.351 8.022 0.329 RESID 425 (A): N 118.974 118.974 121.104 -2.130 RESID 425 (A): HA 4.432 4.432 4.034 0.398 RESID 425 (A): C 176.170 176.170 174.486 1.684 RESID 425 (A): CA 50.699 50.699 51.462 -0.763 RESID 425 (A): CB 21.805 21.805 19.036 2.769 RESID 425 (A): H 7.132 7.132 6.725 0.407 RESID 426 (T): N 109.481 109.481 110.994 -1.513 RESID 426 (T): HA 5.010 5.010 4.674 0.336 RESID 426 (T): C 172.577 172.577 172.884 -0.307 RESID 426 (T): CA 60.184 60.184 61.205 -1.021 RESID 426 (T): CB 70.135 70.135 70.150 -0.015 RESID 426 (T): H 8.235 8.235 7.930 0.305 RESID 427 (F): N 120.512 120.512 128.021 -7.509 RESID 427 (F): HA 4.470 4.470 4.787 -0.317 RESID 427 (F): C 171.194 171.194 174.388 -3.194 RESID 427 (F): CA 58.832 58.832 54.792 4.040 RESID 427 (F): CB 42.270 42.270 39.177 3.093 RESID 427 (F): H 9.062 9.062 8.526 0.536 RESID 428 (C): N 127.207 127.207 127.166 0.041 RESID 428 (C): HA 3.662 3.662 4.603 -0.941 RESID 428 (C): C 173.340 173.340 173.789 -0.449 RESID 428 (C): CA 56.585 56.585 58.710 -2.125 RESID 428 (C): CB 27.599 27.599 29.537 -1.938 RESID 428 (C): H 7.581 7.581 8.411 -0.830 RESID 429 (E): N 127.820 127.820 119.664 8.156 RESID 429 (E): HA 4.118 4.118 4.677 -0.559 RESID 429 (E): C 174.812 174.812 174.655 0.157 RESID 429 (E): CA 56.700 56.700 54.526 2.174 RESID 429 (E): CB 29.864 29.864 32.328 -2.464 RESID 429 (E): H 8.567 8.567 8.078 0.489 RESID 430 (D): N 119.497 119.497 118.778 0.719 RESID 430 (D): HA 4.537 4.537 4.900 -0.363 RESID 430 (D): C 175.805 175.805 175.433 0.372 RESID 430 (D): CA 53.841 53.841 53.654 0.188 RESID 430 (D): CB 41.126 41.126 43.159 -2.033 RESID 430 (D): H 8.105 8.105 8.955 -0.850 RESID 431 (F): N 119.730 119.730 123.844 -4.114 RESID 431 (F): HA 4.534 4.534 4.282 0.252 RESID 431 (F): C 174.990 174.990 175.477 -0.487 RESID 431 (F): CA 57.977 57.977 59.852 -1.875 RESID 431 (F): CB 39.428 39.428 39.785 -0.357 RESID 431 (F): H 7.766 7.766 8.798 -1.032 RESID 432 (Q): N 120.736 120.736 118.112 2.624 RESID 432 (Q): HA 4.277 4.277 4.127 0.150 RESID 432 (Q): C 175.457 175.457 176.035 -0.578 RESID 432 (Q): CA 55.952 55.952 56.686 -0.734 RESID 432 (Q): CB 29.511 29.511 28.416 1.095 RESID 432 (Q): H 8.176 8.176 8.248 -0.072 RESID 433 (V): N 120.168 120.168 115.941 4.227 RESID 433 (V): HA 4.023 4.023 4.268 -0.245 RESID 433 (V): C 175.658 175.658 175.902 -0.244 RESID 433 (V): CA 62.211 62.211 60.397 1.814 RESID 433 (V): CB 32.768 32.768 33.275 -0.507 RESID 433 (V): H 7.872 7.872 7.343 0.529 RESID 434 (H): N 122.265 122.265 119.021 3.244 RESID 434 (H): HA 4.768 4.768 4.309 0.459 RESID 434 (H): C 174.796 174.796 175.693 -0.897 RESID 434 (H): CA 55.152 55.152 57.125 -1.973 RESID 434 (H): CB 29.481 29.481 29.625 -0.143 RESID 434 (H): H 8.643 8.643 8.145 0.498 RESID 435 (G): N 110.149 110.149 107.879 2.270 RESID 435 (G): C 173.889 173.889 173.899 -0.010 RESID 435 (G): CA 45.142 45.142 44.759 0.383 RESID 435 (G): H 8.512 8.512 7.783 0.729 RESID 436 (R): N 120.632 120.632 118.710 1.922 RESID 436 (R): HA 4.335 4.335 4.512 -0.177 RESID 436 (R): C 177.201 177.201 175.589 1.612 RESID 436 (R): CA 56.625 56.625 55.224 1.401 RESID 436 (R): CB 30.504 30.504 31.523 -1.019 RESID 436 (R): H 8.427 8.427 8.274 0.153 RESID 437 (G): N 110.952 110.952 107.858 3.094 RESID 437 (G): C 174.365 174.365 174.092 0.273 RESID 437 (G): CA 45.410 45.410 45.162 0.248 RESID 437 (G): H 8.701 8.701 7.814 0.887 RESID 438 (E): N 120.045 120.045 123.618 -3.573 RESID 438 (E): HA 4.304 4.304 4.107 0.197 RESID 438 (E): C 176.796 176.796 177.397 -0.601 RESID 438 (E): CA 57.056 57.056 58.506 -1.450 RESID 438 (E): CB 30.216 30.216 30.258 -0.042 RESID 438 (E): H 8.247 8.247 8.738 -0.491 RESID 439 (L): N 120.676 120.676 115.403 5.273 RESID 439 (L): HA 4.421 4.421 4.385 0.036 RESID 439 (L): C 177.683 177.683 175.823 1.860 RESID 439 (L): CA 54.883 54.883 54.118 0.765 RESID 439 (L): CB 42.792 42.792 40.680 2.112 RESID 439 (L): H 8.301 8.301 7.842 0.459 RESID 440 (S): N 116.137 116.137 113.295 2.842 RESID 440 (S): HA 4.330 4.330 4.159 0.171 RESID 440 (S): C 174.741 174.741 173.743 0.998 RESID 440 (S): CA 60.261 60.261 59.249 1.012 RESID 440 (S): CB 64.570 64.570 62.448 2.122 RESID 440 (S): H 9.072 9.072 8.194 0.878 RESID 441 (C): HA 3.796 3.796 4.391 -0.595 RESID 441 (C): CA 55.121 55.121 58.290 -3.169 RESID 442 (L): HA 3.204 3.204 4.020 -0.816 RESID 442 (L): C 177.954 177.954 178.143 -0.189 RESID 442 (L): CA 57.904 57.904 57.283 0.621 RESID 442 (L): CB 41.028 41.028 42.676 -1.648 RESID 443 (Q): N 118.090 118.090 117.818 0.272 RESID 443 (Q): HA 3.545 3.545 4.151 -0.606 RESID 443 (Q): C 177.125 177.125 176.565 0.560 RESID 443 (Q): CA 59.295 59.295 58.320 0.975 RESID 443 (Q): CB 28.633 28.633 27.893 0.740 RESID 443 (Q): H 8.701 8.701 8.398 0.303 RESID 444 (D): N 117.663 117.663 118.924 -1.261 RESID 444 (D): HA 4.385 4.385 4.563 -0.178 RESID 444 (D): C 178.250 178.250 176.749 1.501 RESID 444 (D): CA 57.248 57.248 55.639 1.609 RESID 444 (D): CB 41.193 41.193 40.692 0.501 RESID 444 (D): H 7.381 7.381 8.388 -1.007 RESID 445 (A): N 120.878 120.878 121.115 -0.237 RESID 445 (A): HA 3.790 3.790 4.235 -0.445 RESID 445 (A): C 178.530 178.530 178.127 0.403 RESID 445 (A): CA 55.093 55.093 54.352 0.741 RESID 445 (A): CB 17.210 17.210 18.983 -1.773 RESID 445 (A): H 7.408 7.408 7.501 -0.093 RESID 446 (I): N 117.251 117.251 116.524 0.727 RESID 446 (I): HA 3.580 3.580 3.924 -0.344 RESID 446 (I): C 178.093 178.093 176.272 1.821 RESID 446 (I): CA 63.818 63.818 63.489 0.329 RESID 446 (I): CB 37.530 37.530 38.844 -1.314 RESID 446 (I): H 7.985 7.985 7.261 0.724 RESID 447 (D): N 118.338 118.338 118.697 -0.359 RESID 447 (D): HA 4.395 4.395 4.514 -0.119 RESID 447 (D): C 177.383 177.383 176.097 1.286 RESID 447 (D): CA 56.603 56.603 54.697 1.906 RESID 447 (D): CB 40.505 40.505 41.955 -1.450 RESID 447 (D): H 8.539 8.539 7.628 0.911 RESID 448 (H): N 112.392 112.392 117.910 -5.518 RESID 448 (H): HA 4.630 4.630 4.519 0.111 RESID 448 (H): C 171.362 171.362 173.643 -2.281 RESID 448 (H): CA 55.707 55.707 55.840 -0.133 RESID 448 (H): CB 28.505 28.505 30.323 -1.818 RESID 448 (H): H 7.422 7.422 8.070 -0.648 RESID 449 (S): N 111.448 111.448 111.572 -0.124 RESID 449 (S): HA 5.221 5.221 5.233 -0.012 RESID 449 (S): C 174.161 174.161 173.394 0.767 RESID 449 (S): CA 56.680 56.680 56.079 0.601 RESID 449 (S): CB 66.508 66.508 65.729 0.779 RESID 449 (S): H 6.954 6.954 7.479 -0.525 RESID 450 (A): N 123.672 123.672 124.614 -0.942 RESID 450 (A): HA 4.237 4.237 4.057 0.180 RESID 450 (A): C 176.909 176.909 176.019 0.890 RESID 450 (A): CA 54.355 54.355 54.349 0.006 RESID 450 (A): CB 19.101 19.101 19.741 -0.640 RESID 450 (A): H 7.874 7.874 8.396 -0.522 RESID 451 (F): N 112.470 112.470 112.466 0.004 RESID 451 (F): HA 5.155 5.155 4.765 0.390 RESID 451 (F): C 174.385 174.385 174.188 0.197 RESID 451 (F): CA 57.285 57.285 56.934 0.351 RESID 451 (F): CB 43.405 43.405 42.036 1.369 RESID 451 (F): H 7.393 7.393 8.128 -0.735 RESID 452 (I): N 122.539 122.539 121.978 0.561 RESID 452 (I): HA 4.682 4.682 4.376 0.306 RESID 452 (I): C 174.010 174.010 175.294 -1.284 RESID 452 (I): CA 59.149 59.149 60.505 -1.356 RESID 452 (I): CB 39.219 39.219 37.576 1.643 RESID 452 (I): H 9.134 9.134 8.964 0.170 RESID 453 (I): N 127.025 127.025 127.787 -0.762 RESID 453 (I): HA 5.154 5.154 4.836 0.318 RESID 453 (I): C 174.996 174.996 175.410 -0.414 RESID 453 (I): CA 59.263 59.263 60.363 -1.100 RESID 453 (I): CB 39.141 39.141 39.748 -0.608 RESID 453 (I): H 9.503 9.503 8.773 0.730 RESID 454 (L): N 126.225 126.225 128.717 -2.492 RESID 454 (L): HA 4.603 4.603 4.760 -0.157 RESID 454 (L): C 174.221 174.221 175.952 -1.731 RESID 454 (L): CA 53.036 53.036 53.731 -0.695 RESID 454 (L): CB 42.323 42.323 42.093 0.230 RESID 454 (L): H 8.369 8.369 9.022 -0.653 RESID 455 (L): N 125.659 125.659 127.479 -1.820 RESID 455 (L): HA 4.484 4.484 4.408 0.076 RESID 455 (L): C 173.203 173.203 175.648 -2.445 RESID 455 (L): CA 54.758 54.758 54.105 0.653 RESID 455 (L): CB 41.497 41.497 40.909 0.588 RESID 455 (L): H 7.591 7.591 8.546 -0.955 RESID 456 (L): N 126.964 126.964 126.917 0.047 RESID 456 (L): HA 4.137 4.137 4.554 -0.417 RESID 456 (L): C 174.980 174.980 176.219 -1.239 RESID 456 (L): CA 56.301 56.301 55.430 0.871 RESID 456 (L): CB 41.287 41.287 40.431 0.856 RESID 456 (L): H 8.626 8.626 8.550 0.076 RESID 457 (T): N 112.944 112.944 112.541 0.403 RESID 457 (T): HA 4.732 4.732 4.807 -0.075 RESID 457 (T): C 176.340 176.340 175.576 0.764 RESID 457 (T): CA 59.673 59.673 60.106 -0.433 RESID 457 (T): CB 72.992 72.992 72.612 0.380 RESID 457 (T): H 7.172 7.172 8.048 -0.876 RESID 458 (S): N 114.953 114.953 118.153 -3.200 RESID 458 (S): HA 4.427 4.427 4.208 0.219 RESID 458 (S): C 174.864 174.864 175.437 -0.573 RESID 458 (S): CA 60.852 60.852 60.834 0.018 RESID 458 (S): CB 63.075 63.075 63.106 -0.031 RESID 458 (S): H 9.180 9.180 9.058 0.122 RESID 459 (N): N 116.690 116.690 118.094 -1.404 RESID 459 (N): HA 4.802 4.802 4.781 0.021 RESID 459 (N): C 173.978 173.978 174.164 -0.186 RESID 459 (N): CA 53.906 53.906 54.646 -0.740 RESID 459 (N): CB 39.680 39.680 39.642 0.038 RESID 459 (N): H 8.755 8.755 8.061 0.694 RESID 460 (F): N 122.883 122.883 118.040 4.843 RESID 460 (F): HA 4.590 4.590 4.657 -0.067 RESID 460 (F): C 173.986 173.986 173.888 0.098 RESID 460 (F): CA 57.737 57.737 56.772 0.965 RESID 460 (F): CB 42.103 42.103 42.181 -0.078 RESID 460 (F): H 7.585 7.585 7.819 -0.234 RESID 461 (D): HA 4.668 4.668 4.674 -0.006 RESID 461 (D): C 175.420 175.420 175.087 0.333 RESID 461 (D): CA 52.128 52.128 52.809 -0.681 RESID 461 (D): CB 39.880 39.880 44.314 -4.434 RESID 462 (C): N 126.268 126.268 119.723 6.545 RESID 462 (C): HA 3.866 3.866 4.542 -0.676 RESID 462 (C): C 175.322 175.322 176.229 -0.907 RESID 462 (C): CA 62.349 62.349 60.458 1.891 RESID 462 (C): CB 27.376 27.376 29.190 -1.814 RESID 462 (C): H 8.550 8.550 8.585 -0.035 RESID 463 (R): N 119.481 119.481 119.870 -0.389 RESID 463 (R): HA 3.810 3.810 3.990 -0.180 RESID 463 (R): C 178.671 178.671 177.981 0.690 RESID 463 (R): CA 60.125 60.125 59.147 0.979 RESID 463 (R): CB 29.937 29.937 29.135 0.802 RESID 463 (R): H 8.365 8.365 8.556 -0.191 RESID 464 (L): N 120.291 120.291 119.084 1.207 RESID 464 (L): HA 4.116 4.116 4.331 -0.215 RESID 464 (L): C 179.247 179.247 178.189 1.058 RESID 464 (L): CA 57.489 57.489 57.895 -0.407 RESID 464 (L): CB 41.993 41.993 41.300 0.693 RESID 464 (L): H 7.805 7.805 7.803 0.002 RESID 465 (S): N 113.466 113.466 115.931 -2.465 RESID 465 (S): HA 4.251 4.251 4.145 0.106 RESID 465 (S): C 176.518 176.518 176.867 -0.349 RESID 465 (S): CA 62.493 62.493 61.805 0.688 RESID 465 (S): CB 63.303 63.303 62.660 0.643 RESID 465 (S): H 7.802 7.802 7.777 0.025 RESID 466 (L): N 119.694 119.694 122.050 -2.356 RESID 466 (L): HA 4.001 4.001 4.079 -0.078 RESID 466 (L): C 178.781 178.781 178.602 0.179 RESID 466 (L): CA 58.052 58.052 57.975 0.077 RESID 466 (L): CB 41.918 41.918 41.017 0.902 RESID 466 (L): H 8.595 8.595 8.678 -0.083 RESID 467 (H): N 117.017 117.017 118.644 -1.627 RESID 467 (H): HA 4.422 4.422 4.227 0.195 RESID 467 (H): C 177.523 177.523 177.469 0.054 RESID 467 (H): CA 59.525 59.525 59.653 -0.128 RESID 467 (H): CB 28.590 28.590 29.600 -1.010 RESID 467 (H): H 7.743 7.743 7.836 -0.093 RESID 468 (Q): N 118.167 118.167 118.331 -0.164 RESID 468 (Q): HA 3.981 3.981 3.748 0.233 RESID 468 (Q): C 179.384 179.384 178.504 0.880 RESID 468 (Q): CA 59.157 59.157 59.239 -0.082 RESID 468 (Q): CB 28.533 28.533 28.533 0.000 RESID 468 (Q): H 8.420 8.420 8.453 -0.033 RESID 469 (V): N 120.824 120.824 120.847 -0.023 RESID 469 (V): HA 3.463 3.463 3.595 -0.132 RESID 469 (V): C 177.180 177.180 177.438 -0.258 RESID 469 (V): CA 66.848 66.848 66.357 0.491 RESID 469 (V): CB 31.971 31.971 31.796 0.175 RESID 469 (V): H 8.845 8.845 8.494 0.351 RESID 470 (N): N 117.970 117.970 117.019 0.951 RESID 470 (N): HA 4.413 4.413 4.339 0.074 RESID 470 (N): C 178.126 178.126 177.764 0.362 RESID 470 (N): CA 56.565 56.565 56.312 0.253 RESID 470 (N): CB 38.097 38.097 38.573 -0.476 RESID 470 (N): H 8.542 8.542 8.313 0.229 RESID 471 (Q): N 118.154 118.154 119.183 -1.029 RESID 471 (Q): HA 3.966 3.966 3.907 0.059 RESID 471 (Q): C 178.467 178.467 178.294 0.173 RESID 471 (Q): CA 58.794 58.794 58.539 0.254 RESID 471 (Q): CB 28.663 28.663 28.526 0.137 RESID 471 (Q): H 8.019 8.019 7.993 0.026 RESID 472 (A): N 121.731 121.731 122.016 -0.285 RESID 472 (A): HA 4.361 4.361 3.887 0.474 RESID 472 (A): C 180.088 180.088 179.618 0.470 RESID 472 (A): CA 54.335 54.335 55.072 -0.737 RESID 472 (A): CB 18.402 18.402 18.079 0.323 RESID 472 (A): H 7.899 7.899 8.370 -0.471 RESID 473 (M): N 116.582 116.582 117.887 -1.305 RESID 473 (M): HA 4.202 4.202 3.993 0.209 RESID 473 (M): C 177.580 177.580 179.348 -1.768 RESID 473 (M): CA 58.135 58.135 59.257 -1.122 RESID 473 (M): CB 33.074 33.074 32.572 0.503 RESID 473 (M): H 8.282 8.282 8.108 0.174 RESID 474 (M): N 116.477 116.477 116.471 0.006 RESID 474 (M): HA 4.367 4.367 4.220 0.147 RESID 474 (M): C 177.172 177.172 177.915 -0.743 RESID 474 (M): CA 56.718 56.718 57.826 -1.108 RESID 474 (M): CB 32.286 32.286 31.412 0.874 RESID 474 (M): H 7.767 7.767 7.892 -0.125 RESID 475 (S): N 113.601 113.601 114.834 -1.233 RESID 475 (S): HA 4.364 4.364 4.379 -0.015 RESID 475 (S): C 174.095 174.095 174.504 -0.409 RESID 475 (S): CA 59.427 59.427 59.510 -0.083 RESID 475 (S): CB 63.546 63.546 63.787 -0.241 RESID 475 (S): H 7.724 7.724 8.376 -0.652 RESID 476 (N): N 119.377 119.377 118.612 0.765 RESID 476 (N): HA 4.771 4.771 4.879 -0.108 RESID 476 (N): C 175.523 175.523 174.157 1.366 RESID 476 (N): CA 52.976 52.976 52.983 -0.007 RESID 476 (N): CB 38.831 38.831 38.805 0.026 RESID 476 (N): H 7.751 7.751 7.996 -0.245 RESID 477 (L): N 122.218 122.218 123.293 -1.075 RESID 477 (L): HA 4.229 4.229 4.629 -0.400 RESID 477 (L): C 178.368 178.368 177.871 0.497 RESID 477 (L): CA 56.784 56.784 55.970 0.814 RESID 477 (L): CB 41.917 41.917 42.349 -0.432 RESID 477 (L): H 8.473 8.473 8.296 0.177 RESID 478 (T): N 110.640 110.640 113.572 -2.932 RESID 478 (T): HA 4.305 4.305 4.175 0.130 RESID 478 (T): C 174.848 174.848 175.316 -0.468 RESID 478 (T): CA 62.686 62.686 64.110 -1.424 RESID 478 (T): CB 69.360 69.360 68.517 0.843 RESID 478 (T): H 8.094 8.094 8.164 -0.070 RESID 479 (R): N 121.396 121.396 119.510 1.886 RESID 479 (R): HA 4.350 4.350 4.475 -0.125 RESID 479 (R): C 175.894 175.894 176.705 -0.811 RESID 479 (R): CA 56.119 56.119 57.775 -1.656 RESID 479 (R): CB 30.491 30.491 30.699 -0.208 RESID 479 (R): H 7.856 7.856 8.179 -0.323 RESID 480 (Q): N 120.474 120.474 116.351 4.123 RESID 480 (Q): HA 4.344 4.344 4.435 -0.091 RESID 480 (Q): C 176.391 176.391 177.054 -0.663 RESID 480 (Q): CA 56.185 56.185 55.124 1.061 RESID 480 (Q): CB 29.389 29.389 29.068 0.321 RESID 480 (Q): H 8.300 8.300 8.022 0.278 RESID 481 (G): N 109.316 109.316 111.343 -2.027 RESID 481 (G): C 173.483 173.483 174.873 -1.390 RESID 481 (G): CA 45.150 45.150 45.997 -0.847 RESID 481 (G): H 8.432 8.432 7.701 0.731 RESID 482 (S): N 116.049 116.049 115.892 0.157 RESID 482 (S): HA 4.809 4.809 4.911 -0.102 RESID 482 (S): CA 56.710 56.710 54.511 2.199 RESID 482 (S): CB 63.840 63.840 64.492 -0.652 RESID 482 (S): H 8.136 8.136 8.827 -0.691 RESID 483 (P): HA 4.457 4.457 4.607 -0.150 RESID 483 (P): C 176.685 176.685 176.183 0.502 RESID 483 (P): CA 64.404 64.404 63.291 1.113 RESID 483 (P): CB 31.819 31.819 31.818 0.001 RESID 484 (D): N 116.015 116.015 118.980 -2.965 RESID 484 (D): HA 4.684 4.684 4.913 -0.229 RESID 484 (D): C 176.477 176.477 175.411 1.066 RESID 484 (D): CA 54.486 54.486 53.508 0.978 RESID 484 (D): CB 40.090 40.090 40.211 -0.121 RESID 484 (D): H 8.215 8.215 7.871 0.344 RESID 485 (C): N 114.917 114.917 117.711 -2.794 RESID 485 (C): HA 4.764 4.764 4.880 -0.116 RESID 485 (C): C 172.623 172.623 173.494 -0.871 RESID 485 (C): CA 58.736 58.736 57.977 0.759 RESID 485 (C): CB 28.711 28.711 28.716 -0.005 RESID 485 (C): H 7.875 7.875 7.859 0.016 RESID 486 (V): N 122.703 122.703 121.910 0.793 RESID 486 (V): HA 4.885 4.885 4.600 0.285 RESID 486 (V): C 174.671 174.671 174.687 -0.016 RESID 486 (V): CA 62.191 62.191 61.833 0.359 RESID 486 (V): CB 31.878 31.878 32.651 -0.773 RESID 486 (V): H 7.775 7.775 7.750 0.025 RESID 487 (I): N 127.073 127.073 125.811 1.262 RESID 487 (I): HA 5.020 5.020 4.739 0.281 RESID 487 (I): CA 56.763 56.763 56.887 -0.124 RESID 487 (I): CB 40.430 40.430 38.531 1.899 RESID 487 (I): H 9.441 9.441 9.133 0.308 RESID 488 (P): HA 4.798 4.798 4.999 -0.201 RESID 488 (P): C 174.156 174.156 176.092 -1.936 RESID 488 (P): CA 62.663 62.663 62.000 0.663 RESID 488 (P): CB 32.733 32.733 30.433 2.300 RESID 489 (F): N 128.443 128.443 126.361 2.082 RESID 489 (F): HA 5.295 5.295 4.779 0.516 RESID 489 (F): C 173.121 173.121 174.132 -1.011 RESID 489 (F): CA 55.966 55.966 57.570 -1.604 RESID 489 (F): CB 44.840 44.840 42.780 2.060 RESID 489 (F): H 9.412 9.412 8.787 0.625 RESID 490 (L): N 131.955 131.955 125.902 6.053 RESID 490 (L): HA 5.329 5.329 5.249 0.080 RESID 490 (L): C 172.959 172.959 173.745 -0.786 RESID 490 (L): CA 50.978 50.978 50.949 0.029 RESID 490 (L): CB 43.677 43.677 45.124 -1.448 RESID 490 (L): H 8.632 8.632 7.707 0.925 RESID 491 (P): HA 5.309 5.309 4.459 0.850 RESID 491 (P): C 177.377 177.377 176.595 0.782 RESID 491 (P): CA 61.775 61.775 61.886 -0.111 RESID 491 (P): CB 32.699 32.699 33.413 -0.714 RESID 492 (L): N 118.486 118.486 117.724 0.762 RESID 492 (L): HA 2.917 2.917 4.186 -1.270 RESID 492 (L): C 178.113 178.113 178.953 -0.840 RESID 492 (L): CA 57.082 57.082 57.182 -0.100 RESID 492 (L): CB 42.076 42.076 41.665 0.411 RESID 492 (L): H 7.964 7.964 8.292 -0.328 RESID 493 (E): N 115.754 115.754 117.168 -1.414 RESID 493 (E): HA 3.953 3.953 4.201 -0.248 RESID 493 (E): C 177.226 177.226 176.625 0.601 RESID 493 (E): CA 59.863 59.863 58.184 1.679 RESID 493 (E): CB 29.576 29.576 29.719 -0.143 RESID 493 (E): H 10.158 10.158 8.362 1.796 RESID 494 (S): N 114.896 114.896 111.523 3.373 RESID 494 (S): HA 4.887 4.887 4.929 -0.042 RESID 494 (S): C 172.574 172.574 172.887 -0.313 RESID 494 (S): CA 56.566 56.566 57.188 -0.622 RESID 494 (S): CB 65.456 65.456 66.795 -1.339 RESID 494 (S): H 8.004 8.004 7.270 0.734 RESID 495 (S): N 116.610 116.610 114.189 2.421 RESID 495 (S): HA 4.900 4.900 4.927 -0.027 RESID 495 (S): CA 55.233 55.233 55.241 -0.008 RESID 495 (S): CB 64.160 64.160 65.173 -1.013 RESID 495 (S): H 8.408 8.408 7.932 0.476 RESID 496 (P): HA 4.085 4.085 4.441 -0.356 RESID 496 (P): C 177.827 177.827 178.116 -0.289 RESID 496 (P): CA 65.064 65.064 64.918 0.146 RESID 496 (P): CB 31.532 31.532 31.970 -0.438 RESID 497 (A): N 118.439 118.439 121.549 -3.110 RESID 497 (A): HA 4.222 4.222 4.082 0.140 RESID 497 (A): C 178.406 178.406 178.728 -0.322 RESID 497 (A): CA 53.478 53.478 54.527 -1.049 RESID 497 (A): CB 18.556 18.556 18.264 0.292 RESID 497 (A): H 7.847 7.847 8.081 -0.234 RESID 498 (Q): N 115.038 115.038 115.117 -0.079 RESID 498 (Q): HA 4.253 4.253 4.128 0.125 RESID 498 (Q): C 176.017 176.017 176.023 -0.006 RESID 498 (Q): CA 56.201 56.201 56.560 -0.359 RESID 498 (Q): CB 29.422 29.422 28.745 0.677 RESID 498 (Q): H 7.731 7.731 8.295 -0.564 RESID 499 (L): N 118.979 118.979 119.315 -0.336 RESID 499 (L): HA 4.456 4.456 4.383 0.073 RESID 499 (L): C 176.893 176.893 177.254 -0.361 RESID 499 (L): CA 53.915 53.915 53.973 -0.058 RESID 499 (L): CB 41.798 41.798 42.621 -0.823 RESID 499 (L): H 7.309 7.309 7.513 -0.204 RESID 500 (S): N 117.969 117.969 115.382 2.587 RESID 500 (S): HA 4.476 4.476 4.370 0.106 RESID 500 (S): C 176.276 176.276 175.959 0.317 RESID 500 (S): CA 58.151 58.151 58.593 -0.442 RESID 500 (S): CB 64.215 64.215 63.799 0.416 RESID 500 (S): H 8.594 8.594 8.384 0.210 RESID 501 (S): N 119.474 119.474 118.326 1.148 RESID 501 (S): HA 4.262 4.262 4.205 0.057 RESID 501 (S): C 176.280 176.280 175.315 0.965 RESID 501 (S): CA 61.372 61.372 60.878 0.494 RESID 501 (S): CB 62.704 62.704 63.169 -0.465 RESID 501 (S): H 9.124 9.124 8.905 0.219 RESID 502 (D): N 120.361 120.361 120.901 -0.540 RESID 502 (D): HA 4.545 4.545 4.574 -0.029 RESID 502 (D): C 177.585 177.585 178.177 -0.592 RESID 502 (D): CA 56.055 56.055 56.814 -0.759 RESID 502 (D): CB 40.505 40.505 40.664 -0.159 RESID 502 (D): H 8.519 8.519 8.410 0.109 RESID 503 (T): N 116.891 116.891 117.371 -0.480 RESID 503 (T): HA 3.865 3.865 3.820 0.045 RESID 503 (T): C 175.374 175.374 176.083 -0.709 RESID 503 (T): CA 66.725 66.725 66.498 0.227 RESID 503 (T): CB 68.424 68.424 68.495 -0.071 RESID 503 (T): H 7.943 7.943 7.917 0.026 RESID 504 (A): N 122.073 122.073 122.210 -0.137 RESID 504 (A): HA 3.913 3.913 4.018 -0.105 RESID 504 (A): C 180.589 180.589 179.089 1.500 RESID 504 (A): CA 55.519 55.519 54.920 0.599 RESID 504 (A): CB 17.798 17.798 17.886 -0.088 RESID 504 (A): H 8.339 8.339 8.271 0.068 RESID 505 (S): N 112.529 112.529 112.915 -0.386 RESID 505 (S): HA 4.264 4.264 4.342 -0.078 RESID 505 (S): C 177.262 177.262 177.259 0.003 RESID 505 (S): CA 61.102 61.102 60.322 0.781 RESID 505 (S): CB 62.834 62.834 63.041 -0.207 RESID 505 (S): H 8.028 8.028 7.897 0.131 RESID 506 (L): N 122.315 122.315 123.047 -0.732 RESID 506 (L): HA 4.179 4.179 4.166 0.013 RESID 506 (L): C 178.247 178.247 177.686 0.561 RESID 506 (L): CA 57.170 57.170 57.655 -0.485 RESID 506 (L): CB 42.410 42.410 42.546 -0.136 RESID 506 (L): H 7.914 7.914 8.216 -0.302 RESID 507 (L): N 113.786 113.786 111.497 2.289 RESID 507 (L): HA 4.388 4.388 4.792 -0.404 RESID 507 (L): C 176.983 176.983 176.667 0.316 RESID 507 (L): CA 53.773 53.773 53.508 0.265 RESID 507 (L): CB 41.377 41.377 40.968 0.409 RESID 507 (L): H 7.535 7.535 8.125 -0.590 RESID 508 (S): N 114.943 114.943 117.167 -2.224 RESID 508 (S): HA 4.172 4.172 4.288 -0.116 RESID 508 (S): C 175.612 175.612 175.953 -0.341 RESID 508 (S): CA 60.682 60.682 61.138 -0.456 RESID 508 (S): CB 63.232 63.232 63.268 -0.036 RESID 508 (S): H 7.294 7.294 7.389 -0.095 RESID 509 (G): N 112.678 112.678 109.437 3.241 RESID 509 (G): C 173.877 173.877 174.735 -0.858 RESID 509 (G): CA 45.151 45.151 44.675 0.477 RESID 509 (G): H 8.852 8.852 8.312 0.540 RESID 510 (L): N 119.823 119.823 121.065 -1.242 RESID 510 (L): HA 4.765 4.765 4.226 0.539 RESID 510 (L): C 177.267 177.267 177.161 0.106 RESID 510 (L): CA 53.729 53.729 54.777 -1.048 RESID 510 (L): CB 42.739 42.739 42.809 -0.070 RESID 510 (L): H 7.665 7.665 7.425 0.240 RESID 511 (V): N 125.049 125.049 121.464 3.585 RESID 511 (V): HA 3.855 3.855 4.007 -0.152 RESID 511 (V): C 174.073 174.073 174.816 -0.743 RESID 511 (V): CA 63.436 63.436 62.298 1.138 RESID 511 (V): CB 31.604 31.604 31.310 0.294 RESID 511 (V): H 8.984 8.984 8.686 0.298 RESID 512 (R): N 122.701 122.701 126.649 -3.948 RESID 512 (R): HA 4.843 4.843 4.136 0.707 RESID 512 (R): C 176.203 176.203 175.269 0.934 RESID 512 (R): CA 54.550 54.550 55.966 -1.416 RESID 512 (R): CB 32.540 32.540 28.809 3.731 RESID 512 (R): H 8.019 8.019 7.912 0.107 RESID 513 (L): N 123.391 123.391 128.301 -4.910 RESID 513 (L): HA 4.516 4.516 4.253 0.263 RESID 513 (L): C 173.815 173.815 175.112 -1.297 RESID 513 (L): CA 53.633 53.633 55.317 -1.684 RESID 513 (L): CB 44.462 44.462 43.239 1.223 RESID 513 (L): H 8.517 8.517 8.338 0.179 RESID 514 (D): N 122.790 122.790 122.461 0.329 RESID 514 (D): HA 4.848 4.848 4.427 0.421 RESID 514 (D): C 176.629 176.629 174.364 2.265 RESID 514 (D): CA 52.123 52.123 52.873 -0.750 RESID 514 (D): CB 41.785 41.785 44.027 -2.242 RESID 514 (D): H 8.688 8.688 7.897 0.791 RESID 515 (E): N 128.436 128.436 118.977 9.459 RESID 515 (E): HA 2.750 2.750 3.817 -1.067 RESID 515 (E): C 176.209 176.209 175.776 0.433 RESID 515 (E): CA 56.896 56.896 54.803 2.093 RESID 515 (E): CB 30.960 30.960 30.605 0.355 RESID 515 (E): H 8.598 8.598 7.665 0.933 RESID 516 (H): N 110.701 110.701 112.404 -1.703 RESID 516 (H): HA 4.081 4.081 4.780 -0.699 RESID 516 (H): C 175.565 175.565 174.371 1.194 RESID 516 (H): CA 56.858 56.858 54.005 2.853 RESID 516 (H): CB 27.897 27.897 30.201 -2.304 RESID 516 (H): H 8.553 8.553 7.923 0.630 RESID 517 (S): N 112.045 112.045 115.642 -3.597 RESID 517 (S): HA 4.308 4.308 4.557 -0.249 RESID 517 (S): C 177.157 177.157 175.662 1.495 RESID 517 (S): CA 58.186 58.186 56.816 1.370 RESID 517 (S): CB 63.986 63.986 64.339 -0.353 RESID 517 (S): H 7.512 7.512 7.719 -0.207 RESID 518 (Q): N 127.884 127.884 125.532 2.352 RESID 518 (Q): HA 4.297 4.297 4.406 -0.109 RESID 518 (Q): C 177.235 177.235 176.029 1.206 RESID 518 (Q): CA 58.422 58.422 57.644 0.778 RESID 518 (Q): CB 28.735 28.735 28.651 0.084 RESID 518 (Q): H 9.310 9.310 8.946 0.364 RESID 519 (I): N 111.667 111.667 119.065 -7.398 RESID 519 (I): HA 4.798 4.798 4.317 0.481 RESID 519 (I): C 175.253 175.253 177.152 -1.899 RESID 519 (I): CA 60.200 60.200 61.036 -0.836 RESID 519 (I): CB 38.015 38.015 39.044 -1.029 RESID 519 (I): H 7.921 7.921 7.480 0.441 RESID 520 (F): N 121.682 121.682 122.027 -0.345 RESID 520 (F): HA 4.072 4.072 4.001 0.071 RESID 520 (F): C 175.723 175.723 175.980 -0.257 RESID 520 (F): CA 61.984 61.984 60.386 1.599 RESID 520 (F): CB 39.425 39.425 38.155 1.270 RESID 520 (F): H 7.367 7.367 8.207 -0.840 RESID 521 (A): N 118.619 118.619 122.272 -3.653 RESID 521 (A): HA 3.617 3.617 3.309 0.308 RESID 521 (A): C 180.586 180.586 179.384 1.202 RESID 521 (A): CA 55.880 55.880 54.925 0.955 RESID 521 (A): CB 17.752 17.752 18.138 -0.386 RESID 521 (A): H 8.944 8.944 8.389 0.555 RESID 522 (R): N 119.417 119.417 117.848 1.569 RESID 522 (R): HA 4.070 4.070 4.114 -0.044 RESID 522 (R): C 178.525 178.525 178.182 0.343 RESID 522 (R): CA 58.514 58.514 58.165 0.349 RESID 522 (R): CB 29.929 29.929 29.862 0.067 RESID 522 (R): H 7.688 7.688 8.338 -0.650 RESID 523 (K): N 120.201 120.201 119.399 0.802 RESID 523 (K): HA 3.998 3.998 4.160 -0.162 RESID 523 (K): C 180.766 180.766 178.398 2.368 RESID 523 (K): CA 59.113 59.113 58.259 0.854 RESID 523 (K): CB 31.681 31.681 32.468 -0.787 RESID 523 (K): H 8.144 8.144 7.687 0.457 RESID 524 (V): N 122.946 122.946 119.799 3.147 RESID 524 (V): HA 3.206 3.206 3.935 -0.729 RESID 524 (V): C 177.447 177.447 177.166 0.281 RESID 524 (V): CA 67.707 67.707 65.260 2.447 RESID 524 (V): CB 31.564 31.564 31.624 -0.060 RESID 524 (V): H 8.499 8.499 8.445 0.054 RESID 525 (A): N 121.366 121.366 119.401 1.965 RESID 525 (A): HA 4.059 4.059 4.161 -0.102 RESID 525 (A): C 179.495 179.495 177.938 1.557 RESID 525 (A): CA 54.805 54.805 54.055 0.750 RESID 525 (A): CB 17.868 17.868 18.377 -0.509 RESID 525 (A): H 7.531 7.531 8.125 -0.594 RESID 526 (N): N 112.552 112.552 115.422 -2.870 RESID 526 (N): HA 4.485 4.485 4.653 -0.168 RESID 526 (N): C 176.029 176.029 176.922 -0.893 RESID 526 (N): CA 54.791 54.791 55.241 -0.450 RESID 526 (N): CB 39.349 39.349 39.116 0.233 RESID 526 (N): H 7.811 7.811 7.550 0.261 RESID 527 (T): N 116.217 116.217 116.638 -0.421 RESID 527 (T): HA 3.811 3.811 3.838 -0.027 RESID 527 (T): C 174.620 174.620 175.068 -0.448 RESID 527 (T): CA 65.862 65.862 64.191 1.671 RESID 527 (T): CB 69.388 69.388 68.847 0.541 RESID 527 (T): H 7.710 7.710 7.684 0.026 RESID 528 (F): N 119.741 119.741 122.232 -2.491 RESID 528 (F): HA 4.222 4.222 4.430 -0.208 RESID 528 (F): C 174.476 174.476 174.966 -0.490 RESID 528 (F): CA 56.401 56.401 56.520 -0.118 RESID 528 (F): CB 37.728 37.728 36.640 1.088 RESID 528 (F): H 7.733 7.733 8.024 -0.291 RESID 529 (K): N 119.379 119.379 121.357 -1.978 RESID 529 (K): HA 4.604 4.604 4.426 0.178 RESID 529 (K): C 176.161 176.161 175.601 0.560 RESID 529 (K): CA 54.778 54.778 54.979 -0.201 RESID 529 (K): CB 32.836 32.836 31.176 1.660 RESID 529 (K): H 7.092 7.092 7.214 -0.122 RESID 530 (P): HA 4.332 4.332 4.401 -0.069 RESID 530 (P): C 178.716 178.716 177.944 0.772 RESID 530 (P): CA 66.015 66.015 65.448 0.567 RESID 530 (P): CB 32.163 32.163 31.751 0.412 RESID 531 (H): N 114.389 114.389 116.456 -2.067 RESID 531 (H): HA 4.511 4.511 4.640 -0.129 RESID 531 (H): C 177.418 177.418 177.224 0.194 RESID 531 (H): CA 58.915 58.915 58.847 0.068 RESID 531 (H): CB 28.954 28.954 28.958 -0.004 RESID 531 (H): H 8.886 8.886 8.392 0.494 RESID 532 (R): N 120.008 120.008 118.666 1.342 RESID 532 (R): HA 4.275 4.275 4.409 -0.134 RESID 532 (R): C 178.359 178.359 176.721 1.638 RESID 532 (R): CA 57.885 57.885 56.389 1.496 RESID 532 (R): CB 30.175 30.175 29.282 0.893 RESID 532 (R): H 7.484 7.484 8.223 -0.739 RESID 533 (L): N 119.739 119.739 120.498 -0.759 RESID 533 (L): HA 4.155 4.155 4.537 -0.382 RESID 533 (L): C 179.339 179.339 178.945 0.394 RESID 533 (L): CA 57.764 57.764 57.470 0.294 RESID 533 (L): CB 40.910 40.910 42.098 -1.188 RESID 533 (L): H 7.914 7.914 7.712 0.202 RESID 534 (Q): N 118.297 118.297 119.335 -1.038 RESID 534 (Q): HA 4.063 4.063 4.130 -0.067 RESID 534 (Q): C 178.342 178.342 178.148 0.194 RESID 534 (Q): CA 58.353 58.353 59.191 -0.838 RESID 534 (Q): CB 28.372 28.372 28.341 0.031 RESID 534 (Q): H 8.500 8.500 8.631 -0.131 RESID 535 (A): N 122.656 122.656 121.110 1.546 RESID 535 (A): HA 4.228 4.228 4.200 0.028 RESID 535 (A): C 180.402 180.402 178.992 1.410 RESID 535 (A): CA 54.676 54.676 54.182 0.494 RESID 535 (A): CB 18.251 18.251 18.367 -0.116 RESID 535 (A): H 7.927 7.927 7.817 0.110 RESID 536 (R): N 118.026 118.026 117.713 0.313 RESID 536 (R): HA 4.222 4.222 4.216 0.006 RESID 536 (R): C 178.212 178.212 178.033 0.179 RESID 536 (R): CA 57.615 57.615 58.358 -0.743 RESID 536 (R): CB 28.892 28.892 30.550 -1.658 RESID 536 (R): H 7.999 7.999 7.611 0.388 RESID 537 (K): N 121.601 121.601 117.410 4.191 RESID 537 (K): HA 3.203 3.203 4.492 -1.289 RESID 537 (K): C 177.673 177.673 178.108 -0.435 RESID 537 (K): CA 58.975 58.975 57.740 1.235 RESID 537 (K): CB 32.123 32.123 32.552 -0.429 RESID 537 (K): H 8.030 8.030 7.760 0.270 RESID 538 (A): N 121.203 121.203 123.033 -1.830 RESID 538 (A): HA 4.118 4.118 4.168 -0.050 RESID 538 (A): C 180.306 180.306 178.462 1.844 RESID 538 (A): CA 54.621 54.621 55.194 -0.573 RESID 538 (A): CB 18.087 18.087 18.380 -0.293 RESID 538 (A): H 8.129 8.129 8.215 -0.086 RESID 539 (M): N 117.981 117.981 112.013 5.968 RESID 539 (M): HA 4.247 4.247 4.519 -0.272 RESID 539 (M): C 177.675 177.675 177.946 -0.271 RESID 539 (M): CA 57.837 57.837 57.137 0.700 RESID 539 (M): CB 32.607 32.607 33.019 -0.412 RESID 539 (M): H 7.821 7.821 7.448 0.373 RESID 540 (W): N 122.038 122.038 124.144 -2.106 RESID 540 (W): HA 4.392 4.392 4.230 0.162 RESID 540 (W): C 177.624 177.624 177.701 -0.077 RESID 540 (W): CA 60.142 60.142 61.609 -1.467 RESID 540 (W): CB 28.595 28.595 29.153 -0.558 RESID 540 (W): H 7.884 7.884 7.613 0.271 RESID 541 (R): N 119.798 119.798 118.903 0.895 RESID 541 (R): HA 3.493 3.493 3.581 -0.088 RESID 541 (R): C 177.930 177.930 177.726 0.204 RESID 541 (R): CA 58.114 58.114 59.435 -1.321 RESID 541 (R): CB 30.185 30.185 29.535 0.650 RESID 541 (R): H 8.418 8.418 8.259 0.159 RESID 542 (K): N 119.514 119.514 118.681 0.833 RESID 542 (K): HA 4.062 4.062 3.950 0.112 RESID 542 (K): C 178.340 178.340 178.153 0.187 RESID 542 (K): CA 58.531 58.531 58.842 -0.311 RESID 542 (K): CB 32.362 32.362 31.934 0.428 RESID 542 (K): H 7.761 7.761 7.555 0.206 RESID 543 (E): N 119.434 119.434 116.775 2.659 RESID 543 (E): HA 4.037 4.037 4.114 -0.077 RESID 543 (E): C 178.129 178.129 177.662 0.467 RESID 543 (E): CA 58.090 58.090 57.254 0.836 RESID 543 (E): CB 29.169 29.169 29.778 -0.609 RESID 543 (E): H 7.951 7.951 7.904 0.047 RESID 544 (Q): N 118.371 118.371 118.032 0.339 RESID 544 (Q): HA 3.836 3.836 3.898 -0.062 RESID 544 (Q): C 177.303 177.303 176.727 0.576 RESID 544 (Q): CA 57.026 57.026 56.639 0.387 RESID 544 (Q): CB 28.677 28.677 28.409 0.268 RESID 544 (Q): H 8.034 8.034 7.208 0.826 N HA C CA CB H RESID 388 (S): -1.925 -0.004 0.673 0.129 1.144 0.101 RESID 389 (S): 0.757 0.404 0.793 -0.889 1.151 0.054 RESID 390 (S): 2.829 -0.115 -0.188 0.522 0.495 0.168 RESID 391 (E): 2.445 -0.095 1.065 0.699 -0.033 0.504 RESID 392 (Q): 1.259 -0.190 -0.523 0.289 -0.647 -0.216 RESID 393 (K): -0.150 -0.154 -1.986 -1.322 0.629 -0.470 RESID 394 (F): 0.560 0.515 0.446 0.655 1.714 -0.358 RESID 395 (Y): 3.193 0.382 0.017 2.451 -0.567 1.028 RESID 396 (N): 2.272 -0.016 2.008 1.761 -1.696 0.144 RESID 397 (F): -3.880 0.807 -1.569 -0.574 1.752 -0.282 RESID 398 (V): -6.301 0.531 -1.389 -3.219 1.887 -0.747 RESID 399 (I): -3.760 0.112 -0.709 -0.288 0.540 0.744 RESID 400 (L): 1.739 0.829 0.017 1.311 2.579 0.994 RESID 401 (H): -3.919 0.976 0.436 -0.273 2.283 0.684 RESID 402 (A): 2.243 0.333 4.800 -0.301 -0.641 0.913 RESID 403 (R): 13.073 -0.146 2.071 2.948 -0.989 1.498 RESID 404 (A): -0.492 -0.312 1.409 1.821 0.330 0.921 RESID 405 (D): -5.472 0.234 0.720 -0.432 2.335 -0.735 RESID 406 (E): 1.182 -0.433 -0.895 0.230 -0.079 -0.662 RESID 407 (H): -3.776 0.024 0.041 0.647 -0.558 0.188 RESID 408 (I): 0.761 0.119 -1.132 0.846 1.213 -0.504 RESID 409 (A): -1.466 -0.279 -0.805 0.831 0.097 -0.044 RESID 410 (L): -2.746 -0.016 -0.318 -0.243 0.284 -0.296 RESID 411 (R): 1.983 -0.168 1.542 0.885 -1.029 -0.356 RESID 412 (V): -0.381 -0.483 -0.790 1.559 0.152 0.458 RESID 413 (R): 1.784 -0.302 -1.822 1.190 0.314 0.148 RESID 414 (E): -2.356 -0.138 0.231 0.944 0.012 0.212 RESID 415 (K): 2.601 0.173 -1.230 0.293 0.798 0.746 RESID 416 (L): -0.710 0.067 0.666 -0.086 -0.057 -0.196 RESID 417 (E): -0.233 0.174 2.845 0.031 -0.430 -0.042 RESID 418 (A): 3.599 0.143 0.138 0.175 -0.641 0.262 RESID 419 (L): 1.893 0.341 -1.428 -1.786 -0.527 -0.056 RESID 420 (G): 1.640 ----- 0.051 0.075 ----- -0.137 RESID 421 (V): -0.122 0.499 ----- -2.433 -1.915 -0.064 RESID 422 (P): ----- 0.004 -0.673 0.085 0.267 ----- RESID 423 (D): -6.025 -0.068 -2.100 -0.872 -1.672 -0.031 RESID 424 (G): -3.472 ----- 1.276 -2.001 ----- 0.329 RESID 425 (A): -2.130 0.398 1.684 -0.763 2.769 0.407 RESID 426 (T): -1.513 0.336 -0.307 -1.021 -0.015 0.305 RESID 427 (F): -7.509 -0.317 -3.194 4.040 3.093 0.536 RESID 428 (C): 0.041 -0.941 -0.449 -2.125 -1.938 -0.830 RESID 429 (E): 8.156 -0.559 0.157 2.174 -2.464 0.489 RESID 430 (D): 0.719 -0.363 0.372 0.188 -2.033 -0.850 RESID 431 (F): -4.114 0.252 -0.487 -1.875 -0.357 -1.032 RESID 432 (Q): 2.624 0.150 -0.578 -0.734 1.095 -0.072 RESID 433 (V): 4.227 -0.245 -0.244 1.814 -0.507 0.529 RESID 434 (H): 3.244 0.459 -0.897 -1.973 -0.143 0.498 RESID 435 (G): 2.270 ----- -0.010 0.383 ----- 0.729 RESID 436 (R): 1.922 -0.177 1.612 1.401 -1.019 0.153 RESID 437 (G): 3.094 ----- 0.273 0.248 ----- 0.887 RESID 438 (E): -3.573 0.197 -0.601 -1.450 -0.042 -0.491 RESID 439 (L): 5.273 0.036 1.860 0.765 2.112 0.459 RESID 440 (S): 2.842 0.171 0.998 1.012 2.122 0.878 RESID 441 (C): ----- -0.595 ----- -3.169 ----- ----- RESID 442 (L): ----- -0.816 -0.189 0.621 -1.648 ----- RESID 443 (Q): 0.272 -0.606 0.560 0.975 0.740 0.303 RESID 444 (D): -1.261 -0.178 1.501 1.609 0.501 -1.007 RESID 445 (A): -0.237 -0.445 0.403 0.741 -1.773 -0.093 RESID 446 (I): 0.727 -0.344 1.821 0.329 -1.314 0.724 RESID 447 (D): -0.359 -0.119 1.286 1.906 -1.450 0.911 RESID 448 (H): -5.518 0.111 -2.281 -0.133 -1.818 -0.648 RESID 449 (S): -0.124 -0.012 0.767 0.601 0.779 -0.525 RESID 450 (A): -0.942 0.180 0.890 0.006 -0.640 -0.522 RESID 451 (F): 0.004 0.390 0.197 0.351 1.369 -0.735 RESID 452 (I): 0.561 0.306 -1.284 -1.356 1.643 0.170 RESID 453 (I): -0.762 0.318 -0.414 -1.100 -0.608 0.730 RESID 454 (L): -2.492 -0.157 -1.731 -0.695 0.230 -0.653 RESID 455 (L): -1.820 0.076 -2.445 0.653 0.588 -0.955 RESID 456 (L): 0.047 -0.417 -1.239 0.871 0.856 0.076 RESID 457 (T): 0.403 -0.075 0.764 -0.433 0.380 -0.876 RESID 458 (S): -3.200 0.219 -0.573 0.018 -0.031 0.122 RESID 459 (N): -1.404 0.021 -0.186 -0.740 0.038 0.694 RESID 460 (F): 4.843 -0.067 0.098 0.965 -0.078 -0.234 RESID 461 (D): ----- -0.006 0.333 -0.681 -4.434 ----- RESID 462 (C): 6.545 -0.676 -0.907 1.891 -1.814 -0.035 RESID 463 (R): -0.389 -0.180 0.690 0.979 0.802 -0.191 RESID 464 (L): 1.207 -0.215 1.058 -0.407 0.693 0.002 RESID 465 (S): -2.465 0.106 -0.349 0.688 0.643 0.025 RESID 466 (L): -2.356 -0.078 0.179 0.077 0.902 -0.083 RESID 467 (H): -1.627 0.195 0.054 -0.128 -1.010 -0.093 RESID 468 (Q): -0.164 0.233 0.880 -0.082 0.000 -0.033 RESID 469 (V): -0.023 -0.132 -0.258 0.491 0.175 0.351 RESID 470 (N): 0.951 0.074 0.362 0.253 -0.476 0.229 RESID 471 (Q): -1.029 0.059 0.173 0.254 0.137 0.026 RESID 472 (A): -0.285 0.474 0.470 -0.737 0.323 -0.471 RESID 473 (M): -1.305 0.209 -1.768 -1.122 0.503 0.174 RESID 474 (M): 0.006 0.147 -0.743 -1.108 0.874 -0.125 RESID 475 (S): -1.233 -0.015 -0.409 -0.083 -0.241 -0.652 RESID 476 (N): 0.765 -0.108 1.366 -0.007 0.026 -0.245 RESID 477 (L): -1.075 -0.400 0.497 0.814 -0.432 0.177 RESID 478 (T): -2.932 0.130 -0.468 -1.424 0.843 -0.070 RESID 479 (R): 1.886 -0.125 -0.811 -1.656 -0.208 -0.323 RESID 480 (Q): 4.123 -0.091 -0.663 1.061 0.321 0.278 RESID 481 (G): -2.027 ----- -1.390 -0.847 ----- 0.731 RESID 482 (S): 0.157 -0.102 ----- 2.199 -0.652 -0.691 RESID 483 (P): ----- -0.150 0.502 1.113 0.001 ----- RESID 484 (D): -2.965 -0.229 1.066 0.978 -0.121 0.344 RESID 485 (C): -2.794 -0.116 -0.871 0.759 -0.005 0.016 RESID 486 (V): 0.793 0.285 -0.016 0.359 -0.773 0.025 RESID 487 (I): 1.262 0.281 ----- -0.124 1.899 0.308 RESID 488 (P): ----- -0.201 -1.936 0.663 2.300 ----- RESID 489 (F): 2.082 0.516 -1.011 -1.604 2.060 0.625 RESID 490 (L): 6.053 0.080 -0.786 0.029 -1.448 0.925 RESID 491 (P): ----- 0.850 0.782 -0.111 -0.714 ----- RESID 492 (L): 0.762 -1.270 -0.840 -0.100 0.411 -0.328 RESID 493 (E): -1.414 -0.248 0.601 1.679 -0.143 1.796 RESID 494 (S): 3.373 -0.042 -0.313 -0.622 -1.339 0.734 RESID 495 (S): 2.421 -0.027 ----- -0.008 -1.013 0.476 RESID 496 (P): ----- -0.356 -0.289 0.146 -0.438 ----- RESID 497 (A): -3.110 0.140 -0.322 -1.049 0.292 -0.234 RESID 498 (Q): -0.079 0.125 -0.006 -0.359 0.677 -0.564 RESID 499 (L): -0.336 0.073 -0.361 -0.058 -0.823 -0.204 RESID 500 (S): 2.587 0.106 0.317 -0.442 0.416 0.210 RESID 501 (S): 1.148 0.057 0.965 0.494 -0.465 0.219 RESID 502 (D): -0.540 -0.029 -0.592 -0.759 -0.159 0.109 RESID 503 (T): -0.480 0.045 -0.709 0.227 -0.071 0.026 RESID 504 (A): -0.137 -0.105 1.500 0.599 -0.088 0.068 RESID 505 (S): -0.386 -0.078 0.003 0.781 -0.207 0.131 RESID 506 (L): -0.732 0.013 0.561 -0.485 -0.136 -0.302 RESID 507 (L): 2.289 -0.404 0.316 0.265 0.409 -0.590 RESID 508 (S): -2.224 -0.116 -0.341 -0.456 -0.036 -0.095 RESID 509 (G): 3.241 ----- -0.858 0.477 ----- 0.540 RESID 510 (L): -1.242 0.539 0.106 -1.048 -0.070 0.240 RESID 511 (V): 3.585 -0.152 -0.743 1.138 0.294 0.298 RESID 512 (R): -3.948 0.707 0.934 -1.416 3.731 0.107 RESID 513 (L): -4.910 0.263 -1.297 -1.684 1.223 0.179 RESID 514 (D): 0.329 0.421 2.265 -0.750 -2.242 0.791 RESID 515 (E): 9.459 -1.067 0.433 2.093 0.355 0.933 RESID 516 (H): -1.703 -0.699 1.194 2.853 -2.304 0.630 RESID 517 (S): -3.597 -0.249 1.495 1.370 -0.353 -0.207 RESID 518 (Q): 2.352 -0.109 1.206 0.778 0.084 0.364 RESID 519 (I): -7.398 0.481 -1.899 -0.836 -1.029 0.441 RESID 520 (F): -0.345 0.071 -0.257 1.599 1.270 -0.840 RESID 521 (A): -3.653 0.308 1.202 0.955 -0.386 0.555 RESID 522 (R): 1.569 -0.044 0.343 0.349 0.067 -0.650 RESID 523 (K): 0.802 -0.162 2.368 0.854 -0.787 0.457 RESID 524 (V): 3.147 -0.729 0.281 2.447 -0.060 0.054 RESID 525 (A): 1.965 -0.102 1.557 0.750 -0.509 -0.594 RESID 526 (N): -2.870 -0.168 -0.893 -0.450 0.233 0.261 RESID 527 (T): -0.421 -0.027 -0.448 1.671 0.541 0.026 RESID 528 (F): -2.491 -0.208 -0.490 -0.118 1.088 -0.291 RESID 529 (K): -1.978 0.178 0.560 -0.201 1.660 -0.122 RESID 530 (P): ----- -0.069 0.772 0.567 0.412 ----- RESID 531 (H): -2.067 -0.129 0.194 0.068 -0.004 0.494 RESID 532 (R): 1.342 -0.134 1.638 1.496 0.893 -0.739 RESID 533 (L): -0.759 -0.382 0.394 0.294 -1.188 0.202 RESID 534 (Q): -1.038 -0.067 0.194 -0.838 0.031 -0.131 RESID 535 (A): 1.546 0.028 1.410 0.494 -0.116 0.110 RESID 536 (R): 0.313 0.006 0.179 -0.743 -1.658 0.388 RESID 537 (K): 4.191 -1.289 -0.435 1.235 -0.429 0.270 RESID 538 (A): -1.830 -0.050 1.844 -0.573 -0.293 -0.086 RESID 539 (M): 5.968 -0.272 -0.271 0.700 -0.412 0.373 RESID 540 (W): -2.106 0.162 -0.077 -1.467 -0.558 0.271 RESID 541 (R): 0.895 -0.088 0.204 -1.321 0.650 0.159 RESID 542 (K): 0.833 0.112 0.187 -0.311 0.428 0.206 RESID 543 (E): 2.659 -0.077 0.467 0.836 -0.609 0.047 RESID 544 (Q): 0.339 -0.062 0.576 0.387 0.268 0.826 DATA CS_STAT_INFO N RMS: 3.002 ppm Count: 149 Average Difference: -0.090 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 164 Average Difference: 0.018 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.115 ppm Count: 153 Average Difference: -0.080 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 158 Average Difference: -0.151 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 151 Average Difference: -0.040 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 149 Average Difference: -0.091 +/- 0.514 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 387 (E): N 124.146 124.146 122.026 2.120 RESID 387 (E): HA 4.439 4.439 4.749 -0.310 RESID 387 (E): C 176.100 176.100 176.396 -0.296 RESID 387 (E): CA 56.420 56.420 55.415 1.005 RESID 387 (E): CB 30.366 30.366 30.412 -0.046 RESID 387 (E): H 8.902 8.902 8.504 0.398 RESID 388 (S): N 117.607 117.607 114.864 2.743 RESID 388 (S): HA 4.503 4.503 4.717 -0.214 RESID 388 (S): C 174.684 174.684 173.941 0.743 RESID 388 (S): CA 58.374 58.374 58.480 -0.106 RESID 388 (S): CB 63.849 63.849 64.074 -0.225 RESID 388 (S): H 8.613 8.613 8.445 0.168 RESID 389 (S): N 117.752 117.752 116.393 1.359 RESID 389 (S): HA 4.511 4.511 4.545 -0.034 RESID 389 (S): C 174.805 174.805 174.523 0.282 RESID 389 (S): CA 58.504 58.504 57.934 0.570 RESID 389 (S): CB 63.758 63.758 63.561 0.197 RESID 389 (S): H 8.508 8.508 7.644 0.864 RESID 390 (S): N 117.479 117.479 116.709 0.770 RESID 390 (S): HA 4.469 4.469 4.246 0.223 RESID 390 (S): C 174.484 174.484 174.910 -0.426 RESID 390 (S): CA 58.619 58.619 58.926 -0.307 RESID 390 (S): CB 63.764 63.764 64.115 -0.351 RESID 390 (S): H 8.398 8.398 7.914 0.484 RESID 391 (E): N 122.274 122.274 122.419 -0.145 RESID 391 (E): HA 4.309 4.309 4.286 0.023 RESID 391 (E): C 176.260 176.260 175.406 0.854 RESID 391 (E): CA 56.530 56.530 56.001 0.529 RESID 391 (E): CB 30.322 30.322 30.960 -0.638 RESID 391 (E): H 8.305 8.305 8.518 -0.213 RESID 392 (Q): N 121.310 121.310 118.793 2.517 RESID 392 (Q): HA 4.315 4.315 4.589 -0.274 RESID 392 (Q): C 175.092 175.092 174.932 0.160 RESID 392 (Q): CA 55.606 55.606 55.418 0.188 RESID 392 (Q): CB 29.730 29.730 31.466 -1.736 RESID 392 (Q): H 8.355 8.355 8.482 -0.127 RESID 393 (K): N 123.136 123.136 122.197 0.939 RESID 393 (K): HA 4.156 4.156 4.551 -0.395 RESID 393 (K): C 173.491 173.491 174.595 -1.104 RESID 393 (K): CA 55.798 55.798 54.784 1.014 RESID 393 (K): CB 33.717 33.717 34.583 -0.866 RESID 393 (K): H 8.124 8.124 8.495 -0.371 RESID 394 (F): N 121.590 121.590 120.885 0.705 RESID 394 (F): HA 4.305 4.305 4.130 0.175 RESID 394 (F): C 174.274 174.274 174.335 -0.061 RESID 394 (F): CA 56.506 56.506 58.326 -1.820 RESID 394 (F): CB 41.095 41.095 39.934 1.161 RESID 394 (F): H 7.698 7.698 8.326 -0.628 RESID 395 (Y): N 125.520 125.520 123.964 1.556 RESID 395 (Y): HA 4.599 4.599 4.665 -0.066 RESID 395 (Y): C 175.771 175.771 174.792 0.979 RESID 395 (Y): CA 56.834 56.834 55.773 1.061 RESID 395 (Y): CB 39.240 39.240 40.762 -1.522 RESID 395 (Y): H 8.392 8.392 7.560 0.832 RESID 396 (N): N 119.959 119.959 118.228 1.731 RESID 396 (N): HA 4.844 4.844 4.845 -0.001 RESID 396 (N): C 175.695 175.695 173.465 2.230 RESID 396 (N): CA 55.267 55.267 52.818 2.449 RESID 396 (N): CB 38.726 38.726 40.788 -2.062 RESID 396 (N): H 8.698 8.698 8.725 -0.027 RESID 397 (F): N 108.003 108.003 113.062 -5.059 RESID 397 (F): HA 5.835 5.835 5.074 0.761 RESID 397 (F): C 171.769 171.769 172.945 -1.176 RESID 397 (F): CA 55.640 55.640 56.204 -0.564 RESID 397 (F): CB 41.175 41.175 40.657 0.518 RESID 397 (F): H 6.945 6.945 7.352 -0.407 RESID 398 (V): N 116.859 116.859 122.125 -5.266 RESID 398 (V): HA 4.632 4.632 4.198 0.434 RESID 398 (V): C 173.392 173.392 175.104 -1.712 RESID 398 (V): CA 58.524 58.524 60.466 -1.942 RESID 398 (V): CB 34.191 34.191 33.531 0.661 RESID 398 (V): H 8.248 8.248 8.443 -0.195 RESID 399 (I): N 126.593 126.593 130.937 -4.344 RESID 399 (I): HA 4.669 4.669 4.491 0.178 RESID 399 (I): C 174.745 174.745 175.735 -0.990 RESID 399 (I): CA 60.413 60.413 60.740 -0.327 RESID 399 (I): CB 39.068 39.068 37.691 1.377 RESID 399 (I): H 8.813 8.813 8.474 0.339 RESID 400 (L): N 131.458 131.458 130.609 0.849 RESID 400 (L): HA 5.461 5.461 4.376 1.085 RESID 400 (L): C 175.546 175.546 174.637 0.909 RESID 400 (L): CA 54.141 54.141 55.393 -1.252 RESID 400 (L): CB 42.434 42.434 41.676 0.758 RESID 400 (L): H 9.646 9.646 9.028 0.618 RESID 401 (H): N 115.280 115.280 119.617 -4.337 RESID 401 (H): HA 5.315 5.315 4.514 0.801 RESID 401 (H): C 173.824 173.824 173.527 0.297 RESID 401 (H): CA 53.036 53.036 54.264 -1.228 RESID 401 (H): CB 34.520 34.520 32.184 2.336 RESID 401 (H): H 7.941 7.941 7.586 0.355 RESID 402 (A): N 124.127 124.127 121.784 2.343 RESID 402 (A): HA 4.716 4.716 4.623 0.093 RESID 402 (A): C 181.612 181.612 177.635 3.977 RESID 402 (A): CA 51.171 51.171 51.718 -0.547 RESID 402 (A): CB 19.500 19.500 20.395 -0.895 RESID 402 (A): H 9.537 9.537 8.944 0.593 RESID 403 (R): N 131.985 131.985 118.861 13.124 RESID 403 (R): HA 4.060 4.060 4.284 -0.224 RESID 403 (R): C 178.742 178.742 176.494 2.248 RESID 403 (R): CA 60.863 60.863 58.100 2.763 RESID 403 (R): CB 29.463 29.463 30.077 -0.614 RESID 403 (R): H 10.351 10.351 9.021 1.330 RESID 404 (A): N 119.191 119.191 119.831 -0.640 RESID 404 (A): HA 4.234 4.234 4.534 -0.300 RESID 404 (A): C 177.719 177.719 176.746 0.973 RESID 404 (A): CA 54.034 54.034 52.102 1.932 RESID 404 (A): CB 18.781 18.781 18.555 0.227 RESID 404 (A): H 8.993 8.993 8.170 0.823 RESID 405 (D): N 113.590 113.590 118.801 -5.211 RESID 405 (D): HA 4.993 4.993 4.880 0.113 RESID 405 (D): C 176.722 176.722 176.079 0.643 RESID 405 (D): CA 53.385 53.385 54.160 -0.775 RESID 405 (D): CB 42.861 42.861 41.680 1.181 RESID 405 (D): H 7.682 7.682 8.360 -0.678 RESID 406 (E): N 122.708 122.708 121.674 1.034 RESID 406 (E): HA 3.070 3.070 3.756 -0.686 RESID 406 (E): C 176.516 176.516 177.482 -0.966 RESID 406 (E): CA 60.631 60.631 60.453 0.178 RESID 406 (E): CB 29.773 29.773 29.857 -0.084 RESID 406 (E): H 7.718 7.718 8.376 -0.658 RESID 407 (H): N 114.383 114.383 116.821 -2.438 RESID 407 (H): HA 4.240 4.240 4.219 0.021 RESID 407 (H): C 177.423 177.423 177.188 0.235 RESID 407 (H): CA 59.169 59.169 58.564 0.605 RESID 407 (H): CB 27.784 27.784 28.091 -0.307 RESID 407 (H): H 8.968 8.968 8.859 0.109 RESID 408 (I): N 120.740 120.740 119.353 1.387 RESID 408 (I): HA 3.497 3.497 3.338 0.159 RESID 408 (I): C 176.712 176.712 176.931 -0.219 RESID 408 (I): CA 64.645 64.645 63.869 0.776 RESID 408 (I): CB 38.068 38.068 37.169 0.899 RESID 408 (I): H 6.892 6.892 7.091 -0.199 RESID 409 (A): N 120.791 120.791 121.277 -0.486 RESID 409 (A): HA 3.476 3.476 3.737 -0.261 RESID 409 (A): C 178.342 178.342 179.216 -0.874 RESID 409 (A): CA 55.587 55.587 54.721 0.866 RESID 409 (A): CB 17.885 17.885 18.136 -0.251 RESID 409 (A): H 7.699 7.699 7.551 0.148 RESID 410 (L): N 115.828 115.828 117.315 -1.487 RESID 410 (L): HA 3.834 3.834 3.985 -0.151 RESID 410 (L): C 178.629 178.629 179.092 -0.463 RESID 410 (L): CA 57.982 57.982 57.639 0.343 RESID 410 (L): CB 41.298 41.298 41.196 0.102 RESID 410 (L): H 7.881 7.881 8.266 -0.385 RESID 411 (R): N 121.230 121.230 118.141 3.089 RESID 411 (R): HA 3.942 3.942 4.146 -0.204 RESID 411 (R): C 179.847 179.847 177.892 1.955 RESID 411 (R): CA 59.838 59.838 58.369 1.469 RESID 411 (R): CB 28.825 28.825 30.382 -1.557 RESID 411 (R): H 7.399 7.399 7.918 -0.519 RESID 412 (V): N 120.426 120.426 121.046 -0.620 RESID 412 (V): HA 3.306 3.306 3.811 -0.505 RESID 412 (V): C 176.961 176.961 176.962 -0.001 RESID 412 (V): CA 67.037 67.037 65.262 1.775 RESID 412 (V): CB 31.334 31.334 31.975 -0.641 RESID 412 (V): H 8.680 8.680 8.064 0.616 RESID 413 (R): N 120.592 120.592 119.642 0.950 RESID 413 (R): HA 3.837 3.837 4.185 -0.348 RESID 413 (R): C 177.859 177.859 179.452 -1.593 RESID 413 (R): CA 60.723 60.723 59.794 0.929 RESID 413 (R): CB 29.767 29.767 29.501 0.266 RESID 413 (R): H 8.419 8.419 8.126 0.293 RESID 414 (E): N 116.197 116.197 118.975 -2.778 RESID 414 (E): HA 4.001 4.001 4.136 -0.135 RESID 414 (E): C 178.769 178.769 178.275 0.494 RESID 414 (E): CA 59.263 59.263 58.833 0.430 RESID 414 (E): CB 29.323 29.323 29.400 -0.077 RESID 414 (E): H 7.851 7.851 7.807 0.044 RESID 415 (K): N 122.677 122.677 119.977 2.700 RESID 415 (K): HA 4.190 4.190 4.037 0.153 RESID 415 (K): C 178.257 178.257 179.623 -1.366 RESID 415 (K): CA 59.027 59.027 58.655 0.372 RESID 415 (K): CB 32.981 32.981 32.085 0.896 RESID 415 (K): H 8.252 8.252 7.516 0.736 RESID 416 (L): N 118.059 118.059 119.359 -1.300 RESID 416 (L): HA 3.821 3.821 3.862 -0.041 RESID 416 (L): C 179.178 179.178 178.489 0.689 RESID 416 (L): CA 58.437 58.437 58.334 0.103 RESID 416 (L): CB 41.014 41.014 41.174 -0.160 RESID 416 (L): H 8.532 8.532 8.730 -0.198 RESID 417 (E): N 118.026 118.026 117.771 0.255 RESID 417 (E): HA 4.326 4.326 4.190 0.136 RESID 417 (E): C 181.541 181.541 178.447 3.094 RESID 417 (E): CA 59.090 59.090 58.972 0.118 RESID 417 (E): CB 28.687 28.687 29.095 -0.408 RESID 417 (E): H 8.027 8.027 8.067 -0.040 RESID 418 (A): N 124.542 124.542 121.150 3.392 RESID 418 (A): HA 4.220 4.220 4.122 0.098 RESID 418 (A): C 179.875 179.875 179.527 0.348 RESID 418 (A): CA 54.715 54.715 54.404 0.312 RESID 418 (A): CB 17.771 17.771 18.549 -0.778 RESID 418 (A): H 8.332 8.332 7.958 0.374 RESID 419 (L): N 118.734 118.734 117.052 1.682 RESID 419 (L): HA 4.334 4.334 3.987 0.347 RESID 419 (L): C 176.606 176.606 177.983 -1.377 RESID 419 (L): CA 55.011 55.011 56.756 -1.745 RESID 419 (L): CB 41.788 41.788 42.285 -0.497 RESID 419 (L): H 7.810 7.810 7.847 -0.037 RESID 420 (G): N 105.310 105.310 103.431 1.879 RESID 420 (G): C 173.651 173.651 173.781 -0.130 RESID 420 (G): CA 45.299 45.299 45.308 -0.009 RESID 420 (G): H 7.686 7.686 7.933 -0.247 RESID 421 (V): N 123.290 123.290 123.840 -0.550 RESID 421 (V): HA 4.430 4.430 3.962 0.468 RESID 421 (V): CA 59.185 59.185 61.044 -1.859 RESID 421 (V): CB 30.438 30.438 31.366 -0.927 RESID 421 (V): H 8.047 8.047 7.951 0.096 RESID 422 (P): HA 4.546 4.546 4.627 -0.081 RESID 422 (P): C 176.327 176.327 177.256 -0.929 RESID 422 (P): CA 62.616 62.616 62.728 -0.112 RESID 422 (P): CB 33.257 33.257 33.415 -0.158 RESID 423 (D): N 112.147 112.147 118.232 -6.085 RESID 423 (D): HA 4.371 4.371 4.471 -0.100 RESID 423 (D): C 175.129 175.129 177.510 -2.381 RESID 423 (D): CA 55.186 55.186 56.183 -0.997 RESID 423 (D): CB 38.969 38.969 40.817 -1.848 RESID 423 (D): H 8.587 8.587 8.360 0.227 RESID 424 (G): N 106.024 106.024 109.921 -3.897 RESID 424 (G): C 173.482 173.482 172.500 0.982 RESID 424 (G): CA 42.862 42.862 44.956 -2.094 RESID 424 (G): H 8.351 8.351 8.396 -0.045 RESID 425 (A): N 118.974 118.974 121.395 -2.421 RESID 425 (A): HA 4.432 4.432 4.070 0.362 RESID 425 (A): C 176.170 176.170 174.325 1.845 RESID 425 (A): CA 50.699 50.699 51.377 -0.678 RESID 425 (A): CB 21.805 21.805 18.569 3.236 RESID 425 (A): H 7.132 7.132 6.868 0.264 RESID 426 (T): N 109.481 109.481 110.552 -1.071 RESID 426 (T): HA 5.010 5.010 4.710 0.300 RESID 426 (T): C 172.577 172.577 172.658 -0.081 RESID 426 (T): CA 60.184 60.184 60.349 -0.165 RESID 426 (T): CB 70.135 70.135 71.006 -0.871 RESID 426 (T): H 8.235 8.235 7.864 0.371 RESID 427 (F): N 120.512 120.512 121.965 -1.453 RESID 427 (F): HA 4.470 4.470 4.884 -0.414 RESID 427 (F): C 171.194 171.194 174.161 -2.967 RESID 427 (F): CA 58.832 58.832 56.842 1.990 RESID 427 (F): CB 42.270 42.270 42.544 -0.274 RESID 427 (F): H 9.062 9.062 8.439 0.623 RESID 428 (C): N 127.207 127.207 120.689 6.518 RESID 428 (C): HA 3.662 3.662 4.752 -1.090 RESID 428 (C): C 173.340 173.340 173.367 -0.027 RESID 428 (C): CA 56.585 56.585 56.650 -0.065 RESID 428 (C): CB 27.599 27.599 31.398 -3.799 RESID 428 (C): H 7.581 7.581 7.855 -0.274 RESID 429 (E): N 127.820 127.820 122.959 4.861 RESID 429 (E): HA 4.118 4.118 4.360 -0.242 RESID 429 (E): C 174.812 174.812 176.288 -1.476 RESID 429 (E): CA 56.700 56.700 57.674 -0.974 RESID 429 (E): CB 29.864 29.864 30.416 -0.552 RESID 429 (E): H 8.567 8.567 8.684 -0.117 RESID 430 (D): N 119.497 119.497 126.548 -7.051 RESID 430 (D): HA 4.537 4.537 4.441 0.096 RESID 430 (D): C 175.805 175.805 174.676 1.129 RESID 430 (D): CA 53.841 53.841 55.487 -1.646 RESID 430 (D): CB 41.126 41.126 40.928 0.198 RESID 430 (D): H 8.105 8.105 8.617 -0.512 RESID 431 (F): N 119.730 119.730 126.928 -7.198 RESID 431 (F): HA 4.534 4.534 4.574 -0.040 RESID 431 (F): C 174.990 174.990 174.454 0.536 RESID 431 (F): CA 57.977 57.977 57.460 0.517 RESID 431 (F): CB 39.428 39.428 39.253 0.175 RESID 431 (F): H 7.766 7.766 8.521 -0.755 RESID 432 (Q): N 120.736 120.736 122.463 -1.727 RESID 432 (Q): HA 4.277 4.277 3.962 0.315 RESID 432 (Q): C 175.457 175.457 174.611 0.846 RESID 432 (Q): CA 55.952 55.952 56.418 -0.466 RESID 432 (Q): CB 29.511 29.511 25.811 3.700 RESID 432 (Q): H 8.176 8.176 8.599 -0.423 RESID 433 (V): N 120.168 120.168 116.177 3.991 RESID 433 (V): HA 4.023 4.023 4.384 -0.361 RESID 433 (V): C 175.658 175.658 175.423 0.235 RESID 433 (V): CA 62.211 62.211 59.781 2.430 RESID 433 (V): CB 32.768 32.768 33.907 -1.139 RESID 433 (V): H 7.872 7.872 7.436 0.436 RESID 434 (H): N 122.265 122.265 118.520 3.745 RESID 434 (H): HA 4.768 4.768 4.678 0.090 RESID 434 (H): C 174.796 174.796 175.995 -1.199 RESID 434 (H): CA 55.152 55.152 55.787 -0.635 RESID 434 (H): CB 29.481 29.481 30.210 -0.729 RESID 434 (H): H 8.643 8.643 7.277 1.366 RESID 435 (G): N 110.149 110.149 108.320 1.829 RESID 435 (G): C 173.889 173.889 175.921 -2.032 RESID 435 (G): CA 45.142 45.142 45.603 -0.461 RESID 435 (G): H 8.512 8.512 7.982 0.530 RESID 436 (R): N 120.632 120.632 121.421 -0.789 RESID 436 (R): HA 4.335 4.335 4.505 -0.170 RESID 436 (R): C 177.201 177.201 176.675 0.526 RESID 436 (R): CA 56.625 56.625 56.750 -0.125 RESID 436 (R): CB 30.504 30.504 30.510 -0.006 RESID 436 (R): H 8.427 8.427 8.142 0.285 RESID 437 (G): N 110.952 110.952 105.712 5.240 RESID 437 (G): C 174.365 174.365 173.895 0.470 RESID 437 (G): CA 45.410 45.410 45.069 0.341 RESID 437 (G): H 8.701 8.701 8.362 0.339 RESID 438 (E): N 120.045 120.045 118.682 1.363 RESID 438 (E): HA 4.304 4.304 4.507 -0.203 RESID 438 (E): C 176.796 176.796 176.199 0.597 RESID 438 (E): CA 57.056 57.056 56.297 0.759 RESID 438 (E): CB 30.216 30.216 31.669 -1.454 RESID 438 (E): H 8.247 8.247 7.598 0.649 RESID 439 (L): N 120.676 120.676 118.394 2.282 RESID 439 (L): HA 4.421 4.421 4.713 -0.292 RESID 439 (L): C 177.683 177.683 176.948 0.735 RESID 439 (L): CA 54.883 54.883 53.472 1.411 RESID 439 (L): CB 42.792 42.792 44.601 -1.809 RESID 439 (L): H 8.301 8.301 7.712 0.589 RESID 440 (S): N 116.137 116.137 115.491 0.646 RESID 440 (S): HA 4.330 4.330 4.439 -0.109 RESID 440 (S): C 174.741 174.741 174.628 0.113 RESID 440 (S): CA 60.261 60.261 59.352 0.909 RESID 440 (S): CB 64.570 64.570 63.864 0.706 RESID 440 (S): H 9.072 9.072 8.691 0.381 RESID 441 (C): HA 3.796 3.796 4.743 -0.947 RESID 441 (C): CA 55.121 55.121 57.824 -2.703 RESID 442 (L): HA 3.204 3.204 4.359 -1.155 RESID 442 (L): C 177.954 177.954 177.461 0.493 RESID 442 (L): CA 57.904 57.904 58.095 -0.191 RESID 442 (L): CB 41.028 41.028 40.850 0.178 RESID 443 (Q): N 118.090 118.090 117.929 0.161 RESID 443 (Q): HA 3.545 3.545 4.132 -0.587 RESID 443 (Q): C 177.125 177.125 177.690 -0.565 RESID 443 (Q): CA 59.295 59.295 57.988 1.307 RESID 443 (Q): CB 28.633 28.633 28.070 0.563 RESID 443 (Q): H 8.701 8.701 8.427 0.274 RESID 444 (D): N 117.663 117.663 120.538 -2.875 RESID 444 (D): HA 4.385 4.385 4.533 -0.148 RESID 444 (D): C 178.250 178.250 177.112 1.138 RESID 444 (D): CA 57.248 57.248 57.427 -0.179 RESID 444 (D): CB 41.193 41.193 41.090 0.103 RESID 444 (D): H 7.381 7.381 8.287 -0.906 RESID 445 (A): N 120.878 120.878 121.266 -0.388 RESID 445 (A): HA 3.790 3.790 4.399 -0.609 RESID 445 (A): C 178.530 178.530 180.243 -1.713 RESID 445 (A): CA 55.093 55.093 54.513 0.580 RESID 445 (A): CB 17.210 17.210 18.690 -1.480 RESID 445 (A): H 7.408 7.408 7.575 -0.167 RESID 446 (I): N 117.251 117.251 118.036 -0.785 RESID 446 (I): HA 3.580 3.580 3.649 -0.069 RESID 446 (I): C 178.093 178.093 176.044 2.049 RESID 446 (I): CA 63.818 63.818 65.010 -1.192 RESID 446 (I): CB 37.530 37.530 38.131 -0.601 RESID 446 (I): H 7.985 7.985 7.633 0.352 RESID 447 (D): N 118.338 118.338 117.403 0.935 RESID 447 (D): HA 4.395 4.395 4.505 -0.110 RESID 447 (D): C 177.383 177.383 177.633 -0.250 RESID 447 (D): CA 56.603 56.603 55.844 0.759 RESID 447 (D): CB 40.505 40.505 40.606 -0.101 RESID 447 (D): H 8.539 8.539 7.378 1.161 RESID 448 (H): N 112.392 112.392 119.242 -6.850 RESID 448 (H): HA 4.630 4.630 4.440 0.190 RESID 448 (H): C 171.362 171.362 175.562 -4.200 RESID 448 (H): CA 55.707 55.707 58.572 -2.865 RESID 448 (H): CB 28.505 28.505 30.288 -1.783 RESID 448 (H): H 7.422 7.422 8.434 -1.012 RESID 449 (S): N 111.448 111.448 114.541 -3.093 RESID 449 (S): HA 5.221 5.221 4.568 0.653 RESID 449 (S): C 174.161 174.161 174.140 0.021 RESID 449 (S): CA 56.680 56.680 57.709 -1.029 RESID 449 (S): CB 66.508 66.508 64.715 1.793 RESID 449 (S): H 6.954 6.954 7.850 -0.896 RESID 450 (A): N 123.672 123.672 127.591 -3.919 RESID 450 (A): HA 4.237 4.237 3.837 0.400 RESID 450 (A): C 176.909 176.909 176.395 0.514 RESID 450 (A): CA 54.355 54.355 54.327 0.028 RESID 450 (A): CB 19.101 19.101 19.310 -0.209 RESID 450 (A): H 7.874 7.874 8.441 -0.567 RESID 451 (F): N 112.470 112.470 114.107 -1.637 RESID 451 (F): HA 5.155 5.155 4.718 0.437 RESID 451 (F): C 174.385 174.385 174.968 -0.583 RESID 451 (F): CA 57.285 57.285 56.485 0.800 RESID 451 (F): CB 43.405 43.405 40.350 3.055 RESID 451 (F): H 7.393 7.393 8.143 -0.750 RESID 452 (I): N 122.539 122.539 122.781 -0.242 RESID 452 (I): HA 4.682 4.682 4.307 0.375 RESID 452 (I): C 174.010 174.010 175.152 -1.142 RESID 452 (I): CA 59.149 59.149 60.529 -1.380 RESID 452 (I): CB 39.219 39.219 37.717 1.502 RESID 452 (I): H 9.134 9.134 8.918 0.216 RESID 453 (I): N 127.025 127.025 128.652 -1.627 RESID 453 (I): HA 5.154 5.154 4.657 0.497 RESID 453 (I): C 174.996 174.996 174.805 0.191 RESID 453 (I): CA 59.263 59.263 60.515 -1.252 RESID 453 (I): CB 39.141 39.141 39.905 -0.764 RESID 453 (I): H 9.503 9.503 8.486 1.017 RESID 454 (L): N 126.225 126.225 129.262 -3.037 RESID 454 (L): HA 4.603 4.603 4.500 0.103 RESID 454 (L): C 174.221 174.221 175.649 -1.428 RESID 454 (L): CA 53.036 53.036 53.581 -0.545 RESID 454 (L): CB 42.323 42.323 41.882 0.441 RESID 454 (L): H 8.369 8.369 9.026 -0.657 RESID 455 (L): N 125.659 125.659 127.479 -1.820 RESID 455 (L): HA 4.484 4.484 4.425 0.059 RESID 455 (L): C 173.203 173.203 175.210 -2.007 RESID 455 (L): CA 54.758 54.758 53.544 1.214 RESID 455 (L): CB 41.497 41.497 41.185 0.312 RESID 455 (L): H 7.591 7.591 8.598 -1.007 RESID 456 (L): N 126.964 126.964 126.565 0.399 RESID 456 (L): HA 4.137 4.137 4.651 -0.514 RESID 456 (L): C 174.980 174.980 176.526 -1.546 RESID 456 (L): CA 56.301 56.301 55.197 1.105 RESID 456 (L): CB 41.287 41.287 40.007 1.280 RESID 456 (L): H 8.626 8.626 8.072 0.554 RESID 457 (T): N 112.944 112.944 112.305 0.639 RESID 457 (T): HA 4.732 4.732 4.886 -0.154 RESID 457 (T): C 176.340 176.340 175.843 0.497 RESID 457 (T): CA 59.673 59.673 59.613 0.060 RESID 457 (T): CB 72.992 72.992 72.310 0.682 RESID 457 (T): H 7.172 7.172 8.182 -1.010 RESID 458 (S): N 114.953 114.953 118.903 -3.950 RESID 458 (S): HA 4.427 4.427 4.260 0.167 RESID 458 (S): C 174.864 174.864 175.290 -0.426 RESID 458 (S): CA 60.852 60.852 60.811 0.041 RESID 458 (S): CB 63.075 63.075 62.960 0.115 RESID 458 (S): H 9.180 9.180 8.898 0.282 RESID 459 (N): N 116.690 116.690 118.287 -1.597 RESID 459 (N): HA 4.802 4.802 4.884 -0.082 RESID 459 (N): C 173.978 173.978 174.099 -0.121 RESID 459 (N): CA 53.906 53.906 53.732 0.174 RESID 459 (N): CB 39.680 39.680 39.553 0.127 RESID 459 (N): H 8.755 8.755 8.132 0.623 RESID 460 (F): N 122.883 122.883 118.729 4.154 RESID 460 (F): HA 4.590 4.590 4.749 -0.159 RESID 460 (F): C 173.986 173.986 173.731 0.255 RESID 460 (F): CA 57.737 57.737 56.346 1.391 RESID 460 (F): CB 42.103 42.103 42.565 -0.462 RESID 460 (F): H 7.585 7.585 7.948 -0.363 RESID 461 (D): HA 4.668 4.668 4.555 0.113 RESID 461 (D): C 175.420 175.420 175.123 0.297 RESID 461 (D): CA 52.128 52.128 52.383 -0.255 RESID 461 (D): CB 39.880 39.880 42.614 -2.733 RESID 462 (C): N 126.268 126.268 122.713 3.555 RESID 462 (C): HA 3.866 3.866 4.680 -0.814 RESID 462 (C): C 175.322 175.322 176.287 -0.965 RESID 462 (C): CA 62.349 62.349 60.012 2.337 RESID 462 (C): CB 27.376 27.376 29.560 -2.184 RESID 462 (C): H 8.550 8.550 8.721 -0.171 RESID 463 (R): N 119.481 119.481 120.698 -1.217 RESID 463 (R): HA 3.810 3.810 3.919 -0.109 RESID 463 (R): C 178.671 178.671 178.390 0.281 RESID 463 (R): CA 60.125 60.125 59.315 0.810 RESID 463 (R): CB 29.937 29.937 29.556 0.381 RESID 463 (R): H 8.365 8.365 8.320 0.045 RESID 464 (L): N 120.291 120.291 120.183 0.108 RESID 464 (L): HA 4.116 4.116 4.222 -0.106 RESID 464 (L): C 179.247 179.247 177.552 1.695 RESID 464 (L): CA 57.489 57.489 58.268 -0.779 RESID 464 (L): CB 41.993 41.993 41.422 0.571 RESID 464 (L): H 7.805 7.805 8.729 -0.924 RESID 465 (S): N 113.466 113.466 115.432 -1.966 RESID 465 (S): HA 4.251 4.251 3.976 0.275 RESID 465 (S): C 176.518 176.518 176.919 -0.401 RESID 465 (S): CA 62.493 62.493 61.615 0.877 RESID 465 (S): CB 63.303 63.303 62.804 0.499 RESID 465 (S): H 7.802 7.802 7.772 0.030 RESID 466 (L): N 119.694 119.694 123.205 -3.511 RESID 466 (L): HA 4.001 4.001 4.024 -0.023 RESID 466 (L): C 178.781 178.781 177.945 0.836 RESID 466 (L): CA 58.052 58.052 58.128 -0.076 RESID 466 (L): CB 41.918 41.918 42.185 -0.267 RESID 466 (L): H 8.595 8.595 8.617 -0.022 RESID 467 (H): N 117.017 117.017 118.259 -1.242 RESID 467 (H): HA 4.422 4.422 4.140 0.282 RESID 467 (H): C 177.523 177.523 177.461 0.062 RESID 467 (H): CA 59.525 59.525 59.494 0.031 RESID 467 (H): CB 28.590 28.590 29.538 -0.949 RESID 467 (H): H 7.743 7.743 8.140 -0.397 RESID 468 (Q): N 118.167 118.167 117.960 0.207 RESID 468 (Q): HA 3.981 3.981 3.776 0.205 RESID 468 (Q): C 179.384 179.384 178.336 1.048 RESID 468 (Q): CA 59.157 59.157 58.785 0.372 RESID 468 (Q): CB 28.533 28.533 28.603 -0.070 RESID 468 (Q): H 8.420 8.420 8.413 0.007 RESID 469 (V): N 120.824 120.824 120.562 0.262 RESID 469 (V): HA 3.463 3.463 3.523 -0.060 RESID 469 (V): C 177.180 177.180 177.748 -0.568 RESID 469 (V): CA 66.848 66.848 65.791 1.057 RESID 469 (V): CB 31.971 31.971 31.644 0.327 RESID 469 (V): H 8.845 8.845 7.986 0.859 RESID 470 (N): N 117.970 117.970 118.224 -0.254 RESID 470 (N): HA 4.413 4.413 4.396 0.017 RESID 470 (N): C 178.126 178.126 177.500 0.626 RESID 470 (N): CA 56.565 56.565 56.471 0.094 RESID 470 (N): CB 38.097 38.097 38.582 -0.485 RESID 470 (N): H 8.542 8.542 8.475 0.067 RESID 471 (Q): N 118.154 118.154 119.383 -1.229 RESID 471 (Q): HA 3.966 3.966 3.976 -0.010 RESID 471 (Q): C 178.467 178.467 178.365 0.102 RESID 471 (Q): CA 58.794 58.794 58.776 0.018 RESID 471 (Q): CB 28.663 28.663 28.454 0.209 RESID 471 (Q): H 8.019 8.019 8.016 0.003 RESID 472 (A): N 121.731 121.731 121.598 0.133 RESID 472 (A): HA 4.361 4.361 3.959 0.402 RESID 472 (A): C 180.088 180.088 179.516 0.572 RESID 472 (A): CA 54.335 54.335 54.962 -0.626 RESID 472 (A): CB 18.402 18.402 18.303 0.099 RESID 472 (A): H 7.899 7.899 8.383 -0.484 RESID 473 (M): N 116.582 116.582 118.361 -1.779 RESID 473 (M): HA 4.202 4.202 3.995 0.207 RESID 473 (M): C 177.580 177.580 179.295 -1.715 RESID 473 (M): CA 58.135 58.135 59.265 -1.130 RESID 473 (M): CB 33.074 33.074 32.713 0.361 RESID 473 (M): H 8.282 8.282 8.259 0.023 RESID 474 (M): N 116.477 116.477 116.237 0.240 RESID 474 (M): HA 4.367 4.367 4.212 0.155 RESID 474 (M): C 177.172 177.172 177.920 -0.748 RESID 474 (M): CA 56.718 56.718 57.869 -1.151 RESID 474 (M): CB 32.286 32.286 31.448 0.838 RESID 474 (M): H 7.767 7.767 8.105 -0.338 RESID 475 (S): N 113.601 113.601 114.981 -1.380 RESID 475 (S): HA 4.364 4.364 4.382 -0.018 RESID 475 (S): C 174.095 174.095 174.930 -0.835 RESID 475 (S): CA 59.427 59.427 59.065 0.362 RESID 475 (S): CB 63.546 63.546 63.492 0.054 RESID 475 (S): H 7.724 7.724 8.188 -0.464 RESID 476 (N): N 119.377 119.377 119.444 -0.067 RESID 476 (N): HA 4.771 4.771 4.917 -0.146 RESID 476 (N): C 175.523 175.523 174.443 1.080 RESID 476 (N): CA 52.976 52.976 52.912 0.064 RESID 476 (N): CB 38.831 38.831 38.711 0.121 RESID 476 (N): H 7.751 7.751 8.101 -0.350 RESID 477 (L): N 122.218 122.218 122.332 -0.114 RESID 477 (L): HA 4.229 4.229 4.545 -0.316 RESID 477 (L): C 178.368 178.368 177.866 0.502 RESID 477 (L): CA 56.784 56.784 56.298 0.486 RESID 477 (L): CB 41.917 41.917 42.180 -0.263 RESID 477 (L): H 8.473 8.473 8.181 0.292 RESID 478 (T): N 110.640 110.640 113.741 -3.101 RESID 478 (T): HA 4.305 4.305 4.159 0.146 RESID 478 (T): C 174.848 174.848 175.319 -0.471 RESID 478 (T): CA 62.686 62.686 64.299 -1.613 RESID 478 (T): CB 69.360 69.360 68.171 1.189 RESID 478 (T): H 8.094 8.094 8.057 0.037 RESID 479 (R): N 121.396 121.396 119.735 1.661 RESID 479 (R): HA 4.350 4.350 4.495 -0.145 RESID 479 (R): C 175.894 175.894 176.884 -0.990 RESID 479 (R): CA 56.119 56.119 57.682 -1.563 RESID 479 (R): CB 30.491 30.491 30.585 -0.094 RESID 479 (R): H 7.856 7.856 8.174 -0.318 RESID 480 (Q): N 120.474 120.474 116.153 4.321 RESID 480 (Q): HA 4.344 4.344 4.458 -0.114 RESID 480 (Q): C 176.391 176.391 176.686 -0.295 RESID 480 (Q): CA 56.185 56.185 55.188 0.997 RESID 480 (Q): CB 29.389 29.389 29.492 -0.103 RESID 480 (Q): H 8.300 8.300 7.994 0.306 RESID 481 (G): N 109.316 109.316 111.327 -2.011 RESID 481 (G): C 173.483 173.483 174.989 -1.506 RESID 481 (G): CA 45.150 45.150 46.053 -0.903 RESID 481 (G): H 8.432 8.432 7.762 0.670 RESID 482 (S): N 116.049 116.049 115.654 0.395 RESID 482 (S): HA 4.809 4.809 4.973 -0.164 RESID 482 (S): CA 56.710 56.710 55.157 1.553 RESID 482 (S): CB 63.840 63.840 64.611 -0.770 RESID 482 (S): H 8.136 8.136 8.655 -0.519 RESID 483 (P): HA 4.457 4.457 4.604 -0.147 RESID 483 (P): C 176.685 176.685 176.118 0.567 RESID 483 (P): CA 64.404 64.404 63.317 1.087 RESID 483 (P): CB 31.819 31.819 31.899 -0.080 RESID 484 (D): N 116.015 116.015 118.240 -2.225 RESID 484 (D): HA 4.684 4.684 4.764 -0.080 RESID 484 (D): C 176.477 176.477 175.651 0.826 RESID 484 (D): CA 54.486 54.486 54.762 -0.276 RESID 484 (D): CB 40.090 40.090 41.080 -0.990 RESID 484 (D): H 8.215 8.215 8.272 -0.057 RESID 485 (C): N 114.917 114.917 118.558 -3.641 RESID 485 (C): HA 4.764 4.764 4.617 0.147 RESID 485 (C): C 172.623 172.623 173.137 -0.514 RESID 485 (C): CA 58.736 58.736 59.058 -0.322 RESID 485 (C): CB 28.711 28.711 27.714 0.997 RESID 485 (C): H 7.875 7.875 7.665 0.210 RESID 486 (V): N 122.703 122.703 120.828 1.875 RESID 486 (V): HA 4.885 4.885 4.486 0.399 RESID 486 (V): C 174.671 174.671 175.574 -0.903 RESID 486 (V): CA 62.191 62.191 60.983 1.208 RESID 486 (V): CB 31.878 31.878 32.399 -0.521 RESID 486 (V): H 7.775 7.775 7.551 0.224 RESID 487 (I): N 127.073 127.073 126.985 0.088 RESID 487 (I): HA 5.020 5.020 4.685 0.335 RESID 487 (I): CA 56.763 56.763 56.742 0.021 RESID 487 (I): CB 40.430 40.430 38.042 2.388 RESID 487 (I): H 9.441 9.441 9.168 0.273 RESID 488 (P): HA 4.798 4.798 5.081 -0.283 RESID 488 (P): C 174.156 174.156 176.559 -2.403 RESID 488 (P): CA 62.663 62.663 62.009 0.654 RESID 488 (P): CB 32.733 32.733 30.346 2.387 RESID 489 (F): N 128.443 128.443 126.786 1.657 RESID 489 (F): HA 5.295 5.295 4.539 0.756 RESID 489 (F): C 173.121 173.121 174.066 -0.945 RESID 489 (F): CA 55.966 55.966 57.895 -1.929 RESID 489 (F): CB 44.840 44.840 42.145 2.695 RESID 489 (F): H 9.412 9.412 8.905 0.507 RESID 490 (L): N 131.955 131.955 123.163 8.792 RESID 490 (L): HA 5.329 5.329 4.827 0.502 RESID 490 (L): C 172.959 172.959 173.779 -0.820 RESID 490 (L): CA 50.978 50.978 51.922 -0.944 RESID 490 (L): CB 43.677 43.677 44.610 -0.933 RESID 490 (L): H 8.632 8.632 7.666 0.966 RESID 491 (P): HA 5.309 5.309 4.523 0.786 RESID 491 (P): C 177.377 177.377 176.711 0.666 RESID 491 (P): CA 61.775 61.775 61.718 0.057 RESID 491 (P): CB 32.699 32.699 32.996 -0.297 RESID 492 (L): N 118.486 118.486 117.362 1.124 RESID 492 (L): HA 2.917 2.917 4.147 -1.230 RESID 492 (L): C 178.113 178.113 178.662 -0.549 RESID 492 (L): CA 57.082 57.082 56.346 0.736 RESID 492 (L): CB 42.076 42.076 41.876 0.200 RESID 492 (L): H 7.964 7.964 8.414 -0.450 RESID 493 (E): N 115.754 115.754 117.387 -1.633 RESID 493 (E): HA 3.953 3.953 4.134 -0.181 RESID 493 (E): C 177.226 177.226 176.048 1.178 RESID 493 (E): CA 59.863 59.863 58.024 1.839 RESID 493 (E): CB 29.576 29.576 29.985 -0.409 RESID 493 (E): H 10.158 10.158 8.611 1.547 RESID 494 (S): N 114.896 114.896 111.121 3.775 RESID 494 (S): HA 4.887 4.887 4.987 -0.100 RESID 494 (S): C 172.574 172.574 173.076 -0.502 RESID 494 (S): CA 56.566 56.566 57.186 -0.620 RESID 494 (S): CB 65.456 65.456 66.708 -1.252 RESID 494 (S): H 8.004 8.004 7.778 0.226 RESID 495 (S): N 116.610 116.610 114.638 1.972 RESID 495 (S): HA 4.900 4.900 4.914 -0.014 RESID 495 (S): CA 55.233 55.233 54.827 0.406 RESID 495 (S): CB 64.160 64.160 64.798 -0.638 RESID 495 (S): H 8.408 8.408 7.997 0.411 RESID 496 (P): HA 4.085 4.085 4.477 -0.392 RESID 496 (P): C 177.827 177.827 178.017 -0.190 RESID 496 (P): CA 65.064 65.064 64.950 0.114 RESID 496 (P): CB 31.532 31.532 31.842 -0.310 RESID 497 (A): N 118.439 118.439 121.342 -2.903 RESID 497 (A): HA 4.222 4.222 4.145 0.077 RESID 497 (A): C 178.406 178.406 178.472 -0.066 RESID 497 (A): CA 53.478 53.478 54.235 -0.757 RESID 497 (A): CB 18.556 18.556 18.261 0.295 RESID 497 (A): H 7.847 7.847 8.074 -0.227 RESID 498 (Q): N 115.038 115.038 115.536 -0.498 RESID 498 (Q): HA 4.253 4.253 4.231 0.022 RESID 498 (Q): C 176.017 176.017 176.236 -0.219 RESID 498 (Q): CA 56.201 56.201 56.369 -0.168 RESID 498 (Q): CB 29.422 29.422 28.936 0.486 RESID 498 (Q): H 7.731 7.731 7.848 -0.117 RESID 499 (L): N 118.979 118.979 118.219 0.760 RESID 499 (L): HA 4.456 4.456 4.434 0.022 RESID 499 (L): C 176.893 176.893 176.926 -0.033 RESID 499 (L): CA 53.915 53.915 53.941 -0.026 RESID 499 (L): CB 41.798 41.798 42.718 -0.919 RESID 499 (L): H 7.309 7.309 7.516 -0.207 RESID 500 (S): N 117.969 117.969 113.688 4.281 RESID 500 (S): HA 4.476 4.476 4.490 -0.014 RESID 500 (S): C 176.276 176.276 175.627 0.649 RESID 500 (S): CA 58.151 58.151 57.671 0.480 RESID 500 (S): CB 64.215 64.215 64.411 -0.196 RESID 500 (S): H 8.594 8.594 8.366 0.228 RESID 501 (S): N 119.474 119.474 114.980 4.494 RESID 501 (S): HA 4.262 4.262 4.482 -0.220 RESID 501 (S): C 176.280 176.280 174.878 1.402 RESID 501 (S): CA 61.372 61.372 59.742 1.630 RESID 501 (S): CB 62.704 62.704 62.716 -0.012 RESID 501 (S): H 9.124 9.124 8.772 0.352 RESID 502 (D): N 120.361 120.361 121.699 -1.338 RESID 502 (D): HA 4.545 4.545 4.823 -0.278 RESID 502 (D): C 177.585 177.585 177.821 -0.236 RESID 502 (D): CA 56.055 56.055 56.279 -0.224 RESID 502 (D): CB 40.505 40.505 41.168 -0.663 RESID 502 (D): H 8.519 8.519 8.116 0.403 RESID 503 (T): N 116.891 116.891 116.668 0.223 RESID 503 (T): HA 3.865 3.865 4.025 -0.160 RESID 503 (T): C 175.374 175.374 175.836 -0.462 RESID 503 (T): CA 66.725 66.725 65.935 0.790 RESID 503 (T): CB 68.424 68.424 68.464 -0.040 RESID 503 (T): H 7.943 7.943 8.305 -0.362 RESID 504 (A): N 122.073 122.073 122.721 -0.648 RESID 504 (A): HA 3.913 3.913 4.245 -0.332 RESID 504 (A): C 180.589 180.589 179.504 1.085 RESID 504 (A): CA 55.519 55.519 54.820 0.699 RESID 504 (A): CB 17.798 17.798 18.173 -0.375 RESID 504 (A): H 8.339 8.339 8.149 0.190 RESID 505 (S): N 112.529 112.529 113.689 -1.160 RESID 505 (S): HA 4.264 4.264 4.319 -0.055 RESID 505 (S): C 177.262 177.262 175.517 1.745 RESID 505 (S): CA 61.102 61.102 60.053 1.048 RESID 505 (S): CB 62.834 62.834 63.317 -0.483 RESID 505 (S): H 8.028 8.028 8.034 -0.006 RESID 506 (L): N 122.315 122.315 119.932 2.383 RESID 506 (L): HA 4.179 4.179 4.239 -0.060 RESID 506 (L): C 178.247 178.247 177.893 0.354 RESID 506 (L): CA 57.170 57.170 56.762 0.408 RESID 506 (L): CB 42.410 42.410 42.605 -0.195 RESID 506 (L): H 7.914 7.914 8.161 -0.247 RESID 507 (L): N 113.786 113.786 114.065 -0.279 RESID 507 (L): HA 4.388 4.388 4.797 -0.409 RESID 507 (L): C 176.983 176.983 176.921 0.062 RESID 507 (L): CA 53.773 53.773 54.681 -0.908 RESID 507 (L): CB 41.377 41.377 43.207 -1.830 RESID 507 (L): H 7.535 7.535 7.377 0.158 RESID 508 (S): N 114.943 114.943 115.857 -0.914 RESID 508 (S): HA 4.172 4.172 4.254 -0.082 RESID 508 (S): C 175.612 175.612 175.464 0.148 RESID 508 (S): CA 60.682 60.682 60.149 0.533 RESID 508 (S): CB 63.232 63.232 62.825 0.407 RESID 508 (S): H 7.294 7.294 7.841 -0.547 RESID 509 (G): N 112.678 112.678 113.077 -0.399 RESID 509 (G): C 173.877 173.877 173.811 0.066 RESID 509 (G): CA 45.151 45.151 44.657 0.494 RESID 509 (G): H 8.852 8.852 8.049 0.803 RESID 510 (L): N 119.823 119.823 122.460 -2.637 RESID 510 (L): HA 4.765 4.765 4.667 0.098 RESID 510 (L): C 177.267 177.267 176.898 0.369 RESID 510 (L): CA 53.729 53.729 53.685 0.044 RESID 510 (L): CB 42.739 42.739 43.246 -0.507 RESID 510 (L): H 7.665 7.665 8.284 -0.619 RESID 511 (V): N 125.049 125.049 123.192 1.857 RESID 511 (V): HA 3.855 3.855 3.837 0.018 RESID 511 (V): C 174.073 174.073 175.744 -1.671 RESID 511 (V): CA 63.436 63.436 63.120 0.316 RESID 511 (V): CB 31.604 31.604 32.083 -0.479 RESID 511 (V): H 8.984 8.984 8.441 0.543 RESID 512 (R): N 122.701 122.701 126.889 -4.188 RESID 512 (R): HA 4.843 4.843 4.308 0.535 RESID 512 (R): C 176.203 176.203 175.098 1.105 RESID 512 (R): CA 54.550 54.550 56.043 -1.493 RESID 512 (R): CB 32.540 32.540 30.692 1.849 RESID 512 (R): H 8.019 8.019 8.223 -0.204 RESID 513 (L): N 123.391 123.391 126.435 -3.044 RESID 513 (L): HA 4.516 4.516 4.567 -0.051 RESID 513 (L): C 173.815 173.815 175.082 -1.267 RESID 513 (L): CA 53.633 53.633 53.626 0.007 RESID 513 (L): CB 44.462 44.462 44.355 0.107 RESID 513 (L): H 8.517 8.517 8.642 -0.125 RESID 514 (D): N 122.790 122.790 120.819 1.971 RESID 514 (D): HA 4.848 4.848 4.227 0.621 RESID 514 (D): C 176.629 176.629 173.799 2.830 RESID 514 (D): CA 52.123 52.123 52.161 -0.038 RESID 514 (D): CB 41.785 41.785 43.289 -1.504 RESID 514 (D): H 8.688 8.688 7.523 1.165 RESID 515 (E): N 128.436 128.436 120.575 7.861 RESID 515 (E): HA 2.750 2.750 3.984 -1.234 RESID 515 (E): C 176.209 176.209 176.042 0.167 RESID 515 (E): CA 56.896 56.896 57.010 -0.114 RESID 515 (E): CB 30.960 30.960 31.969 -1.009 RESID 515 (E): H 8.598 8.598 8.096 0.502 RESID 516 (H): N 110.701 110.701 115.966 -5.265 RESID 516 (H): HA 4.081 4.081 4.801 -0.720 RESID 516 (H): C 175.565 175.565 174.682 0.883 RESID 516 (H): CA 56.858 56.858 54.463 2.395 RESID 516 (H): CB 27.897 27.897 29.762 -1.865 RESID 516 (H): H 8.553 8.553 7.486 1.067 RESID 517 (S): N 112.045 112.045 115.496 -3.451 RESID 517 (S): HA 4.308 4.308 4.602 -0.294 RESID 517 (S): C 177.157 177.157 175.314 1.843 RESID 517 (S): CA 58.186 58.186 56.918 1.268 RESID 517 (S): CB 63.986 63.986 64.487 -0.501 RESID 517 (S): H 7.512 7.512 7.832 -0.320 RESID 518 (Q): N 127.884 127.884 122.228 5.656 RESID 518 (Q): HA 4.297 4.297 4.528 -0.231 RESID 518 (Q): C 177.235 177.235 175.812 1.423 RESID 518 (Q): CA 58.422 58.422 56.653 1.769 RESID 518 (Q): CB 28.735 28.735 29.118 -0.383 RESID 518 (Q): H 9.310 9.310 8.806 0.504 RESID 519 (I): N 111.667 111.667 119.543 -7.876 RESID 519 (I): HA 4.798 4.798 4.321 0.477 RESID 519 (I): C 175.253 175.253 176.557 -1.304 RESID 519 (I): CA 60.200 60.200 60.926 -0.726 RESID 519 (I): CB 38.015 38.015 40.095 -2.080 RESID 519 (I): H 7.921 7.921 8.064 -0.143 RESID 520 (F): N 121.682 121.682 123.342 -1.660 RESID 520 (F): HA 4.072 4.072 3.942 0.130 RESID 520 (F): C 175.723 175.723 176.335 -0.612 RESID 520 (F): CA 61.984 61.984 60.715 1.269 RESID 520 (F): CB 39.425 39.425 38.191 1.234 RESID 520 (F): H 7.367 7.367 8.326 -0.959 RESID 521 (A): N 118.619 118.619 121.904 -3.285 RESID 521 (A): HA 3.617 3.617 3.387 0.230 RESID 521 (A): C 180.586 180.586 179.492 1.094 RESID 521 (A): CA 55.880 55.880 54.968 0.912 RESID 521 (A): CB 17.752 17.752 18.040 -0.288 RESID 521 (A): H 8.944 8.944 8.364 0.580 RESID 522 (R): N 119.417 119.417 117.293 2.124 RESID 522 (R): HA 4.070 4.070 4.109 -0.039 RESID 522 (R): C 178.525 178.525 178.161 0.364 RESID 522 (R): CA 58.514 58.514 58.180 0.334 RESID 522 (R): CB 29.929 29.929 29.778 0.151 RESID 522 (R): H 7.688 7.688 8.366 -0.678 RESID 523 (K): N 120.201 120.201 118.496 1.705 RESID 523 (K): HA 3.998 3.998 4.217 -0.219 RESID 523 (K): C 180.766 180.766 178.570 2.196 RESID 523 (K): CA 59.113 59.113 58.009 1.104 RESID 523 (K): CB 31.681 31.681 32.495 -0.814 RESID 523 (K): H 8.144 8.144 7.530 0.614 RESID 524 (V): N 122.946 122.946 120.927 2.019 RESID 524 (V): HA 3.206 3.206 3.902 -0.696 RESID 524 (V): C 177.447 177.447 177.196 0.251 RESID 524 (V): CA 67.707 67.707 65.017 2.690 RESID 524 (V): CB 31.564 31.564 31.684 -0.120 RESID 524 (V): H 8.499 8.499 8.157 0.342 RESID 525 (A): N 121.366 121.366 120.802 0.564 RESID 525 (A): HA 4.059 4.059 4.036 0.023 RESID 525 (A): C 179.495 179.495 178.891 0.604 RESID 525 (A): CA 54.805 54.805 54.700 0.105 RESID 525 (A): CB 17.868 17.868 18.090 -0.222 RESID 525 (A): H 7.531 7.531 8.253 -0.722 RESID 526 (N): N 112.552 112.552 115.404 -2.852 RESID 526 (N): HA 4.485 4.485 4.636 -0.151 RESID 526 (N): C 176.029 176.029 177.788 -1.759 RESID 526 (N): CA 54.791 54.791 55.719 -0.928 RESID 526 (N): CB 39.349 39.349 38.229 1.120 RESID 526 (N): H 7.811 7.811 7.572 0.239 RESID 527 (T): N 116.217 116.217 116.563 -0.346 RESID 527 (T): HA 3.811 3.811 3.917 -0.106 RESID 527 (T): C 174.620 174.620 175.947 -1.327 RESID 527 (T): CA 65.862 65.862 64.918 0.944 RESID 527 (T): CB 69.388 69.388 68.881 0.507 RESID 527 (T): H 7.710 7.710 7.757 -0.047 RESID 528 (F): N 119.741 119.741 121.739 -1.998 RESID 528 (F): HA 4.222 4.222 4.060 0.162 RESID 528 (F): C 174.476 174.476 174.990 -0.514 RESID 528 (F): CA 56.401 56.401 56.547 -0.146 RESID 528 (F): CB 37.728 37.728 36.639 1.089 RESID 528 (F): H 7.733 7.733 8.075 -0.342 RESID 529 (K): N 119.379 119.379 121.621 -2.242 RESID 529 (K): HA 4.604 4.604 4.242 0.362 RESID 529 (K): C 176.161 176.161 176.082 0.079 RESID 529 (K): CA 54.778 54.778 57.002 -2.224 RESID 529 (K): CB 32.836 32.836 32.096 0.739 RESID 529 (K): H 7.092 7.092 7.248 -0.156 RESID 530 (P): HA 4.332 4.332 4.288 0.044 RESID 530 (P): C 178.716 178.716 177.824 0.892 RESID 530 (P): CA 66.015 66.015 65.385 0.631 RESID 530 (P): CB 32.163 32.163 31.889 0.274 RESID 531 (H): N 114.389 114.389 117.626 -3.237 RESID 531 (H): HA 4.511 4.511 4.332 0.179 RESID 531 (H): C 177.418 177.418 177.436 -0.018 RESID 531 (H): CA 58.915 58.915 58.343 0.572 RESID 531 (H): CB 28.954 28.954 28.046 0.908 RESID 531 (H): H 8.886 8.886 8.251 0.635 RESID 532 (R): N 120.008 120.008 119.329 0.679 RESID 532 (R): HA 4.275 4.275 4.343 -0.068 RESID 532 (R): C 178.359 178.359 177.893 0.466 RESID 532 (R): CA 57.885 57.885 58.193 -0.308 RESID 532 (R): CB 30.175 30.175 30.287 -0.112 RESID 532 (R): H 7.484 7.484 7.905 -0.421 RESID 533 (L): N 119.739 119.739 121.361 -1.622 RESID 533 (L): HA 4.155 4.155 4.193 -0.038 RESID 533 (L): C 179.339 179.339 179.709 -0.370 RESID 533 (L): CA 57.764 57.764 58.852 -1.088 RESID 533 (L): CB 40.910 40.910 41.523 -0.612 RESID 533 (L): H 7.914 7.914 8.086 -0.172 RESID 534 (Q): N 118.297 118.297 118.657 -0.360 RESID 534 (Q): HA 4.063 4.063 4.071 -0.008 RESID 534 (Q): C 178.342 178.342 178.095 0.247 RESID 534 (Q): CA 58.353 58.353 58.918 -0.565 RESID 534 (Q): CB 28.372 28.372 28.114 0.258 RESID 534 (Q): H 8.500 8.500 8.361 0.139 RESID 535 (A): N 122.656 122.656 121.934 0.722 RESID 535 (A): HA 4.228 4.228 4.207 0.021 RESID 535 (A): C 180.402 180.402 178.727 1.675 RESID 535 (A): CA 54.676 54.676 53.728 0.948 RESID 535 (A): CB 18.251 18.251 18.330 -0.079 RESID 535 (A): H 7.927 7.927 7.749 0.178 RESID 536 (R): N 118.026 118.026 116.829 1.197 RESID 536 (R): HA 4.222 4.222 4.035 0.187 RESID 536 (R): C 178.212 178.212 177.896 0.316 RESID 536 (R): CA 57.615 57.615 58.258 -0.643 RESID 536 (R): CB 28.892 28.892 29.996 -1.104 RESID 536 (R): H 7.999 7.999 7.933 0.066 RESID 537 (K): N 121.601 121.601 118.836 2.765 RESID 537 (K): HA 3.203 3.203 4.290 -1.087 RESID 537 (K): C 177.673 177.673 177.708 -0.035 RESID 537 (K): CA 58.975 58.975 57.776 1.199 RESID 537 (K): CB 32.123 32.123 32.193 -0.070 RESID 537 (K): H 8.030 8.030 7.628 0.402 RESID 538 (A): N 121.203 121.203 123.099 -1.896 RESID 538 (A): HA 4.118 4.118 4.087 0.031 RESID 538 (A): C 180.306 180.306 179.178 1.128 RESID 538 (A): CA 54.621 54.621 54.866 -0.245 RESID 538 (A): CB 18.087 18.087 17.996 0.091 RESID 538 (A): H 8.129 8.129 7.446 0.683 RESID 539 (M): N 117.981 117.981 115.258 2.723 RESID 539 (M): HA 4.247 4.247 4.436 -0.189 RESID 539 (M): C 177.675 177.675 178.521 -0.846 RESID 539 (M): CA 57.837 57.837 58.479 -0.642 RESID 539 (M): CB 32.607 32.607 33.196 -0.589 RESID 539 (M): H 7.821 7.821 7.751 0.070 RESID 540 (W): N 122.038 122.038 121.326 0.712 RESID 540 (W): HA 4.392 4.392 4.177 0.215 RESID 540 (W): C 177.624 177.624 178.434 -0.810 RESID 540 (W): CA 60.142 60.142 59.394 0.748 RESID 540 (W): CB 28.595 28.595 29.533 -0.938 RESID 540 (W): H 7.884 7.884 8.054 -0.170 RESID 541 (R): N 119.798 119.798 117.831 1.967 RESID 541 (R): HA 3.493 3.493 3.842 -0.349 RESID 541 (R): C 177.930 177.930 177.807 0.123 RESID 541 (R): CA 58.114 58.114 59.501 -1.387 RESID 541 (R): CB 30.185 30.185 29.315 0.870 RESID 541 (R): H 8.418 8.418 8.900 -0.482 RESID 542 (K): N 119.514 119.514 119.840 -0.326 RESID 542 (K): HA 4.062 4.062 4.052 0.010 RESID 542 (K): C 178.340 178.340 178.971 -0.631 RESID 542 (K): CA 58.531 58.531 59.127 -0.597 RESID 542 (K): CB 32.362 32.362 32.037 0.325 RESID 542 (K): H 7.761 7.761 8.338 -0.577 RESID 543 (E): N 119.434 119.434 117.551 1.883 RESID 543 (E): HA 4.037 4.037 4.159 -0.122 RESID 543 (E): C 178.129 178.129 178.120 0.009 RESID 543 (E): CA 58.090 58.090 58.065 0.025 RESID 543 (E): CB 29.169 29.169 29.166 0.003 RESID 543 (E): H 7.951 7.951 8.172 -0.221 RESID 544 (Q): N 118.371 118.371 118.202 0.169 RESID 544 (Q): HA 3.836 3.836 4.194 -0.358 RESID 544 (Q): C 177.303 177.303 176.854 0.449 RESID 544 (Q): CA 57.026 57.026 56.470 0.556 RESID 544 (Q): CB 28.677 28.677 28.867 -0.190 RESID 544 (Q): H 8.034 8.034 7.557 0.477 N HA C CA CB H RESID 388 (S): 2.743 -0.214 0.743 -0.106 -0.225 0.168 RESID 389 (S): 1.359 -0.034 0.282 0.570 0.197 0.864 RESID 390 (S): 0.770 0.223 -0.426 -0.307 -0.351 0.484 RESID 391 (E): -0.145 0.023 0.854 0.529 -0.638 -0.213 RESID 392 (Q): 2.517 -0.274 0.160 0.188 -1.736 -0.127 RESID 393 (K): 0.939 -0.395 -1.104 1.014 -0.866 -0.371 RESID 394 (F): 0.705 0.175 -0.061 -1.820 1.161 -0.628 RESID 395 (Y): 1.556 -0.066 0.979 1.061 -1.522 0.832 RESID 396 (N): 1.731 -0.001 2.230 2.449 -2.062 -0.027 RESID 397 (F): -5.059 0.761 -1.176 -0.564 0.518 -0.407 RESID 398 (V): -5.266 0.434 -1.712 -1.942 0.661 -0.195 RESID 399 (I): -4.344 0.178 -0.990 -0.327 1.377 0.339 RESID 400 (L): 0.849 1.085 0.909 -1.252 0.758 0.618 RESID 401 (H): -4.337 0.801 0.297 -1.228 2.336 0.355 RESID 402 (A): 2.343 0.093 3.977 -0.547 -0.895 0.593 RESID 403 (R): 13.124 -0.224 2.248 2.763 -0.614 1.330 RESID 404 (A): -0.640 -0.300 0.973 1.932 0.227 0.823 RESID 405 (D): -5.211 0.113 0.643 -0.775 1.181 -0.678 RESID 406 (E): 1.034 -0.686 -0.966 0.178 -0.084 -0.658 RESID 407 (H): -2.438 0.021 0.235 0.605 -0.307 0.109 RESID 408 (I): 1.387 0.159 -0.219 0.776 0.899 -0.199 RESID 409 (A): -0.486 -0.261 -0.874 0.866 -0.251 0.148 RESID 410 (L): -1.487 -0.151 -0.463 0.343 0.102 -0.385 RESID 411 (R): 3.089 -0.204 1.955 1.469 -1.557 -0.519 RESID 412 (V): -0.620 -0.505 -0.001 1.775 -0.641 0.616 RESID 413 (R): 0.950 -0.348 -1.593 0.929 0.266 0.293 RESID 414 (E): -2.778 -0.135 0.494 0.430 -0.077 0.044 RESID 415 (K): 2.700 0.153 -1.366 0.372 0.896 0.736 RESID 416 (L): -1.300 -0.041 0.689 0.103 -0.160 -0.198 RESID 417 (E): 0.255 0.136 3.094 0.118 -0.408 -0.040 RESID 418 (A): 3.392 0.098 0.348 0.312 -0.778 0.374 RESID 419 (L): 1.682 0.347 -1.377 -1.745 -0.497 -0.037 RESID 420 (G): 1.879 ----- -0.130 -0.009 ----- -0.247 RESID 421 (V): -0.550 0.468 ----- -1.859 -0.927 0.096 RESID 422 (P): ----- -0.081 -0.929 -0.112 -0.158 ----- RESID 423 (D): -6.085 -0.100 -2.381 -0.997 -1.848 0.227 RESID 424 (G): -3.897 ----- 0.982 -2.094 ----- -0.045 RESID 425 (A): -2.421 0.362 1.845 -0.678 3.236 0.264 RESID 426 (T): -1.071 0.300 -0.081 -0.165 -0.871 0.371 RESID 427 (F): -1.453 -0.414 -2.967 1.990 -0.274 0.623 RESID 428 (C): 6.518 -1.090 -0.027 -0.065 -3.799 -0.274 RESID 429 (E): 4.861 -0.242 -1.476 -0.974 -0.552 -0.117 RESID 430 (D): -7.051 0.096 1.129 -1.646 0.198 -0.512 RESID 431 (F): -7.198 -0.040 0.536 0.517 0.175 -0.755 RESID 432 (Q): -1.727 0.315 0.846 -0.466 3.700 -0.423 RESID 433 (V): 3.991 -0.361 0.235 2.430 -1.139 0.436 RESID 434 (H): 3.745 0.090 -1.199 -0.635 -0.729 1.366 RESID 435 (G): 1.829 ----- -2.032 -0.461 ----- 0.530 RESID 436 (R): -0.789 -0.170 0.526 -0.125 -0.006 0.285 RESID 437 (G): 5.240 ----- 0.470 0.341 ----- 0.339 RESID 438 (E): 1.363 -0.203 0.597 0.759 -1.454 0.649 RESID 439 (L): 2.282 -0.292 0.735 1.411 -1.809 0.589 RESID 440 (S): 0.646 -0.109 0.113 0.909 0.706 0.381 RESID 441 (C): ----- -0.947 ----- -2.703 ----- ----- RESID 442 (L): ----- -1.155 0.493 -0.191 0.178 ----- RESID 443 (Q): 0.161 -0.587 -0.565 1.307 0.563 0.274 RESID 444 (D): -2.875 -0.148 1.138 -0.179 0.103 -0.906 RESID 445 (A): -0.388 -0.609 -1.713 0.580 -1.480 -0.167 RESID 446 (I): -0.785 -0.069 2.049 -1.192 -0.601 0.352 RESID 447 (D): 0.935 -0.110 -0.250 0.759 -0.101 1.161 RESID 448 (H): -6.850 0.190 -4.200 -2.865 -1.783 -1.012 RESID 449 (S): -3.093 0.653 0.021 -1.029 1.793 -0.896 RESID 450 (A): -3.919 0.400 0.514 0.028 -0.209 -0.567 RESID 451 (F): -1.637 0.437 -0.583 0.800 3.055 -0.750 RESID 452 (I): -0.242 0.375 -1.142 -1.380 1.502 0.216 RESID 453 (I): -1.627 0.497 0.191 -1.252 -0.764 1.017 RESID 454 (L): -3.037 0.103 -1.428 -0.545 0.441 -0.657 RESID 455 (L): -1.820 0.059 -2.007 1.214 0.312 -1.007 RESID 456 (L): 0.399 -0.514 -1.546 1.105 1.280 0.554 RESID 457 (T): 0.639 -0.154 0.497 0.060 0.682 -1.010 RESID 458 (S): -3.950 0.167 -0.426 0.041 0.115 0.282 RESID 459 (N): -1.597 -0.082 -0.121 0.174 0.127 0.623 RESID 460 (F): 4.154 -0.159 0.255 1.391 -0.462 -0.363 RESID 461 (D): ----- 0.113 0.297 -0.255 -2.733 ----- RESID 462 (C): 3.555 -0.814 -0.965 2.337 -2.184 -0.171 RESID 463 (R): -1.217 -0.109 0.281 0.810 0.381 0.045 RESID 464 (L): 0.108 -0.106 1.695 -0.779 0.571 -0.924 RESID 465 (S): -1.966 0.275 -0.401 0.877 0.499 0.030 RESID 466 (L): -3.511 -0.023 0.836 -0.076 -0.267 -0.022 RESID 467 (H): -1.242 0.282 0.062 0.031 -0.949 -0.397 RESID 468 (Q): 0.207 0.205 1.048 0.372 -0.070 0.007 RESID 469 (V): 0.262 -0.060 -0.568 1.057 0.327 0.859 RESID 470 (N): -0.254 0.017 0.626 0.094 -0.485 0.067 RESID 471 (Q): -1.229 -0.010 0.102 0.018 0.209 0.003 RESID 472 (A): 0.133 0.402 0.572 -0.626 0.099 -0.484 RESID 473 (M): -1.779 0.207 -1.715 -1.130 0.361 0.023 RESID 474 (M): 0.240 0.155 -0.748 -1.151 0.838 -0.338 RESID 475 (S): -1.380 -0.018 -0.835 0.362 0.054 -0.464 RESID 476 (N): -0.067 -0.146 1.080 0.064 0.121 -0.350 RESID 477 (L): -0.114 -0.316 0.502 0.486 -0.263 0.292 RESID 478 (T): -3.101 0.146 -0.471 -1.613 1.189 0.037 RESID 479 (R): 1.661 -0.145 -0.990 -1.563 -0.094 -0.318 RESID 480 (Q): 4.321 -0.114 -0.295 0.997 -0.103 0.306 RESID 481 (G): -2.011 ----- -1.506 -0.903 ----- 0.670 RESID 482 (S): 0.395 -0.164 ----- 1.553 -0.770 -0.519 RESID 483 (P): ----- -0.147 0.567 1.087 -0.080 ----- RESID 484 (D): -2.225 -0.080 0.826 -0.276 -0.990 -0.057 RESID 485 (C): -3.641 0.147 -0.514 -0.322 0.997 0.210 RESID 486 (V): 1.875 0.399 -0.903 1.208 -0.521 0.224 RESID 487 (I): 0.088 0.335 ----- 0.021 2.388 0.273 RESID 488 (P): ----- -0.283 -2.403 0.654 2.387 ----- RESID 489 (F): 1.657 0.756 -0.945 -1.929 2.695 0.507 RESID 490 (L): 8.792 0.502 -0.820 -0.944 -0.933 0.966 RESID 491 (P): ----- 0.786 0.666 0.057 -0.297 ----- RESID 492 (L): 1.124 -1.230 -0.549 0.736 0.200 -0.450 RESID 493 (E): -1.633 -0.181 1.178 1.839 -0.409 1.547 RESID 494 (S): 3.775 -0.100 -0.502 -0.620 -1.252 0.226 RESID 495 (S): 1.972 -0.014 ----- 0.406 -0.638 0.411 RESID 496 (P): ----- -0.392 -0.190 0.114 -0.310 ----- RESID 497 (A): -2.903 0.077 -0.066 -0.757 0.295 -0.227 RESID 498 (Q): -0.498 0.022 -0.219 -0.168 0.486 -0.117 RESID 499 (L): 0.760 0.022 -0.033 -0.026 -0.919 -0.207 RESID 500 (S): 4.281 -0.014 0.649 0.480 -0.196 0.228 RESID 501 (S): 4.494 -0.220 1.402 1.630 -0.012 0.352 RESID 502 (D): -1.338 -0.278 -0.236 -0.224 -0.663 0.403 RESID 503 (T): 0.223 -0.160 -0.462 0.790 -0.040 -0.362 RESID 504 (A): -0.648 -0.332 1.085 0.699 -0.375 0.190 RESID 505 (S): -1.160 -0.055 1.745 1.048 -0.483 -0.006 RESID 506 (L): 2.383 -0.060 0.354 0.408 -0.195 -0.247 RESID 507 (L): -0.279 -0.409 0.062 -0.908 -1.830 0.158 RESID 508 (S): -0.914 -0.082 0.148 0.533 0.407 -0.547 RESID 509 (G): -0.399 ----- 0.066 0.494 ----- 0.803 RESID 510 (L): -2.637 0.098 0.369 0.044 -0.507 -0.619 RESID 511 (V): 1.857 0.018 -1.671 0.316 -0.479 0.543 RESID 512 (R): -4.188 0.535 1.105 -1.493 1.849 -0.204 RESID 513 (L): -3.044 -0.051 -1.267 0.007 0.107 -0.125 RESID 514 (D): 1.971 0.621 2.830 -0.038 -1.504 1.165 RESID 515 (E): 7.861 -1.234 0.167 -0.114 -1.009 0.502 RESID 516 (H): -5.265 -0.720 0.883 2.395 -1.865 1.067 RESID 517 (S): -3.451 -0.294 1.843 1.268 -0.501 -0.320 RESID 518 (Q): 5.656 -0.231 1.423 1.769 -0.383 0.504 RESID 519 (I): -7.876 0.477 -1.304 -0.726 -2.080 -0.143 RESID 520 (F): -1.660 0.130 -0.612 1.269 1.234 -0.959 RESID 521 (A): -3.285 0.230 1.094 0.912 -0.288 0.580 RESID 522 (R): 2.124 -0.039 0.364 0.334 0.151 -0.678 RESID 523 (K): 1.705 -0.219 2.196 1.104 -0.814 0.614 RESID 524 (V): 2.019 -0.696 0.251 2.690 -0.120 0.342 RESID 525 (A): 0.564 0.023 0.604 0.105 -0.222 -0.722 RESID 526 (N): -2.852 -0.151 -1.759 -0.928 1.120 0.239 RESID 527 (T): -0.346 -0.106 -1.327 0.944 0.507 -0.047 RESID 528 (F): -1.998 0.162 -0.514 -0.146 1.089 -0.342 RESID 529 (K): -2.242 0.362 0.079 -2.224 0.739 -0.156 RESID 530 (P): ----- 0.044 0.892 0.631 0.274 ----- RESID 531 (H): -3.237 0.179 -0.018 0.572 0.908 0.635 RESID 532 (R): 0.679 -0.068 0.466 -0.308 -0.112 -0.421 RESID 533 (L): -1.622 -0.038 -0.370 -1.088 -0.612 -0.172 RESID 534 (Q): -0.360 -0.008 0.247 -0.565 0.258 0.139 RESID 535 (A): 0.722 0.021 1.675 0.948 -0.079 0.178 RESID 536 (R): 1.197 0.187 0.316 -0.643 -1.104 0.066 RESID 537 (K): 2.765 -1.087 -0.035 1.199 -0.070 0.402 RESID 538 (A): -1.896 0.031 1.128 -0.245 0.091 0.683 RESID 539 (M): 2.723 -0.189 -0.846 -0.642 -0.589 0.070 RESID 540 (W): 0.712 0.215 -0.810 0.748 -0.938 -0.170 RESID 541 (R): 1.967 -0.349 0.123 -1.387 0.870 -0.482 RESID 542 (K): -0.326 0.010 -0.631 -0.597 0.325 -0.577 RESID 543 (E): 1.883 -0.122 0.009 0.025 0.003 -0.221 RESID 544 (Q): 0.169 -0.358 0.449 0.556 -0.190 0.477 DATA CS_STAT_INFO N RMS: 3.061 ppm Count: 149 Average Difference: 0.102 +/- 3.069 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 164 Average Difference: 0.036 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 153 Average Difference: -0.022 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 158 Average Difference: -0.108 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 151 Average Difference: 0.076 +/- 1.087 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 149 Average Difference: -0.066 +/- 0.527 ppm