For BMRB entry 17742: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 121.770 1.837 RESID 335 (R): HA 4.382 4.382 4.565 -0.183 RESID 335 (R): CA 56.926 56.926 55.390 1.536 RESID 335 (R): H 9.161 9.161 8.463 0.698 RESID 336 (L): N 122.412 122.412 120.531 1.881 RESID 336 (L): CB 42.172 42.172 41.714 0.459 RESID 336 (L): H 8.775 8.775 7.625 1.150 RESID 337 (L): HA 3.669 3.669 4.314 -0.645 RESID 337 (L): CA 59.053 59.053 58.771 0.282 RESID 337 (L): CB 40.447 40.447 41.892 -1.445 RESID 338 (W): N 114.197 114.197 115.496 -1.299 RESID 338 (W): HA 3.747 3.747 4.622 -0.875 RESID 338 (W): CA 60.071 60.071 58.944 1.127 RESID 338 (W): CB 28.481 28.481 28.508 -0.027 RESID 338 (W): H 7.595 7.595 7.490 0.105 RESID 339 (D): HA 3.648 3.648 4.628 -0.980 RESID 339 (D): C 177.491 177.491 177.929 -0.438 RESID 339 (D): CA 56.197 56.197 57.221 -1.024 RESID 339 (D): CB 41.702 41.702 40.939 0.763 RESID 340 (Y): N 120.786 120.786 121.712 -0.926 RESID 340 (Y): HA 3.851 3.851 4.101 -0.250 RESID 340 (Y): C 177.016 177.016 177.721 -0.705 RESID 340 (Y): CA 61.921 61.921 61.186 0.735 RESID 340 (Y): CB 39.202 39.202 38.597 0.605 RESID 340 (Y): H 7.929 7.929 7.675 0.254 RESID 341 (V): N 114.828 114.828 119.440 -4.612 RESID 341 (V): HA 2.982 2.982 3.499 -0.517 RESID 341 (V): C 176.795 176.795 177.285 -0.490 RESID 341 (V): CA 66.855 66.855 65.991 0.864 RESID 341 (V): CB 31.152 31.152 31.485 -0.333 RESID 341 (V): H 8.291 8.291 8.593 -0.302 RESID 342 (Y): N 119.177 119.177 119.894 -0.717 RESID 342 (Y): HA 3.617 3.617 3.874 -0.257 RESID 342 (Y): C 178.765 178.765 176.810 1.955 RESID 342 (Y): CA 62.960 62.960 61.075 1.885 RESID 342 (Y): CB 38.232 38.232 38.304 -0.073 RESID 342 (Y): H 7.712 7.712 7.835 -0.123 RESID 343 (Q): N 118.873 118.873 118.098 0.775 RESID 343 (Q): HA 3.833 3.833 3.987 -0.154 RESID 343 (Q): C 179.917 179.917 178.647 1.270 RESID 343 (Q): CA 58.821 58.821 58.191 0.630 RESID 343 (Q): CB 27.649 27.649 28.597 -0.948 RESID 343 (Q): H 8.076 8.076 7.471 0.605 RESID 344 (L): N 121.381 121.381 120.302 1.079 RESID 344 (L): HA 3.611 3.611 3.625 -0.014 RESID 344 (L): C 179.861 179.861 179.047 0.814 RESID 344 (L): CA 58.121 58.121 57.098 1.023 RESID 344 (L): CB 41.382 41.382 41.442 -0.060 RESID 344 (L): H 7.772 7.772 7.490 0.282 RESID 345 (L): N 116.801 116.801 116.425 0.376 RESID 345 (L): HA 3.513 3.513 3.970 -0.457 RESID 345 (L): C 178.221 178.221 177.971 0.250 RESID 345 (L): CA 56.568 56.568 56.463 0.105 RESID 345 (L): CB 41.431 41.431 41.165 0.266 RESID 345 (L): H 7.546 7.546 7.456 0.090 RESID 346 (S): N 112.511 112.511 112.198 0.313 RESID 346 (S): HA 4.542 4.542 4.517 0.025 RESID 346 (S): C 172.510 172.510 174.058 -1.548 RESID 346 (S): CA 58.891 58.891 58.291 0.600 RESID 346 (S): CB 63.993 63.993 63.740 0.253 RESID 346 (S): H 7.277 7.277 7.339 -0.062 RESID 347 (D): N 122.234 122.234 121.062 1.172 RESID 347 (D): HA 4.969 4.969 4.925 0.044 RESID 347 (D): C 175.703 175.703 176.125 -0.422 RESID 347 (D): CA 52.761 52.761 53.581 -0.820 RESID 347 (D): CB 43.427 43.427 43.989 -0.562 RESID 347 (D): H 7.353 7.353 7.538 -0.185 RESID 348 (S): N 120.139 120.139 119.412 0.727 RESID 348 (S): HA 4.371 4.371 4.344 0.027 RESID 348 (S): C 176.259 176.259 176.188 0.071 RESID 348 (S): CA 61.131 61.131 59.908 1.223 RESID 348 (S): CB 63.177 63.177 63.166 0.011 RESID 348 (S): H 8.691 8.691 8.852 -0.161 RESID 349 (R): N 122.716 122.716 123.152 -0.436 RESID 349 (R): HA 4.114 4.114 3.859 0.255 RESID 349 (R): C 178.154 178.154 177.890 0.264 RESID 349 (R): CA 58.531 58.531 58.933 -0.402 RESID 349 (R): CB 29.794 29.794 29.681 0.113 RESID 349 (R): H 8.586 8.586 7.468 1.118 RESID 350 (Y): N 116.201 116.201 116.887 -0.686 RESID 350 (Y): HA 4.883 4.883 4.810 0.073 RESID 350 (Y): C 177.029 177.029 176.246 0.783 RESID 350 (Y): CA 58.741 58.741 56.547 2.194 RESID 350 (Y): CB 37.642 37.642 36.139 1.503 RESID 350 (Y): H 8.291 8.291 7.384 0.907 RESID 351 (E): N 120.803 120.803 120.680 0.123 RESID 351 (E): HA 4.466 4.466 4.178 0.288 RESID 351 (E): C 176.324 176.324 177.393 -1.069 RESID 351 (E): CA 59.132 59.132 59.033 0.099 RESID 351 (E): CB 29.864 29.864 28.815 1.049 RESID 351 (E): H 7.513 7.513 7.824 -0.311 RESID 352 (N): N 114.531 114.531 115.240 -0.709 RESID 352 (N): HA 4.492 4.492 4.598 -0.106 RESID 352 (N): C 174.497 174.497 175.419 -0.922 RESID 352 (N): CA 54.122 54.122 53.665 0.457 RESID 352 (N): CB 36.935 36.935 38.972 -2.038 RESID 352 (N): H 8.649 8.649 8.077 0.572 RESID 353 (F): N 115.501 115.501 116.313 -0.812 RESID 353 (F): HA 4.751 4.751 4.591 0.160 RESID 353 (F): C 176.442 176.442 174.909 1.533 RESID 353 (F): CB 41.502 41.502 42.174 -0.672 RESID 353 (F): H 8.555 8.555 7.945 0.610 RESID 354 (I): N 120.734 120.734 117.837 2.897 RESID 354 (I): HA 5.059 5.059 5.010 0.049 RESID 354 (I): C 179.332 179.332 173.200 6.132 RESID 354 (I): CA 59.831 59.831 60.391 -0.560 RESID 354 (I): CB 40.623 40.623 41.935 -1.312 RESID 354 (I): H 8.428 8.428 8.733 -0.305 RESID 355 (R): N 121.187 121.187 123.240 -2.053 RESID 355 (R): HA 4.904 4.904 4.811 0.093 RESID 355 (R): C 175.152 175.152 174.032 1.120 RESID 355 (R): CA 54.529 54.529 54.244 0.285 RESID 355 (R): CB 33.599 33.599 33.349 0.250 RESID 355 (R): H 8.671 8.671 8.844 -0.173 RESID 356 (W): N 122.024 122.024 122.385 -0.361 RESID 356 (W): HA 4.884 4.884 4.772 0.112 RESID 356 (W): C 176.642 176.642 176.761 -0.119 RESID 356 (W): CA 57.960 57.960 57.711 0.249 RESID 356 (W): CB 30.634 30.634 29.684 0.950 RESID 356 (W): H 9.159 9.159 8.834 0.325 RESID 357 (E): N 125.331 125.331 124.946 0.385 RESID 357 (E): HA 4.681 4.681 4.452 0.229 RESID 357 (E): C 176.775 176.775 176.235 0.540 RESID 357 (E): CA 56.990 56.990 57.914 -0.924 RESID 357 (E): CB 31.579 31.579 30.989 0.590 RESID 357 (E): H 9.504 9.504 8.589 0.915 RESID 358 (D): N 116.213 116.213 119.183 -2.970 RESID 358 (D): HA 4.771 4.771 4.886 -0.115 RESID 358 (D): C 176.167 176.167 175.364 0.803 RESID 358 (D): CA 53.541 53.541 53.612 -0.071 RESID 358 (D): CB 41.932 41.932 42.209 -0.277 RESID 358 (D): H 7.846 7.846 8.316 -0.470 RESID 359 (K): N 127.762 127.762 125.676 2.086 RESID 359 (K): HA 3.157 3.157 3.406 -0.249 RESID 359 (K): C 178.776 178.776 177.830 0.946 RESID 359 (K): CA 60.229 60.229 58.664 1.565 RESID 359 (K): CB 32.734 32.734 32.164 0.570 RESID 359 (K): H 9.216 9.216 8.618 0.598 RESID 360 (E): N 119.601 119.601 118.980 0.621 RESID 360 (E): HA 3.925 3.925 4.073 -0.148 RESID 360 (E): C 178.684 178.684 178.074 0.610 RESID 360 (E): CA 59.570 59.570 58.578 0.992 RESID 360 (E): CB 29.177 29.177 29.659 -0.482 RESID 360 (E): H 8.340 8.340 8.021 0.319 RESID 361 (S): N 113.301 113.301 113.355 -0.054 RESID 361 (S): HA 4.494 4.494 4.374 0.120 RESID 361 (S): C 172.357 172.357 174.247 -1.890 RESID 361 (S): CA 58.807 58.807 60.448 -1.641 RESID 361 (S): CB 63.768 63.768 63.671 0.097 RESID 361 (S): H 7.463 7.463 8.819 -1.356 RESID 362 (K): N 115.170 115.170 113.706 1.464 RESID 362 (K): HA 3.910 3.910 4.204 -0.294 RESID 362 (K): C 175.500 175.500 175.259 0.241 RESID 362 (K): CA 57.630 57.630 56.973 0.657 RESID 362 (K): CB 29.801 29.801 29.802 -0.000 RESID 362 (K): H 7.752 7.752 7.734 0.018 RESID 363 (I): N 118.274 118.274 121.118 -2.844 RESID 363 (I): HA 5.375 5.375 5.011 0.364 RESID 363 (I): C 177.068 177.068 175.792 1.276 RESID 363 (I): CA 60.428 60.428 60.655 -0.227 RESID 363 (I): CB 40.206 40.206 37.888 2.318 RESID 363 (I): H 8.262 8.262 8.263 -0.001 RESID 364 (F): N 128.285 128.285 126.555 1.730 RESID 364 (F): HA 5.566 5.566 5.325 0.241 RESID 364 (F): C 179.560 179.560 172.971 6.589 RESID 364 (F): CA 55.080 55.080 55.107 -0.027 RESID 364 (F): CB 44.097 44.097 42.641 1.456 RESID 364 (F): H 9.936 9.936 9.232 0.704 RESID 365 (R): N 120.953 120.953 123.279 -2.326 RESID 365 (R): HA 5.484 5.484 4.621 0.863 RESID 365 (R): C 176.522 176.522 174.641 1.881 RESID 365 (R): CA 53.584 53.584 53.578 0.006 RESID 365 (R): CB 36.439 36.439 33.654 2.785 RESID 365 (R): H 9.430 9.430 9.138 0.292 RESID 366 (I): N 125.455 125.455 128.057 -2.602 RESID 366 (I): HA 4.201 4.201 3.992 0.209 RESID 366 (I): C 173.923 173.923 175.019 -1.096 RESID 366 (I): CA 63.110 63.110 62.434 0.676 RESID 366 (I): CB 37.964 37.964 37.405 0.559 RESID 366 (I): H 8.639 8.639 8.207 0.432 RESID 367 (V): N 129.251 129.251 128.393 0.858 RESID 367 (V): HA 3.674 3.674 3.817 -0.143 RESID 367 (V): C 175.948 175.948 175.755 0.193 RESID 367 (V): CA 64.171 64.171 65.306 -1.135 RESID 367 (V): CB 32.870 32.870 32.401 0.469 RESID 367 (V): H 7.839 7.839 8.556 -0.717 RESID 368 (D): N 114.991 114.991 119.516 -4.525 RESID 368 (D): HA 5.213 5.213 5.007 0.206 RESID 368 (D): CA 50.242 50.242 50.793 -0.551 RESID 368 (D): CB 42.169 42.169 41.784 0.385 RESID 368 (D): H 7.279 7.279 8.071 -0.792 RESID 369 (P): HA 3.794 3.794 4.393 -0.599 RESID 369 (P): C 178.037 178.037 178.181 -0.144 RESID 369 (P): CA 65.619 65.619 65.605 0.014 RESID 369 (P): CB 31.057 31.057 31.945 -0.888 RESID 370 (N): N 115.439 115.439 115.557 -0.118 RESID 370 (N): HA 4.596 4.596 4.616 -0.020 RESID 370 (N): C 178.570 178.570 177.968 0.602 RESID 370 (N): CA 56.501 56.501 56.660 -0.159 RESID 370 (N): CB 38.012 38.012 37.937 0.075 RESID 370 (N): H 8.121 8.121 8.545 -0.424 RESID 371 (G): N 111.317 111.317 108.723 2.594 RESID 371 (G): C 176.090 176.090 176.682 -0.592 RESID 371 (G): CA 47.932 47.932 47.011 0.921 RESID 371 (G): H 8.622 8.622 9.056 -0.434 RESID 372 (L): N 122.892 122.892 123.815 -0.923 RESID 372 (L): HA 4.031 4.031 4.281 -0.250 RESID 372 (L): C 177.766 177.766 178.884 -1.118 RESID 372 (L): CA 57.830 57.830 57.804 0.026 RESID 372 (L): CB 42.132 42.132 41.309 0.824 RESID 372 (L): H 8.881 8.881 8.691 0.190 RESID 373 (A): N 120.112 120.112 121.785 -1.673 RESID 373 (A): HA 4.458 4.458 4.146 0.312 RESID 373 (A): C 179.093 179.093 180.074 -0.981 RESID 373 (A): CA 55.451 55.451 55.175 0.276 RESID 373 (A): CB 18.324 18.324 18.502 -0.178 RESID 373 (A): H 8.072 8.072 8.638 -0.566 RESID 374 (R): N 117.916 117.916 118.741 -0.825 RESID 374 (R): HA 4.093 4.093 4.125 -0.032 RESID 374 (R): C 179.473 179.473 179.100 0.373 RESID 374 (R): CA 59.372 59.372 58.618 0.754 RESID 374 (R): CB 30.114 30.114 29.773 0.341 RESID 374 (R): H 7.769 7.769 8.067 -0.298 RESID 375 (L): N 121.489 121.489 120.458 1.031 RESID 375 (L): HA 4.007 4.007 4.078 -0.071 RESID 375 (L): C 180.049 180.049 179.420 0.629 RESID 375 (L): CA 58.390 58.390 58.291 0.099 RESID 375 (L): CB 41.552 41.552 41.625 -0.073 RESID 375 (L): H 7.903 7.903 8.579 -0.676 RESID 376 (W): N 121.466 121.466 121.270 0.196 RESID 376 (W): HA 4.089 4.089 3.890 0.199 RESID 376 (W): C 177.939 177.939 178.433 -0.494 RESID 376 (W): CA 60.022 60.022 60.767 -0.745 RESID 376 (W): CB 28.817 28.817 29.117 -0.300 RESID 376 (W): H 8.633 8.633 8.718 -0.085 RESID 377 (G): N 105.142 105.142 106.653 -1.511 RESID 377 (G): C 176.128 176.128 175.464 0.664 RESID 377 (G): CA 48.035 48.035 47.114 0.922 RESID 377 (G): H 8.828 8.828 8.855 -0.027 RESID 378 (N): N 120.327 120.327 121.244 -0.917 RESID 378 (N): HA 4.402 4.402 4.289 0.113 RESID 378 (N): C 178.625 178.625 177.705 0.920 RESID 378 (N): CA 56.231 56.231 56.091 0.140 RESID 378 (N): CB 38.132 38.132 38.555 -0.423 RESID 378 (N): H 8.212 8.212 8.510 -0.298 RESID 379 (H): N 121.871 121.871 119.984 1.887 RESID 379 (H): HA 4.205 4.205 4.165 0.040 RESID 379 (H): C 176.086 176.086 176.259 -0.173 RESID 379 (H): CA 59.390 59.390 58.786 0.604 RESID 379 (H): CB 29.564 29.564 29.487 0.077 RESID 379 (H): H 8.094 8.094 7.832 0.262 RESID 380 (K): N 115.181 115.181 116.155 -0.974 RESID 380 (K): HA 3.911 3.911 4.036 -0.125 RESID 380 (K): C 175.348 175.348 175.182 0.166 RESID 380 (K): CA 53.632 53.632 54.429 -0.797 RESID 380 (K): CB 30.742 30.742 30.561 0.180 RESID 380 (K): H 7.482 7.482 7.507 -0.025 RESID 381 (N): N 116.362 116.362 113.540 2.822 RESID 381 (N): HA 4.259 4.259 4.112 0.147 RESID 381 (N): C 174.400 174.400 174.705 -0.305 RESID 381 (N): CA 54.312 54.312 54.220 0.092 RESID 381 (N): CB 37.272 37.272 36.889 0.383 RESID 381 (N): H 7.753 7.753 7.596 0.157 RESID 382 (R): N 117.723 117.723 117.871 -0.148 RESID 382 (R): HA 4.658 4.658 4.590 0.068 RESID 382 (R): C 176.209 176.209 176.468 -0.259 RESID 382 (R): CA 53.668 53.668 53.553 0.115 RESID 382 (R): CB 32.212 32.212 31.836 0.376 RESID 382 (R): H 8.476 8.476 8.043 0.433 RESID 383 (T): N 114.109 114.109 115.619 -1.510 RESID 383 (T): HA 4.221 4.221 4.222 -0.001 RESID 383 (T): C 174.644 174.644 175.130 -0.486 RESID 383 (T): CA 62.187 62.187 63.778 -1.591 RESID 383 (T): CB 69.710 69.710 69.103 0.607 RESID 383 (T): H 8.333 8.333 8.634 -0.301 RESID 384 (N): N 118.768 118.768 121.666 -2.898 RESID 384 (N): HA 4.609 4.609 4.828 -0.219 RESID 384 (N): C 174.975 174.975 173.733 1.242 RESID 384 (N): CA 53.193 53.193 52.960 0.233 RESID 384 (N): CB 37.632 37.632 37.219 0.413 RESID 384 (N): H 8.521 8.521 8.538 -0.017 RESID 385 (M): N 119.621 119.621 124.045 -4.424 RESID 385 (M): HA 4.566 4.566 4.652 -0.086 RESID 385 (M): C 175.078 175.078 174.783 0.295 RESID 385 (M): CA 55.298 55.298 54.365 0.933 RESID 385 (M): CB 31.244 31.244 33.331 -2.087 RESID 385 (M): H 8.162 8.162 7.820 0.342 RESID 386 (T): N 113.114 113.114 122.292 -9.178 RESID 386 (T): HA 4.824 4.824 4.533 0.291 RESID 386 (T): C 175.549 175.549 175.390 0.159 RESID 386 (T): CA 59.060 59.060 60.866 -1.806 RESID 386 (T): CB 72.290 72.290 70.376 1.914 RESID 386 (T): H 7.031 7.031 8.259 -1.228 RESID 387 (Y): N 123.401 123.401 125.195 -1.794 RESID 387 (Y): HA 4.134 4.134 4.168 -0.034 RESID 387 (Y): C 177.304 177.304 177.439 -0.135 RESID 387 (Y): CA 62.300 62.300 63.314 -1.014 RESID 387 (Y): CB 37.359 37.359 38.738 -1.379 RESID 387 (Y): H 9.691 9.691 9.058 0.633 RESID 388 (E): N 120.999 120.999 117.446 3.553 RESID 388 (E): HA 3.823 3.823 4.165 -0.342 RESID 388 (E): C 179.213 179.213 178.359 0.854 RESID 388 (E): CA 60.477 60.477 59.746 0.731 RESID 388 (E): CB 28.895 28.895 28.529 0.366 RESID 388 (E): H 8.838 8.838 9.086 -0.248 RESID 389 (K): N 118.962 118.962 116.295 2.667 RESID 389 (K): HA 3.939 3.939 4.331 -0.392 RESID 389 (K): C 178.797 178.797 178.316 0.481 RESID 389 (K): CA 60.065 60.065 58.223 1.842 RESID 389 (K): CB 33.378 33.378 32.695 0.683 RESID 389 (K): H 7.506 7.506 7.334 0.172 RESID 390 (M): N 120.087 120.087 119.087 1.000 RESID 390 (M): HA 3.869 3.869 4.444 -0.575 RESID 390 (M): C 178.146 178.146 177.517 0.629 RESID 390 (M): CA 59.776 59.776 58.010 1.766 RESID 390 (M): CB 33.462 33.462 33.736 -0.274 RESID 390 (M): H 8.051 8.051 7.870 0.181 RESID 391 (S): N 114.537 114.537 115.534 -0.997 RESID 391 (S): HA 3.786 3.786 3.840 -0.054 RESID 391 (S): C 176.380 176.380 176.220 0.160 RESID 391 (S): CA 61.600 61.600 60.886 0.714 RESID 391 (S): CB 62.251 62.251 62.749 -0.498 RESID 391 (S): H 8.853 8.853 8.618 0.235 RESID 392 (R): N 122.214 122.214 120.715 1.499 RESID 392 (R): HA 3.928 3.928 4.046 -0.118 RESID 392 (R): C 178.732 178.732 178.187 0.545 RESID 392 (R): CA 59.490 59.490 58.132 1.358 RESID 392 (R): CB 30.207 30.207 29.324 0.883 RESID 392 (R): H 7.471 7.471 8.219 -0.748 RESID 393 (A): N 121.091 121.091 121.113 -0.022 RESID 393 (A): HA 4.162 4.162 4.217 -0.055 RESID 393 (A): C 179.699 179.699 179.328 0.371 RESID 393 (A): CA 54.722 54.722 54.329 0.393 RESID 393 (A): CB 18.154 18.154 18.354 -0.200 RESID 393 (A): H 7.376 7.376 7.548 -0.172 RESID 394 (L): N 117.568 117.568 118.858 -1.290 RESID 394 (L): HA 3.777 3.777 2.956 0.821 RESID 394 (L): C 178.085 178.085 178.104 -0.019 RESID 394 (L): CA 58.075 58.075 56.462 1.613 RESID 394 (L): CB 41.052 41.052 41.062 -0.010 RESID 394 (L): H 7.853 7.853 6.990 0.863 RESID 395 (R): N 116.111 116.111 118.801 -2.690 RESID 395 (R): HA 3.529 3.529 3.955 -0.426 RESID 395 (R): C 179.519 179.519 178.474 1.045 RESID 395 (R): CA 59.133 59.133 58.999 0.134 RESID 395 (R): CB 30.004 30.004 29.512 0.492 RESID 395 (R): H 7.521 7.521 8.074 -0.553 RESID 396 (H): N 118.081 118.081 116.598 1.483 RESID 396 (H): HA 4.436 4.436 4.441 -0.005 RESID 396 (H): C 177.826 177.826 177.917 -0.091 RESID 396 (H): CA 59.063 59.063 59.843 -0.780 RESID 396 (H): CB 30.154 30.154 30.057 0.097 RESID 396 (H): H 7.241 7.241 7.705 -0.464 RESID 397 (Y): N 116.301 116.301 119.319 -3.018 RESID 397 (Y): HA 4.128 4.128 4.256 -0.128 RESID 397 (Y): C 179.075 179.075 178.135 0.940 RESID 397 (Y): CA 61.525 61.525 59.067 2.458 RESID 397 (Y): CB 37.522 37.522 36.566 0.956 RESID 397 (Y): H 7.532 7.532 7.679 -0.147 RESID 398 (Y): N 121.389 121.389 117.453 3.936 RESID 398 (Y): HA 5.474 5.474 4.769 0.705 RESID 398 (Y): C 172.285 172.285 178.023 -5.738 RESID 398 (Y): CA 57.651 57.651 59.306 -1.655 RESID 398 (Y): CB 37.055 37.055 37.593 -0.538 RESID 398 (Y): H 8.061 8.061 7.486 0.575 RESID 399 (K): N 121.098 121.098 118.120 2.978 RESID 399 (K): HA 4.125 4.125 4.282 -0.157 RESID 399 (K): C 178.122 178.122 177.910 0.212 RESID 399 (K): CA 58.801 58.801 57.020 1.781 RESID 399 (K): CB 32.242 32.242 32.379 -0.137 RESID 399 (K): H 7.799 7.799 7.744 0.055 RESID 400 (L): N 116.117 116.117 119.062 -2.945 RESID 400 (L): HA 4.312 4.312 4.236 0.076 RESID 400 (L): C 175.903 175.903 176.238 -0.335 RESID 400 (L): CA 54.642 54.642 55.084 -0.442 RESID 400 (L): CB 42.796 42.796 41.361 1.435 RESID 400 (L): H 7.257 7.257 8.295 -1.038 RESID 401 (N): N 115.181 115.181 112.508 2.673 RESID 401 (N): HA 4.368 4.368 4.365 0.003 RESID 401 (N): C 173.597 173.597 175.596 -1.999 RESID 401 (N): CA 54.622 54.622 54.261 0.360 RESID 401 (N): CB 37.252 37.252 36.016 1.236 RESID 401 (N): H 8.061 8.061 8.335 -0.274 RESID 402 (I): N 114.031 114.031 117.031 -3.000 RESID 402 (I): HA 4.128 4.128 3.934 0.194 RESID 402 (I): C 176.467 176.467 175.593 0.874 RESID 402 (I): CA 63.720 63.720 64.281 -0.561 RESID 402 (I): CB 40.491 40.491 39.024 1.467 RESID 402 (I): H 8.104 8.104 8.240 -0.136 RESID 403 (I): N 116.973 116.973 116.584 0.389 RESID 403 (I): HA 5.014 5.014 5.194 -0.180 RESID 403 (I): C 174.039 174.039 174.061 -0.022 RESID 403 (I): CA 59.357 59.357 59.434 -0.077 RESID 403 (I): CB 43.362 43.362 41.878 1.484 RESID 403 (I): H 7.099 7.099 7.516 -0.417 RESID 404 (R): N 123.639 123.639 126.126 -2.487 RESID 404 (R): HA 4.771 4.771 4.918 -0.147 RESID 404 (R): C 174.917 174.917 174.549 0.368 RESID 404 (R): CA 54.261 54.261 53.928 0.333 RESID 404 (R): CB 34.689 34.689 33.957 0.732 RESID 404 (R): H 8.983 8.983 8.411 0.572 RESID 405 (K): N 125.665 125.665 121.579 4.086 RESID 405 (K): HA 4.071 4.071 4.689 -0.618 RESID 405 (K): C 176.525 176.525 176.153 0.372 RESID 405 (K): CA 56.470 56.470 55.599 0.871 RESID 405 (K): CB 32.649 32.649 33.152 -0.503 RESID 405 (K): H 8.263 8.263 8.369 -0.106 RESID 406 (E): N 128.072 128.072 124.770 3.302 RESID 406 (E): HA 4.432 4.432 4.427 0.005 RESID 406 (E): CA 53.747 53.747 54.580 -0.833 RESID 406 (E): CB 29.914 29.914 29.580 0.334 RESID 406 (E): H 8.024 8.024 8.923 -0.899 RESID 407 (P): HA 4.282 4.282 4.234 0.048 RESID 407 (P): C 177.719 177.719 177.565 0.154 RESID 407 (P): CA 63.407 63.407 64.220 -0.813 RESID 407 (P): CB 32.184 32.184 31.282 0.901 RESID 408 (G): N 109.716 109.716 111.749 -2.033 RESID 408 (G): C 174.053 174.053 173.904 0.149 RESID 408 (G): CA 45.519 45.519 44.995 0.524 RESID 408 (G): H 8.531 8.531 8.604 -0.073 RESID 409 (Q): N 116.964 116.964 117.828 -0.864 RESID 409 (Q): HA 4.488 4.488 4.720 -0.232 RESID 409 (Q): C 175.390 175.390 175.074 0.316 RESID 409 (Q): CA 54.359 54.359 54.243 0.116 RESID 409 (Q): CB 31.202 31.202 31.558 -0.356 RESID 409 (Q): H 7.559 7.559 7.669 -0.110 RESID 410 (R): N 120.457 120.457 119.901 0.556 RESID 410 (R): HA 4.262 4.262 4.347 -0.085 RESID 410 (R): C 176.270 176.270 176.883 -0.613 RESID 410 (R): CA 56.821 56.821 56.554 0.267 RESID 410 (R): CB 31.502 31.502 30.087 1.415 RESID 410 (R): H 8.251 8.251 8.457 -0.206 RESID 411 (L): N 119.348 119.348 120.440 -1.092 RESID 411 (L): HA 4.023 4.023 4.546 -0.523 RESID 411 (L): C 173.279 173.279 175.375 -2.096 RESID 411 (L): CA 55.030 55.030 53.616 1.414 RESID 411 (L): CB 40.335 40.335 41.433 -1.098 RESID 411 (L): H 8.435 8.435 8.031 0.404 RESID 412 (L): N 119.070 119.070 121.773 -2.703 RESID 412 (L): HA 5.013 5.013 4.377 0.636 RESID 412 (L): C 175.361 175.361 175.531 -0.170 RESID 412 (L): CA 53.212 53.212 53.893 -0.681 RESID 412 (L): CB 45.471 45.471 41.563 3.908 RESID 412 (L): H 6.751 6.751 7.442 -0.691 RESID 413 (F): N 122.184 122.184 124.728 -2.544 RESID 413 (F): HA 4.865 4.865 5.458 -0.593 RESID 413 (F): C 172.849 172.849 174.660 -1.811 RESID 413 (F): CA 55.921 55.921 54.254 1.667 RESID 413 (F): CB 44.569 44.569 42.616 1.953 RESID 413 (F): H 8.661 8.661 8.996 -0.335 RESID 414 (R): N 119.461 119.461 120.077 -0.616 RESID 414 (R): HA 5.581 5.581 5.259 0.322 RESID 414 (R): C 177.641 177.641 175.051 2.590 RESID 414 (R): CA 54.239 54.239 55.252 -1.013 RESID 414 (R): CB 36.198 36.198 33.850 2.348 RESID 414 (R): H 9.098 9.098 8.982 0.116 RESID 415 (F): N 124.274 124.274 127.972 -3.698 RESID 415 (F): HA 5.027 5.027 5.011 0.016 RESID 415 (F): C 176.117 176.117 176.188 -0.071 RESID 415 (F): CA 59.657 59.657 59.357 0.300 RESID 415 (F): CB 40.819 40.819 38.088 2.731 RESID 415 (F): H 8.928 8.928 9.552 -0.624 RESID 416 (M): N 121.081 121.081 122.054 -0.973 RESID 416 (M): HA 4.656 4.656 4.264 0.392 RESID 416 (M): C 176.444 176.444 176.461 -0.017 RESID 416 (M): CA 54.681 54.681 58.103 -3.422 RESID 416 (M): CB 31.698 31.698 32.931 -1.233 RESID 416 (M): H 8.676 8.676 8.516 0.160 RESID 417 (K): N 117.772 117.772 113.671 4.101 RESID 417 (K): HA 4.899 4.899 4.862 0.037 RESID 417 (K): C 175.621 175.621 174.927 0.694 RESID 417 (K): CA 54.522 54.522 54.614 -0.092 RESID 417 (K): CB 37.905 37.905 35.554 2.351 RESID 417 (K): H 7.624 7.624 7.441 0.183 RESID 418 (T): N 112.426 112.426 111.303 1.123 RESID 418 (T): HA 4.372 4.372 4.437 -0.065 RESID 418 (T): CA 59.786 59.786 58.513 1.273 RESID 418 (T): CB 68.040 68.040 67.990 0.050 RESID 418 (T): H 8.787 8.787 9.144 -0.357 RESID 419 (P): HA 3.654 3.654 3.072 0.582 RESID 419 (P): C 177.412 177.412 178.645 -1.233 RESID 419 (P): CA 65.712 65.712 66.200 -0.488 RESID 419 (P): CB 31.762 31.762 31.625 0.137 RESID 420 (D): N 114.221 114.221 113.874 0.347 RESID 420 (D): HA 4.224 4.224 4.251 -0.027 RESID 420 (D): C 178.341 178.341 176.843 1.498 RESID 420 (D): CA 56.657 56.657 56.513 0.144 RESID 420 (D): CB 40.642 40.642 40.740 -0.098 RESID 420 (D): H 7.958 7.958 8.326 -0.368 RESID 421 (E): N 119.443 119.443 117.175 2.268 RESID 421 (E): HA 4.006 4.006 4.041 -0.035 RESID 421 (E): C 179.238 179.238 179.011 0.227 RESID 421 (E): CA 58.458 58.458 58.214 0.244 RESID 421 (E): CB 30.774 30.774 29.876 0.898 RESID 421 (E): H 7.628 7.628 7.502 0.126 RESID 422 (I): N 120.617 120.617 120.821 -0.204 RESID 422 (I): HA 3.589 3.589 3.497 0.092 RESID 422 (I): C 178.124 178.124 177.142 0.982 RESID 422 (I): CA 63.878 63.878 64.674 -0.796 RESID 422 (I): CB 38.142 38.142 37.495 0.647 RESID 422 (I): H 7.896 7.896 8.071 -0.175 RESID 423 (M): N 117.857 117.857 116.640 1.217 RESID 423 (M): HA 4.365 4.365 4.257 0.108 RESID 423 (M): C 177.009 177.009 177.096 -0.087 RESID 423 (M): CA 56.527 56.527 56.800 -0.273 RESID 423 (M): CB 32.617 32.617 31.418 1.199 RESID 423 (M): H 8.161 8.161 8.153 0.008 RESID 424 (S): N 114.591 114.591 115.216 -0.625 RESID 424 (S): HA 4.406 4.406 4.273 0.133 RESID 424 (S): C 175.262 175.262 175.362 -0.100 RESID 424 (S): CA 59.482 59.482 59.946 -0.464 RESID 424 (S): CB 63.466 63.466 63.572 -0.106 RESID 424 (S): H 7.744 7.744 7.565 0.179 RESID 425 (G): N 109.590 109.590 107.165 2.425 RESID 425 (G): C 174.197 174.197 175.559 -1.362 RESID 425 (G): CA 45.122 45.122 45.645 -0.523 RESID 425 (G): H 7.970 7.970 7.685 0.285 RESID 426 (R): N 119.792 119.792 121.229 -1.437 RESID 426 (R): HA 4.567 4.567 4.499 0.068 RESID 426 (R): C 177.866 177.866 177.379 0.487 RESID 426 (R): CA 55.757 55.757 55.081 0.675 RESID 426 (R): CB 30.059 30.059 29.239 0.820 RESID 426 (R): H 8.144 8.144 7.826 0.318 RESID 427 (T): N 114.770 114.770 111.012 3.758 RESID 427 (T): HA 4.221 4.221 4.310 -0.089 RESID 427 (T): C 175.449 175.449 175.733 -0.284 RESID 427 (T): CA 63.411 63.411 65.321 -1.910 RESID 427 (T): CB 69.080 69.080 68.748 0.332 RESID 427 (T): H 8.427 8.427 8.066 0.361 RESID 428 (D): N 122.017 122.017 121.765 0.252 RESID 428 (D): HA 4.404 4.404 4.474 -0.070 RESID 428 (D): C 178.042 178.042 178.158 -0.116 RESID 428 (D): CA 56.438 56.438 57.173 -0.735 RESID 428 (D): CB 40.012 40.012 39.882 0.130 RESID 428 (D): H 8.659 8.659 7.950 0.709 RESID 429 (R): N 120.083 120.083 119.771 0.312 RESID 429 (R): HA 4.190 4.190 4.151 0.039 RESID 429 (R): C 178.236 178.236 178.040 0.196 RESID 429 (R): CA 58.307 58.307 58.880 -0.573 RESID 429 (R): CB 30.073 30.073 30.170 -0.097 RESID 429 (R): H 8.011 8.011 7.655 0.356 RESID 430 (L): N 119.784 119.784 120.129 -0.345 RESID 430 (L): HA 4.048 4.048 4.072 -0.024 RESID 430 (L): C 178.209 178.209 178.665 -0.456 RESID 430 (L): CA 57.535 57.535 57.718 -0.183 RESID 430 (L): CB 42.218 42.218 41.776 0.442 RESID 430 (L): H 7.667 7.667 7.850 -0.183 RESID 431 (E): N 119.434 119.434 118.388 1.046 RESID 431 (E): HA 3.962 3.962 4.001 -0.039 RESID 431 (E): C 178.773 178.773 179.216 -0.443 RESID 431 (E): CA 59.470 59.470 59.433 0.037 RESID 431 (E): CB 29.667 29.667 29.434 0.233 RESID 431 (E): H 8.339 8.339 8.836 -0.497 RESID 432 (H): N 118.026 118.026 118.257 -0.231 RESID 432 (H): HA 4.463 4.463 4.423 0.040 RESID 432 (H): C 177.322 177.322 177.239 0.083 RESID 432 (H): CA 58.432 58.432 58.723 -0.291 RESID 432 (H): CB 29.237 29.237 30.355 -1.119 RESID 432 (H): H 7.995 7.995 7.481 0.514 RESID 433 (L): N 120.785 120.785 120.771 0.014 RESID 433 (L): HA 3.971 3.971 4.090 -0.119 RESID 433 (L): C 179.014 179.014 178.421 0.593 RESID 433 (L): CA 57.570 57.570 57.565 0.005 RESID 433 (L): CB 41.606 41.606 41.307 0.299 RESID 433 (L): H 8.077 8.077 8.152 -0.075 RESID 434 (E): N 119.107 119.107 119.616 -0.509 RESID 434 (E): HA 4.025 4.025 4.022 0.003 RESID 434 (E): C 178.187 178.187 179.255 -1.068 RESID 434 (E): CA 60.221 60.221 60.277 -0.056 RESID 434 (E): CB 30.104 30.104 29.220 0.884 RESID 434 (E): H 8.443 8.443 8.602 -0.159 RESID 435 (S): N 114.129 114.129 112.290 1.839 RESID 435 (S): HA 4.204 4.204 4.067 0.137 RESID 435 (S): C 175.924 175.924 176.382 -0.458 RESID 435 (S): CA 61.303 61.303 62.118 -0.815 RESID 435 (S): CB 63.070 63.070 62.735 0.335 RESID 435 (S): H 8.041 8.041 8.260 -0.219 RESID 436 (Q): N 120.201 120.201 120.004 0.197 RESID 436 (Q): HA 4.124 4.124 4.221 -0.097 RESID 436 (Q): C 178.242 178.242 178.397 -0.155 RESID 436 (Q): CA 58.242 58.242 58.293 -0.051 RESID 436 (Q): CB 29.001 29.001 29.226 -0.225 RESID 436 (Q): H 7.823 7.823 7.700 0.123 RESID 437 (V): N 117.503 117.503 121.114 -3.611 RESID 437 (V): HA 3.955 3.955 4.017 -0.062 RESID 437 (V): C 177.462 177.462 177.174 0.288 RESID 437 (V): CA 64.414 64.414 65.745 -1.331 RESID 437 (V): CB 32.192 32.192 32.007 0.185 RESID 437 (V): H 7.711 7.711 8.587 -0.876 RESID 438 (L): HA 4.072 4.072 4.208 -0.136 RESID 438 (L): C 177.614 177.614 176.896 0.718 RESID 438 (L): CA 56.521 56.521 55.841 0.680 RESID 438 (L): CB 42.149 42.149 41.328 0.821 RESID 439 (D): N 118.500 118.500 117.228 1.272 RESID 439 (D): HA 4.685 4.685 4.692 -0.007 RESID 439 (D): C 176.372 176.372 177.134 -0.762 RESID 439 (D): CA 54.653 54.653 54.498 0.155 RESID 439 (D): CB 41.425 41.425 42.501 -1.076 RESID 439 (D): H 7.872 7.872 7.889 -0.017 RESID 440 (E): N 120.701 120.701 118.729 1.972 RESID 440 (E): HA 4.188 4.188 4.082 0.106 RESID 440 (E): C 176.739 176.739 177.517 -0.778 RESID 440 (E): CA 57.310 57.310 58.729 -1.419 RESID 440 (E): CB 30.091 30.091 30.120 -0.029 RESID 440 (E): H 7.929 7.929 8.436 -0.507 RESID 441 (Q): N 120.829 120.829 116.760 4.069 RESID 441 (Q): HA 4.341 4.341 4.472 -0.131 RESID 441 (Q): C 176.214 176.214 176.327 -0.113 RESID 441 (Q): CA 56.103 56.103 55.102 1.001 RESID 441 (Q): CB 29.607 29.607 29.805 -0.198 RESID 441 (Q): H 8.434 8.434 7.647 0.787 RESID 442 (T): N 114.861 114.861 114.102 0.759 RESID 442 (T): HA 4.258 4.258 4.339 -0.081 RESID 442 (T): C 174.095 174.095 175.745 -1.650 RESID 442 (T): CA 62.140 62.140 62.024 0.116 RESID 442 (T): CB 69.870 69.870 69.509 0.361 RESID 442 (T): H 8.038 8.038 8.502 -0.464 RESID 443 (Y): N 122.709 122.709 121.100 1.609 RESID 443 (Y): HA 4.552 4.552 4.425 0.127 RESID 443 (Y): C 175.303 175.303 174.686 0.617 RESID 443 (Y): CA 57.921 57.921 56.313 1.608 RESID 443 (Y): CB 38.982 38.982 36.068 2.914 RESID 443 (Y): H 8.171 8.171 8.453 -0.282 RESID 444 (Q): N 122.768 122.768 116.623 6.145 RESID 444 (Q): HA 4.284 4.284 3.732 0.552 RESID 444 (Q): C 175.372 175.372 175.050 0.322 RESID 444 (Q): CA 55.543 55.543 56.356 -0.813 RESID 444 (Q): CB 29.894 29.894 26.855 3.038 RESID 444 (Q): H 8.202 8.202 7.975 0.227 RESID 445 (E): N 122.370 122.370 118.434 3.936 RESID 445 (E): HA 4.225 4.225 3.703 0.522 RESID 445 (E): C 176.058 176.058 175.737 0.321 RESID 445 (E): CA 56.612 56.612 56.953 -0.341 RESID 445 (E): CB 30.517 30.517 29.596 0.921 RESID 445 (E): H 8.371 8.371 7.537 0.834 RESID 446 (D): N 121.090 121.090 126.266 -5.176 RESID 446 (D): HA 4.595 4.595 4.513 0.082 RESID 446 (D): C 175.872 175.872 176.047 -0.175 RESID 446 (D): CA 54.382 54.382 55.189 -0.807 RESID 446 (D): CB 41.402 41.402 41.204 0.198 RESID 446 (D): H 8.336 8.336 8.525 -0.189 RESID 447 (E): N 121.977 121.977 120.474 1.503 RESID 447 (E): HA 4.575 4.575 4.791 -0.216 RESID 447 (E): CA 54.442 54.442 53.085 1.357 RESID 447 (E): CB 30.254 30.254 29.519 0.735 RESID 447 (E): H 8.194 8.194 8.241 -0.047 RESID 448 (P): HA 4.461 4.461 4.839 -0.378 RESID 448 (P): C 177.160 177.160 176.179 0.981 RESID 448 (P): CA 63.371 63.371 63.152 0.219 RESID 448 (P): CB 32.302 32.302 31.127 1.175 RESID 449 (T): N 114.788 114.788 118.270 -3.482 RESID 449 (T): HA 4.292 4.292 4.598 -0.306 RESID 449 (T): C 174.664 174.664 173.482 1.182 RESID 449 (T): CA 62.117 62.117 60.267 1.850 RESID 449 (T): CB 69.861 69.861 71.204 -1.343 RESID 449 (T): H 8.235 8.235 8.179 0.056 RESID 450 (I): N 123.074 123.074 126.359 -3.285 RESID 450 (I): HA 4.169 4.169 4.588 -0.419 RESID 450 (I): C 175.683 175.683 176.153 -0.470 RESID 450 (I): CA 60.987 60.987 59.299 1.688 RESID 450 (I): CB 38.983 38.983 36.364 2.619 RESID 450 (I): H 8.043 8.043 8.684 -0.641 RESID 451 (A): N 128.011 128.011 130.188 -2.177 RESID 451 (A): HA 4.332 4.332 4.371 -0.039 RESID 451 (A): C 177.333 177.333 177.209 0.124 RESID 451 (A): CA 52.364 52.364 53.251 -0.887 RESID 451 (A): CB 19.534 19.534 20.071 -0.537 RESID 451 (A): H 8.277 8.277 8.826 -0.549 RESID 452 (S): N 116.575 116.575 112.362 4.213 RESID 452 (S): HA 4.672 4.672 4.747 -0.075 RESID 452 (S): CA 56.230 56.230 55.695 0.535 RESID 452 (S): CB 63.460 63.460 64.513 -1.053 RESID 452 (S): H 8.161 8.161 7.484 0.677 RESID 453 (P): HA 4.395 4.395 4.356 0.039 RESID 453 (P): C 176.993 176.993 175.720 1.273 RESID 453 (P): CA 63.303 63.303 63.619 -0.316 RESID 453 (P): CB 32.149 32.149 31.461 0.688 RESID 454 (V): N 119.733 119.733 123.943 -4.210 RESID 454 (V): HA 4.010 4.010 4.040 -0.030 RESID 454 (V): CA 62.674 62.674 61.708 0.966 RESID 454 (V): CB 32.669 32.669 32.508 0.161 RESID 454 (V): H 8.058 8.058 8.020 0.038 RESID 455 (G): N 111.901 111.901 110.407 1.494 RESID 455 (G): CA 45.152 45.152 44.918 0.234 RESID 455 (G): H 8.255 8.255 7.962 0.293 RESID 456 (W): N 122.405 122.405 122.864 -0.459 RESID 456 (W): HA 4.929 4.929 4.745 0.184 RESID 456 (W): CA 55.029 55.029 54.040 0.989 RESID 456 (W): CB 29.383 29.383 29.384 -0.001 RESID 456 (W): H 7.906 7.906 8.095 -0.189 RESID 457 (P): HA 4.429 4.429 4.509 -0.080 RESID 457 (P): C 175.951 175.951 176.495 -0.544 RESID 457 (P): CA 63.558 63.558 62.719 0.839 RESID 457 (P): CB 31.932 31.932 30.248 1.683 N HA C CA CB H RESID 336 (L): 1.881 ----- ----- ----- 0.459 1.150 RESID 337 (L): ----- -0.645 ----- 0.282 -1.445 ----- RESID 338 (W): -1.299 -0.875 ----- 1.127 -0.027 0.105 RESID 339 (D): ----- -0.980 -0.438 -1.024 0.763 ----- RESID 340 (Y): -0.926 -0.250 -0.705 0.735 0.605 0.254 RESID 341 (V): -4.612 -0.517 -0.490 0.864 -0.333 -0.302 RESID 342 (Y): -0.717 -0.257 1.955 1.885 -0.073 -0.123 RESID 343 (Q): 0.775 -0.154 1.270 0.630 -0.948 0.605 RESID 344 (L): 1.079 -0.014 0.814 1.023 -0.060 0.282 RESID 345 (L): 0.376 -0.457 0.250 0.105 0.266 0.090 RESID 346 (S): 0.313 0.025 -1.548 0.600 0.253 -0.062 RESID 347 (D): 1.172 0.044 -0.422 -0.820 -0.562 -0.185 RESID 348 (S): 0.727 0.027 0.071 1.223 0.011 -0.161 RESID 349 (R): -0.436 0.255 0.264 -0.402 0.113 1.118 RESID 350 (Y): -0.686 0.073 0.783 2.194 1.503 0.907 RESID 351 (E): 0.123 0.288 -1.069 0.099 1.049 -0.311 RESID 352 (N): -0.709 -0.106 -0.922 0.457 -2.038 0.572 RESID 353 (F): -0.812 0.160 1.533 ----- -0.672 0.610 RESID 354 (I): 2.897 0.049 6.132 -0.560 -1.312 -0.305 RESID 355 (R): -2.053 0.093 1.120 0.285 0.250 -0.173 RESID 356 (W): -0.361 0.112 -0.119 0.249 0.950 0.325 RESID 357 (E): 0.385 0.229 0.540 -0.924 0.590 0.915 RESID 358 (D): -2.970 -0.115 0.803 -0.071 -0.277 -0.470 RESID 359 (K): 2.086 -0.249 0.946 1.565 0.570 0.598 RESID 360 (E): 0.621 -0.148 0.610 0.992 -0.482 0.319 RESID 361 (S): -0.054 0.120 -1.890 -1.641 0.097 -1.356 RESID 362 (K): 1.464 -0.294 0.241 0.657 -0.000 0.018 RESID 363 (I): -2.844 0.364 1.276 -0.227 2.318 -0.001 RESID 364 (F): 1.730 0.241 6.589 -0.027 1.456 0.704 RESID 365 (R): -2.326 0.863 1.881 0.006 2.785 0.292 RESID 366 (I): -2.602 0.209 -1.096 0.676 0.559 0.432 RESID 367 (V): 0.858 -0.143 0.193 -1.135 0.469 -0.717 RESID 368 (D): -4.525 0.206 ----- -0.551 0.385 -0.792 RESID 369 (P): ----- -0.599 -0.144 0.014 -0.888 ----- RESID 370 (N): -0.118 -0.020 0.602 -0.159 0.075 -0.424 RESID 371 (G): 2.594 ----- -0.592 0.921 ----- -0.434 RESID 372 (L): -0.923 -0.250 -1.118 0.026 0.824 0.190 RESID 373 (A): -1.673 0.312 -0.981 0.276 -0.178 -0.566 RESID 374 (R): -0.825 -0.032 0.373 0.754 0.341 -0.298 RESID 375 (L): 1.031 -0.071 0.629 0.099 -0.073 -0.676 RESID 376 (W): 0.196 0.199 -0.494 -0.745 -0.300 -0.085 RESID 377 (G): -1.511 ----- 0.664 0.922 ----- -0.027 RESID 378 (N): -0.917 0.113 0.920 0.140 -0.423 -0.298 RESID 379 (H): 1.887 0.040 -0.173 0.604 0.077 0.262 RESID 380 (K): -0.974 -0.125 0.166 -0.797 0.180 -0.025 RESID 381 (N): 2.822 0.147 -0.305 0.092 0.383 0.157 RESID 382 (R): -0.148 0.068 -0.259 0.115 0.376 0.433 RESID 383 (T): -1.510 -0.001 -0.486 -1.591 0.607 -0.301 RESID 384 (N): -2.898 -0.219 1.242 0.233 0.413 -0.017 RESID 385 (M): -4.424 -0.086 0.295 0.933 -2.087 0.342 RESID 386 (T): -9.178 0.291 0.159 -1.806 1.914 -1.228 RESID 387 (Y): -1.794 -0.034 -0.135 -1.014 -1.379 0.633 RESID 388 (E): 3.553 -0.342 0.854 0.731 0.366 -0.248 RESID 389 (K): 2.667 -0.392 0.481 1.842 0.683 0.172 RESID 390 (M): 1.000 -0.575 0.629 1.766 -0.274 0.181 RESID 391 (S): -0.997 -0.054 0.160 0.714 -0.498 0.235 RESID 392 (R): 1.499 -0.118 0.545 1.358 0.883 -0.748 RESID 393 (A): -0.022 -0.055 0.371 0.393 -0.200 -0.172 RESID 394 (L): -1.290 0.821 -0.019 1.613 -0.010 0.863 RESID 395 (R): -2.690 -0.426 1.045 0.134 0.492 -0.553 RESID 396 (H): 1.483 -0.005 -0.091 -0.780 0.097 -0.464 RESID 397 (Y): -3.018 -0.128 0.940 2.458 0.956 -0.147 RESID 398 (Y): 3.936 0.705 -5.738 -1.655 -0.538 0.575 RESID 399 (K): 2.978 -0.157 0.212 1.781 -0.137 0.055 RESID 400 (L): -2.945 0.076 -0.335 -0.442 1.435 -1.038 RESID 401 (N): 2.673 0.003 -1.999 0.360 1.236 -0.274 RESID 402 (I): -3.000 0.194 0.874 -0.561 1.467 -0.136 RESID 403 (I): 0.389 -0.180 -0.022 -0.077 1.484 -0.417 RESID 404 (R): -2.487 -0.147 0.368 0.333 0.732 0.572 RESID 405 (K): 4.086 -0.618 0.372 0.871 -0.503 -0.106 RESID 406 (E): 3.302 0.005 ----- -0.833 0.334 -0.899 RESID 407 (P): ----- 0.048 0.154 -0.813 0.901 ----- RESID 408 (G): -2.033 ----- 0.149 0.524 ----- -0.073 RESID 409 (Q): -0.864 -0.232 0.316 0.116 -0.356 -0.110 RESID 410 (R): 0.556 -0.085 -0.613 0.267 1.415 -0.206 RESID 411 (L): -1.092 -0.523 -2.096 1.414 -1.098 0.404 RESID 412 (L): -2.703 0.636 -0.170 -0.681 3.908 -0.691 RESID 413 (F): -2.544 -0.593 -1.811 1.667 1.953 -0.335 RESID 414 (R): -0.616 0.322 2.590 -1.013 2.348 0.116 RESID 415 (F): -3.698 0.016 -0.071 0.300 2.731 -0.624 RESID 416 (M): -0.973 0.392 -0.017 -3.422 -1.233 0.160 RESID 417 (K): 4.101 0.037 0.694 -0.092 2.351 0.183 RESID 418 (T): 1.123 -0.065 ----- 1.273 0.050 -0.357 RESID 419 (P): ----- 0.582 -1.233 -0.488 0.137 ----- RESID 420 (D): 0.347 -0.027 1.498 0.144 -0.098 -0.368 RESID 421 (E): 2.268 -0.035 0.227 0.244 0.898 0.126 RESID 422 (I): -0.204 0.092 0.982 -0.796 0.647 -0.175 RESID 423 (M): 1.217 0.108 -0.087 -0.273 1.199 0.008 RESID 424 (S): -0.625 0.133 -0.100 -0.464 -0.106 0.179 RESID 425 (G): 2.425 ----- -1.362 -0.523 ----- 0.285 RESID 426 (R): -1.437 0.068 0.487 0.675 0.820 0.318 RESID 427 (T): 3.758 -0.089 -0.284 -1.910 0.332 0.361 RESID 428 (D): 0.252 -0.070 -0.116 -0.735 0.130 0.709 RESID 429 (R): 0.312 0.039 0.196 -0.573 -0.097 0.356 RESID 430 (L): -0.345 -0.024 -0.456 -0.183 0.442 -0.183 RESID 431 (E): 1.046 -0.039 -0.443 0.037 0.233 -0.497 RESID 432 (H): -0.231 0.040 0.083 -0.291 -1.119 0.514 RESID 433 (L): 0.014 -0.119 0.593 0.005 0.299 -0.075 RESID 434 (E): -0.509 0.003 -1.068 -0.056 0.884 -0.159 RESID 435 (S): 1.839 0.137 -0.458 -0.815 0.335 -0.219 RESID 436 (Q): 0.197 -0.097 -0.155 -0.051 -0.225 0.123 RESID 437 (V): -3.611 -0.062 0.288 -1.331 0.185 -0.876 RESID 438 (L): ----- -0.136 0.718 0.680 0.821 ----- RESID 439 (D): 1.272 -0.007 -0.762 0.155 -1.076 -0.017 RESID 440 (E): 1.972 0.106 -0.778 -1.419 -0.029 -0.507 RESID 441 (Q): 4.069 -0.131 -0.113 1.001 -0.198 0.787 RESID 442 (T): 0.759 -0.081 -1.650 0.116 0.361 -0.464 RESID 443 (Y): 1.609 0.127 0.617 1.608 2.914 -0.282 RESID 444 (Q): 6.145 0.552 0.322 -0.813 3.038 0.227 RESID 445 (E): 3.936 0.522 0.321 -0.341 0.921 0.834 RESID 446 (D): -5.176 0.082 -0.175 -0.807 0.198 -0.189 RESID 447 (E): 1.503 -0.216 ----- 1.357 0.735 -0.047 RESID 448 (P): ----- -0.378 0.981 0.219 1.175 ----- RESID 449 (T): -3.482 -0.306 1.182 1.850 -1.343 0.056 RESID 450 (I): -3.285 -0.419 -0.470 1.688 2.619 -0.641 RESID 451 (A): -2.177 -0.039 0.124 -0.887 -0.537 -0.549 RESID 452 (S): 4.213 -0.075 ----- 0.535 -1.053 0.677 RESID 453 (P): ----- 0.039 1.273 -0.316 0.688 ----- RESID 454 (V): -4.210 -0.030 ----- 0.966 0.161 0.038 RESID 455 (G): 1.494 ----- ----- 0.234 ----- 0.293 RESID 456 (W): -0.459 0.184 ----- 0.989 -0.001 -0.189 RESID 457 (P): ----- -0.080 -0.544 0.839 1.683 ----- DATA CS_STAT_INFO N RMS: 2.400 ppm Count: 114 Average Difference: 0.094 +/- 2.409 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 127 Average Difference: 0.013 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.317 ppm Count: 111 Average Difference: -0.147 +/- 1.315 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 121 Average Difference: -0.154 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 117 Average Difference: -0.376 +/- 1.041 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 114 Average Difference: 0.008 +/- 0.486 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 119.023 4.584 RESID 335 (R): HA 4.382 4.382 4.507 -0.125 RESID 335 (R): CA 56.926 56.926 56.102 0.824 RESID 335 (R): H 9.161 9.161 7.875 1.286 RESID 336 (L): N 122.412 122.412 119.517 2.895 RESID 336 (L): CB 42.172 42.172 41.802 0.370 RESID 336 (L): H 8.775 8.775 7.411 1.364 RESID 337 (L): HA 3.669 3.669 4.336 -0.667 RESID 337 (L): CA 59.053 59.053 58.501 0.552 RESID 337 (L): CB 40.447 40.447 41.744 -1.297 RESID 338 (W): N 114.197 114.197 115.576 -1.379 RESID 338 (W): HA 3.747 3.747 4.584 -0.837 RESID 338 (W): CA 60.071 60.071 58.816 1.255 RESID 338 (W): CB 28.481 28.481 28.530 -0.049 RESID 338 (W): H 7.595 7.595 7.504 0.091 RESID 339 (D): HA 3.648 3.648 4.678 -1.030 RESID 339 (D): C 177.491 177.491 177.778 -0.287 RESID 339 (D): CA 56.197 56.197 57.408 -1.212 RESID 339 (D): CB 41.702 41.702 41.078 0.624 RESID 340 (Y): N 120.786 120.786 121.686 -0.900 RESID 340 (Y): HA 3.851 3.851 4.034 -0.183 RESID 340 (Y): C 177.016 177.016 177.832 -0.816 RESID 340 (Y): CA 61.921 61.921 61.532 0.389 RESID 340 (Y): CB 39.202 39.202 38.519 0.683 RESID 340 (Y): H 7.929 7.929 7.805 0.124 RESID 341 (V): N 114.828 114.828 119.208 -4.380 RESID 341 (V): HA 2.982 2.982 3.571 -0.589 RESID 341 (V): C 176.795 176.795 176.979 -0.184 RESID 341 (V): CA 66.855 66.855 65.573 1.282 RESID 341 (V): CB 31.152 31.152 31.806 -0.654 RESID 341 (V): H 8.291 8.291 8.351 -0.060 RESID 342 (Y): N 119.177 119.177 119.478 -0.301 RESID 342 (Y): HA 3.617 3.617 3.847 -0.230 RESID 342 (Y): C 178.765 178.765 176.933 1.832 RESID 342 (Y): CA 62.960 62.960 60.995 1.965 RESID 342 (Y): CB 38.232 38.232 38.235 -0.003 RESID 342 (Y): H 7.712 7.712 7.653 0.059 RESID 343 (Q): N 118.873 118.873 118.115 0.758 RESID 343 (Q): HA 3.833 3.833 3.933 -0.100 RESID 343 (Q): C 179.917 179.917 178.695 1.222 RESID 343 (Q): CA 58.821 58.821 58.350 0.471 RESID 343 (Q): CB 27.649 27.649 28.573 -0.924 RESID 343 (Q): H 8.076 8.076 7.833 0.243 RESID 344 (L): N 121.381 121.381 119.936 1.445 RESID 344 (L): HA 3.611 3.611 3.708 -0.097 RESID 344 (L): C 179.861 179.861 179.221 0.640 RESID 344 (L): CA 58.121 58.121 57.008 1.113 RESID 344 (L): CB 41.382 41.382 41.474 -0.092 RESID 344 (L): H 7.772 7.772 7.428 0.344 RESID 345 (L): N 116.801 116.801 116.243 0.558 RESID 345 (L): HA 3.513 3.513 3.999 -0.486 RESID 345 (L): C 178.221 178.221 177.657 0.564 RESID 345 (L): CA 56.568 56.568 56.601 -0.033 RESID 345 (L): CB 41.431 41.431 41.242 0.189 RESID 345 (L): H 7.546 7.546 7.385 0.161 RESID 346 (S): N 112.511 112.511 111.719 0.792 RESID 346 (S): HA 4.542 4.542 4.539 0.003 RESID 346 (S): C 172.510 172.510 173.931 -1.421 RESID 346 (S): CA 58.891 58.891 58.206 0.684 RESID 346 (S): CB 63.993 63.993 63.782 0.211 RESID 346 (S): H 7.277 7.277 7.359 -0.082 RESID 347 (D): N 122.234 122.234 121.114 1.120 RESID 347 (D): HA 4.969 4.969 4.905 0.064 RESID 347 (D): C 175.703 175.703 176.135 -0.432 RESID 347 (D): CA 52.761 52.761 53.466 -0.705 RESID 347 (D): CB 43.427 43.427 43.941 -0.514 RESID 347 (D): H 7.353 7.353 7.472 -0.119 RESID 348 (S): N 120.139 120.139 120.475 -0.336 RESID 348 (S): HA 4.371 4.371 4.345 0.026 RESID 348 (S): C 176.259 176.259 176.067 0.192 RESID 348 (S): CA 61.131 61.131 60.097 1.034 RESID 348 (S): CB 63.177 63.177 63.050 0.127 RESID 348 (S): H 8.691 8.691 8.859 -0.168 RESID 349 (R): N 122.716 122.716 122.931 -0.215 RESID 349 (R): HA 4.114 4.114 3.880 0.234 RESID 349 (R): C 178.154 178.154 177.594 0.560 RESID 349 (R): CA 58.531 58.531 58.648 -0.117 RESID 349 (R): CB 29.794 29.794 29.629 0.165 RESID 349 (R): H 8.586 8.586 7.418 1.168 RESID 350 (Y): N 116.201 116.201 116.021 0.180 RESID 350 (Y): HA 4.883 4.883 4.813 0.070 RESID 350 (Y): C 177.029 177.029 175.873 1.156 RESID 350 (Y): CA 58.741 58.741 55.941 2.800 RESID 350 (Y): CB 37.642 37.642 36.505 1.137 RESID 350 (Y): H 8.291 8.291 7.322 0.969 RESID 351 (E): N 120.803 120.803 121.878 -1.075 RESID 351 (E): HA 4.466 4.466 4.256 0.210 RESID 351 (E): C 176.324 176.324 177.956 -1.632 RESID 351 (E): CA 59.132 59.132 59.240 -0.108 RESID 351 (E): CB 29.864 29.864 29.054 0.810 RESID 351 (E): H 7.513 7.513 7.874 -0.361 RESID 352 (N): N 114.531 114.531 116.037 -1.506 RESID 352 (N): HA 4.492 4.492 4.578 -0.086 RESID 352 (N): C 174.497 174.497 175.602 -1.105 RESID 352 (N): CA 54.122 54.122 53.664 0.458 RESID 352 (N): CB 36.935 36.935 38.715 -1.780 RESID 352 (N): H 8.649 8.649 8.472 0.177 RESID 353 (F): N 115.501 115.501 116.261 -0.760 RESID 353 (F): HA 4.751 4.751 4.657 0.094 RESID 353 (F): C 176.442 176.442 175.224 1.218 RESID 353 (F): CB 41.502 41.502 41.692 -0.190 RESID 353 (F): H 8.555 8.555 7.944 0.611 RESID 354 (I): N 120.734 120.734 118.008 2.726 RESID 354 (I): HA 5.059 5.059 5.029 0.030 RESID 354 (I): C 179.332 179.332 173.128 6.204 RESID 354 (I): CA 59.831 59.831 60.334 -0.502 RESID 354 (I): CB 40.623 40.623 42.087 -1.464 RESID 354 (I): H 8.428 8.428 8.856 -0.428 RESID 355 (R): N 121.187 121.187 122.559 -1.372 RESID 355 (R): HA 4.904 4.904 4.881 0.023 RESID 355 (R): C 175.152 175.152 174.082 1.070 RESID 355 (R): CA 54.529 54.529 54.484 0.045 RESID 355 (R): CB 33.599 33.599 33.624 -0.026 RESID 355 (R): H 8.671 8.671 8.940 -0.269 RESID 356 (W): N 122.024 122.024 122.998 -0.974 RESID 356 (W): HA 4.884 4.884 4.775 0.109 RESID 356 (W): C 176.642 176.642 177.166 -0.524 RESID 356 (W): CA 57.960 57.960 57.793 0.167 RESID 356 (W): CB 30.634 30.634 29.345 1.289 RESID 356 (W): H 9.159 9.159 8.932 0.227 RESID 357 (E): N 125.331 125.331 125.177 0.154 RESID 357 (E): HA 4.681 4.681 4.391 0.290 RESID 357 (E): C 176.775 176.775 176.931 -0.156 RESID 357 (E): CA 56.990 56.990 57.907 -0.917 RESID 357 (E): CB 31.579 31.579 30.689 0.890 RESID 357 (E): H 9.504 9.504 8.548 0.956 RESID 358 (D): N 116.213 116.213 120.382 -4.169 RESID 358 (D): HA 4.771 4.771 4.958 -0.187 RESID 358 (D): C 176.167 176.167 175.506 0.661 RESID 358 (D): CA 53.541 53.541 53.603 -0.062 RESID 358 (D): CB 41.932 41.932 41.665 0.267 RESID 358 (D): H 7.846 7.846 8.560 -0.714 RESID 359 (K): N 127.762 127.762 125.507 2.255 RESID 359 (K): HA 3.157 3.157 3.515 -0.358 RESID 359 (K): C 178.776 178.776 177.537 1.239 RESID 359 (K): CA 60.229 60.229 58.774 1.455 RESID 359 (K): CB 32.734 32.734 32.124 0.610 RESID 359 (K): H 9.216 9.216 8.642 0.574 RESID 360 (E): N 119.601 119.601 117.718 1.883 RESID 360 (E): HA 3.925 3.925 4.070 -0.145 RESID 360 (E): C 178.684 178.684 177.322 1.362 RESID 360 (E): CA 59.570 59.570 58.485 1.085 RESID 360 (E): CB 29.177 29.177 29.695 -0.517 RESID 360 (E): H 8.340 8.340 8.111 0.229 RESID 361 (S): N 113.301 113.301 113.177 0.124 RESID 361 (S): HA 4.494 4.494 4.530 -0.036 RESID 361 (S): C 172.357 172.357 175.128 -2.771 RESID 361 (S): CA 58.807 58.807 58.778 0.029 RESID 361 (S): CB 63.768 63.768 64.419 -0.651 RESID 361 (S): H 7.463 7.463 7.735 -0.272 RESID 362 (K): N 115.170 115.170 115.595 -0.425 RESID 362 (K): HA 3.910 3.910 4.205 -0.295 RESID 362 (K): C 175.500 175.500 175.050 0.450 RESID 362 (K): CA 57.630 57.630 57.289 0.341 RESID 362 (K): CB 29.801 29.801 30.316 -0.515 RESID 362 (K): H 7.752 7.752 7.748 0.004 RESID 363 (I): N 118.274 118.274 120.870 -2.596 RESID 363 (I): HA 5.375 5.375 4.957 0.418 RESID 363 (I): C 177.068 177.068 175.850 1.218 RESID 363 (I): CA 60.428 60.428 59.983 0.445 RESID 363 (I): CB 40.206 40.206 37.374 2.832 RESID 363 (I): H 8.262 8.262 8.240 0.022 RESID 364 (F): N 128.285 128.285 126.553 1.732 RESID 364 (F): HA 5.566 5.566 5.445 0.121 RESID 364 (F): C 179.560 179.560 172.979 6.581 RESID 364 (F): CA 55.080 55.080 55.229 -0.149 RESID 364 (F): CB 44.097 44.097 42.847 1.250 RESID 364 (F): H 9.936 9.936 9.357 0.579 RESID 365 (R): N 120.953 120.953 123.447 -2.494 RESID 365 (R): HA 5.484 5.484 4.572 0.912 RESID 365 (R): C 176.522 176.522 174.477 2.045 RESID 365 (R): CA 53.584 53.584 53.467 0.117 RESID 365 (R): CB 36.439 36.439 33.974 2.465 RESID 365 (R): H 9.430 9.430 9.176 0.254 RESID 366 (I): N 125.455 125.455 128.130 -2.675 RESID 366 (I): HA 4.201 4.201 4.025 0.176 RESID 366 (I): C 173.923 173.923 175.305 -1.382 RESID 366 (I): CA 63.110 63.110 62.127 0.983 RESID 366 (I): CB 37.964 37.964 37.400 0.564 RESID 366 (I): H 8.639 8.639 8.135 0.504 RESID 367 (V): N 129.251 129.251 128.515 0.736 RESID 367 (V): HA 3.674 3.674 3.854 -0.180 RESID 367 (V): C 175.948 175.948 176.072 -0.124 RESID 367 (V): CA 64.171 64.171 64.464 -0.293 RESID 367 (V): CB 32.870 32.870 32.149 0.721 RESID 367 (V): H 7.839 7.839 8.536 -0.697 RESID 368 (D): N 114.991 114.991 119.145 -4.154 RESID 368 (D): HA 5.213 5.213 5.003 0.210 RESID 368 (D): CA 50.242 50.242 50.830 -0.588 RESID 368 (D): CB 42.169 42.169 42.099 0.070 RESID 368 (D): H 7.279 7.279 7.981 -0.702 RESID 369 (P): HA 3.794 3.794 4.350 -0.556 RESID 369 (P): C 178.037 178.037 178.170 -0.133 RESID 369 (P): CA 65.619 65.619 65.774 -0.155 RESID 369 (P): CB 31.057 31.057 31.794 -0.737 RESID 370 (N): N 115.439 115.439 116.917 -1.478 RESID 370 (N): HA 4.596 4.596 4.572 0.024 RESID 370 (N): C 178.570 178.570 177.764 0.806 RESID 370 (N): CA 56.501 56.501 55.916 0.585 RESID 370 (N): CB 38.012 38.012 37.902 0.110 RESID 370 (N): H 8.121 8.121 8.382 -0.261 RESID 371 (G): N 111.317 111.317 108.467 2.850 RESID 371 (G): C 176.090 176.090 176.739 -0.649 RESID 371 (G): CA 47.932 47.932 47.011 0.921 RESID 371 (G): H 8.622 8.622 8.891 -0.269 RESID 372 (L): N 122.892 122.892 123.798 -0.906 RESID 372 (L): HA 4.031 4.031 4.306 -0.275 RESID 372 (L): C 177.766 177.766 178.860 -1.094 RESID 372 (L): CA 57.830 57.830 57.807 0.023 RESID 372 (L): CB 42.132 42.132 41.301 0.831 RESID 372 (L): H 8.881 8.881 8.639 0.242 RESID 373 (A): N 120.112 120.112 121.749 -1.637 RESID 373 (A): HA 4.458 4.458 4.144 0.314 RESID 373 (A): C 179.093 179.093 180.052 -0.959 RESID 373 (A): CA 55.451 55.451 55.141 0.310 RESID 373 (A): CB 18.324 18.324 18.452 -0.128 RESID 373 (A): H 8.072 8.072 8.704 -0.633 RESID 374 (R): N 117.916 117.916 119.326 -1.410 RESID 374 (R): HA 4.093 4.093 4.093 0.000 RESID 374 (R): C 179.473 179.473 179.182 0.291 RESID 374 (R): CA 59.372 59.372 59.816 -0.444 RESID 374 (R): CB 30.114 30.114 30.215 -0.101 RESID 374 (R): H 7.769 7.769 8.190 -0.421 RESID 375 (L): N 121.489 121.489 120.628 0.861 RESID 375 (L): HA 4.007 4.007 4.063 -0.056 RESID 375 (L): C 180.049 180.049 179.097 0.952 RESID 375 (L): CA 58.390 58.390 58.063 0.327 RESID 375 (L): CB 41.552 41.552 41.822 -0.270 RESID 375 (L): H 7.903 7.903 8.439 -0.536 RESID 376 (W): N 121.466 121.466 121.407 0.059 RESID 376 (W): HA 4.089 4.089 3.827 0.262 RESID 376 (W): C 177.939 177.939 178.409 -0.470 RESID 376 (W): CA 60.022 60.022 61.021 -0.999 RESID 376 (W): CB 28.817 28.817 29.033 -0.216 RESID 376 (W): H 8.633 8.633 8.942 -0.309 RESID 377 (G): N 105.142 105.142 106.061 -0.919 RESID 377 (G): C 176.128 176.128 175.505 0.623 RESID 377 (G): CA 48.035 48.035 47.007 1.028 RESID 377 (G): H 8.828 8.828 8.839 -0.011 RESID 378 (N): N 120.327 120.327 120.967 -0.640 RESID 378 (N): HA 4.402 4.402 4.305 0.097 RESID 378 (N): C 178.625 178.625 177.732 0.893 RESID 378 (N): CA 56.231 56.231 55.887 0.344 RESID 378 (N): CB 38.132 38.132 38.607 -0.475 RESID 378 (N): H 8.212 8.212 8.339 -0.127 RESID 379 (H): N 121.871 121.871 119.065 2.806 RESID 379 (H): HA 4.205 4.205 4.279 -0.074 RESID 379 (H): C 176.086 176.086 176.346 -0.260 RESID 379 (H): CA 59.390 59.390 58.307 1.083 RESID 379 (H): CB 29.564 29.564 29.558 0.006 RESID 379 (H): H 8.094 8.094 7.731 0.363 RESID 380 (K): N 115.181 115.181 117.598 -2.417 RESID 380 (K): HA 3.911 3.911 4.106 -0.195 RESID 380 (K): C 175.348 175.348 175.440 -0.092 RESID 380 (K): CA 53.632 53.632 54.154 -0.522 RESID 380 (K): CB 30.742 30.742 31.134 -0.392 RESID 380 (K): H 7.482 7.482 7.447 0.035 RESID 381 (N): N 116.362 116.362 113.788 2.574 RESID 381 (N): HA 4.259 4.259 4.186 0.073 RESID 381 (N): C 174.400 174.400 174.305 0.095 RESID 381 (N): CA 54.312 54.312 54.408 -0.096 RESID 381 (N): CB 37.272 37.272 37.030 0.242 RESID 381 (N): H 7.753 7.753 7.642 0.111 RESID 382 (R): N 117.723 117.723 118.825 -1.102 RESID 382 (R): HA 4.658 4.658 4.642 0.016 RESID 382 (R): C 176.209 176.209 175.952 0.257 RESID 382 (R): CA 53.668 53.668 53.719 -0.051 RESID 382 (R): CB 32.212 32.212 32.208 0.004 RESID 382 (R): H 8.476 8.476 8.185 0.291 RESID 383 (T): N 114.109 114.109 114.728 -0.619 RESID 383 (T): HA 4.221 4.221 4.256 -0.035 RESID 383 (T): C 174.644 174.644 174.945 -0.301 RESID 383 (T): CA 62.187 62.187 62.994 -0.807 RESID 383 (T): CB 69.710 69.710 69.334 0.376 RESID 383 (T): H 8.333 8.333 8.422 -0.089 RESID 384 (N): N 118.768 118.768 122.998 -4.230 RESID 384 (N): HA 4.609 4.609 4.734 -0.125 RESID 384 (N): C 174.975 174.975 173.767 1.208 RESID 384 (N): CA 53.193 53.193 53.456 -0.263 RESID 384 (N): CB 37.632 37.632 37.353 0.279 RESID 384 (N): H 8.521 8.521 8.315 0.206 RESID 385 (M): N 119.621 119.621 123.984 -4.363 RESID 385 (M): HA 4.566 4.566 4.701 -0.135 RESID 385 (M): C 175.078 175.078 174.758 0.320 RESID 385 (M): CA 55.298 55.298 54.362 0.936 RESID 385 (M): CB 31.244 31.244 33.503 -2.259 RESID 385 (M): H 8.162 8.162 7.998 0.164 RESID 386 (T): N 113.114 113.114 121.535 -8.421 RESID 386 (T): HA 4.824 4.824 4.620 0.204 RESID 386 (T): C 175.549 175.549 175.194 0.355 RESID 386 (T): CA 59.060 59.060 60.945 -1.885 RESID 386 (T): CB 72.290 72.290 70.710 1.580 RESID 386 (T): H 7.031 7.031 8.076 -1.045 RESID 387 (Y): N 123.401 123.401 125.661 -2.260 RESID 387 (Y): HA 4.134 4.134 4.125 0.009 RESID 387 (Y): C 177.304 177.304 177.502 -0.198 RESID 387 (Y): CA 62.300 62.300 63.085 -0.785 RESID 387 (Y): CB 37.359 37.359 38.587 -1.228 RESID 387 (Y): H 9.691 9.691 9.207 0.484 RESID 388 (E): N 120.999 120.999 116.997 4.002 RESID 388 (E): HA 3.823 3.823 4.163 -0.340 RESID 388 (E): C 179.213 179.213 178.815 0.398 RESID 388 (E): CA 60.477 60.477 59.640 0.837 RESID 388 (E): CB 28.895 28.895 28.494 0.401 RESID 388 (E): H 8.838 8.838 9.112 -0.274 RESID 389 (K): N 118.962 118.962 117.461 1.501 RESID 389 (K): HA 3.939 3.939 4.187 -0.248 RESID 389 (K): C 178.797 178.797 178.492 0.305 RESID 389 (K): CA 60.065 60.065 58.613 1.452 RESID 389 (K): CB 33.378 33.378 32.550 0.827 RESID 389 (K): H 7.506 7.506 7.700 -0.194 RESID 390 (M): N 120.087 120.087 119.139 0.948 RESID 390 (M): HA 3.869 3.869 4.421 -0.552 RESID 390 (M): C 178.146 178.146 177.344 0.802 RESID 390 (M): CA 59.776 59.776 58.010 1.766 RESID 390 (M): CB 33.462 33.462 33.533 -0.071 RESID 390 (M): H 8.051 8.051 7.837 0.214 RESID 391 (S): N 114.537 114.537 115.530 -0.993 RESID 391 (S): HA 3.786 3.786 3.799 -0.013 RESID 391 (S): C 176.380 176.380 176.187 0.193 RESID 391 (S): CA 61.600 61.600 60.824 0.776 RESID 391 (S): CB 62.251 62.251 62.831 -0.580 RESID 391 (S): H 8.853 8.853 8.664 0.189 RESID 392 (R): N 122.214 122.214 121.459 0.755 RESID 392 (R): HA 3.928 3.928 4.057 -0.129 RESID 392 (R): C 178.732 178.732 178.203 0.529 RESID 392 (R): CA 59.490 59.490 58.538 0.952 RESID 392 (R): CB 30.207 30.207 29.373 0.834 RESID 392 (R): H 7.471 7.471 8.107 -0.636 RESID 393 (A): N 121.091 121.091 120.811 0.280 RESID 393 (A): HA 4.162 4.162 4.112 0.050 RESID 393 (A): C 179.699 179.699 178.744 0.955 RESID 393 (A): CA 54.722 54.722 53.810 0.912 RESID 393 (A): CB 18.154 18.154 18.256 -0.102 RESID 393 (A): H 7.376 7.376 7.469 -0.093 RESID 394 (L): N 117.568 117.568 118.257 -0.689 RESID 394 (L): HA 3.777 3.777 2.918 0.859 RESID 394 (L): C 178.085 178.085 178.224 -0.139 RESID 394 (L): CA 58.075 58.075 56.397 1.678 RESID 394 (L): CB 41.052 41.052 41.002 0.050 RESID 394 (L): H 7.853 7.853 6.828 1.025 RESID 395 (R): N 116.111 116.111 118.872 -2.761 RESID 395 (R): HA 3.529 3.529 4.125 -0.596 RESID 395 (R): C 179.519 179.519 178.426 1.093 RESID 395 (R): CA 59.133 59.133 58.991 0.142 RESID 395 (R): CB 30.004 30.004 29.806 0.198 RESID 395 (R): H 7.521 7.521 8.116 -0.595 RESID 396 (H): N 118.081 118.081 116.288 1.793 RESID 396 (H): HA 4.436 4.436 4.523 -0.087 RESID 396 (H): C 177.826 177.826 177.785 0.041 RESID 396 (H): CA 59.063 59.063 58.509 0.554 RESID 396 (H): CB 30.154 30.154 29.448 0.706 RESID 396 (H): H 7.241 7.241 7.456 -0.215 RESID 397 (Y): N 116.301 116.301 119.624 -3.323 RESID 397 (Y): HA 4.128 4.128 4.187 -0.059 RESID 397 (Y): C 179.075 179.075 177.801 1.274 RESID 397 (Y): CA 61.525 61.525 58.855 2.670 RESID 397 (Y): CB 37.522 37.522 36.797 0.724 RESID 397 (Y): H 7.532 7.532 7.200 0.332 RESID 398 (Y): N 121.389 121.389 117.545 3.844 RESID 398 (Y): HA 5.474 5.474 4.677 0.797 RESID 398 (Y): C 172.285 172.285 178.039 -5.754 RESID 398 (Y): CA 57.651 57.651 60.005 -2.353 RESID 398 (Y): CB 37.055 37.055 37.624 -0.569 RESID 398 (Y): H 8.061 8.061 7.775 0.286 RESID 399 (K): N 121.098 121.098 117.922 3.176 RESID 399 (K): HA 4.125 4.125 4.258 -0.133 RESID 399 (K): C 178.122 178.122 177.975 0.147 RESID 399 (K): CA 58.801 58.801 57.270 1.531 RESID 399 (K): CB 32.242 32.242 32.173 0.069 RESID 399 (K): H 7.799 7.799 7.626 0.173 RESID 400 (L): N 116.117 116.117 117.877 -1.760 RESID 400 (L): HA 4.312 4.312 4.274 0.037 RESID 400 (L): C 175.903 175.903 176.766 -0.863 RESID 400 (L): CA 54.642 54.642 55.434 -0.792 RESID 400 (L): CB 42.796 42.796 41.746 1.050 RESID 400 (L): H 7.257 7.257 7.767 -0.510 RESID 401 (N): N 115.181 115.181 115.375 -0.194 RESID 401 (N): HA 4.368 4.368 4.396 -0.028 RESID 401 (N): C 173.597 173.597 176.041 -2.444 RESID 401 (N): CA 54.622 54.622 54.836 -0.213 RESID 401 (N): CB 37.252 37.252 36.567 0.685 RESID 401 (N): H 8.061 8.061 7.896 0.165 RESID 402 (I): N 114.031 114.031 118.448 -4.417 RESID 402 (I): HA 4.128 4.128 3.959 0.169 RESID 402 (I): C 176.467 176.467 175.261 1.206 RESID 402 (I): CA 63.720 63.720 64.332 -0.612 RESID 402 (I): CB 40.491 40.491 39.135 1.356 RESID 402 (I): H 8.104 8.104 8.115 -0.011 RESID 403 (I): N 116.973 116.973 117.558 -0.585 RESID 403 (I): HA 5.014 5.014 5.067 -0.053 RESID 403 (I): C 174.039 174.039 174.044 -0.005 RESID 403 (I): CA 59.357 59.357 59.533 -0.176 RESID 403 (I): CB 43.362 43.362 40.838 2.524 RESID 403 (I): H 7.099 7.099 7.314 -0.215 RESID 404 (R): N 123.639 123.639 126.103 -2.464 RESID 404 (R): HA 4.771 4.771 4.923 -0.152 RESID 404 (R): C 174.917 174.917 174.142 0.775 RESID 404 (R): CA 54.261 54.261 54.168 0.093 RESID 404 (R): CB 34.689 34.689 33.581 1.108 RESID 404 (R): H 8.983 8.983 8.414 0.569 RESID 405 (K): N 125.665 125.665 121.960 3.705 RESID 405 (K): HA 4.071 4.071 4.686 -0.615 RESID 405 (K): C 176.525 176.525 176.374 0.151 RESID 405 (K): CA 56.470 56.470 55.931 0.539 RESID 405 (K): CB 32.649 32.649 33.351 -0.702 RESID 405 (K): H 8.263 8.263 8.409 -0.146 RESID 406 (E): N 128.072 128.072 123.763 4.309 RESID 406 (E): HA 4.432 4.432 4.540 -0.108 RESID 406 (E): CA 53.747 53.747 54.296 -0.549 RESID 406 (E): CB 29.914 29.914 29.657 0.257 RESID 406 (E): H 8.024 8.024 8.972 -0.948 RESID 407 (P): HA 4.282 4.282 4.261 0.021 RESID 407 (P): C 177.719 177.719 177.616 0.103 RESID 407 (P): CA 63.407 63.407 64.260 -0.853 RESID 407 (P): CB 32.184 32.184 31.278 0.906 RESID 408 (G): N 109.716 109.716 112.159 -2.443 RESID 408 (G): C 174.053 174.053 173.954 0.099 RESID 408 (G): CA 45.519 45.519 44.975 0.544 RESID 408 (G): H 8.531 8.531 8.686 -0.155 RESID 409 (Q): N 116.964 116.964 118.168 -1.204 RESID 409 (Q): HA 4.488 4.488 4.629 -0.141 RESID 409 (Q): C 175.390 175.390 175.077 0.313 RESID 409 (Q): CA 54.359 54.359 54.132 0.227 RESID 409 (Q): CB 31.202 31.202 31.131 0.071 RESID 409 (Q): H 7.559 7.559 7.773 -0.214 RESID 410 (R): N 120.457 120.457 120.526 -0.069 RESID 410 (R): HA 4.262 4.262 4.267 -0.005 RESID 410 (R): C 176.270 176.270 176.822 -0.552 RESID 410 (R): CA 56.821 56.821 56.117 0.704 RESID 410 (R): CB 31.502 31.502 29.957 1.545 RESID 410 (R): H 8.251 8.251 8.472 -0.221 RESID 411 (L): N 119.348 119.348 121.911 -2.563 RESID 411 (L): HA 4.023 4.023 4.376 -0.353 RESID 411 (L): C 173.279 173.279 175.916 -2.637 RESID 411 (L): CA 55.030 55.030 54.029 1.001 RESID 411 (L): CB 40.335 40.335 40.702 -0.367 RESID 411 (L): H 8.435 8.435 8.222 0.213 RESID 412 (L): N 119.070 119.070 121.239 -2.169 RESID 412 (L): HA 5.013 5.013 4.241 0.772 RESID 412 (L): C 175.361 175.361 175.728 -0.367 RESID 412 (L): CA 53.212 53.212 54.267 -1.055 RESID 412 (L): CB 45.471 45.471 41.321 4.150 RESID 412 (L): H 6.751 6.751 7.378 -0.627 RESID 413 (F): N 122.184 122.184 124.531 -2.347 RESID 413 (F): HA 4.865 4.865 5.470 -0.605 RESID 413 (F): C 172.849 172.849 174.558 -1.709 RESID 413 (F): CA 55.921 55.921 54.352 1.569 RESID 413 (F): CB 44.569 44.569 42.612 1.957 RESID 413 (F): H 8.661 8.661 8.937 -0.276 RESID 414 (R): N 119.461 119.461 119.786 -0.325 RESID 414 (R): HA 5.581 5.581 5.384 0.197 RESID 414 (R): C 177.641 177.641 174.988 2.653 RESID 414 (R): CA 54.239 54.239 55.217 -0.978 RESID 414 (R): CB 36.198 36.198 34.235 1.963 RESID 414 (R): H 9.098 9.098 9.172 -0.074 RESID 415 (F): N 124.274 124.274 127.807 -3.533 RESID 415 (F): HA 5.027 5.027 5.057 -0.030 RESID 415 (F): C 176.117 176.117 175.798 0.319 RESID 415 (F): CA 59.657 59.657 58.847 0.810 RESID 415 (F): CB 40.819 40.819 38.226 2.593 RESID 415 (F): H 8.928 8.928 9.591 -0.663 RESID 416 (M): N 121.081 121.081 121.672 -0.591 RESID 416 (M): HA 4.656 4.656 4.295 0.361 RESID 416 (M): C 176.444 176.444 176.581 -0.137 RESID 416 (M): CA 54.681 54.681 58.469 -3.788 RESID 416 (M): CB 31.698 31.698 32.893 -1.195 RESID 416 (M): H 8.676 8.676 8.573 0.103 RESID 417 (K): N 117.772 117.772 113.647 4.125 RESID 417 (K): HA 4.899 4.899 4.736 0.163 RESID 417 (K): C 175.621 175.621 174.978 0.643 RESID 417 (K): CA 54.522 54.522 54.545 -0.023 RESID 417 (K): CB 37.905 37.905 35.712 2.193 RESID 417 (K): H 7.624 7.624 7.390 0.234 RESID 418 (T): N 112.426 112.426 110.399 2.027 RESID 418 (T): HA 4.372 4.372 4.474 -0.102 RESID 418 (T): CA 59.786 59.786 58.093 1.693 RESID 418 (T): CB 68.040 68.040 69.105 -1.065 RESID 418 (T): H 8.787 8.787 9.048 -0.261 RESID 419 (P): HA 3.654 3.654 2.942 0.712 RESID 419 (P): C 177.412 177.412 178.336 -0.924 RESID 419 (P): CA 65.712 65.712 66.228 -0.516 RESID 419 (P): CB 31.762 31.762 31.608 0.154 RESID 420 (D): N 114.221 114.221 115.309 -1.088 RESID 420 (D): HA 4.224 4.224 4.321 -0.097 RESID 420 (D): C 178.341 178.341 177.637 0.704 RESID 420 (D): CA 56.657 56.657 56.389 0.268 RESID 420 (D): CB 40.642 40.642 40.578 0.064 RESID 420 (D): H 7.958 7.958 8.472 -0.514 RESID 421 (E): N 119.443 119.443 117.511 1.932 RESID 421 (E): HA 4.006 4.006 4.054 -0.048 RESID 421 (E): C 179.238 179.238 178.558 0.680 RESID 421 (E): CA 58.458 58.458 58.620 -0.162 RESID 421 (E): CB 30.774 30.774 30.057 0.717 RESID 421 (E): H 7.628 7.628 7.627 0.001 RESID 422 (I): N 120.617 120.617 120.655 -0.038 RESID 422 (I): HA 3.589 3.589 3.567 0.022 RESID 422 (I): C 178.124 178.124 176.792 1.332 RESID 422 (I): CA 63.878 63.878 64.523 -0.645 RESID 422 (I): CB 38.142 38.142 37.590 0.552 RESID 422 (I): H 7.896 7.896 7.569 0.327 RESID 423 (M): N 117.857 117.857 115.913 1.944 RESID 423 (M): HA 4.365 4.365 4.303 0.062 RESID 423 (M): C 177.009 177.009 176.392 0.617 RESID 423 (M): CA 56.527 56.527 56.622 -0.095 RESID 423 (M): CB 32.617 32.617 31.792 0.825 RESID 423 (M): H 8.161 8.161 7.591 0.570 RESID 424 (S): N 114.591 114.591 114.470 0.121 RESID 424 (S): HA 4.406 4.406 4.345 0.061 RESID 424 (S): C 175.262 175.262 174.892 0.370 RESID 424 (S): CA 59.482 59.482 59.152 0.330 RESID 424 (S): CB 63.466 63.466 63.039 0.427 RESID 424 (S): H 7.744 7.744 7.581 0.163 RESID 425 (G): N 109.590 109.590 108.867 0.723 RESID 425 (G): C 174.197 174.197 176.017 -1.820 RESID 425 (G): CA 45.122 45.122 45.462 -0.340 RESID 425 (G): H 7.970 7.970 7.650 0.320 RESID 426 (R): N 119.792 119.792 123.301 -3.509 RESID 426 (R): HA 4.567 4.567 4.215 0.352 RESID 426 (R): C 177.866 177.866 178.077 -0.211 RESID 426 (R): CA 55.757 55.757 57.387 -1.630 RESID 426 (R): CB 30.059 30.059 29.408 0.651 RESID 426 (R): H 8.144 8.144 8.206 -0.062 RESID 427 (T): N 114.770 114.770 112.837 1.933 RESID 427 (T): HA 4.221 4.221 4.219 0.002 RESID 427 (T): C 175.449 175.449 176.129 -0.680 RESID 427 (T): CA 63.411 63.411 65.942 -2.531 RESID 427 (T): CB 69.080 69.080 67.989 1.091 RESID 427 (T): H 8.427 8.427 7.710 0.717 RESID 428 (D): N 122.017 122.017 123.385 -1.368 RESID 428 (D): HA 4.404 4.404 4.374 0.030 RESID 428 (D): C 178.042 178.042 178.204 -0.162 RESID 428 (D): CA 56.438 56.438 59.008 -2.570 RESID 428 (D): CB 40.012 40.012 40.513 -0.501 RESID 428 (D): H 8.659 8.659 7.883 0.776 RESID 429 (R): N 120.083 120.083 119.350 0.733 RESID 429 (R): HA 4.190 4.190 4.143 0.047 RESID 429 (R): C 178.236 178.236 178.188 0.048 RESID 429 (R): CA 58.307 58.307 58.934 -0.627 RESID 429 (R): CB 30.073 30.073 30.186 -0.113 RESID 429 (R): H 8.011 8.011 7.530 0.481 RESID 430 (L): N 119.784 119.784 121.156 -1.372 RESID 430 (L): HA 4.048 4.048 4.243 -0.195 RESID 430 (L): C 178.209 178.209 178.790 -0.581 RESID 430 (L): CA 57.535 57.535 58.214 -0.679 RESID 430 (L): CB 42.218 42.218 41.802 0.416 RESID 430 (L): H 7.667 7.667 7.588 0.079 RESID 431 (E): N 119.434 119.434 118.491 0.943 RESID 431 (E): HA 3.962 3.962 3.981 -0.019 RESID 431 (E): C 178.773 178.773 179.305 -0.532 RESID 431 (E): CA 59.470 59.470 59.596 -0.126 RESID 431 (E): CB 29.667 29.667 29.176 0.491 RESID 431 (E): H 8.339 8.339 8.767 -0.428 RESID 432 (H): N 118.026 118.026 118.403 -0.377 RESID 432 (H): HA 4.463 4.463 4.469 -0.006 RESID 432 (H): C 177.322 177.322 177.615 -0.293 RESID 432 (H): CA 58.432 58.432 59.046 -0.614 RESID 432 (H): CB 29.237 29.237 30.397 -1.160 RESID 432 (H): H 7.995 7.995 7.509 0.486 RESID 433 (L): N 120.785 120.785 121.471 -0.686 RESID 433 (L): HA 3.971 3.971 4.294 -0.323 RESID 433 (L): C 179.014 179.014 178.881 0.133 RESID 433 (L): CA 57.570 57.570 57.383 0.187 RESID 433 (L): CB 41.606 41.606 41.035 0.571 RESID 433 (L): H 8.077 8.077 8.507 -0.430 RESID 434 (E): N 119.107 119.107 119.528 -0.421 RESID 434 (E): HA 4.025 4.025 4.072 -0.047 RESID 434 (E): C 178.187 178.187 179.143 -0.956 RESID 434 (E): CA 60.221 60.221 60.567 -0.346 RESID 434 (E): CB 30.104 30.104 29.344 0.760 RESID 434 (E): H 8.443 8.443 8.852 -0.409 RESID 435 (S): N 114.129 114.129 112.327 1.802 RESID 435 (S): HA 4.204 4.204 4.128 0.076 RESID 435 (S): C 175.924 175.924 175.979 -0.055 RESID 435 (S): CA 61.303 61.303 60.799 0.504 RESID 435 (S): CB 63.070 63.070 62.740 0.330 RESID 435 (S): H 8.041 8.041 8.313 -0.272 RESID 436 (Q): N 120.201 120.201 120.340 -0.139 RESID 436 (Q): HA 4.124 4.124 4.145 -0.021 RESID 436 (Q): C 178.242 178.242 178.260 -0.018 RESID 436 (Q): CA 58.242 58.242 58.234 0.008 RESID 436 (Q): CB 29.001 29.001 29.072 -0.071 RESID 436 (Q): H 7.823 7.823 7.705 0.118 RESID 437 (V): N 117.503 117.503 120.793 -3.290 RESID 437 (V): HA 3.955 3.955 3.878 0.077 RESID 437 (V): C 177.462 177.462 177.437 0.025 RESID 437 (V): CA 64.414 64.414 65.305 -0.890 RESID 437 (V): CB 32.192 32.192 31.622 0.570 RESID 437 (V): H 7.711 7.711 8.643 -0.932 RESID 438 (L): HA 4.072 4.072 4.148 -0.076 RESID 438 (L): C 177.614 177.614 177.963 -0.349 RESID 438 (L): CA 56.521 56.521 56.555 -0.034 RESID 438 (L): CB 42.149 42.149 41.245 0.904 RESID 439 (D): N 118.500 118.500 116.606 1.894 RESID 439 (D): HA 4.685 4.685 4.547 0.138 RESID 439 (D): C 176.372 176.372 177.410 -1.038 RESID 439 (D): CA 54.653 54.653 54.857 -0.204 RESID 439 (D): CB 41.425 41.425 41.378 0.047 RESID 439 (D): H 7.872 7.872 7.358 0.514 RESID 440 (E): N 120.701 120.701 118.335 2.366 RESID 440 (E): HA 4.188 4.188 4.082 0.106 RESID 440 (E): C 176.739 176.739 177.035 -0.296 RESID 440 (E): CA 57.310 57.310 58.044 -0.734 RESID 440 (E): CB 30.091 30.091 29.935 0.156 RESID 440 (E): H 7.929 7.929 8.058 -0.129 RESID 441 (Q): N 120.829 120.829 116.785 4.044 RESID 441 (Q): HA 4.341 4.341 4.300 0.041 RESID 441 (Q): C 176.214 176.214 175.925 0.289 RESID 441 (Q): CA 56.103 56.103 56.178 -0.076 RESID 441 (Q): CB 29.607 29.607 29.810 -0.203 RESID 441 (Q): H 8.434 8.434 7.718 0.716 RESID 442 (T): N 114.861 114.861 117.083 -2.222 RESID 442 (T): HA 4.258 4.258 4.295 -0.037 RESID 442 (T): C 174.095 174.095 176.874 -2.779 RESID 442 (T): CA 62.140 62.140 61.942 0.198 RESID 442 (T): CB 69.870 69.870 69.377 0.493 RESID 442 (T): H 8.038 8.038 8.445 -0.407 RESID 443 (Y): N 122.709 122.709 119.849 2.860 RESID 443 (Y): HA 4.552 4.552 4.376 0.176 RESID 443 (Y): C 175.303 175.303 174.662 0.641 RESID 443 (Y): CA 57.921 57.921 57.179 0.742 RESID 443 (Y): CB 38.982 38.982 36.149 2.833 RESID 443 (Y): H 8.171 8.171 8.572 -0.401 RESID 444 (Q): N 122.768 122.768 118.425 4.343 RESID 444 (Q): HA 4.284 4.284 3.725 0.559 RESID 444 (Q): C 175.372 175.372 174.968 0.404 RESID 444 (Q): CA 55.543 55.543 55.942 -0.399 RESID 444 (Q): CB 29.894 29.894 27.641 2.253 RESID 444 (Q): H 8.202 8.202 7.662 0.540 RESID 445 (E): N 122.370 122.370 119.441 2.929 RESID 445 (E): HA 4.225 4.225 3.032 1.193 RESID 445 (E): C 176.058 176.058 175.417 0.641 RESID 445 (E): CA 56.612 56.612 56.870 -0.258 RESID 445 (E): CB 30.517 30.517 29.519 0.998 RESID 445 (E): H 8.371 8.371 7.507 0.864 RESID 446 (D): N 121.090 121.090 124.740 -3.650 RESID 446 (D): HA 4.595 4.595 4.515 0.080 RESID 446 (D): C 175.872 175.872 175.285 0.587 RESID 446 (D): CA 54.382 54.382 54.828 -0.445 RESID 446 (D): CB 41.402 41.402 41.860 -0.458 RESID 446 (D): H 8.336 8.336 8.494 -0.158 RESID 447 (E): N 121.977 121.977 118.162 3.815 RESID 447 (E): HA 4.575 4.575 4.737 -0.162 RESID 447 (E): CA 54.442 54.442 53.271 1.171 RESID 447 (E): CB 30.254 30.254 30.363 -0.109 RESID 447 (E): H 8.194 8.194 8.002 0.192 RESID 448 (P): HA 4.461 4.461 4.847 -0.386 RESID 448 (P): C 177.160 177.160 176.144 1.016 RESID 448 (P): CA 63.371 63.371 63.105 0.266 RESID 448 (P): CB 32.302 32.302 30.466 1.836 RESID 449 (T): N 114.788 114.788 117.464 -2.676 RESID 449 (T): HA 4.292 4.292 4.518 -0.226 RESID 449 (T): C 174.664 174.664 173.980 0.684 RESID 449 (T): CA 62.117 62.117 61.946 0.171 RESID 449 (T): CB 69.861 69.861 70.050 -0.189 RESID 449 (T): H 8.235 8.235 8.801 -0.566 RESID 450 (I): N 123.074 123.074 125.383 -2.309 RESID 450 (I): HA 4.169 4.169 4.057 0.112 RESID 450 (I): C 175.683 175.683 175.330 0.353 RESID 450 (I): CA 60.987 60.987 59.487 1.500 RESID 450 (I): CB 38.983 38.983 36.754 2.229 RESID 450 (I): H 8.043 8.043 8.434 -0.391 RESID 451 (A): N 128.011 128.011 131.324 -3.313 RESID 451 (A): HA 4.332 4.332 4.467 -0.135 RESID 451 (A): C 177.333 177.333 176.585 0.748 RESID 451 (A): CA 52.364 52.364 51.454 0.910 RESID 451 (A): CB 19.534 19.534 18.676 0.858 RESID 451 (A): H 8.277 8.277 8.320 -0.043 RESID 452 (S): N 116.575 116.575 116.742 -0.167 RESID 452 (S): HA 4.672 4.672 4.263 0.409 RESID 452 (S): CA 56.230 56.230 58.317 -2.087 RESID 452 (S): CB 63.460 63.460 62.104 1.356 RESID 452 (S): H 8.161 8.161 8.176 -0.015 RESID 453 (P): HA 4.395 4.395 4.273 0.122 RESID 453 (P): C 176.993 176.993 175.963 1.030 RESID 453 (P): CA 63.303 63.303 63.130 0.173 RESID 453 (P): CB 32.149 32.149 31.534 0.615 RESID 454 (V): N 119.733 119.733 123.804 -4.071 RESID 454 (V): HA 4.010 4.010 3.873 0.137 RESID 454 (V): CA 62.674 62.674 61.524 1.150 RESID 454 (V): CB 32.669 32.669 31.855 0.813 RESID 454 (V): H 8.058 8.058 7.732 0.326 RESID 455 (G): N 111.901 111.901 109.737 2.164 RESID 455 (G): CA 45.152 45.152 45.376 -0.223 RESID 455 (G): H 8.255 8.255 7.898 0.357 RESID 456 (W): N 122.405 122.405 122.100 0.305 RESID 456 (W): HA 4.929 4.929 4.861 0.068 RESID 456 (W): CA 55.029 55.029 53.508 1.521 RESID 456 (W): CB 29.383 29.383 28.577 0.806 RESID 456 (W): H 7.906 7.906 7.894 0.012 RESID 457 (P): HA 4.429 4.429 4.559 -0.130 RESID 457 (P): C 175.951 175.951 175.884 0.067 RESID 457 (P): CA 63.558 63.558 63.036 0.522 RESID 457 (P): CB 31.932 31.932 31.078 0.854 N HA C CA CB H RESID 336 (L): 2.895 ----- ----- ----- 0.370 1.364 RESID 337 (L): ----- -0.667 ----- 0.552 -1.297 ----- RESID 338 (W): -1.379 -0.837 ----- 1.255 -0.049 0.091 RESID 339 (D): ----- -1.030 -0.287 -1.212 0.624 ----- RESID 340 (Y): -0.900 -0.183 -0.816 0.389 0.683 0.124 RESID 341 (V): -4.380 -0.589 -0.184 1.282 -0.654 -0.060 RESID 342 (Y): -0.301 -0.230 1.832 1.965 -0.003 0.059 RESID 343 (Q): 0.758 -0.100 1.222 0.471 -0.924 0.243 RESID 344 (L): 1.445 -0.097 0.640 1.113 -0.092 0.344 RESID 345 (L): 0.558 -0.486 0.564 -0.033 0.189 0.161 RESID 346 (S): 0.792 0.003 -1.421 0.684 0.211 -0.082 RESID 347 (D): 1.120 0.064 -0.432 -0.705 -0.514 -0.119 RESID 348 (S): -0.336 0.026 0.192 1.034 0.127 -0.168 RESID 349 (R): -0.215 0.234 0.560 -0.117 0.165 1.168 RESID 350 (Y): 0.180 0.070 1.156 2.800 1.137 0.969 RESID 351 (E): -1.075 0.210 -1.632 -0.108 0.810 -0.361 RESID 352 (N): -1.506 -0.086 -1.105 0.458 -1.780 0.177 RESID 353 (F): -0.760 0.094 1.218 ----- -0.190 0.611 RESID 354 (I): 2.726 0.030 6.204 -0.502 -1.464 -0.428 RESID 355 (R): -1.372 0.023 1.070 0.045 -0.026 -0.269 RESID 356 (W): -0.974 0.109 -0.524 0.167 1.289 0.227 RESID 357 (E): 0.154 0.290 -0.156 -0.917 0.890 0.956 RESID 358 (D): -4.169 -0.187 0.661 -0.062 0.267 -0.714 RESID 359 (K): 2.255 -0.358 1.239 1.455 0.610 0.574 RESID 360 (E): 1.883 -0.145 1.362 1.085 -0.517 0.229 RESID 361 (S): 0.124 -0.036 -2.771 0.029 -0.651 -0.272 RESID 362 (K): -0.425 -0.295 0.450 0.341 -0.515 0.004 RESID 363 (I): -2.596 0.418 1.218 0.445 2.832 0.022 RESID 364 (F): 1.732 0.121 6.581 -0.149 1.250 0.579 RESID 365 (R): -2.494 0.912 2.045 0.117 2.465 0.254 RESID 366 (I): -2.675 0.176 -1.382 0.983 0.564 0.504 RESID 367 (V): 0.736 -0.180 -0.124 -0.293 0.721 -0.697 RESID 368 (D): -4.154 0.210 ----- -0.588 0.070 -0.702 RESID 369 (P): ----- -0.556 -0.133 -0.155 -0.737 ----- RESID 370 (N): -1.478 0.024 0.806 0.585 0.110 -0.261 RESID 371 (G): 2.850 ----- -0.649 0.921 ----- -0.269 RESID 372 (L): -0.906 -0.275 -1.094 0.023 0.831 0.242 RESID 373 (A): -1.637 0.314 -0.959 0.310 -0.128 -0.633 RESID 374 (R): -1.410 0.000 0.291 -0.444 -0.101 -0.421 RESID 375 (L): 0.861 -0.056 0.952 0.327 -0.270 -0.536 RESID 376 (W): 0.059 0.262 -0.470 -0.999 -0.216 -0.309 RESID 377 (G): -0.919 ----- 0.623 1.028 ----- -0.011 RESID 378 (N): -0.640 0.097 0.893 0.344 -0.475 -0.127 RESID 379 (H): 2.806 -0.074 -0.260 1.083 0.006 0.363 RESID 380 (K): -2.417 -0.195 -0.092 -0.522 -0.392 0.035 RESID 381 (N): 2.574 0.073 0.095 -0.096 0.242 0.111 RESID 382 (R): -1.102 0.016 0.257 -0.051 0.004 0.291 RESID 383 (T): -0.619 -0.035 -0.301 -0.807 0.376 -0.089 RESID 384 (N): -4.230 -0.125 1.208 -0.263 0.279 0.206 RESID 385 (M): -4.363 -0.135 0.320 0.936 -2.259 0.164 RESID 386 (T): -8.421 0.204 0.355 -1.885 1.580 -1.045 RESID 387 (Y): -2.260 0.009 -0.198 -0.785 -1.228 0.484 RESID 388 (E): 4.002 -0.340 0.398 0.837 0.401 -0.274 RESID 389 (K): 1.501 -0.248 0.305 1.452 0.827 -0.194 RESID 390 (M): 0.948 -0.552 0.802 1.766 -0.071 0.214 RESID 391 (S): -0.993 -0.013 0.193 0.776 -0.580 0.189 RESID 392 (R): 0.755 -0.129 0.529 0.952 0.834 -0.636 RESID 393 (A): 0.280 0.050 0.955 0.912 -0.102 -0.093 RESID 394 (L): -0.689 0.859 -0.139 1.678 0.050 1.025 RESID 395 (R): -2.761 -0.596 1.093 0.142 0.198 -0.595 RESID 396 (H): 1.793 -0.087 0.041 0.554 0.706 -0.215 RESID 397 (Y): -3.323 -0.059 1.274 2.670 0.724 0.332 RESID 398 (Y): 3.844 0.797 -5.754 -2.353 -0.569 0.286 RESID 399 (K): 3.176 -0.133 0.147 1.531 0.069 0.173 RESID 400 (L): -1.760 0.037 -0.863 -0.792 1.050 -0.510 RESID 401 (N): -0.194 -0.028 -2.444 -0.213 0.685 0.165 RESID 402 (I): -4.417 0.169 1.206 -0.612 1.356 -0.011 RESID 403 (I): -0.585 -0.053 -0.005 -0.176 2.524 -0.215 RESID 404 (R): -2.464 -0.152 0.775 0.093 1.108 0.569 RESID 405 (K): 3.705 -0.615 0.151 0.539 -0.702 -0.146 RESID 406 (E): 4.309 -0.108 ----- -0.549 0.257 -0.948 RESID 407 (P): ----- 0.021 0.103 -0.853 0.906 ----- RESID 408 (G): -2.443 ----- 0.099 0.544 ----- -0.155 RESID 409 (Q): -1.204 -0.141 0.313 0.227 0.071 -0.214 RESID 410 (R): -0.069 -0.005 -0.552 0.704 1.545 -0.221 RESID 411 (L): -2.563 -0.353 -2.637 1.001 -0.367 0.213 RESID 412 (L): -2.169 0.772 -0.367 -1.055 4.150 -0.627 RESID 413 (F): -2.347 -0.605 -1.709 1.569 1.957 -0.276 RESID 414 (R): -0.325 0.197 2.653 -0.978 1.963 -0.074 RESID 415 (F): -3.533 -0.030 0.319 0.810 2.593 -0.663 RESID 416 (M): -0.591 0.361 -0.137 -3.788 -1.195 0.103 RESID 417 (K): 4.125 0.163 0.643 -0.023 2.193 0.234 RESID 418 (T): 2.027 -0.102 ----- 1.693 -1.065 -0.261 RESID 419 (P): ----- 0.712 -0.924 -0.516 0.154 ----- RESID 420 (D): -1.088 -0.097 0.704 0.268 0.064 -0.514 RESID 421 (E): 1.932 -0.048 0.680 -0.162 0.717 0.001 RESID 422 (I): -0.038 0.022 1.332 -0.645 0.552 0.327 RESID 423 (M): 1.944 0.062 0.617 -0.095 0.825 0.570 RESID 424 (S): 0.121 0.061 0.370 0.330 0.427 0.163 RESID 425 (G): 0.723 ----- -1.820 -0.340 ----- 0.320 RESID 426 (R): -3.509 0.352 -0.211 -1.630 0.651 -0.062 RESID 427 (T): 1.933 0.002 -0.680 -2.531 1.091 0.717 RESID 428 (D): -1.368 0.030 -0.162 -2.570 -0.501 0.776 RESID 429 (R): 0.733 0.047 0.048 -0.627 -0.113 0.481 RESID 430 (L): -1.372 -0.195 -0.581 -0.679 0.416 0.079 RESID 431 (E): 0.943 -0.019 -0.532 -0.126 0.491 -0.428 RESID 432 (H): -0.377 -0.006 -0.293 -0.614 -1.160 0.486 RESID 433 (L): -0.686 -0.323 0.133 0.187 0.571 -0.430 RESID 434 (E): -0.421 -0.047 -0.956 -0.346 0.760 -0.409 RESID 435 (S): 1.802 0.076 -0.055 0.504 0.330 -0.272 RESID 436 (Q): -0.139 -0.021 -0.018 0.008 -0.071 0.118 RESID 437 (V): -3.290 0.077 0.025 -0.890 0.570 -0.932 RESID 438 (L): ----- -0.076 -0.349 -0.034 0.904 ----- RESID 439 (D): 1.894 0.138 -1.038 -0.204 0.047 0.514 RESID 440 (E): 2.366 0.106 -0.296 -0.734 0.156 -0.129 RESID 441 (Q): 4.044 0.041 0.289 -0.076 -0.203 0.716 RESID 442 (T): -2.222 -0.037 -2.779 0.198 0.493 -0.407 RESID 443 (Y): 2.860 0.176 0.641 0.742 2.833 -0.401 RESID 444 (Q): 4.343 0.559 0.404 -0.399 2.253 0.540 RESID 445 (E): 2.929 1.193 0.641 -0.258 0.998 0.864 RESID 446 (D): -3.650 0.080 0.587 -0.445 -0.458 -0.158 RESID 447 (E): 3.815 -0.162 ----- 1.171 -0.109 0.192 RESID 448 (P): ----- -0.386 1.016 0.266 1.836 ----- RESID 449 (T): -2.676 -0.226 0.684 0.171 -0.189 -0.566 RESID 450 (I): -2.309 0.112 0.353 1.500 2.229 -0.391 RESID 451 (A): -3.313 -0.135 0.748 0.910 0.858 -0.043 RESID 452 (S): -0.167 0.409 ----- -2.087 1.356 -0.015 RESID 453 (P): ----- 0.122 1.030 0.173 0.615 ----- RESID 454 (V): -4.071 0.137 ----- 1.150 0.813 0.326 RESID 455 (G): 2.164 ----- ----- -0.223 ----- 0.357 RESID 456 (W): 0.305 0.068 ----- 1.521 0.806 0.012 RESID 457 (P): ----- -0.130 0.067 0.522 0.854 ----- DATA CS_STAT_INFO N RMS: 2.410 ppm Count: 114 Average Difference: 0.235 +/- 2.409 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 127 Average Difference: -0.006 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.388 ppm Count: 111 Average Difference: -0.145 +/- 1.387 ppm DATA CS_STAT_INFO CA RMS: 1.017 ppm Count: 121 Average Difference: -0.122 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 117 Average Difference: -0.407 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 114 Average Difference: -0.034 +/- 0.471 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 125.465 -1.858 RESID 335 (R): HA 4.382 4.382 4.562 -0.180 RESID 335 (R): CA 56.926 56.926 55.581 1.345 RESID 335 (R): H 9.161 9.161 8.283 0.878 RESID 336 (L): N 122.412 122.412 118.829 3.583 RESID 336 (L): CB 42.172 42.172 42.099 0.073 RESID 336 (L): H 8.775 8.775 7.254 1.521 RESID 337 (L): HA 3.669 3.669 4.327 -0.658 RESID 337 (L): CA 59.053 59.053 58.459 0.594 RESID 337 (L): CB 40.447 40.447 42.116 -1.669 RESID 338 (W): N 114.197 114.197 115.410 -1.213 RESID 338 (W): HA 3.747 3.747 4.654 -0.907 RESID 338 (W): CA 60.071 60.071 59.150 0.921 RESID 338 (W): CB 28.481 28.481 28.471 0.010 RESID 338 (W): H 7.595 7.595 7.665 -0.070 RESID 339 (D): HA 3.648 3.648 4.614 -0.966 RESID 339 (D): C 177.491 177.491 177.980 -0.489 RESID 339 (D): CA 56.197 56.197 56.985 -0.788 RESID 339 (D): CB 41.702 41.702 40.732 0.970 RESID 340 (Y): N 120.786 120.786 121.024 -0.238 RESID 340 (Y): HA 3.851 3.851 4.098 -0.247 RESID 340 (Y): C 177.016 177.016 177.489 -0.473 RESID 340 (Y): CA 61.921 61.921 61.623 0.298 RESID 340 (Y): CB 39.202 39.202 38.837 0.365 RESID 340 (Y): H 7.929 7.929 7.978 -0.049 RESID 341 (V): N 114.828 114.828 118.926 -4.098 RESID 341 (V): HA 2.982 2.982 3.489 -0.507 RESID 341 (V): C 176.795 176.795 177.022 -0.227 RESID 341 (V): CA 66.855 66.855 66.259 0.596 RESID 341 (V): CB 31.152 31.152 31.949 -0.797 RESID 341 (V): H 8.291 8.291 8.652 -0.361 RESID 342 (Y): N 119.177 119.177 119.773 -0.596 RESID 342 (Y): HA 3.617 3.617 3.847 -0.230 RESID 342 (Y): C 178.765 178.765 177.237 1.528 RESID 342 (Y): CA 62.960 62.960 61.172 1.788 RESID 342 (Y): CB 38.232 38.232 38.220 0.012 RESID 342 (Y): H 7.712 7.712 7.956 -0.244 RESID 343 (Q): N 118.873 118.873 118.492 0.381 RESID 343 (Q): HA 3.833 3.833 3.965 -0.132 RESID 343 (Q): C 179.917 179.917 178.433 1.484 RESID 343 (Q): CA 58.821 58.821 58.445 0.376 RESID 343 (Q): CB 27.649 27.649 28.633 -0.984 RESID 343 (Q): H 8.076 8.076 7.822 0.254 RESID 344 (L): N 121.381 121.381 120.843 0.538 RESID 344 (L): HA 3.611 3.611 3.590 0.021 RESID 344 (L): C 179.861 179.861 179.046 0.815 RESID 344 (L): CA 58.121 58.121 57.217 0.904 RESID 344 (L): CB 41.382 41.382 41.521 -0.139 RESID 344 (L): H 7.772 7.772 7.539 0.233 RESID 345 (L): N 116.801 116.801 116.824 -0.023 RESID 345 (L): HA 3.513 3.513 3.855 -0.342 RESID 345 (L): C 178.221 178.221 178.306 -0.085 RESID 345 (L): CA 56.568 56.568 57.032 -0.464 RESID 345 (L): CB 41.431 41.431 41.030 0.401 RESID 345 (L): H 7.546 7.546 7.808 -0.262 RESID 346 (S): N 112.511 112.511 111.574 0.937 RESID 346 (S): HA 4.542 4.542 4.475 0.067 RESID 346 (S): C 172.510 172.510 174.189 -1.679 RESID 346 (S): CA 58.891 58.891 58.787 0.104 RESID 346 (S): CB 63.993 63.993 63.689 0.304 RESID 346 (S): H 7.277 7.277 7.297 -0.020 RESID 347 (D): N 122.234 122.234 120.597 1.637 RESID 347 (D): HA 4.969 4.969 4.960 0.009 RESID 347 (D): C 175.703 175.703 176.353 -0.650 RESID 347 (D): CA 52.761 52.761 53.172 -0.410 RESID 347 (D): CB 43.427 43.427 43.715 -0.289 RESID 347 (D): H 7.353 7.353 7.747 -0.394 RESID 348 (S): N 120.139 120.139 120.450 -0.311 RESID 348 (S): HA 4.371 4.371 4.367 0.004 RESID 348 (S): C 176.259 176.259 176.076 0.183 RESID 348 (S): CA 61.131 61.131 59.975 1.155 RESID 348 (S): CB 63.177 63.177 62.971 0.206 RESID 348 (S): H 8.691 8.691 8.879 -0.188 RESID 349 (R): N 122.716 122.716 122.923 -0.207 RESID 349 (R): HA 4.114 4.114 3.911 0.203 RESID 349 (R): C 178.154 178.154 178.046 0.108 RESID 349 (R): CA 58.531 58.531 58.610 -0.079 RESID 349 (R): CB 29.794 29.794 29.509 0.285 RESID 349 (R): H 8.586 8.586 7.675 0.911 RESID 350 (Y): N 116.201 116.201 117.405 -1.204 RESID 350 (Y): HA 4.883 4.883 4.764 0.119 RESID 350 (Y): C 177.029 177.029 176.060 0.969 RESID 350 (Y): CA 58.741 58.741 56.544 2.197 RESID 350 (Y): CB 37.642 37.642 36.331 1.311 RESID 350 (Y): H 8.291 8.291 7.613 0.678 RESID 351 (E): N 120.803 120.803 119.858 0.945 RESID 351 (E): HA 4.466 4.466 4.299 0.167 RESID 351 (E): C 176.324 176.324 176.979 -0.655 RESID 351 (E): CA 59.132 59.132 58.843 0.289 RESID 351 (E): CB 29.864 29.864 28.868 0.996 RESID 351 (E): H 7.513 7.513 7.760 -0.247 RESID 352 (N): N 114.531 114.531 115.005 -0.474 RESID 352 (N): HA 4.492 4.492 4.664 -0.172 RESID 352 (N): C 174.497 174.497 175.517 -1.020 RESID 352 (N): CA 54.122 54.122 53.680 0.442 RESID 352 (N): CB 36.935 36.935 39.107 -2.172 RESID 352 (N): H 8.649 8.649 8.280 0.369 RESID 353 (F): N 115.501 115.501 115.977 -0.476 RESID 353 (F): HA 4.751 4.751 4.713 0.038 RESID 353 (F): C 176.442 176.442 175.091 1.351 RESID 353 (F): CB 41.502 41.502 42.054 -0.552 RESID 353 (F): H 8.555 8.555 8.015 0.540 RESID 354 (I): N 120.734 120.734 118.036 2.698 RESID 354 (I): HA 5.059 5.059 4.984 0.075 RESID 354 (I): C 179.332 179.332 173.076 6.256 RESID 354 (I): CA 59.831 59.831 60.400 -0.569 RESID 354 (I): CB 40.623 40.623 41.974 -1.351 RESID 354 (I): H 8.428 8.428 8.823 -0.395 RESID 355 (R): N 121.187 121.187 122.946 -1.759 RESID 355 (R): HA 4.904 4.904 4.854 0.050 RESID 355 (R): C 175.152 175.152 173.991 1.161 RESID 355 (R): CA 54.529 54.529 54.417 0.112 RESID 355 (R): CB 33.599 33.599 33.574 0.025 RESID 355 (R): H 8.671 8.671 8.967 -0.296 RESID 356 (W): N 122.024 122.024 122.001 0.023 RESID 356 (W): HA 4.884 4.884 4.764 0.120 RESID 356 (W): C 176.642 176.642 176.703 -0.061 RESID 356 (W): CA 57.960 57.960 57.741 0.219 RESID 356 (W): CB 30.634 30.634 29.819 0.815 RESID 356 (W): H 9.159 9.159 8.861 0.298 RESID 357 (E): N 125.331 125.331 123.494 1.837 RESID 357 (E): HA 4.681 4.681 4.532 0.149 RESID 357 (E): C 176.775 176.775 176.763 0.012 RESID 357 (E): CA 56.990 56.990 57.467 -0.477 RESID 357 (E): CB 31.579 31.579 31.142 0.437 RESID 357 (E): H 9.504 9.504 8.782 0.722 RESID 358 (D): N 116.213 116.213 119.937 -3.724 RESID 358 (D): HA 4.771 4.771 4.924 -0.153 RESID 358 (D): C 176.167 176.167 175.464 0.703 RESID 358 (D): CA 53.541 53.541 53.783 -0.242 RESID 358 (D): CB 41.932 41.932 42.598 -0.666 RESID 358 (D): H 7.846 7.846 8.456 -0.610 RESID 359 (K): N 127.762 127.762 125.048 2.714 RESID 359 (K): HA 3.157 3.157 3.312 -0.155 RESID 359 (K): C 178.776 178.776 177.872 0.904 RESID 359 (K): CA 60.229 60.229 58.820 1.409 RESID 359 (K): CB 32.734 32.734 32.096 0.638 RESID 359 (K): H 9.216 9.216 8.567 0.649 RESID 360 (E): N 119.601 119.601 118.487 1.114 RESID 360 (E): HA 3.925 3.925 4.055 -0.130 RESID 360 (E): C 178.684 178.684 178.236 0.448 RESID 360 (E): CA 59.570 59.570 58.831 0.738 RESID 360 (E): CB 29.177 29.177 29.375 -0.198 RESID 360 (E): H 8.340 8.340 8.367 -0.027 RESID 361 (S): N 113.301 113.301 113.971 -0.670 RESID 361 (S): HA 4.494 4.494 4.367 0.127 RESID 361 (S): C 172.357 172.357 173.912 -1.555 RESID 361 (S): CA 58.807 58.807 60.294 -1.487 RESID 361 (S): CB 63.768 63.768 63.744 0.024 RESID 361 (S): H 7.463 7.463 8.363 -0.900 RESID 362 (K): N 115.170 115.170 113.402 1.768 RESID 362 (K): HA 3.910 3.910 4.302 -0.392 RESID 362 (K): C 175.500 175.500 175.338 0.162 RESID 362 (K): CA 57.630 57.630 56.974 0.656 RESID 362 (K): CB 29.801 29.801 30.066 -0.265 RESID 362 (K): H 7.752 7.752 7.783 -0.031 RESID 363 (I): N 118.274 118.274 121.194 -2.920 RESID 363 (I): HA 5.375 5.375 5.010 0.365 RESID 363 (I): C 177.068 177.068 175.634 1.434 RESID 363 (I): CA 60.428 60.428 60.575 -0.147 RESID 363 (I): CB 40.206 40.206 37.699 2.507 RESID 363 (I): H 8.262 8.262 8.060 0.202 RESID 364 (F): N 128.285 128.285 126.559 1.726 RESID 364 (F): HA 5.566 5.566 5.276 0.290 RESID 364 (F): C 179.560 179.560 172.890 6.670 RESID 364 (F): CA 55.080 55.080 55.107 -0.027 RESID 364 (F): CB 44.097 44.097 42.602 1.495 RESID 364 (F): H 9.936 9.936 9.292 0.644 RESID 365 (R): N 120.953 120.953 122.937 -1.984 RESID 365 (R): HA 5.484 5.484 4.571 0.913 RESID 365 (R): C 176.522 176.522 174.494 2.028 RESID 365 (R): CA 53.584 53.584 53.472 0.112 RESID 365 (R): CB 36.439 36.439 33.851 2.588 RESID 365 (R): H 9.430 9.430 9.167 0.263 RESID 366 (I): N 125.455 125.455 127.650 -2.195 RESID 366 (I): HA 4.201 4.201 4.020 0.181 RESID 366 (I): C 173.923 173.923 175.186 -1.263 RESID 366 (I): CA 63.110 63.110 62.395 0.715 RESID 366 (I): CB 37.964 37.964 37.613 0.351 RESID 366 (I): H 8.639 8.639 7.945 0.694 RESID 367 (V): N 129.251 129.251 129.369 -0.118 RESID 367 (V): HA 3.674 3.674 3.844 -0.170 RESID 367 (V): C 175.948 175.948 175.621 0.327 RESID 367 (V): CA 64.171 64.171 65.355 -1.184 RESID 367 (V): CB 32.870 32.870 32.545 0.325 RESID 367 (V): H 7.839 7.839 8.647 -0.808 RESID 368 (D): N 114.991 114.991 118.868 -3.877 RESID 368 (D): HA 5.213 5.213 5.055 0.158 RESID 368 (D): CA 50.242 50.242 50.865 -0.623 RESID 368 (D): CB 42.169 42.169 41.449 0.720 RESID 368 (D): H 7.279 7.279 8.054 -0.775 RESID 369 (P): HA 3.794 3.794 4.396 -0.602 RESID 369 (P): C 178.037 178.037 178.288 -0.251 RESID 369 (P): CA 65.619 65.619 65.712 -0.093 RESID 369 (P): CB 31.057 31.057 31.893 -0.836 RESID 370 (N): N 115.439 115.439 114.791 0.648 RESID 370 (N): HA 4.596 4.596 4.647 -0.051 RESID 370 (N): C 178.570 178.570 177.895 0.675 RESID 370 (N): CA 56.501 56.501 56.631 -0.130 RESID 370 (N): CB 38.012 38.012 37.925 0.088 RESID 370 (N): H 8.121 8.121 8.663 -0.542 RESID 371 (G): N 111.317 111.317 108.700 2.617 RESID 371 (G): C 176.090 176.090 176.582 -0.492 RESID 371 (G): CA 47.932 47.932 46.919 1.013 RESID 371 (G): H 8.622 8.622 8.324 0.298 RESID 372 (L): N 122.892 122.892 123.934 -1.042 RESID 372 (L): HA 4.031 4.031 4.299 -0.268 RESID 372 (L): C 177.766 177.766 178.858 -1.092 RESID 372 (L): CA 57.830 57.830 57.849 -0.019 RESID 372 (L): CB 42.132 42.132 41.308 0.824 RESID 372 (L): H 8.881 8.881 8.643 0.238 RESID 373 (A): N 120.112 120.112 121.516 -1.404 RESID 373 (A): HA 4.458 4.458 4.104 0.354 RESID 373 (A): C 179.093 179.093 179.950 -0.857 RESID 373 (A): CA 55.451 55.451 55.144 0.307 RESID 373 (A): CB 18.324 18.324 18.291 0.033 RESID 373 (A): H 8.072 8.072 8.653 -0.581 RESID 374 (R): N 117.916 117.916 119.415 -1.499 RESID 374 (R): HA 4.093 4.093 4.141 -0.048 RESID 374 (R): C 179.473 179.473 179.019 0.454 RESID 374 (R): CA 59.372 59.372 58.843 0.529 RESID 374 (R): CB 30.114 30.114 29.893 0.221 RESID 374 (R): H 7.769 7.769 7.895 -0.126 RESID 375 (L): N 121.489 121.489 120.322 1.167 RESID 375 (L): HA 4.007 4.007 4.075 -0.068 RESID 375 (L): C 180.049 180.049 179.194 0.855 RESID 375 (L): CA 58.390 58.390 58.326 0.064 RESID 375 (L): CB 41.552 41.552 41.770 -0.218 RESID 375 (L): H 7.903 7.903 8.474 -0.571 RESID 376 (W): N 121.466 121.466 121.048 0.418 RESID 376 (W): HA 4.089 4.089 3.707 0.382 RESID 376 (W): C 177.939 177.939 178.422 -0.483 RESID 376 (W): CA 60.022 60.022 60.660 -0.638 RESID 376 (W): CB 28.817 28.817 29.110 -0.293 RESID 376 (W): H 8.633 8.633 8.542 0.091 RESID 377 (G): N 105.142 105.142 106.587 -1.445 RESID 377 (G): C 176.128 176.128 175.662 0.466 RESID 377 (G): CA 48.035 48.035 47.016 1.020 RESID 377 (G): H 8.828 8.828 8.727 0.101 RESID 378 (N): N 120.327 120.327 121.460 -1.133 RESID 378 (N): HA 4.402 4.402 4.349 0.053 RESID 378 (N): C 178.625 178.625 177.797 0.828 RESID 378 (N): CA 56.231 56.231 55.808 0.423 RESID 378 (N): CB 38.132 38.132 38.348 -0.216 RESID 378 (N): H 8.212 8.212 8.232 -0.020 RESID 379 (H): N 121.871 121.871 120.630 1.241 RESID 379 (H): HA 4.205 4.205 4.274 -0.069 RESID 379 (H): C 176.086 176.086 176.253 -0.167 RESID 379 (H): CA 59.390 59.390 58.712 0.678 RESID 379 (H): CB 29.564 29.564 29.555 0.009 RESID 379 (H): H 8.094 8.094 7.606 0.488 RESID 380 (K): N 115.181 115.181 116.098 -0.917 RESID 380 (K): HA 3.911 3.911 3.961 -0.050 RESID 380 (K): C 175.348 175.348 175.609 -0.261 RESID 380 (K): CA 53.632 53.632 55.218 -1.585 RESID 380 (K): CB 30.742 30.742 31.542 -0.800 RESID 380 (K): H 7.482 7.482 7.270 0.212 RESID 381 (N): N 116.362 116.362 115.597 0.765 RESID 381 (N): HA 4.259 4.259 4.206 0.053 RESID 381 (N): C 174.400 174.400 174.273 0.127 RESID 381 (N): CA 54.312 54.312 54.089 0.223 RESID 381 (N): CB 37.272 37.272 37.552 -0.280 RESID 381 (N): H 7.753 7.753 7.446 0.307 RESID 382 (R): N 117.723 117.723 117.362 0.361 RESID 382 (R): HA 4.658 4.658 4.672 -0.014 RESID 382 (R): C 176.209 176.209 174.785 1.424 RESID 382 (R): CA 53.668 53.668 53.761 -0.093 RESID 382 (R): CB 32.212 32.212 32.917 -0.705 RESID 382 (R): H 8.476 8.476 8.217 0.259 RESID 383 (T): N 114.109 114.109 114.056 0.053 RESID 383 (T): HA 4.221 4.221 4.532 -0.311 RESID 383 (T): C 174.644 174.644 173.582 1.062 RESID 383 (T): CA 62.187 62.187 60.103 2.084 RESID 383 (T): CB 69.710 69.710 70.659 -0.949 RESID 383 (T): H 8.333 8.333 8.065 0.268 RESID 384 (N): N 118.768 118.768 117.408 1.360 RESID 384 (N): HA 4.609 4.609 4.370 0.239 RESID 384 (N): C 174.975 174.975 174.011 0.964 RESID 384 (N): CA 53.193 53.193 54.122 -0.929 RESID 384 (N): CB 37.632 37.632 37.414 0.218 RESID 384 (N): H 8.521 8.521 8.688 -0.167 RESID 385 (M): N 119.621 119.621 118.255 1.366 RESID 385 (M): HA 4.566 4.566 4.509 0.057 RESID 385 (M): C 175.078 175.078 175.893 -0.815 RESID 385 (M): CA 55.298 55.298 55.559 -0.260 RESID 385 (M): CB 31.244 31.244 32.835 -1.591 RESID 385 (M): H 8.162 8.162 7.829 0.333 RESID 386 (T): N 113.114 113.114 123.025 -9.911 RESID 386 (T): HA 4.824 4.824 4.819 0.005 RESID 386 (T): C 175.549 175.549 175.126 0.423 RESID 386 (T): CA 59.060 59.060 60.807 -1.747 RESID 386 (T): CB 72.290 72.290 70.818 1.472 RESID 386 (T): H 7.031 7.031 8.093 -1.062 RESID 387 (Y): N 123.401 123.401 125.508 -2.107 RESID 387 (Y): HA 4.134 4.134 4.132 0.002 RESID 387 (Y): C 177.304 177.304 177.571 -0.267 RESID 387 (Y): CA 62.300 62.300 63.325 -1.025 RESID 387 (Y): CB 37.359 37.359 38.600 -1.241 RESID 387 (Y): H 9.691 9.691 9.209 0.482 RESID 388 (E): N 120.999 120.999 117.786 3.213 RESID 388 (E): HA 3.823 3.823 4.161 -0.338 RESID 388 (E): C 179.213 179.213 179.054 0.159 RESID 388 (E): CA 60.477 60.477 60.314 0.163 RESID 388 (E): CB 28.895 28.895 28.793 0.102 RESID 388 (E): H 8.838 8.838 8.785 0.053 RESID 389 (K): N 118.962 118.962 117.177 1.785 RESID 389 (K): HA 3.939 3.939 4.059 -0.120 RESID 389 (K): C 178.797 178.797 177.983 0.814 RESID 389 (K): CA 60.065 60.065 59.225 0.840 RESID 389 (K): CB 33.378 33.378 32.272 1.106 RESID 389 (K): H 7.506 7.506 8.076 -0.570 RESID 390 (M): N 120.087 120.087 118.361 1.726 RESID 390 (M): HA 3.869 3.869 4.346 -0.477 RESID 390 (M): C 178.146 178.146 177.478 0.668 RESID 390 (M): CA 59.776 59.776 57.959 1.817 RESID 390 (M): CB 33.462 33.462 33.632 -0.170 RESID 390 (M): H 8.051 8.051 7.803 0.248 RESID 391 (S): N 114.537 114.537 115.677 -1.140 RESID 391 (S): HA 3.786 3.786 3.911 -0.125 RESID 391 (S): C 176.380 176.380 176.450 -0.070 RESID 391 (S): CA 61.600 61.600 61.188 0.412 RESID 391 (S): CB 62.251 62.251 62.145 0.106 RESID 391 (S): H 8.853 8.853 8.647 0.206 RESID 392 (R): N 122.214 122.214 120.969 1.245 RESID 392 (R): HA 3.928 3.928 3.991 -0.063 RESID 392 (R): C 178.732 178.732 178.166 0.566 RESID 392 (R): CA 59.490 59.490 58.264 1.226 RESID 392 (R): CB 30.207 30.207 29.324 0.883 RESID 392 (R): H 7.471 7.471 7.579 -0.108 RESID 393 (A): N 121.091 121.091 121.146 -0.055 RESID 393 (A): HA 4.162 4.162 4.194 -0.032 RESID 393 (A): C 179.699 179.699 179.029 0.670 RESID 393 (A): CA 54.722 54.722 54.435 0.287 RESID 393 (A): CB 18.154 18.154 18.323 -0.169 RESID 393 (A): H 7.376 7.376 7.446 -0.070 RESID 394 (L): N 117.568 117.568 118.465 -0.897 RESID 394 (L): HA 3.777 3.777 3.048 0.729 RESID 394 (L): C 178.085 178.085 178.482 -0.397 RESID 394 (L): CA 58.075 58.075 56.574 1.501 RESID 394 (L): CB 41.052 41.052 41.112 -0.060 RESID 394 (L): H 7.853 7.853 6.987 0.866 RESID 395 (R): N 116.111 116.111 118.674 -2.563 RESID 395 (R): HA 3.529 3.529 4.095 -0.566 RESID 395 (R): C 179.519 179.519 178.702 0.817 RESID 395 (R): CA 59.133 59.133 58.863 0.270 RESID 395 (R): CB 30.004 30.004 29.401 0.603 RESID 395 (R): H 7.521 7.521 7.975 -0.454 RESID 396 (H): N 118.081 118.081 117.753 0.328 RESID 396 (H): HA 4.436 4.436 4.444 -0.008 RESID 396 (H): C 177.826 177.826 177.860 -0.034 RESID 396 (H): CA 59.063 59.063 60.167 -1.104 RESID 396 (H): CB 30.154 30.154 29.954 0.200 RESID 396 (H): H 7.241 7.241 7.681 -0.440 RESID 397 (Y): N 116.301 116.301 119.254 -2.953 RESID 397 (Y): HA 4.128 4.128 4.235 -0.107 RESID 397 (Y): C 179.075 179.075 178.132 0.943 RESID 397 (Y): CA 61.525 61.525 59.722 1.803 RESID 397 (Y): CB 37.522 37.522 36.671 0.851 RESID 397 (Y): H 7.532 7.532 7.539 -0.007 RESID 398 (Y): N 121.389 121.389 117.425 3.964 RESID 398 (Y): HA 5.474 5.474 4.770 0.704 RESID 398 (Y): C 172.285 172.285 178.075 -5.790 RESID 398 (Y): CA 57.651 57.651 59.796 -2.145 RESID 398 (Y): CB 37.055 37.055 37.738 -0.683 RESID 398 (Y): H 8.061 8.061 7.595 0.466 RESID 399 (K): N 121.098 121.098 118.080 3.018 RESID 399 (K): HA 4.125 4.125 4.252 -0.127 RESID 399 (K): C 178.122 178.122 177.946 0.176 RESID 399 (K): CA 58.801 58.801 57.129 1.672 RESID 399 (K): CB 32.242 32.242 32.248 -0.006 RESID 399 (K): H 7.799 7.799 7.747 0.052 RESID 400 (L): N 116.117 116.117 118.327 -2.210 RESID 400 (L): HA 4.312 4.312 4.252 0.060 RESID 400 (L): C 175.903 175.903 175.876 0.027 RESID 400 (L): CA 54.642 54.642 54.893 -0.251 RESID 400 (L): CB 42.796 42.796 41.342 1.454 RESID 400 (L): H 7.257 7.257 8.038 -0.781 RESID 401 (N): N 115.181 115.181 111.775 3.406 RESID 401 (N): HA 4.368 4.368 4.384 -0.016 RESID 401 (N): C 173.597 173.597 175.291 -1.694 RESID 401 (N): CA 54.622 54.622 53.958 0.664 RESID 401 (N): CB 37.252 37.252 36.411 0.841 RESID 401 (N): H 8.061 8.061 7.504 0.557 RESID 402 (I): N 114.031 114.031 116.350 -2.319 RESID 402 (I): HA 4.128 4.128 3.872 0.256 RESID 402 (I): C 176.467 176.467 175.702 0.765 RESID 402 (I): CA 63.720 63.720 63.996 -0.276 RESID 402 (I): CB 40.491 40.491 38.922 1.569 RESID 402 (I): H 8.104 8.104 8.047 0.057 RESID 403 (I): N 116.973 116.973 116.659 0.314 RESID 403 (I): HA 5.014 5.014 5.322 -0.308 RESID 403 (I): C 174.039 174.039 174.098 -0.059 RESID 403 (I): CA 59.357 59.357 59.297 0.059 RESID 403 (I): CB 43.362 43.362 42.002 1.360 RESID 403 (I): H 7.099 7.099 7.484 -0.385 RESID 404 (R): N 123.639 123.639 124.483 -0.844 RESID 404 (R): HA 4.771 4.771 4.974 -0.203 RESID 404 (R): C 174.917 174.917 173.965 0.952 RESID 404 (R): CA 54.261 54.261 54.380 -0.119 RESID 404 (R): CB 34.689 34.689 33.724 0.965 RESID 404 (R): H 8.983 8.983 8.445 0.538 RESID 405 (K): N 125.665 125.665 121.449 4.216 RESID 405 (K): HA 4.071 4.071 4.785 -0.714 RESID 405 (K): C 176.525 176.525 176.158 0.367 RESID 405 (K): CA 56.470 56.470 55.372 1.098 RESID 405 (K): CB 32.649 32.649 33.603 -0.954 RESID 405 (K): H 8.263 8.263 8.436 -0.173 RESID 406 (E): N 128.072 128.072 124.316 3.756 RESID 406 (E): HA 4.432 4.432 4.397 0.035 RESID 406 (E): CA 53.747 53.747 54.091 -0.344 RESID 406 (E): CB 29.914 29.914 29.268 0.646 RESID 406 (E): H 8.024 8.024 8.185 -0.161 RESID 407 (P): HA 4.282 4.282 4.249 0.033 RESID 407 (P): C 177.719 177.719 177.508 0.211 RESID 407 (P): CA 63.407 63.407 63.802 -0.395 RESID 407 (P): CB 32.184 32.184 31.317 0.867 RESID 408 (G): N 109.716 109.716 112.867 -3.151 RESID 408 (G): C 174.053 174.053 173.925 0.128 RESID 408 (G): CA 45.519 45.519 45.118 0.401 RESID 408 (G): H 8.531 8.531 8.609 -0.078 RESID 409 (Q): N 116.964 116.964 117.790 -0.826 RESID 409 (Q): HA 4.488 4.488 4.658 -0.170 RESID 409 (Q): C 175.390 175.390 176.097 -0.707 RESID 409 (Q): CA 54.359 54.359 53.945 0.414 RESID 409 (Q): CB 31.202 31.202 31.022 0.180 RESID 409 (Q): H 7.559 7.559 7.591 -0.032 RESID 410 (R): N 120.457 120.457 121.866 -1.409 RESID 410 (R): HA 4.262 4.262 4.242 0.020 RESID 410 (R): C 176.270 176.270 177.424 -1.154 RESID 410 (R): CA 56.821 56.821 57.638 -0.817 RESID 410 (R): CB 31.502 31.502 29.706 1.796 RESID 410 (R): H 8.251 8.251 8.610 -0.359 RESID 411 (L): N 119.348 119.348 120.561 -1.213 RESID 411 (L): HA 4.023 4.023 4.437 -0.414 RESID 411 (L): C 173.279 173.279 175.248 -1.969 RESID 411 (L): CA 55.030 55.030 53.676 1.354 RESID 411 (L): CB 40.335 40.335 41.024 -0.689 RESID 411 (L): H 8.435 8.435 8.216 0.219 RESID 412 (L): N 119.070 119.070 121.638 -2.568 RESID 412 (L): HA 5.013 5.013 4.307 0.706 RESID 412 (L): C 175.361 175.361 175.996 -0.635 RESID 412 (L): CA 53.212 53.212 54.257 -1.045 RESID 412 (L): CB 45.471 45.471 41.264 4.207 RESID 412 (L): H 6.751 6.751 7.419 -0.668 RESID 413 (F): N 122.184 122.184 124.489 -2.305 RESID 413 (F): HA 4.865 4.865 5.464 -0.599 RESID 413 (F): C 172.849 172.849 174.558 -1.709 RESID 413 (F): CA 55.921 55.921 54.372 1.549 RESID 413 (F): CB 44.569 44.569 42.692 1.877 RESID 413 (F): H 8.661 8.661 8.926 -0.265 RESID 414 (R): N 119.461 119.461 119.849 -0.388 RESID 414 (R): HA 5.581 5.581 5.382 0.199 RESID 414 (R): C 177.641 177.641 174.855 2.786 RESID 414 (R): CA 54.239 54.239 54.969 -0.730 RESID 414 (R): CB 36.198 36.198 34.316 1.881 RESID 414 (R): H 9.098 9.098 9.166 -0.068 RESID 415 (F): N 124.274 124.274 127.516 -3.242 RESID 415 (F): HA 5.027 5.027 5.033 -0.006 RESID 415 (F): C 176.117 176.117 176.063 0.054 RESID 415 (F): CA 59.657 59.657 59.372 0.285 RESID 415 (F): CB 40.819 40.819 38.254 2.565 RESID 415 (F): H 8.928 8.928 9.388 -0.460 RESID 416 (M): N 121.081 121.081 123.270 -2.189 RESID 416 (M): HA 4.656 4.656 4.328 0.328 RESID 416 (M): C 176.444 176.444 176.641 -0.197 RESID 416 (M): CA 54.681 54.681 57.943 -3.262 RESID 416 (M): CB 31.698 31.698 33.139 -1.442 RESID 416 (M): H 8.676 8.676 8.642 0.034 RESID 417 (K): N 117.772 117.772 115.375 2.397 RESID 417 (K): HA 4.899 4.899 4.767 0.132 RESID 417 (K): C 175.621 175.621 175.302 0.319 RESID 417 (K): CA 54.522 54.522 54.527 -0.005 RESID 417 (K): CB 37.905 37.905 35.737 2.168 RESID 417 (K): H 7.624 7.624 7.456 0.168 RESID 418 (T): N 112.426 112.426 112.098 0.328 RESID 418 (T): HA 4.372 4.372 4.447 -0.075 RESID 418 (T): CA 59.786 59.786 58.802 0.984 RESID 418 (T): CB 68.040 68.040 68.336 -0.296 RESID 418 (T): H 8.787 8.787 9.222 -0.435 RESID 419 (P): HA 3.654 3.654 3.084 0.570 RESID 419 (P): C 177.412 177.412 178.423 -1.011 RESID 419 (P): CA 65.712 65.712 66.595 -0.883 RESID 419 (P): CB 31.762 31.762 31.661 0.101 RESID 420 (D): N 114.221 114.221 113.973 0.248 RESID 420 (D): HA 4.224 4.224 4.279 -0.055 RESID 420 (D): C 178.341 178.341 176.803 1.538 RESID 420 (D): CA 56.657 56.657 56.429 0.228 RESID 420 (D): CB 40.642 40.642 40.681 -0.039 RESID 420 (D): H 7.958 7.958 8.360 -0.402 RESID 421 (E): N 119.443 119.443 117.034 2.409 RESID 421 (E): HA 4.006 4.006 4.044 -0.038 RESID 421 (E): C 179.238 179.238 178.697 0.541 RESID 421 (E): CA 58.458 58.458 58.407 0.050 RESID 421 (E): CB 30.774 30.774 29.922 0.852 RESID 421 (E): H 7.628 7.628 7.511 0.117 RESID 422 (I): N 120.617 120.617 120.566 0.051 RESID 422 (I): HA 3.589 3.589 3.523 0.066 RESID 422 (I): C 178.124 178.124 177.267 0.857 RESID 422 (I): CA 63.878 63.878 64.887 -1.009 RESID 422 (I): CB 38.142 38.142 37.535 0.607 RESID 422 (I): H 7.896 7.896 7.618 0.278 RESID 423 (M): N 117.857 117.857 115.305 2.552 RESID 423 (M): HA 4.365 4.365 4.230 0.135 RESID 423 (M): C 177.009 177.009 176.893 0.116 RESID 423 (M): CA 56.527 56.527 57.418 -0.891 RESID 423 (M): CB 32.617 32.617 32.175 0.442 RESID 423 (M): H 8.161 8.161 8.199 -0.038 RESID 424 (S): N 114.591 114.591 113.389 1.202 RESID 424 (S): HA 4.406 4.406 4.341 0.065 RESID 424 (S): C 175.262 175.262 174.821 0.441 RESID 424 (S): CA 59.482 59.482 58.243 1.239 RESID 424 (S): CB 63.466 63.466 62.795 0.671 RESID 424 (S): H 7.744 7.744 7.507 0.237 RESID 425 (G): N 109.590 109.590 108.639 0.951 RESID 425 (G): C 174.197 174.197 175.984 -1.787 RESID 425 (G): CA 45.122 45.122 45.284 -0.162 RESID 425 (G): H 7.970 7.970 7.603 0.367 RESID 426 (R): N 119.792 119.792 122.401 -2.609 RESID 426 (R): HA 4.567 4.567 4.318 0.249 RESID 426 (R): C 177.866 177.866 177.925 -0.059 RESID 426 (R): CA 55.757 55.757 57.497 -1.740 RESID 426 (R): CB 30.059 30.059 29.727 0.332 RESID 426 (R): H 8.144 8.144 7.951 0.193 RESID 427 (T): N 114.770 114.770 111.994 2.776 RESID 427 (T): HA 4.221 4.221 4.312 -0.091 RESID 427 (T): C 175.449 175.449 175.413 0.036 RESID 427 (T): CA 63.411 63.411 65.361 -1.950 RESID 427 (T): CB 69.080 69.080 68.290 0.790 RESID 427 (T): H 8.427 8.427 7.714 0.713 RESID 428 (D): N 122.017 122.017 123.077 -1.060 RESID 428 (D): HA 4.404 4.404 4.361 0.043 RESID 428 (D): C 178.042 178.042 178.361 -0.319 RESID 428 (D): CA 56.438 56.438 59.078 -2.640 RESID 428 (D): CB 40.012 40.012 40.688 -0.676 RESID 428 (D): H 8.659 8.659 7.762 0.897 RESID 429 (R): N 120.083 120.083 118.925 1.158 RESID 429 (R): HA 4.190 4.190 4.106 0.084 RESID 429 (R): C 178.236 178.236 178.213 0.023 RESID 429 (R): CA 58.307 58.307 58.892 -0.585 RESID 429 (R): CB 30.073 30.073 30.113 -0.040 RESID 429 (R): H 8.011 8.011 8.182 -0.172 RESID 430 (L): N 119.784 119.784 120.246 -0.462 RESID 430 (L): HA 4.048 4.048 4.061 -0.014 RESID 430 (L): C 178.209 178.209 178.864 -0.655 RESID 430 (L): CA 57.535 57.535 57.878 -0.343 RESID 430 (L): CB 42.218 42.218 41.883 0.335 RESID 430 (L): H 7.667 7.667 7.621 0.046 RESID 431 (E): N 119.434 119.434 117.815 1.619 RESID 431 (E): HA 3.962 3.962 3.972 -0.010 RESID 431 (E): C 178.773 178.773 178.514 0.259 RESID 431 (E): CA 59.470 59.470 59.648 -0.178 RESID 431 (E): CB 29.667 29.667 29.521 0.145 RESID 431 (E): H 8.339 8.339 8.925 -0.586 RESID 432 (H): N 118.026 118.026 118.085 -0.059 RESID 432 (H): HA 4.463 4.463 4.431 0.032 RESID 432 (H): C 177.322 177.322 177.241 0.081 RESID 432 (H): CA 58.432 58.432 58.283 0.149 RESID 432 (H): CB 29.237 29.237 30.697 -1.460 RESID 432 (H): H 7.995 7.995 7.556 0.439 RESID 433 (L): N 120.785 120.785 121.629 -0.844 RESID 433 (L): HA 3.971 3.971 4.202 -0.231 RESID 433 (L): C 179.014 179.014 178.639 0.375 RESID 433 (L): CA 57.570 57.570 57.312 0.258 RESID 433 (L): CB 41.606 41.606 41.604 0.002 RESID 433 (L): H 8.077 8.077 8.415 -0.338 RESID 434 (E): N 119.107 119.107 118.254 0.853 RESID 434 (E): HA 4.025 4.025 4.078 -0.053 RESID 434 (E): C 178.187 178.187 178.928 -0.741 RESID 434 (E): CA 60.221 60.221 59.663 0.558 RESID 434 (E): CB 30.104 30.104 29.459 0.645 RESID 434 (E): H 8.443 8.443 8.821 -0.378 RESID 435 (S): N 114.129 114.129 114.090 0.039 RESID 435 (S): HA 4.204 4.204 4.287 -0.083 RESID 435 (S): C 175.924 175.924 175.677 0.247 RESID 435 (S): CA 61.303 61.303 61.292 0.011 RESID 435 (S): CB 63.070 63.070 63.113 -0.043 RESID 435 (S): H 8.041 8.041 7.952 0.089 RESID 436 (Q): N 120.201 120.201 119.620 0.581 RESID 436 (Q): HA 4.124 4.124 4.283 -0.159 RESID 436 (Q): C 178.242 178.242 178.990 -0.748 RESID 436 (Q): CA 58.242 58.242 57.898 0.344 RESID 436 (Q): CB 29.001 29.001 29.343 -0.342 RESID 436 (Q): H 7.823 7.823 7.719 0.104 RESID 437 (V): N 117.503 117.503 120.533 -3.030 RESID 437 (V): HA 3.955 3.955 4.075 -0.120 RESID 437 (V): C 177.462 177.462 176.616 0.846 RESID 437 (V): CA 64.414 64.414 65.410 -0.996 RESID 437 (V): CB 32.192 32.192 31.954 0.238 RESID 437 (V): H 7.711 7.711 8.663 -0.952 RESID 438 (L): HA 4.072 4.072 4.186 -0.114 RESID 438 (L): C 177.614 177.614 177.013 0.601 RESID 438 (L): CA 56.521 56.521 55.926 0.595 RESID 438 (L): CB 42.149 42.149 41.478 0.671 RESID 439 (D): N 118.500 118.500 116.190 2.310 RESID 439 (D): HA 4.685 4.685 4.772 -0.087 RESID 439 (D): C 176.372 176.372 176.971 -0.599 RESID 439 (D): CA 54.653 54.653 53.749 0.904 RESID 439 (D): CB 41.425 41.425 42.272 -0.847 RESID 439 (D): H 7.872 7.872 7.968 -0.096 RESID 440 (E): N 120.701 120.701 118.981 1.720 RESID 440 (E): HA 4.188 4.188 4.112 0.076 RESID 440 (E): C 176.739 176.739 177.471 -0.732 RESID 440 (E): CA 57.310 57.310 58.651 -1.341 RESID 440 (E): CB 30.091 30.091 30.067 0.024 RESID 440 (E): H 7.929 7.929 8.191 -0.262 RESID 441 (Q): N 120.829 120.829 117.299 3.530 RESID 441 (Q): HA 4.341 4.341 4.476 -0.135 RESID 441 (Q): C 176.214 176.214 175.986 0.228 RESID 441 (Q): CA 56.103 56.103 54.788 1.315 RESID 441 (Q): CB 29.607 29.607 29.791 -0.184 RESID 441 (Q): H 8.434 8.434 7.960 0.474 RESID 442 (T): N 114.861 114.861 113.580 1.281 RESID 442 (T): HA 4.258 4.258 4.265 -0.007 RESID 442 (T): C 174.095 174.095 176.090 -1.995 RESID 442 (T): CA 62.140 62.140 61.680 0.460 RESID 442 (T): CB 69.870 69.870 69.418 0.452 RESID 442 (T): H 8.038 8.038 8.328 -0.290 RESID 443 (Y): N 122.709 122.709 119.543 3.166 RESID 443 (Y): HA 4.552 4.552 4.381 0.171 RESID 443 (Y): C 175.303 175.303 174.542 0.761 RESID 443 (Y): CA 57.921 57.921 56.846 1.075 RESID 443 (Y): CB 38.982 38.982 35.601 3.381 RESID 443 (Y): H 8.171 8.171 8.274 -0.103 RESID 444 (Q): N 122.768 122.768 115.655 7.113 RESID 444 (Q): HA 4.284 4.284 3.765 0.519 RESID 444 (Q): C 175.372 175.372 174.646 0.726 RESID 444 (Q): CA 55.543 55.543 56.618 -1.075 RESID 444 (Q): CB 29.894 29.894 27.125 2.769 RESID 444 (Q): H 8.202 8.202 8.311 -0.109 RESID 445 (E): N 122.370 122.370 118.833 3.537 RESID 445 (E): HA 4.225 4.225 3.704 0.521 RESID 445 (E): C 176.058 176.058 177.133 -1.075 RESID 445 (E): CA 56.612 56.612 56.338 0.274 RESID 445 (E): CB 30.517 30.517 29.232 1.285 RESID 445 (E): H 8.371 8.371 7.548 0.823 RESID 446 (D): N 121.090 121.090 127.022 -5.932 RESID 446 (D): HA 4.595 4.595 4.373 0.222 RESID 446 (D): C 175.872 175.872 175.897 -0.025 RESID 446 (D): CA 54.382 54.382 56.221 -1.839 RESID 446 (D): CB 41.402 41.402 41.297 0.105 RESID 446 (D): H 8.336 8.336 8.737 -0.401 RESID 447 (E): N 121.977 121.977 118.857 3.120 RESID 447 (E): HA 4.575 4.575 4.664 -0.089 RESID 447 (E): CA 54.442 54.442 53.112 1.329 RESID 447 (E): CB 30.254 30.254 30.739 -0.485 RESID 447 (E): H 8.194 8.194 7.843 0.351 RESID 448 (P): HA 4.461 4.461 4.670 -0.209 RESID 448 (P): C 177.160 177.160 176.290 0.870 RESID 448 (P): CA 63.371 63.371 63.281 0.090 RESID 448 (P): CB 32.302 32.302 31.850 0.452 RESID 449 (T): N 114.788 114.788 118.910 -4.122 RESID 449 (T): HA 4.292 4.292 4.705 -0.413 RESID 449 (T): C 174.664 174.664 173.072 1.592 RESID 449 (T): CA 62.117 62.117 59.950 2.167 RESID 449 (T): CB 69.861 69.861 70.249 -0.388 RESID 449 (T): H 8.235 8.235 9.112 -0.877 RESID 450 (I): N 123.074 123.074 122.226 0.848 RESID 450 (I): HA 4.169 4.169 4.525 -0.356 RESID 450 (I): C 175.683 175.683 175.937 -0.254 RESID 450 (I): CA 60.987 60.987 60.680 0.307 RESID 450 (I): CB 38.983 38.983 37.921 1.062 RESID 450 (I): H 8.043 8.043 8.529 -0.486 RESID 451 (A): N 128.011 128.011 131.790 -3.779 RESID 451 (A): HA 4.332 4.332 4.293 0.039 RESID 451 (A): C 177.333 177.333 176.803 0.530 RESID 451 (A): CA 52.364 52.364 53.240 -0.876 RESID 451 (A): CB 19.534 19.534 19.604 -0.070 RESID 451 (A): H 8.277 8.277 8.771 -0.494 RESID 452 (S): N 116.575 116.575 110.590 5.985 RESID 452 (S): HA 4.672 4.672 4.580 0.092 RESID 452 (S): CA 56.230 56.230 55.692 0.538 RESID 452 (S): CB 63.460 63.460 63.270 0.190 RESID 452 (S): H 8.161 8.161 7.460 0.701 RESID 453 (P): HA 4.395 4.395 4.358 0.037 RESID 453 (P): C 176.993 176.993 175.846 1.147 RESID 453 (P): CA 63.303 63.303 63.532 -0.229 RESID 453 (P): CB 32.149 32.149 30.914 1.235 RESID 454 (V): N 119.733 119.733 124.696 -4.963 RESID 454 (V): HA 4.010 4.010 4.036 -0.026 RESID 454 (V): CA 62.674 62.674 61.798 0.876 RESID 454 (V): CB 32.669 32.669 34.215 -1.546 RESID 454 (V): H 8.058 8.058 7.789 0.269 RESID 455 (G): N 111.901 111.901 115.227 -3.326 RESID 455 (G): CA 45.152 45.152 44.585 0.567 RESID 455 (G): H 8.255 8.255 8.183 0.072 RESID 456 (W): N 122.405 122.405 125.352 -2.947 RESID 456 (W): HA 4.929 4.929 4.692 0.237 RESID 456 (W): CA 55.029 55.029 54.588 0.441 RESID 456 (W): CB 29.383 29.383 29.608 -0.225 RESID 456 (W): H 7.906 7.906 7.540 0.366 RESID 457 (P): HA 4.429 4.429 4.553 -0.124 RESID 457 (P): C 175.951 175.951 176.202 -0.251 RESID 457 (P): CA 63.558 63.558 62.842 0.716 RESID 457 (P): CB 31.932 31.932 30.757 1.175 N HA C CA CB H RESID 336 (L): 3.583 ----- ----- ----- 0.073 1.521 RESID 337 (L): ----- -0.658 ----- 0.594 -1.669 ----- RESID 338 (W): -1.213 -0.907 ----- 0.921 0.010 -0.070 RESID 339 (D): ----- -0.966 -0.489 -0.788 0.970 ----- RESID 340 (Y): -0.238 -0.247 -0.473 0.298 0.365 -0.049 RESID 341 (V): -4.098 -0.507 -0.227 0.596 -0.797 -0.361 RESID 342 (Y): -0.596 -0.230 1.528 1.788 0.012 -0.244 RESID 343 (Q): 0.381 -0.132 1.484 0.376 -0.984 0.254 RESID 344 (L): 0.538 0.021 0.815 0.904 -0.139 0.233 RESID 345 (L): -0.023 -0.342 -0.085 -0.464 0.401 -0.262 RESID 346 (S): 0.937 0.067 -1.679 0.104 0.304 -0.020 RESID 347 (D): 1.637 0.009 -0.650 -0.410 -0.289 -0.394 RESID 348 (S): -0.311 0.004 0.183 1.155 0.206 -0.188 RESID 349 (R): -0.207 0.203 0.108 -0.079 0.285 0.911 RESID 350 (Y): -1.204 0.119 0.969 2.197 1.311 0.678 RESID 351 (E): 0.945 0.167 -0.655 0.289 0.996 -0.247 RESID 352 (N): -0.474 -0.172 -1.020 0.442 -2.172 0.369 RESID 353 (F): -0.476 0.038 1.351 ----- -0.552 0.540 RESID 354 (I): 2.698 0.075 6.256 -0.569 -1.351 -0.395 RESID 355 (R): -1.759 0.050 1.161 0.112 0.025 -0.296 RESID 356 (W): 0.023 0.120 -0.061 0.219 0.815 0.298 RESID 357 (E): 1.837 0.149 0.012 -0.477 0.437 0.722 RESID 358 (D): -3.724 -0.153 0.703 -0.242 -0.666 -0.610 RESID 359 (K): 2.714 -0.155 0.904 1.409 0.638 0.649 RESID 360 (E): 1.114 -0.130 0.448 0.738 -0.198 -0.027 RESID 361 (S): -0.670 0.127 -1.555 -1.487 0.024 -0.900 RESID 362 (K): 1.768 -0.392 0.162 0.656 -0.265 -0.031 RESID 363 (I): -2.920 0.365 1.434 -0.147 2.507 0.202 RESID 364 (F): 1.726 0.290 6.670 -0.027 1.495 0.644 RESID 365 (R): -1.984 0.913 2.028 0.112 2.588 0.263 RESID 366 (I): -2.195 0.181 -1.263 0.715 0.351 0.694 RESID 367 (V): -0.118 -0.170 0.327 -1.184 0.325 -0.808 RESID 368 (D): -3.877 0.158 ----- -0.623 0.720 -0.775 RESID 369 (P): ----- -0.602 -0.251 -0.093 -0.836 ----- RESID 370 (N): 0.648 -0.051 0.675 -0.130 0.088 -0.542 RESID 371 (G): 2.617 ----- -0.492 1.013 ----- 0.298 RESID 372 (L): -1.042 -0.268 -1.092 -0.019 0.824 0.238 RESID 373 (A): -1.404 0.354 -0.857 0.307 0.033 -0.581 RESID 374 (R): -1.499 -0.048 0.454 0.529 0.221 -0.126 RESID 375 (L): 1.167 -0.068 0.855 0.064 -0.218 -0.571 RESID 376 (W): 0.418 0.382 -0.483 -0.638 -0.293 0.091 RESID 377 (G): -1.445 ----- 0.466 1.020 ----- 0.101 RESID 378 (N): -1.133 0.053 0.828 0.423 -0.216 -0.020 RESID 379 (H): 1.241 -0.069 -0.167 0.678 0.009 0.488 RESID 380 (K): -0.917 -0.050 -0.261 -1.585 -0.800 0.212 RESID 381 (N): 0.765 0.053 0.127 0.223 -0.280 0.307 RESID 382 (R): 0.361 -0.014 1.424 -0.093 -0.705 0.259 RESID 383 (T): 0.053 -0.311 1.062 2.084 -0.949 0.268 RESID 384 (N): 1.360 0.239 0.964 -0.929 0.218 -0.167 RESID 385 (M): 1.366 0.057 -0.815 -0.260 -1.591 0.333 RESID 386 (T): -9.911 0.005 0.423 -1.747 1.472 -1.062 RESID 387 (Y): -2.107 0.002 -0.267 -1.025 -1.241 0.482 RESID 388 (E): 3.213 -0.338 0.159 0.163 0.102 0.053 RESID 389 (K): 1.785 -0.120 0.814 0.840 1.106 -0.570 RESID 390 (M): 1.726 -0.477 0.668 1.817 -0.170 0.248 RESID 391 (S): -1.140 -0.125 -0.070 0.412 0.106 0.206 RESID 392 (R): 1.245 -0.063 0.566 1.226 0.883 -0.108 RESID 393 (A): -0.055 -0.032 0.670 0.287 -0.169 -0.070 RESID 394 (L): -0.897 0.729 -0.397 1.501 -0.060 0.866 RESID 395 (R): -2.563 -0.566 0.817 0.270 0.603 -0.454 RESID 396 (H): 0.328 -0.008 -0.034 -1.104 0.200 -0.440 RESID 397 (Y): -2.953 -0.107 0.943 1.803 0.851 -0.007 RESID 398 (Y): 3.964 0.704 -5.790 -2.145 -0.683 0.466 RESID 399 (K): 3.018 -0.127 0.176 1.672 -0.006 0.052 RESID 400 (L): -2.210 0.060 0.027 -0.251 1.454 -0.781 RESID 401 (N): 3.406 -0.016 -1.694 0.664 0.841 0.557 RESID 402 (I): -2.319 0.256 0.765 -0.276 1.569 0.057 RESID 403 (I): 0.314 -0.308 -0.059 0.059 1.360 -0.385 RESID 404 (R): -0.844 -0.203 0.952 -0.119 0.965 0.538 RESID 405 (K): 4.216 -0.714 0.367 1.098 -0.954 -0.173 RESID 406 (E): 3.756 0.035 ----- -0.344 0.646 -0.161 RESID 407 (P): ----- 0.033 0.211 -0.395 0.867 ----- RESID 408 (G): -3.151 ----- 0.128 0.401 ----- -0.078 RESID 409 (Q): -0.826 -0.170 -0.707 0.414 0.180 -0.032 RESID 410 (R): -1.409 0.020 -1.154 -0.817 1.796 -0.359 RESID 411 (L): -1.213 -0.414 -1.969 1.354 -0.689 0.219 RESID 412 (L): -2.568 0.706 -0.635 -1.045 4.207 -0.668 RESID 413 (F): -2.305 -0.599 -1.709 1.549 1.877 -0.265 RESID 414 (R): -0.388 0.199 2.786 -0.730 1.881 -0.068 RESID 415 (F): -3.242 -0.006 0.054 0.285 2.565 -0.460 RESID 416 (M): -2.189 0.328 -0.197 -3.262 -1.442 0.034 RESID 417 (K): 2.397 0.132 0.319 -0.005 2.168 0.168 RESID 418 (T): 0.328 -0.075 ----- 0.984 -0.296 -0.435 RESID 419 (P): ----- 0.570 -1.011 -0.883 0.101 ----- RESID 420 (D): 0.248 -0.055 1.538 0.228 -0.039 -0.402 RESID 421 (E): 2.409 -0.038 0.541 0.050 0.852 0.117 RESID 422 (I): 0.051 0.066 0.857 -1.009 0.607 0.278 RESID 423 (M): 2.552 0.135 0.116 -0.891 0.442 -0.038 RESID 424 (S): 1.202 0.065 0.441 1.239 0.671 0.237 RESID 425 (G): 0.951 ----- -1.787 -0.162 ----- 0.367 RESID 426 (R): -2.609 0.249 -0.059 -1.740 0.332 0.193 RESID 427 (T): 2.776 -0.091 0.036 -1.950 0.790 0.713 RESID 428 (D): -1.060 0.043 -0.319 -2.640 -0.676 0.897 RESID 429 (R): 1.158 0.084 0.023 -0.585 -0.040 -0.172 RESID 430 (L): -0.462 -0.014 -0.655 -0.343 0.335 0.046 RESID 431 (E): 1.619 -0.010 0.259 -0.178 0.145 -0.586 RESID 432 (H): -0.059 0.032 0.081 0.149 -1.460 0.439 RESID 433 (L): -0.844 -0.231 0.375 0.258 0.002 -0.338 RESID 434 (E): 0.853 -0.053 -0.741 0.558 0.645 -0.378 RESID 435 (S): 0.039 -0.083 0.247 0.011 -0.043 0.089 RESID 436 (Q): 0.581 -0.159 -0.748 0.344 -0.342 0.104 RESID 437 (V): -3.030 -0.120 0.846 -0.996 0.238 -0.952 RESID 438 (L): ----- -0.114 0.601 0.595 0.671 ----- RESID 439 (D): 2.310 -0.087 -0.599 0.904 -0.847 -0.096 RESID 440 (E): 1.720 0.076 -0.732 -1.341 0.024 -0.262 RESID 441 (Q): 3.530 -0.135 0.228 1.315 -0.184 0.474 RESID 442 (T): 1.281 -0.007 -1.995 0.460 0.452 -0.290 RESID 443 (Y): 3.166 0.171 0.761 1.075 3.381 -0.103 RESID 444 (Q): 7.113 0.519 0.726 -1.075 2.769 -0.109 RESID 445 (E): 3.537 0.521 -1.075 0.274 1.285 0.823 RESID 446 (D): -5.932 0.222 -0.025 -1.839 0.105 -0.401 RESID 447 (E): 3.120 -0.089 ----- 1.329 -0.485 0.351 RESID 448 (P): ----- -0.209 0.870 0.090 0.452 ----- RESID 449 (T): -4.122 -0.413 1.592 2.167 -0.388 -0.877 RESID 450 (I): 0.848 -0.356 -0.254 0.307 1.062 -0.486 RESID 451 (A): -3.779 0.039 0.530 -0.876 -0.070 -0.494 RESID 452 (S): 5.985 0.092 ----- 0.538 0.190 0.701 RESID 453 (P): ----- 0.037 1.147 -0.229 1.235 ----- RESID 454 (V): -4.963 -0.026 ----- 0.876 -1.546 0.269 RESID 455 (G): -3.326 ----- ----- 0.567 ----- 0.072 RESID 456 (W): -2.947 0.237 ----- 0.441 -0.225 0.366 RESID 457 (P): ----- -0.124 -0.251 0.716 1.175 ----- DATA CS_STAT_INFO N RMS: 2.486 ppm Count: 114 Average Difference: 0.037 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 127 Average Difference: 0.016 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.348 ppm Count: 111 Average Difference: -0.167 +/- 1.343 ppm DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 121 Average Difference: -0.102 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 117 Average Difference: -0.298 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 114 Average Difference: -0.015 +/- 0.466 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 121.891 1.716 RESID 335 (R): HA 4.382 4.382 4.485 -0.103 RESID 335 (R): CA 56.926 56.926 56.044 0.882 RESID 335 (R): H 9.161 9.161 8.626 0.536 RESID 336 (L): N 122.412 122.412 119.848 2.564 RESID 336 (L): CB 42.172 42.172 42.173 -0.001 RESID 336 (L): H 8.775 8.775 7.468 1.307 RESID 337 (L): HA 3.669 3.669 4.297 -0.628 RESID 337 (L): CA 59.053 59.053 58.883 0.171 RESID 337 (L): CB 40.447 40.447 42.035 -1.587 RESID 338 (W): N 114.197 114.197 115.703 -1.506 RESID 338 (W): HA 3.747 3.747 4.623 -0.876 RESID 338 (W): CA 60.071 60.071 59.170 0.901 RESID 338 (W): CB 28.481 28.481 28.452 0.029 RESID 338 (W): H 7.595 7.595 7.667 -0.072 RESID 339 (D): HA 3.648 3.648 4.574 -0.926 RESID 339 (D): C 177.491 177.491 177.688 -0.197 RESID 339 (D): CA 56.197 56.197 56.938 -0.741 RESID 339 (D): CB 41.702 41.702 40.553 1.149 RESID 340 (Y): N 120.786 120.786 121.001 -0.215 RESID 340 (Y): HA 3.851 3.851 3.990 -0.139 RESID 340 (Y): C 177.016 177.016 177.658 -0.642 RESID 340 (Y): CA 61.921 61.921 61.609 0.312 RESID 340 (Y): CB 39.202 39.202 38.669 0.533 RESID 340 (Y): H 7.929 7.929 8.102 -0.173 RESID 341 (V): N 114.828 114.828 118.429 -3.601 RESID 341 (V): HA 2.982 2.982 3.510 -0.528 RESID 341 (V): C 176.795 176.795 176.997 -0.202 RESID 341 (V): CA 66.855 66.855 65.990 0.865 RESID 341 (V): CB 31.152 31.152 31.927 -0.775 RESID 341 (V): H 8.291 8.291 8.638 -0.347 RESID 342 (Y): N 119.177 119.177 119.836 -0.659 RESID 342 (Y): HA 3.617 3.617 3.876 -0.259 RESID 342 (Y): C 178.765 178.765 177.519 1.246 RESID 342 (Y): CA 62.960 62.960 61.194 1.766 RESID 342 (Y): CB 38.232 38.232 38.151 0.081 RESID 342 (Y): H 7.712 7.712 7.574 0.138 RESID 343 (Q): N 118.873 118.873 117.928 0.945 RESID 343 (Q): HA 3.833 3.833 3.929 -0.096 RESID 343 (Q): C 179.917 179.917 178.533 1.384 RESID 343 (Q): CA 58.821 58.821 58.247 0.574 RESID 343 (Q): CB 27.649 27.649 28.161 -0.512 RESID 343 (Q): H 8.076 8.076 8.112 -0.036 RESID 344 (L): N 121.381 121.381 119.153 2.228 RESID 344 (L): HA 3.611 3.611 3.823 -0.212 RESID 344 (L): C 179.861 179.861 179.460 0.401 RESID 344 (L): CA 58.121 58.121 56.949 1.172 RESID 344 (L): CB 41.382 41.382 41.109 0.273 RESID 344 (L): H 7.772 7.772 7.202 0.570 RESID 345 (L): N 116.801 116.801 117.467 -0.666 RESID 345 (L): HA 3.513 3.513 3.885 -0.372 RESID 345 (L): C 178.221 178.221 177.681 0.540 RESID 345 (L): CA 56.568 56.568 57.213 -0.645 RESID 345 (L): CB 41.431 41.431 41.302 0.129 RESID 345 (L): H 7.546 7.546 7.375 0.171 RESID 346 (S): N 112.511 112.511 109.163 3.348 RESID 346 (S): HA 4.542 4.542 4.593 -0.051 RESID 346 (S): C 172.510 172.510 174.011 -1.501 RESID 346 (S): CA 58.891 58.891 57.803 1.088 RESID 346 (S): CB 63.993 63.993 62.860 1.133 RESID 346 (S): H 7.277 7.277 7.406 -0.129 RESID 347 (D): N 122.234 122.234 121.171 1.063 RESID 347 (D): HA 4.969 4.969 4.875 0.094 RESID 347 (D): C 175.703 175.703 176.263 -0.560 RESID 347 (D): CA 52.761 52.761 53.403 -0.642 RESID 347 (D): CB 43.427 43.427 44.364 -0.937 RESID 347 (D): H 7.353 7.353 7.643 -0.290 RESID 348 (S): N 120.139 120.139 119.388 0.751 RESID 348 (S): HA 4.371 4.371 4.366 0.005 RESID 348 (S): C 176.259 176.259 176.253 0.006 RESID 348 (S): CA 61.131 61.131 60.170 0.961 RESID 348 (S): CB 63.177 63.177 63.268 -0.091 RESID 348 (S): H 8.691 8.691 8.779 -0.088 RESID 349 (R): N 122.716 122.716 123.179 -0.463 RESID 349 (R): HA 4.114 4.114 3.863 0.251 RESID 349 (R): C 178.154 178.154 178.110 0.044 RESID 349 (R): CA 58.531 58.531 58.770 -0.239 RESID 349 (R): CB 29.794 29.794 29.665 0.129 RESID 349 (R): H 8.586 8.586 8.109 0.477 RESID 350 (Y): N 116.201 116.201 116.200 0.001 RESID 350 (Y): HA 4.883 4.883 4.701 0.182 RESID 350 (Y): C 177.029 177.029 176.194 0.835 RESID 350 (Y): CA 58.741 58.741 56.194 2.547 RESID 350 (Y): CB 37.642 37.642 36.412 1.230 RESID 350 (Y): H 8.291 8.291 7.522 0.769 RESID 351 (E): N 120.803 120.803 120.230 0.573 RESID 351 (E): HA 4.466 4.466 4.347 0.119 RESID 351 (E): C 176.324 176.324 177.133 -0.809 RESID 351 (E): CA 59.132 59.132 58.556 0.576 RESID 351 (E): CB 29.864 29.864 28.887 0.978 RESID 351 (E): H 7.513 7.513 7.772 -0.259 RESID 352 (N): N 114.531 114.531 115.337 -0.806 RESID 352 (N): HA 4.492 4.492 4.631 -0.139 RESID 352 (N): C 174.497 174.497 175.493 -0.996 RESID 352 (N): CA 54.122 54.122 53.862 0.260 RESID 352 (N): CB 36.935 36.935 38.943 -2.008 RESID 352 (N): H 8.649 8.649 8.235 0.414 RESID 353 (F): N 115.501 115.501 115.904 -0.403 RESID 353 (F): HA 4.751 4.751 4.657 0.094 RESID 353 (F): C 176.442 176.442 174.971 1.471 RESID 353 (F): CB 41.502 41.502 41.850 -0.348 RESID 353 (F): H 8.555 8.555 8.043 0.512 RESID 354 (I): N 120.734 120.734 117.901 2.833 RESID 354 (I): HA 5.059 5.059 4.963 0.096 RESID 354 (I): C 179.332 179.332 173.111 6.221 RESID 354 (I): CA 59.831 59.831 60.456 -0.625 RESID 354 (I): CB 40.623 40.623 41.911 -1.288 RESID 354 (I): H 8.428 8.428 8.853 -0.425 RESID 355 (R): N 121.187 121.187 123.085 -1.898 RESID 355 (R): HA 4.904 4.904 4.881 0.023 RESID 355 (R): C 175.152 175.152 174.442 0.710 RESID 355 (R): CA 54.529 54.529 54.467 0.062 RESID 355 (R): CB 33.599 33.599 33.552 0.047 RESID 355 (R): H 8.671 8.671 8.918 -0.247 RESID 356 (W): N 122.024 122.024 123.452 -1.428 RESID 356 (W): HA 4.884 4.884 4.624 0.260 RESID 356 (W): C 176.642 176.642 176.612 0.030 RESID 356 (W): CA 57.960 57.960 58.397 -0.437 RESID 356 (W): CB 30.634 30.634 29.561 1.073 RESID 356 (W): H 9.159 9.159 8.967 0.192 RESID 357 (E): N 125.331 125.331 125.245 0.086 RESID 357 (E): HA 4.681 4.681 4.411 0.270 RESID 357 (E): C 176.775 176.775 176.119 0.656 RESID 357 (E): CA 56.990 56.990 57.601 -0.611 RESID 357 (E): CB 31.579 31.579 31.331 0.248 RESID 357 (E): H 9.504 9.504 8.648 0.856 RESID 358 (D): N 116.213 116.213 118.293 -2.080 RESID 358 (D): HA 4.771 4.771 4.871 -0.100 RESID 358 (D): C 176.167 176.167 175.171 0.996 RESID 358 (D): CA 53.541 53.541 53.863 -0.322 RESID 358 (D): CB 41.932 41.932 42.201 -0.269 RESID 358 (D): H 7.846 7.846 8.457 -0.611 RESID 359 (K): N 127.762 127.762 125.256 2.506 RESID 359 (K): HA 3.157 3.157 3.504 -0.347 RESID 359 (K): C 178.776 178.776 177.789 0.987 RESID 359 (K): CA 60.229 60.229 58.733 1.496 RESID 359 (K): CB 32.734 32.734 32.267 0.467 RESID 359 (K): H 9.216 9.216 8.627 0.589 RESID 360 (E): N 119.601 119.601 118.541 1.060 RESID 360 (E): HA 3.925 3.925 4.074 -0.149 RESID 360 (E): C 178.684 178.684 178.071 0.613 RESID 360 (E): CA 59.570 59.570 58.530 1.040 RESID 360 (E): CB 29.177 29.177 29.663 -0.486 RESID 360 (E): H 8.340 8.340 8.276 0.064 RESID 361 (S): N 113.301 113.301 113.436 -0.135 RESID 361 (S): HA 4.494 4.494 4.402 0.092 RESID 361 (S): C 172.357 172.357 174.925 -2.568 RESID 361 (S): CA 58.807 58.807 59.611 -0.804 RESID 361 (S): CB 63.768 63.768 64.172 -0.404 RESID 361 (S): H 7.463 7.463 7.920 -0.457 RESID 362 (K): N 115.170 115.170 115.133 0.037 RESID 362 (K): HA 3.910 3.910 4.291 -0.381 RESID 362 (K): C 175.500 175.500 175.311 0.189 RESID 362 (K): CA 57.630 57.630 56.910 0.720 RESID 362 (K): CB 29.801 29.801 30.273 -0.472 RESID 362 (K): H 7.752 7.752 7.681 0.071 RESID 363 (I): N 118.274 118.274 121.141 -2.867 RESID 363 (I): HA 5.375 5.375 4.978 0.397 RESID 363 (I): C 177.068 177.068 175.918 1.150 RESID 363 (I): CA 60.428 60.428 59.762 0.666 RESID 363 (I): CB 40.206 40.206 37.083 3.123 RESID 363 (I): H 8.262 8.262 8.286 -0.024 RESID 364 (F): N 128.285 128.285 126.599 1.686 RESID 364 (F): HA 5.566 5.566 5.270 0.296 RESID 364 (F): C 179.560 179.560 172.962 6.598 RESID 364 (F): CA 55.080 55.080 55.255 -0.174 RESID 364 (F): CB 44.097 44.097 42.577 1.520 RESID 364 (F): H 9.936 9.936 9.305 0.631 RESID 365 (R): N 120.953 120.953 123.531 -2.578 RESID 365 (R): HA 5.484 5.484 4.570 0.914 RESID 365 (R): C 176.522 176.522 174.543 1.979 RESID 365 (R): CA 53.584 53.584 53.652 -0.068 RESID 365 (R): CB 36.439 36.439 33.570 2.869 RESID 365 (R): H 9.430 9.430 9.046 0.384 RESID 366 (I): N 125.455 125.455 128.101 -2.646 RESID 366 (I): HA 4.201 4.201 3.979 0.222 RESID 366 (I): C 173.923 173.923 174.774 -0.851 RESID 366 (I): CA 63.110 63.110 62.366 0.744 RESID 366 (I): CB 37.964 37.964 37.392 0.572 RESID 366 (I): H 8.639 8.639 8.044 0.595 RESID 367 (V): N 129.251 129.251 127.403 1.848 RESID 367 (V): HA 3.674 3.674 3.973 -0.299 RESID 367 (V): C 175.948 175.948 176.397 -0.449 RESID 367 (V): CA 64.171 64.171 64.510 -0.339 RESID 367 (V): CB 32.870 32.870 32.498 0.372 RESID 367 (V): H 7.839 7.839 8.234 -0.395 RESID 368 (D): N 114.991 114.991 119.272 -4.281 RESID 368 (D): HA 5.213 5.213 5.039 0.174 RESID 368 (D): CA 50.242 50.242 50.864 -0.622 RESID 368 (D): CB 42.169 42.169 42.216 -0.047 RESID 368 (D): H 7.279 7.279 8.202 -0.923 RESID 369 (P): HA 3.794 3.794 4.394 -0.600 RESID 369 (P): C 178.037 178.037 178.428 -0.391 RESID 369 (P): CA 65.619 65.619 65.354 0.265 RESID 369 (P): CB 31.057 31.057 32.117 -1.060 RESID 370 (N): N 115.439 115.439 117.228 -1.789 RESID 370 (N): HA 4.596 4.596 4.663 -0.067 RESID 370 (N): C 178.570 178.570 177.939 0.631 RESID 370 (N): CA 56.501 56.501 56.008 0.492 RESID 370 (N): CB 38.012 38.012 38.096 -0.084 RESID 370 (N): H 8.121 8.121 8.107 0.014 RESID 371 (G): N 111.317 111.317 108.899 2.418 RESID 371 (G): C 176.090 176.090 176.632 -0.542 RESID 371 (G): CA 47.932 47.932 46.997 0.935 RESID 371 (G): H 8.622 8.622 9.270 -0.648 RESID 372 (L): N 122.892 122.892 123.788 -0.896 RESID 372 (L): HA 4.031 4.031 4.281 -0.250 RESID 372 (L): C 177.766 177.766 178.863 -1.097 RESID 372 (L): CA 57.830 57.830 57.922 -0.092 RESID 372 (L): CB 42.132 42.132 41.286 0.846 RESID 372 (L): H 8.881 8.881 8.785 0.096 RESID 373 (A): N 120.112 120.112 121.695 -1.583 RESID 373 (A): HA 4.458 4.458 4.112 0.346 RESID 373 (A): C 179.093 179.093 180.089 -0.996 RESID 373 (A): CA 55.451 55.451 55.184 0.267 RESID 373 (A): CB 18.324 18.324 18.410 -0.086 RESID 373 (A): H 8.072 8.072 8.481 -0.409 RESID 374 (R): N 117.916 117.916 119.217 -1.301 RESID 374 (R): HA 4.093 4.093 4.085 0.008 RESID 374 (R): C 179.473 179.473 179.033 0.440 RESID 374 (R): CA 59.372 59.372 59.738 -0.366 RESID 374 (R): CB 30.114 30.114 30.290 -0.176 RESID 374 (R): H 7.769 7.769 7.964 -0.195 RESID 375 (L): N 121.489 121.489 120.825 0.664 RESID 375 (L): HA 4.007 4.007 4.018 -0.011 RESID 375 (L): C 180.049 180.049 179.027 1.022 RESID 375 (L): CA 58.390 58.390 58.241 0.149 RESID 375 (L): CB 41.552 41.552 41.820 -0.268 RESID 375 (L): H 7.903 7.903 8.663 -0.760 RESID 376 (W): N 121.466 121.466 120.854 0.612 RESID 376 (W): HA 4.089 4.089 3.542 0.547 RESID 376 (W): C 177.939 177.939 178.354 -0.415 RESID 376 (W): CA 60.022 60.022 60.606 -0.584 RESID 376 (W): CB 28.817 28.817 29.011 -0.194 RESID 376 (W): H 8.633 8.633 8.631 0.002 RESID 377 (G): N 105.142 105.142 106.436 -1.294 RESID 377 (G): C 176.128 176.128 175.733 0.395 RESID 377 (G): CA 48.035 48.035 47.100 0.935 RESID 377 (G): H 8.828 8.828 8.809 0.019 RESID 378 (N): N 120.327 120.327 121.200 -0.873 RESID 378 (N): HA 4.402 4.402 4.365 0.037 RESID 378 (N): C 178.625 178.625 177.735 0.890 RESID 378 (N): CA 56.231 56.231 55.636 0.595 RESID 378 (N): CB 38.132 38.132 38.437 -0.305 RESID 378 (N): H 8.212 8.212 8.262 -0.050 RESID 379 (H): N 121.871 121.871 119.591 2.280 RESID 379 (H): HA 4.205 4.205 4.364 -0.159 RESID 379 (H): C 176.086 176.086 176.260 -0.174 RESID 379 (H): CA 59.390 59.390 58.221 1.169 RESID 379 (H): CB 29.564 29.564 29.665 -0.101 RESID 379 (H): H 8.094 8.094 7.367 0.727 RESID 380 (K): N 115.181 115.181 117.238 -2.057 RESID 380 (K): HA 3.911 3.911 4.041 -0.130 RESID 380 (K): C 175.348 175.348 175.206 0.142 RESID 380 (K): CA 53.632 53.632 54.741 -1.109 RESID 380 (K): CB 30.742 30.742 30.764 -0.022 RESID 380 (K): H 7.482 7.482 7.151 0.331 RESID 381 (N): N 116.362 116.362 113.887 2.475 RESID 381 (N): HA 4.259 4.259 4.116 0.143 RESID 381 (N): C 174.400 174.400 174.548 -0.148 RESID 381 (N): CA 54.312 54.312 54.160 0.152 RESID 381 (N): CB 37.272 37.272 36.869 0.403 RESID 381 (N): H 7.753 7.753 7.566 0.187 RESID 382 (R): N 117.723 117.723 117.383 0.340 RESID 382 (R): HA 4.658 4.658 4.665 -0.007 RESID 382 (R): C 176.209 176.209 175.728 0.481 RESID 382 (R): CA 53.668 53.668 53.648 0.020 RESID 382 (R): CB 32.212 32.212 32.346 -0.134 RESID 382 (R): H 8.476 8.476 7.914 0.562 RESID 383 (T): N 114.109 114.109 115.298 -1.189 RESID 383 (T): HA 4.221 4.221 4.386 -0.165 RESID 383 (T): C 174.644 174.644 175.747 -1.103 RESID 383 (T): CA 62.187 62.187 63.161 -0.974 RESID 383 (T): CB 69.710 69.710 69.480 0.230 RESID 383 (T): H 8.333 8.333 8.377 -0.044 RESID 384 (N): N 118.768 118.768 122.184 -3.416 RESID 384 (N): HA 4.609 4.609 4.658 -0.049 RESID 384 (N): C 174.975 174.975 173.858 1.117 RESID 384 (N): CA 53.193 53.193 53.071 0.122 RESID 384 (N): CB 37.632 37.632 37.704 -0.072 RESID 384 (N): H 8.521 8.521 8.318 0.203 RESID 385 (M): N 119.621 119.621 121.067 -1.446 RESID 385 (M): HA 4.566 4.566 4.643 -0.077 RESID 385 (M): C 175.078 175.078 174.463 0.615 RESID 385 (M): CA 55.298 55.298 54.229 1.069 RESID 385 (M): CB 31.244 31.244 35.026 -3.781 RESID 385 (M): H 8.162 8.162 7.951 0.211 RESID 386 (T): N 113.114 113.114 117.075 -3.961 RESID 386 (T): HA 4.824 4.824 4.589 0.235 RESID 386 (T): C 175.549 175.549 174.478 1.071 RESID 386 (T): CA 59.060 59.060 61.209 -2.150 RESID 386 (T): CB 72.290 72.290 71.276 1.014 RESID 386 (T): H 7.031 7.031 7.902 -0.871 RESID 387 (Y): N 123.401 123.401 125.322 -1.921 RESID 387 (Y): HA 4.134 4.134 4.202 -0.068 RESID 387 (Y): C 177.304 177.304 177.119 0.185 RESID 387 (Y): CA 62.300 62.300 62.985 -0.685 RESID 387 (Y): CB 37.359 37.359 38.700 -1.341 RESID 387 (Y): H 9.691 9.691 9.131 0.560 RESID 388 (E): N 120.999 120.999 117.757 3.242 RESID 388 (E): HA 3.823 3.823 4.045 -0.222 RESID 388 (E): C 179.213 179.213 178.968 0.245 RESID 388 (E): CA 60.477 60.477 59.981 0.496 RESID 388 (E): CB 28.895 28.895 29.042 -0.147 RESID 388 (E): H 8.838 8.838 9.113 -0.275 RESID 389 (K): N 118.962 118.962 117.427 1.535 RESID 389 (K): HA 3.939 3.939 4.180 -0.241 RESID 389 (K): C 178.797 178.797 178.483 0.314 RESID 389 (K): CA 60.065 60.065 58.829 1.236 RESID 389 (K): CB 33.378 33.378 32.652 0.726 RESID 389 (K): H 7.506 7.506 7.831 -0.325 RESID 390 (M): N 120.087 120.087 118.895 1.192 RESID 390 (M): HA 3.869 3.869 4.342 -0.473 RESID 390 (M): C 178.146 178.146 177.505 0.641 RESID 390 (M): CA 59.776 59.776 58.040 1.736 RESID 390 (M): CB 33.462 33.462 33.626 -0.164 RESID 390 (M): H 8.051 8.051 7.929 0.122 RESID 391 (S): N 114.537 114.537 115.566 -1.029 RESID 391 (S): HA 3.786 3.786 3.803 -0.017 RESID 391 (S): C 176.380 176.380 175.891 0.489 RESID 391 (S): CA 61.600 61.600 61.269 0.331 RESID 391 (S): CB 62.251 62.251 63.002 -0.751 RESID 391 (S): H 8.853 8.853 8.612 0.241 RESID 392 (R): N 122.214 122.214 121.397 0.817 RESID 392 (R): HA 3.928 3.928 4.054 -0.126 RESID 392 (R): C 178.732 178.732 178.235 0.497 RESID 392 (R): CA 59.490 59.490 58.594 0.895 RESID 392 (R): CB 30.207 30.207 29.382 0.825 RESID 392 (R): H 7.471 7.471 7.638 -0.167 RESID 393 (A): N 121.091 121.091 121.073 0.018 RESID 393 (A): HA 4.162 4.162 4.198 -0.036 RESID 393 (A): C 179.699 179.699 179.406 0.293 RESID 393 (A): CA 54.722 54.722 54.264 0.458 RESID 393 (A): CB 18.154 18.154 18.314 -0.160 RESID 393 (A): H 7.376 7.376 7.383 -0.007 RESID 394 (L): N 117.568 117.568 118.282 -0.714 RESID 394 (L): HA 3.777 3.777 3.039 0.738 RESID 394 (L): C 178.085 178.085 178.387 -0.302 RESID 394 (L): CA 58.075 58.075 56.741 1.334 RESID 394 (L): CB 41.052 41.052 41.101 -0.049 RESID 394 (L): H 7.853 7.853 6.965 0.888 RESID 395 (R): N 116.111 116.111 117.467 -1.356 RESID 395 (R): HA 3.529 3.529 3.806 -0.277 RESID 395 (R): C 179.519 179.519 178.829 0.690 RESID 395 (R): CA 59.133 59.133 58.490 0.643 RESID 395 (R): CB 30.004 30.004 29.067 0.937 RESID 395 (R): H 7.521 7.521 7.951 -0.430 RESID 396 (H): N 118.081 118.081 117.835 0.246 RESID 396 (H): HA 4.436 4.436 4.457 -0.021 RESID 396 (H): C 177.826 177.826 177.733 0.093 RESID 396 (H): CA 59.063 59.063 59.989 -0.926 RESID 396 (H): CB 30.154 30.154 29.925 0.229 RESID 396 (H): H 7.241 7.241 7.552 -0.311 RESID 397 (Y): N 116.301 116.301 119.098 -2.797 RESID 397 (Y): HA 4.128 4.128 4.259 -0.131 RESID 397 (Y): C 179.075 179.075 178.124 0.951 RESID 397 (Y): CA 61.525 61.525 59.444 2.081 RESID 397 (Y): CB 37.522 37.522 36.608 0.914 RESID 397 (Y): H 7.532 7.532 7.432 0.100 RESID 398 (Y): N 121.389 121.389 117.966 3.423 RESID 398 (Y): HA 5.474 5.474 4.757 0.717 RESID 398 (Y): C 172.285 172.285 178.263 -5.978 RESID 398 (Y): CA 57.651 57.651 59.472 -1.821 RESID 398 (Y): CB 37.055 37.055 37.396 -0.341 RESID 398 (Y): H 8.061 8.061 7.320 0.741 RESID 399 (K): N 121.098 121.098 118.966 2.132 RESID 399 (K): HA 4.125 4.125 4.172 -0.047 RESID 399 (K): C 178.122 178.122 178.213 -0.091 RESID 399 (K): CA 58.801 58.801 58.330 0.471 RESID 399 (K): CB 32.242 32.242 31.955 0.287 RESID 399 (K): H 7.799 7.799 7.568 0.231 RESID 400 (L): N 116.117 116.117 117.038 -0.921 RESID 400 (L): HA 4.312 4.312 4.277 0.035 RESID 400 (L): C 175.903 175.903 176.760 -0.857 RESID 400 (L): CA 54.642 54.642 55.184 -0.542 RESID 400 (L): CB 42.796 42.796 41.740 1.056 RESID 400 (L): H 7.257 7.257 8.225 -0.968 RESID 401 (N): N 115.181 115.181 115.279 -0.098 RESID 401 (N): HA 4.368 4.368 4.402 -0.034 RESID 401 (N): C 173.597 173.597 175.760 -2.163 RESID 401 (N): CA 54.622 54.622 54.822 -0.200 RESID 401 (N): CB 37.252 37.252 36.929 0.323 RESID 401 (N): H 8.061 8.061 7.627 0.434 RESID 402 (I): N 114.031 114.031 117.923 -3.892 RESID 402 (I): HA 4.128 4.128 3.926 0.202 RESID 402 (I): C 176.467 176.467 175.379 1.088 RESID 402 (I): CA 63.720 63.720 64.058 -0.338 RESID 402 (I): CB 40.491 40.491 39.062 1.429 RESID 402 (I): H 8.104 8.104 8.457 -0.353 RESID 403 (I): N 116.973 116.973 117.014 -0.041 RESID 403 (I): HA 5.014 5.014 5.300 -0.286 RESID 403 (I): C 174.039 174.039 174.037 0.002 RESID 403 (I): CA 59.357 59.357 59.397 -0.040 RESID 403 (I): CB 43.362 43.362 42.009 1.353 RESID 403 (I): H 7.099 7.099 7.577 -0.478 RESID 404 (R): N 123.639 123.639 123.734 -0.095 RESID 404 (R): HA 4.771 4.771 4.780 -0.009 RESID 404 (R): C 174.917 174.917 174.138 0.779 RESID 404 (R): CA 54.261 54.261 54.288 -0.027 RESID 404 (R): CB 34.689 34.689 33.517 1.173 RESID 404 (R): H 8.983 8.983 8.616 0.367 RESID 405 (K): N 125.665 125.665 122.073 3.592 RESID 405 (K): HA 4.071 4.071 4.613 -0.542 RESID 405 (K): C 176.525 176.525 176.432 0.093 RESID 405 (K): CA 56.470 56.470 56.051 0.419 RESID 405 (K): CB 32.649 32.649 33.113 -0.464 RESID 405 (K): H 8.263 8.263 8.394 -0.131 RESID 406 (E): N 128.072 128.072 124.035 4.037 RESID 406 (E): HA 4.432 4.432 4.372 0.060 RESID 406 (E): CA 53.747 53.747 54.362 -0.615 RESID 406 (E): CB 29.914 29.914 29.251 0.663 RESID 406 (E): H 8.024 8.024 8.735 -0.711 RESID 407 (P): HA 4.282 4.282 4.229 0.053 RESID 407 (P): C 177.719 177.719 177.707 0.012 RESID 407 (P): CA 63.407 63.407 64.190 -0.783 RESID 407 (P): CB 32.184 32.184 31.163 1.021 RESID 408 (G): N 109.716 109.716 112.703 -2.987 RESID 408 (G): C 174.053 174.053 173.970 0.083 RESID 408 (G): CA 45.519 45.519 44.951 0.568 RESID 408 (G): H 8.531 8.531 8.751 -0.220 RESID 409 (Q): N 116.964 116.964 119.533 -2.569 RESID 409 (Q): HA 4.488 4.488 4.484 0.004 RESID 409 (Q): C 175.390 175.390 175.671 -0.281 RESID 409 (Q): CA 54.359 54.359 54.724 -0.364 RESID 409 (Q): CB 31.202 31.202 30.374 0.828 RESID 409 (Q): H 7.559 7.559 7.744 -0.185 RESID 410 (R): N 120.457 120.457 121.946 -1.489 RESID 410 (R): HA 4.262 4.262 4.097 0.165 RESID 410 (R): C 176.270 176.270 176.948 -0.678 RESID 410 (R): CA 56.821 56.821 57.037 -0.216 RESID 410 (R): CB 31.502 31.502 29.383 2.119 RESID 410 (R): H 8.251 8.251 8.586 -0.335 RESID 411 (L): N 119.348 119.348 120.330 -0.982 RESID 411 (L): HA 4.023 4.023 4.514 -0.491 RESID 411 (L): C 173.279 173.279 175.667 -2.388 RESID 411 (L): CA 55.030 55.030 53.619 1.411 RESID 411 (L): CB 40.335 40.335 41.100 -0.765 RESID 411 (L): H 8.435 8.435 8.202 0.233 RESID 412 (L): N 119.070 119.070 121.689 -2.619 RESID 412 (L): HA 5.013 5.013 4.313 0.700 RESID 412 (L): C 175.361 175.361 175.805 -0.444 RESID 412 (L): CA 53.212 53.212 54.096 -0.884 RESID 412 (L): CB 45.471 45.471 41.314 4.157 RESID 412 (L): H 6.751 6.751 7.433 -0.682 RESID 413 (F): N 122.184 122.184 124.846 -2.662 RESID 413 (F): HA 4.865 4.865 5.355 -0.490 RESID 413 (F): C 172.849 172.849 174.623 -1.774 RESID 413 (F): CA 55.921 55.921 54.387 1.534 RESID 413 (F): CB 44.569 44.569 42.523 2.046 RESID 413 (F): H 8.661 8.661 8.925 -0.264 RESID 414 (R): N 119.461 119.461 119.836 -0.375 RESID 414 (R): HA 5.581 5.581 5.218 0.363 RESID 414 (R): C 177.641 177.641 174.716 2.925 RESID 414 (R): CA 54.239 54.239 55.313 -1.074 RESID 414 (R): CB 36.198 36.198 34.017 2.181 RESID 414 (R): H 9.098 9.098 9.003 0.095 RESID 415 (F): N 124.274 124.274 128.193 -3.919 RESID 415 (F): HA 5.027 5.027 5.064 -0.037 RESID 415 (F): C 176.117 176.117 176.329 -0.212 RESID 415 (F): CA 59.657 59.657 59.363 0.294 RESID 415 (F): CB 40.819 40.819 38.682 2.137 RESID 415 (F): H 8.928 8.928 9.472 -0.544 RESID 416 (M): N 121.081 121.081 123.680 -2.599 RESID 416 (M): HA 4.656 4.656 4.345 0.311 RESID 416 (M): C 176.444 176.444 176.709 -0.265 RESID 416 (M): CA 54.681 54.681 56.948 -2.267 RESID 416 (M): CB 31.698 31.698 32.591 -0.893 RESID 416 (M): H 8.676 8.676 8.770 -0.094 RESID 417 (K): N 117.772 117.772 114.923 2.849 RESID 417 (K): HA 4.899 4.899 4.785 0.114 RESID 417 (K): C 175.621 175.621 175.186 0.435 RESID 417 (K): CA 54.522 54.522 54.483 0.039 RESID 417 (K): CB 37.905 37.905 35.828 2.077 RESID 417 (K): H 7.624 7.624 7.421 0.203 RESID 418 (T): N 112.426 112.426 111.201 1.225 RESID 418 (T): HA 4.372 4.372 4.389 -0.017 RESID 418 (T): CA 59.786 59.786 58.588 1.198 RESID 418 (T): CB 68.040 68.040 68.244 -0.204 RESID 418 (T): H 8.787 8.787 9.087 -0.300 RESID 419 (P): HA 3.654 3.654 3.175 0.479 RESID 419 (P): C 177.412 177.412 178.473 -1.061 RESID 419 (P): CA 65.712 65.712 66.478 -0.766 RESID 419 (P): CB 31.762 31.762 31.787 -0.025 RESID 420 (D): N 114.221 114.221 114.548 -0.327 RESID 420 (D): HA 4.224 4.224 4.325 -0.101 RESID 420 (D): C 178.341 178.341 178.219 0.122 RESID 420 (D): CA 56.657 56.657 57.085 -0.428 RESID 420 (D): CB 40.642 40.642 40.672 -0.030 RESID 420 (D): H 7.958 7.958 8.414 -0.456 RESID 421 (E): N 119.443 119.443 118.417 1.026 RESID 421 (E): HA 4.006 4.006 4.016 -0.010 RESID 421 (E): C 179.238 179.238 178.694 0.544 RESID 421 (E): CA 58.458 58.458 58.581 -0.123 RESID 421 (E): CB 30.774 30.774 29.674 1.100 RESID 421 (E): H 7.628 7.628 7.676 -0.049 RESID 422 (I): N 120.617 120.617 119.058 1.559 RESID 422 (I): HA 3.589 3.589 3.605 -0.016 RESID 422 (I): C 178.124 178.124 177.689 0.435 RESID 422 (I): CA 63.878 63.878 64.094 -0.216 RESID 422 (I): CB 38.142 38.142 37.456 0.686 RESID 422 (I): H 7.896 7.896 7.509 0.387 RESID 423 (M): N 117.857 117.857 117.880 -0.023 RESID 423 (M): HA 4.365 4.365 4.269 0.096 RESID 423 (M): C 177.009 177.009 177.126 -0.117 RESID 423 (M): CA 56.527 56.527 58.666 -2.139 RESID 423 (M): CB 32.617 32.617 32.627 -0.010 RESID 423 (M): H 8.161 8.161 7.654 0.507 RESID 424 (S): N 114.591 114.591 111.778 2.813 RESID 424 (S): HA 4.406 4.406 4.552 -0.146 RESID 424 (S): C 175.262 175.262 174.659 0.603 RESID 424 (S): CA 59.482 59.482 58.193 1.289 RESID 424 (S): CB 63.466 63.466 63.534 -0.068 RESID 424 (S): H 7.744 7.744 7.772 -0.028 RESID 425 (G): N 109.590 109.590 111.906 -2.316 RESID 425 (G): C 174.197 174.197 174.093 0.104 RESID 425 (G): CA 45.122 45.122 44.910 0.212 RESID 425 (G): H 7.970 7.970 7.978 -0.008 RESID 426 (R): N 119.792 119.792 121.315 -1.523 RESID 426 (R): HA 4.567 4.567 4.812 -0.245 RESID 426 (R): C 177.866 177.866 177.178 0.688 RESID 426 (R): CA 55.757 55.757 54.130 1.627 RESID 426 (R): CB 30.059 30.059 28.953 1.106 RESID 426 (R): H 8.144 8.144 8.273 -0.129 RESID 427 (T): N 114.770 114.770 113.995 0.775 RESID 427 (T): HA 4.221 4.221 4.230 -0.009 RESID 427 (T): C 175.449 175.449 175.241 0.208 RESID 427 (T): CA 63.411 63.411 66.202 -2.791 RESID 427 (T): CB 69.080 69.080 68.784 0.296 RESID 427 (T): H 8.427 8.427 8.282 0.145 RESID 428 (D): N 122.017 122.017 120.983 1.034 RESID 428 (D): HA 4.404 4.404 4.480 -0.076 RESID 428 (D): C 178.042 178.042 178.285 -0.243 RESID 428 (D): CA 56.438 56.438 57.209 -0.771 RESID 428 (D): CB 40.012 40.012 39.811 0.201 RESID 428 (D): H 8.659 8.659 8.845 -0.186 RESID 429 (R): N 120.083 120.083 119.061 1.022 RESID 429 (R): HA 4.190 4.190 4.200 -0.010 RESID 429 (R): C 178.236 178.236 178.381 -0.145 RESID 429 (R): CA 58.307 58.307 58.351 -0.044 RESID 429 (R): CB 30.073 30.073 29.932 0.141 RESID 429 (R): H 8.011 8.011 7.811 0.200 RESID 430 (L): N 119.784 119.784 120.295 -0.511 RESID 430 (L): HA 4.048 4.048 4.065 -0.017 RESID 430 (L): C 178.209 178.209 178.742 -0.533 RESID 430 (L): CA 57.535 57.535 57.924 -0.389 RESID 430 (L): CB 42.218 42.218 41.848 0.370 RESID 430 (L): H 7.667 7.667 7.880 -0.213 RESID 431 (E): N 119.434 119.434 117.804 1.630 RESID 431 (E): HA 3.962 3.962 3.956 0.006 RESID 431 (E): C 178.773 178.773 179.180 -0.407 RESID 431 (E): CA 59.470 59.470 59.535 -0.065 RESID 431 (E): CB 29.667 29.667 29.425 0.242 RESID 431 (E): H 8.339 8.339 8.836 -0.497 RESID 432 (H): N 118.026 118.026 118.431 -0.405 RESID 432 (H): HA 4.463 4.463 4.459 0.004 RESID 432 (H): C 177.322 177.322 177.294 0.028 RESID 432 (H): CA 58.432 58.432 58.590 -0.158 RESID 432 (H): CB 29.237 29.237 30.300 -1.063 RESID 432 (H): H 7.995 7.995 7.598 0.397 RESID 433 (L): N 120.785 120.785 120.821 -0.036 RESID 433 (L): HA 3.971 3.971 3.892 0.079 RESID 433 (L): C 179.014 179.014 178.243 0.771 RESID 433 (L): CA 57.570 57.570 57.912 -0.342 RESID 433 (L): CB 41.606 41.606 41.971 -0.365 RESID 433 (L): H 8.077 8.077 8.175 -0.098 RESID 434 (E): N 119.107 119.107 119.248 -0.141 RESID 434 (E): HA 4.025 4.025 3.876 0.149 RESID 434 (E): C 178.187 178.187 178.870 -0.683 RESID 434 (E): CA 60.221 60.221 60.323 -0.102 RESID 434 (E): CB 30.104 30.104 29.374 0.730 RESID 434 (E): H 8.443 8.443 8.919 -0.476 RESID 435 (S): N 114.129 114.129 112.337 1.792 RESID 435 (S): HA 4.204 4.204 4.019 0.185 RESID 435 (S): C 175.924 175.924 175.060 0.864 RESID 435 (S): CA 61.303 61.303 61.620 -0.317 RESID 435 (S): CB 63.070 63.070 63.187 -0.117 RESID 435 (S): H 8.041 8.041 8.425 -0.384 RESID 436 (Q): N 120.201 120.201 119.063 1.138 RESID 436 (Q): HA 4.124 4.124 4.171 -0.047 RESID 436 (Q): C 178.242 178.242 178.515 -0.273 RESID 436 (Q): CA 58.242 58.242 58.107 0.135 RESID 436 (Q): CB 29.001 29.001 29.020 -0.019 RESID 436 (Q): H 7.823 7.823 7.495 0.328 RESID 437 (V): N 117.503 117.503 121.889 -4.386 RESID 437 (V): HA 3.955 3.955 4.045 -0.090 RESID 437 (V): C 177.462 177.462 177.026 0.436 RESID 437 (V): CA 64.414 64.414 64.913 -0.499 RESID 437 (V): CB 32.192 32.192 31.558 0.634 RESID 437 (V): H 7.711 7.711 8.624 -0.913 RESID 438 (L): HA 4.072 4.072 4.180 -0.108 RESID 438 (L): C 177.614 177.614 177.679 -0.065 RESID 438 (L): CA 56.521 56.521 56.351 0.170 RESID 438 (L): CB 42.149 42.149 41.127 1.022 RESID 439 (D): N 118.500 118.500 118.959 -0.459 RESID 439 (D): HA 4.685 4.685 4.800 -0.115 RESID 439 (D): C 176.372 176.372 176.668 -0.296 RESID 439 (D): CA 54.653 54.653 54.303 0.350 RESID 439 (D): CB 41.425 41.425 42.277 -0.852 RESID 439 (D): H 7.872 7.872 8.239 -0.367 RESID 440 (E): N 120.701 120.701 118.674 2.027 RESID 440 (E): HA 4.188 4.188 4.013 0.175 RESID 440 (E): C 176.739 176.739 176.293 0.446 RESID 440 (E): CA 57.310 57.310 58.657 -1.347 RESID 440 (E): CB 30.091 30.091 30.003 0.088 RESID 440 (E): H 7.929 7.929 8.118 -0.189 RESID 441 (Q): N 120.829 120.829 114.579 6.250 RESID 441 (Q): HA 4.341 4.341 4.677 -0.336 RESID 441 (Q): C 176.214 176.214 176.179 0.035 RESID 441 (Q): CA 56.103 56.103 54.307 1.796 RESID 441 (Q): CB 29.607 29.607 29.855 -0.248 RESID 441 (Q): H 8.434 8.434 7.608 0.826 RESID 442 (T): N 114.861 114.861 113.930 0.931 RESID 442 (T): HA 4.258 4.258 4.016 0.242 RESID 442 (T): C 174.095 174.095 176.051 -1.956 RESID 442 (T): CA 62.140 62.140 61.577 0.563 RESID 442 (T): CB 69.870 69.870 69.359 0.511 RESID 442 (T): H 8.038 8.038 8.003 0.035 RESID 443 (Y): N 122.709 122.709 119.381 3.328 RESID 443 (Y): HA 4.552 4.552 4.346 0.206 RESID 443 (Y): C 175.303 175.303 174.482 0.821 RESID 443 (Y): CA 57.921 57.921 56.366 1.555 RESID 443 (Y): CB 38.982 38.982 35.810 3.172 RESID 443 (Y): H 8.171 8.171 8.224 -0.053 RESID 444 (Q): N 122.768 122.768 117.911 4.857 RESID 444 (Q): HA 4.284 4.284 3.774 0.510 RESID 444 (Q): C 175.372 175.372 174.982 0.390 RESID 444 (Q): CA 55.543 55.543 56.173 -0.630 RESID 444 (Q): CB 29.894 29.894 27.508 2.386 RESID 444 (Q): H 8.202 8.202 7.994 0.208 RESID 445 (E): N 122.370 122.370 118.926 3.444 RESID 445 (E): HA 4.225 4.225 3.534 0.691 RESID 445 (E): C 176.058 176.058 175.615 0.443 RESID 445 (E): CA 56.612 56.612 56.412 0.200 RESID 445 (E): CB 30.517 30.517 28.413 2.103 RESID 445 (E): H 8.371 8.371 7.981 0.390 RESID 446 (D): N 121.090 121.090 124.773 -3.683 RESID 446 (D): HA 4.595 4.595 4.504 0.091 RESID 446 (D): C 175.872 175.872 176.368 -0.496 RESID 446 (D): CA 54.382 54.382 55.598 -1.216 RESID 446 (D): CB 41.402 41.402 41.625 -0.223 RESID 446 (D): H 8.336 8.336 8.038 0.298 RESID 447 (E): N 121.977 121.977 119.963 2.014 RESID 447 (E): HA 4.575 4.575 4.626 -0.051 RESID 447 (E): CA 54.442 54.442 53.294 1.148 RESID 447 (E): CB 30.254 30.254 29.309 0.945 RESID 447 (E): H 8.194 8.194 8.207 -0.013 RESID 448 (P): HA 4.461 4.461 4.698 -0.237 RESID 448 (P): C 177.160 177.160 176.391 0.769 RESID 448 (P): CA 63.371 63.371 63.241 0.130 RESID 448 (P): CB 32.302 32.302 31.563 0.739 RESID 449 (T): N 114.788 114.788 118.887 -4.099 RESID 449 (T): HA 4.292 4.292 4.613 -0.321 RESID 449 (T): C 174.664 174.664 173.660 1.004 RESID 449 (T): CA 62.117 62.117 60.727 1.390 RESID 449 (T): CB 69.861 69.861 70.832 -0.971 RESID 449 (T): H 8.235 8.235 8.717 -0.482 RESID 450 (I): N 123.074 123.074 124.844 -1.770 RESID 450 (I): HA 4.169 4.169 4.524 -0.355 RESID 450 (I): C 175.683 175.683 175.684 -0.001 RESID 450 (I): CA 60.987 60.987 61.094 -0.108 RESID 450 (I): CB 38.983 38.983 38.103 0.880 RESID 450 (I): H 8.043 8.043 8.719 -0.676 RESID 451 (A): N 128.011 128.011 131.534 -3.523 RESID 451 (A): HA 4.332 4.332 4.395 -0.063 RESID 451 (A): C 177.333 177.333 177.073 0.260 RESID 451 (A): CA 52.364 52.364 52.826 -0.462 RESID 451 (A): CB 19.534 19.534 19.777 -0.243 RESID 451 (A): H 8.277 8.277 8.952 -0.675 RESID 452 (S): N 116.575 116.575 112.840 3.735 RESID 452 (S): HA 4.672 4.672 4.735 -0.063 RESID 452 (S): CA 56.230 56.230 56.345 -0.115 RESID 452 (S): CB 63.460 63.460 63.998 -0.538 RESID 452 (S): H 8.161 8.161 7.555 0.606 RESID 453 (P): HA 4.395 4.395 4.283 0.112 RESID 453 (P): C 176.993 176.993 176.517 0.476 RESID 453 (P): CA 63.303 63.303 63.106 0.197 RESID 453 (P): CB 32.149 32.149 31.925 0.224 RESID 454 (V): N 119.733 119.733 124.776 -5.043 RESID 454 (V): HA 4.010 4.010 4.022 -0.012 RESID 454 (V): CA 62.674 62.674 62.972 -0.298 RESID 454 (V): CB 32.669 32.669 31.582 1.087 RESID 454 (V): H 8.058 8.058 8.292 -0.234 RESID 455 (G): N 111.901 111.901 115.538 -3.637 RESID 455 (G): CA 45.152 45.152 44.978 0.174 RESID 455 (G): H 8.255 8.255 7.850 0.405 RESID 456 (W): N 122.405 122.405 124.540 -2.135 RESID 456 (W): HA 4.929 4.929 4.978 -0.049 RESID 456 (W): CA 55.029 55.029 54.647 0.382 RESID 456 (W): CB 29.383 29.383 30.365 -0.982 RESID 456 (W): H 7.906 7.906 8.023 -0.117 RESID 457 (P): HA 4.429 4.429 4.593 -0.164 RESID 457 (P): C 175.951 175.951 176.316 -0.365 RESID 457 (P): CA 63.558 63.558 63.121 0.437 RESID 457 (P): CB 31.932 31.932 32.083 -0.151 N HA C CA CB H RESID 336 (L): 2.564 ----- ----- ----- -0.001 1.307 RESID 337 (L): ----- -0.628 ----- 0.171 -1.587 ----- RESID 338 (W): -1.506 -0.876 ----- 0.901 0.029 -0.072 RESID 339 (D): ----- -0.926 -0.197 -0.741 1.149 ----- RESID 340 (Y): -0.215 -0.139 -0.642 0.312 0.533 -0.173 RESID 341 (V): -3.601 -0.528 -0.202 0.865 -0.775 -0.347 RESID 342 (Y): -0.659 -0.259 1.246 1.766 0.081 0.138 RESID 343 (Q): 0.945 -0.096 1.384 0.574 -0.512 -0.036 RESID 344 (L): 2.228 -0.212 0.401 1.172 0.273 0.570 RESID 345 (L): -0.666 -0.372 0.540 -0.645 0.129 0.171 RESID 346 (S): 3.348 -0.051 -1.501 1.088 1.133 -0.129 RESID 347 (D): 1.063 0.094 -0.560 -0.642 -0.937 -0.290 RESID 348 (S): 0.751 0.005 0.006 0.961 -0.091 -0.088 RESID 349 (R): -0.463 0.251 0.044 -0.239 0.129 0.477 RESID 350 (Y): 0.001 0.182 0.835 2.547 1.230 0.769 RESID 351 (E): 0.573 0.119 -0.809 0.576 0.978 -0.259 RESID 352 (N): -0.806 -0.139 -0.996 0.260 -2.008 0.414 RESID 353 (F): -0.403 0.094 1.471 ----- -0.348 0.512 RESID 354 (I): 2.833 0.096 6.221 -0.625 -1.288 -0.425 RESID 355 (R): -1.898 0.023 0.710 0.062 0.047 -0.247 RESID 356 (W): -1.428 0.260 0.030 -0.437 1.073 0.192 RESID 357 (E): 0.086 0.270 0.656 -0.611 0.248 0.856 RESID 358 (D): -2.080 -0.100 0.996 -0.322 -0.269 -0.611 RESID 359 (K): 2.506 -0.347 0.987 1.496 0.467 0.589 RESID 360 (E): 1.060 -0.149 0.613 1.040 -0.486 0.064 RESID 361 (S): -0.135 0.092 -2.568 -0.804 -0.404 -0.457 RESID 362 (K): 0.037 -0.381 0.189 0.720 -0.472 0.071 RESID 363 (I): -2.867 0.397 1.150 0.666 3.123 -0.024 RESID 364 (F): 1.686 0.296 6.598 -0.174 1.520 0.631 RESID 365 (R): -2.578 0.914 1.979 -0.068 2.869 0.384 RESID 366 (I): -2.646 0.222 -0.851 0.744 0.572 0.595 RESID 367 (V): 1.848 -0.299 -0.449 -0.339 0.372 -0.395 RESID 368 (D): -4.281 0.174 ----- -0.622 -0.047 -0.923 RESID 369 (P): ----- -0.600 -0.391 0.265 -1.060 ----- RESID 370 (N): -1.789 -0.067 0.631 0.492 -0.084 0.014 RESID 371 (G): 2.418 ----- -0.542 0.935 ----- -0.648 RESID 372 (L): -0.896 -0.250 -1.097 -0.092 0.846 0.096 RESID 373 (A): -1.583 0.346 -0.996 0.267 -0.086 -0.409 RESID 374 (R): -1.301 0.008 0.440 -0.366 -0.176 -0.195 RESID 375 (L): 0.664 -0.011 1.022 0.149 -0.268 -0.760 RESID 376 (W): 0.612 0.547 -0.415 -0.584 -0.194 0.002 RESID 377 (G): -1.294 ----- 0.395 0.935 ----- 0.019 RESID 378 (N): -0.873 0.037 0.890 0.595 -0.305 -0.050 RESID 379 (H): 2.280 -0.159 -0.174 1.169 -0.101 0.727 RESID 380 (K): -2.057 -0.130 0.142 -1.109 -0.022 0.331 RESID 381 (N): 2.475 0.143 -0.148 0.152 0.403 0.187 RESID 382 (R): 0.340 -0.007 0.481 0.020 -0.134 0.562 RESID 383 (T): -1.189 -0.165 -1.103 -0.974 0.230 -0.044 RESID 384 (N): -3.416 -0.049 1.117 0.122 -0.072 0.203 RESID 385 (M): -1.446 -0.077 0.615 1.069 -3.781 0.211 RESID 386 (T): -3.961 0.235 1.071 -2.150 1.014 -0.871 RESID 387 (Y): -1.921 -0.068 0.185 -0.685 -1.341 0.560 RESID 388 (E): 3.242 -0.222 0.245 0.496 -0.147 -0.275 RESID 389 (K): 1.535 -0.241 0.314 1.236 0.726 -0.325 RESID 390 (M): 1.192 -0.473 0.641 1.736 -0.164 0.122 RESID 391 (S): -1.029 -0.017 0.489 0.331 -0.751 0.241 RESID 392 (R): 0.817 -0.126 0.497 0.895 0.825 -0.167 RESID 393 (A): 0.018 -0.036 0.293 0.458 -0.160 -0.007 RESID 394 (L): -0.714 0.738 -0.302 1.334 -0.049 0.888 RESID 395 (R): -1.356 -0.277 0.690 0.643 0.937 -0.430 RESID 396 (H): 0.246 -0.021 0.093 -0.926 0.229 -0.311 RESID 397 (Y): -2.797 -0.131 0.951 2.081 0.914 0.100 RESID 398 (Y): 3.423 0.717 -5.978 -1.821 -0.341 0.741 RESID 399 (K): 2.132 -0.047 -0.091 0.471 0.287 0.231 RESID 400 (L): -0.921 0.035 -0.857 -0.542 1.056 -0.968 RESID 401 (N): -0.098 -0.034 -2.163 -0.200 0.323 0.434 RESID 402 (I): -3.892 0.202 1.088 -0.338 1.429 -0.353 RESID 403 (I): -0.041 -0.286 0.002 -0.040 1.353 -0.478 RESID 404 (R): -0.095 -0.009 0.779 -0.027 1.173 0.367 RESID 405 (K): 3.592 -0.542 0.093 0.419 -0.464 -0.131 RESID 406 (E): 4.037 0.060 ----- -0.615 0.663 -0.711 RESID 407 (P): ----- 0.053 0.012 -0.783 1.021 ----- RESID 408 (G): -2.987 ----- 0.083 0.568 ----- -0.220 RESID 409 (Q): -2.569 0.004 -0.281 -0.364 0.828 -0.185 RESID 410 (R): -1.489 0.165 -0.678 -0.216 2.119 -0.335 RESID 411 (L): -0.982 -0.491 -2.388 1.411 -0.765 0.233 RESID 412 (L): -2.619 0.700 -0.444 -0.884 4.157 -0.682 RESID 413 (F): -2.662 -0.490 -1.774 1.534 2.046 -0.264 RESID 414 (R): -0.375 0.363 2.925 -1.074 2.181 0.095 RESID 415 (F): -3.919 -0.037 -0.212 0.294 2.137 -0.544 RESID 416 (M): -2.599 0.311 -0.265 -2.267 -0.893 -0.094 RESID 417 (K): 2.849 0.114 0.435 0.039 2.077 0.203 RESID 418 (T): 1.225 -0.017 ----- 1.198 -0.204 -0.300 RESID 419 (P): ----- 0.479 -1.061 -0.766 -0.025 ----- RESID 420 (D): -0.327 -0.101 0.122 -0.428 -0.030 -0.456 RESID 421 (E): 1.026 -0.010 0.544 -0.123 1.100 -0.049 RESID 422 (I): 1.559 -0.016 0.435 -0.216 0.686 0.387 RESID 423 (M): -0.023 0.096 -0.117 -2.139 -0.010 0.507 RESID 424 (S): 2.813 -0.146 0.603 1.289 -0.068 -0.028 RESID 425 (G): -2.316 ----- 0.104 0.212 ----- -0.008 RESID 426 (R): -1.523 -0.245 0.688 1.627 1.106 -0.129 RESID 427 (T): 0.775 -0.009 0.208 -2.791 0.296 0.145 RESID 428 (D): 1.034 -0.076 -0.243 -0.771 0.201 -0.186 RESID 429 (R): 1.022 -0.010 -0.145 -0.044 0.141 0.200 RESID 430 (L): -0.511 -0.017 -0.533 -0.389 0.370 -0.213 RESID 431 (E): 1.630 0.006 -0.407 -0.065 0.242 -0.497 RESID 432 (H): -0.405 0.004 0.028 -0.158 -1.063 0.397 RESID 433 (L): -0.036 0.079 0.771 -0.342 -0.365 -0.098 RESID 434 (E): -0.141 0.149 -0.683 -0.102 0.730 -0.476 RESID 435 (S): 1.792 0.185 0.864 -0.317 -0.117 -0.384 RESID 436 (Q): 1.138 -0.047 -0.273 0.135 -0.019 0.328 RESID 437 (V): -4.386 -0.090 0.436 -0.499 0.634 -0.913 RESID 438 (L): ----- -0.108 -0.065 0.170 1.022 ----- RESID 439 (D): -0.459 -0.115 -0.296 0.350 -0.852 -0.367 RESID 440 (E): 2.027 0.175 0.446 -1.347 0.088 -0.189 RESID 441 (Q): 6.250 -0.336 0.035 1.796 -0.248 0.826 RESID 442 (T): 0.931 0.242 -1.956 0.563 0.511 0.035 RESID 443 (Y): 3.328 0.206 0.821 1.555 3.172 -0.053 RESID 444 (Q): 4.857 0.510 0.390 -0.630 2.386 0.208 RESID 445 (E): 3.444 0.691 0.443 0.200 2.103 0.390 RESID 446 (D): -3.683 0.091 -0.496 -1.216 -0.223 0.298 RESID 447 (E): 2.014 -0.051 ----- 1.148 0.945 -0.013 RESID 448 (P): ----- -0.237 0.769 0.130 0.739 ----- RESID 449 (T): -4.099 -0.321 1.004 1.390 -0.971 -0.482 RESID 450 (I): -1.770 -0.355 -0.001 -0.108 0.880 -0.676 RESID 451 (A): -3.523 -0.063 0.260 -0.462 -0.243 -0.675 RESID 452 (S): 3.735 -0.063 ----- -0.115 -0.538 0.606 RESID 453 (P): ----- 0.112 0.476 0.197 0.224 ----- RESID 454 (V): -5.043 -0.012 ----- -0.298 1.087 -0.234 RESID 455 (G): -3.637 ----- ----- 0.174 ----- 0.405 RESID 456 (W): -2.135 -0.049 ----- 0.382 -0.982 -0.117 RESID 457 (P): ----- -0.164 -0.365 0.437 -0.151 ----- DATA CS_STAT_INFO N RMS: 2.264 ppm Count: 114 Average Difference: 0.153 +/- 2.268 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 127 Average Difference: 0.007 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.329 ppm Count: 111 Average Difference: -0.148 +/- 1.327 ppm DATA CS_STAT_INFO CA RMS: 0.919 ppm Count: 121 Average Difference: -0.118 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 117 Average Difference: -0.315 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 114 Average Difference: 0.008 +/- 0.440 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 118.883 4.724 RESID 335 (R): HA 4.382 4.382 4.564 -0.182 RESID 335 (R): CA 56.926 56.926 55.890 1.036 RESID 335 (R): H 9.161 9.161 8.481 0.680 RESID 336 (L): N 122.412 122.412 120.810 1.602 RESID 336 (L): CB 42.172 42.172 41.606 0.566 RESID 336 (L): H 8.775 8.775 7.342 1.433 RESID 337 (L): HA 3.669 3.669 4.330 -0.661 RESID 337 (L): CA 59.053 59.053 58.648 0.405 RESID 337 (L): CB 40.447 40.447 42.060 -1.613 RESID 338 (W): N 114.197 114.197 115.230 -1.033 RESID 338 (W): HA 3.747 3.747 4.586 -0.839 RESID 338 (W): CA 60.071 60.071 58.980 1.091 RESID 338 (W): CB 28.481 28.481 28.487 -0.006 RESID 338 (W): H 7.595 7.595 7.463 0.132 RESID 339 (D): HA 3.648 3.648 4.621 -0.973 RESID 339 (D): C 177.491 177.491 177.941 -0.450 RESID 339 (D): CA 56.197 56.197 57.176 -0.979 RESID 339 (D): CB 41.702 41.702 40.901 0.801 RESID 340 (Y): N 120.786 120.786 120.812 -0.026 RESID 340 (Y): HA 3.851 3.851 4.065 -0.214 RESID 340 (Y): C 177.016 177.016 177.299 -0.283 RESID 340 (Y): CA 61.921 61.921 61.349 0.572 RESID 340 (Y): CB 39.202 39.202 38.705 0.497 RESID 340 (Y): H 7.929 7.929 7.640 0.289 RESID 341 (V): N 114.828 114.828 119.159 -4.331 RESID 341 (V): HA 2.982 2.982 3.442 -0.460 RESID 341 (V): C 176.795 176.795 176.995 -0.200 RESID 341 (V): CA 66.855 66.855 66.080 0.775 RESID 341 (V): CB 31.152 31.152 31.910 -0.758 RESID 341 (V): H 8.291 8.291 8.379 -0.088 RESID 342 (Y): N 119.177 119.177 119.333 -0.156 RESID 342 (Y): HA 3.617 3.617 3.834 -0.217 RESID 342 (Y): C 178.765 178.765 176.759 2.006 RESID 342 (Y): CA 62.960 62.960 61.002 1.958 RESID 342 (Y): CB 38.232 38.232 38.282 -0.050 RESID 342 (Y): H 7.712 7.712 7.686 0.026 RESID 343 (Q): N 118.873 118.873 118.160 0.713 RESID 343 (Q): HA 3.833 3.833 3.976 -0.143 RESID 343 (Q): C 179.917 179.917 178.402 1.515 RESID 343 (Q): CA 58.821 58.821 58.133 0.688 RESID 343 (Q): CB 27.649 27.649 28.728 -1.079 RESID 343 (Q): H 8.076 8.076 7.417 0.659 RESID 344 (L): N 121.381 121.381 120.252 1.129 RESID 344 (L): HA 3.611 3.611 3.719 -0.108 RESID 344 (L): C 179.861 179.861 179.181 0.680 RESID 344 (L): CA 58.121 58.121 57.127 0.994 RESID 344 (L): CB 41.382 41.382 41.427 -0.045 RESID 344 (L): H 7.772 7.772 7.356 0.416 RESID 345 (L): N 116.801 116.801 116.942 -0.141 RESID 345 (L): HA 3.513 3.513 3.964 -0.451 RESID 345 (L): C 178.221 178.221 177.916 0.305 RESID 345 (L): CA 56.568 56.568 56.719 -0.151 RESID 345 (L): CB 41.431 41.431 41.119 0.312 RESID 345 (L): H 7.546 7.546 7.302 0.244 RESID 346 (S): N 112.511 112.511 111.410 1.101 RESID 346 (S): HA 4.542 4.542 4.494 0.048 RESID 346 (S): C 172.510 172.510 174.006 -1.496 RESID 346 (S): CA 58.891 58.891 58.829 0.062 RESID 346 (S): CB 63.993 63.993 63.770 0.223 RESID 346 (S): H 7.277 7.277 7.323 -0.046 RESID 347 (D): N 122.234 122.234 120.588 1.646 RESID 347 (D): HA 4.969 4.969 4.934 0.035 RESID 347 (D): C 175.703 175.703 176.156 -0.453 RESID 347 (D): CA 52.761 52.761 53.085 -0.324 RESID 347 (D): CB 43.427 43.427 43.730 -0.303 RESID 347 (D): H 7.353 7.353 7.512 -0.159 RESID 348 (S): N 120.139 120.139 119.617 0.522 RESID 348 (S): HA 4.371 4.371 4.317 0.054 RESID 348 (S): C 176.259 176.259 176.268 -0.009 RESID 348 (S): CA 61.131 61.131 60.107 1.024 RESID 348 (S): CB 63.177 63.177 63.175 0.002 RESID 348 (S): H 8.691 8.691 8.834 -0.143 RESID 349 (R): N 122.716 122.716 122.799 -0.083 RESID 349 (R): HA 4.114 4.114 3.868 0.246 RESID 349 (R): C 178.154 178.154 177.739 0.415 RESID 349 (R): CA 58.531 58.531 58.955 -0.424 RESID 349 (R): CB 29.794 29.794 29.694 0.100 RESID 349 (R): H 8.586 8.586 7.780 0.806 RESID 350 (Y): N 116.201 116.201 116.273 -0.072 RESID 350 (Y): HA 4.883 4.883 4.910 -0.027 RESID 350 (Y): C 177.029 177.029 176.222 0.807 RESID 350 (Y): CA 58.741 58.741 56.370 2.371 RESID 350 (Y): CB 37.642 37.642 36.438 1.204 RESID 350 (Y): H 8.291 8.291 7.432 0.859 RESID 351 (E): N 120.803 120.803 120.239 0.564 RESID 351 (E): HA 4.466 4.466 4.246 0.220 RESID 351 (E): C 176.324 176.324 177.049 -0.725 RESID 351 (E): CA 59.132 59.132 58.863 0.269 RESID 351 (E): CB 29.864 29.864 29.164 0.700 RESID 351 (E): H 7.513 7.513 7.714 -0.201 RESID 352 (N): N 114.531 114.531 114.914 -0.383 RESID 352 (N): HA 4.492 4.492 4.552 -0.060 RESID 352 (N): C 174.497 174.497 175.809 -1.312 RESID 352 (N): CA 54.122 54.122 53.468 0.654 RESID 352 (N): CB 36.935 36.935 38.550 -1.615 RESID 352 (N): H 8.649 8.649 8.285 0.364 RESID 353 (F): N 115.501 115.501 117.629 -2.128 RESID 353 (F): HA 4.751 4.751 4.696 0.055 RESID 353 (F): C 176.442 176.442 175.099 1.343 RESID 353 (F): CB 41.502 41.502 41.938 -0.436 RESID 353 (F): H 8.555 8.555 7.877 0.678 RESID 354 (I): N 120.734 120.734 117.620 3.114 RESID 354 (I): HA 5.059 5.059 5.082 -0.023 RESID 354 (I): C 179.332 179.332 173.206 6.126 RESID 354 (I): CA 59.831 59.831 60.338 -0.507 RESID 354 (I): CB 40.623 40.623 41.893 -1.270 RESID 354 (I): H 8.428 8.428 8.835 -0.407 RESID 355 (R): N 121.187 121.187 122.767 -1.580 RESID 355 (R): HA 4.904 4.904 4.872 0.032 RESID 355 (R): C 175.152 175.152 174.252 0.900 RESID 355 (R): CA 54.529 54.529 54.347 0.182 RESID 355 (R): CB 33.599 33.599 33.394 0.205 RESID 355 (R): H 8.671 8.671 8.822 -0.151 RESID 356 (W): N 122.024 122.024 122.542 -0.518 RESID 356 (W): HA 4.884 4.884 4.676 0.208 RESID 356 (W): C 176.642 176.642 176.688 -0.046 RESID 356 (W): CA 57.960 57.960 58.156 -0.196 RESID 356 (W): CB 30.634 30.634 29.809 0.825 RESID 356 (W): H 9.159 9.159 8.980 0.179 RESID 357 (E): N 125.331 125.331 122.641 2.690 RESID 357 (E): HA 4.681 4.681 4.522 0.159 RESID 357 (E): C 176.775 176.775 176.622 0.153 RESID 357 (E): CA 56.990 56.990 57.587 -0.597 RESID 357 (E): CB 31.579 31.579 31.211 0.368 RESID 357 (E): H 9.504 9.504 8.998 0.506 RESID 358 (D): N 116.213 116.213 121.311 -5.098 RESID 358 (D): HA 4.771 4.771 5.014 -0.243 RESID 358 (D): C 176.167 176.167 175.552 0.615 RESID 358 (D): CA 53.541 53.541 53.968 -0.427 RESID 358 (D): CB 41.932 41.932 41.522 0.410 RESID 358 (D): H 7.846 7.846 8.701 -0.855 RESID 359 (K): N 127.762 127.762 123.984 3.778 RESID 359 (K): HA 3.157 3.157 2.943 0.214 RESID 359 (K): C 178.776 178.776 177.701 1.075 RESID 359 (K): CA 60.229 60.229 59.443 0.786 RESID 359 (K): CB 32.734 32.734 32.059 0.675 RESID 359 (K): H 9.216 9.216 8.624 0.592 RESID 360 (E): N 119.601 119.601 117.863 1.738 RESID 360 (E): HA 3.925 3.925 4.006 -0.081 RESID 360 (E): C 178.684 178.684 177.492 1.192 RESID 360 (E): CA 59.570 59.570 59.072 0.498 RESID 360 (E): CB 29.177 29.177 29.296 -0.119 RESID 360 (E): H 8.340 8.340 8.351 -0.011 RESID 361 (S): N 113.301 113.301 113.094 0.207 RESID 361 (S): HA 4.494 4.494 4.396 0.098 RESID 361 (S): C 172.357 172.357 174.482 -2.125 RESID 361 (S): CA 58.807 58.807 59.403 -0.596 RESID 361 (S): CB 63.768 63.768 63.134 0.634 RESID 361 (S): H 7.463 7.463 8.260 -0.797 RESID 362 (K): N 115.170 115.170 113.847 1.323 RESID 362 (K): HA 3.910 3.910 4.280 -0.370 RESID 362 (K): C 175.500 175.500 175.111 0.389 RESID 362 (K): CA 57.630 57.630 56.970 0.660 RESID 362 (K): CB 29.801 29.801 29.970 -0.169 RESID 362 (K): H 7.752 7.752 7.908 -0.156 RESID 363 (I): N 118.274 118.274 121.132 -2.858 RESID 363 (I): HA 5.375 5.375 5.042 0.333 RESID 363 (I): C 177.068 177.068 175.857 1.211 RESID 363 (I): CA 60.428 60.428 60.333 0.095 RESID 363 (I): CB 40.206 40.206 37.797 2.409 RESID 363 (I): H 8.262 8.262 8.124 0.138 RESID 364 (F): N 128.285 128.285 126.579 1.706 RESID 364 (F): HA 5.566 5.566 5.312 0.254 RESID 364 (F): C 179.560 179.560 172.998 6.562 RESID 364 (F): CA 55.080 55.080 55.185 -0.105 RESID 364 (F): CB 44.097 44.097 42.644 1.453 RESID 364 (F): H 9.936 9.936 9.260 0.676 RESID 365 (R): N 120.953 120.953 123.529 -2.576 RESID 365 (R): HA 5.484 5.484 4.548 0.936 RESID 365 (R): C 176.522 176.522 174.597 1.925 RESID 365 (R): CA 53.584 53.584 53.683 -0.099 RESID 365 (R): CB 36.439 36.439 33.402 3.037 RESID 365 (R): H 9.430 9.430 9.122 0.308 RESID 366 (I): N 125.455 125.455 128.074 -2.619 RESID 366 (I): HA 4.201 4.201 3.958 0.243 RESID 366 (I): C 173.923 173.923 174.650 -0.727 RESID 366 (I): CA 63.110 63.110 62.469 0.641 RESID 366 (I): CB 37.964 37.964 37.156 0.808 RESID 366 (I): H 8.639 8.639 7.917 0.722 RESID 367 (V): N 129.251 129.251 126.238 3.013 RESID 367 (V): HA 3.674 3.674 3.839 -0.165 RESID 367 (V): C 175.948 175.948 176.168 -0.220 RESID 367 (V): CA 64.171 64.171 64.844 -0.673 RESID 367 (V): CB 32.870 32.870 32.566 0.304 RESID 367 (V): H 7.839 7.839 8.474 -0.635 RESID 368 (D): N 114.991 114.991 119.195 -4.204 RESID 368 (D): HA 5.213 5.213 5.053 0.160 RESID 368 (D): CA 50.242 50.242 50.515 -0.273 RESID 368 (D): CB 42.169 42.169 41.676 0.493 RESID 368 (D): H 7.279 7.279 8.076 -0.797 RESID 369 (P): HA 3.794 3.794 4.453 -0.659 RESID 369 (P): C 178.037 178.037 178.306 -0.269 RESID 369 (P): CA 65.619 65.619 65.860 -0.241 RESID 369 (P): CB 31.057 31.057 31.984 -0.927 RESID 370 (N): N 115.439 115.439 116.360 -0.921 RESID 370 (N): HA 4.596 4.596 4.657 -0.061 RESID 370 (N): C 178.570 178.570 177.746 0.824 RESID 370 (N): CA 56.501 56.501 56.337 0.164 RESID 370 (N): CB 38.012 38.012 37.614 0.398 RESID 370 (N): H 8.121 8.121 8.566 -0.445 RESID 371 (G): N 111.317 111.317 108.812 2.505 RESID 371 (G): C 176.090 176.090 176.628 -0.538 RESID 371 (G): CA 47.932 47.932 47.032 0.900 RESID 371 (G): H 8.622 8.622 8.954 -0.332 RESID 372 (L): N 122.892 122.892 123.918 -1.026 RESID 372 (L): HA 4.031 4.031 4.234 -0.203 RESID 372 (L): C 177.766 177.766 178.853 -1.087 RESID 372 (L): CA 57.830 57.830 57.815 0.015 RESID 372 (L): CB 42.132 42.132 41.319 0.813 RESID 372 (L): H 8.881 8.881 8.673 0.208 RESID 373 (A): N 120.112 120.112 121.375 -1.263 RESID 373 (A): HA 4.458 4.458 4.138 0.320 RESID 373 (A): C 179.093 179.093 180.096 -1.003 RESID 373 (A): CA 55.451 55.451 55.165 0.286 RESID 373 (A): CB 18.324 18.324 18.479 -0.155 RESID 373 (A): H 8.072 8.072 8.759 -0.687 RESID 374 (R): N 117.916 117.916 119.159 -1.243 RESID 374 (R): HA 4.093 4.093 4.139 -0.046 RESID 374 (R): C 179.473 179.473 179.056 0.417 RESID 374 (R): CA 59.372 59.372 59.611 -0.239 RESID 374 (R): CB 30.114 30.114 30.240 -0.126 RESID 374 (R): H 7.769 7.769 7.852 -0.083 RESID 375 (L): N 121.489 121.489 120.967 0.522 RESID 375 (L): HA 4.007 4.007 4.013 -0.006 RESID 375 (L): C 180.049 180.049 179.038 1.011 RESID 375 (L): CA 58.390 58.390 58.069 0.321 RESID 375 (L): CB 41.552 41.552 41.727 -0.176 RESID 375 (L): H 7.903 7.903 8.466 -0.563 RESID 376 (W): N 121.466 121.466 121.013 0.453 RESID 376 (W): HA 4.089 4.089 3.803 0.286 RESID 376 (W): C 177.939 177.939 178.300 -0.361 RESID 376 (W): CA 60.022 60.022 60.731 -0.709 RESID 376 (W): CB 28.817 28.817 29.035 -0.218 RESID 376 (W): H 8.633 8.633 8.898 -0.265 RESID 377 (G): N 105.142 105.142 106.444 -1.302 RESID 377 (G): C 176.128 176.128 175.882 0.246 RESID 377 (G): CA 48.035 48.035 47.006 1.029 RESID 377 (G): H 8.828 8.828 8.593 0.235 RESID 378 (N): N 120.327 120.327 120.545 -0.218 RESID 378 (N): HA 4.402 4.402 4.339 0.063 RESID 378 (N): C 178.625 178.625 176.571 2.054 RESID 378 (N): CA 56.231 56.231 55.591 0.640 RESID 378 (N): CB 38.132 38.132 38.334 -0.202 RESID 378 (N): H 8.212 8.212 8.085 0.127 RESID 379 (H): N 121.871 121.871 117.956 3.915 RESID 379 (H): HA 4.205 4.205 4.258 -0.053 RESID 379 (H): C 176.086 176.086 176.471 -0.385 RESID 379 (H): CA 59.390 59.390 58.271 1.119 RESID 379 (H): CB 29.564 29.564 29.817 -0.254 RESID 379 (H): H 8.094 8.094 7.327 0.767 RESID 380 (K): N 115.181 115.181 116.312 -1.131 RESID 380 (K): HA 3.911 3.911 4.172 -0.261 RESID 380 (K): C 175.348 175.348 175.296 0.052 RESID 380 (K): CA 53.632 53.632 54.489 -0.857 RESID 380 (K): CB 30.742 30.742 31.346 -0.604 RESID 380 (K): H 7.482 7.482 7.516 -0.034 RESID 381 (N): N 116.362 116.362 113.014 3.348 RESID 381 (N): HA 4.259 4.259 4.227 0.032 RESID 381 (N): C 174.400 174.400 174.016 0.384 RESID 381 (N): CA 54.312 54.312 54.306 0.006 RESID 381 (N): CB 37.272 37.272 36.746 0.526 RESID 381 (N): H 7.753 7.753 7.738 0.015 RESID 382 (R): N 117.723 117.723 118.960 -1.237 RESID 382 (R): HA 4.658 4.658 4.586 0.072 RESID 382 (R): C 176.209 176.209 176.236 -0.027 RESID 382 (R): CA 53.668 53.668 53.505 0.162 RESID 382 (R): CB 32.212 32.212 31.626 0.586 RESID 382 (R): H 8.476 8.476 8.093 0.383 RESID 383 (T): N 114.109 114.109 117.181 -3.072 RESID 383 (T): HA 4.221 4.221 4.251 -0.030 RESID 383 (T): C 174.644 174.644 175.308 -0.664 RESID 383 (T): CA 62.187 62.187 63.599 -1.412 RESID 383 (T): CB 69.710 69.710 68.818 0.892 RESID 383 (T): H 8.333 8.333 8.453 -0.120 RESID 384 (N): N 118.768 118.768 120.104 -1.336 RESID 384 (N): HA 4.609 4.609 4.787 -0.178 RESID 384 (N): C 174.975 174.975 174.543 0.432 RESID 384 (N): CA 53.193 53.193 52.205 0.988 RESID 384 (N): CB 37.632 37.632 36.505 1.127 RESID 384 (N): H 8.521 8.521 8.562 -0.041 RESID 385 (M): N 119.621 119.621 121.151 -1.530 RESID 385 (M): HA 4.566 4.566 4.405 0.161 RESID 385 (M): C 175.078 175.078 175.331 -0.253 RESID 385 (M): CA 55.298 55.298 56.295 -0.997 RESID 385 (M): CB 31.244 31.244 33.592 -2.348 RESID 385 (M): H 8.162 8.162 7.720 0.442 RESID 386 (T): N 113.114 113.114 120.738 -7.624 RESID 386 (T): HA 4.824 4.824 4.892 -0.068 RESID 386 (T): C 175.549 175.549 175.365 0.184 RESID 386 (T): CA 59.060 59.060 60.920 -1.860 RESID 386 (T): CB 72.290 72.290 71.790 0.500 RESID 386 (T): H 7.031 7.031 7.987 -0.956 RESID 387 (Y): N 123.401 123.401 126.092 -2.691 RESID 387 (Y): HA 4.134 4.134 4.206 -0.072 RESID 387 (Y): C 177.304 177.304 177.154 0.150 RESID 387 (Y): CA 62.300 62.300 63.206 -0.907 RESID 387 (Y): CB 37.359 37.359 38.763 -1.404 RESID 387 (Y): H 9.691 9.691 9.182 0.509 RESID 388 (E): N 120.999 120.999 117.914 3.085 RESID 388 (E): HA 3.823 3.823 4.137 -0.314 RESID 388 (E): C 179.213 179.213 179.192 0.021 RESID 388 (E): CA 60.477 60.477 59.920 0.557 RESID 388 (E): CB 28.895 28.895 28.641 0.254 RESID 388 (E): H 8.838 8.838 9.224 -0.386 RESID 389 (K): N 118.962 118.962 118.892 0.070 RESID 389 (K): HA 3.939 3.939 4.209 -0.270 RESID 389 (K): C 178.797 178.797 178.835 -0.038 RESID 389 (K): CA 60.065 60.065 58.703 1.362 RESID 389 (K): CB 33.378 33.378 32.670 0.708 RESID 389 (K): H 7.506 7.506 7.990 -0.484 RESID 390 (M): N 120.087 120.087 120.106 -0.019 RESID 390 (M): HA 3.869 3.869 4.270 -0.401 RESID 390 (M): C 178.146 178.146 177.232 0.914 RESID 390 (M): CA 59.776 59.776 58.303 1.472 RESID 390 (M): CB 33.462 33.462 32.817 0.645 RESID 390 (M): H 8.051 8.051 8.147 -0.096 RESID 391 (S): N 114.537 114.537 115.211 -0.674 RESID 391 (S): HA 3.786 3.786 3.910 -0.124 RESID 391 (S): C 176.380 176.380 176.156 0.224 RESID 391 (S): CA 61.600 61.600 61.397 0.203 RESID 391 (S): CB 62.251 62.251 62.712 -0.461 RESID 391 (S): H 8.853 8.853 8.638 0.215 RESID 392 (R): N 122.214 122.214 121.427 0.787 RESID 392 (R): HA 3.928 3.928 4.090 -0.162 RESID 392 (R): C 178.732 178.732 178.220 0.512 RESID 392 (R): CA 59.490 59.490 58.504 0.986 RESID 392 (R): CB 30.207 30.207 29.471 0.736 RESID 392 (R): H 7.471 7.471 7.455 0.016 RESID 393 (A): N 121.091 121.091 121.503 -0.412 RESID 393 (A): HA 4.162 4.162 4.202 -0.040 RESID 393 (A): C 179.699 179.699 179.376 0.323 RESID 393 (A): CA 54.722 54.722 54.403 0.319 RESID 393 (A): CB 18.154 18.154 18.375 -0.221 RESID 393 (A): H 7.376 7.376 7.460 -0.084 RESID 394 (L): N 117.568 117.568 118.927 -1.359 RESID 394 (L): HA 3.777 3.777 3.089 0.688 RESID 394 (L): C 178.085 178.085 178.602 -0.517 RESID 394 (L): CA 58.075 58.075 56.833 1.242 RESID 394 (L): CB 41.052 41.052 41.173 -0.121 RESID 394 (L): H 7.853 7.853 7.121 0.732 RESID 395 (R): N 116.111 116.111 118.690 -2.579 RESID 395 (R): HA 3.529 3.529 4.133 -0.604 RESID 395 (R): C 179.519 179.519 178.783 0.736 RESID 395 (R): CA 59.133 59.133 58.851 0.282 RESID 395 (R): CB 30.004 30.004 29.504 0.500 RESID 395 (R): H 7.521 7.521 8.272 -0.751 RESID 396 (H): N 118.081 118.081 117.816 0.265 RESID 396 (H): HA 4.436 4.436 4.493 -0.057 RESID 396 (H): C 177.826 177.826 177.894 -0.068 RESID 396 (H): CA 59.063 59.063 59.926 -0.863 RESID 396 (H): CB 30.154 30.154 30.235 -0.081 RESID 396 (H): H 7.241 7.241 7.697 -0.456 RESID 397 (Y): N 116.301 116.301 118.431 -2.130 RESID 397 (Y): HA 4.128 4.128 4.182 -0.054 RESID 397 (Y): C 179.075 179.075 177.954 1.121 RESID 397 (Y): CA 61.525 61.525 59.377 2.148 RESID 397 (Y): CB 37.522 37.522 36.715 0.807 RESID 397 (Y): H 7.532 7.532 7.732 -0.200 RESID 398 (Y): N 121.389 121.389 117.658 3.731 RESID 398 (Y): HA 5.474 5.474 4.756 0.718 RESID 398 (Y): C 172.285 172.285 178.136 -5.851 RESID 398 (Y): CA 57.651 57.651 60.313 -2.662 RESID 398 (Y): CB 37.055 37.055 37.846 -0.791 RESID 398 (Y): H 8.061 8.061 7.886 0.175 RESID 399 (K): N 121.098 121.098 118.209 2.889 RESID 399 (K): HA 4.125 4.125 4.273 -0.148 RESID 399 (K): C 178.122 178.122 177.880 0.242 RESID 399 (K): CA 58.801 58.801 57.155 1.646 RESID 399 (K): CB 32.242 32.242 32.388 -0.146 RESID 399 (K): H 7.799 7.799 7.931 -0.132 RESID 400 (L): N 116.117 116.117 118.815 -2.698 RESID 400 (L): HA 4.312 4.312 4.275 0.037 RESID 400 (L): C 175.903 175.903 176.182 -0.279 RESID 400 (L): CA 54.642 54.642 54.967 -0.325 RESID 400 (L): CB 42.796 42.796 41.218 1.579 RESID 400 (L): H 7.257 7.257 8.420 -1.163 RESID 401 (N): N 115.181 115.181 112.852 2.329 RESID 401 (N): HA 4.368 4.368 4.355 0.013 RESID 401 (N): C 173.597 173.597 175.465 -1.868 RESID 401 (N): CA 54.622 54.622 54.239 0.383 RESID 401 (N): CB 37.252 37.252 35.822 1.430 RESID 401 (N): H 8.061 8.061 8.293 -0.232 RESID 402 (I): N 114.031 114.031 117.141 -3.110 RESID 402 (I): HA 4.128 4.128 3.974 0.154 RESID 402 (I): C 176.467 176.467 175.365 1.102 RESID 402 (I): CA 63.720 63.720 63.834 -0.114 RESID 402 (I): CB 40.491 40.491 39.118 1.373 RESID 402 (I): H 8.104 8.104 8.264 -0.160 RESID 403 (I): N 116.973 116.973 117.055 -0.082 RESID 403 (I): HA 5.014 5.014 5.275 -0.261 RESID 403 (I): C 174.039 174.039 173.853 0.186 RESID 403 (I): CA 59.357 59.357 59.336 0.021 RESID 403 (I): CB 43.362 43.362 41.961 1.401 RESID 403 (I): H 7.099 7.099 7.459 -0.360 RESID 404 (R): N 123.639 123.639 125.227 -1.588 RESID 404 (R): HA 4.771 4.771 5.069 -0.298 RESID 404 (R): C 174.917 174.917 174.014 0.903 RESID 404 (R): CA 54.261 54.261 54.310 -0.049 RESID 404 (R): CB 34.689 34.689 34.010 0.679 RESID 404 (R): H 8.983 8.983 8.286 0.697 RESID 405 (K): N 125.665 125.665 121.732 3.933 RESID 405 (K): HA 4.071 4.071 4.798 -0.727 RESID 405 (K): C 176.525 176.525 176.207 0.318 RESID 405 (K): CA 56.470 56.470 55.788 0.682 RESID 405 (K): CB 32.649 32.649 33.183 -0.534 RESID 405 (K): H 8.263 8.263 8.509 -0.246 RESID 406 (E): N 128.072 128.072 125.033 3.039 RESID 406 (E): HA 4.432 4.432 4.416 0.016 RESID 406 (E): CA 53.747 53.747 54.038 -0.291 RESID 406 (E): CB 29.914 29.914 29.288 0.626 RESID 406 (E): H 8.024 8.024 8.691 -0.667 RESID 407 (P): HA 4.282 4.282 4.247 0.035 RESID 407 (P): C 177.719 177.719 177.492 0.227 RESID 407 (P): CA 63.407 63.407 63.885 -0.478 RESID 407 (P): CB 32.184 32.184 31.097 1.087 RESID 408 (G): N 109.716 109.716 113.746 -4.030 RESID 408 (G): C 174.053 174.053 173.862 0.191 RESID 408 (G): CA 45.519 45.519 44.670 0.849 RESID 408 (G): H 8.531 8.531 8.748 -0.217 RESID 409 (Q): N 116.964 116.964 119.647 -2.683 RESID 409 (Q): HA 4.488 4.488 4.560 -0.072 RESID 409 (Q): C 175.390 175.390 175.293 0.097 RESID 409 (Q): CA 54.359 54.359 54.695 -0.336 RESID 409 (Q): CB 31.202 31.202 31.014 0.188 RESID 409 (Q): H 7.559 7.559 7.615 -0.056 RESID 410 (R): N 120.457 120.457 121.470 -1.013 RESID 410 (R): HA 4.262 4.262 4.140 0.122 RESID 410 (R): C 176.270 176.270 177.100 -0.830 RESID 410 (R): CA 56.821 56.821 56.929 -0.108 RESID 410 (R): CB 31.502 31.502 29.747 1.755 RESID 410 (R): H 8.251 8.251 8.459 -0.208 RESID 411 (L): N 119.348 119.348 121.142 -1.794 RESID 411 (L): HA 4.023 4.023 4.418 -0.395 RESID 411 (L): C 173.279 173.279 175.640 -2.361 RESID 411 (L): CA 55.030 55.030 53.669 1.361 RESID 411 (L): CB 40.335 40.335 41.259 -0.924 RESID 411 (L): H 8.435 8.435 8.065 0.370 RESID 412 (L): N 119.070 119.070 121.898 -2.828 RESID 412 (L): HA 5.013 5.013 4.260 0.753 RESID 412 (L): C 175.361 175.361 175.728 -0.367 RESID 412 (L): CA 53.212 53.212 54.242 -1.030 RESID 412 (L): CB 45.471 45.471 41.120 4.351 RESID 412 (L): H 6.751 6.751 7.465 -0.714 RESID 413 (F): N 122.184 122.184 125.060 -2.876 RESID 413 (F): HA 4.865 4.865 5.534 -0.669 RESID 413 (F): C 172.849 172.849 174.743 -1.894 RESID 413 (F): CA 55.921 55.921 54.270 1.651 RESID 413 (F): CB 44.569 44.569 42.588 1.981 RESID 413 (F): H 8.661 8.661 8.909 -0.248 RESID 414 (R): N 119.461 119.461 119.935 -0.474 RESID 414 (R): HA 5.581 5.581 5.279 0.302 RESID 414 (R): C 177.641 177.641 174.986 2.655 RESID 414 (R): CA 54.239 54.239 55.126 -0.887 RESID 414 (R): CB 36.198 36.198 33.991 2.207 RESID 414 (R): H 9.098 9.098 9.005 0.093 RESID 415 (F): N 124.274 124.274 127.945 -3.671 RESID 415 (F): HA 5.027 5.027 5.022 0.005 RESID 415 (F): C 176.117 176.117 176.252 -0.135 RESID 415 (F): CA 59.657 59.657 59.369 0.288 RESID 415 (F): CB 40.819 40.819 38.084 2.735 RESID 415 (F): H 8.928 8.928 9.560 -0.632 RESID 416 (M): N 121.081 121.081 122.093 -1.012 RESID 416 (M): HA 4.656 4.656 4.255 0.401 RESID 416 (M): C 176.444 176.444 176.419 0.025 RESID 416 (M): CA 54.681 54.681 58.049 -3.368 RESID 416 (M): CB 31.698 31.698 32.949 -1.251 RESID 416 (M): H 8.676 8.676 8.437 0.239 RESID 417 (K): N 117.772 117.772 113.715 4.057 RESID 417 (K): HA 4.899 4.899 4.768 0.131 RESID 417 (K): C 175.621 175.621 175.130 0.491 RESID 417 (K): CA 54.522 54.522 54.538 -0.017 RESID 417 (K): CB 37.905 37.905 35.664 2.241 RESID 417 (K): H 7.624 7.624 7.404 0.220 RESID 418 (T): N 112.426 112.426 111.423 1.003 RESID 418 (T): HA 4.372 4.372 4.463 -0.091 RESID 418 (T): CA 59.786 59.786 58.141 1.645 RESID 418 (T): CB 68.040 68.040 68.728 -0.688 RESID 418 (T): H 8.787 8.787 9.158 -0.371 RESID 419 (P): HA 3.654 3.654 3.019 0.635 RESID 419 (P): C 177.412 177.412 178.568 -1.156 RESID 419 (P): CA 65.712 65.712 66.683 -0.971 RESID 419 (P): CB 31.762 31.762 31.540 0.222 RESID 420 (D): N 114.221 114.221 114.603 -0.382 RESID 420 (D): HA 4.224 4.224 4.294 -0.070 RESID 420 (D): C 178.341 178.341 178.206 0.135 RESID 420 (D): CA 56.657 56.657 57.147 -0.490 RESID 420 (D): CB 40.642 40.642 40.500 0.142 RESID 420 (D): H 7.958 7.958 8.512 -0.554 RESID 421 (E): N 119.443 119.443 117.883 1.560 RESID 421 (E): HA 4.006 4.006 4.048 -0.042 RESID 421 (E): C 179.238 179.238 177.652 1.586 RESID 421 (E): CA 58.458 58.458 58.211 0.247 RESID 421 (E): CB 30.774 30.774 29.785 0.989 RESID 421 (E): H 7.628 7.628 7.476 0.152 RESID 422 (I): N 120.617 120.617 118.086 2.531 RESID 422 (I): HA 3.589 3.589 3.537 0.052 RESID 422 (I): C 178.124 178.124 177.814 0.310 RESID 422 (I): CA 63.878 63.878 64.201 -0.323 RESID 422 (I): CB 38.142 38.142 37.771 0.371 RESID 422 (I): H 7.896 7.896 7.684 0.212 RESID 423 (M): N 117.857 117.857 118.127 -0.270 RESID 423 (M): HA 4.365 4.365 4.250 0.115 RESID 423 (M): C 177.009 177.009 177.308 -0.299 RESID 423 (M): CA 56.527 56.527 58.600 -2.073 RESID 423 (M): CB 32.617 32.617 32.664 -0.048 RESID 423 (M): H 8.161 8.161 8.185 -0.024 RESID 424 (S): N 114.591 114.591 112.851 1.740 RESID 424 (S): HA 4.406 4.406 4.384 0.022 RESID 424 (S): C 175.262 175.262 174.431 0.831 RESID 424 (S): CA 59.482 59.482 58.894 0.588 RESID 424 (S): CB 63.466 63.466 63.274 0.192 RESID 424 (S): H 7.744 7.744 7.982 -0.238 RESID 425 (G): N 109.590 109.590 108.900 0.690 RESID 425 (G): C 174.197 174.197 173.088 1.109 RESID 425 (G): CA 45.122 45.122 45.350 -0.228 RESID 425 (G): H 7.970 7.970 7.967 0.003 RESID 426 (R): N 119.792 119.792 123.148 -3.356 RESID 426 (R): HA 4.567 4.567 4.834 -0.267 RESID 426 (R): C 177.866 177.866 177.356 0.510 RESID 426 (R): CA 55.757 55.757 54.514 1.243 RESID 426 (R): CB 30.059 30.059 28.118 1.941 RESID 426 (R): H 8.144 8.144 8.509 -0.365 RESID 427 (T): N 114.770 114.770 112.945 1.825 RESID 427 (T): HA 4.221 4.221 4.350 -0.129 RESID 427 (T): C 175.449 175.449 175.610 -0.161 RESID 427 (T): CA 63.411 63.411 64.657 -1.246 RESID 427 (T): CB 69.080 69.080 69.634 -0.554 RESID 427 (T): H 8.427 8.427 8.031 0.396 RESID 428 (D): N 122.017 122.017 122.278 -0.261 RESID 428 (D): HA 4.404 4.404 4.291 0.113 RESID 428 (D): C 178.042 178.042 178.361 -0.319 RESID 428 (D): CA 56.438 56.438 57.286 -0.848 RESID 428 (D): CB 40.012 40.012 40.166 -0.154 RESID 428 (D): H 8.659 8.659 8.632 0.027 RESID 429 (R): N 120.083 120.083 118.908 1.175 RESID 429 (R): HA 4.190 4.190 4.129 0.061 RESID 429 (R): C 178.236 178.236 178.579 -0.343 RESID 429 (R): CA 58.307 58.307 58.970 -0.663 RESID 429 (R): CB 30.073 30.073 30.129 -0.056 RESID 429 (R): H 8.011 8.011 8.408 -0.397 RESID 430 (L): N 119.784 119.784 119.931 -0.147 RESID 430 (L): HA 4.048 4.048 4.053 -0.005 RESID 430 (L): C 178.209 178.209 178.775 -0.566 RESID 430 (L): CA 57.535 57.535 57.704 -0.169 RESID 430 (L): CB 42.218 42.218 41.829 0.389 RESID 430 (L): H 7.667 7.667 7.488 0.179 RESID 431 (E): N 119.434 119.434 118.269 1.165 RESID 431 (E): HA 3.962 3.962 4.013 -0.051 RESID 431 (E): C 178.773 178.773 178.961 -0.188 RESID 431 (E): CA 59.470 59.470 59.511 -0.041 RESID 431 (E): CB 29.667 29.667 29.599 0.068 RESID 431 (E): H 8.339 8.339 8.734 -0.395 RESID 432 (H): N 118.026 118.026 118.066 -0.040 RESID 432 (H): HA 4.463 4.463 4.490 -0.027 RESID 432 (H): C 177.322 177.322 177.394 -0.072 RESID 432 (H): CA 58.432 58.432 58.610 -0.178 RESID 432 (H): CB 29.237 29.237 30.481 -1.244 RESID 432 (H): H 7.995 7.995 7.693 0.302 RESID 433 (L): N 120.785 120.785 121.685 -0.900 RESID 433 (L): HA 3.971 3.971 4.173 -0.202 RESID 433 (L): C 179.014 179.014 178.422 0.592 RESID 433 (L): CA 57.570 57.570 57.187 0.383 RESID 433 (L): CB 41.606 41.606 41.280 0.326 RESID 433 (L): H 8.077 8.077 8.115 -0.038 RESID 434 (E): N 119.107 119.107 119.265 -0.158 RESID 434 (E): HA 4.025 4.025 3.943 0.082 RESID 434 (E): C 178.187 178.187 179.031 -0.844 RESID 434 (E): CA 60.221 60.221 60.000 0.221 RESID 434 (E): CB 30.104 30.104 29.306 0.798 RESID 434 (E): H 8.443 8.443 8.389 0.054 RESID 435 (S): N 114.129 114.129 112.769 1.360 RESID 435 (S): HA 4.204 4.204 4.176 0.028 RESID 435 (S): C 175.924 175.924 175.804 0.120 RESID 435 (S): CA 61.303 61.303 60.562 0.741 RESID 435 (S): CB 63.070 63.070 63.004 0.066 RESID 435 (S): H 8.041 8.041 8.057 -0.016 RESID 436 (Q): N 120.201 120.201 120.793 -0.592 RESID 436 (Q): HA 4.124 4.124 4.146 -0.022 RESID 436 (Q): C 178.242 178.242 177.893 0.349 RESID 436 (Q): CA 58.242 58.242 58.229 0.013 RESID 436 (Q): CB 29.001 29.001 29.353 -0.352 RESID 436 (Q): H 7.823 7.823 7.786 0.037 RESID 437 (V): N 117.503 117.503 119.894 -2.391 RESID 437 (V): HA 3.955 3.955 4.091 -0.136 RESID 437 (V): C 177.462 177.462 177.055 0.407 RESID 437 (V): CA 64.414 64.414 65.512 -1.098 RESID 437 (V): CB 32.192 32.192 31.917 0.275 RESID 437 (V): H 7.711 7.711 8.519 -0.808 RESID 438 (L): HA 4.072 4.072 4.215 -0.143 RESID 438 (L): C 177.614 177.614 176.713 0.901 RESID 438 (L): CA 56.521 56.521 55.547 0.974 RESID 438 (L): CB 42.149 42.149 41.522 0.627 RESID 439 (D): N 118.500 118.500 117.968 0.532 RESID 439 (D): HA 4.685 4.685 4.682 0.003 RESID 439 (D): C 176.372 176.372 177.930 -1.558 RESID 439 (D): CA 54.653 54.653 54.487 0.166 RESID 439 (D): CB 41.425 41.425 41.892 -0.467 RESID 439 (D): H 7.872 7.872 7.895 -0.023 RESID 440 (E): N 120.701 120.701 119.600 1.101 RESID 440 (E): HA 4.188 4.188 3.978 0.210 RESID 440 (E): C 176.739 176.739 176.939 -0.200 RESID 440 (E): CA 57.310 57.310 58.908 -1.598 RESID 440 (E): CB 30.091 30.091 29.844 0.247 RESID 440 (E): H 7.929 7.929 8.351 -0.422 RESID 441 (Q): N 120.829 120.829 116.493 4.336 RESID 441 (Q): HA 4.341 4.341 4.462 -0.121 RESID 441 (Q): C 176.214 176.214 176.463 -0.249 RESID 441 (Q): CA 56.103 56.103 54.975 1.128 RESID 441 (Q): CB 29.607 29.607 28.727 0.880 RESID 441 (Q): H 8.434 8.434 7.945 0.489 RESID 442 (T): N 114.861 114.861 120.826 -5.965 RESID 442 (T): HA 4.258 4.258 4.159 0.099 RESID 442 (T): C 174.095 174.095 175.475 -1.380 RESID 442 (T): CA 62.140 62.140 65.456 -3.316 RESID 442 (T): CB 69.870 69.870 69.239 0.631 RESID 442 (T): H 8.038 8.038 8.562 -0.524 RESID 443 (Y): N 122.709 122.709 117.626 5.083 RESID 443 (Y): HA 4.552 4.552 4.628 -0.076 RESID 443 (Y): C 175.303 175.303 174.915 0.388 RESID 443 (Y): CA 57.921 57.921 55.944 1.977 RESID 443 (Y): CB 38.982 38.982 36.418 2.564 RESID 443 (Y): H 8.171 8.171 7.376 0.795 RESID 444 (Q): N 122.768 122.768 116.599 6.169 RESID 444 (Q): HA 4.284 4.284 3.785 0.499 RESID 444 (Q): C 175.372 175.372 174.763 0.609 RESID 444 (Q): CA 55.543 55.543 56.268 -0.725 RESID 444 (Q): CB 29.894 29.894 26.774 3.120 RESID 444 (Q): H 8.202 8.202 7.751 0.451 RESID 445 (E): N 122.370 122.370 118.132 4.238 RESID 445 (E): HA 4.225 4.225 3.170 1.055 RESID 445 (E): C 176.058 176.058 175.780 0.278 RESID 445 (E): CA 56.612 56.612 56.592 0.020 RESID 445 (E): CB 30.517 30.517 29.252 1.265 RESID 445 (E): H 8.371 8.371 7.746 0.625 RESID 446 (D): N 121.090 121.090 125.065 -3.975 RESID 446 (D): HA 4.595 4.595 4.531 0.064 RESID 446 (D): C 175.872 175.872 176.270 -0.398 RESID 446 (D): CA 54.382 54.382 55.560 -1.178 RESID 446 (D): CB 41.402 41.402 41.591 -0.189 RESID 446 (D): H 8.336 8.336 8.493 -0.157 RESID 447 (E): N 121.977 121.977 119.868 2.109 RESID 447 (E): HA 4.575 4.575 4.485 0.090 RESID 447 (E): CA 54.442 54.442 54.449 -0.007 RESID 447 (E): CB 30.254 30.254 29.108 1.146 RESID 447 (E): H 8.194 8.194 8.397 -0.203 RESID 448 (P): HA 4.461 4.461 4.348 0.113 RESID 448 (P): C 177.160 177.160 176.692 0.468 RESID 448 (P): CA 63.371 63.371 63.054 0.317 RESID 448 (P): CB 32.302 32.302 29.891 2.411 RESID 449 (T): N 114.788 114.788 115.774 -0.986 RESID 449 (T): HA 4.292 4.292 4.137 0.155 RESID 449 (T): C 174.664 174.664 174.229 0.435 RESID 449 (T): CA 62.117 62.117 63.665 -1.548 RESID 449 (T): CB 69.861 69.861 69.424 0.437 RESID 449 (T): H 8.235 8.235 8.540 -0.305 RESID 450 (I): N 123.074 123.074 123.433 -0.359 RESID 450 (I): HA 4.169 4.169 3.945 0.224 RESID 450 (I): C 175.683 175.683 176.380 -0.697 RESID 450 (I): CA 60.987 60.987 61.247 -0.260 RESID 450 (I): CB 38.983 38.983 35.647 3.337 RESID 450 (I): H 8.043 8.043 8.711 -0.668 RESID 451 (A): N 128.011 128.011 128.910 -0.899 RESID 451 (A): HA 4.332 4.332 4.291 0.041 RESID 451 (A): C 177.333 177.333 176.183 1.150 RESID 451 (A): CA 52.364 52.364 52.602 -0.238 RESID 451 (A): CB 19.534 19.534 19.589 -0.055 RESID 451 (A): H 8.277 8.277 8.229 0.048 RESID 452 (S): N 116.575 116.575 111.859 4.716 RESID 452 (S): HA 4.672 4.672 4.615 0.057 RESID 452 (S): CA 56.230 56.230 56.828 -0.598 RESID 452 (S): CB 63.460 63.460 64.156 -0.696 RESID 452 (S): H 8.161 8.161 7.396 0.765 RESID 453 (P): HA 4.395 4.395 4.347 0.048 RESID 453 (P): C 176.993 176.993 175.990 1.003 RESID 453 (P): CA 63.303 63.303 63.269 0.034 RESID 453 (P): CB 32.149 32.149 30.563 1.586 RESID 454 (V): N 119.733 119.733 122.159 -2.426 RESID 454 (V): HA 4.010 4.010 3.704 0.306 RESID 454 (V): CA 62.674 62.674 64.008 -1.334 RESID 454 (V): CB 32.669 32.669 31.940 0.729 RESID 454 (V): H 8.058 8.058 8.308 -0.250 RESID 455 (G): N 111.901 111.901 105.833 6.068 RESID 455 (G): CA 45.152 45.152 44.965 0.187 RESID 455 (G): H 8.255 8.255 7.364 0.891 RESID 456 (W): N 122.405 122.405 124.805 -2.400 RESID 456 (W): HA 4.929 4.929 4.866 0.063 RESID 456 (W): CA 55.029 55.029 54.825 0.204 RESID 456 (W): CB 29.383 29.383 28.900 0.483 RESID 456 (W): H 7.906 7.906 7.928 -0.022 RESID 457 (P): HA 4.429 4.429 4.618 -0.189 RESID 457 (P): C 175.951 175.951 176.095 -0.144 RESID 457 (P): CA 63.558 63.558 62.638 0.920 RESID 457 (P): CB 31.932 31.932 32.065 -0.133 N HA C CA CB H RESID 336 (L): 1.602 ----- ----- ----- 0.566 1.433 RESID 337 (L): ----- -0.661 ----- 0.405 -1.613 ----- RESID 338 (W): -1.033 -0.839 ----- 1.091 -0.006 0.132 RESID 339 (D): ----- -0.973 -0.450 -0.979 0.801 ----- RESID 340 (Y): -0.026 -0.214 -0.283 0.572 0.497 0.289 RESID 341 (V): -4.331 -0.460 -0.200 0.775 -0.758 -0.088 RESID 342 (Y): -0.156 -0.217 2.006 1.958 -0.050 0.026 RESID 343 (Q): 0.713 -0.143 1.515 0.688 -1.079 0.659 RESID 344 (L): 1.129 -0.108 0.680 0.994 -0.045 0.416 RESID 345 (L): -0.141 -0.451 0.305 -0.151 0.312 0.244 RESID 346 (S): 1.101 0.048 -1.496 0.062 0.223 -0.046 RESID 347 (D): 1.646 0.035 -0.453 -0.324 -0.303 -0.159 RESID 348 (S): 0.522 0.054 -0.009 1.024 0.002 -0.143 RESID 349 (R): -0.083 0.246 0.415 -0.424 0.100 0.806 RESID 350 (Y): -0.072 -0.027 0.807 2.371 1.204 0.859 RESID 351 (E): 0.564 0.220 -0.725 0.269 0.700 -0.201 RESID 352 (N): -0.383 -0.060 -1.312 0.654 -1.615 0.364 RESID 353 (F): -2.128 0.055 1.343 ----- -0.436 0.678 RESID 354 (I): 3.114 -0.023 6.126 -0.507 -1.270 -0.407 RESID 355 (R): -1.580 0.032 0.900 0.182 0.205 -0.151 RESID 356 (W): -0.518 0.208 -0.046 -0.196 0.825 0.179 RESID 357 (E): 2.690 0.159 0.153 -0.597 0.368 0.506 RESID 358 (D): -5.098 -0.243 0.615 -0.427 0.410 -0.855 RESID 359 (K): 3.778 0.214 1.075 0.786 0.675 0.592 RESID 360 (E): 1.738 -0.081 1.192 0.498 -0.119 -0.011 RESID 361 (S): 0.207 0.098 -2.125 -0.596 0.634 -0.797 RESID 362 (K): 1.323 -0.370 0.389 0.660 -0.169 -0.156 RESID 363 (I): -2.858 0.333 1.211 0.095 2.409 0.138 RESID 364 (F): 1.706 0.254 6.562 -0.105 1.453 0.676 RESID 365 (R): -2.576 0.936 1.925 -0.099 3.037 0.308 RESID 366 (I): -2.619 0.243 -0.727 0.641 0.808 0.722 RESID 367 (V): 3.013 -0.165 -0.220 -0.673 0.304 -0.635 RESID 368 (D): -4.204 0.160 ----- -0.273 0.493 -0.797 RESID 369 (P): ----- -0.659 -0.269 -0.241 -0.927 ----- RESID 370 (N): -0.921 -0.061 0.824 0.164 0.398 -0.445 RESID 371 (G): 2.505 ----- -0.538 0.900 ----- -0.332 RESID 372 (L): -1.026 -0.203 -1.087 0.015 0.813 0.208 RESID 373 (A): -1.263 0.320 -1.003 0.286 -0.155 -0.687 RESID 374 (R): -1.243 -0.046 0.417 -0.239 -0.126 -0.083 RESID 375 (L): 0.522 -0.006 1.011 0.321 -0.176 -0.563 RESID 376 (W): 0.453 0.286 -0.361 -0.709 -0.218 -0.265 RESID 377 (G): -1.302 ----- 0.246 1.029 ----- 0.235 RESID 378 (N): -0.218 0.063 2.054 0.640 -0.202 0.127 RESID 379 (H): 3.915 -0.053 -0.385 1.119 -0.254 0.767 RESID 380 (K): -1.131 -0.261 0.052 -0.857 -0.604 -0.034 RESID 381 (N): 3.348 0.032 0.384 0.006 0.526 0.015 RESID 382 (R): -1.237 0.072 -0.027 0.162 0.586 0.383 RESID 383 (T): -3.072 -0.030 -0.664 -1.412 0.892 -0.120 RESID 384 (N): -1.336 -0.178 0.432 0.988 1.127 -0.041 RESID 385 (M): -1.530 0.161 -0.253 -0.997 -2.348 0.442 RESID 386 (T): -7.624 -0.068 0.184 -1.860 0.500 -0.956 RESID 387 (Y): -2.691 -0.072 0.150 -0.907 -1.404 0.509 RESID 388 (E): 3.085 -0.314 0.021 0.557 0.254 -0.386 RESID 389 (K): 0.070 -0.270 -0.038 1.362 0.708 -0.484 RESID 390 (M): -0.019 -0.401 0.914 1.472 0.645 -0.096 RESID 391 (S): -0.674 -0.124 0.224 0.203 -0.461 0.215 RESID 392 (R): 0.787 -0.162 0.512 0.986 0.736 0.016 RESID 393 (A): -0.412 -0.040 0.323 0.319 -0.221 -0.084 RESID 394 (L): -1.359 0.688 -0.517 1.242 -0.121 0.732 RESID 395 (R): -2.579 -0.604 0.736 0.282 0.500 -0.751 RESID 396 (H): 0.265 -0.057 -0.068 -0.863 -0.081 -0.456 RESID 397 (Y): -2.130 -0.054 1.121 2.148 0.807 -0.200 RESID 398 (Y): 3.731 0.718 -5.851 -2.662 -0.791 0.175 RESID 399 (K): 2.889 -0.148 0.242 1.646 -0.146 -0.132 RESID 400 (L): -2.698 0.037 -0.279 -0.325 1.579 -1.163 RESID 401 (N): 2.329 0.013 -1.868 0.383 1.430 -0.232 RESID 402 (I): -3.110 0.154 1.102 -0.114 1.373 -0.160 RESID 403 (I): -0.082 -0.261 0.186 0.021 1.401 -0.360 RESID 404 (R): -1.588 -0.298 0.903 -0.049 0.679 0.697 RESID 405 (K): 3.933 -0.727 0.318 0.682 -0.534 -0.246 RESID 406 (E): 3.039 0.016 ----- -0.291 0.626 -0.667 RESID 407 (P): ----- 0.035 0.227 -0.478 1.087 ----- RESID 408 (G): -4.030 ----- 0.191 0.849 ----- -0.217 RESID 409 (Q): -2.683 -0.072 0.097 -0.336 0.188 -0.056 RESID 410 (R): -1.013 0.122 -0.830 -0.108 1.755 -0.208 RESID 411 (L): -1.794 -0.395 -2.361 1.361 -0.924 0.370 RESID 412 (L): -2.828 0.753 -0.367 -1.030 4.351 -0.714 RESID 413 (F): -2.876 -0.669 -1.894 1.651 1.981 -0.248 RESID 414 (R): -0.474 0.302 2.655 -0.887 2.207 0.093 RESID 415 (F): -3.671 0.005 -0.135 0.288 2.735 -0.632 RESID 416 (M): -1.012 0.401 0.025 -3.368 -1.251 0.239 RESID 417 (K): 4.057 0.131 0.491 -0.017 2.241 0.220 RESID 418 (T): 1.003 -0.091 ----- 1.645 -0.688 -0.371 RESID 419 (P): ----- 0.635 -1.156 -0.971 0.222 ----- RESID 420 (D): -0.382 -0.070 0.135 -0.490 0.142 -0.554 RESID 421 (E): 1.560 -0.042 1.586 0.247 0.989 0.152 RESID 422 (I): 2.531 0.052 0.310 -0.323 0.371 0.212 RESID 423 (M): -0.270 0.115 -0.299 -2.073 -0.048 -0.024 RESID 424 (S): 1.740 0.022 0.831 0.588 0.192 -0.238 RESID 425 (G): 0.690 ----- 1.109 -0.228 ----- 0.003 RESID 426 (R): -3.356 -0.267 0.510 1.243 1.941 -0.365 RESID 427 (T): 1.825 -0.129 -0.161 -1.246 -0.554 0.396 RESID 428 (D): -0.261 0.113 -0.319 -0.848 -0.154 0.027 RESID 429 (R): 1.175 0.061 -0.343 -0.663 -0.056 -0.397 RESID 430 (L): -0.147 -0.005 -0.566 -0.169 0.389 0.179 RESID 431 (E): 1.165 -0.051 -0.188 -0.041 0.068 -0.395 RESID 432 (H): -0.040 -0.027 -0.072 -0.178 -1.244 0.302 RESID 433 (L): -0.900 -0.202 0.592 0.383 0.326 -0.038 RESID 434 (E): -0.158 0.082 -0.844 0.221 0.798 0.054 RESID 435 (S): 1.360 0.028 0.120 0.741 0.066 -0.016 RESID 436 (Q): -0.592 -0.022 0.349 0.013 -0.352 0.037 RESID 437 (V): -2.391 -0.136 0.407 -1.098 0.275 -0.808 RESID 438 (L): ----- -0.143 0.901 0.974 0.627 ----- RESID 439 (D): 0.532 0.003 -1.558 0.166 -0.467 -0.023 RESID 440 (E): 1.101 0.210 -0.200 -1.598 0.247 -0.422 RESID 441 (Q): 4.336 -0.121 -0.249 1.128 0.880 0.489 RESID 442 (T): -5.965 0.099 -1.380 -3.316 0.631 -0.524 RESID 443 (Y): 5.083 -0.076 0.388 1.977 2.564 0.795 RESID 444 (Q): 6.169 0.499 0.609 -0.725 3.120 0.451 RESID 445 (E): 4.238 1.055 0.278 0.020 1.265 0.625 RESID 446 (D): -3.975 0.064 -0.398 -1.178 -0.189 -0.157 RESID 447 (E): 2.109 0.090 ----- -0.007 1.146 -0.203 RESID 448 (P): ----- 0.113 0.468 0.317 2.411 ----- RESID 449 (T): -0.986 0.155 0.435 -1.548 0.437 -0.305 RESID 450 (I): -0.359 0.224 -0.697 -0.260 3.337 -0.668 RESID 451 (A): -0.899 0.041 1.150 -0.238 -0.055 0.048 RESID 452 (S): 4.716 0.057 ----- -0.598 -0.696 0.765 RESID 453 (P): ----- 0.048 1.003 0.034 1.586 ----- RESID 454 (V): -2.426 0.306 ----- -1.334 0.729 -0.250 RESID 455 (G): 6.068 ----- ----- 0.187 ----- 0.891 RESID 456 (W): -2.400 0.063 ----- 0.204 0.483 -0.022 RESID 457 (P): ----- -0.189 -0.144 0.920 -0.133 ----- DATA CS_STAT_INFO N RMS: 2.539 ppm Count: 114 Average Difference: 0.009 +/- 2.550 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 127 Average Difference: 0.007 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.334 ppm Count: 111 Average Difference: -0.171 +/- 1.328 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 121 Average Difference: -0.038 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 117 Average Difference: -0.430 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 114 Average Difference: 0.006 +/- 0.468 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 117.570 6.037 RESID 335 (R): HA 4.382 4.382 4.227 0.155 RESID 335 (R): CA 56.926 56.926 56.224 0.702 RESID 335 (R): H 9.161 9.161 8.307 0.854 RESID 336 (L): N 122.412 122.412 118.205 4.207 RESID 336 (L): CB 42.172 42.172 41.540 0.632 RESID 336 (L): H 8.775 8.775 7.431 1.344 RESID 337 (L): HA 3.669 3.669 4.327 -0.658 RESID 337 (L): CA 59.053 59.053 58.876 0.177 RESID 337 (L): CB 40.447 40.447 41.961 -1.514 RESID 338 (W): N 114.197 114.197 115.402 -1.205 RESID 338 (W): HA 3.747 3.747 4.614 -0.867 RESID 338 (W): CA 60.071 60.071 59.131 0.940 RESID 338 (W): CB 28.481 28.481 28.547 -0.066 RESID 338 (W): H 7.595 7.595 7.583 0.012 RESID 339 (D): HA 3.648 3.648 4.658 -1.010 RESID 339 (D): C 177.491 177.491 177.914 -0.423 RESID 339 (D): CA 56.197 56.197 56.533 -0.336 RESID 339 (D): CB 41.702 41.702 40.549 1.153 RESID 340 (Y): N 120.786 120.786 122.101 -1.315 RESID 340 (Y): HA 3.851 3.851 4.126 -0.275 RESID 340 (Y): C 177.016 177.016 177.795 -0.779 RESID 340 (Y): CA 61.921 61.921 60.936 0.985 RESID 340 (Y): CB 39.202 39.202 38.849 0.353 RESID 340 (Y): H 7.929 7.929 8.184 -0.255 RESID 341 (V): N 114.828 114.828 119.176 -4.348 RESID 341 (V): HA 2.982 2.982 3.547 -0.565 RESID 341 (V): C 176.795 176.795 177.269 -0.474 RESID 341 (V): CA 66.855 66.855 66.015 0.840 RESID 341 (V): CB 31.152 31.152 31.483 -0.331 RESID 341 (V): H 8.291 8.291 8.677 -0.386 RESID 342 (Y): N 119.177 119.177 120.110 -0.933 RESID 342 (Y): HA 3.617 3.617 3.881 -0.264 RESID 342 (Y): C 178.765 178.765 176.850 1.915 RESID 342 (Y): CA 62.960 62.960 61.053 1.907 RESID 342 (Y): CB 38.232 38.232 38.265 -0.033 RESID 342 (Y): H 7.712 7.712 7.829 -0.117 RESID 343 (Q): N 118.873 118.873 118.158 0.715 RESID 343 (Q): HA 3.833 3.833 3.903 -0.070 RESID 343 (Q): C 179.917 179.917 178.431 1.486 RESID 343 (Q): CA 58.821 58.821 58.285 0.536 RESID 343 (Q): CB 27.649 27.649 28.689 -1.040 RESID 343 (Q): H 8.076 8.076 7.570 0.506 RESID 344 (L): N 121.381 121.381 120.453 0.928 RESID 344 (L): HA 3.611 3.611 3.746 -0.135 RESID 344 (L): C 179.861 179.861 179.242 0.619 RESID 344 (L): CA 58.121 58.121 57.167 0.954 RESID 344 (L): CB 41.382 41.382 41.470 -0.088 RESID 344 (L): H 7.772 7.772 7.517 0.255 RESID 345 (L): N 116.801 116.801 116.140 0.661 RESID 345 (L): HA 3.513 3.513 3.981 -0.468 RESID 345 (L): C 178.221 178.221 177.779 0.442 RESID 345 (L): CA 56.568 56.568 56.676 -0.108 RESID 345 (L): CB 41.431 41.431 41.234 0.197 RESID 345 (L): H 7.546 7.546 7.495 0.051 RESID 346 (S): N 112.511 112.511 111.742 0.769 RESID 346 (S): HA 4.542 4.542 4.547 -0.005 RESID 346 (S): C 172.510 172.510 174.029 -1.519 RESID 346 (S): CA 58.891 58.891 58.264 0.627 RESID 346 (S): CB 63.993 63.993 63.914 0.079 RESID 346 (S): H 7.277 7.277 7.457 -0.180 RESID 347 (D): N 122.234 122.234 121.156 1.078 RESID 347 (D): HA 4.969 4.969 4.925 0.044 RESID 347 (D): C 175.703 175.703 176.288 -0.585 RESID 347 (D): CA 52.761 52.761 53.219 -0.458 RESID 347 (D): CB 43.427 43.427 43.844 -0.417 RESID 347 (D): H 7.353 7.353 7.531 -0.178 RESID 348 (S): N 120.139 120.139 119.827 0.312 RESID 348 (S): HA 4.371 4.371 4.346 0.025 RESID 348 (S): C 176.259 176.259 176.021 0.238 RESID 348 (S): CA 61.131 61.131 59.836 1.295 RESID 348 (S): CB 63.177 63.177 63.129 0.048 RESID 348 (S): H 8.691 8.691 8.844 -0.153 RESID 349 (R): N 122.716 122.716 123.309 -0.593 RESID 349 (R): HA 4.114 4.114 3.901 0.213 RESID 349 (R): C 178.154 178.154 178.014 0.140 RESID 349 (R): CA 58.531 58.531 58.523 0.008 RESID 349 (R): CB 29.794 29.794 29.683 0.111 RESID 349 (R): H 8.586 8.586 7.535 1.051 RESID 350 (Y): N 116.201 116.201 116.705 -0.504 RESID 350 (Y): HA 4.883 4.883 4.886 -0.003 RESID 350 (Y): C 177.029 177.029 175.930 1.099 RESID 350 (Y): CA 58.741 58.741 56.164 2.577 RESID 350 (Y): CB 37.642 37.642 36.332 1.310 RESID 350 (Y): H 8.291 8.291 7.378 0.913 RESID 351 (E): N 120.803 120.803 121.578 -0.775 RESID 351 (E): HA 4.466 4.466 4.280 0.186 RESID 351 (E): C 176.324 176.324 178.002 -1.678 RESID 351 (E): CA 59.132 59.132 59.051 0.081 RESID 351 (E): CB 29.864 29.864 28.925 0.939 RESID 351 (E): H 7.513 7.513 7.951 -0.438 RESID 352 (N): N 114.531 114.531 116.122 -1.591 RESID 352 (N): HA 4.492 4.492 4.552 -0.060 RESID 352 (N): C 174.497 174.497 175.732 -1.235 RESID 352 (N): CA 54.122 54.122 54.055 0.067 RESID 352 (N): CB 36.935 36.935 38.723 -1.788 RESID 352 (N): H 8.649 8.649 8.285 0.364 RESID 353 (F): N 115.501 115.501 116.198 -0.697 RESID 353 (F): HA 4.751 4.751 4.570 0.181 RESID 353 (F): C 176.442 176.442 175.357 1.085 RESID 353 (F): CB 41.502 41.502 41.560 -0.058 RESID 353 (F): H 8.555 8.555 7.948 0.607 RESID 354 (I): N 120.734 120.734 117.784 2.950 RESID 354 (I): HA 5.059 5.059 4.989 0.070 RESID 354 (I): C 179.332 179.332 173.116 6.216 RESID 354 (I): CA 59.831 59.831 60.344 -0.513 RESID 354 (I): CB 40.623 40.623 42.093 -1.470 RESID 354 (I): H 8.428 8.428 8.804 -0.376 RESID 355 (R): N 121.187 121.187 122.525 -1.338 RESID 355 (R): HA 4.904 4.904 4.870 0.034 RESID 355 (R): C 175.152 175.152 174.091 1.061 RESID 355 (R): CA 54.529 54.529 54.497 0.032 RESID 355 (R): CB 33.599 33.599 33.595 0.004 RESID 355 (R): H 8.671 8.671 8.916 -0.245 RESID 356 (W): N 122.024 122.024 122.598 -0.574 RESID 356 (W): HA 4.884 4.884 4.726 0.158 RESID 356 (W): C 176.642 176.642 176.620 0.022 RESID 356 (W): CA 57.960 57.960 58.021 -0.061 RESID 356 (W): CB 30.634 30.634 29.769 0.865 RESID 356 (W): H 9.159 9.159 8.919 0.240 RESID 357 (E): N 125.331 125.331 123.509 1.822 RESID 357 (E): HA 4.681 4.681 4.493 0.188 RESID 357 (E): C 176.775 176.775 176.563 0.212 RESID 357 (E): CA 56.990 56.990 57.798 -0.808 RESID 357 (E): CB 31.579 31.579 31.042 0.537 RESID 357 (E): H 9.504 9.504 8.819 0.685 RESID 358 (D): N 116.213 116.213 121.152 -4.939 RESID 358 (D): HA 4.771 4.771 4.989 -0.218 RESID 358 (D): C 176.167 176.167 175.256 0.911 RESID 358 (D): CA 53.541 53.541 53.960 -0.419 RESID 358 (D): CB 41.932 41.932 42.224 -0.292 RESID 358 (D): H 7.846 7.846 8.665 -0.819 RESID 359 (K): N 127.762 127.762 124.698 3.064 RESID 359 (K): HA 3.157 3.157 3.376 -0.219 RESID 359 (K): C 178.776 178.776 178.029 0.747 RESID 359 (K): CA 60.229 60.229 59.637 0.592 RESID 359 (K): CB 32.734 32.734 32.347 0.387 RESID 359 (K): H 9.216 9.216 8.714 0.502 RESID 360 (E): N 119.601 119.601 119.046 0.555 RESID 360 (E): HA 3.925 3.925 4.078 -0.153 RESID 360 (E): C 178.684 178.684 177.254 1.430 RESID 360 (E): CA 59.570 59.570 58.999 0.570 RESID 360 (E): CB 29.177 29.177 29.170 0.007 RESID 360 (E): H 8.340 8.340 8.646 -0.306 RESID 361 (S): N 113.301 113.301 113.174 0.127 RESID 361 (S): HA 4.494 4.494 4.391 0.103 RESID 361 (S): C 172.357 172.357 174.767 -2.410 RESID 361 (S): CA 58.807 58.807 58.762 0.045 RESID 361 (S): CB 63.768 63.768 63.425 0.343 RESID 361 (S): H 7.463 7.463 8.113 -0.650 RESID 362 (K): N 115.170 115.170 115.269 -0.099 RESID 362 (K): HA 3.910 3.910 4.271 -0.361 RESID 362 (K): C 175.500 175.500 175.454 0.046 RESID 362 (K): CA 57.630 57.630 56.795 0.835 RESID 362 (K): CB 29.801 29.801 30.055 -0.254 RESID 362 (K): H 7.752 7.752 7.726 0.026 RESID 363 (I): N 118.274 118.274 121.121 -2.847 RESID 363 (I): HA 5.375 5.375 4.987 0.388 RESID 363 (I): C 177.068 177.068 175.964 1.104 RESID 363 (I): CA 60.428 60.428 59.825 0.603 RESID 363 (I): CB 40.206 40.206 37.130 3.075 RESID 363 (I): H 8.262 8.262 8.199 0.063 RESID 364 (F): N 128.285 128.285 126.699 1.586 RESID 364 (F): HA 5.566 5.566 5.296 0.270 RESID 364 (F): C 179.560 179.560 172.967 6.593 RESID 364 (F): CA 55.080 55.080 55.160 -0.079 RESID 364 (F): CB 44.097 44.097 42.663 1.434 RESID 364 (F): H 9.936 9.936 9.351 0.585 RESID 365 (R): N 120.953 120.953 123.843 -2.890 RESID 365 (R): HA 5.484 5.484 4.589 0.895 RESID 365 (R): C 176.522 176.522 174.606 1.916 RESID 365 (R): CA 53.584 53.584 53.629 -0.045 RESID 365 (R): CB 36.439 36.439 33.448 2.991 RESID 365 (R): H 9.430 9.430 9.111 0.319 RESID 366 (I): N 125.455 125.455 128.625 -3.170 RESID 366 (I): HA 4.201 4.201 4.023 0.178 RESID 366 (I): C 173.923 173.923 175.293 -1.370 RESID 366 (I): CA 63.110 63.110 62.235 0.875 RESID 366 (I): CB 37.964 37.964 37.406 0.559 RESID 366 (I): H 8.639 8.639 8.111 0.528 RESID 367 (V): N 129.251 129.251 128.175 1.076 RESID 367 (V): HA 3.674 3.674 3.856 -0.182 RESID 367 (V): C 175.948 175.948 176.200 -0.252 RESID 367 (V): CA 64.171 64.171 64.977 -0.806 RESID 367 (V): CB 32.870 32.870 32.106 0.764 RESID 367 (V): H 7.839 7.839 8.581 -0.742 RESID 368 (D): N 114.991 114.991 119.711 -4.720 RESID 368 (D): HA 5.213 5.213 4.995 0.218 RESID 368 (D): CA 50.242 50.242 50.698 -0.456 RESID 368 (D): CB 42.169 42.169 42.118 0.051 RESID 368 (D): H 7.279 7.279 7.943 -0.664 RESID 369 (P): HA 3.794 3.794 4.387 -0.593 RESID 369 (P): C 178.037 178.037 178.185 -0.148 RESID 369 (P): CA 65.619 65.619 65.549 0.071 RESID 369 (P): CB 31.057 31.057 31.994 -0.938 RESID 370 (N): N 115.439 115.439 115.581 -0.142 RESID 370 (N): HA 4.596 4.596 4.597 -0.001 RESID 370 (N): C 178.570 178.570 177.814 0.756 RESID 370 (N): CA 56.501 56.501 56.693 -0.192 RESID 370 (N): CB 38.012 38.012 38.229 -0.217 RESID 370 (N): H 8.121 8.121 8.515 -0.394 RESID 371 (G): N 111.317 111.317 108.997 2.320 RESID 371 (G): C 176.090 176.090 176.686 -0.596 RESID 371 (G): CA 47.932 47.932 47.083 0.849 RESID 371 (G): H 8.622 8.622 8.868 -0.246 RESID 372 (L): N 122.892 122.892 123.847 -0.955 RESID 372 (L): HA 4.031 4.031 4.274 -0.243 RESID 372 (L): C 177.766 177.766 178.878 -1.112 RESID 372 (L): CA 57.830 57.830 57.894 -0.064 RESID 372 (L): CB 42.132 42.132 41.315 0.817 RESID 372 (L): H 8.881 8.881 8.753 0.128 RESID 373 (A): N 120.112 120.112 121.161 -1.049 RESID 373 (A): HA 4.458 4.458 4.140 0.318 RESID 373 (A): C 179.093 179.093 180.257 -1.164 RESID 373 (A): CA 55.451 55.451 55.105 0.346 RESID 373 (A): CB 18.324 18.324 18.524 -0.200 RESID 373 (A): H 8.072 8.072 8.639 -0.567 RESID 374 (R): N 117.916 117.916 118.852 -0.936 RESID 374 (R): HA 4.093 4.093 4.191 -0.098 RESID 374 (R): C 179.473 179.473 179.070 0.403 RESID 374 (R): CA 59.372 59.372 59.269 0.103 RESID 374 (R): CB 30.114 30.114 30.356 -0.242 RESID 374 (R): H 7.769 7.769 7.933 -0.164 RESID 375 (L): N 121.489 121.489 121.477 0.012 RESID 375 (L): HA 4.007 4.007 4.024 -0.017 RESID 375 (L): C 180.049 180.049 178.761 1.288 RESID 375 (L): CA 58.390 58.390 58.391 -0.001 RESID 375 (L): CB 41.552 41.552 41.779 -0.227 RESID 375 (L): H 7.903 7.903 8.712 -0.809 RESID 376 (W): N 121.466 121.466 120.919 0.547 RESID 376 (W): HA 4.089 4.089 3.723 0.366 RESID 376 (W): C 177.939 177.939 178.329 -0.390 RESID 376 (W): CA 60.022 60.022 60.889 -0.867 RESID 376 (W): CB 28.817 28.817 29.047 -0.231 RESID 376 (W): H 8.633 8.633 8.611 0.022 RESID 377 (G): N 105.142 105.142 106.587 -1.445 RESID 377 (G): C 176.128 176.128 175.661 0.467 RESID 377 (G): CA 48.035 48.035 47.130 0.905 RESID 377 (G): H 8.828 8.828 8.606 0.222 RESID 378 (N): N 120.327 120.327 121.663 -1.336 RESID 378 (N): HA 4.402 4.402 4.338 0.064 RESID 378 (N): C 178.625 178.625 177.766 0.859 RESID 378 (N): CA 56.231 56.231 55.773 0.458 RESID 378 (N): CB 38.132 38.132 38.344 -0.212 RESID 378 (N): H 8.212 8.212 8.207 0.005 RESID 379 (H): N 121.871 121.871 120.680 1.191 RESID 379 (H): HA 4.205 4.205 4.240 -0.035 RESID 379 (H): C 176.086 176.086 176.528 -0.442 RESID 379 (H): CA 59.390 59.390 58.587 0.802 RESID 379 (H): CB 29.564 29.564 29.437 0.127 RESID 379 (H): H 8.094 8.094 7.868 0.226 RESID 380 (K): N 115.181 115.181 115.689 -0.508 RESID 380 (K): HA 3.911 3.911 3.961 -0.050 RESID 380 (K): C 175.348 175.348 175.324 0.024 RESID 380 (K): CA 53.632 53.632 54.411 -0.779 RESID 380 (K): CB 30.742 30.742 30.767 -0.025 RESID 380 (K): H 7.482 7.482 7.346 0.136 RESID 381 (N): N 116.362 116.362 116.380 -0.018 RESID 381 (N): HA 4.259 4.259 4.163 0.096 RESID 381 (N): C 174.400 174.400 174.233 0.167 RESID 381 (N): CA 54.312 54.312 54.155 0.157 RESID 381 (N): CB 37.272 37.272 37.584 -0.312 RESID 381 (N): H 7.753 7.753 7.658 0.095 RESID 382 (R): N 117.723 117.723 116.906 0.817 RESID 382 (R): HA 4.658 4.658 4.659 -0.001 RESID 382 (R): C 176.209 176.209 175.817 0.392 RESID 382 (R): CA 53.668 53.668 53.815 -0.147 RESID 382 (R): CB 32.212 32.212 31.967 0.245 RESID 382 (R): H 8.476 8.476 7.965 0.511 RESID 383 (T): N 114.109 114.109 114.555 -0.446 RESID 383 (T): HA 4.221 4.221 4.403 -0.182 RESID 383 (T): C 174.644 174.644 175.900 -1.256 RESID 383 (T): CA 62.187 62.187 62.651 -0.464 RESID 383 (T): CB 69.710 69.710 69.958 -0.248 RESID 383 (T): H 8.333 8.333 9.511 -1.178 RESID 384 (N): N 118.768 118.768 121.979 -3.211 RESID 384 (N): HA 4.609 4.609 4.866 -0.257 RESID 384 (N): C 174.975 174.975 173.743 1.232 RESID 384 (N): CA 53.193 53.193 53.078 0.115 RESID 384 (N): CB 37.632 37.632 37.978 -0.346 RESID 384 (N): H 8.521 8.521 8.344 0.177 RESID 385 (M): N 119.621 119.621 123.941 -4.320 RESID 385 (M): HA 4.566 4.566 4.666 -0.100 RESID 385 (M): C 175.078 175.078 174.735 0.343 RESID 385 (M): CA 55.298 55.298 54.296 1.002 RESID 385 (M): CB 31.244 31.244 33.502 -2.258 RESID 385 (M): H 8.162 8.162 7.733 0.429 RESID 386 (T): N 113.114 113.114 122.617 -9.503 RESID 386 (T): HA 4.824 4.824 4.534 0.290 RESID 386 (T): C 175.549 175.549 175.451 0.098 RESID 386 (T): CA 59.060 59.060 61.565 -2.505 RESID 386 (T): CB 72.290 72.290 70.794 1.496 RESID 386 (T): H 7.031 7.031 8.281 -1.250 RESID 387 (Y): N 123.401 123.401 125.541 -2.140 RESID 387 (Y): HA 4.134 4.134 4.118 0.016 RESID 387 (Y): C 177.304 177.304 177.281 0.023 RESID 387 (Y): CA 62.300 62.300 63.281 -0.981 RESID 387 (Y): CB 37.359 37.359 38.673 -1.314 RESID 387 (Y): H 9.691 9.691 9.121 0.570 RESID 388 (E): N 120.999 120.999 117.223 3.776 RESID 388 (E): HA 3.823 3.823 4.139 -0.316 RESID 388 (E): C 179.213 179.213 179.257 -0.044 RESID 388 (E): CA 60.477 60.477 59.935 0.542 RESID 388 (E): CB 28.895 28.895 28.540 0.355 RESID 388 (E): H 8.838 8.838 9.140 -0.302 RESID 389 (K): N 118.962 118.962 117.825 1.137 RESID 389 (K): HA 3.939 3.939 4.193 -0.254 RESID 389 (K): C 178.797 178.797 178.606 0.191 RESID 389 (K): CA 60.065 60.065 58.700 1.365 RESID 389 (K): CB 33.378 33.378 32.585 0.793 RESID 389 (K): H 7.506 7.506 7.944 -0.438 RESID 390 (M): N 120.087 120.087 119.546 0.541 RESID 390 (M): HA 3.869 3.869 4.318 -0.449 RESID 390 (M): C 178.146 178.146 177.448 0.698 RESID 390 (M): CA 59.776 59.776 58.064 1.712 RESID 390 (M): CB 33.462 33.462 33.376 0.086 RESID 390 (M): H 8.051 8.051 7.858 0.193 RESID 391 (S): N 114.537 114.537 115.467 -0.930 RESID 391 (S): HA 3.786 3.786 3.817 -0.031 RESID 391 (S): C 176.380 176.380 175.935 0.445 RESID 391 (S): CA 61.600 61.600 60.901 0.699 RESID 391 (S): CB 62.251 62.251 62.977 -0.726 RESID 391 (S): H 8.853 8.853 8.663 0.190 RESID 392 (R): N 122.214 122.214 121.153 1.061 RESID 392 (R): HA 3.928 3.928 4.050 -0.122 RESID 392 (R): C 178.732 178.732 178.151 0.581 RESID 392 (R): CA 59.490 59.490 58.403 1.087 RESID 392 (R): CB 30.207 30.207 29.252 0.955 RESID 392 (R): H 7.471 7.471 7.703 -0.232 RESID 393 (A): N 121.091 121.091 121.543 -0.452 RESID 393 (A): HA 4.162 4.162 4.220 -0.058 RESID 393 (A): C 179.699 179.699 179.288 0.411 RESID 393 (A): CA 54.722 54.722 54.362 0.360 RESID 393 (A): CB 18.154 18.154 18.417 -0.263 RESID 393 (A): H 7.376 7.376 7.500 -0.124 RESID 394 (L): N 117.568 117.568 118.918 -1.350 RESID 394 (L): HA 3.777 3.777 2.908 0.869 RESID 394 (L): C 178.085 178.085 178.297 -0.212 RESID 394 (L): CA 58.075 58.075 56.667 1.408 RESID 394 (L): CB 41.052 41.052 41.089 -0.037 RESID 394 (L): H 7.853 7.853 7.013 0.840 RESID 395 (R): N 116.111 116.111 118.485 -2.374 RESID 395 (R): HA 3.529 3.529 4.041 -0.512 RESID 395 (R): C 179.519 179.519 178.601 0.918 RESID 395 (R): CA 59.133 59.133 58.731 0.402 RESID 395 (R): CB 30.004 30.004 29.395 0.609 RESID 395 (R): H 7.521 7.521 8.167 -0.646 RESID 396 (H): N 118.081 118.081 117.151 0.930 RESID 396 (H): HA 4.436 4.436 4.419 0.017 RESID 396 (H): C 177.826 177.826 177.872 -0.046 RESID 396 (H): CA 59.063 59.063 60.033 -0.970 RESID 396 (H): CB 30.154 30.154 30.082 0.072 RESID 396 (H): H 7.241 7.241 7.782 -0.541 RESID 397 (Y): N 116.301 116.301 119.062 -2.761 RESID 397 (Y): HA 4.128 4.128 4.264 -0.136 RESID 397 (Y): C 179.075 179.075 178.133 0.942 RESID 397 (Y): CA 61.525 61.525 58.924 2.601 RESID 397 (Y): CB 37.522 37.522 36.551 0.971 RESID 397 (Y): H 7.532 7.532 7.833 -0.301 RESID 398 (Y): N 121.389 121.389 117.474 3.915 RESID 398 (Y): HA 5.474 5.474 4.846 0.628 RESID 398 (Y): C 172.285 172.285 177.903 -5.618 RESID 398 (Y): CA 57.651 57.651 59.027 -1.376 RESID 398 (Y): CB 37.055 37.055 37.663 -0.608 RESID 398 (Y): H 8.061 8.061 7.483 0.578 RESID 399 (K): N 121.098 121.098 118.207 2.891 RESID 399 (K): HA 4.125 4.125 4.289 -0.164 RESID 399 (K): C 178.122 178.122 177.837 0.285 RESID 399 (K): CA 58.801 58.801 56.972 1.829 RESID 399 (K): CB 32.242 32.242 32.377 -0.135 RESID 399 (K): H 7.799 7.799 7.744 0.055 RESID 400 (L): N 116.117 116.117 119.108 -2.991 RESID 400 (L): HA 4.312 4.312 4.234 0.078 RESID 400 (L): C 175.903 175.903 176.262 -0.359 RESID 400 (L): CA 54.642 54.642 55.187 -0.545 RESID 400 (L): CB 42.796 42.796 41.444 1.352 RESID 400 (L): H 7.257 7.257 8.474 -1.217 RESID 401 (N): N 115.181 115.181 112.463 2.718 RESID 401 (N): HA 4.368 4.368 4.368 0.000 RESID 401 (N): C 173.597 173.597 175.766 -2.169 RESID 401 (N): CA 54.622 54.622 54.287 0.335 RESID 401 (N): CB 37.252 37.252 36.057 1.194 RESID 401 (N): H 8.061 8.061 8.369 -0.308 RESID 402 (I): N 114.031 114.031 117.222 -3.191 RESID 402 (I): HA 4.128 4.128 3.929 0.199 RESID 402 (I): C 176.467 176.467 175.577 0.890 RESID 402 (I): CA 63.720 63.720 64.287 -0.567 RESID 402 (I): CB 40.491 40.491 38.944 1.547 RESID 402 (I): H 8.104 8.104 8.337 -0.233 RESID 403 (I): N 116.973 116.973 116.513 0.460 RESID 403 (I): HA 5.014 5.014 5.199 -0.185 RESID 403 (I): C 174.039 174.039 174.010 0.029 RESID 403 (I): CA 59.357 59.357 59.449 -0.092 RESID 403 (I): CB 43.362 43.362 42.021 1.341 RESID 403 (I): H 7.099 7.099 7.570 -0.471 RESID 404 (R): N 123.639 123.639 125.310 -1.671 RESID 404 (R): HA 4.771 4.771 4.966 -0.195 RESID 404 (R): C 174.917 174.917 173.653 1.264 RESID 404 (R): CA 54.261 54.261 53.834 0.427 RESID 404 (R): CB 34.689 34.689 33.933 0.756 RESID 404 (R): H 8.983 8.983 8.669 0.314 RESID 405 (K): N 125.665 125.665 121.739 3.926 RESID 405 (K): HA 4.071 4.071 4.644 -0.573 RESID 405 (K): C 176.525 176.525 176.157 0.368 RESID 405 (K): CA 56.470 56.470 55.554 0.916 RESID 405 (K): CB 32.649 32.649 33.723 -1.074 RESID 405 (K): H 8.263 8.263 8.400 -0.137 RESID 406 (E): N 128.072 128.072 126.294 1.778 RESID 406 (E): HA 4.432 4.432 4.374 0.058 RESID 406 (E): CA 53.747 53.747 54.201 -0.454 RESID 406 (E): CB 29.914 29.914 29.125 0.789 RESID 406 (E): H 8.024 8.024 8.678 -0.654 RESID 407 (P): HA 4.282 4.282 4.238 0.044 RESID 407 (P): C 177.719 177.719 177.553 0.166 RESID 407 (P): CA 63.407 63.407 63.857 -0.450 RESID 407 (P): CB 32.184 32.184 31.105 1.079 RESID 408 (G): N 109.716 109.716 113.551 -3.835 RESID 408 (G): C 174.053 174.053 173.991 0.062 RESID 408 (G): CA 45.519 45.519 44.866 0.653 RESID 408 (G): H 8.531 8.531 8.627 -0.096 RESID 409 (Q): N 116.964 116.964 118.218 -1.254 RESID 409 (Q): HA 4.488 4.488 4.621 -0.133 RESID 409 (Q): C 175.390 175.390 174.833 0.557 RESID 409 (Q): CA 54.359 54.359 54.064 0.295 RESID 409 (Q): CB 31.202 31.202 31.499 -0.297 RESID 409 (Q): H 7.559 7.559 7.569 -0.010 RESID 410 (R): N 120.457 120.457 120.529 -0.072 RESID 410 (R): HA 4.262 4.262 4.175 0.087 RESID 410 (R): C 176.270 176.270 176.969 -0.699 RESID 410 (R): CA 56.821 56.821 56.644 0.177 RESID 410 (R): CB 31.502 31.502 29.638 1.864 RESID 410 (R): H 8.251 8.251 8.441 -0.190 RESID 411 (L): N 119.348 119.348 120.934 -1.586 RESID 411 (L): HA 4.023 4.023 4.337 -0.314 RESID 411 (L): C 173.279 173.279 175.538 -2.259 RESID 411 (L): CA 55.030 55.030 53.782 1.248 RESID 411 (L): CB 40.335 40.335 40.642 -0.307 RESID 411 (L): H 8.435 8.435 8.236 0.199 RESID 412 (L): N 119.070 119.070 121.283 -2.213 RESID 412 (L): HA 5.013 5.013 4.249 0.764 RESID 412 (L): C 175.361 175.361 175.833 -0.472 RESID 412 (L): CA 53.212 53.212 54.228 -1.016 RESID 412 (L): CB 45.471 45.471 41.250 4.221 RESID 412 (L): H 6.751 6.751 7.387 -0.636 RESID 413 (F): N 122.184 122.184 124.569 -2.385 RESID 413 (F): HA 4.865 4.865 5.430 -0.565 RESID 413 (F): C 172.849 172.849 174.582 -1.733 RESID 413 (F): CA 55.921 55.921 54.355 1.566 RESID 413 (F): CB 44.569 44.569 42.635 1.934 RESID 413 (F): H 8.661 8.661 8.904 -0.243 RESID 414 (R): N 119.461 119.461 119.859 -0.398 RESID 414 (R): HA 5.581 5.581 5.276 0.305 RESID 414 (R): C 177.641 177.641 174.935 2.706 RESID 414 (R): CA 54.239 54.239 55.358 -1.119 RESID 414 (R): CB 36.198 36.198 34.033 2.165 RESID 414 (R): H 9.098 9.098 9.022 0.076 RESID 415 (F): N 124.274 124.274 128.128 -3.854 RESID 415 (F): HA 5.027 5.027 4.989 0.038 RESID 415 (F): C 176.117 176.117 176.201 -0.084 RESID 415 (F): CA 59.657 59.657 59.468 0.189 RESID 415 (F): CB 40.819 40.819 38.755 2.064 RESID 415 (F): H 8.928 8.928 9.478 -0.550 RESID 416 (M): N 121.081 121.081 123.038 -1.957 RESID 416 (M): HA 4.656 4.656 4.402 0.254 RESID 416 (M): C 176.444 176.444 176.641 -0.197 RESID 416 (M): CA 54.681 54.681 56.040 -1.359 RESID 416 (M): CB 31.698 31.698 32.615 -0.918 RESID 416 (M): H 8.676 8.676 8.839 -0.163 RESID 417 (K): N 117.772 117.772 114.171 3.601 RESID 417 (K): HA 4.899 4.899 4.675 0.224 RESID 417 (K): C 175.621 175.621 174.818 0.803 RESID 417 (K): CA 54.522 54.522 54.570 -0.048 RESID 417 (K): CB 37.905 37.905 35.643 2.262 RESID 417 (K): H 7.624 7.624 7.412 0.212 RESID 418 (T): N 112.426 112.426 110.678 1.748 RESID 418 (T): HA 4.372 4.372 4.460 -0.088 RESID 418 (T): CA 59.786 59.786 58.149 1.637 RESID 418 (T): CB 68.040 68.040 68.944 -0.904 RESID 418 (T): H 8.787 8.787 8.854 -0.067 RESID 419 (P): HA 3.654 3.654 3.222 0.432 RESID 419 (P): C 177.412 177.412 178.506 -1.094 RESID 419 (P): CA 65.712 65.712 66.112 -0.400 RESID 419 (P): CB 31.762 31.762 31.631 0.131 RESID 420 (D): N 114.221 114.221 115.371 -1.150 RESID 420 (D): HA 4.224 4.224 4.334 -0.110 RESID 420 (D): C 178.341 178.341 177.678 0.663 RESID 420 (D): CA 56.657 56.657 56.474 0.183 RESID 420 (D): CB 40.642 40.642 40.572 0.070 RESID 420 (D): H 7.958 7.958 8.542 -0.584 RESID 421 (E): N 119.443 119.443 118.008 1.435 RESID 421 (E): HA 4.006 4.006 4.081 -0.075 RESID 421 (E): C 179.238 179.238 179.001 0.237 RESID 421 (E): CA 58.458 58.458 58.553 -0.096 RESID 421 (E): CB 30.774 30.774 30.032 0.742 RESID 421 (E): H 7.628 7.628 7.627 0.001 RESID 422 (I): N 120.617 120.617 120.988 -0.371 RESID 422 (I): HA 3.589 3.589 3.524 0.065 RESID 422 (I): C 178.124 178.124 176.815 1.309 RESID 422 (I): CA 63.878 63.878 64.680 -0.802 RESID 422 (I): CB 38.142 38.142 37.650 0.492 RESID 422 (I): H 7.896 7.896 7.677 0.219 RESID 423 (M): N 117.857 117.857 115.594 2.263 RESID 423 (M): HA 4.365 4.365 4.298 0.067 RESID 423 (M): C 177.009 177.009 176.709 0.300 RESID 423 (M): CA 56.527 56.527 57.096 -0.569 RESID 423 (M): CB 32.617 32.617 32.138 0.479 RESID 423 (M): H 8.161 8.161 8.078 0.083 RESID 424 (S): N 114.591 114.591 114.330 0.261 RESID 424 (S): HA 4.406 4.406 4.360 0.046 RESID 424 (S): C 175.262 175.262 174.906 0.356 RESID 424 (S): CA 59.482 59.482 57.860 1.622 RESID 424 (S): CB 63.466 63.466 62.695 0.771 RESID 424 (S): H 7.744 7.744 7.493 0.251 RESID 425 (G): N 109.590 109.590 107.839 1.751 RESID 425 (G): C 174.197 174.197 175.143 -0.946 RESID 425 (G): CA 45.122 45.122 45.279 -0.157 RESID 425 (G): H 7.970 7.970 7.435 0.535 RESID 426 (R): N 119.792 119.792 117.473 2.319 RESID 426 (R): HA 4.567 4.567 4.777 -0.210 RESID 426 (R): C 177.866 177.866 177.021 0.845 RESID 426 (R): CA 55.757 55.757 54.801 0.956 RESID 426 (R): CB 30.059 30.059 31.085 -1.026 RESID 426 (R): H 8.144 8.144 7.802 0.342 RESID 427 (T): N 114.770 114.770 112.986 1.784 RESID 427 (T): HA 4.221 4.221 4.245 -0.024 RESID 427 (T): C 175.449 175.449 175.489 -0.040 RESID 427 (T): CA 63.411 63.411 65.702 -2.291 RESID 427 (T): CB 69.080 69.080 68.245 0.835 RESID 427 (T): H 8.427 8.427 8.054 0.373 RESID 428 (D): N 122.017 122.017 122.112 -0.095 RESID 428 (D): HA 4.404 4.404 4.285 0.119 RESID 428 (D): C 178.042 178.042 177.936 0.106 RESID 428 (D): CA 56.438 56.438 57.009 -0.571 RESID 428 (D): CB 40.012 40.012 39.739 0.274 RESID 428 (D): H 8.659 8.659 8.761 -0.102 RESID 429 (R): N 120.083 120.083 119.741 0.342 RESID 429 (R): HA 4.190 4.190 4.163 0.027 RESID 429 (R): C 178.236 178.236 178.373 -0.137 RESID 429 (R): CA 58.307 58.307 59.181 -0.874 RESID 429 (R): CB 30.073 30.073 30.268 -0.195 RESID 429 (R): H 8.011 8.011 7.697 0.314 RESID 430 (L): N 119.784 119.784 119.313 0.471 RESID 430 (L): HA 4.048 4.048 4.068 -0.020 RESID 430 (L): C 178.209 178.209 178.852 -0.643 RESID 430 (L): CA 57.535 57.535 57.735 -0.200 RESID 430 (L): CB 42.218 42.218 41.800 0.417 RESID 430 (L): H 7.667 7.667 7.283 0.384 RESID 431 (E): N 119.434 119.434 118.286 1.148 RESID 431 (E): HA 3.962 3.962 4.034 -0.072 RESID 431 (E): C 178.773 178.773 179.147 -0.374 RESID 431 (E): CA 59.470 59.470 59.354 0.116 RESID 431 (E): CB 29.667 29.667 29.521 0.146 RESID 431 (E): H 8.339 8.339 8.870 -0.531 RESID 432 (H): N 118.026 118.026 118.245 -0.219 RESID 432 (H): HA 4.463 4.463 4.450 0.013 RESID 432 (H): C 177.322 177.322 177.233 0.089 RESID 432 (H): CA 58.432 58.432 58.157 0.275 RESID 432 (H): CB 29.237 29.237 30.296 -1.058 RESID 432 (H): H 7.995 7.995 7.567 0.428 RESID 433 (L): N 120.785 120.785 121.662 -0.877 RESID 433 (L): HA 3.971 3.971 4.173 -0.202 RESID 433 (L): C 179.014 179.014 178.615 0.399 RESID 433 (L): CA 57.570 57.570 57.283 0.287 RESID 433 (L): CB 41.606 41.606 41.121 0.485 RESID 433 (L): H 8.077 8.077 8.208 -0.131 RESID 434 (E): N 119.107 119.107 119.491 -0.384 RESID 434 (E): HA 4.025 4.025 3.971 0.054 RESID 434 (E): C 178.187 178.187 178.857 -0.670 RESID 434 (E): CA 60.221 60.221 60.555 -0.334 RESID 434 (E): CB 30.104 30.104 29.191 0.913 RESID 434 (E): H 8.443 8.443 8.629 -0.186 RESID 435 (S): N 114.129 114.129 111.174 2.955 RESID 435 (S): HA 4.204 4.204 4.039 0.165 RESID 435 (S): C 175.924 175.924 175.763 0.161 RESID 435 (S): CA 61.303 61.303 60.652 0.651 RESID 435 (S): CB 63.070 63.070 62.651 0.419 RESID 435 (S): H 8.041 8.041 8.292 -0.251 RESID 436 (Q): N 120.201 120.201 120.506 -0.305 RESID 436 (Q): HA 4.124 4.124 4.091 0.033 RESID 436 (Q): C 178.242 178.242 178.619 -0.377 RESID 436 (Q): CA 58.242 58.242 58.027 0.215 RESID 436 (Q): CB 29.001 29.001 28.953 0.048 RESID 436 (Q): H 7.823 7.823 7.479 0.344 RESID 437 (V): N 117.503 117.503 121.251 -3.748 RESID 437 (V): HA 3.955 3.955 4.004 -0.049 RESID 437 (V): C 177.462 177.462 177.335 0.127 RESID 437 (V): CA 64.414 64.414 65.497 -1.083 RESID 437 (V): CB 32.192 32.192 31.927 0.266 RESID 437 (V): H 7.711 7.711 8.566 -0.855 RESID 438 (L): HA 4.072 4.072 4.143 -0.071 RESID 438 (L): C 177.614 177.614 176.830 0.784 RESID 438 (L): CA 56.521 56.521 56.105 0.416 RESID 438 (L): CB 42.149 42.149 41.548 0.601 RESID 439 (D): N 118.500 118.500 115.890 2.610 RESID 439 (D): HA 4.685 4.685 4.759 -0.074 RESID 439 (D): C 176.372 176.372 176.793 -0.421 RESID 439 (D): CA 54.653 54.653 53.475 1.178 RESID 439 (D): CB 41.425 41.425 42.244 -0.819 RESID 439 (D): H 7.872 7.872 7.879 -0.007 RESID 440 (E): N 120.701 120.701 118.284 2.417 RESID 440 (E): HA 4.188 4.188 4.127 0.061 RESID 440 (E): C 176.739 176.739 177.307 -0.568 RESID 440 (E): CA 57.310 57.310 58.096 -0.786 RESID 440 (E): CB 30.091 30.091 29.886 0.205 RESID 440 (E): H 7.929 7.929 8.094 -0.165 RESID 441 (Q): N 120.829 120.829 116.851 3.978 RESID 441 (Q): HA 4.341 4.341 4.406 -0.065 RESID 441 (Q): C 176.214 176.214 175.861 0.353 RESID 441 (Q): CA 56.103 56.103 55.186 0.917 RESID 441 (Q): CB 29.607 29.607 29.156 0.451 RESID 441 (Q): H 8.434 8.434 7.719 0.715 RESID 442 (T): N 114.861 114.861 114.238 0.623 RESID 442 (T): HA 4.258 4.258 4.260 -0.002 RESID 442 (T): C 174.095 174.095 174.537 -0.442 RESID 442 (T): CA 62.140 62.140 64.145 -2.005 RESID 442 (T): CB 69.870 69.870 69.232 0.638 RESID 442 (T): H 8.038 8.038 8.452 -0.414 RESID 443 (Y): N 122.709 122.709 118.229 4.480 RESID 443 (Y): HA 4.552 4.552 4.718 -0.166 RESID 443 (Y): C 175.303 175.303 175.520 -0.217 RESID 443 (Y): CA 57.921 57.921 54.832 3.089 RESID 443 (Y): CB 38.982 38.982 38.904 0.078 RESID 443 (Y): H 8.171 8.171 7.732 0.439 RESID 444 (Q): N 122.768 122.768 120.227 2.541 RESID 444 (Q): HA 4.284 4.284 4.211 0.073 RESID 444 (Q): C 175.372 175.372 174.876 0.496 RESID 444 (Q): CA 55.543 55.543 55.990 -0.447 RESID 444 (Q): CB 29.894 29.894 26.985 2.909 RESID 444 (Q): H 8.202 8.202 8.619 -0.417 RESID 445 (E): N 122.370 122.370 122.610 -0.240 RESID 445 (E): HA 4.225 4.225 3.890 0.335 RESID 445 (E): C 176.058 176.058 175.215 0.843 RESID 445 (E): CA 56.612 56.612 55.090 1.522 RESID 445 (E): CB 30.517 30.517 30.280 0.237 RESID 445 (E): H 8.371 8.371 7.631 0.740 RESID 446 (D): N 121.090 121.090 126.946 -5.856 RESID 446 (D): HA 4.595 4.595 4.579 0.016 RESID 446 (D): C 175.872 175.872 175.222 0.650 RESID 446 (D): CA 54.382 54.382 55.100 -0.718 RESID 446 (D): CB 41.402 41.402 42.381 -0.979 RESID 446 (D): H 8.336 8.336 8.686 -0.350 RESID 447 (E): N 121.977 121.977 118.409 3.568 RESID 447 (E): HA 4.575 4.575 4.719 -0.144 RESID 447 (E): CA 54.442 54.442 53.322 1.120 RESID 447 (E): CB 30.254 30.254 30.048 0.206 RESID 447 (E): H 8.194 8.194 8.065 0.129 RESID 448 (P): HA 4.461 4.461 4.610 -0.149 RESID 448 (P): C 177.160 177.160 176.276 0.884 RESID 448 (P): CA 63.371 63.371 63.001 0.370 RESID 448 (P): CB 32.302 32.302 31.079 1.223 RESID 449 (T): N 114.788 114.788 120.008 -5.220 RESID 449 (T): HA 4.292 4.292 4.329 -0.037 RESID 449 (T): C 174.664 174.664 173.700 0.964 RESID 449 (T): CA 62.117 62.117 62.916 -0.799 RESID 449 (T): CB 69.861 69.861 68.875 0.986 RESID 449 (T): H 8.235 8.235 8.313 -0.078 RESID 450 (I): N 123.074 123.074 128.104 -5.030 RESID 450 (I): HA 4.169 4.169 4.416 -0.247 RESID 450 (I): C 175.683 175.683 175.887 -0.204 RESID 450 (I): CA 60.987 60.987 59.576 1.411 RESID 450 (I): CB 38.983 38.983 36.929 2.054 RESID 450 (I): H 8.043 8.043 8.674 -0.631 RESID 451 (A): N 128.011 128.011 130.661 -2.650 RESID 451 (A): HA 4.332 4.332 4.435 -0.103 RESID 451 (A): C 177.333 177.333 177.761 -0.428 RESID 451 (A): CA 52.364 52.364 53.355 -0.991 RESID 451 (A): CB 19.534 19.534 19.347 0.187 RESID 451 (A): H 8.277 8.277 8.525 -0.248 RESID 452 (S): N 116.575 116.575 112.239 4.336 RESID 452 (S): HA 4.672 4.672 4.667 0.005 RESID 452 (S): CA 56.230 56.230 56.521 -0.291 RESID 452 (S): CB 63.460 63.460 63.919 -0.459 RESID 452 (S): H 8.161 8.161 7.486 0.675 RESID 453 (P): HA 4.395 4.395 4.347 0.048 RESID 453 (P): C 176.993 176.993 175.754 1.239 RESID 453 (P): CA 63.303 63.303 63.885 -0.582 RESID 453 (P): CB 32.149 32.149 31.787 0.362 RESID 454 (V): N 119.733 119.733 122.980 -3.247 RESID 454 (V): HA 4.010 4.010 4.143 -0.133 RESID 454 (V): CA 62.674 62.674 61.335 1.339 RESID 454 (V): CB 32.669 32.669 32.847 -0.178 RESID 454 (V): H 8.058 8.058 8.089 -0.031 RESID 455 (G): N 111.901 111.901 109.263 2.638 RESID 455 (G): CA 45.152 45.152 44.635 0.517 RESID 455 (G): H 8.255 8.255 7.813 0.442 RESID 456 (W): N 122.405 122.405 123.024 -0.619 RESID 456 (W): HA 4.929 4.929 4.605 0.324 RESID 456 (W): CA 55.029 55.029 55.330 -0.301 RESID 456 (W): CB 29.383 29.383 30.127 -0.744 RESID 456 (W): H 7.906 7.906 8.336 -0.430 RESID 457 (P): HA 4.429 4.429 4.468 -0.039 RESID 457 (P): C 175.951 175.951 176.268 -0.317 RESID 457 (P): CA 63.558 63.558 63.611 -0.053 RESID 457 (P): CB 31.932 31.932 31.959 -0.027 N HA C CA CB H RESID 336 (L): 4.207 ----- ----- ----- 0.632 1.344 RESID 337 (L): ----- -0.658 ----- 0.177 -1.514 ----- RESID 338 (W): -1.205 -0.867 ----- 0.940 -0.066 0.012 RESID 339 (D): ----- -1.010 -0.423 -0.336 1.153 ----- RESID 340 (Y): -1.315 -0.275 -0.779 0.985 0.353 -0.255 RESID 341 (V): -4.348 -0.565 -0.474 0.840 -0.331 -0.386 RESID 342 (Y): -0.933 -0.264 1.915 1.907 -0.033 -0.117 RESID 343 (Q): 0.715 -0.070 1.486 0.536 -1.040 0.506 RESID 344 (L): 0.928 -0.135 0.619 0.954 -0.088 0.255 RESID 345 (L): 0.661 -0.468 0.442 -0.108 0.197 0.051 RESID 346 (S): 0.769 -0.005 -1.519 0.627 0.079 -0.180 RESID 347 (D): 1.078 0.044 -0.585 -0.458 -0.417 -0.178 RESID 348 (S): 0.312 0.025 0.238 1.295 0.048 -0.153 RESID 349 (R): -0.593 0.213 0.140 0.008 0.111 1.051 RESID 350 (Y): -0.504 -0.003 1.099 2.577 1.310 0.913 RESID 351 (E): -0.775 0.186 -1.678 0.081 0.939 -0.438 RESID 352 (N): -1.591 -0.060 -1.235 0.067 -1.788 0.364 RESID 353 (F): -0.697 0.181 1.085 ----- -0.058 0.607 RESID 354 (I): 2.950 0.070 6.216 -0.513 -1.470 -0.376 RESID 355 (R): -1.338 0.034 1.061 0.032 0.004 -0.245 RESID 356 (W): -0.574 0.158 0.022 -0.061 0.865 0.240 RESID 357 (E): 1.822 0.188 0.212 -0.808 0.537 0.685 RESID 358 (D): -4.939 -0.218 0.911 -0.419 -0.292 -0.819 RESID 359 (K): 3.064 -0.219 0.747 0.592 0.387 0.502 RESID 360 (E): 0.555 -0.153 1.430 0.570 0.007 -0.306 RESID 361 (S): 0.127 0.103 -2.410 0.045 0.343 -0.650 RESID 362 (K): -0.099 -0.361 0.046 0.835 -0.254 0.026 RESID 363 (I): -2.847 0.388 1.104 0.603 3.075 0.063 RESID 364 (F): 1.586 0.270 6.593 -0.079 1.434 0.585 RESID 365 (R): -2.890 0.895 1.916 -0.045 2.991 0.319 RESID 366 (I): -3.170 0.178 -1.370 0.875 0.559 0.528 RESID 367 (V): 1.076 -0.182 -0.252 -0.806 0.764 -0.742 RESID 368 (D): -4.720 0.218 ----- -0.456 0.051 -0.664 RESID 369 (P): ----- -0.593 -0.148 0.071 -0.938 ----- RESID 370 (N): -0.142 -0.001 0.756 -0.192 -0.217 -0.394 RESID 371 (G): 2.320 ----- -0.596 0.849 ----- -0.246 RESID 372 (L): -0.955 -0.243 -1.112 -0.064 0.817 0.128 RESID 373 (A): -1.049 0.318 -1.164 0.346 -0.200 -0.567 RESID 374 (R): -0.936 -0.098 0.403 0.103 -0.242 -0.164 RESID 375 (L): 0.012 -0.017 1.288 -0.001 -0.227 -0.809 RESID 376 (W): 0.547 0.366 -0.390 -0.867 -0.231 0.022 RESID 377 (G): -1.445 ----- 0.467 0.905 ----- 0.222 RESID 378 (N): -1.336 0.064 0.859 0.458 -0.212 0.005 RESID 379 (H): 1.191 -0.035 -0.442 0.802 0.127 0.226 RESID 380 (K): -0.508 -0.050 0.024 -0.779 -0.025 0.136 RESID 381 (N): -0.018 0.096 0.167 0.157 -0.312 0.095 RESID 382 (R): 0.817 -0.001 0.392 -0.147 0.245 0.511 RESID 383 (T): -0.446 -0.182 -1.256 -0.464 -0.248 -1.178 RESID 384 (N): -3.211 -0.257 1.232 0.115 -0.346 0.177 RESID 385 (M): -4.320 -0.100 0.343 1.002 -2.258 0.429 RESID 386 (T): -9.503 0.290 0.098 -2.505 1.496 -1.250 RESID 387 (Y): -2.140 0.016 0.023 -0.981 -1.314 0.570 RESID 388 (E): 3.776 -0.316 -0.044 0.542 0.355 -0.302 RESID 389 (K): 1.137 -0.254 0.191 1.365 0.793 -0.438 RESID 390 (M): 0.541 -0.449 0.698 1.712 0.086 0.193 RESID 391 (S): -0.930 -0.031 0.445 0.699 -0.726 0.190 RESID 392 (R): 1.061 -0.122 0.581 1.087 0.955 -0.232 RESID 393 (A): -0.452 -0.058 0.411 0.360 -0.263 -0.124 RESID 394 (L): -1.350 0.869 -0.212 1.408 -0.037 0.840 RESID 395 (R): -2.374 -0.512 0.918 0.402 0.609 -0.646 RESID 396 (H): 0.930 0.017 -0.046 -0.970 0.072 -0.541 RESID 397 (Y): -2.761 -0.136 0.942 2.601 0.971 -0.301 RESID 398 (Y): 3.915 0.628 -5.618 -1.376 -0.608 0.578 RESID 399 (K): 2.891 -0.164 0.285 1.829 -0.135 0.055 RESID 400 (L): -2.991 0.078 -0.359 -0.545 1.352 -1.217 RESID 401 (N): 2.718 0.000 -2.169 0.335 1.194 -0.308 RESID 402 (I): -3.191 0.199 0.890 -0.567 1.547 -0.233 RESID 403 (I): 0.460 -0.185 0.029 -0.092 1.341 -0.471 RESID 404 (R): -1.671 -0.195 1.264 0.427 0.756 0.314 RESID 405 (K): 3.926 -0.573 0.368 0.916 -1.074 -0.137 RESID 406 (E): 1.778 0.058 ----- -0.454 0.789 -0.654 RESID 407 (P): ----- 0.044 0.166 -0.450 1.079 ----- RESID 408 (G): -3.835 ----- 0.062 0.653 ----- -0.096 RESID 409 (Q): -1.254 -0.133 0.557 0.295 -0.297 -0.010 RESID 410 (R): -0.072 0.087 -0.699 0.177 1.864 -0.190 RESID 411 (L): -1.586 -0.314 -2.259 1.248 -0.307 0.199 RESID 412 (L): -2.213 0.764 -0.472 -1.016 4.221 -0.636 RESID 413 (F): -2.385 -0.565 -1.733 1.566 1.934 -0.243 RESID 414 (R): -0.398 0.305 2.706 -1.119 2.165 0.076 RESID 415 (F): -3.854 0.038 -0.084 0.189 2.064 -0.550 RESID 416 (M): -1.957 0.254 -0.197 -1.359 -0.918 -0.163 RESID 417 (K): 3.601 0.224 0.803 -0.048 2.262 0.212 RESID 418 (T): 1.748 -0.088 ----- 1.637 -0.904 -0.067 RESID 419 (P): ----- 0.432 -1.094 -0.400 0.131 ----- RESID 420 (D): -1.150 -0.110 0.663 0.183 0.070 -0.584 RESID 421 (E): 1.435 -0.075 0.237 -0.096 0.742 0.001 RESID 422 (I): -0.371 0.065 1.309 -0.802 0.492 0.219 RESID 423 (M): 2.263 0.067 0.300 -0.569 0.479 0.083 RESID 424 (S): 0.261 0.046 0.356 1.622 0.771 0.251 RESID 425 (G): 1.751 ----- -0.946 -0.157 ----- 0.535 RESID 426 (R): 2.319 -0.210 0.845 0.956 -1.026 0.342 RESID 427 (T): 1.784 -0.024 -0.040 -2.291 0.835 0.373 RESID 428 (D): -0.095 0.119 0.106 -0.571 0.274 -0.102 RESID 429 (R): 0.342 0.027 -0.137 -0.874 -0.195 0.314 RESID 430 (L): 0.471 -0.020 -0.643 -0.200 0.417 0.384 RESID 431 (E): 1.148 -0.072 -0.374 0.116 0.146 -0.531 RESID 432 (H): -0.219 0.013 0.089 0.275 -1.058 0.428 RESID 433 (L): -0.877 -0.202 0.399 0.287 0.485 -0.131 RESID 434 (E): -0.384 0.054 -0.670 -0.334 0.913 -0.186 RESID 435 (S): 2.955 0.165 0.161 0.651 0.419 -0.251 RESID 436 (Q): -0.305 0.033 -0.377 0.215 0.048 0.344 RESID 437 (V): -3.748 -0.049 0.127 -1.083 0.266 -0.855 RESID 438 (L): ----- -0.071 0.784 0.416 0.601 ----- RESID 439 (D): 2.610 -0.074 -0.421 1.178 -0.819 -0.007 RESID 440 (E): 2.417 0.061 -0.568 -0.786 0.205 -0.165 RESID 441 (Q): 3.978 -0.065 0.353 0.917 0.451 0.715 RESID 442 (T): 0.623 -0.002 -0.442 -2.005 0.638 -0.414 RESID 443 (Y): 4.480 -0.166 -0.217 3.089 0.078 0.439 RESID 444 (Q): 2.541 0.073 0.496 -0.447 2.909 -0.417 RESID 445 (E): -0.240 0.335 0.843 1.522 0.237 0.740 RESID 446 (D): -5.856 0.016 0.650 -0.718 -0.979 -0.350 RESID 447 (E): 3.568 -0.144 ----- 1.120 0.206 0.129 RESID 448 (P): ----- -0.149 0.884 0.370 1.223 ----- RESID 449 (T): -5.220 -0.037 0.964 -0.799 0.986 -0.078 RESID 450 (I): -5.030 -0.247 -0.204 1.411 2.054 -0.631 RESID 451 (A): -2.650 -0.103 -0.428 -0.991 0.187 -0.248 RESID 452 (S): 4.336 0.005 ----- -0.291 -0.459 0.675 RESID 453 (P): ----- 0.048 1.239 -0.582 0.362 ----- RESID 454 (V): -3.247 -0.133 ----- 1.339 -0.178 -0.031 RESID 455 (G): 2.638 ----- ----- 0.517 ----- 0.442 RESID 456 (W): -0.619 0.324 ----- -0.301 -0.744 -0.430 RESID 457 (P): ----- -0.039 -0.317 -0.053 -0.027 ----- DATA CS_STAT_INFO N RMS: 2.546 ppm Count: 114 Average Difference: 0.181 +/- 2.551 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 127 Average Difference: 0.013 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.337 ppm Count: 111 Average Difference: -0.170 +/- 1.333 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 121 Average Difference: -0.192 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 117 Average Difference: -0.314 +/- 1.004 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 114 Average Difference: 0.023 +/- 0.481 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 118.033 5.574 RESID 335 (R): HA 4.382 4.382 4.723 -0.341 RESID 335 (R): CA 56.926 56.926 53.912 3.014 RESID 335 (R): H 9.161 9.161 7.965 1.196 RESID 336 (L): N 122.412 122.412 114.716 7.696 RESID 336 (L): CB 42.172 42.172 40.642 1.530 RESID 336 (L): H 8.775 8.775 8.656 0.119 RESID 337 (L): HA 3.669 3.669 4.499 -0.830 RESID 337 (L): CA 59.053 59.053 58.378 0.675 RESID 337 (L): CB 40.447 40.447 42.415 -1.968 RESID 338 (W): N 114.197 114.197 117.972 -3.775 RESID 338 (W): HA 3.747 3.747 4.595 -0.848 RESID 338 (W): CA 60.071 60.071 59.662 0.409 RESID 338 (W): CB 28.481 28.481 28.253 0.228 RESID 338 (W): H 7.595 7.595 7.258 0.337 RESID 339 (D): HA 3.648 3.648 4.618 -0.970 RESID 339 (D): C 177.491 177.491 177.731 -0.240 RESID 339 (D): CA 56.197 56.197 57.288 -1.091 RESID 339 (D): CB 41.702 41.702 40.572 1.130 RESID 340 (Y): N 120.786 120.786 121.777 -0.991 RESID 340 (Y): HA 3.851 3.851 4.088 -0.237 RESID 340 (Y): C 177.016 177.016 177.744 -0.728 RESID 340 (Y): CA 61.921 61.921 60.788 1.133 RESID 340 (Y): CB 39.202 39.202 38.377 0.825 RESID 340 (Y): H 7.929 7.929 7.485 0.444 RESID 341 (V): N 114.828 114.828 119.123 -4.295 RESID 341 (V): HA 2.982 2.982 3.595 -0.613 RESID 341 (V): C 176.795 176.795 177.358 -0.563 RESID 341 (V): CA 66.855 66.855 66.064 0.791 RESID 341 (V): CB 31.152 31.152 31.497 -0.345 RESID 341 (V): H 8.291 8.291 8.242 0.049 RESID 342 (Y): N 119.177 119.177 120.097 -0.920 RESID 342 (Y): HA 3.617 3.617 3.885 -0.268 RESID 342 (Y): C 178.765 178.765 176.852 1.913 RESID 342 (Y): CA 62.960 62.960 60.985 1.975 RESID 342 (Y): CB 38.232 38.232 38.279 -0.047 RESID 342 (Y): H 7.712 7.712 7.898 -0.186 RESID 343 (Q): N 118.873 118.873 118.127 0.746 RESID 343 (Q): HA 3.833 3.833 4.005 -0.172 RESID 343 (Q): C 179.917 179.917 178.710 1.207 RESID 343 (Q): CA 58.821 58.821 58.180 0.641 RESID 343 (Q): CB 27.649 27.649 28.634 -0.985 RESID 343 (Q): H 8.076 8.076 7.726 0.350 RESID 344 (L): N 121.381 121.381 120.565 0.816 RESID 344 (L): HA 3.611 3.611 3.761 -0.150 RESID 344 (L): C 179.861 179.861 179.183 0.678 RESID 344 (L): CA 58.121 58.121 57.221 0.900 RESID 344 (L): CB 41.382 41.382 41.535 -0.153 RESID 344 (L): H 7.772 7.772 7.561 0.211 RESID 345 (L): N 116.801 116.801 115.823 0.978 RESID 345 (L): HA 3.513 3.513 3.986 -0.473 RESID 345 (L): C 178.221 178.221 177.831 0.390 RESID 345 (L): CA 56.568 56.568 56.777 -0.209 RESID 345 (L): CB 41.431 41.431 41.258 0.173 RESID 345 (L): H 7.546 7.546 7.451 0.095 RESID 346 (S): N 112.511 112.511 111.597 0.914 RESID 346 (S): HA 4.542 4.542 4.513 0.029 RESID 346 (S): C 172.510 172.510 174.075 -1.565 RESID 346 (S): CA 58.891 58.891 58.515 0.376 RESID 346 (S): CB 63.993 63.993 63.760 0.233 RESID 346 (S): H 7.277 7.277 7.408 -0.131 RESID 347 (D): N 122.234 122.234 120.875 1.359 RESID 347 (D): HA 4.969 4.969 4.899 0.070 RESID 347 (D): C 175.703 175.703 176.273 -0.570 RESID 347 (D): CA 52.761 52.761 53.454 -0.693 RESID 347 (D): CB 43.427 43.427 44.028 -0.601 RESID 347 (D): H 7.353 7.353 7.567 -0.214 RESID 348 (S): N 120.139 120.139 119.493 0.646 RESID 348 (S): HA 4.371 4.371 4.316 0.055 RESID 348 (S): C 176.259 176.259 176.179 0.080 RESID 348 (S): CA 61.131 61.131 60.197 0.934 RESID 348 (S): CB 63.177 63.177 63.076 0.101 RESID 348 (S): H 8.691 8.691 8.819 -0.128 RESID 349 (R): N 122.716 122.716 122.908 -0.192 RESID 349 (R): HA 4.114 4.114 3.855 0.259 RESID 349 (R): C 178.154 178.154 178.204 -0.050 RESID 349 (R): CA 58.531 58.531 58.686 -0.155 RESID 349 (R): CB 29.794 29.794 29.602 0.193 RESID 349 (R): H 8.586 8.586 7.670 0.916 RESID 350 (Y): N 116.201 116.201 116.605 -0.404 RESID 350 (Y): HA 4.883 4.883 4.832 0.051 RESID 350 (Y): C 177.029 177.029 176.123 0.906 RESID 350 (Y): CA 58.741 58.741 56.164 2.577 RESID 350 (Y): CB 37.642 37.642 36.440 1.202 RESID 350 (Y): H 8.291 8.291 7.405 0.886 RESID 351 (E): N 120.803 120.803 120.220 0.583 RESID 351 (E): HA 4.466 4.466 4.315 0.151 RESID 351 (E): C 176.324 176.324 177.052 -0.728 RESID 351 (E): CA 59.132 59.132 58.569 0.563 RESID 351 (E): CB 29.864 29.864 28.896 0.968 RESID 351 (E): H 7.513 7.513 7.785 -0.272 RESID 352 (N): N 114.531 114.531 115.256 -0.725 RESID 352 (N): HA 4.492 4.492 4.619 -0.127 RESID 352 (N): C 174.497 174.497 175.388 -0.891 RESID 352 (N): CA 54.122 54.122 53.747 0.375 RESID 352 (N): CB 36.935 36.935 38.946 -2.011 RESID 352 (N): H 8.649 8.649 8.165 0.484 RESID 353 (F): N 115.501 115.501 116.471 -0.970 RESID 353 (F): HA 4.751 4.751 4.584 0.167 RESID 353 (F): C 176.442 176.442 174.972 1.470 RESID 353 (F): CB 41.502 41.502 41.945 -0.443 RESID 353 (F): H 8.555 8.555 7.964 0.591 RESID 354 (I): N 120.734 120.734 118.032 2.702 RESID 354 (I): HA 5.059 5.059 5.001 0.058 RESID 354 (I): C 179.332 179.332 173.126 6.206 RESID 354 (I): CA 59.831 59.831 60.432 -0.601 RESID 354 (I): CB 40.623 40.623 41.910 -1.287 RESID 354 (I): H 8.428 8.428 8.805 -0.377 RESID 355 (R): N 121.187 121.187 123.597 -2.410 RESID 355 (R): HA 4.904 4.904 4.849 0.055 RESID 355 (R): C 175.152 175.152 174.142 1.010 RESID 355 (R): CA 54.529 54.529 54.397 0.132 RESID 355 (R): CB 33.599 33.599 33.588 0.011 RESID 355 (R): H 8.671 8.671 8.877 -0.206 RESID 356 (W): N 122.024 122.024 122.727 -0.703 RESID 356 (W): HA 4.884 4.884 4.746 0.138 RESID 356 (W): C 176.642 176.642 176.801 -0.159 RESID 356 (W): CA 57.960 57.960 57.888 0.072 RESID 356 (W): CB 30.634 30.634 29.721 0.913 RESID 356 (W): H 9.159 9.159 8.873 0.286 RESID 357 (E): N 125.331 125.331 124.561 0.770 RESID 357 (E): HA 4.681 4.681 4.450 0.231 RESID 357 (E): C 176.775 176.775 176.232 0.543 RESID 357 (E): CA 56.990 56.990 58.043 -1.053 RESID 357 (E): CB 31.579 31.579 31.099 0.480 RESID 357 (E): H 9.504 9.504 8.694 0.810 RESID 358 (D): N 116.213 116.213 119.035 -2.822 RESID 358 (D): HA 4.771 4.771 4.883 -0.112 RESID 358 (D): C 176.167 176.167 175.423 0.744 RESID 358 (D): CA 53.541 53.541 53.764 -0.223 RESID 358 (D): CB 41.932 41.932 42.255 -0.323 RESID 358 (D): H 7.846 7.846 8.376 -0.530 RESID 359 (K): N 127.762 127.762 125.811 1.951 RESID 359 (K): HA 3.157 3.157 3.331 -0.174 RESID 359 (K): C 178.776 178.776 177.834 0.942 RESID 359 (K): CA 60.229 60.229 59.098 1.131 RESID 359 (K): CB 32.734 32.734 32.110 0.624 RESID 359 (K): H 9.216 9.216 8.472 0.744 RESID 360 (E): N 119.601 119.601 118.510 1.091 RESID 360 (E): HA 3.925 3.925 4.044 -0.119 RESID 360 (E): C 178.684 178.684 178.066 0.618 RESID 360 (E): CA 59.570 59.570 58.682 0.888 RESID 360 (E): CB 29.177 29.177 29.327 -0.150 RESID 360 (E): H 8.340 8.340 8.439 -0.099 RESID 361 (S): N 113.301 113.301 112.908 0.393 RESID 361 (S): HA 4.494 4.494 4.401 0.093 RESID 361 (S): C 172.357 172.357 173.270 -0.913 RESID 361 (S): CA 58.807 58.807 59.757 -0.950 RESID 361 (S): CB 63.768 63.768 63.713 0.055 RESID 361 (S): H 7.463 7.463 8.023 -0.560 RESID 362 (K): N 115.170 115.170 114.230 0.940 RESID 362 (K): HA 3.910 3.910 4.261 -0.351 RESID 362 (K): C 175.500 175.500 175.464 0.036 RESID 362 (K): CA 57.630 57.630 57.098 0.532 RESID 362 (K): CB 29.801 29.801 30.006 -0.205 RESID 362 (K): H 7.752 7.752 7.601 0.151 RESID 363 (I): N 118.274 118.274 121.104 -2.830 RESID 363 (I): HA 5.375 5.375 5.029 0.346 RESID 363 (I): C 177.068 177.068 175.719 1.349 RESID 363 (I): CA 60.428 60.428 60.481 -0.053 RESID 363 (I): CB 40.206 40.206 37.800 2.406 RESID 363 (I): H 8.262 8.262 8.197 0.065 RESID 364 (F): N 128.285 128.285 126.628 1.657 RESID 364 (F): HA 5.566 5.566 5.232 0.334 RESID 364 (F): C 179.560 179.560 172.961 6.599 RESID 364 (F): CA 55.080 55.080 55.121 -0.041 RESID 364 (F): CB 44.097 44.097 42.621 1.476 RESID 364 (F): H 9.936 9.936 9.243 0.693 RESID 365 (R): N 120.953 120.953 123.767 -2.814 RESID 365 (R): HA 5.484 5.484 4.599 0.885 RESID 365 (R): C 176.522 176.522 174.585 1.937 RESID 365 (R): CA 53.584 53.584 53.560 0.024 RESID 365 (R): CB 36.439 36.439 33.637 2.802 RESID 365 (R): H 9.430 9.430 9.116 0.314 RESID 366 (I): N 125.455 125.455 128.485 -3.030 RESID 366 (I): HA 4.201 4.201 4.024 0.177 RESID 366 (I): C 173.923 173.923 175.305 -1.382 RESID 366 (I): CA 63.110 63.110 62.180 0.930 RESID 366 (I): CB 37.964 37.964 37.369 0.595 RESID 366 (I): H 8.639 8.639 8.177 0.462 RESID 367 (V): N 129.251 129.251 128.674 0.577 RESID 367 (V): HA 3.674 3.674 3.827 -0.153 RESID 367 (V): C 175.948 175.948 176.151 -0.203 RESID 367 (V): CA 64.171 64.171 64.826 -0.656 RESID 367 (V): CB 32.870 32.870 32.114 0.756 RESID 367 (V): H 7.839 7.839 8.389 -0.550 RESID 368 (D): N 114.991 114.991 118.988 -3.997 RESID 368 (D): HA 5.213 5.213 5.012 0.201 RESID 368 (D): CA 50.242 50.242 50.855 -0.613 RESID 368 (D): CB 42.169 42.169 42.044 0.125 RESID 368 (D): H 7.279 7.279 8.023 -0.744 RESID 369 (P): HA 3.794 3.794 4.380 -0.586 RESID 369 (P): C 178.037 178.037 178.351 -0.314 RESID 369 (P): CA 65.619 65.619 65.895 -0.276 RESID 369 (P): CB 31.057 31.057 31.819 -0.762 RESID 370 (N): N 115.439 115.439 115.472 -0.033 RESID 370 (N): HA 4.596 4.596 4.518 0.078 RESID 370 (N): C 178.570 178.570 177.411 1.159 RESID 370 (N): CA 56.501 56.501 56.133 0.368 RESID 370 (N): CB 38.012 38.012 38.138 -0.126 RESID 370 (N): H 8.121 8.121 8.573 -0.452 RESID 371 (G): N 111.317 111.317 108.764 2.553 RESID 371 (G): C 176.090 176.090 176.430 -0.340 RESID 371 (G): CA 47.932 47.932 46.955 0.977 RESID 371 (G): H 8.622 8.622 8.599 0.023 RESID 372 (L): N 122.892 122.892 123.872 -0.980 RESID 372 (L): HA 4.031 4.031 4.287 -0.256 RESID 372 (L): C 177.766 177.766 178.869 -1.103 RESID 372 (L): CA 57.830 57.830 57.816 0.014 RESID 372 (L): CB 42.132 42.132 41.346 0.786 RESID 372 (L): H 8.881 8.881 8.666 0.215 RESID 373 (A): N 120.112 120.112 121.198 -1.086 RESID 373 (A): HA 4.458 4.458 4.164 0.294 RESID 373 (A): C 179.093 179.093 180.146 -1.053 RESID 373 (A): CA 55.451 55.451 55.112 0.339 RESID 373 (A): CB 18.324 18.324 18.498 -0.174 RESID 373 (A): H 8.072 8.072 8.772 -0.700 RESID 374 (R): N 117.916 117.916 119.060 -1.144 RESID 374 (R): HA 4.093 4.093 4.096 -0.003 RESID 374 (R): C 179.473 179.473 179.011 0.462 RESID 374 (R): CA 59.372 59.372 59.640 -0.268 RESID 374 (R): CB 30.114 30.114 30.226 -0.112 RESID 374 (R): H 7.769 7.769 7.730 0.039 RESID 375 (L): N 121.489 121.489 120.686 0.803 RESID 375 (L): HA 4.007 4.007 4.042 -0.035 RESID 375 (L): C 180.049 180.049 179.172 0.877 RESID 375 (L): CA 58.390 58.390 57.992 0.397 RESID 375 (L): CB 41.552 41.552 41.813 -0.261 RESID 375 (L): H 7.903 7.903 8.391 -0.488 RESID 376 (W): N 121.466 121.466 120.874 0.592 RESID 376 (W): HA 4.089 4.089 3.805 0.284 RESID 376 (W): C 177.939 177.939 178.280 -0.341 RESID 376 (W): CA 60.022 60.022 60.541 -0.520 RESID 376 (W): CB 28.817 28.817 29.037 -0.220 RESID 376 (W): H 8.633 8.633 8.821 -0.188 RESID 377 (G): N 105.142 105.142 106.507 -1.365 RESID 377 (G): C 176.128 176.128 175.714 0.414 RESID 377 (G): CA 48.035 48.035 46.993 1.042 RESID 377 (G): H 8.828 8.828 8.435 0.393 RESID 378 (N): N 120.327 120.327 120.854 -0.527 RESID 378 (N): HA 4.402 4.402 4.372 0.030 RESID 378 (N): C 178.625 178.625 177.626 0.999 RESID 378 (N): CA 56.231 56.231 55.680 0.551 RESID 378 (N): CB 38.132 38.132 38.387 -0.255 RESID 378 (N): H 8.212 8.212 8.106 0.106 RESID 379 (H): N 121.871 121.871 119.653 2.218 RESID 379 (H): HA 4.205 4.205 4.307 -0.102 RESID 379 (H): C 176.086 176.086 175.822 0.264 RESID 379 (H): CA 59.390 59.390 58.176 1.214 RESID 379 (H): CB 29.564 29.564 29.763 -0.199 RESID 379 (H): H 8.094 8.094 7.197 0.897 RESID 380 (K): N 115.181 115.181 117.120 -1.939 RESID 380 (K): HA 3.911 3.911 4.073 -0.162 RESID 380 (K): C 175.348 175.348 175.125 0.223 RESID 380 (K): CA 53.632 53.632 54.177 -0.545 RESID 380 (K): CB 30.742 30.742 30.896 -0.154 RESID 380 (K): H 7.482 7.482 7.403 0.079 RESID 381 (N): N 116.362 116.362 114.216 2.146 RESID 381 (N): HA 4.259 4.259 4.112 0.147 RESID 381 (N): C 174.400 174.400 174.507 -0.107 RESID 381 (N): CA 54.312 54.312 54.143 0.169 RESID 381 (N): CB 37.272 37.272 36.644 0.628 RESID 381 (N): H 7.753 7.753 7.678 0.075 RESID 382 (R): N 117.723 117.723 119.514 -1.791 RESID 382 (R): HA 4.658 4.658 4.574 0.084 RESID 382 (R): C 176.209 176.209 176.406 -0.197 RESID 382 (R): CA 53.668 53.668 54.746 -1.078 RESID 382 (R): CB 32.212 32.212 30.570 1.642 RESID 382 (R): H 8.476 8.476 8.175 0.301 RESID 383 (T): N 114.109 114.109 115.275 -1.166 RESID 383 (T): HA 4.221 4.221 4.249 -0.028 RESID 383 (T): C 174.644 174.644 175.173 -0.529 RESID 383 (T): CA 62.187 62.187 63.336 -1.149 RESID 383 (T): CB 69.710 69.710 69.393 0.317 RESID 383 (T): H 8.333 8.333 8.469 -0.136 RESID 384 (N): N 118.768 118.768 120.032 -1.264 RESID 384 (N): HA 4.609 4.609 4.871 -0.262 RESID 384 (N): C 174.975 174.975 173.502 1.473 RESID 384 (N): CA 53.193 53.193 52.803 0.390 RESID 384 (N): CB 37.632 37.632 39.990 -2.358 RESID 384 (N): H 8.521 8.521 8.142 0.379 RESID 385 (M): N 119.621 119.621 122.908 -3.287 RESID 385 (M): HA 4.566 4.566 4.742 -0.176 RESID 385 (M): C 175.078 175.078 174.418 0.660 RESID 385 (M): CA 55.298 55.298 54.698 0.600 RESID 385 (M): CB 31.244 31.244 35.498 -4.254 RESID 385 (M): H 8.162 8.162 8.481 -0.319 RESID 386 (T): N 113.114 113.114 120.994 -7.880 RESID 386 (T): HA 4.824 4.824 4.677 0.147 RESID 386 (T): C 175.549 175.549 175.259 0.290 RESID 386 (T): CA 59.060 59.060 60.880 -1.820 RESID 386 (T): CB 72.290 72.290 70.854 1.436 RESID 386 (T): H 7.031 7.031 8.227 -1.196 RESID 387 (Y): N 123.401 123.401 125.523 -2.122 RESID 387 (Y): HA 4.134 4.134 4.123 0.011 RESID 387 (Y): C 177.304 177.304 177.216 0.088 RESID 387 (Y): CA 62.300 62.300 63.071 -0.771 RESID 387 (Y): CB 37.359 37.359 38.701 -1.342 RESID 387 (Y): H 9.691 9.691 9.103 0.588 RESID 388 (E): N 120.999 120.999 116.630 4.369 RESID 388 (E): HA 3.823 3.823 4.169 -0.346 RESID 388 (E): C 179.213 179.213 178.306 0.907 RESID 388 (E): CA 60.477 60.477 59.455 1.022 RESID 388 (E): CB 28.895 28.895 28.579 0.316 RESID 388 (E): H 8.838 8.838 9.126 -0.288 RESID 389 (K): N 118.962 118.962 116.658 2.304 RESID 389 (K): HA 3.939 3.939 4.240 -0.301 RESID 389 (K): C 178.797 178.797 178.360 0.437 RESID 389 (K): CA 60.065 60.065 58.160 1.905 RESID 389 (K): CB 33.378 33.378 32.865 0.513 RESID 389 (K): H 7.506 7.506 7.793 -0.287 RESID 390 (M): N 120.087 120.087 119.218 0.869 RESID 390 (M): HA 3.869 3.869 4.328 -0.459 RESID 390 (M): C 178.146 178.146 177.457 0.689 RESID 390 (M): CA 59.776 59.776 58.238 1.538 RESID 390 (M): CB 33.462 33.462 33.083 0.379 RESID 390 (M): H 8.051 8.051 7.808 0.243 RESID 391 (S): N 114.537 114.537 115.146 -0.609 RESID 391 (S): HA 3.786 3.786 3.811 -0.025 RESID 391 (S): C 176.380 176.380 176.010 0.370 RESID 391 (S): CA 61.600 61.600 60.645 0.955 RESID 391 (S): CB 62.251 62.251 62.910 -0.659 RESID 391 (S): H 8.853 8.853 8.612 0.241 RESID 392 (R): N 122.214 122.214 121.545 0.669 RESID 392 (R): HA 3.928 3.928 4.031 -0.103 RESID 392 (R): C 178.732 178.732 178.207 0.525 RESID 392 (R): CA 59.490 59.490 58.553 0.937 RESID 392 (R): CB 30.207 30.207 29.358 0.849 RESID 392 (R): H 7.471 7.471 7.697 -0.226 RESID 393 (A): N 121.091 121.091 121.187 -0.096 RESID 393 (A): HA 4.162 4.162 4.202 -0.040 RESID 393 (A): C 179.699 179.699 179.442 0.257 RESID 393 (A): CA 54.722 54.722 54.399 0.323 RESID 393 (A): CB 18.154 18.154 18.277 -0.123 RESID 393 (A): H 7.376 7.376 7.421 -0.045 RESID 394 (L): N 117.568 117.568 118.615 -1.047 RESID 394 (L): HA 3.777 3.777 2.989 0.788 RESID 394 (L): C 178.085 178.085 178.379 -0.294 RESID 394 (L): CA 58.075 58.075 56.664 1.411 RESID 394 (L): CB 41.052 41.052 41.060 -0.008 RESID 394 (L): H 7.853 7.853 6.992 0.861 RESID 395 (R): N 116.111 116.111 118.218 -2.107 RESID 395 (R): HA 3.529 3.529 3.996 -0.467 RESID 395 (R): C 179.519 179.519 178.800 0.719 RESID 395 (R): CA 59.133 59.133 58.795 0.337 RESID 395 (R): CB 30.004 30.004 29.364 0.640 RESID 395 (R): H 7.521 7.521 8.019 -0.498 RESID 396 (H): N 118.081 118.081 117.754 0.327 RESID 396 (H): HA 4.436 4.436 4.485 -0.049 RESID 396 (H): C 177.826 177.826 177.710 0.116 RESID 396 (H): CA 59.063 59.063 59.899 -0.836 RESID 396 (H): CB 30.154 30.154 30.115 0.039 RESID 396 (H): H 7.241 7.241 7.586 -0.345 RESID 397 (Y): N 116.301 116.301 119.431 -3.130 RESID 397 (Y): HA 4.128 4.128 4.254 -0.126 RESID 397 (Y): C 179.075 179.075 178.092 0.983 RESID 397 (Y): CA 61.525 61.525 59.379 2.146 RESID 397 (Y): CB 37.522 37.522 36.600 0.922 RESID 397 (Y): H 7.532 7.532 7.498 0.034 RESID 398 (Y): N 121.389 121.389 117.788 3.601 RESID 398 (Y): HA 5.474 5.474 4.784 0.690 RESID 398 (Y): C 172.285 172.285 178.235 -5.950 RESID 398 (Y): CA 57.651 57.651 59.531 -1.880 RESID 398 (Y): CB 37.055 37.055 37.592 -0.537 RESID 398 (Y): H 8.061 8.061 7.592 0.469 RESID 399 (K): N 121.098 121.098 118.070 3.028 RESID 399 (K): HA 4.125 4.125 4.255 -0.130 RESID 399 (K): C 178.122 178.122 178.039 0.083 RESID 399 (K): CA 58.801 58.801 57.208 1.593 RESID 399 (K): CB 32.242 32.242 32.235 0.007 RESID 399 (K): H 7.799 7.799 7.730 0.069 RESID 400 (L): N 116.117 116.117 118.606 -2.489 RESID 400 (L): HA 4.312 4.312 4.377 -0.065 RESID 400 (L): C 175.903 175.903 176.156 -0.253 RESID 400 (L): CA 54.642 54.642 54.626 0.016 RESID 400 (L): CB 42.796 42.796 40.957 1.839 RESID 400 (L): H 7.257 7.257 8.105 -0.848 RESID 401 (N): N 115.181 115.181 112.733 2.448 RESID 401 (N): HA 4.368 4.368 4.363 0.005 RESID 401 (N): C 173.597 173.597 175.774 -2.177 RESID 401 (N): CA 54.622 54.622 54.303 0.319 RESID 401 (N): CB 37.252 37.252 36.191 1.060 RESID 401 (N): H 8.061 8.061 7.682 0.379 RESID 402 (I): N 114.031 114.031 117.210 -3.179 RESID 402 (I): HA 4.128 4.128 3.940 0.188 RESID 402 (I): C 176.467 176.467 175.548 0.919 RESID 402 (I): CA 63.720 63.720 64.328 -0.608 RESID 402 (I): CB 40.491 40.491 39.075 1.416 RESID 402 (I): H 8.104 8.104 8.125 -0.021 RESID 403 (I): N 116.973 116.973 117.232 -0.259 RESID 403 (I): HA 5.014 5.014 5.240 -0.227 RESID 403 (I): C 174.039 174.039 174.101 -0.062 RESID 403 (I): CA 59.357 59.357 59.451 -0.094 RESID 403 (I): CB 43.362 43.362 41.403 1.959 RESID 403 (I): H 7.099 7.099 7.583 -0.484 RESID 404 (R): N 123.639 123.639 125.741 -2.102 RESID 404 (R): HA 4.771 4.771 4.874 -0.103 RESID 404 (R): C 174.917 174.917 174.467 0.450 RESID 404 (R): CA 54.261 54.261 54.103 0.158 RESID 404 (R): CB 34.689 34.689 33.256 1.433 RESID 404 (R): H 8.983 8.983 8.676 0.307 RESID 405 (K): N 125.665 125.665 122.159 3.506 RESID 405 (K): HA 4.071 4.071 4.587 -0.516 RESID 405 (K): C 176.525 176.525 176.355 0.170 RESID 405 (K): CA 56.470 56.470 56.337 0.133 RESID 405 (K): CB 32.649 32.649 32.945 -0.296 RESID 405 (K): H 8.263 8.263 8.433 -0.170 RESID 406 (E): N 128.072 128.072 124.716 3.356 RESID 406 (E): HA 4.432 4.432 4.427 0.005 RESID 406 (E): CA 53.747 53.747 54.549 -0.802 RESID 406 (E): CB 29.914 29.914 29.477 0.437 RESID 406 (E): H 8.024 8.024 8.885 -0.861 RESID 407 (P): HA 4.282 4.282 4.305 -0.023 RESID 407 (P): C 177.719 177.719 177.217 0.502 RESID 407 (P): CA 63.407 63.407 64.212 -0.805 RESID 407 (P): CB 32.184 32.184 31.338 0.846 RESID 408 (G): N 109.716 109.716 113.290 -3.574 RESID 408 (G): C 174.053 174.053 174.529 -0.476 RESID 408 (G): CA 45.519 45.519 45.390 0.129 RESID 408 (G): H 8.531 8.531 8.540 -0.009 RESID 409 (Q): N 116.964 116.964 118.393 -1.429 RESID 409 (Q): HA 4.488 4.488 4.623 -0.135 RESID 409 (Q): C 175.390 175.390 175.443 -0.053 RESID 409 (Q): CA 54.359 54.359 54.253 0.106 RESID 409 (Q): CB 31.202 31.202 30.852 0.350 RESID 409 (Q): H 7.559 7.559 7.760 -0.201 RESID 410 (R): N 120.457 120.457 120.261 0.196 RESID 410 (R): HA 4.262 4.262 4.292 -0.030 RESID 410 (R): C 176.270 176.270 177.011 -0.741 RESID 410 (R): CA 56.821 56.821 56.727 0.094 RESID 410 (R): CB 31.502 31.502 29.460 2.042 RESID 410 (R): H 8.251 8.251 8.476 -0.225 RESID 411 (L): N 119.348 119.348 120.828 -1.480 RESID 411 (L): HA 4.023 4.023 4.478 -0.455 RESID 411 (L): C 173.279 173.279 175.493 -2.214 RESID 411 (L): CA 55.030 55.030 53.652 1.378 RESID 411 (L): CB 40.335 40.335 41.040 -0.705 RESID 411 (L): H 8.435 8.435 8.175 0.260 RESID 412 (L): N 119.070 119.070 121.510 -2.440 RESID 412 (L): HA 5.013 5.013 4.314 0.699 RESID 412 (L): C 175.361 175.361 175.631 -0.270 RESID 412 (L): CA 53.212 53.212 53.980 -0.768 RESID 412 (L): CB 45.471 45.471 41.415 4.056 RESID 412 (L): H 6.751 6.751 7.387 -0.636 RESID 413 (F): N 122.184 122.184 124.651 -2.467 RESID 413 (F): HA 4.865 4.865 5.499 -0.634 RESID 413 (F): C 172.849 172.849 174.645 -1.796 RESID 413 (F): CA 55.921 55.921 54.322 1.599 RESID 413 (F): CB 44.569 44.569 42.684 1.885 RESID 413 (F): H 8.661 8.661 8.963 -0.302 RESID 414 (R): N 119.461 119.461 119.933 -0.472 RESID 414 (R): HA 5.581 5.581 5.318 0.263 RESID 414 (R): C 177.641 177.641 174.995 2.646 RESID 414 (R): CA 54.239 54.239 55.158 -0.920 RESID 414 (R): CB 36.198 36.198 34.026 2.172 RESID 414 (R): H 9.098 9.098 9.047 0.051 RESID 415 (F): N 124.274 124.274 128.254 -3.980 RESID 415 (F): HA 5.027 5.027 5.177 -0.150 RESID 415 (F): C 176.117 176.117 176.761 -0.644 RESID 415 (F): CA 59.657 59.657 58.183 1.474 RESID 415 (F): CB 40.819 40.819 38.436 2.383 RESID 415 (F): H 8.928 8.928 9.778 -0.850 RESID 416 (M): N 121.081 121.081 124.391 -3.310 RESID 416 (M): HA 4.656 4.656 4.337 0.319 RESID 416 (M): C 176.444 176.444 176.575 -0.131 RESID 416 (M): CA 54.681 54.681 57.490 -2.809 RESID 416 (M): CB 31.698 31.698 32.329 -0.631 RESID 416 (M): H 8.676 8.676 8.761 -0.085 RESID 417 (K): N 117.772 117.772 114.513 3.259 RESID 417 (K): HA 4.899 4.899 4.792 0.107 RESID 417 (K): C 175.621 175.621 175.727 -0.106 RESID 417 (K): CA 54.522 54.522 54.505 0.017 RESID 417 (K): CB 37.905 37.905 35.878 2.027 RESID 417 (K): H 7.624 7.624 7.423 0.201 RESID 418 (T): N 112.426 112.426 111.805 0.621 RESID 418 (T): HA 4.372 4.372 4.337 0.035 RESID 418 (T): CA 59.786 59.786 58.630 1.156 RESID 418 (T): CB 68.040 68.040 67.665 0.375 RESID 418 (T): H 8.787 8.787 9.317 -0.530 RESID 419 (P): HA 3.654 3.654 2.886 0.768 RESID 419 (P): C 177.412 177.412 178.563 -1.151 RESID 419 (P): CA 65.712 65.712 66.622 -0.910 RESID 419 (P): CB 31.762 31.762 31.740 0.022 RESID 420 (D): N 114.221 114.221 114.101 0.120 RESID 420 (D): HA 4.224 4.224 4.286 -0.062 RESID 420 (D): C 178.341 178.341 177.749 0.592 RESID 420 (D): CA 56.657 56.657 57.094 -0.437 RESID 420 (D): CB 40.642 40.642 40.643 -0.001 RESID 420 (D): H 7.958 7.958 8.480 -0.522 RESID 421 (E): N 119.443 119.443 117.910 1.533 RESID 421 (E): HA 4.006 4.006 4.035 -0.029 RESID 421 (E): C 179.238 179.238 178.943 0.295 RESID 421 (E): CA 58.458 58.458 58.335 0.123 RESID 421 (E): CB 30.774 30.774 29.689 1.085 RESID 421 (E): H 7.628 7.628 7.487 0.141 RESID 422 (I): N 120.617 120.617 121.020 -0.403 RESID 422 (I): HA 3.589 3.589 3.561 0.028 RESID 422 (I): C 178.124 178.124 177.156 0.968 RESID 422 (I): CA 63.878 63.878 64.707 -0.829 RESID 422 (I): CB 38.142 38.142 37.788 0.354 RESID 422 (I): H 7.896 7.896 7.617 0.279 RESID 423 (M): N 117.857 117.857 116.394 1.463 RESID 423 (M): HA 4.365 4.365 4.366 -0.001 RESID 423 (M): C 177.009 177.009 176.825 0.184 RESID 423 (M): CA 56.527 56.527 56.977 -0.451 RESID 423 (M): CB 32.617 32.617 31.982 0.635 RESID 423 (M): H 8.161 8.161 8.115 0.046 RESID 424 (S): N 114.591 114.591 114.148 0.443 RESID 424 (S): HA 4.406 4.406 4.377 0.029 RESID 424 (S): C 175.262 175.262 175.060 0.202 RESID 424 (S): CA 59.482 59.482 60.060 -0.578 RESID 424 (S): CB 63.466 63.466 63.625 -0.159 RESID 424 (S): H 7.744 7.744 7.823 -0.079 RESID 425 (G): N 109.590 109.590 108.515 1.075 RESID 425 (G): C 174.197 174.197 175.393 -1.196 RESID 425 (G): CA 45.122 45.122 46.298 -1.176 RESID 425 (G): H 7.970 7.970 7.852 0.118 RESID 426 (R): N 119.792 119.792 123.020 -3.228 RESID 426 (R): HA 4.567 4.567 4.408 0.159 RESID 426 (R): C 177.866 177.866 177.791 0.075 RESID 426 (R): CA 55.757 55.757 55.598 0.159 RESID 426 (R): CB 30.059 30.059 29.122 0.937 RESID 426 (R): H 8.144 8.144 8.249 -0.105 RESID 427 (T): N 114.770 114.770 111.576 3.194 RESID 427 (T): HA 4.221 4.221 4.295 -0.074 RESID 427 (T): C 175.449 175.449 175.725 -0.276 RESID 427 (T): CA 63.411 63.411 65.371 -1.960 RESID 427 (T): CB 69.080 69.080 68.579 0.502 RESID 427 (T): H 8.427 8.427 8.033 0.394 RESID 428 (D): N 122.017 122.017 121.710 0.307 RESID 428 (D): HA 4.404 4.404 4.304 0.100 RESID 428 (D): C 178.042 178.042 178.096 -0.054 RESID 428 (D): CA 56.438 56.438 57.583 -1.145 RESID 428 (D): CB 40.012 40.012 40.161 -0.149 RESID 428 (D): H 8.659 8.659 8.075 0.584 RESID 429 (R): N 120.083 120.083 119.839 0.244 RESID 429 (R): HA 4.190 4.190 4.148 0.042 RESID 429 (R): C 178.236 178.236 178.434 -0.198 RESID 429 (R): CA 58.307 58.307 58.757 -0.450 RESID 429 (R): CB 30.073 30.073 30.120 -0.047 RESID 429 (R): H 8.011 8.011 7.787 0.224 RESID 430 (L): N 119.784 119.784 120.642 -0.858 RESID 430 (L): HA 4.048 4.048 4.061 -0.013 RESID 430 (L): C 178.209 178.209 178.727 -0.518 RESID 430 (L): CA 57.535 57.535 57.862 -0.327 RESID 430 (L): CB 42.218 42.218 41.828 0.390 RESID 430 (L): H 7.667 7.667 7.579 0.088 RESID 431 (E): N 119.434 119.434 118.201 1.233 RESID 431 (E): HA 3.962 3.962 4.017 -0.055 RESID 431 (E): C 178.773 178.773 179.298 -0.525 RESID 431 (E): CA 59.470 59.470 59.628 -0.158 RESID 431 (E): CB 29.667 29.667 29.343 0.324 RESID 431 (E): H 8.339 8.339 8.673 -0.334 RESID 432 (H): N 118.026 118.026 118.475 -0.449 RESID 432 (H): HA 4.463 4.463 4.439 0.024 RESID 432 (H): C 177.322 177.322 177.401 -0.079 RESID 432 (H): CA 58.432 58.432 58.881 -0.449 RESID 432 (H): CB 29.237 29.237 30.401 -1.164 RESID 432 (H): H 7.995 7.995 7.562 0.433 RESID 433 (L): N 120.785 120.785 121.723 -0.938 RESID 433 (L): HA 3.971 3.971 4.209 -0.238 RESID 433 (L): C 179.014 179.014 178.668 0.346 RESID 433 (L): CA 57.570 57.570 57.305 0.265 RESID 433 (L): CB 41.606 41.606 41.212 0.394 RESID 433 (L): H 8.077 8.077 8.106 -0.029 RESID 434 (E): N 119.107 119.107 119.535 -0.428 RESID 434 (E): HA 4.025 4.025 3.947 0.078 RESID 434 (E): C 178.187 178.187 178.715 -0.528 RESID 434 (E): CA 60.221 60.221 60.722 -0.501 RESID 434 (E): CB 30.104 30.104 29.189 0.915 RESID 434 (E): H 8.443 8.443 8.534 -0.091 RESID 435 (S): N 114.129 114.129 111.508 2.621 RESID 435 (S): HA 4.204 4.204 4.077 0.127 RESID 435 (S): C 175.924 175.924 176.013 -0.089 RESID 435 (S): CA 61.303 61.303 61.241 0.062 RESID 435 (S): CB 63.070 63.070 62.392 0.678 RESID 435 (S): H 8.041 8.041 8.463 -0.422 RESID 436 (Q): N 120.201 120.201 120.450 -0.249 RESID 436 (Q): HA 4.124 4.124 4.152 -0.028 RESID 436 (Q): C 178.242 178.242 178.263 -0.021 RESID 436 (Q): CA 58.242 58.242 58.148 0.094 RESID 436 (Q): CB 29.001 29.001 29.165 -0.164 RESID 436 (Q): H 7.823 7.823 7.670 0.153 RESID 437 (V): N 117.503 117.503 120.721 -3.218 RESID 437 (V): HA 3.955 3.955 3.941 0.014 RESID 437 (V): C 177.462 177.462 177.144 0.318 RESID 437 (V): CA 64.414 64.414 65.667 -1.253 RESID 437 (V): CB 32.192 32.192 31.895 0.297 RESID 437 (V): H 7.711 7.711 8.574 -0.863 RESID 438 (L): HA 4.072 4.072 4.097 -0.025 RESID 438 (L): C 177.614 177.614 177.040 0.574 RESID 438 (L): CA 56.521 56.521 56.471 0.050 RESID 438 (L): CB 42.149 42.149 41.452 0.697 RESID 439 (D): N 118.500 118.500 116.869 1.631 RESID 439 (D): HA 4.685 4.685 4.506 0.179 RESID 439 (D): C 176.372 176.372 177.842 -1.470 RESID 439 (D): CA 54.653 54.653 54.980 -0.327 RESID 439 (D): CB 41.425 41.425 41.629 -0.204 RESID 439 (D): H 7.872 7.872 7.467 0.405 RESID 440 (E): N 120.701 120.701 118.901 1.800 RESID 440 (E): HA 4.188 4.188 4.069 0.119 RESID 440 (E): C 176.739 176.739 176.911 -0.172 RESID 440 (E): CA 57.310 57.310 58.518 -1.208 RESID 440 (E): CB 30.091 30.091 30.208 -0.117 RESID 440 (E): H 7.929 7.929 8.021 -0.092 RESID 441 (Q): N 120.829 120.829 117.279 3.550 RESID 441 (Q): HA 4.341 4.341 4.600 -0.259 RESID 441 (Q): C 176.214 176.214 175.860 0.354 RESID 441 (Q): CA 56.103 56.103 54.332 1.771 RESID 441 (Q): CB 29.607 29.607 30.468 -0.861 RESID 441 (Q): H 8.434 8.434 7.492 0.942 RESID 442 (T): N 114.861 114.861 117.531 -2.670 RESID 442 (T): HA 4.258 4.258 4.121 0.137 RESID 442 (T): C 174.095 174.095 175.902 -1.807 RESID 442 (T): CA 62.140 62.140 61.812 0.328 RESID 442 (T): CB 69.870 69.870 68.793 1.077 RESID 442 (T): H 8.038 8.038 8.517 -0.479 RESID 443 (Y): N 122.709 122.709 118.553 4.156 RESID 443 (Y): HA 4.552 4.552 4.398 0.154 RESID 443 (Y): C 175.303 175.303 174.907 0.396 RESID 443 (Y): CA 57.921 57.921 56.409 1.512 RESID 443 (Y): CB 38.982 38.982 36.100 2.882 RESID 443 (Y): H 8.171 8.171 8.164 0.007 RESID 444 (Q): N 122.768 122.768 117.154 5.614 RESID 444 (Q): HA 4.284 4.284 3.796 0.488 RESID 444 (Q): C 175.372 175.372 174.647 0.725 RESID 444 (Q): CA 55.543 55.543 56.072 -0.529 RESID 444 (Q): CB 29.894 29.894 26.541 3.353 RESID 444 (Q): H 8.202 8.202 7.925 0.277 RESID 445 (E): N 122.370 122.370 119.419 2.951 RESID 445 (E): HA 4.225 4.225 3.547 0.678 RESID 445 (E): C 176.058 176.058 175.331 0.727 RESID 445 (E): CA 56.612 56.612 57.298 -0.686 RESID 445 (E): CB 30.517 30.517 28.916 1.601 RESID 445 (E): H 8.371 8.371 8.085 0.286 RESID 446 (D): N 121.090 121.090 125.551 -4.461 RESID 446 (D): HA 4.595 4.595 4.723 -0.128 RESID 446 (D): C 175.872 175.872 175.953 -0.081 RESID 446 (D): CA 54.382 54.382 54.570 -0.188 RESID 446 (D): CB 41.402 41.402 42.311 -0.909 RESID 446 (D): H 8.336 8.336 8.002 0.334 RESID 447 (E): N 121.977 121.977 122.222 -0.245 RESID 447 (E): HA 4.575 4.575 4.524 0.051 RESID 447 (E): CA 54.442 54.442 54.750 -0.308 RESID 447 (E): CB 30.254 30.254 28.960 1.294 RESID 447 (E): H 8.194 8.194 8.113 0.081 RESID 448 (P): HA 4.461 4.461 4.370 0.091 RESID 448 (P): C 177.160 177.160 176.133 1.027 RESID 448 (P): CA 63.371 63.371 64.099 -0.728 RESID 448 (P): CB 32.302 32.302 31.528 0.774 RESID 449 (T): N 114.788 114.788 117.803 -3.015 RESID 449 (T): HA 4.292 4.292 4.483 -0.191 RESID 449 (T): C 174.664 174.664 174.755 -0.091 RESID 449 (T): CA 62.117 62.117 60.768 1.349 RESID 449 (T): CB 69.861 69.861 70.099 -0.238 RESID 449 (T): H 8.235 8.235 7.394 0.841 RESID 450 (I): N 123.074 123.074 121.939 1.135 RESID 450 (I): HA 4.169 4.169 3.708 0.461 RESID 450 (I): C 175.683 175.683 177.426 -1.743 RESID 450 (I): CA 60.987 60.987 63.940 -2.953 RESID 450 (I): CB 38.983 38.983 37.311 1.672 RESID 450 (I): H 8.043 8.043 8.678 -0.635 RESID 451 (A): N 128.011 128.011 119.131 8.880 RESID 451 (A): HA 4.332 4.332 4.043 0.289 RESID 451 (A): C 177.333 177.333 176.352 0.981 RESID 451 (A): CA 52.364 52.364 53.382 -1.018 RESID 451 (A): CB 19.534 19.534 18.208 1.326 RESID 451 (A): H 8.277 8.277 8.698 -0.421 RESID 452 (S): N 116.575 116.575 111.531 5.044 RESID 452 (S): HA 4.672 4.672 4.592 0.080 RESID 452 (S): CA 56.230 56.230 56.364 -0.134 RESID 452 (S): CB 63.460 63.460 64.393 -0.933 RESID 452 (S): H 8.161 8.161 7.879 0.282 RESID 453 (P): HA 4.395 4.395 4.269 0.126 RESID 453 (P): C 176.993 176.993 176.793 0.200 RESID 453 (P): CA 63.303 63.303 63.370 -0.067 RESID 453 (P): CB 32.149 32.149 32.062 0.087 RESID 454 (V): N 119.733 119.733 123.254 -3.521 RESID 454 (V): HA 4.010 4.010 3.868 0.142 RESID 454 (V): CA 62.674 62.674 62.925 -0.251 RESID 454 (V): CB 32.669 32.669 32.139 0.530 RESID 454 (V): H 8.058 8.058 8.021 0.037 RESID 455 (G): N 111.901 111.901 106.440 5.461 RESID 455 (G): CA 45.152 45.152 45.217 -0.065 RESID 455 (G): H 8.255 8.255 7.528 0.727 RESID 456 (W): N 122.405 122.405 122.630 -0.225 RESID 456 (W): HA 4.929 4.929 5.148 -0.219 RESID 456 (W): CA 55.029 55.029 53.747 1.282 RESID 456 (W): CB 29.383 29.383 29.147 0.236 RESID 456 (W): H 7.906 7.906 7.280 0.626 RESID 457 (P): HA 4.429 4.429 4.586 -0.157 RESID 457 (P): C 175.951 175.951 176.115 -0.164 RESID 457 (P): CA 63.558 63.558 63.044 0.514 RESID 457 (P): CB 31.932 31.932 30.699 1.233 N HA C CA CB H RESID 336 (L): 7.696 ----- ----- ----- 1.530 0.119 RESID 337 (L): ----- -0.830 ----- 0.675 -1.968 ----- RESID 338 (W): -3.775 -0.848 ----- 0.409 0.228 0.337 RESID 339 (D): ----- -0.970 -0.240 -1.091 1.130 ----- RESID 340 (Y): -0.991 -0.237 -0.728 1.133 0.825 0.444 RESID 341 (V): -4.295 -0.613 -0.563 0.791 -0.345 0.049 RESID 342 (Y): -0.920 -0.268 1.913 1.975 -0.047 -0.186 RESID 343 (Q): 0.746 -0.172 1.207 0.641 -0.985 0.350 RESID 344 (L): 0.816 -0.150 0.678 0.900 -0.153 0.211 RESID 345 (L): 0.978 -0.473 0.390 -0.209 0.173 0.095 RESID 346 (S): 0.914 0.029 -1.565 0.376 0.233 -0.131 RESID 347 (D): 1.359 0.070 -0.570 -0.693 -0.601 -0.214 RESID 348 (S): 0.646 0.055 0.080 0.934 0.101 -0.128 RESID 349 (R): -0.192 0.259 -0.050 -0.155 0.193 0.916 RESID 350 (Y): -0.404 0.051 0.906 2.577 1.202 0.886 RESID 351 (E): 0.583 0.151 -0.728 0.563 0.968 -0.272 RESID 352 (N): -0.725 -0.127 -0.891 0.375 -2.011 0.484 RESID 353 (F): -0.970 0.167 1.470 ----- -0.443 0.591 RESID 354 (I): 2.702 0.058 6.206 -0.601 -1.287 -0.377 RESID 355 (R): -2.410 0.055 1.010 0.132 0.011 -0.206 RESID 356 (W): -0.703 0.138 -0.159 0.072 0.913 0.286 RESID 357 (E): 0.770 0.231 0.543 -1.053 0.480 0.810 RESID 358 (D): -2.822 -0.112 0.744 -0.223 -0.323 -0.530 RESID 359 (K): 1.951 -0.174 0.942 1.131 0.624 0.744 RESID 360 (E): 1.091 -0.119 0.618 0.888 -0.150 -0.099 RESID 361 (S): 0.393 0.093 -0.913 -0.950 0.055 -0.560 RESID 362 (K): 0.940 -0.351 0.036 0.532 -0.205 0.151 RESID 363 (I): -2.830 0.346 1.349 -0.053 2.406 0.065 RESID 364 (F): 1.657 0.334 6.599 -0.041 1.476 0.693 RESID 365 (R): -2.814 0.885 1.937 0.024 2.802 0.314 RESID 366 (I): -3.030 0.177 -1.382 0.930 0.595 0.462 RESID 367 (V): 0.577 -0.153 -0.203 -0.656 0.756 -0.550 RESID 368 (D): -3.997 0.201 ----- -0.613 0.125 -0.744 RESID 369 (P): ----- -0.586 -0.314 -0.276 -0.762 ----- RESID 370 (N): -0.033 0.078 1.159 0.368 -0.126 -0.452 RESID 371 (G): 2.553 ----- -0.340 0.977 ----- 0.023 RESID 372 (L): -0.980 -0.256 -1.103 0.014 0.786 0.215 RESID 373 (A): -1.086 0.294 -1.053 0.339 -0.174 -0.700 RESID 374 (R): -1.144 -0.003 0.462 -0.268 -0.112 0.039 RESID 375 (L): 0.803 -0.035 0.877 0.397 -0.261 -0.488 RESID 376 (W): 0.592 0.284 -0.341 -0.520 -0.220 -0.188 RESID 377 (G): -1.365 ----- 0.414 1.042 ----- 0.393 RESID 378 (N): -0.527 0.030 0.999 0.551 -0.255 0.106 RESID 379 (H): 2.218 -0.102 0.264 1.214 -0.199 0.897 RESID 380 (K): -1.939 -0.162 0.223 -0.545 -0.154 0.079 RESID 381 (N): 2.146 0.147 -0.107 0.169 0.628 0.075 RESID 382 (R): -1.791 0.084 -0.197 -1.078 1.642 0.301 RESID 383 (T): -1.166 -0.028 -0.529 -1.149 0.317 -0.136 RESID 384 (N): -1.264 -0.262 1.473 0.390 -2.358 0.379 RESID 385 (M): -3.287 -0.176 0.660 0.600 -4.254 -0.319 RESID 386 (T): -7.880 0.147 0.290 -1.820 1.436 -1.196 RESID 387 (Y): -2.122 0.011 0.088 -0.771 -1.342 0.588 RESID 388 (E): 4.369 -0.346 0.907 1.022 0.316 -0.288 RESID 389 (K): 2.304 -0.301 0.437 1.905 0.513 -0.287 RESID 390 (M): 0.869 -0.459 0.689 1.538 0.379 0.243 RESID 391 (S): -0.609 -0.025 0.370 0.955 -0.659 0.241 RESID 392 (R): 0.669 -0.103 0.525 0.937 0.849 -0.226 RESID 393 (A): -0.096 -0.040 0.257 0.323 -0.123 -0.045 RESID 394 (L): -1.047 0.788 -0.294 1.411 -0.008 0.861 RESID 395 (R): -2.107 -0.467 0.719 0.337 0.640 -0.498 RESID 396 (H): 0.327 -0.049 0.116 -0.836 0.039 -0.345 RESID 397 (Y): -3.130 -0.126 0.983 2.146 0.922 0.034 RESID 398 (Y): 3.601 0.690 -5.950 -1.880 -0.537 0.469 RESID 399 (K): 3.028 -0.130 0.083 1.593 0.007 0.069 RESID 400 (L): -2.489 -0.065 -0.253 0.016 1.839 -0.848 RESID 401 (N): 2.448 0.005 -2.177 0.319 1.060 0.379 RESID 402 (I): -3.179 0.188 0.919 -0.608 1.416 -0.021 RESID 403 (I): -0.259 -0.227 -0.062 -0.094 1.959 -0.484 RESID 404 (R): -2.102 -0.103 0.450 0.158 1.433 0.307 RESID 405 (K): 3.506 -0.516 0.170 0.133 -0.296 -0.170 RESID 406 (E): 3.356 0.005 ----- -0.802 0.437 -0.861 RESID 407 (P): ----- -0.023 0.502 -0.805 0.846 ----- RESID 408 (G): -3.574 ----- -0.476 0.129 ----- -0.009 RESID 409 (Q): -1.429 -0.135 -0.053 0.106 0.350 -0.201 RESID 410 (R): 0.196 -0.030 -0.741 0.094 2.042 -0.225 RESID 411 (L): -1.480 -0.455 -2.214 1.378 -0.705 0.260 RESID 412 (L): -2.440 0.699 -0.270 -0.768 4.056 -0.636 RESID 413 (F): -2.467 -0.634 -1.796 1.599 1.885 -0.302 RESID 414 (R): -0.472 0.263 2.646 -0.920 2.172 0.051 RESID 415 (F): -3.980 -0.150 -0.644 1.474 2.383 -0.850 RESID 416 (M): -3.310 0.319 -0.131 -2.809 -0.631 -0.085 RESID 417 (K): 3.259 0.107 -0.106 0.017 2.027 0.201 RESID 418 (T): 0.621 0.035 ----- 1.156 0.375 -0.530 RESID 419 (P): ----- 0.768 -1.151 -0.910 0.022 ----- RESID 420 (D): 0.120 -0.062 0.592 -0.437 -0.001 -0.522 RESID 421 (E): 1.533 -0.029 0.295 0.123 1.085 0.141 RESID 422 (I): -0.403 0.028 0.968 -0.829 0.354 0.279 RESID 423 (M): 1.463 -0.001 0.184 -0.451 0.635 0.046 RESID 424 (S): 0.443 0.029 0.202 -0.578 -0.159 -0.079 RESID 425 (G): 1.075 ----- -1.196 -1.176 ----- 0.118 RESID 426 (R): -3.228 0.159 0.075 0.159 0.937 -0.105 RESID 427 (T): 3.194 -0.074 -0.276 -1.960 0.502 0.394 RESID 428 (D): 0.307 0.100 -0.054 -1.145 -0.149 0.584 RESID 429 (R): 0.244 0.042 -0.198 -0.450 -0.047 0.224 RESID 430 (L): -0.858 -0.013 -0.518 -0.327 0.390 0.088 RESID 431 (E): 1.233 -0.055 -0.525 -0.158 0.324 -0.334 RESID 432 (H): -0.449 0.024 -0.079 -0.449 -1.164 0.433 RESID 433 (L): -0.938 -0.238 0.346 0.265 0.394 -0.029 RESID 434 (E): -0.428 0.078 -0.528 -0.501 0.915 -0.091 RESID 435 (S): 2.621 0.127 -0.089 0.062 0.678 -0.422 RESID 436 (Q): -0.249 -0.028 -0.021 0.094 -0.164 0.153 RESID 437 (V): -3.218 0.014 0.318 -1.253 0.297 -0.863 RESID 438 (L): ----- -0.025 0.574 0.050 0.697 ----- RESID 439 (D): 1.631 0.179 -1.470 -0.327 -0.204 0.405 RESID 440 (E): 1.800 0.119 -0.172 -1.208 -0.117 -0.092 RESID 441 (Q): 3.550 -0.259 0.354 1.771 -0.861 0.942 RESID 442 (T): -2.670 0.137 -1.807 0.328 1.077 -0.479 RESID 443 (Y): 4.156 0.154 0.396 1.512 2.882 0.007 RESID 444 (Q): 5.614 0.488 0.725 -0.529 3.353 0.277 RESID 445 (E): 2.951 0.678 0.727 -0.686 1.601 0.286 RESID 446 (D): -4.461 -0.128 -0.081 -0.188 -0.909 0.334 RESID 447 (E): -0.245 0.051 ----- -0.308 1.294 0.081 RESID 448 (P): ----- 0.091 1.027 -0.728 0.774 ----- RESID 449 (T): -3.015 -0.191 -0.091 1.349 -0.238 0.841 RESID 450 (I): 1.135 0.461 -1.743 -2.953 1.672 -0.635 RESID 451 (A): 8.880 0.289 0.981 -1.018 1.326 -0.421 RESID 452 (S): 5.044 0.080 ----- -0.134 -0.933 0.282 RESID 453 (P): ----- 0.126 0.200 -0.067 0.087 ----- RESID 454 (V): -3.521 0.142 ----- -0.251 0.530 0.037 RESID 455 (G): 5.461 ----- ----- -0.065 ----- 0.727 RESID 456 (W): -0.225 -0.219 ----- 1.282 0.236 0.626 RESID 457 (P): ----- -0.157 -0.164 0.514 1.233 ----- DATA CS_STAT_INFO N RMS: 2.654 ppm Count: 114 Average Difference: -0.045 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 127 Average Difference: 0.004 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.328 ppm Count: 111 Average Difference: -0.126 +/- 1.328 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 121 Average Difference: -0.074 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 117 Average Difference: -0.395 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 114 Average Difference: -0.037 +/- 0.456 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 118.407 5.200 RESID 335 (R): HA 4.382 4.382 4.604 -0.222 RESID 335 (R): CA 56.926 56.926 54.244 2.682 RESID 335 (R): H 9.161 9.161 8.163 0.998 RESID 336 (L): N 122.412 122.412 113.874 8.538 RESID 336 (L): CB 42.172 42.172 40.729 1.443 RESID 336 (L): H 8.775 8.775 8.218 0.557 RESID 337 (L): HA 3.669 3.669 4.343 -0.674 RESID 337 (L): CA 59.053 59.053 58.648 0.405 RESID 337 (L): CB 40.447 40.447 42.066 -1.619 RESID 338 (W): N 114.197 114.197 115.914 -1.717 RESID 338 (W): HA 3.747 3.747 4.581 -0.834 RESID 338 (W): CA 60.071 60.071 58.999 1.072 RESID 338 (W): CB 28.481 28.481 28.453 0.029 RESID 338 (W): H 7.595 7.595 7.432 0.163 RESID 339 (D): HA 3.648 3.648 4.582 -0.934 RESID 339 (D): C 177.491 177.491 177.454 0.037 RESID 339 (D): CA 56.197 56.197 57.390 -1.193 RESID 339 (D): CB 41.702 41.702 40.255 1.447 RESID 340 (Y): N 120.786 120.786 120.355 0.431 RESID 340 (Y): HA 3.851 3.851 4.091 -0.240 RESID 340 (Y): C 177.016 177.016 177.093 -0.077 RESID 340 (Y): CA 61.921 61.921 60.720 1.201 RESID 340 (Y): CB 39.202 39.202 38.257 0.945 RESID 340 (Y): H 7.929 7.929 7.863 0.066 RESID 341 (V): N 114.828 114.828 118.736 -3.908 RESID 341 (V): HA 2.982 2.982 3.495 -0.513 RESID 341 (V): C 176.795 176.795 177.065 -0.270 RESID 341 (V): CA 66.855 66.855 66.024 0.831 RESID 341 (V): CB 31.152 31.152 31.925 -0.773 RESID 341 (V): H 8.291 8.291 8.228 0.063 RESID 342 (Y): N 119.177 119.177 119.979 -0.802 RESID 342 (Y): HA 3.617 3.617 3.828 -0.211 RESID 342 (Y): C 178.765 178.765 176.927 1.838 RESID 342 (Y): CA 62.960 62.960 61.028 1.932 RESID 342 (Y): CB 38.232 38.232 38.260 -0.028 RESID 342 (Y): H 7.712 7.712 7.729 -0.017 RESID 343 (Q): N 118.873 118.873 117.667 1.206 RESID 343 (Q): HA 3.833 3.833 3.975 -0.142 RESID 343 (Q): C 179.917 179.917 178.538 1.379 RESID 343 (Q): CA 58.821 58.821 57.569 1.252 RESID 343 (Q): CB 27.649 27.649 28.462 -0.812 RESID 343 (Q): H 8.076 8.076 7.971 0.105 RESID 344 (L): N 121.381 121.381 120.246 1.135 RESID 344 (L): HA 3.611 3.611 3.781 -0.170 RESID 344 (L): C 179.861 179.861 178.992 0.869 RESID 344 (L): CA 58.121 58.121 57.152 0.969 RESID 344 (L): CB 41.382 41.382 41.461 -0.079 RESID 344 (L): H 7.772 7.772 7.497 0.275 RESID 345 (L): N 116.801 116.801 115.857 0.944 RESID 345 (L): HA 3.513 3.513 3.933 -0.420 RESID 345 (L): C 178.221 178.221 177.511 0.710 RESID 345 (L): CA 56.568 56.568 56.429 0.139 RESID 345 (L): CB 41.431 41.431 40.973 0.458 RESID 345 (L): H 7.546 7.546 7.384 0.162 RESID 346 (S): N 112.511 112.511 111.638 0.873 RESID 346 (S): HA 4.542 4.542 4.493 0.049 RESID 346 (S): C 172.510 172.510 173.959 -1.449 RESID 346 (S): CA 58.891 58.891 57.974 0.917 RESID 346 (S): CB 63.993 63.993 63.542 0.451 RESID 346 (S): H 7.277 7.277 7.266 0.011 RESID 347 (D): N 122.234 122.234 121.144 1.090 RESID 347 (D): HA 4.969 4.969 4.854 0.115 RESID 347 (D): C 175.703 175.703 176.602 -0.899 RESID 347 (D): CA 52.761 52.761 53.030 -0.269 RESID 347 (D): CB 43.427 43.427 43.417 0.010 RESID 347 (D): H 7.353 7.353 7.504 -0.151 RESID 348 (S): N 120.139 120.139 120.742 -0.603 RESID 348 (S): HA 4.371 4.371 4.347 0.024 RESID 348 (S): C 176.259 176.259 176.037 0.222 RESID 348 (S): CA 61.131 61.131 60.278 0.853 RESID 348 (S): CB 63.177 63.177 63.245 -0.068 RESID 348 (S): H 8.691 8.691 8.805 -0.114 RESID 349 (R): N 122.716 122.716 123.447 -0.731 RESID 349 (R): HA 4.114 4.114 3.905 0.209 RESID 349 (R): C 178.154 178.154 178.077 0.077 RESID 349 (R): CA 58.531 58.531 58.868 -0.338 RESID 349 (R): CB 29.794 29.794 29.693 0.101 RESID 349 (R): H 8.586 8.586 7.905 0.681 RESID 350 (Y): N 116.201 116.201 116.835 -0.634 RESID 350 (Y): HA 4.883 4.883 4.828 0.055 RESID 350 (Y): C 177.029 177.029 176.104 0.925 RESID 350 (Y): CA 58.741 58.741 56.442 2.299 RESID 350 (Y): CB 37.642 37.642 36.229 1.413 RESID 350 (Y): H 8.291 8.291 7.451 0.840 RESID 351 (E): N 120.803 120.803 120.207 0.596 RESID 351 (E): HA 4.466 4.466 4.353 0.113 RESID 351 (E): C 176.324 176.324 177.074 -0.750 RESID 351 (E): CA 59.132 59.132 58.309 0.823 RESID 351 (E): CB 29.864 29.864 28.880 0.984 RESID 351 (E): H 7.513 7.513 7.782 -0.269 RESID 352 (N): N 114.531 114.531 115.979 -1.448 RESID 352 (N): HA 4.492 4.492 4.589 -0.097 RESID 352 (N): C 174.497 174.497 175.533 -1.036 RESID 352 (N): CA 54.122 54.122 53.846 0.276 RESID 352 (N): CB 36.935 36.935 39.002 -2.067 RESID 352 (N): H 8.649 8.649 7.968 0.681 RESID 353 (F): N 115.501 115.501 116.810 -1.309 RESID 353 (F): HA 4.751 4.751 4.646 0.105 RESID 353 (F): C 176.442 176.442 175.105 1.337 RESID 353 (F): CB 41.502 41.502 41.871 -0.369 RESID 353 (F): H 8.555 8.555 7.946 0.609 RESID 354 (I): N 120.734 120.734 117.878 2.856 RESID 354 (I): HA 5.059 5.059 5.035 0.024 RESID 354 (I): C 179.332 179.332 173.202 6.130 RESID 354 (I): CA 59.831 59.831 60.429 -0.598 RESID 354 (I): CB 40.623 40.623 41.902 -1.279 RESID 354 (I): H 8.428 8.428 8.858 -0.430 RESID 355 (R): N 121.187 121.187 123.615 -2.428 RESID 355 (R): HA 4.904 4.904 4.828 0.076 RESID 355 (R): C 175.152 175.152 174.103 1.049 RESID 355 (R): CA 54.529 54.529 54.391 0.138 RESID 355 (R): CB 33.599 33.599 33.515 0.084 RESID 355 (R): H 8.671 8.671 8.786 -0.115 RESID 356 (W): N 122.024 122.024 122.515 -0.491 RESID 356 (W): HA 4.884 4.884 4.732 0.152 RESID 356 (W): C 176.642 176.642 176.648 -0.006 RESID 356 (W): CA 57.960 57.960 57.884 0.076 RESID 356 (W): CB 30.634 30.634 29.536 1.098 RESID 356 (W): H 9.159 9.159 8.861 0.298 RESID 357 (E): N 125.331 125.331 124.493 0.838 RESID 357 (E): HA 4.681 4.681 4.432 0.249 RESID 357 (E): C 176.775 176.775 176.964 -0.189 RESID 357 (E): CA 56.990 56.990 58.046 -1.056 RESID 357 (E): CB 31.579 31.579 30.585 0.994 RESID 357 (E): H 9.504 9.504 8.716 0.788 RESID 358 (D): N 116.213 116.213 121.026 -4.813 RESID 358 (D): HA 4.771 4.771 5.046 -0.275 RESID 358 (D): C 176.167 176.167 175.380 0.787 RESID 358 (D): CA 53.541 53.541 53.624 -0.083 RESID 358 (D): CB 41.932 41.932 41.107 0.825 RESID 358 (D): H 7.846 7.846 8.783 -0.937 RESID 359 (K): N 127.762 127.762 124.164 3.598 RESID 359 (K): HA 3.157 3.157 3.333 -0.176 RESID 359 (K): C 178.776 178.776 177.409 1.367 RESID 359 (K): CA 60.229 60.229 60.325 -0.096 RESID 359 (K): CB 32.734 32.734 32.226 0.508 RESID 359 (K): H 9.216 9.216 8.587 0.629 RESID 360 (E): N 119.601 119.601 119.009 0.592 RESID 360 (E): HA 3.925 3.925 3.964 -0.039 RESID 360 (E): C 178.684 178.684 178.465 0.219 RESID 360 (E): CA 59.570 59.570 59.376 0.194 RESID 360 (E): CB 29.177 29.177 28.836 0.341 RESID 360 (E): H 8.340 8.340 8.780 -0.440 RESID 361 (S): N 113.301 113.301 113.852 -0.551 RESID 361 (S): HA 4.494 4.494 4.351 0.143 RESID 361 (S): C 172.357 172.357 173.997 -1.640 RESID 361 (S): CA 58.807 58.807 59.632 -0.825 RESID 361 (S): CB 63.768 63.768 63.043 0.725 RESID 361 (S): H 7.463 7.463 8.368 -0.905 RESID 362 (K): N 115.170 115.170 113.962 1.208 RESID 362 (K): HA 3.910 3.910 4.395 -0.485 RESID 362 (K): C 175.500 175.500 175.636 -0.136 RESID 362 (K): CA 57.630 57.630 56.901 0.729 RESID 362 (K): CB 29.801 29.801 30.196 -0.395 RESID 362 (K): H 7.752 7.752 7.416 0.336 RESID 363 (I): N 118.274 118.274 121.375 -3.101 RESID 363 (I): HA 5.375 5.375 5.031 0.344 RESID 363 (I): C 177.068 177.068 175.722 1.346 RESID 363 (I): CA 60.428 60.428 60.260 0.168 RESID 363 (I): CB 40.206 40.206 37.367 2.839 RESID 363 (I): H 8.262 8.262 8.203 0.059 RESID 364 (F): N 128.285 128.285 126.624 1.661 RESID 364 (F): HA 5.566 5.566 5.254 0.312 RESID 364 (F): C 179.560 179.560 173.130 6.430 RESID 364 (F): CA 55.080 55.080 54.946 0.134 RESID 364 (F): CB 44.097 44.097 42.582 1.515 RESID 364 (F): H 9.936 9.936 9.245 0.691 RESID 365 (R): N 120.953 120.953 123.347 -2.394 RESID 365 (R): HA 5.484 5.484 4.635 0.849 RESID 365 (R): C 176.522 176.522 174.680 1.842 RESID 365 (R): CA 53.584 53.584 53.523 0.061 RESID 365 (R): CB 36.439 36.439 33.723 2.716 RESID 365 (R): H 9.430 9.430 8.910 0.520 RESID 366 (I): N 125.455 125.455 127.795 -2.340 RESID 366 (I): HA 4.201 4.201 4.030 0.171 RESID 366 (I): C 173.923 173.923 175.164 -1.241 RESID 366 (I): CA 63.110 63.110 62.389 0.721 RESID 366 (I): CB 37.964 37.964 37.419 0.545 RESID 366 (I): H 8.639 8.639 8.221 0.418 RESID 367 (V): N 129.251 129.251 128.982 0.269 RESID 367 (V): HA 3.674 3.674 3.803 -0.129 RESID 367 (V): C 175.948 175.948 175.694 0.254 RESID 367 (V): CA 64.171 64.171 65.259 -1.088 RESID 367 (V): CB 32.870 32.870 32.419 0.451 RESID 367 (V): H 7.839 7.839 8.515 -0.676 RESID 368 (D): N 114.991 114.991 118.862 -3.871 RESID 368 (D): HA 5.213 5.213 5.042 0.171 RESID 368 (D): CA 50.242 50.242 50.823 -0.581 RESID 368 (D): CB 42.169 42.169 41.455 0.714 RESID 368 (D): H 7.279 7.279 8.116 -0.837 RESID 369 (P): HA 3.794 3.794 4.379 -0.585 RESID 369 (P): C 178.037 178.037 178.279 -0.242 RESID 369 (P): CA 65.619 65.619 65.916 -0.297 RESID 369 (P): CB 31.057 31.057 31.841 -0.784 RESID 370 (N): N 115.439 115.439 116.255 -0.816 RESID 370 (N): HA 4.596 4.596 4.619 -0.023 RESID 370 (N): C 178.570 178.570 177.770 0.800 RESID 370 (N): CA 56.501 56.501 56.112 0.389 RESID 370 (N): CB 38.012 38.012 37.920 0.092 RESID 370 (N): H 8.121 8.121 8.707 -0.586 RESID 371 (G): N 111.317 111.317 108.617 2.700 RESID 371 (G): C 176.090 176.090 176.675 -0.585 RESID 371 (G): CA 47.932 47.932 47.014 0.918 RESID 371 (G): H 8.622 8.622 8.221 0.401 RESID 372 (L): N 122.892 122.892 123.857 -0.965 RESID 372 (L): HA 4.031 4.031 4.276 -0.245 RESID 372 (L): C 177.766 177.766 178.974 -1.208 RESID 372 (L): CA 57.830 57.830 57.841 -0.011 RESID 372 (L): CB 42.132 42.132 41.336 0.797 RESID 372 (L): H 8.881 8.881 8.676 0.205 RESID 373 (A): N 120.112 120.112 121.773 -1.661 RESID 373 (A): HA 4.458 4.458 4.145 0.313 RESID 373 (A): C 179.093 179.093 179.902 -0.809 RESID 373 (A): CA 55.451 55.451 55.205 0.246 RESID 373 (A): CB 18.324 18.324 18.525 -0.201 RESID 373 (A): H 8.072 8.072 8.868 -0.796 RESID 374 (R): N 117.916 117.916 118.802 -0.886 RESID 374 (R): HA 4.093 4.093 4.117 -0.024 RESID 374 (R): C 179.473 179.473 179.229 0.244 RESID 374 (R): CA 59.372 59.372 58.626 0.746 RESID 374 (R): CB 30.114 30.114 29.633 0.482 RESID 374 (R): H 7.769 7.769 8.241 -0.472 RESID 375 (L): N 121.489 121.489 120.043 1.446 RESID 375 (L): HA 4.007 4.007 4.088 -0.081 RESID 375 (L): C 180.049 180.049 179.295 0.754 RESID 375 (L): CA 58.390 58.390 58.129 0.261 RESID 375 (L): CB 41.552 41.552 41.661 -0.110 RESID 375 (L): H 7.903 7.903 8.480 -0.577 RESID 376 (W): N 121.466 121.466 121.387 0.079 RESID 376 (W): HA 4.089 4.089 3.813 0.276 RESID 376 (W): C 177.939 177.939 178.467 -0.528 RESID 376 (W): CA 60.022 60.022 60.762 -0.740 RESID 376 (W): CB 28.817 28.817 29.089 -0.272 RESID 376 (W): H 8.633 8.633 8.571 0.062 RESID 377 (G): N 105.142 105.142 106.608 -1.466 RESID 377 (G): C 176.128 176.128 175.569 0.559 RESID 377 (G): CA 48.035 48.035 47.143 0.892 RESID 377 (G): H 8.828 8.828 8.947 -0.119 RESID 378 (N): N 120.327 120.327 121.291 -0.964 RESID 378 (N): HA 4.402 4.402 4.339 0.063 RESID 378 (N): C 178.625 178.625 177.857 0.768 RESID 378 (N): CA 56.231 56.231 55.822 0.409 RESID 378 (N): CB 38.132 38.132 38.334 -0.202 RESID 378 (N): H 8.212 8.212 8.114 0.098 RESID 379 (H): N 121.871 121.871 120.118 1.753 RESID 379 (H): HA 4.205 4.205 4.277 -0.072 RESID 379 (H): C 176.086 176.086 176.509 -0.423 RESID 379 (H): CA 59.390 59.390 58.496 0.894 RESID 379 (H): CB 29.564 29.564 29.494 0.070 RESID 379 (H): H 8.094 8.094 7.624 0.470 RESID 380 (K): N 115.181 115.181 116.128 -0.947 RESID 380 (K): HA 3.911 3.911 4.010 -0.099 RESID 380 (K): C 175.348 175.348 175.305 0.043 RESID 380 (K): CA 53.632 53.632 54.655 -1.023 RESID 380 (K): CB 30.742 30.742 31.268 -0.526 RESID 380 (K): H 7.482 7.482 7.393 0.089 RESID 381 (N): N 116.362 116.362 114.085 2.277 RESID 381 (N): HA 4.259 4.259 4.133 0.126 RESID 381 (N): C 174.400 174.400 174.902 -0.502 RESID 381 (N): CA 54.312 54.312 54.514 -0.202 RESID 381 (N): CB 37.272 37.272 37.736 -0.464 RESID 381 (N): H 7.753 7.753 7.579 0.174 RESID 382 (R): N 117.723 117.723 118.027 -0.304 RESID 382 (R): HA 4.658 4.658 4.525 0.133 RESID 382 (R): C 176.209 176.209 176.469 -0.260 RESID 382 (R): CA 53.668 53.668 53.987 -0.319 RESID 382 (R): CB 32.212 32.212 31.126 1.086 RESID 382 (R): H 8.476 8.476 7.966 0.510 RESID 383 (T): N 114.109 114.109 114.157 -0.048 RESID 383 (T): HA 4.221 4.221 4.392 -0.171 RESID 383 (T): C 174.644 174.644 175.202 -0.558 RESID 383 (T): CA 62.187 62.187 63.376 -1.189 RESID 383 (T): CB 69.710 69.710 69.378 0.332 RESID 383 (T): H 8.333 8.333 8.750 -0.417 RESID 384 (N): N 118.768 118.768 120.214 -1.446 RESID 384 (N): HA 4.609 4.609 4.697 -0.088 RESID 384 (N): C 174.975 174.975 174.090 0.885 RESID 384 (N): CA 53.193 53.193 52.817 0.376 RESID 384 (N): CB 37.632 37.632 36.824 0.808 RESID 384 (N): H 8.521 8.521 8.546 -0.025 RESID 385 (M): N 119.621 119.621 121.400 -1.779 RESID 385 (M): HA 4.566 4.566 4.635 -0.069 RESID 385 (M): C 175.078 175.078 174.934 0.144 RESID 385 (M): CA 55.298 55.298 54.864 0.434 RESID 385 (M): CB 31.244 31.244 32.176 -0.932 RESID 385 (M): H 8.162 8.162 7.950 0.212 RESID 386 (T): N 113.114 113.114 121.705 -8.591 RESID 386 (T): HA 4.824 4.824 4.834 -0.010 RESID 386 (T): C 175.549 175.549 175.219 0.330 RESID 386 (T): CA 59.060 59.060 60.929 -1.869 RESID 386 (T): CB 72.290 72.290 70.978 1.312 RESID 386 (T): H 7.031 7.031 7.913 -0.882 RESID 387 (Y): N 123.401 123.401 126.575 -3.174 RESID 387 (Y): HA 4.134 4.134 4.135 -0.001 RESID 387 (Y): C 177.304 177.304 177.844 -0.540 RESID 387 (Y): CA 62.300 62.300 63.246 -0.946 RESID 387 (Y): CB 37.359 37.359 38.637 -1.278 RESID 387 (Y): H 9.691 9.691 9.249 0.442 RESID 388 (E): N 120.999 120.999 117.611 3.388 RESID 388 (E): HA 3.823 3.823 4.071 -0.248 RESID 388 (E): C 179.213 179.213 178.304 0.909 RESID 388 (E): CA 60.477 60.477 59.533 0.944 RESID 388 (E): CB 28.895 28.895 29.041 -0.146 RESID 388 (E): H 8.838 8.838 8.988 -0.150 RESID 389 (K): N 118.962 118.962 117.198 1.764 RESID 389 (K): HA 3.939 3.939 4.154 -0.215 RESID 389 (K): C 178.797 178.797 178.950 -0.153 RESID 389 (K): CA 60.065 60.065 58.775 1.290 RESID 389 (K): CB 33.378 33.378 32.607 0.771 RESID 389 (K): H 7.506 7.506 7.798 -0.292 RESID 390 (M): N 120.087 120.087 119.320 0.767 RESID 390 (M): HA 3.869 3.869 4.419 -0.550 RESID 390 (M): C 178.146 178.146 177.307 0.839 RESID 390 (M): CA 59.776 59.776 58.140 1.636 RESID 390 (M): CB 33.462 33.462 32.926 0.536 RESID 390 (M): H 8.051 8.051 7.865 0.186 RESID 391 (S): N 114.537 114.537 116.128 -1.591 RESID 391 (S): HA 3.786 3.786 3.888 -0.102 RESID 391 (S): C 176.380 176.380 175.871 0.509 RESID 391 (S): CA 61.600 61.600 61.390 0.210 RESID 391 (S): CB 62.251 62.251 62.353 -0.102 RESID 391 (S): H 8.853 8.853 8.319 0.534 RESID 392 (R): N 122.214 122.214 120.032 2.182 RESID 392 (R): HA 3.928 3.928 3.986 -0.058 RESID 392 (R): C 178.732 178.732 177.870 0.862 RESID 392 (R): CA 59.490 59.490 58.464 1.026 RESID 392 (R): CB 30.207 30.207 29.511 0.696 RESID 392 (R): H 7.471 7.471 7.556 -0.085 RESID 393 (A): N 121.091 121.091 120.837 0.254 RESID 393 (A): HA 4.162 4.162 4.168 -0.006 RESID 393 (A): C 179.699 179.699 179.372 0.327 RESID 393 (A): CA 54.722 54.722 54.231 0.491 RESID 393 (A): CB 18.154 18.154 18.232 -0.078 RESID 393 (A): H 7.376 7.376 7.341 0.035 RESID 394 (L): N 117.568 117.568 118.820 -1.252 RESID 394 (L): HA 3.777 3.777 3.059 0.718 RESID 394 (L): C 178.085 178.085 178.251 -0.166 RESID 394 (L): CA 58.075 58.075 56.672 1.403 RESID 394 (L): CB 41.052 41.052 41.211 -0.159 RESID 394 (L): H 7.853 7.853 6.949 0.904 RESID 395 (R): N 116.111 116.111 117.936 -1.825 RESID 395 (R): HA 3.529 3.529 3.930 -0.401 RESID 395 (R): C 179.519 179.519 178.471 1.048 RESID 395 (R): CA 59.133 59.133 58.613 0.520 RESID 395 (R): CB 30.004 30.004 29.453 0.551 RESID 395 (R): H 7.521 7.521 7.879 -0.358 RESID 396 (H): N 118.081 118.081 116.784 1.297 RESID 396 (H): HA 4.436 4.436 4.487 -0.051 RESID 396 (H): C 177.826 177.826 177.784 0.042 RESID 396 (H): CA 59.063 59.063 59.385 -0.322 RESID 396 (H): CB 30.154 30.154 30.135 0.019 RESID 396 (H): H 7.241 7.241 7.607 -0.366 RESID 397 (Y): N 116.301 116.301 118.204 -1.903 RESID 397 (Y): HA 4.128 4.128 4.329 -0.201 RESID 397 (Y): C 179.075 179.075 177.557 1.518 RESID 397 (Y): CA 61.525 61.525 58.377 3.148 RESID 397 (Y): CB 37.522 37.522 36.488 1.034 RESID 397 (Y): H 7.532 7.532 7.865 -0.333 RESID 398 (Y): N 121.389 121.389 118.493 2.896 RESID 398 (Y): HA 5.474 5.474 4.624 0.850 RESID 398 (Y): C 172.285 172.285 178.055 -5.770 RESID 398 (Y): CA 57.651 57.651 60.261 -2.610 RESID 398 (Y): CB 37.055 37.055 37.607 -0.552 RESID 398 (Y): H 8.061 8.061 7.273 0.788 RESID 399 (K): N 121.098 121.098 118.943 2.155 RESID 399 (K): HA 4.125 4.125 4.165 -0.040 RESID 399 (K): C 178.122 178.122 178.051 0.071 RESID 399 (K): CA 58.801 58.801 58.562 0.239 RESID 399 (K): CB 32.242 32.242 31.974 0.268 RESID 399 (K): H 7.799 7.799 7.674 0.125 RESID 400 (L): N 116.117 116.117 117.404 -1.287 RESID 400 (L): HA 4.312 4.312 4.270 0.042 RESID 400 (L): C 175.903 175.903 176.866 -0.963 RESID 400 (L): CA 54.642 54.642 55.304 -0.663 RESID 400 (L): CB 42.796 42.796 41.797 0.999 RESID 400 (L): H 7.257 7.257 7.780 -0.523 RESID 401 (N): N 115.181 115.181 114.676 0.505 RESID 401 (N): HA 4.368 4.368 4.484 -0.116 RESID 401 (N): C 173.597 173.597 176.140 -2.543 RESID 401 (N): CA 54.622 54.622 54.814 -0.192 RESID 401 (N): CB 37.252 37.252 36.853 0.399 RESID 401 (N): H 8.061 8.061 7.626 0.435 RESID 402 (I): N 114.031 114.031 118.011 -3.980 RESID 402 (I): HA 4.128 4.128 3.854 0.274 RESID 402 (I): C 176.467 176.467 175.527 0.940 RESID 402 (I): CA 63.720 63.720 64.511 -0.791 RESID 402 (I): CB 40.491 40.491 38.931 1.560 RESID 402 (I): H 8.104 8.104 8.307 -0.203 RESID 403 (I): N 116.973 116.973 116.866 0.107 RESID 403 (I): HA 5.014 5.014 5.131 -0.117 RESID 403 (I): C 174.039 174.039 174.155 -0.116 RESID 403 (I): CA 59.357 59.357 59.479 -0.122 RESID 403 (I): CB 43.362 43.362 40.944 2.418 RESID 403 (I): H 7.099 7.099 7.407 -0.308 RESID 404 (R): N 123.639 123.639 126.515 -2.876 RESID 404 (R): HA 4.771 4.771 4.936 -0.165 RESID 404 (R): C 174.917 174.917 174.029 0.888 RESID 404 (R): CA 54.261 54.261 54.155 0.106 RESID 404 (R): CB 34.689 34.689 33.722 0.967 RESID 404 (R): H 8.983 8.983 8.424 0.559 RESID 405 (K): N 125.665 125.665 121.430 4.235 RESID 405 (K): HA 4.071 4.071 4.783 -0.712 RESID 405 (K): C 176.525 176.525 176.214 0.311 RESID 405 (K): CA 56.470 56.470 55.248 1.222 RESID 405 (K): CB 32.649 32.649 33.593 -0.944 RESID 405 (K): H 8.263 8.263 8.389 -0.126 RESID 406 (E): N 128.072 128.072 124.481 3.591 RESID 406 (E): HA 4.432 4.432 4.368 0.064 RESID 406 (E): CA 53.747 53.747 54.205 -0.458 RESID 406 (E): CB 29.914 29.914 29.192 0.722 RESID 406 (E): H 8.024 8.024 8.227 -0.203 RESID 407 (P): HA 4.282 4.282 4.245 0.037 RESID 407 (P): C 177.719 177.719 177.582 0.137 RESID 407 (P): CA 63.407 63.407 64.020 -0.613 RESID 407 (P): CB 32.184 32.184 31.342 0.842 RESID 408 (G): N 109.716 109.716 112.415 -2.699 RESID 408 (G): C 174.053 174.053 173.954 0.099 RESID 408 (G): CA 45.519 45.519 45.036 0.483 RESID 408 (G): H 8.531 8.531 8.682 -0.151 RESID 409 (Q): N 116.964 116.964 118.489 -1.525 RESID 409 (Q): HA 4.488 4.488 4.610 -0.122 RESID 409 (Q): C 175.390 175.390 176.097 -0.707 RESID 409 (Q): CA 54.359 54.359 54.480 -0.121 RESID 409 (Q): CB 31.202 31.202 31.146 0.056 RESID 409 (Q): H 7.559 7.559 7.779 -0.220 RESID 410 (R): N 120.457 120.457 121.757 -1.300 RESID 410 (R): HA 4.262 4.262 4.251 0.011 RESID 410 (R): C 176.270 176.270 177.356 -1.086 RESID 410 (R): CA 56.821 56.821 57.559 -0.738 RESID 410 (R): CB 31.502 31.502 29.498 2.004 RESID 410 (R): H 8.251 8.251 8.644 -0.393 RESID 411 (L): N 119.348 119.348 119.946 -0.598 RESID 411 (L): HA 4.023 4.023 4.340 -0.317 RESID 411 (L): C 173.279 173.279 174.980 -1.701 RESID 411 (L): CA 55.030 55.030 53.676 1.354 RESID 411 (L): CB 40.335 40.335 41.053 -0.719 RESID 411 (L): H 8.435 8.435 8.127 0.308 RESID 412 (L): N 119.070 119.070 121.720 -2.650 RESID 412 (L): HA 5.013 5.013 4.329 0.684 RESID 412 (L): C 175.361 175.361 175.576 -0.215 RESID 412 (L): CA 53.212 53.212 53.824 -0.612 RESID 412 (L): CB 45.471 45.471 41.279 4.192 RESID 412 (L): H 6.751 6.751 7.401 -0.650 RESID 413 (F): N 122.184 122.184 124.788 -2.604 RESID 413 (F): HA 4.865 4.865 5.454 -0.589 RESID 413 (F): C 172.849 172.849 174.737 -1.888 RESID 413 (F): CA 55.921 55.921 54.339 1.582 RESID 413 (F): CB 44.569 44.569 42.576 1.993 RESID 413 (F): H 8.661 8.661 8.898 -0.237 RESID 414 (R): N 119.461 119.461 119.799 -0.338 RESID 414 (R): HA 5.581 5.581 5.282 0.299 RESID 414 (R): C 177.641 177.641 175.030 2.611 RESID 414 (R): CA 54.239 54.239 55.604 -1.365 RESID 414 (R): CB 36.198 36.198 33.701 2.497 RESID 414 (R): H 9.098 9.098 8.811 0.287 RESID 415 (F): N 124.274 124.274 128.022 -3.748 RESID 415 (F): HA 5.027 5.027 5.076 -0.049 RESID 415 (F): C 176.117 176.117 176.088 0.029 RESID 415 (F): CA 59.657 59.657 59.412 0.245 RESID 415 (F): CB 40.819 40.819 38.114 2.705 RESID 415 (F): H 8.928 8.928 9.388 -0.460 RESID 416 (M): N 121.081 121.081 122.347 -1.266 RESID 416 (M): HA 4.656 4.656 4.283 0.373 RESID 416 (M): C 176.444 176.444 176.786 -0.342 RESID 416 (M): CA 54.681 54.681 58.304 -3.623 RESID 416 (M): CB 31.698 31.698 33.074 -1.376 RESID 416 (M): H 8.676 8.676 8.530 0.146 RESID 417 (K): N 117.772 117.772 113.762 4.010 RESID 417 (K): HA 4.899 4.899 4.738 0.161 RESID 417 (K): C 175.621 175.621 175.066 0.555 RESID 417 (K): CA 54.522 54.522 54.353 0.169 RESID 417 (K): CB 37.905 37.905 35.731 2.174 RESID 417 (K): H 7.624 7.624 7.410 0.214 RESID 418 (T): N 112.426 112.426 110.277 2.149 RESID 418 (T): HA 4.372 4.372 4.487 -0.115 RESID 418 (T): CA 59.786 59.786 58.123 1.663 RESID 418 (T): CB 68.040 68.040 68.971 -0.930 RESID 418 (T): H 8.787 8.787 8.925 -0.138 RESID 419 (P): HA 3.654 3.654 3.050 0.604 RESID 419 (P): C 177.412 177.412 178.578 -1.166 RESID 419 (P): CA 65.712 65.712 66.567 -0.855 RESID 419 (P): CB 31.762 31.762 31.663 0.099 RESID 420 (D): N 114.221 114.221 114.006 0.215 RESID 420 (D): HA 4.224 4.224 4.280 -0.056 RESID 420 (D): C 178.341 178.341 176.886 1.455 RESID 420 (D): CA 56.657 56.657 56.528 0.129 RESID 420 (D): CB 40.642 40.642 40.647 -0.005 RESID 420 (D): H 7.958 7.958 8.415 -0.457 RESID 421 (E): N 119.443 119.443 117.104 2.339 RESID 421 (E): HA 4.006 4.006 4.059 -0.053 RESID 421 (E): C 179.238 179.238 178.998 0.240 RESID 421 (E): CA 58.458 58.458 58.111 0.347 RESID 421 (E): CB 30.774 30.774 29.869 0.905 RESID 421 (E): H 7.628 7.628 7.578 0.050 RESID 422 (I): N 120.617 120.617 120.887 -0.270 RESID 422 (I): HA 3.589 3.589 3.552 0.037 RESID 422 (I): C 178.124 178.124 176.751 1.373 RESID 422 (I): CA 63.878 63.878 64.707 -0.828 RESID 422 (I): CB 38.142 38.142 37.666 0.476 RESID 422 (I): H 7.896 7.896 7.681 0.215 RESID 423 (M): N 117.857 117.857 116.073 1.784 RESID 423 (M): HA 4.365 4.365 4.346 0.019 RESID 423 (M): C 177.009 177.009 177.041 -0.032 RESID 423 (M): CA 56.527 56.527 56.880 -0.353 RESID 423 (M): CB 32.617 32.617 31.839 0.778 RESID 423 (M): H 8.161 8.161 7.850 0.311 RESID 424 (S): N 114.591 114.591 115.231 -0.640 RESID 424 (S): HA 4.406 4.406 4.380 0.026 RESID 424 (S): C 175.262 175.262 175.206 0.056 RESID 424 (S): CA 59.482 59.482 58.924 0.558 RESID 424 (S): CB 63.466 63.466 63.539 -0.073 RESID 424 (S): H 7.744 7.744 7.516 0.228 RESID 425 (G): N 109.590 109.590 108.416 1.174 RESID 425 (G): C 174.197 174.197 174.283 -0.086 RESID 425 (G): CA 45.122 45.122 45.042 0.080 RESID 425 (G): H 7.970 7.970 7.570 0.400 RESID 426 (R): N 119.792 119.792 118.103 1.689 RESID 426 (R): HA 4.567 4.567 4.834 -0.267 RESID 426 (R): C 177.866 177.866 177.377 0.489 RESID 426 (R): CA 55.757 55.757 55.447 0.310 RESID 426 (R): CB 30.059 30.059 31.109 -1.050 RESID 426 (R): H 8.144 8.144 7.956 0.188 RESID 427 (T): N 114.770 114.770 113.574 1.196 RESID 427 (T): HA 4.221 4.221 4.249 -0.028 RESID 427 (T): C 175.449 175.449 175.352 0.097 RESID 427 (T): CA 63.411 63.411 66.111 -2.700 RESID 427 (T): CB 69.080 69.080 68.346 0.734 RESID 427 (T): H 8.427 8.427 7.823 0.604 RESID 428 (D): N 122.017 122.017 121.943 0.074 RESID 428 (D): HA 4.404 4.404 4.289 0.115 RESID 428 (D): C 178.042 178.042 178.274 -0.232 RESID 428 (D): CA 56.438 56.438 57.262 -0.824 RESID 428 (D): CB 40.012 40.012 39.410 0.602 RESID 428 (D): H 8.659 8.659 8.791 -0.132 RESID 429 (R): N 120.083 120.083 119.161 0.922 RESID 429 (R): HA 4.190 4.190 4.133 0.057 RESID 429 (R): C 178.236 178.236 178.599 -0.363 RESID 429 (R): CA 58.307 58.307 58.965 -0.658 RESID 429 (R): CB 30.073 30.073 30.244 -0.171 RESID 429 (R): H 8.011 8.011 7.874 0.137 RESID 430 (L): N 119.784 119.784 119.900 -0.116 RESID 430 (L): HA 4.048 4.048 4.072 -0.024 RESID 430 (L): C 178.209 178.209 178.806 -0.597 RESID 430 (L): CA 57.535 57.535 57.627 -0.092 RESID 430 (L): CB 42.218 42.218 41.915 0.303 RESID 430 (L): H 7.667 7.667 7.795 -0.128 RESID 431 (E): N 119.434 119.434 118.159 1.275 RESID 431 (E): HA 3.962 3.962 4.219 -0.257 RESID 431 (E): C 178.773 178.773 178.936 -0.163 RESID 431 (E): CA 59.470 59.470 59.141 0.329 RESID 431 (E): CB 29.667 29.667 29.521 0.146 RESID 431 (E): H 8.339 8.339 8.886 -0.547 RESID 432 (H): N 118.026 118.026 117.945 0.081 RESID 432 (H): HA 4.463 4.463 4.462 0.001 RESID 432 (H): C 177.322 177.322 177.000 0.322 RESID 432 (H): CA 58.432 58.432 58.253 0.179 RESID 432 (H): CB 29.237 29.237 30.387 -1.150 RESID 432 (H): H 7.995 7.995 7.615 0.380 RESID 433 (L): N 120.785 120.785 121.575 -0.790 RESID 433 (L): HA 3.971 3.971 4.078 -0.107 RESID 433 (L): C 179.014 179.014 178.268 0.746 RESID 433 (L): CA 57.570 57.570 56.825 0.745 RESID 433 (L): CB 41.606 41.606 41.181 0.425 RESID 433 (L): H 8.077 8.077 7.854 0.223 RESID 434 (E): N 119.107 119.107 119.538 -0.431 RESID 434 (E): HA 4.025 4.025 3.952 0.073 RESID 434 (E): C 178.187 178.187 178.983 -0.796 RESID 434 (E): CA 60.221 60.221 60.297 -0.076 RESID 434 (E): CB 30.104 30.104 29.188 0.916 RESID 434 (E): H 8.443 8.443 8.802 -0.359 RESID 435 (S): N 114.129 114.129 111.202 2.927 RESID 435 (S): HA 4.204 4.204 4.102 0.102 RESID 435 (S): C 175.924 175.924 175.539 0.385 RESID 435 (S): CA 61.303 61.303 60.356 0.947 RESID 435 (S): CB 63.070 63.070 62.867 0.203 RESID 435 (S): H 8.041 8.041 8.204 -0.163 RESID 436 (Q): N 120.201 120.201 119.670 0.531 RESID 436 (Q): HA 4.124 4.124 4.206 -0.082 RESID 436 (Q): C 178.242 178.242 178.111 0.131 RESID 436 (Q): CA 58.242 58.242 57.732 0.510 RESID 436 (Q): CB 29.001 29.001 29.230 -0.229 RESID 436 (Q): H 7.823 7.823 7.537 0.286 RESID 437 (V): N 117.503 117.503 120.389 -2.886 RESID 437 (V): HA 3.955 3.955 4.220 -0.265 RESID 437 (V): C 177.462 177.462 177.178 0.284 RESID 437 (V): CA 64.414 64.414 65.365 -0.951 RESID 437 (V): CB 32.192 32.192 31.683 0.509 RESID 437 (V): H 7.711 7.711 8.442 -0.731 RESID 438 (L): HA 4.072 4.072 4.274 -0.202 RESID 438 (L): C 177.614 177.614 176.801 0.813 RESID 438 (L): CA 56.521 56.521 55.369 1.152 RESID 438 (L): CB 42.149 42.149 41.224 0.924 RESID 439 (D): N 118.500 118.500 117.599 0.901 RESID 439 (D): HA 4.685 4.685 4.708 -0.023 RESID 439 (D): C 176.372 176.372 177.167 -0.795 RESID 439 (D): CA 54.653 54.653 54.286 0.367 RESID 439 (D): CB 41.425 41.425 42.288 -0.864 RESID 439 (D): H 7.872 7.872 7.880 -0.008 RESID 440 (E): N 120.701 120.701 119.157 1.544 RESID 440 (E): HA 4.188 4.188 4.087 0.101 RESID 440 (E): C 176.739 176.739 177.395 -0.656 RESID 440 (E): CA 57.310 57.310 58.696 -1.386 RESID 440 (E): CB 30.091 30.091 30.056 0.035 RESID 440 (E): H 7.929 7.929 8.523 -0.594 RESID 441 (Q): N 120.829 120.829 117.812 3.017 RESID 441 (Q): HA 4.341 4.341 4.408 -0.067 RESID 441 (Q): C 176.214 176.214 176.140 0.074 RESID 441 (Q): CA 56.103 56.103 54.994 1.109 RESID 441 (Q): CB 29.607 29.607 29.277 0.330 RESID 441 (Q): H 8.434 8.434 8.357 0.077 RESID 442 (T): N 114.861 114.861 112.716 2.145 RESID 442 (T): HA 4.258 4.258 4.274 -0.016 RESID 442 (T): C 174.095 174.095 175.959 -1.864 RESID 442 (T): CA 62.140 62.140 63.197 -1.057 RESID 442 (T): CB 69.870 69.870 69.141 0.729 RESID 442 (T): H 8.038 8.038 8.229 -0.191 RESID 443 (Y): N 122.709 122.709 119.068 3.641 RESID 443 (Y): HA 4.552 4.552 4.578 -0.026 RESID 443 (Y): C 175.303 175.303 175.216 0.087 RESID 443 (Y): CA 57.921 57.921 56.414 1.507 RESID 443 (Y): CB 38.982 38.982 36.615 2.367 RESID 443 (Y): H 8.171 8.171 8.445 -0.274 RESID 444 (Q): N 122.768 122.768 117.426 5.342 RESID 444 (Q): HA 4.284 4.284 3.808 0.476 RESID 444 (Q): C 175.372 175.372 174.476 0.896 RESID 444 (Q): CA 55.543 55.543 56.227 -0.684 RESID 444 (Q): CB 29.894 29.894 27.270 2.624 RESID 444 (Q): H 8.202 8.202 8.113 0.089 RESID 445 (E): N 122.370 122.370 118.930 3.440 RESID 445 (E): HA 4.225 4.225 3.891 0.334 RESID 445 (E): C 176.058 176.058 176.144 -0.086 RESID 445 (E): CA 56.612 56.612 55.844 0.768 RESID 445 (E): CB 30.517 30.517 29.517 1.000 RESID 445 (E): H 8.371 8.371 7.935 0.436 RESID 446 (D): N 121.090 121.090 126.051 -4.961 RESID 446 (D): HA 4.595 4.595 4.489 0.106 RESID 446 (D): C 175.872 175.872 175.425 0.447 RESID 446 (D): CA 54.382 54.382 55.820 -1.438 RESID 446 (D): CB 41.402 41.402 41.672 -0.270 RESID 446 (D): H 8.336 8.336 8.632 -0.296 RESID 447 (E): N 121.977 121.977 118.407 3.570 RESID 447 (E): HA 4.575 4.575 4.630 -0.055 RESID 447 (E): CA 54.442 54.442 52.975 1.467 RESID 447 (E): CB 30.254 30.254 31.097 -0.843 RESID 447 (E): H 8.194 8.194 7.956 0.238 RESID 448 (P): HA 4.461 4.461 4.659 -0.198 RESID 448 (P): C 177.160 177.160 176.203 0.957 RESID 448 (P): CA 63.371 63.371 63.291 0.080 RESID 448 (P): CB 32.302 32.302 31.473 0.829 RESID 449 (T): N 114.788 114.788 118.930 -4.142 RESID 449 (T): HA 4.292 4.292 4.628 -0.336 RESID 449 (T): C 174.664 174.664 173.434 1.230 RESID 449 (T): CA 62.117 62.117 60.973 1.144 RESID 449 (T): CB 69.861 69.861 70.516 -0.655 RESID 449 (T): H 8.235 8.235 8.455 -0.220 RESID 450 (I): N 123.074 123.074 124.364 -1.290 RESID 450 (I): HA 4.169 4.169 4.377 -0.208 RESID 450 (I): C 175.683 175.683 176.000 -0.317 RESID 450 (I): CA 60.987 60.987 60.205 0.782 RESID 450 (I): CB 38.983 38.983 37.283 1.700 RESID 450 (I): H 8.043 8.043 8.662 -0.619 RESID 451 (A): N 128.011 128.011 132.924 -4.913 RESID 451 (A): HA 4.332 4.332 4.286 0.046 RESID 451 (A): C 177.333 177.333 176.724 0.609 RESID 451 (A): CA 52.364 52.364 52.781 -0.417 RESID 451 (A): CB 19.534 19.534 19.652 -0.118 RESID 451 (A): H 8.277 8.277 8.834 -0.556 RESID 452 (S): N 116.575 116.575 111.322 5.253 RESID 452 (S): HA 4.672 4.672 4.453 0.219 RESID 452 (S): CA 56.230 56.230 56.859 -0.629 RESID 452 (S): CB 63.460 63.460 62.707 0.753 RESID 452 (S): H 8.161 8.161 7.330 0.831 RESID 453 (P): HA 4.395 4.395 4.307 0.088 RESID 453 (P): C 176.993 176.993 176.084 0.909 RESID 453 (P): CA 63.303 63.303 63.125 0.178 RESID 453 (P): CB 32.149 32.149 30.584 1.565 RESID 454 (V): N 119.733 119.733 122.417 -2.684 RESID 454 (V): HA 4.010 4.010 3.748 0.262 RESID 454 (V): CA 62.674 62.674 62.461 0.213 RESID 454 (V): CB 32.669 32.669 31.869 0.800 RESID 454 (V): H 8.058 8.058 7.632 0.426 RESID 455 (G): N 111.901 111.901 109.453 2.448 RESID 455 (G): CA 45.152 45.152 44.873 0.279 RESID 455 (G): H 8.255 8.255 7.671 0.584 RESID 456 (W): N 122.405 122.405 121.447 0.958 RESID 456 (W): HA 4.929 4.929 4.723 0.206 RESID 456 (W): CA 55.029 55.029 54.410 0.619 RESID 456 (W): CB 29.383 29.383 29.772 -0.389 RESID 456 (W): H 7.906 7.906 7.883 0.023 RESID 457 (P): HA 4.429 4.429 4.407 0.022 RESID 457 (P): C 175.951 175.951 176.045 -0.094 RESID 457 (P): CA 63.558 63.558 63.472 0.086 RESID 457 (P): CB 31.932 31.932 31.186 0.746 N HA C CA CB H RESID 336 (L): 8.538 ----- ----- ----- 1.443 0.557 RESID 337 (L): ----- -0.674 ----- 0.405 -1.619 ----- RESID 338 (W): -1.717 -0.834 ----- 1.072 0.029 0.163 RESID 339 (D): ----- -0.934 0.037 -1.193 1.447 ----- RESID 340 (Y): 0.431 -0.240 -0.077 1.201 0.945 0.066 RESID 341 (V): -3.908 -0.513 -0.270 0.831 -0.773 0.063 RESID 342 (Y): -0.802 -0.211 1.838 1.932 -0.028 -0.017 RESID 343 (Q): 1.206 -0.142 1.379 1.252 -0.812 0.105 RESID 344 (L): 1.135 -0.170 0.869 0.969 -0.079 0.275 RESID 345 (L): 0.944 -0.420 0.710 0.139 0.458 0.162 RESID 346 (S): 0.873 0.049 -1.449 0.917 0.451 0.011 RESID 347 (D): 1.090 0.115 -0.899 -0.269 0.010 -0.151 RESID 348 (S): -0.603 0.024 0.222 0.853 -0.068 -0.114 RESID 349 (R): -0.731 0.209 0.077 -0.338 0.101 0.681 RESID 350 (Y): -0.634 0.055 0.925 2.299 1.413 0.840 RESID 351 (E): 0.596 0.113 -0.750 0.823 0.984 -0.269 RESID 352 (N): -1.448 -0.097 -1.036 0.276 -2.067 0.681 RESID 353 (F): -1.309 0.105 1.337 ----- -0.369 0.609 RESID 354 (I): 2.856 0.024 6.130 -0.598 -1.279 -0.430 RESID 355 (R): -2.428 0.076 1.049 0.138 0.084 -0.115 RESID 356 (W): -0.491 0.152 -0.006 0.076 1.098 0.298 RESID 357 (E): 0.838 0.249 -0.189 -1.056 0.994 0.788 RESID 358 (D): -4.813 -0.275 0.787 -0.083 0.825 -0.937 RESID 359 (K): 3.598 -0.176 1.367 -0.096 0.508 0.629 RESID 360 (E): 0.592 -0.039 0.219 0.194 0.341 -0.440 RESID 361 (S): -0.551 0.143 -1.640 -0.825 0.725 -0.905 RESID 362 (K): 1.208 -0.485 -0.136 0.729 -0.395 0.336 RESID 363 (I): -3.101 0.344 1.346 0.168 2.839 0.059 RESID 364 (F): 1.661 0.312 6.430 0.134 1.515 0.691 RESID 365 (R): -2.394 0.849 1.842 0.061 2.716 0.520 RESID 366 (I): -2.340 0.171 -1.241 0.721 0.545 0.418 RESID 367 (V): 0.269 -0.129 0.254 -1.088 0.451 -0.676 RESID 368 (D): -3.871 0.171 ----- -0.581 0.714 -0.837 RESID 369 (P): ----- -0.585 -0.242 -0.297 -0.784 ----- RESID 370 (N): -0.816 -0.023 0.800 0.389 0.092 -0.586 RESID 371 (G): 2.700 ----- -0.585 0.918 ----- 0.401 RESID 372 (L): -0.965 -0.245 -1.208 -0.011 0.797 0.205 RESID 373 (A): -1.661 0.313 -0.809 0.246 -0.201 -0.796 RESID 374 (R): -0.886 -0.024 0.244 0.746 0.482 -0.472 RESID 375 (L): 1.446 -0.081 0.754 0.261 -0.110 -0.577 RESID 376 (W): 0.079 0.276 -0.528 -0.740 -0.272 0.062 RESID 377 (G): -1.466 ----- 0.559 0.892 ----- -0.119 RESID 378 (N): -0.964 0.063 0.768 0.409 -0.202 0.098 RESID 379 (H): 1.753 -0.072 -0.423 0.894 0.070 0.470 RESID 380 (K): -0.947 -0.099 0.043 -1.023 -0.526 0.089 RESID 381 (N): 2.277 0.126 -0.502 -0.202 -0.464 0.174 RESID 382 (R): -0.304 0.133 -0.260 -0.319 1.086 0.510 RESID 383 (T): -0.048 -0.171 -0.558 -1.189 0.332 -0.417 RESID 384 (N): -1.446 -0.088 0.885 0.376 0.808 -0.025 RESID 385 (M): -1.779 -0.069 0.144 0.434 -0.932 0.212 RESID 386 (T): -8.591 -0.010 0.330 -1.869 1.312 -0.882 RESID 387 (Y): -3.174 -0.001 -0.540 -0.946 -1.278 0.442 RESID 388 (E): 3.388 -0.248 0.909 0.944 -0.146 -0.150 RESID 389 (K): 1.764 -0.215 -0.153 1.290 0.771 -0.292 RESID 390 (M): 0.767 -0.550 0.839 1.636 0.536 0.186 RESID 391 (S): -1.591 -0.102 0.509 0.210 -0.102 0.534 RESID 392 (R): 2.182 -0.058 0.862 1.026 0.696 -0.085 RESID 393 (A): 0.254 -0.006 0.327 0.491 -0.078 0.035 RESID 394 (L): -1.252 0.718 -0.166 1.403 -0.159 0.904 RESID 395 (R): -1.825 -0.401 1.048 0.520 0.551 -0.358 RESID 396 (H): 1.297 -0.051 0.042 -0.322 0.019 -0.366 RESID 397 (Y): -1.903 -0.201 1.518 3.148 1.034 -0.333 RESID 398 (Y): 2.896 0.850 -5.770 -2.610 -0.552 0.788 RESID 399 (K): 2.155 -0.040 0.071 0.239 0.268 0.125 RESID 400 (L): -1.287 0.042 -0.963 -0.663 0.999 -0.523 RESID 401 (N): 0.505 -0.116 -2.543 -0.192 0.399 0.435 RESID 402 (I): -3.980 0.274 0.940 -0.791 1.560 -0.203 RESID 403 (I): 0.107 -0.117 -0.116 -0.122 2.418 -0.308 RESID 404 (R): -2.876 -0.165 0.888 0.106 0.967 0.559 RESID 405 (K): 4.235 -0.712 0.311 1.222 -0.944 -0.126 RESID 406 (E): 3.591 0.064 ----- -0.458 0.722 -0.203 RESID 407 (P): ----- 0.037 0.137 -0.613 0.842 ----- RESID 408 (G): -2.699 ----- 0.099 0.483 ----- -0.151 RESID 409 (Q): -1.525 -0.122 -0.707 -0.121 0.056 -0.220 RESID 410 (R): -1.300 0.011 -1.086 -0.738 2.004 -0.393 RESID 411 (L): -0.598 -0.317 -1.701 1.354 -0.719 0.308 RESID 412 (L): -2.650 0.684 -0.215 -0.612 4.192 -0.650 RESID 413 (F): -2.604 -0.589 -1.888 1.582 1.993 -0.237 RESID 414 (R): -0.338 0.299 2.611 -1.365 2.497 0.287 RESID 415 (F): -3.748 -0.049 0.029 0.245 2.705 -0.460 RESID 416 (M): -1.266 0.373 -0.342 -3.623 -1.376 0.146 RESID 417 (K): 4.010 0.161 0.555 0.169 2.174 0.214 RESID 418 (T): 2.149 -0.115 ----- 1.663 -0.930 -0.138 RESID 419 (P): ----- 0.604 -1.166 -0.855 0.099 ----- RESID 420 (D): 0.215 -0.056 1.455 0.129 -0.005 -0.457 RESID 421 (E): 2.339 -0.053 0.240 0.347 0.905 0.050 RESID 422 (I): -0.270 0.037 1.373 -0.828 0.476 0.215 RESID 423 (M): 1.784 0.019 -0.032 -0.353 0.778 0.311 RESID 424 (S): -0.640 0.026 0.056 0.558 -0.073 0.228 RESID 425 (G): 1.174 ----- -0.086 0.080 ----- 0.400 RESID 426 (R): 1.689 -0.267 0.489 0.310 -1.050 0.188 RESID 427 (T): 1.196 -0.028 0.097 -2.700 0.734 0.604 RESID 428 (D): 0.074 0.115 -0.232 -0.824 0.602 -0.132 RESID 429 (R): 0.922 0.057 -0.363 -0.658 -0.171 0.137 RESID 430 (L): -0.116 -0.024 -0.597 -0.092 0.303 -0.128 RESID 431 (E): 1.275 -0.257 -0.163 0.329 0.146 -0.547 RESID 432 (H): 0.081 0.001 0.322 0.179 -1.150 0.380 RESID 433 (L): -0.790 -0.107 0.746 0.745 0.425 0.223 RESID 434 (E): -0.431 0.073 -0.796 -0.076 0.916 -0.359 RESID 435 (S): 2.927 0.102 0.385 0.947 0.203 -0.163 RESID 436 (Q): 0.531 -0.082 0.131 0.510 -0.229 0.286 RESID 437 (V): -2.886 -0.265 0.284 -0.951 0.509 -0.731 RESID 438 (L): ----- -0.202 0.813 1.152 0.924 ----- RESID 439 (D): 0.901 -0.023 -0.795 0.367 -0.864 -0.008 RESID 440 (E): 1.544 0.101 -0.656 -1.386 0.035 -0.594 RESID 441 (Q): 3.017 -0.067 0.074 1.109 0.330 0.077 RESID 442 (T): 2.145 -0.016 -1.864 -1.057 0.729 -0.191 RESID 443 (Y): 3.641 -0.026 0.087 1.507 2.367 -0.274 RESID 444 (Q): 5.342 0.476 0.896 -0.684 2.624 0.089 RESID 445 (E): 3.440 0.334 -0.086 0.768 1.000 0.436 RESID 446 (D): -4.961 0.106 0.447 -1.438 -0.270 -0.296 RESID 447 (E): 3.570 -0.055 ----- 1.467 -0.843 0.238 RESID 448 (P): ----- -0.198 0.957 0.080 0.829 ----- RESID 449 (T): -4.142 -0.336 1.230 1.144 -0.655 -0.220 RESID 450 (I): -1.290 -0.208 -0.317 0.782 1.700 -0.619 RESID 451 (A): -4.913 0.046 0.609 -0.417 -0.118 -0.556 RESID 452 (S): 5.253 0.219 ----- -0.629 0.753 0.831 RESID 453 (P): ----- 0.088 0.909 0.178 1.565 ----- RESID 454 (V): -2.684 0.262 ----- 0.213 0.800 0.426 RESID 455 (G): 2.448 ----- ----- 0.279 ----- 0.584 RESID 456 (W): 0.958 0.206 ----- 0.619 -0.389 0.023 RESID 457 (P): ----- 0.022 -0.094 0.086 0.746 ----- DATA CS_STAT_INFO N RMS: 2.531 ppm Count: 114 Average Difference: -0.055 +/- 2.542 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 127 Average Difference: 0.010 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.324 ppm Count: 111 Average Difference: -0.166 +/- 1.320 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 121 Average Difference: -0.142 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 117 Average Difference: -0.431 +/- 1.025 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 114 Average Difference: -0.023 +/- 0.440 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 116.428 7.179 RESID 335 (R): HA 4.382 4.382 4.693 -0.311 RESID 335 (R): CA 56.926 56.926 55.607 1.319 RESID 335 (R): H 9.161 9.161 8.461 0.700 RESID 336 (L): N 122.412 122.412 120.111 2.301 RESID 336 (L): CB 42.172 42.172 43.676 -1.504 RESID 336 (L): H 8.775 8.775 8.327 0.448 RESID 337 (L): HA 3.669 3.669 4.519 -0.850 RESID 337 (L): CA 59.053 59.053 57.981 1.072 RESID 337 (L): CB 40.447 40.447 42.696 -2.248 RESID 338 (W): N 114.197 114.197 119.102 -4.905 RESID 338 (W): HA 3.747 3.747 4.612 -0.865 RESID 338 (W): CA 60.071 60.071 59.892 0.179 RESID 338 (W): CB 28.481 28.481 28.235 0.246 RESID 338 (W): H 7.595 7.595 7.508 0.087 RESID 339 (D): HA 3.648 3.648 4.563 -0.915 RESID 339 (D): C 177.491 177.491 177.422 0.069 RESID 339 (D): CA 56.197 56.197 55.954 0.243 RESID 339 (D): CB 41.702 41.702 39.864 1.838 RESID 340 (Y): N 120.786 120.786 121.958 -1.172 RESID 340 (Y): HA 3.851 3.851 4.138 -0.287 RESID 340 (Y): C 177.016 177.016 177.380 -0.364 RESID 340 (Y): CA 61.921 61.921 61.187 0.734 RESID 340 (Y): CB 39.202 39.202 38.659 0.543 RESID 340 (Y): H 7.929 7.929 7.350 0.579 RESID 341 (V): N 114.828 114.828 119.528 -4.700 RESID 341 (V): HA 2.982 2.982 3.537 -0.555 RESID 341 (V): C 176.795 176.795 177.075 -0.280 RESID 341 (V): CA 66.855 66.855 65.623 1.232 RESID 341 (V): CB 31.152 31.152 31.806 -0.654 RESID 341 (V): H 8.291 8.291 8.420 -0.129 RESID 342 (Y): N 119.177 119.177 119.822 -0.645 RESID 342 (Y): HA 3.617 3.617 3.870 -0.253 RESID 342 (Y): C 178.765 178.765 177.017 1.748 RESID 342 (Y): CA 62.960 62.960 61.854 1.106 RESID 342 (Y): CB 38.232 38.232 38.258 -0.026 RESID 342 (Y): H 7.712 7.712 8.002 -0.290 RESID 343 (Q): N 118.873 118.873 117.167 1.706 RESID 343 (Q): HA 3.833 3.833 4.045 -0.212 RESID 343 (Q): C 179.917 179.917 177.346 2.571 RESID 343 (Q): CA 58.821 58.821 57.559 1.262 RESID 343 (Q): CB 27.649 27.649 28.069 -0.420 RESID 343 (Q): H 8.076 8.076 7.442 0.634 RESID 344 (L): N 121.381 121.381 119.530 1.851 RESID 344 (L): HA 3.611 3.611 3.763 -0.152 RESID 344 (L): C 179.861 179.861 179.353 0.508 RESID 344 (L): CA 58.121 58.121 57.125 0.996 RESID 344 (L): CB 41.382 41.382 41.406 -0.024 RESID 344 (L): H 7.772 7.772 7.364 0.408 RESID 345 (L): N 116.801 116.801 116.519 0.282 RESID 345 (L): HA 3.513 3.513 3.907 -0.394 RESID 345 (L): C 178.221 178.221 177.442 0.779 RESID 345 (L): CA 56.568 56.568 56.809 -0.241 RESID 345 (L): CB 41.431 41.431 41.310 0.120 RESID 345 (L): H 7.546 7.546 7.497 0.049 RESID 346 (S): N 112.511 112.511 109.021 3.490 RESID 346 (S): HA 4.542 4.542 4.574 -0.032 RESID 346 (S): C 172.510 172.510 174.037 -1.527 RESID 346 (S): CA 58.891 58.891 57.710 1.181 RESID 346 (S): CB 63.993 63.993 63.704 0.289 RESID 346 (S): H 7.277 7.277 7.298 -0.021 RESID 347 (D): N 122.234 122.234 121.529 0.705 RESID 347 (D): HA 4.969 4.969 4.919 0.050 RESID 347 (D): C 175.703 175.703 176.619 -0.916 RESID 347 (D): CA 52.761 52.761 52.832 -0.071 RESID 347 (D): CB 43.427 43.427 43.612 -0.185 RESID 347 (D): H 7.353 7.353 7.653 -0.300 RESID 348 (S): N 120.139 120.139 120.619 -0.480 RESID 348 (S): HA 4.371 4.371 4.330 0.041 RESID 348 (S): C 176.259 176.259 176.204 0.055 RESID 348 (S): CA 61.131 61.131 60.053 1.078 RESID 348 (S): CB 63.177 63.177 63.289 -0.112 RESID 348 (S): H 8.691 8.691 8.855 -0.164 RESID 349 (R): N 122.716 122.716 122.925 -0.209 RESID 349 (R): HA 4.114 4.114 3.902 0.212 RESID 349 (R): C 178.154 178.154 177.829 0.325 RESID 349 (R): CA 58.531 58.531 58.882 -0.351 RESID 349 (R): CB 29.794 29.794 29.770 0.024 RESID 349 (R): H 8.586 8.586 7.931 0.655 RESID 350 (Y): N 116.201 116.201 117.009 -0.808 RESID 350 (Y): HA 4.883 4.883 4.801 0.082 RESID 350 (Y): C 177.029 177.029 176.133 0.896 RESID 350 (Y): CA 58.741 58.741 56.394 2.347 RESID 350 (Y): CB 37.642 37.642 36.158 1.484 RESID 350 (Y): H 8.291 8.291 7.437 0.854 RESID 351 (E): N 120.803 120.803 120.949 -0.146 RESID 351 (E): HA 4.466 4.466 4.144 0.322 RESID 351 (E): C 176.324 176.324 177.193 -0.869 RESID 351 (E): CA 59.132 59.132 59.090 0.042 RESID 351 (E): CB 29.864 29.864 28.870 0.994 RESID 351 (E): H 7.513 7.513 7.814 -0.301 RESID 352 (N): N 114.531 114.531 115.168 -0.637 RESID 352 (N): HA 4.492 4.492 4.597 -0.105 RESID 352 (N): C 174.497 174.497 175.493 -0.996 RESID 352 (N): CA 54.122 54.122 53.565 0.557 RESID 352 (N): CB 36.935 36.935 39.063 -2.128 RESID 352 (N): H 8.649 8.649 8.028 0.621 RESID 353 (F): N 115.501 115.501 116.395 -0.894 RESID 353 (F): HA 4.751 4.751 4.620 0.131 RESID 353 (F): C 176.442 176.442 175.108 1.334 RESID 353 (F): CB 41.502 41.502 41.957 -0.455 RESID 353 (F): H 8.555 8.555 7.953 0.602 RESID 354 (I): N 120.734 120.734 118.022 2.712 RESID 354 (I): HA 5.059 5.059 5.022 0.037 RESID 354 (I): C 179.332 179.332 173.205 6.127 RESID 354 (I): CA 59.831 59.831 60.452 -0.621 RESID 354 (I): CB 40.623 40.623 41.874 -1.251 RESID 354 (I): H 8.428 8.428 8.780 -0.352 RESID 355 (R): N 121.187 121.187 122.994 -1.807 RESID 355 (R): HA 4.904 4.904 4.857 0.047 RESID 355 (R): C 175.152 175.152 174.344 0.808 RESID 355 (R): CA 54.529 54.529 54.421 0.108 RESID 355 (R): CB 33.599 33.599 33.372 0.227 RESID 355 (R): H 8.671 8.671 8.917 -0.246 RESID 356 (W): N 122.024 122.024 123.594 -1.570 RESID 356 (W): HA 4.884 4.884 4.722 0.162 RESID 356 (W): C 176.642 176.642 176.912 -0.270 RESID 356 (W): CA 57.960 57.960 57.963 -0.003 RESID 356 (W): CB 30.634 30.634 29.351 1.283 RESID 356 (W): H 9.159 9.159 8.981 0.178 RESID 357 (E): N 125.331 125.331 125.362 -0.031 RESID 357 (E): HA 4.681 4.681 4.374 0.307 RESID 357 (E): C 176.775 176.775 176.326 0.449 RESID 357 (E): CA 56.990 56.990 58.204 -1.214 RESID 357 (E): CB 31.579 31.579 30.784 0.795 RESID 357 (E): H 9.504 9.504 8.578 0.926 RESID 358 (D): N 116.213 116.213 118.806 -2.593 RESID 358 (D): HA 4.771 4.771 4.876 -0.105 RESID 358 (D): C 176.167 176.167 175.446 0.721 RESID 358 (D): CA 53.541 53.541 53.628 -0.087 RESID 358 (D): CB 41.932 41.932 42.078 -0.146 RESID 358 (D): H 7.846 7.846 8.283 -0.437 RESID 359 (K): N 127.762 127.762 125.724 2.038 RESID 359 (K): HA 3.157 3.157 3.351 -0.194 RESID 359 (K): C 178.776 178.776 177.830 0.946 RESID 359 (K): CA 60.229 60.229 59.034 1.195 RESID 359 (K): CB 32.734 32.734 32.137 0.597 RESID 359 (K): H 9.216 9.216 8.524 0.692 RESID 360 (E): N 119.601 119.601 118.374 1.227 RESID 360 (E): HA 3.925 3.925 4.009 -0.084 RESID 360 (E): C 178.684 178.684 178.675 0.009 RESID 360 (E): CA 59.570 59.570 58.858 0.712 RESID 360 (E): CB 29.177 29.177 29.452 -0.275 RESID 360 (E): H 8.340 8.340 8.351 -0.011 RESID 361 (S): N 113.301 113.301 113.907 -0.606 RESID 361 (S): HA 4.494 4.494 4.321 0.173 RESID 361 (S): C 172.357 172.357 173.790 -1.433 RESID 361 (S): CA 58.807 58.807 60.603 -1.796 RESID 361 (S): CB 63.768 63.768 63.445 0.323 RESID 361 (S): H 7.463 7.463 8.319 -0.856 RESID 362 (K): N 115.170 115.170 113.721 1.449 RESID 362 (K): HA 3.910 3.910 4.218 -0.308 RESID 362 (K): C 175.500 175.500 175.419 0.081 RESID 362 (K): CA 57.630 57.630 57.145 0.485 RESID 362 (K): CB 29.801 29.801 29.989 -0.188 RESID 362 (K): H 7.752 7.752 7.285 0.467 RESID 363 (I): N 118.274 118.274 120.820 -2.546 RESID 363 (I): HA 5.375 5.375 4.923 0.452 RESID 363 (I): C 177.068 177.068 175.727 1.341 RESID 363 (I): CA 60.428 60.428 60.529 -0.101 RESID 363 (I): CB 40.206 40.206 37.963 2.243 RESID 363 (I): H 8.262 8.262 8.105 0.157 RESID 364 (F): N 128.285 128.285 126.523 1.762 RESID 364 (F): HA 5.566 5.566 5.287 0.279 RESID 364 (F): C 179.560 179.560 172.984 6.576 RESID 364 (F): CA 55.080 55.080 55.295 -0.215 RESID 364 (F): CB 44.097 44.097 42.675 1.421 RESID 364 (F): H 9.936 9.936 9.172 0.764 RESID 365 (R): N 120.953 120.953 123.433 -2.480 RESID 365 (R): HA 5.484 5.484 4.566 0.918 RESID 365 (R): C 176.522 176.522 174.565 1.957 RESID 365 (R): CA 53.584 53.584 53.613 -0.029 RESID 365 (R): CB 36.439 36.439 33.673 2.766 RESID 365 (R): H 9.430 9.430 9.028 0.402 RESID 366 (I): N 125.455 125.455 127.724 -2.269 RESID 366 (I): HA 4.201 4.201 3.963 0.238 RESID 366 (I): C 173.923 173.923 174.775 -0.852 RESID 366 (I): CA 63.110 63.110 62.610 0.500 RESID 366 (I): CB 37.964 37.964 37.336 0.628 RESID 366 (I): H 8.639 8.639 7.925 0.714 RESID 367 (V): N 129.251 129.251 127.343 1.908 RESID 367 (V): HA 3.674 3.674 3.937 -0.263 RESID 367 (V): C 175.948 175.948 176.246 -0.298 RESID 367 (V): CA 64.171 64.171 64.177 -0.006 RESID 367 (V): CB 32.870 32.870 32.714 0.156 RESID 367 (V): H 7.839 7.839 8.482 -0.643 RESID 368 (D): N 114.991 114.991 119.240 -4.249 RESID 368 (D): HA 5.213 5.213 4.995 0.218 RESID 368 (D): CA 50.242 50.242 50.634 -0.392 RESID 368 (D): CB 42.169 42.169 42.200 -0.031 RESID 368 (D): H 7.279 7.279 7.991 -0.712 RESID 369 (P): HA 3.794 3.794 4.379 -0.585 RESID 369 (P): C 178.037 178.037 178.219 -0.182 RESID 369 (P): CA 65.619 65.619 65.587 0.032 RESID 369 (P): CB 31.057 31.057 31.951 -0.895 RESID 370 (N): N 115.439 115.439 115.966 -0.527 RESID 370 (N): HA 4.596 4.596 4.668 -0.072 RESID 370 (N): C 178.570 178.570 177.837 0.733 RESID 370 (N): CA 56.501 56.501 56.505 -0.005 RESID 370 (N): CB 38.012 38.012 38.300 -0.288 RESID 370 (N): H 8.121 8.121 8.538 -0.417 RESID 371 (G): N 111.317 111.317 109.040 2.277 RESID 371 (G): C 176.090 176.090 176.774 -0.684 RESID 371 (G): CA 47.932 47.932 47.168 0.764 RESID 371 (G): H 8.622 8.622 9.040 -0.418 RESID 372 (L): N 122.892 122.892 123.605 -0.713 RESID 372 (L): HA 4.031 4.031 4.319 -0.288 RESID 372 (L): C 177.766 177.766 178.875 -1.109 RESID 372 (L): CA 57.830 57.830 57.810 0.020 RESID 372 (L): CB 42.132 42.132 41.328 0.804 RESID 372 (L): H 8.881 8.881 8.709 0.172 RESID 373 (A): N 120.112 120.112 121.670 -1.558 RESID 373 (A): HA 4.458 4.458 4.206 0.252 RESID 373 (A): C 179.093 179.093 180.040 -0.947 RESID 373 (A): CA 55.451 55.451 55.125 0.326 RESID 373 (A): CB 18.324 18.324 18.567 -0.243 RESID 373 (A): H 8.072 8.072 8.476 -0.404 RESID 374 (R): N 117.916 117.916 118.820 -0.904 RESID 374 (R): HA 4.093 4.093 4.138 -0.045 RESID 374 (R): C 179.473 179.473 179.096 0.377 RESID 374 (R): CA 59.372 59.372 58.525 0.847 RESID 374 (R): CB 30.114 30.114 29.718 0.396 RESID 374 (R): H 7.769 7.769 8.142 -0.373 RESID 375 (L): N 121.489 121.489 120.311 1.178 RESID 375 (L): HA 4.007 4.007 4.094 -0.087 RESID 375 (L): C 180.049 180.049 179.407 0.642 RESID 375 (L): CA 58.390 58.390 58.155 0.235 RESID 375 (L): CB 41.552 41.552 41.637 -0.085 RESID 375 (L): H 7.903 7.903 8.483 -0.580 RESID 376 (W): N 121.466 121.466 121.456 0.010 RESID 376 (W): HA 4.089 4.089 3.819 0.270 RESID 376 (W): C 177.939 177.939 178.502 -0.563 RESID 376 (W): CA 60.022 60.022 60.998 -0.976 RESID 376 (W): CB 28.817 28.817 29.020 -0.203 RESID 376 (W): H 8.633 8.633 8.956 -0.323 RESID 377 (G): N 105.142 105.142 105.749 -0.607 RESID 377 (G): C 176.128 176.128 175.697 0.431 RESID 377 (G): CA 48.035 48.035 46.764 1.271 RESID 377 (G): H 8.828 8.828 8.715 0.113 RESID 378 (N): N 120.327 120.327 121.359 -1.032 RESID 378 (N): HA 4.402 4.402 4.357 0.045 RESID 378 (N): C 178.625 178.625 177.707 0.918 RESID 378 (N): CA 56.231 56.231 55.828 0.403 RESID 378 (N): CB 38.132 38.132 38.420 -0.288 RESID 378 (N): H 8.212 8.212 8.383 -0.171 RESID 379 (H): N 121.871 121.871 119.579 2.292 RESID 379 (H): HA 4.205 4.205 4.343 -0.138 RESID 379 (H): C 176.086 176.086 176.499 -0.413 RESID 379 (H): CA 59.390 59.390 58.342 1.048 RESID 379 (H): CB 29.564 29.564 29.747 -0.183 RESID 379 (H): H 8.094 8.094 7.595 0.499 RESID 380 (K): N 115.181 115.181 117.161 -1.980 RESID 380 (K): HA 3.911 3.911 4.135 -0.224 RESID 380 (K): C 175.348 175.348 175.263 0.085 RESID 380 (K): CA 53.632 53.632 54.944 -1.312 RESID 380 (K): CB 30.742 30.742 30.944 -0.202 RESID 380 (K): H 7.482 7.482 7.386 0.096 RESID 381 (N): N 116.362 116.362 113.162 3.200 RESID 381 (N): HA 4.259 4.259 4.129 0.130 RESID 381 (N): C 174.400 174.400 174.794 -0.394 RESID 381 (N): CA 54.312 54.312 54.223 0.089 RESID 381 (N): CB 37.272 37.272 36.938 0.334 RESID 381 (N): H 7.753 7.753 7.596 0.157 RESID 382 (R): N 117.723 117.723 118.610 -0.887 RESID 382 (R): HA 4.658 4.658 4.543 0.115 RESID 382 (R): C 176.209 176.209 176.295 -0.086 RESID 382 (R): CA 53.668 53.668 54.596 -0.928 RESID 382 (R): CB 32.212 32.212 31.145 1.067 RESID 382 (R): H 8.476 8.476 8.154 0.322 RESID 383 (T): N 114.109 114.109 113.436 0.673 RESID 383 (T): HA 4.221 4.221 4.374 -0.153 RESID 383 (T): C 174.644 174.644 174.997 -0.353 RESID 383 (T): CA 62.187 62.187 63.476 -1.289 RESID 383 (T): CB 69.710 69.710 69.555 0.155 RESID 383 (T): H 8.333 8.333 8.439 -0.106 RESID 384 (N): N 118.768 118.768 120.163 -1.395 RESID 384 (N): HA 4.609 4.609 4.856 -0.247 RESID 384 (N): C 174.975 174.975 173.972 1.003 RESID 384 (N): CA 53.193 53.193 51.773 1.420 RESID 384 (N): CB 37.632 37.632 36.822 0.810 RESID 384 (N): H 8.521 8.521 8.336 0.185 RESID 385 (M): N 119.621 119.621 120.362 -0.741 RESID 385 (M): HA 4.566 4.566 4.772 -0.206 RESID 385 (M): C 175.078 175.078 174.853 0.225 RESID 385 (M): CA 55.298 55.298 55.061 0.237 RESID 385 (M): CB 31.244 31.244 35.963 -4.719 RESID 385 (M): H 8.162 8.162 7.537 0.625 RESID 386 (T): N 113.114 113.114 117.705 -4.591 RESID 386 (T): HA 4.824 4.824 4.701 0.123 RESID 386 (T): C 175.549 175.549 174.384 1.165 RESID 386 (T): CA 59.060 59.060 61.289 -2.229 RESID 386 (T): CB 72.290 72.290 71.567 0.723 RESID 386 (T): H 7.031 7.031 8.031 -1.000 RESID 387 (Y): N 123.401 123.401 124.982 -1.581 RESID 387 (Y): HA 4.134 4.134 4.162 -0.028 RESID 387 (Y): C 177.304 177.304 177.189 0.115 RESID 387 (Y): CA 62.300 62.300 63.066 -0.766 RESID 387 (Y): CB 37.359 37.359 38.784 -1.425 RESID 387 (Y): H 9.691 9.691 9.094 0.597 RESID 388 (E): N 120.999 120.999 117.285 3.714 RESID 388 (E): HA 3.823 3.823 4.082 -0.259 RESID 388 (E): C 179.213 179.213 178.251 0.962 RESID 388 (E): CA 60.477 60.477 59.248 1.229 RESID 388 (E): CB 28.895 28.895 29.158 -0.263 RESID 388 (E): H 8.838 8.838 9.069 -0.231 RESID 389 (K): N 118.962 118.962 116.956 2.006 RESID 389 (K): HA 3.939 3.939 4.158 -0.219 RESID 389 (K): C 178.797 178.797 178.328 0.469 RESID 389 (K): CA 60.065 60.065 58.334 1.731 RESID 389 (K): CB 33.378 33.378 32.936 0.442 RESID 389 (K): H 7.506 7.506 7.796 -0.290 RESID 390 (M): N 120.087 120.087 119.432 0.655 RESID 390 (M): HA 3.869 3.869 4.336 -0.467 RESID 390 (M): C 178.146 178.146 177.450 0.696 RESID 390 (M): CA 59.776 59.776 58.177 1.599 RESID 390 (M): CB 33.462 33.462 32.937 0.525 RESID 390 (M): H 8.051 8.051 7.986 0.065 RESID 391 (S): N 114.537 114.537 115.437 -0.900 RESID 391 (S): HA 3.786 3.786 3.873 -0.087 RESID 391 (S): C 176.380 176.380 176.022 0.358 RESID 391 (S): CA 61.600 61.600 61.120 0.480 RESID 391 (S): CB 62.251 62.251 62.805 -0.554 RESID 391 (S): H 8.853 8.853 8.647 0.206 RESID 392 (R): N 122.214 122.214 121.339 0.875 RESID 392 (R): HA 3.928 3.928 4.019 -0.091 RESID 392 (R): C 178.732 178.732 178.146 0.586 RESID 392 (R): CA 59.490 59.490 58.684 0.806 RESID 392 (R): CB 30.207 30.207 29.413 0.794 RESID 392 (R): H 7.471 7.471 7.602 -0.131 RESID 393 (A): N 121.091 121.091 121.286 -0.195 RESID 393 (A): HA 4.162 4.162 4.177 -0.015 RESID 393 (A): C 179.699 179.699 179.440 0.259 RESID 393 (A): CA 54.722 54.722 54.460 0.262 RESID 393 (A): CB 18.154 18.154 18.274 -0.120 RESID 393 (A): H 7.376 7.376 7.416 -0.040 RESID 394 (L): N 117.568 117.568 118.761 -1.193 RESID 394 (L): HA 3.777 3.777 2.944 0.833 RESID 394 (L): C 178.085 178.085 178.197 -0.112 RESID 394 (L): CA 58.075 58.075 56.835 1.240 RESID 394 (L): CB 41.052 41.052 41.154 -0.102 RESID 394 (L): H 7.853 7.853 6.991 0.862 RESID 395 (R): N 116.111 116.111 118.183 -2.072 RESID 395 (R): HA 3.529 3.529 4.152 -0.623 RESID 395 (R): C 179.519 179.519 178.621 0.898 RESID 395 (R): CA 59.133 59.133 58.609 0.524 RESID 395 (R): CB 30.004 30.004 29.479 0.525 RESID 395 (R): H 7.521 7.521 8.084 -0.563 RESID 396 (H): N 118.081 118.081 116.932 1.149 RESID 396 (H): HA 4.436 4.436 4.527 -0.091 RESID 396 (H): C 177.826 177.826 177.719 0.107 RESID 396 (H): CA 59.063 59.063 59.487 -0.424 RESID 396 (H): CB 30.154 30.154 30.271 -0.117 RESID 396 (H): H 7.241 7.241 7.689 -0.448 RESID 397 (Y): N 116.301 116.301 119.553 -3.252 RESID 397 (Y): HA 4.128 4.128 4.210 -0.082 RESID 397 (Y): C 179.075 179.075 177.882 1.193 RESID 397 (Y): CA 61.525 61.525 59.012 2.513 RESID 397 (Y): CB 37.522 37.522 36.560 0.962 RESID 397 (Y): H 7.532 7.532 7.787 -0.255 RESID 398 (Y): N 121.389 121.389 117.777 3.612 RESID 398 (Y): HA 5.474 5.474 4.678 0.796 RESID 398 (Y): C 172.285 172.285 178.079 -5.794 RESID 398 (Y): CA 57.651 57.651 60.352 -2.701 RESID 398 (Y): CB 37.055 37.055 37.589 -0.534 RESID 398 (Y): H 8.061 8.061 7.452 0.609 RESID 399 (K): N 121.098 121.098 118.675 2.423 RESID 399 (K): HA 4.125 4.125 4.164 -0.039 RESID 399 (K): C 178.122 178.122 178.049 0.073 RESID 399 (K): CA 58.801 58.801 58.424 0.377 RESID 399 (K): CB 32.242 32.242 31.996 0.246 RESID 399 (K): H 7.799 7.799 7.675 0.124 RESID 400 (L): N 116.117 116.117 116.563 -0.446 RESID 400 (L): HA 4.312 4.312 4.264 0.048 RESID 400 (L): C 175.903 175.903 176.758 -0.855 RESID 400 (L): CA 54.642 54.642 54.916 -0.274 RESID 400 (L): CB 42.796 42.796 41.809 0.987 RESID 400 (L): H 7.257 7.257 7.529 -0.272 RESID 401 (N): N 115.181 115.181 114.006 1.175 RESID 401 (N): HA 4.368 4.368 4.395 -0.027 RESID 401 (N): C 173.597 173.597 175.207 -1.610 RESID 401 (N): CA 54.622 54.622 54.256 0.366 RESID 401 (N): CB 37.252 37.252 37.663 -0.411 RESID 401 (N): H 8.061 8.061 7.627 0.434 RESID 402 (I): N 114.031 114.031 117.128 -3.097 RESID 402 (I): HA 4.128 4.128 3.857 0.271 RESID 402 (I): C 176.467 176.467 175.568 0.899 RESID 402 (I): CA 63.720 63.720 64.244 -0.524 RESID 402 (I): CB 40.491 40.491 38.963 1.528 RESID 402 (I): H 8.104 8.104 7.937 0.167 RESID 403 (I): N 116.973 116.973 116.502 0.471 RESID 403 (I): HA 5.014 5.014 5.207 -0.193 RESID 403 (I): C 174.039 174.039 173.899 0.140 RESID 403 (I): CA 59.357 59.357 59.381 -0.024 RESID 403 (I): CB 43.362 43.362 41.897 1.465 RESID 403 (I): H 7.099 7.099 7.323 -0.224 RESID 404 (R): N 123.639 123.639 123.902 -0.263 RESID 404 (R): HA 4.771 4.771 4.970 -0.199 RESID 404 (R): C 174.917 174.917 174.296 0.621 RESID 404 (R): CA 54.261 54.261 54.205 0.056 RESID 404 (R): CB 34.689 34.689 33.590 1.099 RESID 404 (R): H 8.983 8.983 8.591 0.392 RESID 405 (K): N 125.665 125.665 122.609 3.056 RESID 405 (K): HA 4.071 4.071 4.573 -0.502 RESID 405 (K): C 176.525 176.525 176.518 0.007 RESID 405 (K): CA 56.470 56.470 56.398 0.072 RESID 405 (K): CB 32.649 32.649 33.041 -0.392 RESID 405 (K): H 8.263 8.263 8.512 -0.249 RESID 406 (E): N 128.072 128.072 124.646 3.426 RESID 406 (E): HA 4.432 4.432 4.494 -0.062 RESID 406 (E): CA 53.747 53.747 54.396 -0.649 RESID 406 (E): CB 29.914 29.914 29.654 0.260 RESID 406 (E): H 8.024 8.024 8.799 -0.775 RESID 407 (P): HA 4.282 4.282 4.242 0.040 RESID 407 (P): C 177.719 177.719 177.601 0.118 RESID 407 (P): CA 63.407 63.407 64.336 -0.929 RESID 407 (P): CB 32.184 32.184 31.301 0.883 RESID 408 (G): N 109.716 109.716 111.890 -2.174 RESID 408 (G): C 174.053 174.053 173.644 0.409 RESID 408 (G): CA 45.519 45.519 44.927 0.592 RESID 408 (G): H 8.531 8.531 8.691 -0.160 RESID 409 (Q): N 116.964 116.964 119.446 -2.482 RESID 409 (Q): HA 4.488 4.488 4.629 -0.141 RESID 409 (Q): C 175.390 175.390 176.063 -0.673 RESID 409 (Q): CA 54.359 54.359 54.055 0.304 RESID 409 (Q): CB 31.202 31.202 31.104 0.098 RESID 409 (Q): H 7.559 7.559 7.755 -0.196 RESID 410 (R): N 120.457 120.457 125.117 -4.660 RESID 410 (R): HA 4.262 4.262 4.034 0.228 RESID 410 (R): C 176.270 176.270 176.633 -0.363 RESID 410 (R): CA 56.821 56.821 58.571 -1.750 RESID 410 (R): CB 31.502 31.502 29.249 2.253 RESID 410 (R): H 8.251 8.251 8.867 -0.616 RESID 411 (L): N 119.348 119.348 119.817 -0.469 RESID 411 (L): HA 4.023 4.023 4.478 -0.455 RESID 411 (L): C 173.279 173.279 175.011 -1.732 RESID 411 (L): CA 55.030 55.030 53.355 1.675 RESID 411 (L): CB 40.335 40.335 41.603 -1.268 RESID 411 (L): H 8.435 8.435 8.041 0.394 RESID 412 (L): N 119.070 119.070 121.858 -2.788 RESID 412 (L): HA 5.013 5.013 4.291 0.722 RESID 412 (L): C 175.361 175.361 175.832 -0.471 RESID 412 (L): CA 53.212 53.212 54.424 -1.212 RESID 412 (L): CB 45.471 45.471 41.112 4.359 RESID 412 (L): H 6.751 6.751 7.497 -0.747 RESID 413 (F): N 122.184 122.184 124.816 -2.632 RESID 413 (F): HA 4.865 4.865 5.370 -0.505 RESID 413 (F): C 172.849 172.849 174.766 -1.917 RESID 413 (F): CA 55.921 55.921 54.377 1.544 RESID 413 (F): CB 44.569 44.569 42.525 2.044 RESID 413 (F): H 8.661 8.661 8.919 -0.258 RESID 414 (R): N 119.461 119.461 119.655 -0.194 RESID 414 (R): HA 5.581 5.581 5.232 0.349 RESID 414 (R): C 177.641 177.641 174.818 2.823 RESID 414 (R): CA 54.239 54.239 55.730 -1.491 RESID 414 (R): CB 36.198 36.198 33.972 2.226 RESID 414 (R): H 9.098 9.098 8.604 0.494 RESID 415 (F): N 124.274 124.274 127.670 -3.396 RESID 415 (F): HA 5.027 5.027 5.110 -0.083 RESID 415 (F): C 176.117 176.117 175.731 0.386 RESID 415 (F): CA 59.657 59.657 59.258 0.399 RESID 415 (F): CB 40.819 40.819 38.636 2.183 RESID 415 (F): H 8.928 8.928 9.583 -0.655 RESID 416 (M): N 121.081 121.081 122.294 -1.213 RESID 416 (M): HA 4.656 4.656 4.453 0.203 RESID 416 (M): C 176.444 176.444 176.520 -0.076 RESID 416 (M): CA 54.681 54.681 56.308 -1.627 RESID 416 (M): CB 31.698 31.698 32.682 -0.984 RESID 416 (M): H 8.676 8.676 8.407 0.269 RESID 417 (K): N 117.772 117.772 116.159 1.613 RESID 417 (K): HA 4.899 4.899 4.748 0.151 RESID 417 (K): C 175.621 175.621 175.037 0.584 RESID 417 (K): CA 54.522 54.522 54.772 -0.250 RESID 417 (K): CB 37.905 37.905 35.775 2.130 RESID 417 (K): H 7.624 7.624 7.443 0.181 RESID 418 (T): N 112.426 112.426 112.107 0.319 RESID 418 (T): HA 4.372 4.372 4.467 -0.095 RESID 418 (T): CA 59.786 59.786 58.696 1.090 RESID 418 (T): CB 68.040 68.040 68.225 -0.185 RESID 418 (T): H 8.787 8.787 9.238 -0.451 RESID 419 (P): HA 3.654 3.654 3.031 0.623 RESID 419 (P): C 177.412 177.412 178.417 -1.005 RESID 419 (P): CA 65.712 65.712 66.357 -0.645 RESID 419 (P): CB 31.762 31.762 31.575 0.187 RESID 420 (D): N 114.221 114.221 114.288 -0.067 RESID 420 (D): HA 4.224 4.224 4.227 -0.003 RESID 420 (D): C 178.341 178.341 177.264 1.077 RESID 420 (D): CA 56.657 56.657 56.501 0.156 RESID 420 (D): CB 40.642 40.642 40.552 0.090 RESID 420 (D): H 7.958 7.958 8.401 -0.443 RESID 421 (E): N 119.443 119.443 117.627 1.816 RESID 421 (E): HA 4.006 4.006 4.044 -0.038 RESID 421 (E): C 179.238 179.238 179.072 0.166 RESID 421 (E): CA 58.458 58.458 58.455 0.004 RESID 421 (E): CB 30.774 30.774 29.905 0.869 RESID 421 (E): H 7.628 7.628 7.521 0.107 RESID 422 (I): N 120.617 120.617 121.093 -0.476 RESID 422 (I): HA 3.589 3.589 3.492 0.097 RESID 422 (I): C 178.124 178.124 177.036 1.088 RESID 422 (I): CA 63.878 63.878 64.975 -1.097 RESID 422 (I): CB 38.142 38.142 37.559 0.583 RESID 422 (I): H 7.896 7.896 7.740 0.156 RESID 423 (M): N 117.857 117.857 116.013 1.844 RESID 423 (M): HA 4.365 4.365 4.301 0.063 RESID 423 (M): C 177.009 177.009 177.587 -0.578 RESID 423 (M): CA 56.527 56.527 57.378 -0.851 RESID 423 (M): CB 32.617 32.617 32.004 0.613 RESID 423 (M): H 8.161 8.161 8.307 -0.146 RESID 424 (S): N 114.591 114.591 114.816 -0.225 RESID 424 (S): HA 4.406 4.406 4.290 0.116 RESID 424 (S): C 175.262 175.262 175.184 0.078 RESID 424 (S): CA 59.482 59.482 59.526 -0.044 RESID 424 (S): CB 63.466 63.466 63.633 -0.167 RESID 424 (S): H 7.744 7.744 7.469 0.275 RESID 425 (G): N 109.590 109.590 107.601 1.989 RESID 425 (G): C 174.197 174.197 174.562 -0.365 RESID 425 (G): CA 45.122 45.122 45.288 -0.166 RESID 425 (G): H 7.970 7.970 7.646 0.324 RESID 426 (R): N 119.792 119.792 117.824 1.968 RESID 426 (R): HA 4.567 4.567 4.771 -0.204 RESID 426 (R): C 177.866 177.866 176.932 0.934 RESID 426 (R): CA 55.757 55.757 55.376 0.381 RESID 426 (R): CB 30.059 30.059 31.125 -1.066 RESID 426 (R): H 8.144 8.144 8.241 -0.097 RESID 427 (T): N 114.770 114.770 112.907 1.863 RESID 427 (T): HA 4.221 4.221 4.180 0.041 RESID 427 (T): C 175.449 175.449 175.618 -0.169 RESID 427 (T): CA 63.411 63.411 66.151 -2.740 RESID 427 (T): CB 69.080 69.080 68.234 0.846 RESID 427 (T): H 8.427 8.427 7.792 0.635 RESID 428 (D): N 122.017 122.017 121.916 0.101 RESID 428 (D): HA 4.404 4.404 4.328 0.076 RESID 428 (D): C 178.042 178.042 177.989 0.053 RESID 428 (D): CA 56.438 56.438 57.163 -0.725 RESID 428 (D): CB 40.012 40.012 39.682 0.330 RESID 428 (D): H 8.659 8.659 8.775 -0.116 RESID 429 (R): N 120.083 120.083 119.675 0.408 RESID 429 (R): HA 4.190 4.190 4.194 -0.004 RESID 429 (R): C 178.236 178.236 178.612 -0.376 RESID 429 (R): CA 58.307 58.307 58.645 -0.339 RESID 429 (R): CB 30.073 30.073 30.147 -0.074 RESID 429 (R): H 8.011 8.011 7.845 0.166 RESID 430 (L): N 119.784 119.784 121.065 -1.281 RESID 430 (L): HA 4.048 4.048 4.060 -0.012 RESID 430 (L): C 178.209 178.209 178.601 -0.392 RESID 430 (L): CA 57.535 57.535 58.103 -0.568 RESID 430 (L): CB 42.218 42.218 41.931 0.287 RESID 430 (L): H 7.667 7.667 7.576 0.091 RESID 431 (E): N 119.434 119.434 118.313 1.121 RESID 431 (E): HA 3.962 3.962 3.961 0.001 RESID 431 (E): C 178.773 178.773 179.205 -0.432 RESID 431 (E): CA 59.470 59.470 59.840 -0.369 RESID 431 (E): CB 29.667 29.667 29.541 0.126 RESID 431 (E): H 8.339 8.339 8.859 -0.520 RESID 432 (H): N 118.026 118.026 118.562 -0.536 RESID 432 (H): HA 4.463 4.463 4.436 0.027 RESID 432 (H): C 177.322 177.322 177.661 -0.339 RESID 432 (H): CA 58.432 58.432 59.086 -0.654 RESID 432 (H): CB 29.237 29.237 30.213 -0.976 RESID 432 (H): H 7.995 7.995 7.854 0.141 RESID 433 (L): N 120.785 120.785 120.516 0.269 RESID 433 (L): HA 3.971 3.971 4.123 -0.152 RESID 433 (L): C 179.014 179.014 178.404 0.610 RESID 433 (L): CA 57.570 57.570 57.351 0.219 RESID 433 (L): CB 41.606 41.606 41.446 0.161 RESID 433 (L): H 8.077 8.077 7.866 0.211 RESID 434 (E): N 119.107 119.107 118.872 0.235 RESID 434 (E): HA 4.025 4.025 4.026 -0.001 RESID 434 (E): C 178.187 178.187 179.223 -1.036 RESID 434 (E): CA 60.221 60.221 59.700 0.521 RESID 434 (E): CB 30.104 30.104 29.430 0.674 RESID 434 (E): H 8.443 8.443 9.028 -0.585 RESID 435 (S): N 114.129 114.129 114.564 -0.435 RESID 435 (S): HA 4.204 4.204 4.233 -0.029 RESID 435 (S): C 175.924 175.924 175.506 0.418 RESID 435 (S): CA 61.303 61.303 61.184 0.119 RESID 435 (S): CB 63.070 63.070 63.212 -0.141 RESID 435 (S): H 8.041 8.041 7.819 0.222 RESID 436 (Q): N 120.201 120.201 118.880 1.321 RESID 436 (Q): HA 4.124 4.124 4.205 -0.081 RESID 436 (Q): C 178.242 178.242 178.281 -0.039 RESID 436 (Q): CA 58.242 58.242 57.787 0.455 RESID 436 (Q): CB 29.001 29.001 29.326 -0.326 RESID 436 (Q): H 7.823 7.823 7.632 0.191 RESID 437 (V): N 117.503 117.503 120.168 -2.665 RESID 437 (V): HA 3.955 3.955 4.090 -0.135 RESID 437 (V): C 177.462 177.462 176.756 0.706 RESID 437 (V): CA 64.414 64.414 65.246 -0.832 RESID 437 (V): CB 32.192 32.192 32.031 0.161 RESID 437 (V): H 7.711 7.711 8.582 -0.872 RESID 438 (L): HA 4.072 4.072 4.210 -0.138 RESID 438 (L): C 177.614 177.614 177.240 0.374 RESID 438 (L): CA 56.521 56.521 55.864 0.657 RESID 438 (L): CB 42.149 42.149 41.328 0.821 RESID 439 (D): N 118.500 118.500 117.959 0.541 RESID 439 (D): HA 4.685 4.685 4.673 0.012 RESID 439 (D): C 176.372 176.372 177.309 -0.937 RESID 439 (D): CA 54.653 54.653 54.576 0.077 RESID 439 (D): CB 41.425 41.425 42.072 -0.647 RESID 439 (D): H 7.872 7.872 7.879 -0.007 RESID 440 (E): N 120.701 120.701 118.901 1.800 RESID 440 (E): HA 4.188 4.188 4.057 0.131 RESID 440 (E): C 176.739 176.739 177.112 -0.373 RESID 440 (E): CA 57.310 57.310 58.620 -1.310 RESID 440 (E): CB 30.091 30.091 30.039 0.052 RESID 440 (E): H 7.929 7.929 8.206 -0.277 RESID 441 (Q): N 120.829 120.829 118.488 2.341 RESID 441 (Q): HA 4.341 4.341 4.390 -0.049 RESID 441 (Q): C 176.214 176.214 175.588 0.626 RESID 441 (Q): CA 56.103 56.103 54.694 1.409 RESID 441 (Q): CB 29.607 29.607 29.440 0.167 RESID 441 (Q): H 8.434 8.434 8.185 0.249 RESID 442 (T): N 114.861 114.861 115.008 -0.147 RESID 442 (T): HA 4.258 4.258 4.106 0.152 RESID 442 (T): C 174.095 174.095 176.222 -2.127 RESID 442 (T): CA 62.140 62.140 62.590 -0.450 RESID 442 (T): CB 69.870 69.870 69.133 0.737 RESID 442 (T): H 8.038 8.038 8.158 -0.120 RESID 443 (Y): N 122.709 122.709 120.096 2.613 RESID 443 (Y): HA 4.552 4.552 4.351 0.201 RESID 443 (Y): C 175.303 175.303 174.916 0.387 RESID 443 (Y): CA 57.921 57.921 57.172 0.749 RESID 443 (Y): CB 38.982 38.982 36.667 2.315 RESID 443 (Y): H 8.171 8.171 8.420 -0.249 RESID 444 (Q): N 122.768 122.768 117.952 4.816 RESID 444 (Q): HA 4.284 4.284 3.928 0.356 RESID 444 (Q): C 175.372 175.372 174.964 0.408 RESID 444 (Q): CA 55.543 55.543 55.925 -0.382 RESID 444 (Q): CB 29.894 29.894 28.109 1.785 RESID 444 (Q): H 8.202 8.202 7.804 0.398 RESID 445 (E): N 122.370 122.370 121.776 0.594 RESID 445 (E): HA 4.225 4.225 3.851 0.374 RESID 445 (E): C 176.058 176.058 175.715 0.343 RESID 445 (E): CA 56.612 56.612 56.165 0.447 RESID 445 (E): CB 30.517 30.517 29.065 1.452 RESID 445 (E): H 8.371 8.371 8.511 -0.140 RESID 446 (D): N 121.090 121.090 124.850 -3.760 RESID 446 (D): HA 4.595 4.595 4.603 -0.008 RESID 446 (D): C 175.872 175.872 176.709 -0.837 RESID 446 (D): CA 54.382 54.382 55.497 -1.115 RESID 446 (D): CB 41.402 41.402 41.925 -0.523 RESID 446 (D): H 8.336 8.336 8.280 0.056 RESID 447 (E): N 121.977 121.977 120.371 1.606 RESID 447 (E): HA 4.575 4.575 4.467 0.108 RESID 447 (E): CA 54.442 54.442 54.559 -0.117 RESID 447 (E): CB 30.254 30.254 28.968 1.286 RESID 447 (E): H 8.194 8.194 8.516 -0.322 RESID 448 (P): HA 4.461 4.461 4.389 0.072 RESID 448 (P): C 177.160 177.160 176.985 0.175 RESID 448 (P): CA 63.371 63.371 63.300 0.070 RESID 448 (P): CB 32.302 32.302 31.901 0.401 RESID 449 (T): N 114.788 114.788 115.847 -1.059 RESID 449 (T): HA 4.292 4.292 4.317 -0.025 RESID 449 (T): C 174.664 174.664 175.782 -1.118 RESID 449 (T): CA 62.117 62.117 62.516 -0.399 RESID 449 (T): CB 69.861 69.861 69.654 0.207 RESID 449 (T): H 8.235 8.235 8.218 0.017 RESID 450 (I): N 123.074 123.074 126.295 -3.221 RESID 450 (I): HA 4.169 4.169 3.586 0.583 RESID 450 (I): C 175.683 175.683 177.094 -1.411 RESID 450 (I): CA 60.987 60.987 63.545 -2.558 RESID 450 (I): CB 38.983 38.983 36.957 2.026 RESID 450 (I): H 8.043 8.043 9.289 -1.246 RESID 451 (A): N 128.011 128.011 120.950 7.061 RESID 451 (A): HA 4.332 4.332 3.846 0.486 RESID 451 (A): C 177.333 177.333 177.302 0.031 RESID 451 (A): CA 52.364 52.364 53.851 -1.487 RESID 451 (A): CB 19.534 19.534 16.847 2.687 RESID 451 (A): H 8.277 8.277 7.726 0.551 RESID 452 (S): N 116.575 116.575 118.839 -2.264 RESID 452 (S): HA 4.672 4.672 4.664 0.008 RESID 452 (S): CA 56.230 56.230 56.271 -0.041 RESID 452 (S): CB 63.460 63.460 63.120 0.341 RESID 452 (S): H 8.161 8.161 7.992 0.169 RESID 453 (P): HA 4.395 4.395 3.912 0.483 RESID 453 (P): C 176.993 176.993 175.781 1.212 RESID 453 (P): CA 63.303 63.303 63.315 -0.012 RESID 453 (P): CB 32.149 32.149 31.800 0.349 RESID 454 (V): N 119.733 119.733 124.441 -4.708 RESID 454 (V): HA 4.010 4.010 4.066 -0.056 RESID 454 (V): CA 62.674 62.674 63.019 -0.345 RESID 454 (V): CB 32.669 32.669 32.760 -0.091 RESID 454 (V): H 8.058 8.058 8.133 -0.075 RESID 455 (G): N 111.901 111.901 109.849 2.052 RESID 455 (G): CA 45.152 45.152 46.137 -0.985 RESID 455 (G): H 8.255 8.255 8.401 -0.146 RESID 456 (W): N 122.405 122.405 121.131 1.274 RESID 456 (W): HA 4.929 4.929 5.215 -0.286 RESID 456 (W): CA 55.029 55.029 52.882 2.147 RESID 456 (W): CB 29.383 29.383 29.172 0.211 RESID 456 (W): H 7.906 7.906 7.791 0.115 RESID 457 (P): HA 4.429 4.429 4.648 -0.219 RESID 457 (P): C 175.951 175.951 177.004 -1.053 RESID 457 (P): CA 63.558 63.558 61.952 1.606 RESID 457 (P): CB 31.932 31.932 33.059 -1.127 N HA C CA CB H RESID 336 (L): 2.301 ----- ----- ----- -1.504 0.448 RESID 337 (L): ----- -0.850 ----- 1.072 -2.248 ----- RESID 338 (W): -4.905 -0.865 ----- 0.179 0.246 0.087 RESID 339 (D): ----- -0.915 0.069 0.243 1.838 ----- RESID 340 (Y): -1.172 -0.287 -0.364 0.734 0.543 0.579 RESID 341 (V): -4.700 -0.555 -0.280 1.232 -0.654 -0.129 RESID 342 (Y): -0.645 -0.253 1.748 1.106 -0.026 -0.290 RESID 343 (Q): 1.706 -0.212 2.571 1.262 -0.420 0.634 RESID 344 (L): 1.851 -0.152 0.508 0.996 -0.024 0.408 RESID 345 (L): 0.282 -0.394 0.779 -0.241 0.120 0.049 RESID 346 (S): 3.490 -0.032 -1.527 1.181 0.289 -0.021 RESID 347 (D): 0.705 0.050 -0.916 -0.071 -0.185 -0.300 RESID 348 (S): -0.480 0.041 0.055 1.078 -0.112 -0.164 RESID 349 (R): -0.209 0.212 0.325 -0.351 0.024 0.655 RESID 350 (Y): -0.808 0.082 0.896 2.347 1.484 0.854 RESID 351 (E): -0.146 0.322 -0.869 0.042 0.994 -0.301 RESID 352 (N): -0.637 -0.105 -0.996 0.557 -2.128 0.621 RESID 353 (F): -0.894 0.131 1.334 ----- -0.455 0.602 RESID 354 (I): 2.712 0.037 6.127 -0.621 -1.251 -0.352 RESID 355 (R): -1.807 0.047 0.808 0.108 0.227 -0.246 RESID 356 (W): -1.570 0.162 -0.270 -0.003 1.283 0.178 RESID 357 (E): -0.031 0.307 0.449 -1.214 0.795 0.926 RESID 358 (D): -2.593 -0.105 0.721 -0.087 -0.146 -0.437 RESID 359 (K): 2.038 -0.194 0.946 1.195 0.597 0.692 RESID 360 (E): 1.227 -0.084 0.009 0.712 -0.275 -0.011 RESID 361 (S): -0.606 0.173 -1.433 -1.796 0.323 -0.856 RESID 362 (K): 1.449 -0.308 0.081 0.485 -0.188 0.467 RESID 363 (I): -2.546 0.452 1.341 -0.101 2.243 0.157 RESID 364 (F): 1.762 0.279 6.576 -0.215 1.421 0.764 RESID 365 (R): -2.480 0.918 1.957 -0.029 2.766 0.402 RESID 366 (I): -2.269 0.238 -0.852 0.500 0.628 0.714 RESID 367 (V): 1.908 -0.263 -0.298 -0.006 0.156 -0.643 RESID 368 (D): -4.249 0.218 ----- -0.392 -0.031 -0.712 RESID 369 (P): ----- -0.585 -0.182 0.032 -0.895 ----- RESID 370 (N): -0.527 -0.072 0.733 -0.005 -0.288 -0.417 RESID 371 (G): 2.277 ----- -0.684 0.764 ----- -0.418 RESID 372 (L): -0.713 -0.288 -1.109 0.020 0.804 0.172 RESID 373 (A): -1.558 0.252 -0.947 0.326 -0.243 -0.404 RESID 374 (R): -0.904 -0.045 0.377 0.847 0.396 -0.373 RESID 375 (L): 1.178 -0.087 0.642 0.235 -0.085 -0.580 RESID 376 (W): 0.010 0.270 -0.563 -0.976 -0.203 -0.323 RESID 377 (G): -0.607 ----- 0.431 1.271 ----- 0.113 RESID 378 (N): -1.032 0.045 0.918 0.403 -0.288 -0.171 RESID 379 (H): 2.292 -0.138 -0.413 1.048 -0.183 0.499 RESID 380 (K): -1.980 -0.224 0.085 -1.312 -0.202 0.096 RESID 381 (N): 3.200 0.130 -0.394 0.089 0.334 0.157 RESID 382 (R): -0.887 0.115 -0.086 -0.928 1.067 0.322 RESID 383 (T): 0.673 -0.153 -0.353 -1.289 0.155 -0.106 RESID 384 (N): -1.395 -0.247 1.003 1.420 0.810 0.185 RESID 385 (M): -0.741 -0.206 0.225 0.237 -4.719 0.625 RESID 386 (T): -4.591 0.123 1.165 -2.229 0.723 -1.000 RESID 387 (Y): -1.581 -0.028 0.115 -0.766 -1.425 0.597 RESID 388 (E): 3.714 -0.259 0.962 1.229 -0.263 -0.231 RESID 389 (K): 2.006 -0.219 0.469 1.731 0.442 -0.290 RESID 390 (M): 0.655 -0.467 0.696 1.599 0.525 0.065 RESID 391 (S): -0.900 -0.087 0.358 0.480 -0.554 0.206 RESID 392 (R): 0.875 -0.091 0.586 0.806 0.794 -0.131 RESID 393 (A): -0.195 -0.015 0.259 0.262 -0.120 -0.040 RESID 394 (L): -1.193 0.833 -0.112 1.240 -0.102 0.862 RESID 395 (R): -2.072 -0.623 0.898 0.524 0.525 -0.563 RESID 396 (H): 1.149 -0.091 0.107 -0.424 -0.117 -0.448 RESID 397 (Y): -3.252 -0.082 1.193 2.513 0.962 -0.255 RESID 398 (Y): 3.612 0.796 -5.794 -2.701 -0.534 0.609 RESID 399 (K): 2.423 -0.039 0.073 0.377 0.246 0.124 RESID 400 (L): -0.446 0.048 -0.855 -0.274 0.987 -0.272 RESID 401 (N): 1.175 -0.027 -1.610 0.366 -0.411 0.434 RESID 402 (I): -3.097 0.271 0.899 -0.524 1.528 0.167 RESID 403 (I): 0.471 -0.193 0.140 -0.024 1.465 -0.224 RESID 404 (R): -0.263 -0.199 0.621 0.056 1.099 0.392 RESID 405 (K): 3.056 -0.502 0.007 0.072 -0.392 -0.249 RESID 406 (E): 3.426 -0.062 ----- -0.649 0.260 -0.775 RESID 407 (P): ----- 0.040 0.118 -0.929 0.883 ----- RESID 408 (G): -2.174 ----- 0.409 0.592 ----- -0.160 RESID 409 (Q): -2.482 -0.141 -0.673 0.304 0.098 -0.196 RESID 410 (R): -4.660 0.228 -0.363 -1.750 2.253 -0.616 RESID 411 (L): -0.469 -0.455 -1.732 1.675 -1.268 0.394 RESID 412 (L): -2.788 0.722 -0.471 -1.212 4.359 -0.747 RESID 413 (F): -2.632 -0.505 -1.917 1.544 2.044 -0.258 RESID 414 (R): -0.194 0.349 2.823 -1.491 2.226 0.494 RESID 415 (F): -3.396 -0.083 0.386 0.399 2.183 -0.655 RESID 416 (M): -1.213 0.203 -0.076 -1.627 -0.984 0.269 RESID 417 (K): 1.613 0.151 0.584 -0.250 2.130 0.181 RESID 418 (T): 0.319 -0.095 ----- 1.090 -0.185 -0.451 RESID 419 (P): ----- 0.623 -1.005 -0.645 0.187 ----- RESID 420 (D): -0.067 -0.003 1.077 0.156 0.090 -0.443 RESID 421 (E): 1.816 -0.038 0.166 0.004 0.869 0.107 RESID 422 (I): -0.476 0.097 1.088 -1.097 0.583 0.156 RESID 423 (M): 1.844 0.063 -0.578 -0.851 0.613 -0.146 RESID 424 (S): -0.225 0.116 0.078 -0.044 -0.167 0.275 RESID 425 (G): 1.989 ----- -0.365 -0.166 ----- 0.324 RESID 426 (R): 1.968 -0.204 0.934 0.381 -1.066 -0.097 RESID 427 (T): 1.863 0.041 -0.169 -2.740 0.846 0.635 RESID 428 (D): 0.101 0.076 0.053 -0.725 0.330 -0.116 RESID 429 (R): 0.408 -0.004 -0.376 -0.339 -0.074 0.166 RESID 430 (L): -1.281 -0.012 -0.392 -0.568 0.287 0.091 RESID 431 (E): 1.121 0.001 -0.432 -0.369 0.126 -0.520 RESID 432 (H): -0.536 0.027 -0.339 -0.654 -0.976 0.141 RESID 433 (L): 0.269 -0.152 0.610 0.219 0.161 0.211 RESID 434 (E): 0.235 -0.001 -1.036 0.521 0.674 -0.585 RESID 435 (S): -0.435 -0.029 0.418 0.119 -0.141 0.222 RESID 436 (Q): 1.321 -0.081 -0.039 0.455 -0.326 0.191 RESID 437 (V): -2.665 -0.135 0.706 -0.832 0.161 -0.872 RESID 438 (L): ----- -0.138 0.374 0.657 0.821 ----- RESID 439 (D): 0.541 0.012 -0.937 0.077 -0.647 -0.007 RESID 440 (E): 1.800 0.131 -0.373 -1.310 0.052 -0.277 RESID 441 (Q): 2.341 -0.049 0.626 1.409 0.167 0.249 RESID 442 (T): -0.147 0.152 -2.127 -0.450 0.737 -0.120 RESID 443 (Y): 2.613 0.201 0.387 0.749 2.315 -0.249 RESID 444 (Q): 4.816 0.356 0.408 -0.382 1.785 0.398 RESID 445 (E): 0.594 0.374 0.343 0.447 1.452 -0.140 RESID 446 (D): -3.760 -0.008 -0.837 -1.115 -0.523 0.056 RESID 447 (E): 1.606 0.108 ----- -0.117 1.286 -0.322 RESID 448 (P): ----- 0.072 0.175 0.070 0.401 ----- RESID 449 (T): -1.059 -0.025 -1.118 -0.399 0.207 0.017 RESID 450 (I): -3.221 0.583 -1.411 -2.558 2.026 -1.246 RESID 451 (A): 7.061 0.486 0.031 -1.487 2.687 0.551 RESID 452 (S): -2.264 0.008 ----- -0.041 0.341 0.169 RESID 453 (P): ----- 0.483 1.212 -0.012 0.349 ----- RESID 454 (V): -4.708 -0.056 ----- -0.345 -0.091 -0.075 RESID 455 (G): 2.052 ----- ----- -0.985 ----- -0.146 RESID 456 (W): 1.274 -0.286 ----- 2.147 0.211 0.115 RESID 457 (P): ----- -0.219 -1.053 1.606 -1.127 ----- DATA CS_STAT_INFO N RMS: 2.273 ppm Count: 114 Average Difference: 0.010 +/- 2.283 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 127 Average Difference: 0.002 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.333 ppm Count: 111 Average Difference: -0.131 +/- 1.332 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 121 Average Difference: -0.051 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 117 Average Difference: -0.315 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 114 Average Difference: -0.007 +/- 0.443 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 119.614 3.993 RESID 335 (R): HA 4.382 4.382 4.897 -0.515 RESID 335 (R): CA 56.926 56.926 53.942 2.984 RESID 335 (R): H 9.161 9.161 8.229 0.932 RESID 336 (L): N 122.412 122.412 113.936 8.476 RESID 336 (L): CB 42.172 42.172 40.922 1.250 RESID 336 (L): H 8.775 8.775 8.425 0.350 RESID 337 (L): HA 3.669 3.669 4.307 -0.638 RESID 337 (L): CA 59.053 59.053 58.743 0.310 RESID 337 (L): CB 40.447 40.447 42.121 -1.674 RESID 338 (W): N 114.197 114.197 117.243 -3.046 RESID 338 (W): HA 3.747 3.747 4.575 -0.828 RESID 338 (W): CA 60.071 60.071 59.400 0.671 RESID 338 (W): CB 28.481 28.481 28.348 0.133 RESID 338 (W): H 7.595 7.595 7.567 0.028 RESID 339 (D): HA 3.648 3.648 4.530 -0.882 RESID 339 (D): C 177.491 177.491 177.470 0.021 RESID 339 (D): CA 56.197 56.197 56.998 -0.801 RESID 339 (D): CB 41.702 41.702 40.242 1.460 RESID 340 (Y): N 120.786 120.786 120.572 0.214 RESID 340 (Y): HA 3.851 3.851 4.013 -0.163 RESID 340 (Y): C 177.016 177.016 177.337 -0.321 RESID 340 (Y): CA 61.921 61.921 60.881 1.040 RESID 340 (Y): CB 39.202 39.202 38.291 0.911 RESID 340 (Y): H 7.929 7.929 7.885 0.044 RESID 341 (V): N 114.828 114.828 119.107 -4.279 RESID 341 (V): HA 2.982 2.982 3.586 -0.604 RESID 341 (V): C 176.795 176.795 177.264 -0.469 RESID 341 (V): CA 66.855 66.855 65.989 0.866 RESID 341 (V): CB 31.152 31.152 31.452 -0.300 RESID 341 (V): H 8.291 8.291 8.603 -0.312 RESID 342 (Y): N 119.177 119.177 120.407 -1.230 RESID 342 (Y): HA 3.617 3.617 3.810 -0.193 RESID 342 (Y): C 178.765 178.765 177.686 1.079 RESID 342 (Y): CA 62.960 62.960 61.450 1.510 RESID 342 (Y): CB 38.232 38.232 38.297 -0.065 RESID 342 (Y): H 7.712 7.712 7.823 -0.111 RESID 343 (Q): N 118.873 118.873 119.441 -0.568 RESID 343 (Q): HA 3.833 3.833 4.010 -0.177 RESID 343 (Q): C 179.917 179.917 178.366 1.551 RESID 343 (Q): CA 58.821 58.821 58.316 0.505 RESID 343 (Q): CB 27.649 27.649 28.602 -0.953 RESID 343 (Q): H 8.076 8.076 8.070 0.006 RESID 344 (L): N 121.381 121.381 120.313 1.068 RESID 344 (L): HA 3.611 3.611 3.753 -0.142 RESID 344 (L): C 179.861 179.861 179.304 0.557 RESID 344 (L): CA 58.121 58.121 57.332 0.789 RESID 344 (L): CB 41.382 41.382 41.422 -0.040 RESID 344 (L): H 7.772 7.772 7.816 -0.044 RESID 345 (L): N 116.801 116.801 116.785 0.016 RESID 345 (L): HA 3.513 3.513 3.930 -0.417 RESID 345 (L): C 178.221 178.221 177.354 0.867 RESID 345 (L): CA 56.568 56.568 56.914 -0.346 RESID 345 (L): CB 41.431 41.431 41.176 0.255 RESID 345 (L): H 7.546 7.546 7.448 0.098 RESID 346 (S): N 112.511 112.511 109.094 3.417 RESID 346 (S): HA 4.542 4.542 4.554 -0.012 RESID 346 (S): C 172.510 172.510 174.123 -1.613 RESID 346 (S): CA 58.891 58.891 57.723 1.168 RESID 346 (S): CB 63.993 63.993 63.365 0.628 RESID 346 (S): H 7.277 7.277 7.291 -0.014 RESID 347 (D): N 122.234 122.234 121.970 0.264 RESID 347 (D): HA 4.969 4.969 4.928 0.041 RESID 347 (D): C 175.703 175.703 176.096 -0.393 RESID 347 (D): CA 52.761 52.761 53.593 -0.832 RESID 347 (D): CB 43.427 43.427 44.239 -0.812 RESID 347 (D): H 7.353 7.353 7.703 -0.350 RESID 348 (S): N 120.139 120.139 120.715 -0.576 RESID 348 (S): HA 4.371 4.371 4.348 0.023 RESID 348 (S): C 176.259 176.259 175.926 0.333 RESID 348 (S): CA 61.131 61.131 59.863 1.268 RESID 348 (S): CB 63.177 63.177 62.913 0.265 RESID 348 (S): H 8.691 8.691 8.874 -0.183 RESID 349 (R): N 122.716 122.716 122.574 0.142 RESID 349 (R): HA 4.114 4.114 3.908 0.206 RESID 349 (R): C 178.154 178.154 177.310 0.844 RESID 349 (R): CA 58.531 58.531 58.452 0.079 RESID 349 (R): CB 29.794 29.794 29.713 0.081 RESID 349 (R): H 8.586 8.586 7.311 1.275 RESID 350 (Y): N 116.201 116.201 115.976 0.225 RESID 350 (Y): HA 4.883 4.883 4.781 0.102 RESID 350 (Y): C 177.029 177.029 175.841 1.188 RESID 350 (Y): CA 58.741 58.741 55.702 3.039 RESID 350 (Y): CB 37.642 37.642 36.770 0.872 RESID 350 (Y): H 8.291 8.291 7.251 1.040 RESID 351 (E): N 120.803 120.803 122.188 -1.385 RESID 351 (E): HA 4.466 4.466 4.287 0.179 RESID 351 (E): C 176.324 176.324 177.960 -1.636 RESID 351 (E): CA 59.132 59.132 58.915 0.217 RESID 351 (E): CB 29.864 29.864 28.835 1.029 RESID 351 (E): H 7.513 7.513 7.911 -0.398 RESID 352 (N): N 114.531 114.531 116.531 -2.000 RESID 352 (N): HA 4.492 4.492 4.615 -0.123 RESID 352 (N): C 174.497 174.497 175.606 -1.109 RESID 352 (N): CA 54.122 54.122 54.496 -0.374 RESID 352 (N): CB 36.935 36.935 38.779 -1.844 RESID 352 (N): H 8.649 8.649 8.621 0.028 RESID 353 (F): N 115.501 115.501 116.145 -0.644 RESID 353 (F): HA 4.751 4.751 4.551 0.200 RESID 353 (F): C 176.442 176.442 175.408 1.034 RESID 353 (F): CB 41.502 41.502 41.328 0.174 RESID 353 (F): H 8.555 8.555 7.962 0.593 RESID 354 (I): N 120.734 120.734 117.534 3.200 RESID 354 (I): HA 5.059 5.059 4.986 0.073 RESID 354 (I): C 179.332 179.332 173.090 6.242 RESID 354 (I): CA 59.831 59.831 60.268 -0.437 RESID 354 (I): CB 40.623 40.623 42.120 -1.497 RESID 354 (I): H 8.428 8.428 8.765 -0.337 RESID 355 (R): N 121.187 121.187 121.736 -0.549 RESID 355 (R): HA 4.904 4.904 4.877 0.027 RESID 355 (R): C 175.152 175.152 174.037 1.115 RESID 355 (R): CA 54.529 54.529 54.519 0.010 RESID 355 (R): CB 33.599 33.599 33.565 0.034 RESID 355 (R): H 8.671 8.671 8.958 -0.287 RESID 356 (W): N 122.024 122.024 123.222 -1.198 RESID 356 (W): HA 4.884 4.884 4.718 0.166 RESID 356 (W): C 176.642 176.642 176.605 0.037 RESID 356 (W): CA 57.960 57.960 57.885 0.075 RESID 356 (W): CB 30.634 30.634 29.670 0.964 RESID 356 (W): H 9.159 9.159 8.961 0.198 RESID 357 (E): N 125.331 125.331 124.298 1.033 RESID 357 (E): HA 4.681 4.681 4.440 0.241 RESID 357 (E): C 176.775 176.775 176.735 0.040 RESID 357 (E): CA 56.990 56.990 57.892 -0.901 RESID 357 (E): CB 31.579 31.579 30.717 0.862 RESID 357 (E): H 9.504 9.504 8.751 0.753 RESID 358 (D): N 116.213 116.213 121.009 -4.796 RESID 358 (D): HA 4.771 4.771 5.004 -0.233 RESID 358 (D): C 176.167 176.167 175.341 0.826 RESID 358 (D): CA 53.541 53.541 53.911 -0.370 RESID 358 (D): CB 41.932 41.932 41.663 0.269 RESID 358 (D): H 7.846 7.846 8.767 -0.921 RESID 359 (K): N 127.762 127.762 124.355 3.407 RESID 359 (K): HA 3.157 3.157 3.010 0.147 RESID 359 (K): C 178.776 178.776 177.804 0.972 RESID 359 (K): CA 60.229 60.229 59.421 0.808 RESID 359 (K): CB 32.734 32.734 32.106 0.628 RESID 359 (K): H 9.216 9.216 8.642 0.574 RESID 360 (E): N 119.601 119.601 117.717 1.884 RESID 360 (E): HA 3.925 3.925 3.942 -0.017 RESID 360 (E): C 178.684 178.684 177.443 1.241 RESID 360 (E): CA 59.570 59.570 59.017 0.553 RESID 360 (E): CB 29.177 29.177 29.465 -0.288 RESID 360 (E): H 8.340 8.340 8.332 0.008 RESID 361 (S): N 113.301 113.301 113.612 -0.311 RESID 361 (S): HA 4.494 4.494 4.387 0.107 RESID 361 (S): C 172.357 172.357 174.614 -2.257 RESID 361 (S): CA 58.807 58.807 59.568 -0.761 RESID 361 (S): CB 63.768 63.768 63.142 0.626 RESID 361 (S): H 7.463 7.463 8.204 -0.741 RESID 362 (K): N 115.170 115.170 113.533 1.637 RESID 362 (K): HA 3.910 3.910 4.285 -0.374 RESID 362 (K): C 175.500 175.500 175.411 0.089 RESID 362 (K): CA 57.630 57.630 56.948 0.682 RESID 362 (K): CB 29.801 29.801 29.953 -0.152 RESID 362 (K): H 7.752 7.752 7.928 -0.176 RESID 363 (I): N 118.274 118.274 121.217 -2.943 RESID 363 (I): HA 5.375 5.375 5.112 0.263 RESID 363 (I): C 177.068 177.068 175.782 1.286 RESID 363 (I): CA 60.428 60.428 60.432 -0.004 RESID 363 (I): CB 40.206 40.206 37.862 2.344 RESID 363 (I): H 8.262 8.262 8.221 0.041 RESID 364 (F): N 128.285 128.285 126.485 1.800 RESID 364 (F): HA 5.566 5.566 5.343 0.223 RESID 364 (F): C 179.560 179.560 173.029 6.531 RESID 364 (F): CA 55.080 55.080 55.225 -0.145 RESID 364 (F): CB 44.097 44.097 42.688 1.409 RESID 364 (F): H 9.936 9.936 9.317 0.619 RESID 365 (R): N 120.953 120.953 123.421 -2.468 RESID 365 (R): HA 5.484 5.484 4.604 0.880 RESID 365 (R): C 176.522 176.522 174.553 1.969 RESID 365 (R): CA 53.584 53.584 53.556 0.028 RESID 365 (R): CB 36.439 36.439 33.726 2.713 RESID 365 (R): H 9.430 9.430 9.129 0.301 RESID 366 (I): N 125.455 125.455 127.446 -1.991 RESID 366 (I): HA 4.201 4.201 4.085 0.116 RESID 366 (I): C 173.923 173.923 175.274 -1.351 RESID 366 (I): CA 63.110 63.110 62.098 1.012 RESID 366 (I): CB 37.964 37.964 37.576 0.388 RESID 366 (I): H 8.639 8.639 8.170 0.469 RESID 367 (V): N 129.251 129.251 128.619 0.632 RESID 367 (V): HA 3.674 3.674 3.839 -0.165 RESID 367 (V): C 175.948 175.948 175.908 0.040 RESID 367 (V): CA 64.171 64.171 65.021 -0.850 RESID 367 (V): CB 32.870 32.870 32.562 0.308 RESID 367 (V): H 7.839 7.839 8.639 -0.800 RESID 368 (D): N 114.991 114.991 119.153 -4.162 RESID 368 (D): HA 5.213 5.213 5.034 0.179 RESID 368 (D): CA 50.242 50.242 50.525 -0.283 RESID 368 (D): CB 42.169 42.169 41.712 0.457 RESID 368 (D): H 7.279 7.279 7.920 -0.641 RESID 369 (P): HA 3.794 3.794 4.395 -0.601 RESID 369 (P): C 178.037 178.037 178.116 -0.079 RESID 369 (P): CA 65.619 65.619 65.745 -0.126 RESID 369 (P): CB 31.057 31.057 31.865 -0.808 RESID 370 (N): N 115.439 115.439 116.734 -1.295 RESID 370 (N): HA 4.596 4.596 4.705 -0.109 RESID 370 (N): C 178.570 178.570 177.836 0.734 RESID 370 (N): CA 56.501 56.501 55.816 0.686 RESID 370 (N): CB 38.012 38.012 37.840 0.173 RESID 370 (N): H 8.121 8.121 8.504 -0.383 RESID 371 (G): N 111.317 111.317 108.854 2.463 RESID 371 (G): C 176.090 176.090 176.677 -0.587 RESID 371 (G): CA 47.932 47.932 46.967 0.965 RESID 371 (G): H 8.622 8.622 8.662 -0.040 RESID 372 (L): N 122.892 122.892 123.841 -0.949 RESID 372 (L): HA 4.031 4.031 4.338 -0.307 RESID 372 (L): C 177.766 177.766 178.837 -1.071 RESID 372 (L): CA 57.830 57.830 57.862 -0.032 RESID 372 (L): CB 42.132 42.132 41.355 0.777 RESID 372 (L): H 8.881 8.881 8.647 0.234 RESID 373 (A): N 120.112 120.112 121.403 -1.291 RESID 373 (A): HA 4.458 4.458 4.194 0.264 RESID 373 (A): C 179.093 179.093 180.012 -0.919 RESID 373 (A): CA 55.451 55.451 55.277 0.174 RESID 373 (A): CB 18.324 18.324 18.518 -0.194 RESID 373 (A): H 8.072 8.072 8.581 -0.509 RESID 374 (R): N 117.916 117.916 119.022 -1.106 RESID 374 (R): HA 4.093 4.093 4.117 -0.024 RESID 374 (R): C 179.473 179.473 179.130 0.343 RESID 374 (R): CA 59.372 59.372 58.754 0.618 RESID 374 (R): CB 30.114 30.114 29.879 0.235 RESID 374 (R): H 7.769 7.769 8.087 -0.318 RESID 375 (L): N 121.489 121.489 119.545 1.944 RESID 375 (L): HA 4.007 4.007 4.073 -0.066 RESID 375 (L): C 180.049 180.049 179.337 0.712 RESID 375 (L): CA 58.390 58.390 57.892 0.498 RESID 375 (L): CB 41.552 41.552 41.773 -0.221 RESID 375 (L): H 7.903 7.903 8.507 -0.604 RESID 376 (W): N 121.466 121.466 120.918 0.548 RESID 376 (W): HA 4.089 4.089 3.543 0.546 RESID 376 (W): C 177.939 177.939 178.245 -0.306 RESID 376 (W): CA 60.022 60.022 60.368 -0.346 RESID 376 (W): CB 28.817 28.817 28.959 -0.142 RESID 376 (W): H 8.633 8.633 8.801 -0.168 RESID 377 (G): N 105.142 105.142 104.838 0.304 RESID 377 (G): C 176.128 176.128 175.540 0.588 RESID 377 (G): CA 48.035 48.035 46.740 1.294 RESID 377 (G): H 8.828 8.828 8.420 0.408 RESID 378 (N): N 120.327 120.327 118.798 1.529 RESID 378 (N): HA 4.402 4.402 4.421 -0.019 RESID 378 (N): C 178.625 178.625 176.241 2.384 RESID 378 (N): CA 56.231 56.231 55.128 1.103 RESID 378 (N): CB 38.132 38.132 38.313 -0.181 RESID 378 (N): H 8.212 8.212 7.707 0.505 RESID 379 (H): N 121.871 121.871 117.717 4.154 RESID 379 (H): HA 4.205 4.205 4.323 -0.118 RESID 379 (H): C 176.086 176.086 176.098 -0.012 RESID 379 (H): CA 59.390 59.390 58.053 1.337 RESID 379 (H): CB 29.564 29.564 29.653 -0.089 RESID 379 (H): H 8.094 8.094 7.104 0.990 RESID 380 (K): N 115.181 115.181 116.041 -0.860 RESID 380 (K): HA 3.911 3.911 4.167 -0.256 RESID 380 (K): C 175.348 175.348 175.496 -0.148 RESID 380 (K): CA 53.632 53.632 54.386 -0.754 RESID 380 (K): CB 30.742 30.742 32.692 -1.950 RESID 380 (K): H 7.482 7.482 7.173 0.309 RESID 381 (N): N 116.362 116.362 117.292 -0.930 RESID 381 (N): HA 4.259 4.259 4.191 0.068 RESID 381 (N): C 174.400 174.400 174.423 -0.023 RESID 381 (N): CA 54.312 54.312 54.089 0.223 RESID 381 (N): CB 37.272 37.272 37.613 -0.341 RESID 381 (N): H 7.753 7.753 7.781 -0.028 RESID 382 (R): N 117.723 117.723 118.290 -0.567 RESID 382 (R): HA 4.658 4.658 4.459 0.199 RESID 382 (R): C 176.209 176.209 176.675 -0.466 RESID 382 (R): CA 53.668 53.668 55.452 -1.784 RESID 382 (R): CB 32.212 32.212 30.607 1.605 RESID 382 (R): H 8.476 8.476 7.813 0.663 RESID 383 (T): N 114.109 114.109 112.808 1.301 RESID 383 (T): HA 4.221 4.221 4.172 0.049 RESID 383 (T): C 174.644 174.644 175.023 -0.379 RESID 383 (T): CA 62.187 62.187 63.470 -1.283 RESID 383 (T): CB 69.710 69.710 69.069 0.641 RESID 383 (T): H 8.333 8.333 8.389 -0.056 RESID 384 (N): N 118.768 118.768 119.908 -1.140 RESID 384 (N): HA 4.609 4.609 4.931 -0.322 RESID 384 (N): C 174.975 174.975 173.246 1.729 RESID 384 (N): CA 53.193 53.193 52.873 0.320 RESID 384 (N): CB 37.632 37.632 40.681 -3.049 RESID 384 (N): H 8.521 8.521 8.428 0.093 RESID 385 (M): N 119.621 119.621 122.059 -2.438 RESID 385 (M): HA 4.566 4.566 4.769 -0.203 RESID 385 (M): C 175.078 175.078 175.632 -0.554 RESID 385 (M): CA 55.298 55.298 55.153 0.145 RESID 385 (M): CB 31.244 31.244 34.160 -2.916 RESID 385 (M): H 8.162 8.162 8.194 -0.033 RESID 386 (T): N 113.114 113.114 119.113 -5.999 RESID 386 (T): HA 4.824 4.824 4.881 -0.057 RESID 386 (T): C 175.549 175.549 175.314 0.235 RESID 386 (T): CA 59.060 59.060 60.533 -1.473 RESID 386 (T): CB 72.290 72.290 71.362 0.928 RESID 386 (T): H 7.031 7.031 7.917 -0.886 RESID 387 (Y): N 123.401 123.401 125.809 -2.408 RESID 387 (Y): HA 4.134 4.134 4.124 0.010 RESID 387 (Y): C 177.304 177.304 176.972 0.332 RESID 387 (Y): CA 62.300 62.300 62.965 -0.665 RESID 387 (Y): CB 37.359 37.359 38.716 -1.357 RESID 387 (Y): H 9.691 9.691 9.139 0.552 RESID 388 (E): N 120.999 120.999 116.651 4.348 RESID 388 (E): HA 3.823 3.823 4.048 -0.225 RESID 388 (E): C 179.213 179.213 179.289 -0.076 RESID 388 (E): CA 60.477 60.477 60.100 0.377 RESID 388 (E): CB 28.895 28.895 28.425 0.470 RESID 388 (E): H 8.838 8.838 9.196 -0.358 RESID 389 (K): N 118.962 118.962 118.491 0.471 RESID 389 (K): HA 3.939 3.939 4.103 -0.164 RESID 389 (K): C 178.797 178.797 179.551 -0.754 RESID 389 (K): CA 60.065 60.065 59.141 0.924 RESID 389 (K): CB 33.378 33.378 32.417 0.961 RESID 389 (K): H 7.506 7.506 7.701 -0.195 RESID 390 (M): N 120.087 120.087 120.641 -0.554 RESID 390 (M): HA 3.869 3.869 4.263 -0.394 RESID 390 (M): C 178.146 178.146 177.427 0.719 RESID 390 (M): CA 59.776 59.776 58.641 1.135 RESID 390 (M): CB 33.462 33.462 32.374 1.088 RESID 390 (M): H 8.051 8.051 8.361 -0.310 RESID 391 (S): N 114.537 114.537 115.258 -0.721 RESID 391 (S): HA 3.786 3.786 3.823 -0.037 RESID 391 (S): C 176.380 176.380 176.274 0.106 RESID 391 (S): CA 61.600 61.600 61.292 0.308 RESID 391 (S): CB 62.251 62.251 62.625 -0.374 RESID 391 (S): H 8.853 8.853 8.563 0.290 RESID 392 (R): N 122.214 122.214 122.172 0.042 RESID 392 (R): HA 3.928 3.928 3.974 -0.046 RESID 392 (R): C 178.732 178.732 178.110 0.622 RESID 392 (R): CA 59.490 59.490 59.111 0.379 RESID 392 (R): CB 30.207 30.207 29.710 0.497 RESID 392 (R): H 7.471 7.471 7.425 0.046 RESID 393 (A): N 121.091 121.091 121.611 -0.520 RESID 393 (A): HA 4.162 4.162 4.171 -0.009 RESID 393 (A): C 179.699 179.699 178.928 0.771 RESID 393 (A): CA 54.722 54.722 54.465 0.258 RESID 393 (A): CB 18.154 18.154 18.165 -0.011 RESID 393 (A): H 7.376 7.376 7.541 -0.165 RESID 394 (L): N 117.568 117.568 117.661 -0.093 RESID 394 (L): HA 3.777 3.777 3.137 0.640 RESID 394 (L): C 178.085 178.085 178.617 -0.532 RESID 394 (L): CA 58.075 58.075 56.769 1.306 RESID 394 (L): CB 41.052 41.052 41.013 0.039 RESID 394 (L): H 7.853 7.853 6.968 0.885 RESID 395 (R): N 116.111 116.111 118.127 -2.016 RESID 395 (R): HA 3.529 3.529 4.039 -0.510 RESID 395 (R): C 179.519 179.519 179.002 0.517 RESID 395 (R): CA 59.133 59.133 58.849 0.284 RESID 395 (R): CB 30.004 30.004 28.974 1.030 RESID 395 (R): H 7.521 7.521 8.124 -0.603 RESID 396 (H): N 118.081 118.081 117.732 0.349 RESID 396 (H): HA 4.436 4.436 4.486 -0.050 RESID 396 (H): C 177.826 177.826 177.945 -0.119 RESID 396 (H): CA 59.063 59.063 59.613 -0.550 RESID 396 (H): CB 30.154 30.154 29.982 0.172 RESID 396 (H): H 7.241 7.241 7.505 -0.264 RESID 397 (Y): N 116.301 116.301 119.148 -2.847 RESID 397 (Y): HA 4.128 4.128 4.213 -0.085 RESID 397 (Y): C 179.075 179.075 178.245 0.830 RESID 397 (Y): CA 61.525 61.525 59.339 2.186 RESID 397 (Y): CB 37.522 37.522 36.635 0.887 RESID 397 (Y): H 7.532 7.532 7.598 -0.066 RESID 398 (Y): N 121.389 121.389 117.302 4.087 RESID 398 (Y): HA 5.474 5.474 4.766 0.708 RESID 398 (Y): C 172.285 172.285 178.130 -5.845 RESID 398 (Y): CA 57.651 57.651 59.893 -2.242 RESID 398 (Y): CB 37.055 37.055 37.656 -0.601 RESID 398 (Y): H 8.061 8.061 8.012 0.049 RESID 399 (K): N 121.098 121.098 118.117 2.981 RESID 399 (K): HA 4.125 4.125 4.245 -0.120 RESID 399 (K): C 178.122 178.122 177.975 0.147 RESID 399 (K): CA 58.801 58.801 57.245 1.556 RESID 399 (K): CB 32.242 32.242 32.163 0.079 RESID 399 (K): H 7.799 7.799 7.714 0.085 RESID 400 (L): N 116.117 116.117 117.930 -1.813 RESID 400 (L): HA 4.312 4.312 4.287 0.025 RESID 400 (L): C 175.903 175.903 176.939 -1.036 RESID 400 (L): CA 54.642 54.642 55.403 -0.761 RESID 400 (L): CB 42.796 42.796 41.809 0.987 RESID 400 (L): H 7.257 7.257 8.237 -0.980 RESID 401 (N): N 115.181 115.181 115.378 -0.197 RESID 401 (N): HA 4.368 4.368 4.387 -0.019 RESID 401 (N): C 173.597 173.597 175.483 -1.886 RESID 401 (N): CA 54.622 54.622 54.303 0.319 RESID 401 (N): CB 37.252 37.252 37.008 0.244 RESID 401 (N): H 8.061 8.061 7.974 0.087 RESID 402 (I): N 114.031 114.031 117.461 -3.430 RESID 402 (I): HA 4.128 4.128 3.895 0.233 RESID 402 (I): C 176.467 176.467 175.386 1.081 RESID 402 (I): CA 63.720 63.720 63.843 -0.123 RESID 402 (I): CB 40.491 40.491 39.101 1.390 RESID 402 (I): H 8.104 8.104 8.268 -0.164 RESID 403 (I): N 116.973 116.973 117.109 -0.136 RESID 403 (I): HA 5.014 5.014 5.371 -0.357 RESID 403 (I): C 174.039 174.039 174.016 0.023 RESID 403 (I): CA 59.357 59.357 59.323 0.034 RESID 403 (I): CB 43.362 43.362 42.203 1.159 RESID 403 (I): H 7.099 7.099 7.391 -0.292 RESID 404 (R): N 123.639 123.639 124.501 -0.862 RESID 404 (R): HA 4.771 4.771 4.968 -0.197 RESID 404 (R): C 174.917 174.917 174.114 0.803 RESID 404 (R): CA 54.261 54.261 53.782 0.479 RESID 404 (R): CB 34.689 34.689 33.371 1.318 RESID 404 (R): H 8.983 8.983 8.784 0.199 RESID 405 (K): N 125.665 125.665 122.546 3.119 RESID 405 (K): HA 4.071 4.071 4.630 -0.559 RESID 405 (K): C 176.525 176.525 176.485 0.040 RESID 405 (K): CA 56.470 56.470 56.168 0.302 RESID 405 (K): CB 32.649 32.649 33.100 -0.451 RESID 405 (K): H 8.263 8.263 8.484 -0.221 RESID 406 (E): N 128.072 128.072 124.628 3.444 RESID 406 (E): HA 4.432 4.432 4.444 -0.012 RESID 406 (E): CA 53.747 53.747 54.067 -0.320 RESID 406 (E): CB 29.914 29.914 29.292 0.622 RESID 406 (E): H 8.024 8.024 8.666 -0.642 RESID 407 (P): HA 4.282 4.282 4.319 -0.037 RESID 407 (P): C 177.719 177.719 177.674 0.045 RESID 407 (P): CA 63.407 63.407 63.735 -0.328 RESID 407 (P): CB 32.184 32.184 31.672 0.512 RESID 408 (G): N 109.716 109.716 111.961 -2.245 RESID 408 (G): C 174.053 174.053 173.947 0.106 RESID 408 (G): CA 45.519 45.519 45.170 0.349 RESID 408 (G): H 8.531 8.531 8.631 -0.100 RESID 409 (Q): N 116.964 116.964 117.949 -0.985 RESID 409 (Q): HA 4.488 4.488 4.647 -0.159 RESID 409 (Q): C 175.390 175.390 175.144 0.246 RESID 409 (Q): CA 54.359 54.359 54.358 0.001 RESID 409 (Q): CB 31.202 31.202 31.942 -0.740 RESID 409 (Q): H 7.559 7.559 7.740 -0.181 RESID 410 (R): N 120.457 120.457 120.148 0.309 RESID 410 (R): HA 4.262 4.262 4.364 -0.102 RESID 410 (R): C 176.270 176.270 177.213 -0.943 RESID 410 (R): CA 56.821 56.821 56.082 0.739 RESID 410 (R): CB 31.502 31.502 29.808 1.694 RESID 410 (R): H 8.251 8.251 8.397 -0.146 RESID 411 (L): N 119.348 119.348 121.049 -1.701 RESID 411 (L): HA 4.023 4.023 4.472 -0.449 RESID 411 (L): C 173.279 173.279 175.394 -2.115 RESID 411 (L): CA 55.030 55.030 53.756 1.274 RESID 411 (L): CB 40.335 40.335 41.078 -0.743 RESID 411 (L): H 8.435 8.435 8.234 0.201 RESID 412 (L): N 119.070 119.070 121.400 -2.330 RESID 412 (L): HA 5.013 5.013 4.350 0.663 RESID 412 (L): C 175.361 175.361 175.706 -0.345 RESID 412 (L): CA 53.212 53.212 53.780 -0.568 RESID 412 (L): CB 45.471 45.471 41.549 3.922 RESID 412 (L): H 6.751 6.751 7.381 -0.630 RESID 413 (F): N 122.184 122.184 124.563 -2.379 RESID 413 (F): HA 4.865 4.865 5.466 -0.601 RESID 413 (F): C 172.849 172.849 174.590 -1.741 RESID 413 (F): CA 55.921 55.921 54.458 1.463 RESID 413 (F): CB 44.569 44.569 42.563 2.006 RESID 413 (F): H 8.661 8.661 8.922 -0.261 RESID 414 (R): N 119.461 119.461 119.388 0.073 RESID 414 (R): HA 5.581 5.581 5.531 0.050 RESID 414 (R): C 177.641 177.641 174.590 3.051 RESID 414 (R): CA 54.239 54.239 55.091 -0.852 RESID 414 (R): CB 36.198 36.198 34.632 1.566 RESID 414 (R): H 9.098 9.098 9.057 0.041 RESID 415 (F): N 124.274 124.274 127.253 -2.979 RESID 415 (F): HA 5.027 5.027 5.214 -0.187 RESID 415 (F): C 176.117 176.117 176.239 -0.122 RESID 415 (F): CA 59.657 59.657 58.840 0.817 RESID 415 (F): CB 40.819 40.819 39.108 1.711 RESID 415 (F): H 8.928 8.928 9.530 -0.602 RESID 416 (M): N 121.081 121.081 122.864 -1.783 RESID 416 (M): HA 4.656 4.656 4.363 0.293 RESID 416 (M): C 176.444 176.444 176.578 -0.134 RESID 416 (M): CA 54.681 54.681 56.358 -1.677 RESID 416 (M): CB 31.698 31.698 32.642 -0.943 RESID 416 (M): H 8.676 8.676 8.646 0.030 RESID 417 (K): N 117.772 117.772 114.078 3.694 RESID 417 (K): HA 4.899 4.899 4.605 0.294 RESID 417 (K): C 175.621 175.621 175.236 0.385 RESID 417 (K): CA 54.522 54.522 54.655 -0.133 RESID 417 (K): CB 37.905 37.905 35.549 2.356 RESID 417 (K): H 7.624 7.624 7.398 0.226 RESID 418 (T): N 112.426 112.426 111.054 1.372 RESID 418 (T): HA 4.372 4.372 4.432 -0.060 RESID 418 (T): CA 59.786 59.786 58.630 1.156 RESID 418 (T): CB 68.040 68.040 68.803 -0.763 RESID 418 (T): H 8.787 8.787 9.050 -0.263 RESID 419 (P): HA 3.654 3.654 3.213 0.441 RESID 419 (P): C 177.412 177.412 178.170 -0.758 RESID 419 (P): CA 65.712 65.712 66.875 -1.163 RESID 419 (P): CB 31.762 31.762 31.646 0.116 RESID 420 (D): N 114.221 114.221 116.168 -1.947 RESID 420 (D): HA 4.224 4.224 4.298 -0.074 RESID 420 (D): C 178.341 178.341 177.977 0.364 RESID 420 (D): CA 56.657 56.657 57.418 -0.761 RESID 420 (D): CB 40.642 40.642 40.470 0.172 RESID 420 (D): H 7.958 7.958 8.780 -0.822 RESID 421 (E): N 119.443 119.443 118.507 0.936 RESID 421 (E): HA 4.006 4.006 4.071 -0.065 RESID 421 (E): C 179.238 179.238 178.187 1.051 RESID 421 (E): CA 58.458 58.458 58.592 -0.134 RESID 421 (E): CB 30.774 30.774 29.759 1.014 RESID 421 (E): H 7.628 7.628 7.504 0.124 RESID 422 (I): N 120.617 120.617 118.729 1.888 RESID 422 (I): HA 3.589 3.589 3.564 0.025 RESID 422 (I): C 178.124 178.124 177.553 0.571 RESID 422 (I): CA 63.878 63.878 64.301 -0.423 RESID 422 (I): CB 38.142 38.142 37.859 0.283 RESID 422 (I): H 7.896 7.896 7.447 0.450 RESID 423 (M): N 117.857 117.857 117.104 0.753 RESID 423 (M): HA 4.365 4.365 4.317 0.048 RESID 423 (M): C 177.009 177.009 176.450 0.559 RESID 423 (M): CA 56.527 56.527 57.882 -1.355 RESID 423 (M): CB 32.617 32.617 33.008 -0.391 RESID 423 (M): H 8.161 8.161 8.334 -0.173 RESID 424 (S): N 114.591 114.591 111.656 2.935 RESID 424 (S): HA 4.406 4.406 4.441 -0.035 RESID 424 (S): C 175.262 175.262 174.921 0.341 RESID 424 (S): CA 59.482 59.482 58.195 1.287 RESID 424 (S): CB 63.466 63.466 63.065 0.402 RESID 424 (S): H 7.744 7.744 7.680 0.064 RESID 425 (G): N 109.590 109.590 110.903 -1.313 RESID 425 (G): C 174.197 174.197 175.350 -1.153 RESID 425 (G): CA 45.122 45.122 46.344 -1.222 RESID 425 (G): H 7.970 7.970 8.013 -0.043 RESID 426 (R): N 119.792 119.792 122.756 -2.964 RESID 426 (R): HA 4.567 4.567 4.528 0.039 RESID 426 (R): C 177.866 177.866 177.875 -0.009 RESID 426 (R): CA 55.757 55.757 55.559 0.198 RESID 426 (R): CB 30.059 30.059 29.671 0.389 RESID 426 (R): H 8.144 8.144 7.940 0.204 RESID 427 (T): N 114.770 114.770 111.665 3.105 RESID 427 (T): HA 4.221 4.221 4.327 -0.106 RESID 427 (T): C 175.449 175.449 175.694 -0.245 RESID 427 (T): CA 63.411 63.411 65.484 -2.073 RESID 427 (T): CB 69.080 69.080 68.560 0.520 RESID 427 (T): H 8.427 8.427 7.715 0.712 RESID 428 (D): N 122.017 122.017 121.511 0.506 RESID 428 (D): HA 4.404 4.404 4.374 0.030 RESID 428 (D): C 178.042 178.042 178.010 0.032 RESID 428 (D): CA 56.438 56.438 57.215 -0.777 RESID 428 (D): CB 40.012 40.012 40.284 -0.272 RESID 428 (D): H 8.659 8.659 7.984 0.675 RESID 429 (R): N 120.083 120.083 120.070 0.013 RESID 429 (R): HA 4.190 4.190 4.188 0.002 RESID 429 (R): C 178.236 178.236 178.351 -0.115 RESID 429 (R): CA 58.307 58.307 58.653 -0.346 RESID 429 (R): CB 30.073 30.073 30.463 -0.390 RESID 429 (R): H 8.011 8.011 7.408 0.603 RESID 430 (L): N 119.784 119.784 120.853 -1.069 RESID 430 (L): HA 4.048 4.048 4.133 -0.085 RESID 430 (L): C 178.209 178.209 178.912 -0.703 RESID 430 (L): CA 57.535 57.535 57.968 -0.433 RESID 430 (L): CB 42.218 42.218 41.946 0.272 RESID 430 (L): H 7.667 7.667 7.552 0.115 RESID 431 (E): N 119.434 119.434 117.332 2.102 RESID 431 (E): HA 3.962 3.962 3.994 -0.032 RESID 431 (E): C 178.773 178.773 178.837 -0.064 RESID 431 (E): CA 59.470 59.470 59.382 0.088 RESID 431 (E): CB 29.667 29.667 29.331 0.336 RESID 431 (E): H 8.339 8.339 8.829 -0.490 RESID 432 (H): N 118.026 118.026 118.541 -0.515 RESID 432 (H): HA 4.463 4.463 4.439 0.024 RESID 432 (H): C 177.322 177.322 177.699 -0.377 RESID 432 (H): CA 58.432 58.432 58.876 -0.444 RESID 432 (H): CB 29.237 29.237 30.497 -1.260 RESID 432 (H): H 7.995 7.995 7.534 0.461 RESID 433 (L): N 120.785 120.785 121.514 -0.729 RESID 433 (L): HA 3.971 3.971 4.262 -0.291 RESID 433 (L): C 179.014 179.014 178.728 0.286 RESID 433 (L): CA 57.570 57.570 57.052 0.518 RESID 433 (L): CB 41.606 41.606 41.366 0.240 RESID 433 (L): H 8.077 8.077 8.122 -0.045 RESID 434 (E): N 119.107 119.107 118.509 0.598 RESID 434 (E): HA 4.025 4.025 4.113 -0.088 RESID 434 (E): C 178.187 178.187 178.896 -0.709 RESID 434 (E): CA 60.221 60.221 59.068 1.153 RESID 434 (E): CB 30.104 30.104 29.147 0.957 RESID 434 (E): H 8.443 8.443 8.912 -0.469 RESID 435 (S): N 114.129 114.129 112.948 1.181 RESID 435 (S): HA 4.204 4.204 4.205 -0.001 RESID 435 (S): C 175.924 175.924 175.980 -0.056 RESID 435 (S): CA 61.303 61.303 60.713 0.590 RESID 435 (S): CB 63.070 63.070 62.909 0.161 RESID 435 (S): H 8.041 8.041 8.214 -0.173 RESID 436 (Q): N 120.201 120.201 120.666 -0.465 RESID 436 (Q): HA 4.124 4.124 4.181 -0.057 RESID 436 (Q): C 178.242 178.242 177.860 0.382 RESID 436 (Q): CA 58.242 58.242 58.152 0.090 RESID 436 (Q): CB 29.001 29.001 29.354 -0.353 RESID 436 (Q): H 7.823 7.823 7.755 0.068 RESID 437 (V): N 117.503 117.503 119.713 -2.210 RESID 437 (V): HA 3.955 3.955 4.142 -0.187 RESID 437 (V): C 177.462 177.462 176.763 0.699 RESID 437 (V): CA 64.414 64.414 65.428 -1.014 RESID 437 (V): CB 32.192 32.192 32.015 0.177 RESID 437 (V): H 7.711 7.711 8.445 -0.734 RESID 438 (L): HA 4.072 4.072 4.261 -0.189 RESID 438 (L): C 177.614 177.614 176.962 0.652 RESID 438 (L): CA 56.521 56.521 55.548 0.973 RESID 438 (L): CB 42.149 42.149 41.495 0.654 RESID 439 (D): N 118.500 118.500 117.328 1.172 RESID 439 (D): HA 4.685 4.685 4.739 -0.054 RESID 439 (D): C 176.372 176.372 176.867 -0.495 RESID 439 (D): CA 54.653 54.653 54.002 0.651 RESID 439 (D): CB 41.425 41.425 42.535 -1.110 RESID 439 (D): H 7.872 7.872 7.971 -0.099 RESID 440 (E): N 120.701 120.701 119.283 1.418 RESID 440 (E): HA 4.188 4.188 4.007 0.181 RESID 440 (E): C 176.739 176.739 176.955 -0.216 RESID 440 (E): CA 57.310 57.310 58.731 -1.421 RESID 440 (E): CB 30.091 30.091 29.863 0.228 RESID 440 (E): H 7.929 7.929 8.469 -0.540 RESID 441 (Q): N 120.829 120.829 116.963 3.866 RESID 441 (Q): HA 4.341 4.341 4.306 0.035 RESID 441 (Q): C 176.214 176.214 176.862 -0.648 RESID 441 (Q): CA 56.103 56.103 54.873 1.230 RESID 441 (Q): CB 29.607 29.607 29.112 0.495 RESID 441 (Q): H 8.434 8.434 8.077 0.357 RESID 442 (T): N 114.861 114.861 116.077 -1.216 RESID 442 (T): HA 4.258 4.258 3.901 0.357 RESID 442 (T): C 174.095 174.095 175.034 -0.939 RESID 442 (T): CA 62.140 62.140 65.325 -3.185 RESID 442 (T): CB 69.870 69.870 69.124 0.746 RESID 442 (T): H 8.038 8.038 8.517 -0.479 RESID 443 (Y): N 122.709 122.709 117.061 5.648 RESID 443 (Y): HA 4.552 4.552 4.627 -0.075 RESID 443 (Y): C 175.303 175.303 174.532 0.771 RESID 443 (Y): CA 57.921 57.921 55.581 2.340 RESID 443 (Y): CB 38.982 38.982 36.094 2.888 RESID 443 (Y): H 8.171 8.171 7.683 0.488 RESID 444 (Q): N 122.768 122.768 116.467 6.301 RESID 444 (Q): HA 4.284 4.284 3.816 0.468 RESID 444 (Q): C 175.372 175.372 174.058 1.314 RESID 444 (Q): CA 55.543 55.543 56.488 -0.945 RESID 444 (Q): CB 29.894 29.894 27.633 2.261 RESID 444 (Q): H 8.202 8.202 7.940 0.262 RESID 445 (E): N 122.370 122.370 119.162 3.208 RESID 445 (E): HA 4.225 4.225 4.171 0.054 RESID 445 (E): C 176.058 176.058 175.182 0.876 RESID 445 (E): CA 56.612 56.612 54.791 1.821 RESID 445 (E): CB 30.517 30.517 30.582 -0.066 RESID 445 (E): H 8.371 8.371 7.638 0.733 RESID 446 (D): N 121.090 121.090 125.612 -4.522 RESID 446 (D): HA 4.595 4.595 4.485 0.110 RESID 446 (D): C 175.872 175.872 176.318 -0.446 RESID 446 (D): CA 54.382 54.382 55.455 -1.073 RESID 446 (D): CB 41.402 41.402 41.297 0.105 RESID 446 (D): H 8.336 8.336 8.484 -0.148 RESID 447 (E): N 121.977 121.977 120.083 1.894 RESID 447 (E): HA 4.575 4.575 4.686 -0.111 RESID 447 (E): CA 54.442 54.442 53.265 1.177 RESID 447 (E): CB 30.254 30.254 30.361 -0.107 RESID 447 (E): H 8.194 8.194 8.126 0.068 RESID 448 (P): HA 4.461 4.461 4.498 -0.037 RESID 448 (P): C 177.160 177.160 176.543 0.617 RESID 448 (P): CA 63.371 63.371 63.314 0.057 RESID 448 (P): CB 32.302 32.302 31.001 1.301 RESID 449 (T): N 114.788 114.788 118.200 -3.412 RESID 449 (T): HA 4.292 4.292 4.738 -0.446 RESID 449 (T): C 174.664 174.664 174.202 0.462 RESID 449 (T): CA 62.117 62.117 59.682 2.435 RESID 449 (T): CB 69.861 69.861 70.673 -0.812 RESID 449 (T): H 8.235 8.235 8.961 -0.726 RESID 450 (I): N 123.074 123.074 124.059 -0.985 RESID 450 (I): HA 4.169 4.169 4.163 0.006 RESID 450 (I): C 175.683 175.683 175.946 -0.263 RESID 450 (I): CA 60.987 60.987 61.827 -0.840 RESID 450 (I): CB 38.983 38.983 37.139 1.844 RESID 450 (I): H 8.043 8.043 8.729 -0.686 RESID 451 (A): N 128.011 128.011 129.796 -1.785 RESID 451 (A): HA 4.332 4.332 4.352 -0.020 RESID 451 (A): C 177.333 177.333 176.452 0.881 RESID 451 (A): CA 52.364 52.364 52.268 0.096 RESID 451 (A): CB 19.534 19.534 19.609 -0.075 RESID 451 (A): H 8.277 8.277 8.437 -0.160 RESID 452 (S): N 116.575 116.575 112.955 3.620 RESID 452 (S): HA 4.672 4.672 4.504 0.168 RESID 452 (S): CA 56.230 56.230 56.755 -0.525 RESID 452 (S): CB 63.460 63.460 64.085 -0.625 RESID 452 (S): H 8.161 8.161 7.411 0.750 RESID 453 (P): HA 4.395 4.395 4.229 0.166 RESID 453 (P): C 176.993 176.993 175.884 1.109 RESID 453 (P): CA 63.303 63.303 63.277 0.026 RESID 453 (P): CB 32.149 32.149 31.637 0.512 RESID 454 (V): N 119.733 119.733 123.547 -3.814 RESID 454 (V): HA 4.010 4.010 3.416 0.594 RESID 454 (V): CA 62.674 62.674 63.229 -0.555 RESID 454 (V): CB 32.669 32.669 31.675 0.994 RESID 454 (V): H 8.058 8.058 8.079 -0.021 RESID 455 (G): N 111.901 111.901 116.345 -4.444 RESID 455 (G): CA 45.152 45.152 44.536 0.616 RESID 455 (G): H 8.255 8.255 7.681 0.574 RESID 456 (W): N 122.405 122.405 123.666 -1.261 RESID 456 (W): HA 4.929 4.929 4.883 0.046 RESID 456 (W): CA 55.029 55.029 54.669 0.360 RESID 456 (W): CB 29.383 29.383 29.833 -0.450 RESID 456 (W): H 7.906 7.906 8.119 -0.213 RESID 457 (P): HA 4.429 4.429 4.533 -0.104 RESID 457 (P): C 175.951 175.951 176.378 -0.427 RESID 457 (P): CA 63.558 63.558 62.816 0.742 RESID 457 (P): CB 31.932 31.932 31.650 0.282 N HA C CA CB H RESID 336 (L): 8.476 ----- ----- ----- 1.250 0.350 RESID 337 (L): ----- -0.638 ----- 0.310 -1.674 ----- RESID 338 (W): -3.046 -0.828 ----- 0.671 0.133 0.028 RESID 339 (D): ----- -0.882 0.021 -0.801 1.460 ----- RESID 340 (Y): 0.214 -0.163 -0.321 1.040 0.911 0.044 RESID 341 (V): -4.279 -0.604 -0.469 0.866 -0.300 -0.312 RESID 342 (Y): -1.230 -0.193 1.079 1.510 -0.065 -0.111 RESID 343 (Q): -0.568 -0.177 1.551 0.505 -0.953 0.006 RESID 344 (L): 1.068 -0.142 0.557 0.789 -0.040 -0.044 RESID 345 (L): 0.016 -0.417 0.867 -0.346 0.255 0.098 RESID 346 (S): 3.417 -0.012 -1.613 1.168 0.628 -0.014 RESID 347 (D): 0.264 0.041 -0.393 -0.832 -0.812 -0.350 RESID 348 (S): -0.576 0.023 0.333 1.268 0.265 -0.183 RESID 349 (R): 0.142 0.206 0.844 0.079 0.081 1.275 RESID 350 (Y): 0.225 0.102 1.188 3.039 0.872 1.040 RESID 351 (E): -1.385 0.179 -1.636 0.217 1.029 -0.398 RESID 352 (N): -2.000 -0.123 -1.109 -0.374 -1.844 0.028 RESID 353 (F): -0.644 0.200 1.034 ----- 0.174 0.593 RESID 354 (I): 3.200 0.073 6.242 -0.437 -1.497 -0.337 RESID 355 (R): -0.549 0.027 1.115 0.010 0.034 -0.287 RESID 356 (W): -1.198 0.166 0.037 0.075 0.964 0.198 RESID 357 (E): 1.033 0.241 0.040 -0.901 0.862 0.753 RESID 358 (D): -4.796 -0.233 0.826 -0.370 0.269 -0.921 RESID 359 (K): 3.407 0.147 0.972 0.808 0.628 0.574 RESID 360 (E): 1.884 -0.017 1.241 0.553 -0.288 0.008 RESID 361 (S): -0.311 0.107 -2.257 -0.761 0.626 -0.741 RESID 362 (K): 1.637 -0.374 0.089 0.682 -0.152 -0.176 RESID 363 (I): -2.943 0.263 1.286 -0.004 2.344 0.041 RESID 364 (F): 1.800 0.223 6.531 -0.145 1.409 0.619 RESID 365 (R): -2.468 0.880 1.969 0.028 2.713 0.301 RESID 366 (I): -1.991 0.116 -1.351 1.012 0.388 0.469 RESID 367 (V): 0.632 -0.165 0.040 -0.850 0.308 -0.800 RESID 368 (D): -4.162 0.179 ----- -0.283 0.457 -0.641 RESID 369 (P): ----- -0.601 -0.079 -0.126 -0.808 ----- RESID 370 (N): -1.295 -0.109 0.734 0.686 0.173 -0.383 RESID 371 (G): 2.463 ----- -0.587 0.965 ----- -0.040 RESID 372 (L): -0.949 -0.307 -1.071 -0.032 0.777 0.234 RESID 373 (A): -1.291 0.264 -0.919 0.174 -0.194 -0.509 RESID 374 (R): -1.106 -0.024 0.343 0.618 0.235 -0.318 RESID 375 (L): 1.944 -0.066 0.712 0.498 -0.221 -0.604 RESID 376 (W): 0.548 0.546 -0.306 -0.346 -0.142 -0.168 RESID 377 (G): 0.304 ----- 0.588 1.294 ----- 0.408 RESID 378 (N): 1.529 -0.019 2.384 1.103 -0.181 0.505 RESID 379 (H): 4.154 -0.118 -0.012 1.337 -0.089 0.990 RESID 380 (K): -0.860 -0.256 -0.148 -0.754 -1.950 0.309 RESID 381 (N): -0.930 0.068 -0.023 0.223 -0.341 -0.028 RESID 382 (R): -0.567 0.199 -0.466 -1.784 1.605 0.663 RESID 383 (T): 1.301 0.049 -0.379 -1.283 0.641 -0.056 RESID 384 (N): -1.140 -0.322 1.729 0.320 -3.049 0.093 RESID 385 (M): -2.438 -0.203 -0.554 0.145 -2.916 -0.033 RESID 386 (T): -5.999 -0.057 0.235 -1.473 0.928 -0.886 RESID 387 (Y): -2.408 0.010 0.332 -0.665 -1.357 0.552 RESID 388 (E): 4.348 -0.225 -0.076 0.377 0.470 -0.358 RESID 389 (K): 0.471 -0.164 -0.754 0.924 0.961 -0.195 RESID 390 (M): -0.554 -0.394 0.719 1.135 1.088 -0.310 RESID 391 (S): -0.721 -0.037 0.106 0.308 -0.374 0.290 RESID 392 (R): 0.042 -0.046 0.622 0.379 0.497 0.046 RESID 393 (A): -0.520 -0.009 0.771 0.258 -0.011 -0.165 RESID 394 (L): -0.093 0.640 -0.532 1.306 0.039 0.885 RESID 395 (R): -2.016 -0.510 0.517 0.284 1.030 -0.603 RESID 396 (H): 0.349 -0.050 -0.119 -0.550 0.172 -0.264 RESID 397 (Y): -2.847 -0.085 0.830 2.186 0.887 -0.066 RESID 398 (Y): 4.087 0.708 -5.845 -2.242 -0.601 0.049 RESID 399 (K): 2.981 -0.120 0.147 1.556 0.079 0.085 RESID 400 (L): -1.813 0.025 -1.036 -0.761 0.987 -0.980 RESID 401 (N): -0.197 -0.019 -1.886 0.319 0.244 0.087 RESID 402 (I): -3.430 0.233 1.081 -0.123 1.390 -0.164 RESID 403 (I): -0.136 -0.357 0.023 0.034 1.159 -0.292 RESID 404 (R): -0.862 -0.197 0.803 0.479 1.318 0.199 RESID 405 (K): 3.119 -0.559 0.040 0.302 -0.451 -0.221 RESID 406 (E): 3.444 -0.012 ----- -0.320 0.622 -0.642 RESID 407 (P): ----- -0.037 0.045 -0.328 0.512 ----- RESID 408 (G): -2.245 ----- 0.106 0.349 ----- -0.100 RESID 409 (Q): -0.985 -0.159 0.246 0.001 -0.740 -0.181 RESID 410 (R): 0.309 -0.102 -0.943 0.739 1.694 -0.146 RESID 411 (L): -1.701 -0.449 -2.115 1.274 -0.743 0.201 RESID 412 (L): -2.330 0.663 -0.345 -0.568 3.922 -0.630 RESID 413 (F): -2.379 -0.601 -1.741 1.463 2.006 -0.261 RESID 414 (R): 0.073 0.050 3.051 -0.852 1.566 0.041 RESID 415 (F): -2.979 -0.187 -0.122 0.817 1.711 -0.602 RESID 416 (M): -1.783 0.293 -0.134 -1.677 -0.943 0.030 RESID 417 (K): 3.694 0.294 0.385 -0.133 2.356 0.226 RESID 418 (T): 1.372 -0.060 ----- 1.156 -0.763 -0.263 RESID 419 (P): ----- 0.441 -0.758 -1.163 0.116 ----- RESID 420 (D): -1.947 -0.074 0.364 -0.761 0.172 -0.822 RESID 421 (E): 0.936 -0.065 1.051 -0.134 1.014 0.124 RESID 422 (I): 1.888 0.025 0.571 -0.423 0.283 0.450 RESID 423 (M): 0.753 0.048 0.559 -1.355 -0.391 -0.173 RESID 424 (S): 2.935 -0.035 0.341 1.287 0.402 0.064 RESID 425 (G): -1.313 ----- -1.153 -1.222 ----- -0.043 RESID 426 (R): -2.964 0.039 -0.009 0.198 0.389 0.204 RESID 427 (T): 3.105 -0.106 -0.245 -2.073 0.520 0.712 RESID 428 (D): 0.506 0.030 0.032 -0.777 -0.272 0.675 RESID 429 (R): 0.013 0.002 -0.115 -0.346 -0.390 0.603 RESID 430 (L): -1.069 -0.085 -0.703 -0.433 0.272 0.115 RESID 431 (E): 2.102 -0.032 -0.064 0.088 0.336 -0.490 RESID 432 (H): -0.515 0.024 -0.377 -0.444 -1.260 0.461 RESID 433 (L): -0.729 -0.291 0.286 0.518 0.240 -0.045 RESID 434 (E): 0.598 -0.088 -0.709 1.153 0.957 -0.469 RESID 435 (S): 1.181 -0.001 -0.056 0.590 0.161 -0.173 RESID 436 (Q): -0.465 -0.057 0.382 0.090 -0.353 0.068 RESID 437 (V): -2.210 -0.187 0.699 -1.014 0.177 -0.734 RESID 438 (L): ----- -0.189 0.652 0.973 0.654 ----- RESID 439 (D): 1.172 -0.054 -0.495 0.651 -1.110 -0.099 RESID 440 (E): 1.418 0.181 -0.216 -1.421 0.228 -0.540 RESID 441 (Q): 3.866 0.035 -0.648 1.230 0.495 0.357 RESID 442 (T): -1.216 0.357 -0.939 -3.185 0.746 -0.479 RESID 443 (Y): 5.648 -0.075 0.771 2.340 2.888 0.488 RESID 444 (Q): 6.301 0.468 1.314 -0.945 2.261 0.262 RESID 445 (E): 3.208 0.054 0.876 1.821 -0.066 0.733 RESID 446 (D): -4.522 0.110 -0.446 -1.073 0.105 -0.148 RESID 447 (E): 1.894 -0.111 ----- 1.177 -0.107 0.068 RESID 448 (P): ----- -0.037 0.617 0.057 1.301 ----- RESID 449 (T): -3.412 -0.446 0.462 2.435 -0.812 -0.726 RESID 450 (I): -0.985 0.006 -0.263 -0.840 1.844 -0.686 RESID 451 (A): -1.785 -0.020 0.881 0.096 -0.075 -0.160 RESID 452 (S): 3.620 0.168 ----- -0.525 -0.625 0.750 RESID 453 (P): ----- 0.166 1.109 0.026 0.512 ----- RESID 454 (V): -3.814 0.594 ----- -0.555 0.994 -0.021 RESID 455 (G): -4.444 ----- ----- 0.616 ----- 0.574 RESID 456 (W): -1.261 0.046 ----- 0.360 -0.450 -0.213 RESID 457 (P): ----- -0.104 -0.427 0.742 0.282 ----- DATA CS_STAT_INFO N RMS: 2.484 ppm Count: 114 Average Difference: 0.020 +/- 2.495 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 127 Average Difference: 0.022 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.352 ppm Count: 111 Average Difference: -0.166 +/- 1.348 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 121 Average Difference: -0.151 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 117 Average Difference: -0.300 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 114 Average Difference: 0.007 +/- 0.462 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 124.026 -0.419 RESID 335 (R): HA 4.382 4.382 4.748 -0.366 RESID 335 (R): CA 56.926 56.926 55.226 1.700 RESID 335 (R): H 9.161 9.161 9.572 -0.411 RESID 336 (L): N 122.412 122.412 118.680 3.732 RESID 336 (L): CB 42.172 42.172 42.276 -0.104 RESID 336 (L): H 8.775 8.775 7.603 1.172 RESID 337 (L): HA 3.669 3.669 4.368 -0.699 RESID 337 (L): CA 59.053 59.053 58.459 0.594 RESID 337 (L): CB 40.447 40.447 42.081 -1.634 RESID 338 (W): N 114.197 114.197 115.703 -1.506 RESID 338 (W): HA 3.747 3.747 4.596 -0.849 RESID 338 (W): CA 60.071 60.071 59.128 0.943 RESID 338 (W): CB 28.481 28.481 28.343 0.138 RESID 338 (W): H 7.595 7.595 7.916 -0.321 RESID 339 (D): HA 3.648 3.648 4.567 -0.919 RESID 339 (D): C 177.491 177.491 177.731 -0.240 RESID 339 (D): CA 56.197 56.197 57.122 -0.925 RESID 339 (D): CB 41.702 41.702 40.661 1.041 RESID 340 (Y): N 120.786 120.786 120.586 0.200 RESID 340 (Y): HA 3.851 3.851 4.002 -0.151 RESID 340 (Y): C 177.016 177.016 177.658 -0.642 RESID 340 (Y): CA 61.921 61.921 61.470 0.451 RESID 340 (Y): CB 39.202 39.202 38.558 0.644 RESID 340 (Y): H 7.929 7.929 7.667 0.262 RESID 341 (V): N 114.828 114.828 118.845 -4.017 RESID 341 (V): HA 2.982 2.982 3.543 -0.561 RESID 341 (V): C 176.795 176.795 177.098 -0.303 RESID 341 (V): CA 66.855 66.855 65.625 1.230 RESID 341 (V): CB 31.152 31.152 31.834 -0.681 RESID 341 (V): H 8.291 8.291 8.398 -0.107 RESID 342 (Y): N 119.177 119.177 119.096 0.081 RESID 342 (Y): HA 3.617 3.617 3.905 -0.288 RESID 342 (Y): C 178.765 178.765 176.788 1.977 RESID 342 (Y): CA 62.960 62.960 61.018 1.942 RESID 342 (Y): CB 38.232 38.232 38.276 -0.044 RESID 342 (Y): H 7.712 7.712 7.666 0.046 RESID 343 (Q): N 118.873 118.873 116.265 2.608 RESID 343 (Q): HA 3.833 3.833 3.987 -0.154 RESID 343 (Q): C 179.917 179.917 178.377 1.540 RESID 343 (Q): CA 58.821 58.821 57.547 1.274 RESID 343 (Q): CB 27.649 27.649 28.471 -0.822 RESID 343 (Q): H 8.076 8.076 7.680 0.396 RESID 344 (L): N 121.381 121.381 119.547 1.834 RESID 344 (L): HA 3.611 3.611 3.894 -0.283 RESID 344 (L): C 179.861 179.861 179.163 0.698 RESID 344 (L): CA 58.121 58.121 56.944 1.177 RESID 344 (L): CB 41.382 41.382 41.056 0.326 RESID 344 (L): H 7.772 7.772 6.954 0.818 RESID 345 (L): N 116.801 116.801 117.069 -0.268 RESID 345 (L): HA 3.513 3.513 3.993 -0.479 RESID 345 (L): C 178.221 178.221 178.313 -0.092 RESID 345 (L): CA 56.568 56.568 56.326 0.242 RESID 345 (L): CB 41.431 41.431 40.903 0.528 RESID 345 (L): H 7.546 7.546 7.551 -0.005 RESID 346 (S): N 112.511 112.511 112.606 -0.095 RESID 346 (S): HA 4.542 4.542 4.490 0.052 RESID 346 (S): C 172.510 172.510 174.027 -1.517 RESID 346 (S): CA 58.891 58.891 58.820 0.071 RESID 346 (S): CB 63.993 63.993 64.046 -0.053 RESID 346 (S): H 7.277 7.277 7.606 -0.329 RESID 347 (D): N 122.234 122.234 120.683 1.551 RESID 347 (D): HA 4.969 4.969 4.861 0.108 RESID 347 (D): C 175.703 175.703 176.739 -1.036 RESID 347 (D): CA 52.761 52.761 53.133 -0.372 RESID 347 (D): CB 43.427 43.427 43.100 0.327 RESID 347 (D): H 7.353 7.353 7.507 -0.154 RESID 348 (S): N 120.139 120.139 119.903 0.236 RESID 348 (S): HA 4.371 4.371 4.380 -0.009 RESID 348 (S): C 176.259 176.259 176.064 0.195 RESID 348 (S): CA 61.131 61.131 60.353 0.778 RESID 348 (S): CB 63.177 63.177 63.327 -0.150 RESID 348 (S): H 8.691 8.691 8.785 -0.094 RESID 349 (R): N 122.716 122.716 122.278 0.438 RESID 349 (R): HA 4.114 4.114 3.875 0.239 RESID 349 (R): C 178.154 178.154 178.041 0.113 RESID 349 (R): CA 58.531 58.531 58.838 -0.307 RESID 349 (R): CB 29.794 29.794 29.630 0.164 RESID 349 (R): H 8.586 8.586 7.665 0.921 RESID 350 (Y): N 116.201 116.201 116.317 -0.116 RESID 350 (Y): HA 4.883 4.883 4.832 0.051 RESID 350 (Y): C 177.029 177.029 176.084 0.945 RESID 350 (Y): CA 58.741 58.741 56.052 2.689 RESID 350 (Y): CB 37.642 37.642 36.569 1.073 RESID 350 (Y): H 8.291 8.291 7.291 1.000 RESID 351 (E): N 120.803 120.803 121.982 -1.179 RESID 351 (E): HA 4.466 4.466 4.215 0.251 RESID 351 (E): C 176.324 176.324 178.256 -1.932 RESID 351 (E): CA 59.132 59.132 59.539 -0.407 RESID 351 (E): CB 29.864 29.864 28.988 0.876 RESID 351 (E): H 7.513 7.513 8.013 -0.500 RESID 352 (N): N 114.531 114.531 115.829 -1.298 RESID 352 (N): HA 4.492 4.492 4.592 -0.100 RESID 352 (N): C 174.497 174.497 175.587 -1.090 RESID 352 (N): CA 54.122 54.122 53.640 0.482 RESID 352 (N): CB 36.935 36.935 38.697 -1.762 RESID 352 (N): H 8.649 8.649 8.572 0.077 RESID 353 (F): N 115.501 115.501 116.386 -0.885 RESID 353 (F): HA 4.751 4.751 4.564 0.187 RESID 353 (F): C 176.442 176.442 175.162 1.280 RESID 353 (F): CB 41.502 41.502 41.622 -0.120 RESID 353 (F): H 8.555 8.555 7.907 0.648 RESID 354 (I): N 120.734 120.734 117.851 2.883 RESID 354 (I): HA 5.059 5.059 4.985 0.074 RESID 354 (I): C 179.332 179.332 173.084 6.248 RESID 354 (I): CA 59.831 59.831 60.382 -0.551 RESID 354 (I): CB 40.623 40.623 42.033 -1.410 RESID 354 (I): H 8.428 8.428 8.813 -0.385 RESID 355 (R): N 121.187 121.187 122.764 -1.577 RESID 355 (R): HA 4.904 4.904 4.902 0.002 RESID 355 (R): C 175.152 175.152 174.234 0.918 RESID 355 (R): CA 54.529 54.529 54.510 0.019 RESID 355 (R): CB 33.599 33.599 33.847 -0.248 RESID 355 (R): H 8.671 8.671 9.034 -0.363 RESID 356 (W): N 122.024 122.024 123.059 -1.035 RESID 356 (W): HA 4.884 4.884 4.684 0.200 RESID 356 (W): C 176.642 176.642 176.653 -0.011 RESID 356 (W): CA 57.960 57.960 58.221 -0.261 RESID 356 (W): CB 30.634 30.634 29.822 0.812 RESID 356 (W): H 9.159 9.159 8.792 0.367 RESID 357 (E): N 125.331 125.331 123.268 2.063 RESID 357 (E): HA 4.681 4.681 4.543 0.138 RESID 357 (E): C 176.775 176.775 176.695 0.080 RESID 357 (E): CA 56.990 56.990 57.772 -0.782 RESID 357 (E): CB 31.579 31.579 31.340 0.239 RESID 357 (E): H 9.504 9.504 8.946 0.558 RESID 358 (D): N 116.213 116.213 121.584 -5.371 RESID 358 (D): HA 4.771 4.771 5.011 -0.240 RESID 358 (D): C 176.167 176.167 175.363 0.804 RESID 358 (D): CA 53.541 53.541 53.924 -0.383 RESID 358 (D): CB 41.932 41.932 42.042 -0.110 RESID 358 (D): H 7.846 7.846 8.645 -0.799 RESID 359 (K): N 127.762 127.762 125.133 2.629 RESID 359 (K): HA 3.157 3.157 3.112 0.045 RESID 359 (K): C 178.776 178.776 177.881 0.895 RESID 359 (K): CA 60.229 60.229 59.612 0.617 RESID 359 (K): CB 32.734 32.734 32.092 0.642 RESID 359 (K): H 9.216 9.216 8.650 0.566 RESID 360 (E): N 119.601 119.601 118.064 1.537 RESID 360 (E): HA 3.925 3.925 3.965 -0.040 RESID 360 (E): C 178.684 178.684 177.872 0.812 RESID 360 (E): CA 59.570 59.570 58.685 0.885 RESID 360 (E): CB 29.177 29.177 29.194 -0.017 RESID 360 (E): H 8.340 8.340 8.539 -0.199 RESID 361 (S): N 113.301 113.301 113.484 -0.183 RESID 361 (S): HA 4.494 4.494 4.390 0.104 RESID 361 (S): C 172.357 172.357 173.675 -1.318 RESID 361 (S): CA 58.807 58.807 59.078 -0.271 RESID 361 (S): CB 63.768 63.768 63.332 0.436 RESID 361 (S): H 7.463 7.463 8.241 -0.778 RESID 362 (K): N 115.170 115.170 114.150 1.020 RESID 362 (K): HA 3.910 3.910 4.397 -0.487 RESID 362 (K): C 175.500 175.500 175.422 0.078 RESID 362 (K): CA 57.630 57.630 57.059 0.571 RESID 362 (K): CB 29.801 29.801 30.288 -0.487 RESID 362 (K): H 7.752 7.752 7.377 0.375 RESID 363 (I): N 118.274 118.274 121.008 -2.734 RESID 363 (I): HA 5.375 5.375 5.042 0.333 RESID 363 (I): C 177.068 177.068 175.769 1.299 RESID 363 (I): CA 60.428 60.428 60.359 0.069 RESID 363 (I): CB 40.206 40.206 37.778 2.428 RESID 363 (I): H 8.262 8.262 8.186 0.076 RESID 364 (F): N 128.285 128.285 126.758 1.527 RESID 364 (F): HA 5.566 5.566 5.208 0.358 RESID 364 (F): C 179.560 179.560 172.938 6.622 RESID 364 (F): CA 55.080 55.080 55.160 -0.080 RESID 364 (F): CB 44.097 44.097 42.677 1.420 RESID 364 (F): H 9.936 9.936 9.230 0.706 RESID 365 (R): N 120.953 120.953 123.347 -2.394 RESID 365 (R): HA 5.484 5.484 4.599 0.885 RESID 365 (R): C 176.522 176.522 174.564 1.958 RESID 365 (R): CA 53.584 53.584 53.493 0.091 RESID 365 (R): CB 36.439 36.439 33.834 2.606 RESID 365 (R): H 9.430 9.430 9.117 0.313 RESID 366 (I): N 125.455 125.455 128.045 -2.590 RESID 366 (I): HA 4.201 4.201 4.017 0.184 RESID 366 (I): C 173.923 173.923 175.054 -1.131 RESID 366 (I): CA 63.110 63.110 62.249 0.861 RESID 366 (I): CB 37.964 37.964 37.706 0.258 RESID 366 (I): H 8.639 8.639 8.217 0.422 RESID 367 (V): N 129.251 129.251 127.718 1.533 RESID 367 (V): HA 3.674 3.674 3.926 -0.252 RESID 367 (V): C 175.948 175.948 176.171 -0.223 RESID 367 (V): CA 64.171 64.171 64.454 -0.283 RESID 367 (V): CB 32.870 32.870 32.219 0.651 RESID 367 (V): H 7.839 7.839 8.696 -0.857 RESID 368 (D): N 114.991 114.991 120.235 -5.244 RESID 368 (D): HA 5.213 5.213 5.003 0.210 RESID 368 (D): CA 50.242 50.242 50.608 -0.366 RESID 368 (D): CB 42.169 42.169 42.128 0.041 RESID 368 (D): H 7.279 7.279 7.924 -0.645 RESID 369 (P): HA 3.794 3.794 4.409 -0.615 RESID 369 (P): C 178.037 178.037 178.489 -0.452 RESID 369 (P): CA 65.619 65.619 65.491 0.128 RESID 369 (P): CB 31.057 31.057 32.123 -1.066 RESID 370 (N): N 115.439 115.439 116.692 -1.253 RESID 370 (N): HA 4.596 4.596 4.682 -0.086 RESID 370 (N): C 178.570 178.570 178.002 0.568 RESID 370 (N): CA 56.501 56.501 55.929 0.571 RESID 370 (N): CB 38.012 38.012 38.017 -0.005 RESID 370 (N): H 8.121 8.121 8.229 -0.108 RESID 371 (G): N 111.317 111.317 108.822 2.495 RESID 371 (G): C 176.090 176.090 176.620 -0.530 RESID 371 (G): CA 47.932 47.932 47.071 0.861 RESID 371 (G): H 8.622 8.622 9.255 -0.633 RESID 372 (L): N 122.892 122.892 123.668 -0.776 RESID 372 (L): HA 4.031 4.031 4.332 -0.301 RESID 372 (L): C 177.766 177.766 178.876 -1.110 RESID 372 (L): CA 57.830 57.830 57.756 0.074 RESID 372 (L): CB 42.132 42.132 41.288 0.843 RESID 372 (L): H 8.881 8.881 8.643 0.238 RESID 373 (A): N 120.112 120.112 121.845 -1.733 RESID 373 (A): HA 4.458 4.458 4.166 0.292 RESID 373 (A): C 179.093 179.093 179.970 -0.877 RESID 373 (A): CA 55.451 55.451 55.216 0.235 RESID 373 (A): CB 18.324 18.324 18.486 -0.162 RESID 373 (A): H 8.072 8.072 8.573 -0.501 RESID 374 (R): N 117.916 117.916 118.691 -0.775 RESID 374 (R): HA 4.093 4.093 4.128 -0.035 RESID 374 (R): C 179.473 179.473 179.124 0.349 RESID 374 (R): CA 59.372 59.372 58.757 0.615 RESID 374 (R): CB 30.114 30.114 29.822 0.292 RESID 374 (R): H 7.769 7.769 8.155 -0.386 RESID 375 (L): N 121.489 121.489 120.443 1.046 RESID 375 (L): HA 4.007 4.007 4.103 -0.096 RESID 375 (L): C 180.049 180.049 179.363 0.686 RESID 375 (L): CA 58.390 58.390 58.169 0.221 RESID 375 (L): CB 41.552 41.552 41.728 -0.176 RESID 375 (L): H 7.903 7.903 8.489 -0.586 RESID 376 (W): N 121.466 121.466 121.340 0.126 RESID 376 (W): HA 4.089 4.089 3.870 0.219 RESID 376 (W): C 177.939 177.939 178.440 -0.501 RESID 376 (W): CA 60.022 60.022 60.957 -0.935 RESID 376 (W): CB 28.817 28.817 29.034 -0.217 RESID 376 (W): H 8.633 8.633 8.891 -0.258 RESID 377 (G): N 105.142 105.142 106.124 -0.982 RESID 377 (G): C 176.128 176.128 175.654 0.474 RESID 377 (G): CA 48.035 48.035 47.130 0.905 RESID 377 (G): H 8.828 8.828 8.950 -0.122 RESID 378 (N): N 120.327 120.327 121.275 -0.948 RESID 378 (N): HA 4.402 4.402 4.336 0.066 RESID 378 (N): C 178.625 178.625 177.721 0.904 RESID 378 (N): CA 56.231 56.231 55.916 0.315 RESID 378 (N): CB 38.132 38.132 38.315 -0.183 RESID 378 (N): H 8.212 8.212 8.237 -0.025 RESID 379 (H): N 121.871 121.871 119.980 1.891 RESID 379 (H): HA 4.205 4.205 4.297 -0.092 RESID 379 (H): C 176.086 176.086 176.517 -0.431 RESID 379 (H): CA 59.390 59.390 58.374 1.016 RESID 379 (H): CB 29.564 29.564 29.569 -0.005 RESID 379 (H): H 8.094 8.094 7.582 0.512 RESID 380 (K): N 115.181 115.181 117.370 -2.189 RESID 380 (K): HA 3.911 3.911 4.120 -0.209 RESID 380 (K): C 175.348 175.348 175.199 0.149 RESID 380 (K): CA 53.632 53.632 54.602 -0.970 RESID 380 (K): CB 30.742 30.742 30.680 0.062 RESID 380 (K): H 7.482 7.482 7.538 -0.056 RESID 381 (N): N 116.362 116.362 113.532 2.830 RESID 381 (N): HA 4.259 4.259 4.132 0.127 RESID 381 (N): C 174.400 174.400 174.360 0.040 RESID 381 (N): CA 54.312 54.312 54.275 0.037 RESID 381 (N): CB 37.272 37.272 36.690 0.582 RESID 381 (N): H 7.753 7.753 7.559 0.194 RESID 382 (R): N 117.723 117.723 119.158 -1.435 RESID 382 (R): HA 4.658 4.658 4.691 -0.033 RESID 382 (R): C 176.209 176.209 175.326 0.883 RESID 382 (R): CA 53.668 53.668 54.070 -0.402 RESID 382 (R): CB 32.212 32.212 33.054 -0.842 RESID 382 (R): H 8.476 8.476 8.258 0.218 RESID 383 (T): N 114.109 114.109 112.552 1.557 RESID 383 (T): HA 4.221 4.221 4.552 -0.331 RESID 383 (T): C 174.644 174.644 173.928 0.716 RESID 383 (T): CA 62.187 62.187 60.033 2.154 RESID 383 (T): CB 69.710 69.710 71.245 -1.535 RESID 383 (T): H 8.333 8.333 8.306 0.027 RESID 384 (N): N 118.768 118.768 114.403 4.365 RESID 384 (N): HA 4.609 4.609 4.316 0.293 RESID 384 (N): C 174.975 174.975 174.204 0.771 RESID 384 (N): CA 53.193 53.193 53.669 -0.476 RESID 384 (N): CB 37.632 37.632 37.615 0.017 RESID 384 (N): H 8.521 8.521 8.550 -0.029 RESID 385 (M): N 119.621 119.621 118.712 0.909 RESID 385 (M): HA 4.566 4.566 4.563 0.003 RESID 385 (M): C 175.078 175.078 175.183 -0.105 RESID 385 (M): CA 55.298 55.298 55.760 -0.462 RESID 385 (M): CB 31.244 31.244 34.650 -3.406 RESID 385 (M): H 8.162 8.162 7.740 0.422 RESID 386 (T): N 113.114 113.114 118.433 -5.319 RESID 386 (T): HA 4.824 4.824 4.938 -0.114 RESID 386 (T): C 175.549 175.549 174.397 1.152 RESID 386 (T): CA 59.060 59.060 61.026 -1.966 RESID 386 (T): CB 72.290 72.290 71.989 0.301 RESID 386 (T): H 7.031 7.031 8.010 -0.979 RESID 387 (Y): N 123.401 123.401 125.186 -1.785 RESID 387 (Y): HA 4.134 4.134 4.097 0.037 RESID 387 (Y): C 177.304 177.304 177.238 0.066 RESID 387 (Y): CA 62.300 62.300 63.089 -0.789 RESID 387 (Y): CB 37.359 37.359 38.945 -1.586 RESID 387 (Y): H 9.691 9.691 9.229 0.462 RESID 388 (E): N 120.999 120.999 118.853 2.146 RESID 388 (E): HA 3.823 3.823 3.957 -0.134 RESID 388 (E): C 179.213 179.213 179.212 0.001 RESID 388 (E): CA 60.477 60.477 59.855 0.622 RESID 388 (E): CB 28.895 28.895 28.869 0.026 RESID 388 (E): H 8.838 8.838 8.973 -0.135 RESID 389 (K): N 118.962 118.962 117.827 1.135 RESID 389 (K): HA 3.939 3.939 4.094 -0.155 RESID 389 (K): C 178.797 178.797 178.640 0.157 RESID 389 (K): CA 60.065 60.065 59.151 0.914 RESID 389 (K): CB 33.378 33.378 32.212 1.166 RESID 389 (K): H 7.506 7.506 7.588 -0.082 RESID 390 (M): N 120.087 120.087 118.706 1.381 RESID 390 (M): HA 3.869 3.869 4.390 -0.521 RESID 390 (M): C 178.146 178.146 177.353 0.793 RESID 390 (M): CA 59.776 59.776 58.123 1.653 RESID 390 (M): CB 33.462 33.462 33.370 0.092 RESID 390 (M): H 8.051 8.051 7.946 0.105 RESID 391 (S): N 114.537 114.537 115.654 -1.117 RESID 391 (S): HA 3.786 3.786 3.869 -0.083 RESID 391 (S): C 176.380 176.380 176.431 -0.051 RESID 391 (S): CA 61.600 61.600 61.327 0.273 RESID 391 (S): CB 62.251 62.251 62.346 -0.095 RESID 391 (S): H 8.853 8.853 8.577 0.276 RESID 392 (R): N 122.214 122.214 121.389 0.825 RESID 392 (R): HA 3.928 3.928 4.016 -0.088 RESID 392 (R): C 178.732 178.732 178.289 0.443 RESID 392 (R): CA 59.490 59.490 58.485 1.005 RESID 392 (R): CB 30.207 30.207 29.411 0.796 RESID 392 (R): H 7.471 7.471 7.535 -0.064 RESID 393 (A): N 121.091 121.091 121.194 -0.103 RESID 393 (A): HA 4.162 4.162 4.184 -0.022 RESID 393 (A): C 179.699 179.699 178.892 0.807 RESID 393 (A): CA 54.722 54.722 54.396 0.326 RESID 393 (A): CB 18.154 18.154 18.287 -0.133 RESID 393 (A): H 7.376 7.376 7.391 -0.015 RESID 394 (L): N 117.568 117.568 118.202 -0.634 RESID 394 (L): HA 3.777 3.777 3.015 0.762 RESID 394 (L): C 178.085 178.085 178.202 -0.117 RESID 394 (L): CA 58.075 58.075 56.598 1.477 RESID 394 (L): CB 41.052 41.052 41.131 -0.079 RESID 394 (L): H 7.853 7.853 6.910 0.943 RESID 395 (R): N 116.111 116.111 118.353 -2.242 RESID 395 (R): HA 3.529 3.529 3.791 -0.262 RESID 395 (R): C 179.519 179.519 178.510 1.009 RESID 395 (R): CA 59.133 59.133 58.559 0.574 RESID 395 (R): CB 30.004 30.004 29.388 0.616 RESID 395 (R): H 7.521 7.521 7.876 -0.355 RESID 396 (H): N 118.081 118.081 117.501 0.580 RESID 396 (H): HA 4.436 4.436 4.443 -0.007 RESID 396 (H): C 177.826 177.826 177.801 0.025 RESID 396 (H): CA 59.063 59.063 59.800 -0.737 RESID 396 (H): CB 30.154 30.154 29.919 0.235 RESID 396 (H): H 7.241 7.241 7.560 -0.319 RESID 397 (Y): N 116.301 116.301 119.240 -2.939 RESID 397 (Y): HA 4.128 4.128 4.271 -0.143 RESID 397 (Y): C 179.075 179.075 178.110 0.965 RESID 397 (Y): CA 61.525 61.525 59.360 2.165 RESID 397 (Y): CB 37.522 37.522 36.589 0.933 RESID 397 (Y): H 7.532 7.532 7.432 0.100 RESID 398 (Y): N 121.389 121.389 117.688 3.701 RESID 398 (Y): HA 5.474 5.474 4.646 0.828 RESID 398 (Y): C 172.285 172.285 178.062 -5.777 RESID 398 (Y): CA 57.651 57.651 59.400 -1.749 RESID 398 (Y): CB 37.055 37.055 37.614 -0.559 RESID 398 (Y): H 8.061 8.061 7.438 0.623 RESID 399 (K): N 121.098 121.098 118.120 2.978 RESID 399 (K): HA 4.125 4.125 4.287 -0.162 RESID 399 (K): C 178.122 178.122 178.203 -0.081 RESID 399 (K): CA 58.801 58.801 56.583 2.218 RESID 399 (K): CB 32.242 32.242 32.421 -0.179 RESID 399 (K): H 7.799 7.799 7.748 0.051 RESID 400 (L): N 116.117 116.117 118.353 -2.236 RESID 400 (L): HA 4.312 4.312 4.334 -0.022 RESID 400 (L): C 175.903 175.903 176.099 -0.196 RESID 400 (L): CA 54.642 54.642 55.344 -0.702 RESID 400 (L): CB 42.796 42.796 42.130 0.666 RESID 400 (L): H 7.257 7.257 8.213 -0.956 RESID 401 (N): N 115.181 115.181 112.182 2.999 RESID 401 (N): HA 4.368 4.368 4.379 -0.011 RESID 401 (N): C 173.597 173.597 175.695 -2.098 RESID 401 (N): CA 54.622 54.622 54.214 0.408 RESID 401 (N): CB 37.252 37.252 35.904 1.348 RESID 401 (N): H 8.061 8.061 8.209 -0.148 RESID 402 (I): N 114.031 114.031 117.186 -3.155 RESID 402 (I): HA 4.128 4.128 3.932 0.196 RESID 402 (I): C 176.467 176.467 175.419 1.048 RESID 402 (I): CA 63.720 63.720 64.178 -0.458 RESID 402 (I): CB 40.491 40.491 39.010 1.481 RESID 402 (I): H 8.104 8.104 8.224 -0.120 RESID 403 (I): N 116.973 116.973 116.707 0.266 RESID 403 (I): HA 5.014 5.014 5.224 -0.210 RESID 403 (I): C 174.039 174.039 173.943 0.096 RESID 403 (I): CA 59.357 59.357 59.472 -0.115 RESID 403 (I): CB 43.362 43.362 41.983 1.379 RESID 403 (I): H 7.099 7.099 7.404 -0.305 RESID 404 (R): N 123.639 123.639 124.545 -0.906 RESID 404 (R): HA 4.771 4.771 4.916 -0.145 RESID 404 (R): C 174.917 174.917 174.401 0.516 RESID 404 (R): CA 54.261 54.261 54.175 0.086 RESID 404 (R): CB 34.689 34.689 33.390 1.299 RESID 404 (R): H 8.983 8.983 8.516 0.467 RESID 405 (K): N 125.665 125.665 122.281 3.384 RESID 405 (K): HA 4.071 4.071 4.613 -0.542 RESID 405 (K): C 176.525 176.525 176.177 0.348 RESID 405 (K): CA 56.470 56.470 56.184 0.286 RESID 405 (K): CB 32.649 32.649 33.007 -0.358 RESID 405 (K): H 8.263 8.263 8.473 -0.210 RESID 406 (E): N 128.072 128.072 125.182 2.890 RESID 406 (E): HA 4.432 4.432 4.344 0.088 RESID 406 (E): CA 53.747 53.747 54.977 -1.230 RESID 406 (E): CB 29.914 29.914 29.452 0.462 RESID 406 (E): H 8.024 8.024 8.913 -0.889 RESID 407 (P): HA 4.282 4.282 4.209 0.073 RESID 407 (P): C 177.719 177.719 177.720 -0.001 RESID 407 (P): CA 63.407 63.407 64.477 -1.070 RESID 407 (P): CB 32.184 32.184 31.201 0.983 RESID 408 (G): N 109.716 109.716 112.166 -2.450 RESID 408 (G): C 174.053 174.053 174.274 -0.221 RESID 408 (G): CA 45.519 45.519 44.870 0.649 RESID 408 (G): H 8.531 8.531 8.683 -0.152 RESID 409 (Q): N 116.964 116.964 119.487 -2.523 RESID 409 (Q): HA 4.488 4.488 4.579 -0.091 RESID 409 (Q): C 175.390 175.390 175.239 0.151 RESID 409 (Q): CA 54.359 54.359 54.583 -0.224 RESID 409 (Q): CB 31.202 31.202 30.573 0.629 RESID 409 (Q): H 7.559 7.559 7.842 -0.283 RESID 410 (R): N 120.457 120.457 120.293 0.164 RESID 410 (R): HA 4.262 4.262 4.304 -0.042 RESID 410 (R): C 176.270 176.270 176.776 -0.506 RESID 410 (R): CA 56.821 56.821 55.967 0.854 RESID 410 (R): CB 31.502 31.502 29.878 1.624 RESID 410 (R): H 8.251 8.251 8.453 -0.202 RESID 411 (L): N 119.348 119.348 121.955 -2.607 RESID 411 (L): HA 4.023 4.023 4.422 -0.399 RESID 411 (L): C 173.279 173.279 175.968 -2.689 RESID 411 (L): CA 55.030 55.030 54.154 0.876 RESID 411 (L): CB 40.335 40.335 40.564 -0.229 RESID 411 (L): H 8.435 8.435 8.244 0.191 RESID 412 (L): N 119.070 119.070 121.000 -1.930 RESID 412 (L): HA 5.013 5.013 4.335 0.678 RESID 412 (L): C 175.361 175.361 175.787 -0.426 RESID 412 (L): CA 53.212 53.212 54.058 -0.846 RESID 412 (L): CB 45.471 45.471 41.669 3.801 RESID 412 (L): H 6.751 6.751 7.359 -0.608 RESID 413 (F): N 122.184 122.184 124.179 -1.995 RESID 413 (F): HA 4.865 4.865 5.490 -0.625 RESID 413 (F): C 172.849 172.849 174.636 -1.787 RESID 413 (F): CA 55.921 55.921 54.329 1.592 RESID 413 (F): CB 44.569 44.569 42.685 1.884 RESID 413 (F): H 8.661 8.661 8.989 -0.328 RESID 414 (R): N 119.461 119.461 120.030 -0.569 RESID 414 (R): HA 5.581 5.581 5.316 0.265 RESID 414 (R): C 177.641 177.641 175.001 2.640 RESID 414 (R): CA 54.239 54.239 55.144 -0.905 RESID 414 (R): CB 36.198 36.198 33.970 2.228 RESID 414 (R): H 9.098 9.098 9.014 0.084 RESID 415 (F): N 124.274 124.274 128.356 -4.082 RESID 415 (F): HA 5.027 5.027 5.160 -0.133 RESID 415 (F): C 176.117 176.117 176.781 -0.664 RESID 415 (F): CA 59.657 59.657 58.321 1.336 RESID 415 (F): CB 40.819 40.819 38.561 2.258 RESID 415 (F): H 8.928 8.928 9.861 -0.933 RESID 416 (M): N 121.081 121.081 123.030 -1.949 RESID 416 (M): HA 4.656 4.656 4.272 0.384 RESID 416 (M): C 176.444 176.444 176.369 0.075 RESID 416 (M): CA 54.681 54.681 57.593 -2.912 RESID 416 (M): CB 31.698 31.698 32.176 -0.478 RESID 416 (M): H 8.676 8.676 8.481 0.195 RESID 417 (K): N 117.772 117.772 113.933 3.839 RESID 417 (K): HA 4.899 4.899 4.713 0.186 RESID 417 (K): C 175.621 175.621 175.923 -0.302 RESID 417 (K): CA 54.522 54.522 54.767 -0.245 RESID 417 (K): CB 37.905 37.905 35.728 2.177 RESID 417 (K): H 7.624 7.624 7.375 0.249 RESID 418 (T): N 112.426 112.426 110.167 2.259 RESID 418 (T): HA 4.372 4.372 4.332 0.040 RESID 418 (T): CA 59.786 59.786 58.097 1.689 RESID 418 (T): CB 68.040 68.040 68.624 -0.584 RESID 418 (T): H 8.787 8.787 9.152 -0.365 RESID 419 (P): HA 3.654 3.654 3.137 0.517 RESID 419 (P): C 177.412 177.412 178.345 -0.933 RESID 419 (P): CA 65.712 65.712 66.042 -0.330 RESID 419 (P): CB 31.762 31.762 31.636 0.126 RESID 420 (D): N 114.221 114.221 115.115 -0.894 RESID 420 (D): HA 4.224 4.224 4.331 -0.107 RESID 420 (D): C 178.341 178.341 177.646 0.695 RESID 420 (D): CA 56.657 56.657 56.376 0.281 RESID 420 (D): CB 40.642 40.642 40.535 0.107 RESID 420 (D): H 7.958 7.958 8.498 -0.540 RESID 421 (E): N 119.443 119.443 118.076 1.367 RESID 421 (E): HA 4.006 4.006 4.070 -0.064 RESID 421 (E): C 179.238 179.238 178.917 0.321 RESID 421 (E): CA 58.458 58.458 58.562 -0.104 RESID 421 (E): CB 30.774 30.774 30.020 0.754 RESID 421 (E): H 7.628 7.628 7.541 0.087 RESID 422 (I): N 120.617 120.617 120.130 0.487 RESID 422 (I): HA 3.589 3.589 3.566 0.023 RESID 422 (I): C 178.124 178.124 176.598 1.526 RESID 422 (I): CA 63.878 63.878 64.144 -0.266 RESID 422 (I): CB 38.142 38.142 37.513 0.629 RESID 422 (I): H 7.896 7.896 7.528 0.368 RESID 423 (M): N 117.857 117.857 116.043 1.814 RESID 423 (M): HA 4.365 4.365 4.276 0.089 RESID 423 (M): C 177.009 177.009 176.875 0.134 RESID 423 (M): CA 56.527 56.527 56.680 -0.153 RESID 423 (M): CB 32.617 32.617 31.592 1.025 RESID 423 (M): H 8.161 8.161 7.662 0.499 RESID 424 (S): N 114.591 114.591 114.218 0.373 RESID 424 (S): HA 4.406 4.406 4.258 0.148 RESID 424 (S): C 175.262 175.262 175.035 0.227 RESID 424 (S): CA 59.482 59.482 59.047 0.435 RESID 424 (S): CB 63.466 63.466 63.150 0.316 RESID 424 (S): H 7.744 7.744 7.551 0.193 RESID 425 (G): N 109.590 109.590 107.863 1.727 RESID 425 (G): C 174.197 174.197 176.083 -1.886 RESID 425 (G): CA 45.122 45.122 44.970 0.152 RESID 425 (G): H 7.970 7.970 7.491 0.479 RESID 426 (R): N 119.792 119.792 120.296 -0.504 RESID 426 (R): HA 4.567 4.567 4.403 0.164 RESID 426 (R): C 177.866 177.866 177.532 0.334 RESID 426 (R): CA 55.757 55.757 56.867 -1.110 RESID 426 (R): CB 30.059 30.059 29.842 0.217 RESID 426 (R): H 8.144 8.144 7.683 0.461 RESID 427 (T): N 114.770 114.770 111.229 3.541 RESID 427 (T): HA 4.221 4.221 4.309 -0.088 RESID 427 (T): C 175.449 175.449 174.907 0.542 RESID 427 (T): CA 63.411 63.411 64.855 -1.444 RESID 427 (T): CB 69.080 69.080 68.218 0.862 RESID 427 (T): H 8.427 8.427 8.052 0.375 RESID 428 (D): N 122.017 122.017 121.899 0.118 RESID 428 (D): HA 4.404 4.404 4.353 0.051 RESID 428 (D): C 178.042 178.042 178.054 -0.012 RESID 428 (D): CA 56.438 56.438 57.576 -1.138 RESID 428 (D): CB 40.012 40.012 39.730 0.282 RESID 428 (D): H 8.659 8.659 7.839 0.820 RESID 429 (R): N 120.083 120.083 120.031 0.052 RESID 429 (R): HA 4.190 4.190 4.128 0.062 RESID 429 (R): C 178.236 178.236 178.397 -0.161 RESID 429 (R): CA 58.307 58.307 58.701 -0.394 RESID 429 (R): CB 30.073 30.073 30.047 0.027 RESID 429 (R): H 8.011 8.011 7.964 0.047 RESID 430 (L): N 119.784 119.784 121.166 -1.382 RESID 430 (L): HA 4.048 4.048 4.076 -0.028 RESID 430 (L): C 178.209 178.209 178.705 -0.496 RESID 430 (L): CA 57.535 57.535 58.137 -0.602 RESID 430 (L): CB 42.218 42.218 41.847 0.371 RESID 430 (L): H 7.667 7.667 7.715 -0.048 RESID 431 (E): N 119.434 119.434 118.443 0.991 RESID 431 (E): HA 3.962 3.962 3.954 0.008 RESID 431 (E): C 178.773 178.773 178.989 -0.216 RESID 431 (E): CA 59.470 59.470 59.592 -0.122 RESID 431 (E): CB 29.667 29.667 29.247 0.420 RESID 431 (E): H 8.339 8.339 8.799 -0.460 RESID 432 (H): N 118.026 118.026 118.851 -0.825 RESID 432 (H): HA 4.463 4.463 4.373 0.090 RESID 432 (H): C 177.322 177.322 177.873 -0.551 RESID 432 (H): CA 58.432 58.432 58.586 -0.154 RESID 432 (H): CB 29.237 29.237 30.480 -1.243 RESID 432 (H): H 7.995 7.995 7.715 0.280 RESID 433 (L): N 120.785 120.785 120.538 0.247 RESID 433 (L): HA 3.971 3.971 4.142 -0.171 RESID 433 (L): C 179.014 179.014 178.515 0.499 RESID 433 (L): CA 57.570 57.570 57.462 0.108 RESID 433 (L): CB 41.606 41.606 41.481 0.125 RESID 433 (L): H 8.077 8.077 8.355 -0.278 RESID 434 (E): N 119.107 119.107 118.472 0.635 RESID 434 (E): HA 4.025 4.025 3.996 0.029 RESID 434 (E): C 178.187 178.187 178.795 -0.608 RESID 434 (E): CA 60.221 60.221 60.026 0.195 RESID 434 (E): CB 30.104 30.104 29.743 0.361 RESID 434 (E): H 8.443 8.443 8.865 -0.422 RESID 435 (S): N 114.129 114.129 112.423 1.706 RESID 435 (S): HA 4.204 4.204 4.137 0.067 RESID 435 (S): C 175.924 175.924 175.831 0.093 RESID 435 (S): CA 61.303 61.303 61.275 0.028 RESID 435 (S): CB 63.070 63.070 62.825 0.245 RESID 435 (S): H 8.041 8.041 8.110 -0.069 RESID 436 (Q): N 120.201 120.201 120.718 -0.517 RESID 436 (Q): HA 4.124 4.124 4.271 -0.147 RESID 436 (Q): C 178.242 178.242 178.392 -0.150 RESID 436 (Q): CA 58.242 58.242 57.996 0.246 RESID 436 (Q): CB 29.001 29.001 29.259 -0.258 RESID 436 (Q): H 7.823 7.823 7.816 0.007 RESID 437 (V): N 117.503 117.503 120.218 -2.715 RESID 437 (V): HA 3.955 3.955 4.057 -0.102 RESID 437 (V): C 177.462 177.462 176.661 0.801 RESID 437 (V): CA 64.414 64.414 65.217 -0.803 RESID 437 (V): CB 32.192 32.192 32.067 0.125 RESID 437 (V): H 7.711 7.711 8.428 -0.717 RESID 438 (L): HA 4.072 4.072 4.221 -0.149 RESID 438 (L): C 177.614 177.614 176.721 0.893 RESID 438 (L): CA 56.521 56.521 55.176 1.345 RESID 438 (L): CB 42.149 42.149 41.334 0.815 RESID 439 (D): N 118.500 118.500 117.744 0.756 RESID 439 (D): HA 4.685 4.685 4.723 -0.038 RESID 439 (D): C 176.372 176.372 177.025 -0.653 RESID 439 (D): CA 54.653 54.653 54.060 0.593 RESID 439 (D): CB 41.425 41.425 42.456 -1.031 RESID 439 (D): H 7.872 7.872 7.865 0.007 RESID 440 (E): N 120.701 120.701 118.573 2.128 RESID 440 (E): HA 4.188 4.188 4.069 0.119 RESID 440 (E): C 176.739 176.739 176.869 -0.130 RESID 440 (E): CA 57.310 57.310 58.524 -1.214 RESID 440 (E): CB 30.091 30.091 30.013 0.078 RESID 440 (E): H 7.929 7.929 8.127 -0.198 RESID 441 (Q): N 120.829 120.829 117.346 3.483 RESID 441 (Q): HA 4.341 4.341 4.397 -0.056 RESID 441 (Q): C 176.214 176.214 175.771 0.443 RESID 441 (Q): CA 56.103 56.103 55.181 0.923 RESID 441 (Q): CB 29.607 29.607 29.083 0.524 RESID 441 (Q): H 8.434 8.434 7.945 0.489 RESID 442 (T): N 114.861 114.861 117.011 -2.150 RESID 442 (T): HA 4.258 4.258 4.214 0.044 RESID 442 (T): C 174.095 174.095 174.613 -0.518 RESID 442 (T): CA 62.140 62.140 63.934 -1.794 RESID 442 (T): CB 69.870 69.870 69.514 0.356 RESID 442 (T): H 8.038 8.038 8.619 -0.581 RESID 443 (Y): N 122.709 122.709 116.147 6.562 RESID 443 (Y): HA 4.552 4.552 4.655 -0.103 RESID 443 (Y): C 175.303 175.303 173.534 1.769 RESID 443 (Y): CA 57.921 57.921 56.870 1.051 RESID 443 (Y): CB 38.982 38.982 39.356 -0.374 RESID 443 (Y): H 8.171 8.171 7.579 0.592 RESID 444 (Q): N 122.768 122.768 122.338 0.430 RESID 444 (Q): HA 4.284 4.284 4.094 0.190 RESID 444 (Q): C 175.372 175.372 174.773 0.599 RESID 444 (Q): CA 55.543 55.543 56.513 -0.970 RESID 444 (Q): CB 29.894 29.894 27.663 2.231 RESID 444 (Q): H 8.202 8.202 8.710 -0.508 RESID 445 (E): N 122.370 122.370 124.322 -1.952 RESID 445 (E): HA 4.225 4.225 4.004 0.221 RESID 445 (E): C 176.058 176.058 175.696 0.362 RESID 445 (E): CA 56.612 56.612 56.089 0.523 RESID 445 (E): CB 30.517 30.517 30.062 0.455 RESID 445 (E): H 8.371 8.371 7.756 0.615 RESID 446 (D): N 121.090 121.090 126.305 -5.215 RESID 446 (D): HA 4.595 4.595 4.725 -0.130 RESID 446 (D): C 175.872 175.872 175.871 0.001 RESID 446 (D): CA 54.382 54.382 54.826 -0.444 RESID 446 (D): CB 41.402 41.402 42.095 -0.693 RESID 446 (D): H 8.336 8.336 8.827 -0.491 RESID 447 (E): N 121.977 121.977 120.242 1.735 RESID 447 (E): HA 4.575 4.575 4.781 -0.206 RESID 447 (E): CA 54.442 54.442 53.166 1.276 RESID 447 (E): CB 30.254 30.254 31.448 -1.194 RESID 447 (E): H 8.194 8.194 8.214 -0.020 RESID 448 (P): HA 4.461 4.461 4.775 -0.314 RESID 448 (P): C 177.160 177.160 176.063 1.097 RESID 448 (P): CA 63.371 63.371 63.676 -0.305 RESID 448 (P): CB 32.302 32.302 31.360 0.942 RESID 449 (T): N 114.788 114.788 117.001 -2.213 RESID 449 (T): HA 4.292 4.292 4.768 -0.476 RESID 449 (T): C 174.664 174.664 172.910 1.754 RESID 449 (T): CA 62.117 62.117 62.157 -0.040 RESID 449 (T): CB 69.861 69.861 70.467 -0.606 RESID 449 (T): H 8.235 8.235 8.390 -0.155 RESID 450 (I): N 123.074 123.074 119.861 3.213 RESID 450 (I): HA 4.169 4.169 4.109 0.060 RESID 450 (I): C 175.683 175.683 176.812 -1.129 RESID 450 (I): CA 60.987 60.987 60.998 -0.011 RESID 450 (I): CB 38.983 38.983 39.102 -0.119 RESID 450 (I): H 8.043 8.043 8.468 -0.425 RESID 451 (A): N 128.011 128.011 122.359 5.652 RESID 451 (A): HA 4.332 4.332 3.817 0.515 RESID 451 (A): C 177.333 177.333 177.358 -0.025 RESID 451 (A): CA 52.364 52.364 54.123 -1.759 RESID 451 (A): CB 19.534 19.534 17.133 2.401 RESID 451 (A): H 8.277 8.277 8.147 0.130 RESID 452 (S): N 116.575 116.575 117.037 -0.462 RESID 452 (S): HA 4.672 4.672 4.716 -0.044 RESID 452 (S): CA 56.230 56.230 55.175 1.055 RESID 452 (S): CB 63.460 63.460 64.194 -0.734 RESID 452 (S): H 8.161 8.161 7.881 0.280 RESID 453 (P): HA 4.395 4.395 4.130 0.265 RESID 453 (P): C 176.993 176.993 175.423 1.570 RESID 453 (P): CA 63.303 63.303 63.526 -0.223 RESID 453 (P): CB 32.149 32.149 31.499 0.650 RESID 454 (V): N 119.733 119.733 122.660 -2.927 RESID 454 (V): HA 4.010 4.010 4.086 -0.076 RESID 454 (V): CA 62.674 62.674 61.101 1.573 RESID 454 (V): CB 32.669 32.669 32.762 -0.093 RESID 454 (V): H 8.058 8.058 7.803 0.255 RESID 455 (G): N 111.901 111.901 112.518 -0.617 RESID 455 (G): CA 45.152 45.152 44.991 0.161 RESID 455 (G): H 8.255 8.255 7.885 0.370 RESID 456 (W): N 122.405 122.405 123.402 -0.997 RESID 456 (W): HA 4.929 4.929 5.062 -0.133 RESID 456 (W): CA 55.029 55.029 54.188 0.841 RESID 456 (W): CB 29.383 29.383 29.085 0.298 RESID 456 (W): H 7.906 7.906 8.177 -0.271 RESID 457 (P): HA 4.429 4.429 4.544 -0.115 RESID 457 (P): C 175.951 175.951 176.130 -0.179 RESID 457 (P): CA 63.558 63.558 62.434 1.124 RESID 457 (P): CB 31.932 31.932 32.600 -0.668 N HA C CA CB H RESID 336 (L): 3.732 ----- ----- ----- -0.104 1.172 RESID 337 (L): ----- -0.699 ----- 0.594 -1.634 ----- RESID 338 (W): -1.506 -0.849 ----- 0.943 0.138 -0.321 RESID 339 (D): ----- -0.919 -0.240 -0.925 1.041 ----- RESID 340 (Y): 0.200 -0.151 -0.642 0.451 0.644 0.262 RESID 341 (V): -4.017 -0.561 -0.303 1.230 -0.681 -0.107 RESID 342 (Y): 0.081 -0.288 1.977 1.942 -0.044 0.046 RESID 343 (Q): 2.608 -0.154 1.540 1.274 -0.822 0.396 RESID 344 (L): 1.834 -0.283 0.698 1.177 0.326 0.818 RESID 345 (L): -0.268 -0.479 -0.092 0.242 0.528 -0.005 RESID 346 (S): -0.095 0.052 -1.517 0.071 -0.053 -0.329 RESID 347 (D): 1.551 0.108 -1.036 -0.372 0.327 -0.154 RESID 348 (S): 0.236 -0.009 0.195 0.778 -0.150 -0.094 RESID 349 (R): 0.438 0.239 0.113 -0.307 0.164 0.921 RESID 350 (Y): -0.116 0.051 0.945 2.689 1.073 1.000 RESID 351 (E): -1.179 0.251 -1.932 -0.407 0.876 -0.500 RESID 352 (N): -1.298 -0.100 -1.090 0.482 -1.762 0.077 RESID 353 (F): -0.885 0.187 1.280 ----- -0.120 0.648 RESID 354 (I): 2.883 0.074 6.248 -0.551 -1.410 -0.385 RESID 355 (R): -1.577 0.002 0.918 0.019 -0.248 -0.363 RESID 356 (W): -1.035 0.200 -0.011 -0.261 0.812 0.367 RESID 357 (E): 2.063 0.138 0.080 -0.782 0.239 0.558 RESID 358 (D): -5.371 -0.240 0.804 -0.383 -0.110 -0.799 RESID 359 (K): 2.629 0.045 0.895 0.617 0.642 0.566 RESID 360 (E): 1.537 -0.040 0.812 0.885 -0.017 -0.199 RESID 361 (S): -0.183 0.104 -1.318 -0.271 0.436 -0.778 RESID 362 (K): 1.020 -0.487 0.078 0.571 -0.487 0.375 RESID 363 (I): -2.734 0.333 1.299 0.069 2.428 0.076 RESID 364 (F): 1.527 0.358 6.622 -0.080 1.420 0.706 RESID 365 (R): -2.394 0.885 1.958 0.091 2.606 0.313 RESID 366 (I): -2.590 0.184 -1.131 0.861 0.258 0.422 RESID 367 (V): 1.533 -0.252 -0.223 -0.283 0.651 -0.857 RESID 368 (D): -5.244 0.210 ----- -0.366 0.041 -0.645 RESID 369 (P): ----- -0.615 -0.452 0.128 -1.066 ----- RESID 370 (N): -1.253 -0.086 0.568 0.571 -0.005 -0.108 RESID 371 (G): 2.495 ----- -0.530 0.861 ----- -0.633 RESID 372 (L): -0.776 -0.301 -1.110 0.074 0.843 0.238 RESID 373 (A): -1.733 0.292 -0.877 0.235 -0.162 -0.501 RESID 374 (R): -0.775 -0.035 0.349 0.615 0.292 -0.386 RESID 375 (L): 1.046 -0.096 0.686 0.221 -0.176 -0.586 RESID 376 (W): 0.126 0.219 -0.501 -0.935 -0.217 -0.258 RESID 377 (G): -0.982 ----- 0.474 0.905 ----- -0.122 RESID 378 (N): -0.948 0.066 0.904 0.315 -0.183 -0.025 RESID 379 (H): 1.891 -0.092 -0.431 1.016 -0.005 0.512 RESID 380 (K): -2.189 -0.209 0.149 -0.970 0.062 -0.056 RESID 381 (N): 2.830 0.127 0.040 0.037 0.582 0.194 RESID 382 (R): -1.435 -0.033 0.883 -0.402 -0.842 0.218 RESID 383 (T): 1.557 -0.331 0.716 2.154 -1.535 0.027 RESID 384 (N): 4.365 0.293 0.771 -0.476 0.017 -0.029 RESID 385 (M): 0.909 0.003 -0.105 -0.462 -3.406 0.422 RESID 386 (T): -5.319 -0.114 1.152 -1.966 0.301 -0.979 RESID 387 (Y): -1.785 0.037 0.066 -0.789 -1.586 0.462 RESID 388 (E): 2.146 -0.134 0.001 0.622 0.026 -0.135 RESID 389 (K): 1.135 -0.155 0.157 0.914 1.166 -0.082 RESID 390 (M): 1.381 -0.521 0.793 1.653 0.092 0.105 RESID 391 (S): -1.117 -0.083 -0.051 0.273 -0.095 0.276 RESID 392 (R): 0.825 -0.088 0.443 1.005 0.796 -0.064 RESID 393 (A): -0.103 -0.022 0.807 0.326 -0.133 -0.015 RESID 394 (L): -0.634 0.762 -0.117 1.477 -0.079 0.943 RESID 395 (R): -2.242 -0.262 1.009 0.574 0.616 -0.355 RESID 396 (H): 0.580 -0.007 0.025 -0.737 0.235 -0.319 RESID 397 (Y): -2.939 -0.143 0.965 2.165 0.933 0.100 RESID 398 (Y): 3.701 0.828 -5.777 -1.749 -0.559 0.623 RESID 399 (K): 2.978 -0.162 -0.081 2.218 -0.179 0.051 RESID 400 (L): -2.236 -0.022 -0.196 -0.702 0.666 -0.956 RESID 401 (N): 2.999 -0.011 -2.098 0.408 1.348 -0.148 RESID 402 (I): -3.155 0.196 1.048 -0.458 1.481 -0.120 RESID 403 (I): 0.266 -0.210 0.096 -0.115 1.379 -0.305 RESID 404 (R): -0.906 -0.145 0.516 0.086 1.299 0.467 RESID 405 (K): 3.384 -0.542 0.348 0.286 -0.358 -0.210 RESID 406 (E): 2.890 0.088 ----- -1.230 0.462 -0.889 RESID 407 (P): ----- 0.073 -0.001 -1.070 0.983 ----- RESID 408 (G): -2.450 ----- -0.221 0.649 ----- -0.152 RESID 409 (Q): -2.523 -0.091 0.151 -0.224 0.629 -0.283 RESID 410 (R): 0.164 -0.042 -0.506 0.854 1.624 -0.202 RESID 411 (L): -2.607 -0.399 -2.689 0.876 -0.229 0.191 RESID 412 (L): -1.930 0.678 -0.426 -0.846 3.801 -0.608 RESID 413 (F): -1.995 -0.625 -1.787 1.592 1.884 -0.328 RESID 414 (R): -0.569 0.265 2.640 -0.905 2.228 0.084 RESID 415 (F): -4.082 -0.133 -0.664 1.336 2.258 -0.933 RESID 416 (M): -1.949 0.384 0.075 -2.912 -0.478 0.195 RESID 417 (K): 3.839 0.186 -0.302 -0.245 2.177 0.249 RESID 418 (T): 2.259 0.040 ----- 1.689 -0.584 -0.365 RESID 419 (P): ----- 0.517 -0.933 -0.330 0.126 ----- RESID 420 (D): -0.894 -0.107 0.695 0.281 0.107 -0.540 RESID 421 (E): 1.367 -0.064 0.321 -0.104 0.754 0.087 RESID 422 (I): 0.487 0.023 1.526 -0.266 0.629 0.368 RESID 423 (M): 1.814 0.089 0.134 -0.153 1.025 0.499 RESID 424 (S): 0.373 0.148 0.227 0.435 0.316 0.193 RESID 425 (G): 1.727 ----- -1.886 0.152 ----- 0.479 RESID 426 (R): -0.504 0.164 0.334 -1.110 0.217 0.461 RESID 427 (T): 3.541 -0.088 0.542 -1.444 0.862 0.375 RESID 428 (D): 0.118 0.051 -0.012 -1.138 0.282 0.820 RESID 429 (R): 0.052 0.062 -0.161 -0.394 0.027 0.047 RESID 430 (L): -1.382 -0.028 -0.496 -0.602 0.371 -0.048 RESID 431 (E): 0.991 0.008 -0.216 -0.122 0.420 -0.460 RESID 432 (H): -0.825 0.090 -0.551 -0.154 -1.243 0.280 RESID 433 (L): 0.247 -0.171 0.499 0.108 0.125 -0.278 RESID 434 (E): 0.635 0.029 -0.608 0.195 0.361 -0.422 RESID 435 (S): 1.706 0.067 0.093 0.028 0.245 -0.069 RESID 436 (Q): -0.517 -0.147 -0.150 0.246 -0.258 0.007 RESID 437 (V): -2.715 -0.102 0.801 -0.803 0.125 -0.717 RESID 438 (L): ----- -0.149 0.893 1.345 0.815 ----- RESID 439 (D): 0.756 -0.038 -0.653 0.593 -1.031 0.007 RESID 440 (E): 2.128 0.119 -0.130 -1.214 0.078 -0.198 RESID 441 (Q): 3.483 -0.056 0.443 0.923 0.524 0.489 RESID 442 (T): -2.150 0.044 -0.518 -1.794 0.356 -0.581 RESID 443 (Y): 6.562 -0.103 1.769 1.051 -0.374 0.592 RESID 444 (Q): 0.430 0.190 0.599 -0.970 2.231 -0.508 RESID 445 (E): -1.952 0.221 0.362 0.523 0.455 0.615 RESID 446 (D): -5.215 -0.130 0.001 -0.444 -0.693 -0.491 RESID 447 (E): 1.735 -0.206 ----- 1.276 -1.194 -0.020 RESID 448 (P): ----- -0.314 1.097 -0.305 0.942 ----- RESID 449 (T): -2.213 -0.476 1.754 -0.040 -0.606 -0.155 RESID 450 (I): 3.213 0.060 -1.129 -0.011 -0.119 -0.425 RESID 451 (A): 5.652 0.515 -0.025 -1.759 2.401 0.130 RESID 452 (S): -0.462 -0.044 ----- 1.055 -0.734 0.280 RESID 453 (P): ----- 0.265 1.570 -0.223 0.650 ----- RESID 454 (V): -2.927 -0.076 ----- 1.573 -0.093 0.255 RESID 455 (G): -0.617 ----- ----- 0.161 ----- 0.370 RESID 456 (W): -0.997 -0.133 ----- 0.841 0.298 -0.271 RESID 457 (P): ----- -0.115 -0.179 1.124 -0.668 ----- DATA CS_STAT_INFO N RMS: 2.286 ppm Count: 114 Average Difference: -0.015 +/- 2.296 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 127 Average Difference: 0.018 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.359 ppm Count: 111 Average Difference: -0.179 +/- 1.354 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 121 Average Difference: -0.158 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 117 Average Difference: -0.265 +/- 0.990 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 114 Average Difference: 0.007 +/- 0.457 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 120.189 3.418 RESID 335 (R): HA 4.382 4.382 4.669 -0.287 RESID 335 (R): CA 56.926 56.926 54.483 2.443 RESID 335 (R): H 9.161 9.161 8.066 1.095 RESID 336 (L): N 122.412 122.412 117.287 5.125 RESID 336 (L): CB 42.172 42.172 41.230 0.942 RESID 336 (L): H 8.775 8.775 8.389 0.386 RESID 337 (L): HA 3.669 3.669 4.214 -0.545 RESID 337 (L): CA 59.053 59.053 58.803 0.250 RESID 337 (L): CB 40.447 40.447 41.877 -1.430 RESID 338 (W): N 114.197 114.197 115.569 -1.372 RESID 338 (W): HA 3.747 3.747 4.591 -0.844 RESID 338 (W): CA 60.071 60.071 59.000 1.071 RESID 338 (W): CB 28.481 28.481 28.461 0.020 RESID 338 (W): H 7.595 7.595 7.444 0.151 RESID 339 (D): HA 3.648 3.648 4.630 -0.982 RESID 339 (D): C 177.491 177.491 177.822 -0.331 RESID 339 (D): CA 56.197 56.197 57.079 -0.882 RESID 339 (D): CB 41.702 41.702 40.974 0.728 RESID 340 (Y): N 120.786 120.786 121.969 -1.183 RESID 340 (Y): HA 3.851 3.851 4.027 -0.176 RESID 340 (Y): C 177.016 177.016 177.404 -0.388 RESID 340 (Y): CA 61.921 61.921 61.174 0.747 RESID 340 (Y): CB 39.202 39.202 38.497 0.705 RESID 340 (Y): H 7.929 7.929 7.524 0.405 RESID 341 (V): N 114.828 114.828 118.787 -3.959 RESID 341 (V): HA 2.982 2.982 3.469 -0.487 RESID 341 (V): C 176.795 176.795 177.085 -0.290 RESID 341 (V): CA 66.855 66.855 65.957 0.898 RESID 341 (V): CB 31.152 31.152 31.898 -0.745 RESID 341 (V): H 8.291 8.291 8.322 -0.031 RESID 342 (Y): N 119.177 119.177 119.410 -0.233 RESID 342 (Y): HA 3.617 3.617 3.816 -0.199 RESID 342 (Y): C 178.765 178.765 176.772 1.993 RESID 342 (Y): CA 62.960 62.960 61.020 1.940 RESID 342 (Y): CB 38.232 38.232 38.242 -0.010 RESID 342 (Y): H 7.712 7.712 7.654 0.058 RESID 343 (Q): N 118.873 118.873 118.166 0.707 RESID 343 (Q): HA 3.833 3.833 4.013 -0.180 RESID 343 (Q): C 179.917 179.917 178.574 1.343 RESID 343 (Q): CA 58.821 58.821 58.734 0.087 RESID 343 (Q): CB 27.649 27.649 28.488 -0.839 RESID 343 (Q): H 8.076 8.076 7.534 0.542 RESID 344 (L): N 121.381 121.381 118.460 2.921 RESID 344 (L): HA 3.611 3.611 3.719 -0.108 RESID 344 (L): C 179.861 179.861 178.091 1.770 RESID 344 (L): CA 58.121 58.121 56.808 1.313 RESID 344 (L): CB 41.382 41.382 41.260 0.122 RESID 344 (L): H 7.772 7.772 7.009 0.763 RESID 345 (L): N 116.801 116.801 114.944 1.857 RESID 345 (L): HA 3.513 3.513 3.938 -0.425 RESID 345 (L): C 178.221 178.221 178.173 0.048 RESID 345 (L): CA 56.568 56.568 56.505 0.063 RESID 345 (L): CB 41.431 41.431 41.352 0.079 RESID 345 (L): H 7.546 7.546 7.315 0.231 RESID 346 (S): N 112.511 112.511 112.763 -0.252 RESID 346 (S): HA 4.542 4.542 4.498 0.044 RESID 346 (S): C 172.510 172.510 174.824 -2.314 RESID 346 (S): CA 58.891 58.891 59.804 -0.913 RESID 346 (S): CB 63.993 63.993 64.085 -0.092 RESID 346 (S): H 7.277 7.277 7.701 -0.424 RESID 347 (D): N 122.234 122.234 121.196 1.038 RESID 347 (D): HA 4.969 4.969 4.854 0.115 RESID 347 (D): C 175.703 175.703 177.134 -1.431 RESID 347 (D): CA 52.761 52.761 53.297 -0.536 RESID 347 (D): CB 43.427 43.427 43.365 0.062 RESID 347 (D): H 7.353 7.353 7.597 -0.244 RESID 348 (S): N 120.139 120.139 120.464 -0.325 RESID 348 (S): HA 4.371 4.371 4.279 0.092 RESID 348 (S): C 176.259 176.259 176.102 0.157 RESID 348 (S): CA 61.131 61.131 60.629 0.502 RESID 348 (S): CB 63.177 63.177 63.292 -0.116 RESID 348 (S): H 8.691 8.691 8.745 -0.054 RESID 349 (R): N 122.716 122.716 121.239 1.477 RESID 349 (R): HA 4.114 4.114 4.046 0.068 RESID 349 (R): C 178.154 178.154 177.773 0.381 RESID 349 (R): CA 58.531 58.531 58.345 0.186 RESID 349 (R): CB 29.794 29.794 29.069 0.725 RESID 349 (R): H 8.586 8.586 7.507 1.079 RESID 350 (Y): N 116.201 116.201 118.957 -2.756 RESID 350 (Y): HA 4.883 4.883 4.782 0.101 RESID 350 (Y): C 177.029 177.029 176.452 0.577 RESID 350 (Y): CA 58.741 58.741 56.816 1.925 RESID 350 (Y): CB 37.642 37.642 36.591 1.051 RESID 350 (Y): H 8.291 8.291 7.281 1.010 RESID 351 (E): N 120.803 120.803 121.852 -1.049 RESID 351 (E): HA 4.466 4.466 4.299 0.167 RESID 351 (E): C 176.324 176.324 178.537 -2.213 RESID 351 (E): CA 59.132 59.132 59.104 0.028 RESID 351 (E): CB 29.864 29.864 28.867 0.997 RESID 351 (E): H 7.513 7.513 7.999 -0.486 RESID 352 (N): N 114.531 114.531 116.413 -1.882 RESID 352 (N): HA 4.492 4.492 4.573 -0.081 RESID 352 (N): C 174.497 174.497 175.576 -1.079 RESID 352 (N): CA 54.122 54.122 53.799 0.323 RESID 352 (N): CB 36.935 36.935 38.687 -1.752 RESID 352 (N): H 8.649 8.649 7.983 0.666 RESID 353 (F): N 115.501 115.501 116.393 -0.892 RESID 353 (F): HA 4.751 4.751 4.637 0.114 RESID 353 (F): C 176.442 176.442 175.108 1.334 RESID 353 (F): CB 41.502 41.502 41.741 -0.239 RESID 353 (F): H 8.555 8.555 7.969 0.586 RESID 354 (I): N 120.734 120.734 117.392 3.342 RESID 354 (I): HA 5.059 5.059 4.996 0.063 RESID 354 (I): C 179.332 179.332 173.123 6.209 RESID 354 (I): CA 59.831 59.831 60.339 -0.508 RESID 354 (I): CB 40.623 40.623 42.140 -1.517 RESID 354 (I): H 8.428 8.428 8.771 -0.343 RESID 355 (R): N 121.187 121.187 122.904 -1.717 RESID 355 (R): HA 4.904 4.904 4.829 0.075 RESID 355 (R): C 175.152 175.152 173.945 1.207 RESID 355 (R): CA 54.529 54.529 54.565 -0.036 RESID 355 (R): CB 33.599 33.599 33.715 -0.116 RESID 355 (R): H 8.671 8.671 9.074 -0.403 RESID 356 (W): N 122.024 122.024 122.578 -0.554 RESID 356 (W): HA 4.884 4.884 4.737 0.147 RESID 356 (W): C 176.642 176.642 176.623 0.019 RESID 356 (W): CA 57.960 57.960 57.689 0.271 RESID 356 (W): CB 30.634 30.634 29.793 0.841 RESID 356 (W): H 9.159 9.159 8.941 0.218 RESID 357 (E): N 125.331 125.331 123.426 1.905 RESID 357 (E): HA 4.681 4.681 4.495 0.186 RESID 357 (E): C 176.775 176.775 176.690 0.085 RESID 357 (E): CA 56.990 56.990 57.530 -0.540 RESID 357 (E): CB 31.579 31.579 30.852 0.728 RESID 357 (E): H 9.504 9.504 8.739 0.765 RESID 358 (D): N 116.213 116.213 121.437 -5.224 RESID 358 (D): HA 4.771 4.771 5.004 -0.233 RESID 358 (D): C 176.167 176.167 175.274 0.893 RESID 358 (D): CA 53.541 53.541 53.871 -0.330 RESID 358 (D): CB 41.932 41.932 41.747 0.185 RESID 358 (D): H 7.846 7.846 8.604 -0.758 RESID 359 (K): N 127.762 127.762 124.610 3.152 RESID 359 (K): HA 3.157 3.157 3.237 -0.080 RESID 359 (K): C 178.776 178.776 177.725 1.051 RESID 359 (K): CA 60.229 60.229 59.050 1.179 RESID 359 (K): CB 32.734 32.734 32.187 0.547 RESID 359 (K): H 9.216 9.216 8.697 0.519 RESID 360 (E): N 119.601 119.601 119.263 0.338 RESID 360 (E): HA 3.925 3.925 4.075 -0.150 RESID 360 (E): C 178.684 178.684 177.338 1.346 RESID 360 (E): CA 59.570 59.570 58.509 1.061 RESID 360 (E): CB 29.177 29.177 29.491 -0.314 RESID 360 (E): H 8.340 8.340 8.485 -0.145 RESID 361 (S): N 113.301 113.301 112.629 0.672 RESID 361 (S): HA 4.494 4.494 4.431 0.063 RESID 361 (S): C 172.357 172.357 174.835 -2.478 RESID 361 (S): CA 58.807 58.807 58.866 -0.059 RESID 361 (S): CB 63.768 63.768 63.967 -0.199 RESID 361 (S): H 7.463 7.463 7.626 -0.163 RESID 362 (K): N 115.170 115.170 115.410 -0.240 RESID 362 (K): HA 3.910 3.910 4.266 -0.356 RESID 362 (K): C 175.500 175.500 175.295 0.205 RESID 362 (K): CA 57.630 57.630 57.038 0.592 RESID 362 (K): CB 29.801 29.801 30.294 -0.493 RESID 362 (K): H 7.752 7.752 7.659 0.093 RESID 363 (I): N 118.274 118.274 121.103 -2.829 RESID 363 (I): HA 5.375 5.375 5.006 0.369 RESID 363 (I): C 177.068 177.068 175.792 1.276 RESID 363 (I): CA 60.428 60.428 59.669 0.759 RESID 363 (I): CB 40.206 40.206 37.182 3.024 RESID 363 (I): H 8.262 8.262 8.401 -0.139 RESID 364 (F): N 128.285 128.285 126.758 1.527 RESID 364 (F): HA 5.566 5.566 5.220 0.346 RESID 364 (F): C 179.560 179.560 173.042 6.518 RESID 364 (F): CA 55.080 55.080 55.028 0.052 RESID 364 (F): CB 44.097 44.097 42.689 1.408 RESID 364 (F): H 9.936 9.936 9.011 0.925 RESID 365 (R): N 120.953 120.953 123.539 -2.586 RESID 365 (R): HA 5.484 5.484 4.648 0.836 RESID 365 (R): C 176.522 176.522 174.549 1.973 RESID 365 (R): CA 53.584 53.584 53.648 -0.064 RESID 365 (R): CB 36.439 36.439 33.633 2.806 RESID 365 (R): H 9.430 9.430 9.238 0.192 RESID 366 (I): N 125.455 125.455 127.906 -2.451 RESID 366 (I): HA 4.201 4.201 4.045 0.156 RESID 366 (I): C 173.923 173.923 175.095 -1.172 RESID 366 (I): CA 63.110 63.110 62.117 0.993 RESID 366 (I): CB 37.964 37.964 37.559 0.406 RESID 366 (I): H 8.639 8.639 8.284 0.355 RESID 367 (V): N 129.251 129.251 128.076 1.175 RESID 367 (V): HA 3.674 3.674 3.828 -0.154 RESID 367 (V): C 175.948 175.948 175.901 0.047 RESID 367 (V): CA 64.171 64.171 65.096 -0.925 RESID 367 (V): CB 32.870 32.870 32.545 0.325 RESID 367 (V): H 7.839 7.839 8.654 -0.815 RESID 368 (D): N 114.991 114.991 119.294 -4.303 RESID 368 (D): HA 5.213 5.213 5.023 0.190 RESID 368 (D): CA 50.242 50.242 50.494 -0.252 RESID 368 (D): CB 42.169 42.169 41.934 0.235 RESID 368 (D): H 7.279 7.279 7.796 -0.517 RESID 369 (P): HA 3.794 3.794 4.357 -0.563 RESID 369 (P): C 178.037 178.037 178.376 -0.339 RESID 369 (P): CA 65.619 65.619 65.444 0.175 RESID 369 (P): CB 31.057 31.057 31.851 -0.794 RESID 370 (N): N 115.439 115.439 116.995 -1.556 RESID 370 (N): HA 4.596 4.596 4.598 -0.002 RESID 370 (N): C 178.570 178.570 177.795 0.775 RESID 370 (N): CA 56.501 56.501 56.319 0.182 RESID 370 (N): CB 38.012 38.012 38.178 -0.166 RESID 370 (N): H 8.121 8.121 8.222 -0.101 RESID 371 (G): N 111.317 111.317 108.951 2.366 RESID 371 (G): C 176.090 176.090 176.756 -0.666 RESID 371 (G): CA 47.932 47.932 47.100 0.832 RESID 371 (G): H 8.622 8.622 8.936 -0.314 RESID 372 (L): N 122.892 122.892 123.689 -0.797 RESID 372 (L): HA 4.031 4.031 4.266 -0.235 RESID 372 (L): C 177.766 177.766 178.929 -1.163 RESID 372 (L): CA 57.830 57.830 57.915 -0.085 RESID 372 (L): CB 42.132 42.132 41.316 0.816 RESID 372 (L): H 8.881 8.881 8.859 0.022 RESID 373 (A): N 120.112 120.112 121.482 -1.370 RESID 373 (A): HA 4.458 4.458 4.079 0.379 RESID 373 (A): C 179.093 179.093 179.668 -0.575 RESID 373 (A): CA 55.451 55.451 55.410 0.041 RESID 373 (A): CB 18.324 18.324 18.490 -0.166 RESID 373 (A): H 8.072 8.072 8.693 -0.621 RESID 374 (R): N 117.916 117.916 118.931 -1.015 RESID 374 (R): HA 4.093 4.093 4.145 -0.052 RESID 374 (R): C 179.473 179.473 179.063 0.410 RESID 374 (R): CA 59.372 59.372 59.522 -0.150 RESID 374 (R): CB 30.114 30.114 30.277 -0.163 RESID 374 (R): H 7.769 7.769 7.968 -0.199 RESID 375 (L): N 121.489 121.489 121.205 0.284 RESID 375 (L): HA 4.007 4.007 4.044 -0.037 RESID 375 (L): C 180.049 180.049 178.945 1.104 RESID 375 (L): CA 58.390 58.390 58.173 0.217 RESID 375 (L): CB 41.552 41.552 41.770 -0.218 RESID 375 (L): H 7.903 7.903 8.536 -0.633 RESID 376 (W): N 121.466 121.466 121.181 0.285 RESID 376 (W): HA 4.089 4.089 3.745 0.344 RESID 376 (W): C 177.939 177.939 178.528 -0.589 RESID 376 (W): CA 60.022 60.022 60.638 -0.616 RESID 376 (W): CB 28.817 28.817 29.041 -0.224 RESID 376 (W): H 8.633 8.633 8.581 0.052 RESID 377 (G): N 105.142 105.142 106.163 -1.021 RESID 377 (G): C 176.128 176.128 175.882 0.246 RESID 377 (G): CA 48.035 48.035 47.022 1.013 RESID 377 (G): H 8.828 8.828 8.738 0.090 RESID 378 (N): N 120.327 120.327 121.342 -1.015 RESID 378 (N): HA 4.402 4.402 4.376 0.026 RESID 378 (N): C 178.625 178.625 177.774 0.851 RESID 378 (N): CA 56.231 56.231 55.679 0.552 RESID 378 (N): CB 38.132 38.132 38.414 -0.282 RESID 378 (N): H 8.212 8.212 8.276 -0.064 RESID 379 (H): N 121.871 121.871 119.251 2.620 RESID 379 (H): HA 4.205 4.205 4.361 -0.156 RESID 379 (H): C 176.086 176.086 175.811 0.275 RESID 379 (H): CA 59.390 59.390 57.973 1.417 RESID 379 (H): CB 29.564 29.564 29.581 -0.017 RESID 379 (H): H 8.094 8.094 7.492 0.602 RESID 380 (K): N 115.181 115.181 117.609 -2.428 RESID 380 (K): HA 3.911 3.911 4.170 -0.259 RESID 380 (K): C 175.348 175.348 174.831 0.517 RESID 380 (K): CA 53.632 53.632 54.312 -0.680 RESID 380 (K): CB 30.742 30.742 31.259 -0.517 RESID 380 (K): H 7.482 7.482 7.250 0.232 RESID 381 (N): N 116.362 116.362 113.757 2.605 RESID 381 (N): HA 4.259 4.259 4.153 0.106 RESID 381 (N): C 174.400 174.400 174.653 -0.253 RESID 381 (N): CA 54.312 54.312 54.306 0.007 RESID 381 (N): CB 37.272 37.272 37.048 0.224 RESID 381 (N): H 7.753 7.753 7.556 0.197 RESID 382 (R): N 117.723 117.723 118.533 -0.810 RESID 382 (R): HA 4.658 4.658 4.609 0.049 RESID 382 (R): C 176.209 176.209 176.055 0.154 RESID 382 (R): CA 53.668 53.668 54.220 -0.552 RESID 382 (R): CB 32.212 32.212 31.584 0.628 RESID 382 (R): H 8.476 8.476 8.083 0.393 RESID 383 (T): N 114.109 114.109 115.638 -1.529 RESID 383 (T): HA 4.221 4.221 4.230 -0.009 RESID 383 (T): C 174.644 174.644 175.480 -0.836 RESID 383 (T): CA 62.187 62.187 63.258 -1.071 RESID 383 (T): CB 69.710 69.710 68.991 0.719 RESID 383 (T): H 8.333 8.333 8.393 -0.060 RESID 384 (N): N 118.768 118.768 121.625 -2.857 RESID 384 (N): HA 4.609 4.609 4.714 -0.105 RESID 384 (N): C 174.975 174.975 173.728 1.247 RESID 384 (N): CA 53.193 53.193 53.484 -0.291 RESID 384 (N): CB 37.632 37.632 37.044 0.588 RESID 384 (N): H 8.521 8.521 8.481 0.040 RESID 385 (M): N 119.621 119.621 122.069 -2.448 RESID 385 (M): HA 4.566 4.566 4.707 -0.141 RESID 385 (M): C 175.078 175.078 173.974 1.104 RESID 385 (M): CA 55.298 55.298 54.275 1.023 RESID 385 (M): CB 31.244 31.244 34.621 -3.377 RESID 385 (M): H 8.162 8.162 7.957 0.205 RESID 386 (T): N 113.114 113.114 120.784 -7.670 RESID 386 (T): HA 4.824 4.824 4.676 0.148 RESID 386 (T): C 175.549 175.549 174.476 1.073 RESID 386 (T): CA 59.060 59.060 60.121 -1.061 RESID 386 (T): CB 72.290 72.290 71.344 0.946 RESID 386 (T): H 7.031 7.031 8.052 -1.021 RESID 387 (Y): N 123.401 123.401 124.435 -1.034 RESID 387 (Y): HA 4.134 4.134 4.161 -0.027 RESID 387 (Y): C 177.304 177.304 176.967 0.337 RESID 387 (Y): CA 62.300 62.300 62.964 -0.664 RESID 387 (Y): CB 37.359 37.359 38.480 -1.121 RESID 387 (Y): H 9.691 9.691 9.038 0.653 RESID 388 (E): N 120.999 120.999 118.740 2.259 RESID 388 (E): HA 3.823 3.823 4.030 -0.207 RESID 388 (E): C 179.213 179.213 178.463 0.750 RESID 388 (E): CA 60.477 60.477 59.491 0.986 RESID 388 (E): CB 28.895 28.895 28.784 0.112 RESID 388 (E): H 8.838 8.838 9.087 -0.249 RESID 389 (K): N 118.962 118.962 117.629 1.333 RESID 389 (K): HA 3.939 3.939 4.123 -0.184 RESID 389 (K): C 178.797 178.797 178.605 0.192 RESID 389 (K): CA 60.065 60.065 58.697 1.369 RESID 389 (K): CB 33.378 33.378 32.326 1.052 RESID 389 (K): H 7.506 7.506 7.913 -0.407 RESID 390 (M): N 120.087 120.087 118.992 1.095 RESID 390 (M): HA 3.869 3.869 4.349 -0.480 RESID 390 (M): C 178.146 178.146 177.637 0.509 RESID 390 (M): CA 59.776 59.776 57.175 2.601 RESID 390 (M): CB 33.462 33.462 32.919 0.543 RESID 390 (M): H 8.051 8.051 7.873 0.178 RESID 391 (S): N 114.537 114.537 115.484 -0.947 RESID 391 (S): HA 3.786 3.786 3.847 -0.061 RESID 391 (S): C 176.380 176.380 176.298 0.082 RESID 391 (S): CA 61.600 61.600 61.340 0.260 RESID 391 (S): CB 62.251 62.251 62.453 -0.202 RESID 391 (S): H 8.853 8.853 8.653 0.200 RESID 392 (R): N 122.214 122.214 121.515 0.699 RESID 392 (R): HA 3.928 3.928 4.044 -0.116 RESID 392 (R): C 178.732 178.732 178.226 0.506 RESID 392 (R): CA 59.490 59.490 58.531 0.959 RESID 392 (R): CB 30.207 30.207 29.400 0.807 RESID 392 (R): H 7.471 7.471 7.593 -0.122 RESID 393 (A): N 121.091 121.091 121.097 -0.006 RESID 393 (A): HA 4.162 4.162 4.173 -0.011 RESID 393 (A): C 179.699 179.699 178.866 0.833 RESID 393 (A): CA 54.722 54.722 54.361 0.360 RESID 393 (A): CB 18.154 18.154 18.256 -0.102 RESID 393 (A): H 7.376 7.376 7.350 0.026 RESID 394 (L): N 117.568 117.568 117.848 -0.280 RESID 394 (L): HA 3.777 3.777 3.013 0.764 RESID 394 (L): C 178.085 178.085 178.341 -0.256 RESID 394 (L): CA 58.075 58.075 56.753 1.322 RESID 394 (L): CB 41.052 41.052 40.900 0.152 RESID 394 (L): H 7.853 7.853 6.904 0.949 RESID 395 (R): N 116.111 116.111 117.974 -1.863 RESID 395 (R): HA 3.529 3.529 4.103 -0.574 RESID 395 (R): C 179.519 179.519 178.983 0.536 RESID 395 (R): CA 59.133 59.133 58.801 0.332 RESID 395 (R): CB 30.004 30.004 28.962 1.042 RESID 395 (R): H 7.521 7.521 8.102 -0.581 RESID 396 (H): N 118.081 118.081 117.531 0.550 RESID 396 (H): HA 4.436 4.436 4.468 -0.032 RESID 396 (H): C 177.826 177.826 177.932 -0.106 RESID 396 (H): CA 59.063 59.063 59.611 -0.548 RESID 396 (H): CB 30.154 30.154 29.927 0.227 RESID 396 (H): H 7.241 7.241 7.537 -0.296 RESID 397 (Y): N 116.301 116.301 118.904 -2.603 RESID 397 (Y): HA 4.128 4.128 4.232 -0.104 RESID 397 (Y): C 179.075 179.075 178.157 0.918 RESID 397 (Y): CA 61.525 61.525 59.092 2.433 RESID 397 (Y): CB 37.522 37.522 36.512 1.010 RESID 397 (Y): H 7.532 7.532 7.574 -0.042 RESID 398 (Y): N 121.389 121.389 117.517 3.872 RESID 398 (Y): HA 5.474 5.474 4.642 0.832 RESID 398 (Y): C 172.285 172.285 178.015 -5.730 RESID 398 (Y): CA 57.651 57.651 59.800 -2.149 RESID 398 (Y): CB 37.055 37.055 37.624 -0.569 RESID 398 (Y): H 8.061 8.061 7.766 0.295 RESID 399 (K): N 121.098 121.098 118.100 2.998 RESID 399 (K): HA 4.125 4.125 4.264 -0.139 RESID 399 (K): C 178.122 178.122 177.891 0.231 RESID 399 (K): CA 58.801 58.801 57.193 1.608 RESID 399 (K): CB 32.242 32.242 32.365 -0.123 RESID 399 (K): H 7.799 7.799 7.783 0.016 RESID 400 (L): N 116.117 116.117 118.792 -2.675 RESID 400 (L): HA 4.312 4.312 4.256 0.056 RESID 400 (L): C 175.903 175.903 176.125 -0.222 RESID 400 (L): CA 54.642 54.642 54.986 -0.344 RESID 400 (L): CB 42.796 42.796 41.101 1.695 RESID 400 (L): H 7.257 7.257 8.324 -1.067 RESID 401 (N): N 115.181 115.181 112.088 3.093 RESID 401 (N): HA 4.368 4.368 4.367 0.001 RESID 401 (N): C 173.597 173.597 175.606 -2.009 RESID 401 (N): CA 54.622 54.622 54.178 0.444 RESID 401 (N): CB 37.252 37.252 36.036 1.216 RESID 401 (N): H 8.061 8.061 8.117 -0.056 RESID 402 (I): N 114.031 114.031 117.526 -3.495 RESID 402 (I): HA 4.128 4.128 3.962 0.166 RESID 402 (I): C 176.467 176.467 175.359 1.108 RESID 402 (I): CA 63.720 63.720 64.146 -0.426 RESID 402 (I): CB 40.491 40.491 39.141 1.350 RESID 402 (I): H 8.104 8.104 8.221 -0.117 RESID 403 (I): N 116.973 116.973 117.567 -0.594 RESID 403 (I): HA 5.014 5.014 5.113 -0.099 RESID 403 (I): C 174.039 174.039 174.057 -0.018 RESID 403 (I): CA 59.357 59.357 59.514 -0.157 RESID 403 (I): CB 43.362 43.362 41.119 2.243 RESID 403 (I): H 7.099 7.099 7.428 -0.329 RESID 404 (R): N 123.639 123.639 126.986 -3.347 RESID 404 (R): HA 4.771 4.771 4.940 -0.169 RESID 404 (R): C 174.917 174.917 174.714 0.203 RESID 404 (R): CA 54.261 54.261 53.897 0.364 RESID 404 (R): CB 34.689 34.689 33.541 1.149 RESID 404 (R): H 8.983 8.983 8.400 0.583 RESID 405 (K): N 125.665 125.665 121.641 4.024 RESID 405 (K): HA 4.071 4.071 4.651 -0.580 RESID 405 (K): C 176.525 176.525 176.129 0.396 RESID 405 (K): CA 56.470 56.470 55.600 0.870 RESID 405 (K): CB 32.649 32.649 33.132 -0.483 RESID 405 (K): H 8.263 8.263 8.426 -0.163 RESID 406 (E): N 128.072 128.072 124.762 3.310 RESID 406 (E): HA 4.432 4.432 4.378 0.054 RESID 406 (E): CA 53.747 53.747 54.938 -1.191 RESID 406 (E): CB 29.914 29.914 29.513 0.401 RESID 406 (E): H 8.024 8.024 8.923 -0.899 RESID 407 (P): HA 4.282 4.282 4.221 0.061 RESID 407 (P): C 177.719 177.719 177.738 -0.019 RESID 407 (P): CA 63.407 63.407 64.301 -0.894 RESID 407 (P): CB 32.184 32.184 31.087 1.097 RESID 408 (G): N 109.716 109.716 112.244 -2.528 RESID 408 (G): C 174.053 174.053 173.934 0.119 RESID 408 (G): CA 45.519 45.519 45.062 0.457 RESID 408 (G): H 8.531 8.531 8.621 -0.090 RESID 409 (Q): N 116.964 116.964 117.463 -0.499 RESID 409 (Q): HA 4.488 4.488 4.688 -0.200 RESID 409 (Q): C 175.390 175.390 175.194 0.196 RESID 409 (Q): CA 54.359 54.359 53.788 0.571 RESID 409 (Q): CB 31.202 31.202 31.148 0.053 RESID 409 (Q): H 7.559 7.559 7.650 -0.091 RESID 410 (R): N 120.457 120.457 120.370 0.087 RESID 410 (R): HA 4.262 4.262 4.200 0.062 RESID 410 (R): C 176.270 176.270 177.065 -0.795 RESID 410 (R): CA 56.821 56.821 57.408 -0.587 RESID 410 (R): CB 31.502 31.502 30.032 1.470 RESID 410 (R): H 8.251 8.251 8.570 -0.319 RESID 411 (L): N 119.348 119.348 119.310 0.038 RESID 411 (L): HA 4.023 4.023 4.500 -0.477 RESID 411 (L): C 173.279 173.279 175.118 -1.839 RESID 411 (L): CA 55.030 55.030 53.660 1.371 RESID 411 (L): CB 40.335 40.335 41.521 -1.186 RESID 411 (L): H 8.435 8.435 8.030 0.405 RESID 412 (L): N 119.070 119.070 121.709 -2.639 RESID 412 (L): HA 5.013 5.013 4.386 0.627 RESID 412 (L): C 175.361 175.361 175.619 -0.258 RESID 412 (L): CA 53.212 53.212 54.024 -0.812 RESID 412 (L): CB 45.471 45.471 41.689 3.782 RESID 412 (L): H 6.751 6.751 7.475 -0.724 RESID 413 (F): N 122.184 122.184 124.656 -2.472 RESID 413 (F): HA 4.865 4.865 5.402 -0.537 RESID 413 (F): C 172.849 172.849 174.725 -1.876 RESID 413 (F): CA 55.921 55.921 54.446 1.475 RESID 413 (F): CB 44.569 44.569 42.549 2.020 RESID 413 (F): H 8.661 8.661 8.989 -0.328 RESID 414 (R): N 119.461 119.461 119.923 -0.462 RESID 414 (R): HA 5.581 5.581 5.272 0.309 RESID 414 (R): C 177.641 177.641 174.875 2.766 RESID 414 (R): CA 54.239 54.239 55.462 -1.223 RESID 414 (R): CB 36.198 36.198 33.981 2.217 RESID 414 (R): H 9.098 9.098 8.922 0.176 RESID 415 (F): N 124.274 124.274 127.758 -3.484 RESID 415 (F): HA 5.027 5.027 5.008 0.019 RESID 415 (F): C 176.117 176.117 176.113 0.004 RESID 415 (F): CA 59.657 59.657 59.689 -0.032 RESID 415 (F): CB 40.819 40.819 38.697 2.122 RESID 415 (F): H 8.928 8.928 9.453 -0.525 RESID 416 (M): N 121.081 121.081 122.698 -1.617 RESID 416 (M): HA 4.656 4.656 4.372 0.284 RESID 416 (M): C 176.444 176.444 176.293 0.151 RESID 416 (M): CA 54.681 54.681 57.489 -2.808 RESID 416 (M): CB 31.698 31.698 33.010 -1.312 RESID 416 (M): H 8.676 8.676 8.935 -0.259 RESID 417 (K): N 117.772 117.772 114.375 3.397 RESID 417 (K): HA 4.899 4.899 4.686 0.213 RESID 417 (K): C 175.621 175.621 174.805 0.816 RESID 417 (K): CA 54.522 54.522 54.861 -0.339 RESID 417 (K): CB 37.905 37.905 35.410 2.495 RESID 417 (K): H 7.624 7.624 7.385 0.239 RESID 418 (T): N 112.426 112.426 110.641 1.785 RESID 418 (T): HA 4.372 4.372 4.421 -0.049 RESID 418 (T): CA 59.786 59.786 58.157 1.629 RESID 418 (T): CB 68.040 68.040 69.099 -1.059 RESID 418 (T): H 8.787 8.787 9.184 -0.397 RESID 419 (P): HA 3.654 3.654 3.177 0.477 RESID 419 (P): C 177.412 177.412 178.410 -0.998 RESID 419 (P): CA 65.712 65.712 66.468 -0.756 RESID 419 (P): CB 31.762 31.762 31.693 0.069 RESID 420 (D): N 114.221 114.221 114.695 -0.474 RESID 420 (D): HA 4.224 4.224 4.312 -0.088 RESID 420 (D): C 178.341 178.341 178.472 -0.131 RESID 420 (D): CA 56.657 56.657 57.025 -0.368 RESID 420 (D): CB 40.642 40.642 40.580 0.062 RESID 420 (D): H 7.958 7.958 8.484 -0.526 RESID 421 (E): N 119.443 119.443 118.776 0.667 RESID 421 (E): HA 4.006 4.006 4.021 -0.015 RESID 421 (E): C 179.238 179.238 179.232 0.006 RESID 421 (E): CA 58.458 58.458 58.796 -0.338 RESID 421 (E): CB 30.774 30.774 29.636 1.138 RESID 421 (E): H 7.628 7.628 7.556 0.072 RESID 422 (I): N 120.617 120.617 119.986 0.631 RESID 422 (I): HA 3.589 3.589 3.535 0.054 RESID 422 (I): C 178.124 178.124 177.618 0.506 RESID 422 (I): CA 63.878 63.878 64.335 -0.457 RESID 422 (I): CB 38.142 38.142 37.372 0.770 RESID 422 (I): H 7.896 7.896 7.557 0.339 RESID 423 (M): N 117.857 117.857 118.358 -0.501 RESID 423 (M): HA 4.365 4.365 4.158 0.207 RESID 423 (M): C 177.009 177.009 177.546 -0.537 RESID 423 (M): CA 56.527 56.527 58.950 -2.423 RESID 423 (M): CB 32.617 32.617 32.432 0.185 RESID 423 (M): H 8.161 8.161 8.227 -0.066 RESID 424 (S): N 114.591 114.591 111.715 2.876 RESID 424 (S): HA 4.406 4.406 4.469 -0.063 RESID 424 (S): C 175.262 175.262 174.507 0.755 RESID 424 (S): CA 59.482 59.482 57.315 2.167 RESID 424 (S): CB 63.466 63.466 62.797 0.669 RESID 424 (S): H 7.744 7.744 7.575 0.169 RESID 425 (G): N 109.590 109.590 108.812 0.778 RESID 425 (G): C 174.197 174.197 173.924 0.273 RESID 425 (G): CA 45.122 45.122 44.313 0.809 RESID 425 (G): H 7.970 7.970 7.798 0.172 RESID 426 (R): N 119.792 119.792 120.221 -0.429 RESID 426 (R): HA 4.567 4.567 4.730 -0.163 RESID 426 (R): C 177.866 177.866 177.761 0.105 RESID 426 (R): CA 55.757 55.757 54.599 1.158 RESID 426 (R): CB 30.059 30.059 28.210 1.849 RESID 426 (R): H 8.144 8.144 8.535 -0.391 RESID 427 (T): N 114.770 114.770 113.400 1.370 RESID 427 (T): HA 4.221 4.221 4.132 0.089 RESID 427 (T): C 175.449 175.449 175.532 -0.083 RESID 427 (T): CA 63.411 63.411 66.494 -3.083 RESID 427 (T): CB 69.080 69.080 68.329 0.751 RESID 427 (T): H 8.427 8.427 8.162 0.265 RESID 428 (D): N 122.017 122.017 120.816 1.201 RESID 428 (D): HA 4.404 4.404 4.313 0.091 RESID 428 (D): C 178.042 178.042 178.175 -0.133 RESID 428 (D): CA 56.438 56.438 57.043 -0.605 RESID 428 (D): CB 40.012 40.012 40.031 -0.018 RESID 428 (D): H 8.659 8.659 8.663 -0.004 RESID 429 (R): N 120.083 120.083 120.166 -0.083 RESID 429 (R): HA 4.190 4.190 4.162 0.028 RESID 429 (R): C 178.236 178.236 178.628 -0.392 RESID 429 (R): CA 58.307 58.307 58.696 -0.389 RESID 429 (R): CB 30.073 30.073 30.294 -0.221 RESID 429 (R): H 8.011 8.011 7.492 0.519 RESID 430 (L): N 119.784 119.784 120.968 -1.184 RESID 430 (L): HA 4.048 4.048 4.059 -0.011 RESID 430 (L): C 178.209 178.209 178.678 -0.469 RESID 430 (L): CA 57.535 57.535 58.111 -0.577 RESID 430 (L): CB 42.218 42.218 41.833 0.385 RESID 430 (L): H 7.667 7.667 7.571 0.096 RESID 431 (E): N 119.434 119.434 118.651 0.783 RESID 431 (E): HA 3.962 3.962 4.009 -0.047 RESID 431 (E): C 178.773 178.773 179.363 -0.590 RESID 431 (E): CA 59.470 59.470 59.657 -0.187 RESID 431 (E): CB 29.667 29.667 29.267 0.400 RESID 431 (E): H 8.339 8.339 8.662 -0.323 RESID 432 (H): N 118.026 118.026 118.658 -0.632 RESID 432 (H): HA 4.463 4.463 4.401 0.062 RESID 432 (H): C 177.322 177.322 177.530 -0.208 RESID 432 (H): CA 58.432 58.432 58.974 -0.542 RESID 432 (H): CB 29.237 29.237 30.326 -1.089 RESID 432 (H): H 7.995 7.995 7.551 0.444 RESID 433 (L): N 120.785 120.785 120.700 0.085 RESID 433 (L): HA 3.971 3.971 3.975 -0.004 RESID 433 (L): C 179.014 179.014 178.480 0.534 RESID 433 (L): CA 57.570 57.570 57.769 -0.199 RESID 433 (L): CB 41.606 41.606 41.208 0.398 RESID 433 (L): H 8.077 8.077 8.321 -0.244 RESID 434 (E): N 119.107 119.107 119.531 -0.424 RESID 434 (E): HA 4.025 4.025 3.976 0.049 RESID 434 (E): C 178.187 178.187 179.196 -1.009 RESID 434 (E): CA 60.221 60.221 60.307 -0.086 RESID 434 (E): CB 30.104 30.104 29.102 1.002 RESID 434 (E): H 8.443 8.443 8.711 -0.268 RESID 435 (S): N 114.129 114.129 112.491 1.638 RESID 435 (S): HA 4.204 4.204 4.005 0.199 RESID 435 (S): C 175.924 175.924 176.297 -0.373 RESID 435 (S): CA 61.303 61.303 61.874 -0.571 RESID 435 (S): CB 63.070 63.070 62.781 0.289 RESID 435 (S): H 8.041 8.041 8.273 -0.232 RESID 436 (Q): N 120.201 120.201 119.676 0.525 RESID 436 (Q): HA 4.124 4.124 4.220 -0.096 RESID 436 (Q): C 178.242 178.242 178.978 -0.736 RESID 436 (Q): CA 58.242 58.242 58.076 0.166 RESID 436 (Q): CB 29.001 29.001 29.204 -0.203 RESID 436 (Q): H 7.823 7.823 7.589 0.234 RESID 437 (V): N 117.503 117.503 121.385 -3.882 RESID 437 (V): HA 3.955 3.955 3.896 0.059 RESID 437 (V): C 177.462 177.462 177.003 0.459 RESID 437 (V): CA 64.414 64.414 65.502 -1.088 RESID 437 (V): CB 32.192 32.192 31.947 0.245 RESID 437 (V): H 7.711 7.711 8.555 -0.844 RESID 438 (L): HA 4.072 4.072 4.134 -0.062 RESID 438 (L): C 177.614 177.614 177.723 -0.109 RESID 438 (L): CA 56.521 56.521 56.265 0.256 RESID 438 (L): CB 42.149 42.149 41.162 0.987 RESID 439 (D): N 118.500 118.500 117.571 0.929 RESID 439 (D): HA 4.685 4.685 4.723 -0.038 RESID 439 (D): C 176.372 176.372 176.725 -0.353 RESID 439 (D): CA 54.653 54.653 53.845 0.808 RESID 439 (D): CB 41.425 41.425 42.111 -0.686 RESID 439 (D): H 7.872 7.872 7.773 0.099 RESID 440 (E): N 120.701 120.701 119.034 1.667 RESID 440 (E): HA 4.188 4.188 4.007 0.181 RESID 440 (E): C 176.739 176.739 177.040 -0.301 RESID 440 (E): CA 57.310 57.310 58.709 -1.399 RESID 440 (E): CB 30.091 30.091 29.762 0.329 RESID 440 (E): H 7.929 7.929 7.923 0.006 RESID 441 (Q): N 120.829 120.829 117.475 3.354 RESID 441 (Q): HA 4.341 4.341 4.301 0.040 RESID 441 (Q): C 176.214 176.214 177.283 -1.069 RESID 441 (Q): CA 56.103 56.103 55.623 0.480 RESID 441 (Q): CB 29.607 29.607 28.829 0.778 RESID 441 (Q): H 8.434 8.434 8.070 0.364 RESID 442 (T): N 114.861 114.861 120.277 -5.416 RESID 442 (T): HA 4.258 4.258 4.049 0.209 RESID 442 (T): C 174.095 174.095 175.190 -1.095 RESID 442 (T): CA 62.140 62.140 65.391 -3.251 RESID 442 (T): CB 69.870 69.870 69.166 0.704 RESID 442 (T): H 8.038 8.038 8.701 -0.663 RESID 443 (Y): N 122.709 122.709 118.574 4.135 RESID 443 (Y): HA 4.552 4.552 4.759 -0.207 RESID 443 (Y): C 175.303 175.303 174.861 0.442 RESID 443 (Y): CA 57.921 57.921 55.584 2.337 RESID 443 (Y): CB 38.982 38.982 36.708 2.274 RESID 443 (Y): H 8.171 8.171 7.912 0.259 RESID 444 (Q): N 122.768 122.768 117.833 4.935 RESID 444 (Q): HA 4.284 4.284 3.764 0.520 RESID 444 (Q): C 175.372 175.372 174.717 0.655 RESID 444 (Q): CA 55.543 55.543 56.186 -0.643 RESID 444 (Q): CB 29.894 29.894 27.482 2.412 RESID 444 (Q): H 8.202 8.202 7.845 0.357 RESID 445 (E): N 122.370 122.370 118.766 3.604 RESID 445 (E): HA 4.225 4.225 3.043 1.182 RESID 445 (E): C 176.058 176.058 175.691 0.367 RESID 445 (E): CA 56.612 56.612 56.795 -0.183 RESID 445 (E): CB 30.517 30.517 28.984 1.533 RESID 445 (E): H 8.371 8.371 7.719 0.652 RESID 446 (D): N 121.090 121.090 123.650 -2.560 RESID 446 (D): HA 4.595 4.595 4.540 0.055 RESID 446 (D): C 175.872 175.872 175.022 0.850 RESID 446 (D): CA 54.382 54.382 55.584 -1.202 RESID 446 (D): CB 41.402 41.402 41.720 -0.318 RESID 446 (D): H 8.336 8.336 8.566 -0.230 RESID 447 (E): N 121.977 121.977 117.717 4.260 RESID 447 (E): HA 4.575 4.575 4.613 -0.038 RESID 447 (E): CA 54.442 54.442 52.986 1.456 RESID 447 (E): CB 30.254 30.254 30.246 0.008 RESID 447 (E): H 8.194 8.194 7.895 0.299 RESID 448 (P): HA 4.461 4.461 4.291 0.170 RESID 448 (P): C 177.160 177.160 176.371 0.789 RESID 448 (P): CA 63.371 63.371 63.163 0.208 RESID 448 (P): CB 32.302 32.302 30.892 1.410 RESID 449 (T): N 114.788 114.788 118.180 -3.392 RESID 449 (T): HA 4.292 4.292 4.745 -0.453 RESID 449 (T): C 174.664 174.664 173.625 1.039 RESID 449 (T): CA 62.117 62.117 60.537 1.580 RESID 449 (T): CB 69.861 69.861 70.748 -0.887 RESID 449 (T): H 8.235 8.235 8.157 0.078 RESID 450 (I): N 123.074 123.074 126.038 -2.964 RESID 450 (I): HA 4.169 4.169 4.316 -0.147 RESID 450 (I): C 175.683 175.683 175.849 -0.166 RESID 450 (I): CA 60.987 60.987 60.008 0.979 RESID 450 (I): CB 38.983 38.983 36.544 2.439 RESID 450 (I): H 8.043 8.043 8.775 -0.732 RESID 451 (A): N 128.011 128.011 131.663 -3.652 RESID 451 (A): HA 4.332 4.332 4.355 -0.023 RESID 451 (A): C 177.333 177.333 176.956 0.377 RESID 451 (A): CA 52.364 52.364 52.512 -0.148 RESID 451 (A): CB 19.534 19.534 19.771 -0.237 RESID 451 (A): H 8.277 8.277 8.682 -0.405 RESID 452 (S): N 116.575 116.575 112.829 3.746 RESID 452 (S): HA 4.672 4.672 4.734 -0.062 RESID 452 (S): CA 56.230 56.230 55.890 0.340 RESID 452 (S): CB 63.460 63.460 64.321 -0.861 RESID 452 (S): H 8.161 8.161 7.289 0.872 RESID 453 (P): HA 4.395 4.395 4.304 0.091 RESID 453 (P): C 176.993 176.993 175.692 1.301 RESID 453 (P): CA 63.303 63.303 63.701 -0.398 RESID 453 (P): CB 32.149 32.149 31.577 0.572 RESID 454 (V): N 119.733 119.733 125.107 -5.374 RESID 454 (V): HA 4.010 4.010 4.059 -0.049 RESID 454 (V): CA 62.674 62.674 61.927 0.747 RESID 454 (V): CB 32.669 32.669 32.711 -0.042 RESID 454 (V): H 8.058 8.058 7.783 0.275 RESID 455 (G): N 111.901 111.901 108.326 3.575 RESID 455 (G): CA 45.152 45.152 44.323 0.829 RESID 455 (G): H 8.255 8.255 7.442 0.813 RESID 456 (W): N 122.405 122.405 124.333 -1.928 RESID 456 (W): HA 4.929 4.929 4.841 0.088 RESID 456 (W): CA 55.029 55.029 53.992 1.036 RESID 456 (W): CB 29.383 29.383 29.794 -0.411 RESID 456 (W): H 7.906 7.906 7.786 0.120 RESID 457 (P): HA 4.429 4.429 4.481 -0.053 RESID 457 (P): C 175.951 175.951 175.955 -0.004 RESID 457 (P): CA 63.558 63.558 63.244 0.314 RESID 457 (P): CB 31.932 31.932 31.745 0.187 N HA C CA CB H RESID 336 (L): 5.125 ----- ----- ----- 0.942 0.386 RESID 337 (L): ----- -0.545 ----- 0.250 -1.430 ----- RESID 338 (W): -1.372 -0.844 ----- 1.071 0.020 0.151 RESID 339 (D): ----- -0.982 -0.331 -0.882 0.728 ----- RESID 340 (Y): -1.183 -0.176 -0.388 0.747 0.705 0.405 RESID 341 (V): -3.959 -0.487 -0.290 0.898 -0.745 -0.031 RESID 342 (Y): -0.233 -0.199 1.993 1.940 -0.010 0.058 RESID 343 (Q): 0.707 -0.180 1.343 0.087 -0.839 0.542 RESID 344 (L): 2.921 -0.108 1.770 1.313 0.122 0.763 RESID 345 (L): 1.857 -0.425 0.048 0.063 0.079 0.231 RESID 346 (S): -0.252 0.044 -2.314 -0.913 -0.092 -0.424 RESID 347 (D): 1.038 0.115 -1.431 -0.536 0.062 -0.244 RESID 348 (S): -0.325 0.092 0.157 0.502 -0.116 -0.054 RESID 349 (R): 1.477 0.068 0.381 0.186 0.725 1.079 RESID 350 (Y): -2.756 0.101 0.577 1.925 1.051 1.010 RESID 351 (E): -1.049 0.167 -2.213 0.028 0.997 -0.486 RESID 352 (N): -1.882 -0.081 -1.079 0.323 -1.752 0.666 RESID 353 (F): -0.892 0.114 1.334 ----- -0.239 0.586 RESID 354 (I): 3.342 0.063 6.209 -0.508 -1.517 -0.343 RESID 355 (R): -1.717 0.075 1.207 -0.036 -0.116 -0.403 RESID 356 (W): -0.554 0.147 0.019 0.271 0.841 0.218 RESID 357 (E): 1.905 0.186 0.085 -0.540 0.728 0.765 RESID 358 (D): -5.224 -0.233 0.893 -0.330 0.185 -0.758 RESID 359 (K): 3.152 -0.080 1.051 1.179 0.547 0.519 RESID 360 (E): 0.338 -0.150 1.346 1.061 -0.314 -0.145 RESID 361 (S): 0.672 0.063 -2.478 -0.059 -0.199 -0.163 RESID 362 (K): -0.240 -0.356 0.205 0.592 -0.493 0.093 RESID 363 (I): -2.829 0.369 1.276 0.759 3.024 -0.139 RESID 364 (F): 1.527 0.346 6.518 0.052 1.408 0.925 RESID 365 (R): -2.586 0.836 1.973 -0.064 2.806 0.192 RESID 366 (I): -2.451 0.156 -1.172 0.993 0.406 0.355 RESID 367 (V): 1.175 -0.154 0.047 -0.925 0.325 -0.815 RESID 368 (D): -4.303 0.190 ----- -0.252 0.235 -0.517 RESID 369 (P): ----- -0.563 -0.339 0.175 -0.794 ----- RESID 370 (N): -1.556 -0.002 0.775 0.182 -0.166 -0.101 RESID 371 (G): 2.366 ----- -0.666 0.832 ----- -0.314 RESID 372 (L): -0.797 -0.235 -1.163 -0.085 0.816 0.022 RESID 373 (A): -1.370 0.379 -0.575 0.041 -0.166 -0.621 RESID 374 (R): -1.015 -0.052 0.410 -0.150 -0.163 -0.199 RESID 375 (L): 0.284 -0.037 1.104 0.217 -0.218 -0.633 RESID 376 (W): 0.285 0.344 -0.589 -0.616 -0.224 0.052 RESID 377 (G): -1.021 ----- 0.246 1.013 ----- 0.090 RESID 378 (N): -1.015 0.026 0.851 0.552 -0.282 -0.064 RESID 379 (H): 2.620 -0.156 0.275 1.417 -0.017 0.602 RESID 380 (K): -2.428 -0.259 0.517 -0.680 -0.517 0.232 RESID 381 (N): 2.605 0.106 -0.253 0.007 0.224 0.197 RESID 382 (R): -0.810 0.049 0.154 -0.552 0.628 0.393 RESID 383 (T): -1.529 -0.009 -0.836 -1.071 0.719 -0.060 RESID 384 (N): -2.857 -0.105 1.247 -0.291 0.588 0.040 RESID 385 (M): -2.448 -0.141 1.104 1.023 -3.377 0.205 RESID 386 (T): -7.670 0.148 1.073 -1.061 0.946 -1.021 RESID 387 (Y): -1.034 -0.027 0.337 -0.664 -1.121 0.653 RESID 388 (E): 2.259 -0.207 0.750 0.986 0.112 -0.249 RESID 389 (K): 1.333 -0.184 0.192 1.369 1.052 -0.407 RESID 390 (M): 1.095 -0.480 0.509 2.601 0.543 0.178 RESID 391 (S): -0.947 -0.061 0.082 0.260 -0.202 0.200 RESID 392 (R): 0.699 -0.116 0.506 0.959 0.807 -0.122 RESID 393 (A): -0.006 -0.011 0.833 0.360 -0.102 0.026 RESID 394 (L): -0.280 0.764 -0.256 1.322 0.152 0.949 RESID 395 (R): -1.863 -0.574 0.536 0.332 1.042 -0.581 RESID 396 (H): 0.550 -0.032 -0.106 -0.548 0.227 -0.296 RESID 397 (Y): -2.603 -0.104 0.918 2.433 1.010 -0.042 RESID 398 (Y): 3.872 0.832 -5.730 -2.149 -0.569 0.295 RESID 399 (K): 2.998 -0.139 0.231 1.608 -0.123 0.016 RESID 400 (L): -2.675 0.056 -0.222 -0.344 1.695 -1.067 RESID 401 (N): 3.093 0.001 -2.009 0.444 1.216 -0.056 RESID 402 (I): -3.495 0.166 1.108 -0.426 1.350 -0.117 RESID 403 (I): -0.594 -0.099 -0.018 -0.157 2.243 -0.329 RESID 404 (R): -3.347 -0.169 0.203 0.364 1.149 0.583 RESID 405 (K): 4.024 -0.580 0.396 0.870 -0.483 -0.163 RESID 406 (E): 3.310 0.054 ----- -1.191 0.401 -0.899 RESID 407 (P): ----- 0.061 -0.019 -0.894 1.097 ----- RESID 408 (G): -2.528 ----- 0.119 0.457 ----- -0.090 RESID 409 (Q): -0.499 -0.200 0.196 0.571 0.053 -0.091 RESID 410 (R): 0.087 0.062 -0.795 -0.587 1.470 -0.319 RESID 411 (L): 0.038 -0.477 -1.839 1.371 -1.186 0.405 RESID 412 (L): -2.639 0.627 -0.258 -0.812 3.782 -0.724 RESID 413 (F): -2.472 -0.537 -1.876 1.475 2.020 -0.328 RESID 414 (R): -0.462 0.309 2.766 -1.223 2.217 0.176 RESID 415 (F): -3.484 0.019 0.004 -0.032 2.122 -0.525 RESID 416 (M): -1.617 0.284 0.151 -2.808 -1.312 -0.259 RESID 417 (K): 3.397 0.213 0.816 -0.339 2.495 0.239 RESID 418 (T): 1.785 -0.049 ----- 1.629 -1.059 -0.397 RESID 419 (P): ----- 0.477 -0.998 -0.756 0.069 ----- RESID 420 (D): -0.474 -0.088 -0.131 -0.368 0.062 -0.526 RESID 421 (E): 0.667 -0.015 0.006 -0.338 1.138 0.072 RESID 422 (I): 0.631 0.054 0.506 -0.457 0.770 0.339 RESID 423 (M): -0.501 0.207 -0.537 -2.423 0.185 -0.066 RESID 424 (S): 2.876 -0.063 0.755 2.167 0.669 0.169 RESID 425 (G): 0.778 ----- 0.273 0.809 ----- 0.172 RESID 426 (R): -0.429 -0.163 0.105 1.158 1.849 -0.391 RESID 427 (T): 1.370 0.089 -0.083 -3.083 0.751 0.265 RESID 428 (D): 1.201 0.091 -0.133 -0.605 -0.018 -0.004 RESID 429 (R): -0.083 0.028 -0.392 -0.389 -0.221 0.519 RESID 430 (L): -1.184 -0.011 -0.469 -0.577 0.385 0.096 RESID 431 (E): 0.783 -0.047 -0.590 -0.187 0.400 -0.323 RESID 432 (H): -0.632 0.062 -0.208 -0.542 -1.089 0.444 RESID 433 (L): 0.085 -0.004 0.534 -0.199 0.398 -0.244 RESID 434 (E): -0.424 0.049 -1.009 -0.086 1.002 -0.268 RESID 435 (S): 1.638 0.199 -0.373 -0.571 0.289 -0.232 RESID 436 (Q): 0.525 -0.096 -0.736 0.166 -0.203 0.234 RESID 437 (V): -3.882 0.059 0.459 -1.088 0.245 -0.844 RESID 438 (L): ----- -0.062 -0.109 0.256 0.987 ----- RESID 439 (D): 0.929 -0.038 -0.353 0.808 -0.686 0.099 RESID 440 (E): 1.667 0.181 -0.301 -1.399 0.329 0.006 RESID 441 (Q): 3.354 0.040 -1.069 0.480 0.778 0.364 RESID 442 (T): -5.416 0.209 -1.095 -3.251 0.704 -0.663 RESID 443 (Y): 4.135 -0.207 0.442 2.337 2.274 0.259 RESID 444 (Q): 4.935 0.520 0.655 -0.643 2.412 0.357 RESID 445 (E): 3.604 1.182 0.367 -0.183 1.533 0.652 RESID 446 (D): -2.560 0.055 0.850 -1.202 -0.318 -0.230 RESID 447 (E): 4.260 -0.038 ----- 1.456 0.008 0.299 RESID 448 (P): ----- 0.170 0.789 0.208 1.410 ----- RESID 449 (T): -3.392 -0.453 1.039 1.580 -0.887 0.078 RESID 450 (I): -2.964 -0.147 -0.166 0.979 2.439 -0.732 RESID 451 (A): -3.652 -0.023 0.377 -0.148 -0.237 -0.405 RESID 452 (S): 3.746 -0.062 ----- 0.340 -0.861 0.872 RESID 453 (P): ----- 0.091 1.301 -0.398 0.572 ----- RESID 454 (V): -5.374 -0.049 ----- 0.747 -0.042 0.275 RESID 455 (G): 3.575 ----- ----- 0.829 ----- 0.813 RESID 456 (W): -1.928 0.088 ----- 1.036 -0.411 0.120 RESID 457 (P): ----- -0.053 -0.004 0.314 0.187 ----- DATA CS_STAT_INFO N RMS: 2.490 ppm Count: 114 Average Difference: 0.137 +/- 2.498 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 127 Average Difference: -0.002 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.359 ppm Count: 111 Average Difference: -0.156 +/- 1.356 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 121 Average Difference: -0.137 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.117 ppm Count: 117 Average Difference: -0.385 +/- 1.053 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 114 Average Difference: -0.023 +/- 0.462 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 123.438 0.169 RESID 335 (R): HA 4.382 4.382 4.515 -0.133 RESID 335 (R): CA 56.926 56.926 56.337 0.589 RESID 335 (R): H 9.161 9.161 8.635 0.526 RESID 336 (L): N 122.412 122.412 118.979 3.433 RESID 336 (L): CB 42.172 42.172 43.452 -1.280 RESID 336 (L): H 8.775 8.775 8.920 -0.145 RESID 337 (L): HA 3.669 3.669 4.329 -0.660 RESID 337 (L): CA 59.053 59.053 58.905 0.148 RESID 337 (L): CB 40.447 40.447 41.915 -1.468 RESID 338 (W): N 114.197 114.197 116.474 -2.277 RESID 338 (W): HA 3.747 3.747 4.646 -0.899 RESID 338 (W): CA 60.071 60.071 59.657 0.413 RESID 338 (W): CB 28.481 28.481 28.544 -0.063 RESID 338 (W): H 7.595 7.595 7.609 -0.014 RESID 339 (D): HA 3.648 3.648 4.538 -0.890 RESID 339 (D): C 177.491 177.491 177.893 -0.402 RESID 339 (D): CA 56.197 56.197 56.237 -0.040 RESID 339 (D): CB 41.702 41.702 39.935 1.767 RESID 340 (Y): N 120.786 120.786 121.877 -1.091 RESID 340 (Y): HA 3.851 3.851 4.106 -0.255 RESID 340 (Y): C 177.016 177.016 177.397 -0.381 RESID 340 (Y): CA 61.921 61.921 61.449 0.472 RESID 340 (Y): CB 39.202 39.202 38.853 0.349 RESID 340 (Y): H 7.929 7.929 7.735 0.194 RESID 341 (V): N 114.828 114.828 119.433 -4.605 RESID 341 (V): HA 2.982 2.982 3.565 -0.583 RESID 341 (V): C 176.795 176.795 177.299 -0.504 RESID 341 (V): CA 66.855 66.855 65.928 0.927 RESID 341 (V): CB 31.152 31.152 31.498 -0.346 RESID 341 (V): H 8.291 8.291 8.549 -0.258 RESID 342 (Y): N 119.177 119.177 120.542 -1.365 RESID 342 (Y): HA 3.617 3.617 3.851 -0.234 RESID 342 (Y): C 178.765 178.765 177.400 1.365 RESID 342 (Y): CA 62.960 62.960 61.605 1.355 RESID 342 (Y): CB 38.232 38.232 38.227 0.004 RESID 342 (Y): H 7.712 7.712 7.948 -0.236 RESID 343 (Q): N 118.873 118.873 118.748 0.125 RESID 343 (Q): HA 3.833 3.833 4.054 -0.221 RESID 343 (Q): C 179.917 179.917 178.615 1.302 RESID 343 (Q): CA 58.821 58.821 57.926 0.895 RESID 343 (Q): CB 27.649 27.649 28.000 -0.351 RESID 343 (Q): H 8.076 8.076 7.658 0.418 RESID 344 (L): N 121.381 121.381 120.403 0.978 RESID 344 (L): HA 3.611 3.611 3.935 -0.324 RESID 344 (L): C 179.861 179.861 178.626 1.235 RESID 344 (L): CA 58.121 58.121 57.226 0.895 RESID 344 (L): CB 41.382 41.382 41.682 -0.300 RESID 344 (L): H 7.772 7.772 7.851 -0.079 RESID 345 (L): N 116.801 116.801 116.053 0.748 RESID 345 (L): HA 3.513 3.513 3.871 -0.358 RESID 345 (L): C 178.221 178.221 178.165 0.056 RESID 345 (L): CA 56.568 56.568 56.574 -0.006 RESID 345 (L): CB 41.431 41.431 40.991 0.440 RESID 345 (L): H 7.546 7.546 7.574 -0.028 RESID 346 (S): N 112.511 112.511 111.946 0.565 RESID 346 (S): HA 4.542 4.542 4.473 0.069 RESID 346 (S): C 172.510 172.510 173.995 -1.485 RESID 346 (S): CA 58.891 58.891 58.331 0.560 RESID 346 (S): CB 63.993 63.993 63.534 0.459 RESID 346 (S): H 7.277 7.277 7.349 -0.072 RESID 347 (D): N 122.234 122.234 121.605 0.629 RESID 347 (D): HA 4.969 4.969 4.925 0.044 RESID 347 (D): C 175.703 175.703 175.317 0.386 RESID 347 (D): CA 52.761 52.761 53.486 -0.725 RESID 347 (D): CB 43.427 43.427 43.833 -0.406 RESID 347 (D): H 7.353 7.353 7.431 -0.078 RESID 348 (S): N 120.139 120.139 117.807 2.332 RESID 348 (S): HA 4.371 4.371 4.272 0.099 RESID 348 (S): C 176.259 176.259 176.142 0.117 RESID 348 (S): CA 61.131 61.131 60.375 0.756 RESID 348 (S): CB 63.177 63.177 63.692 -0.515 RESID 348 (S): H 8.691 8.691 8.700 -0.009 RESID 349 (R): N 122.716 122.716 124.643 -1.927 RESID 349 (R): HA 4.114 4.114 3.890 0.224 RESID 349 (R): C 178.154 178.154 177.774 0.380 RESID 349 (R): CA 58.531 58.531 58.084 0.447 RESID 349 (R): CB 29.794 29.794 28.185 1.609 RESID 349 (R): H 8.586 8.586 8.486 0.100 RESID 350 (Y): N 116.201 116.201 119.024 -2.823 RESID 350 (Y): HA 4.883 4.883 4.604 0.279 RESID 350 (Y): C 177.029 177.029 176.256 0.773 RESID 350 (Y): CA 58.741 58.741 55.859 2.882 RESID 350 (Y): CB 37.642 37.642 35.896 1.746 RESID 350 (Y): H 8.291 8.291 7.668 0.623 RESID 351 (E): N 120.803 120.803 120.542 0.261 RESID 351 (E): HA 4.466 4.466 4.351 0.115 RESID 351 (E): C 176.324 176.324 177.122 -0.798 RESID 351 (E): CA 59.132 59.132 58.640 0.492 RESID 351 (E): CB 29.864 29.864 28.806 1.058 RESID 351 (E): H 7.513 7.513 8.132 -0.619 RESID 352 (N): N 114.531 114.531 115.836 -1.305 RESID 352 (N): HA 4.492 4.492 4.638 -0.146 RESID 352 (N): C 174.497 174.497 175.764 -1.267 RESID 352 (N): CA 54.122 54.122 54.017 0.104 RESID 352 (N): CB 36.935 36.935 39.020 -2.085 RESID 352 (N): H 8.649 8.649 8.263 0.386 RESID 353 (F): N 115.501 115.501 116.621 -1.120 RESID 353 (F): HA 4.751 4.751 4.723 0.028 RESID 353 (F): C 176.442 176.442 175.218 1.224 RESID 353 (F): CB 41.502 41.502 41.776 -0.274 RESID 353 (F): H 8.555 8.555 8.264 0.291 RESID 354 (I): N 120.734 120.734 118.223 2.511 RESID 354 (I): HA 5.059 5.059 5.016 0.043 RESID 354 (I): C 179.332 179.332 173.137 6.195 RESID 354 (I): CA 59.831 59.831 60.472 -0.641 RESID 354 (I): CB 40.623 40.623 41.869 -1.246 RESID 354 (I): H 8.428 8.428 8.751 -0.323 RESID 355 (R): N 121.187 121.187 123.962 -2.775 RESID 355 (R): HA 4.904 4.904 4.846 0.058 RESID 355 (R): C 175.152 175.152 174.217 0.935 RESID 355 (R): CA 54.529 54.529 54.503 0.026 RESID 355 (R): CB 33.599 33.599 33.556 0.043 RESID 355 (R): H 8.671 8.671 8.896 -0.225 RESID 356 (W): N 122.024 122.024 122.276 -0.252 RESID 356 (W): HA 4.884 4.884 4.667 0.217 RESID 356 (W): C 176.642 176.642 176.608 0.034 RESID 356 (W): CA 57.960 57.960 58.055 -0.095 RESID 356 (W): CB 30.634 30.634 29.795 0.839 RESID 356 (W): H 9.159 9.159 8.883 0.276 RESID 357 (E): N 125.331 125.331 123.288 2.043 RESID 357 (E): HA 4.681 4.681 4.557 0.124 RESID 357 (E): C 176.775 176.775 176.843 -0.068 RESID 357 (E): CA 56.990 56.990 57.617 -0.627 RESID 357 (E): CB 31.579 31.579 31.194 0.385 RESID 357 (E): H 9.504 9.504 8.837 0.667 RESID 358 (D): N 116.213 116.213 121.625 -5.412 RESID 358 (D): HA 4.771 4.771 5.013 -0.242 RESID 358 (D): C 176.167 176.167 175.413 0.754 RESID 358 (D): CA 53.541 53.541 53.872 -0.331 RESID 358 (D): CB 41.932 41.932 41.823 0.109 RESID 358 (D): H 7.846 7.846 8.769 -0.923 RESID 359 (K): N 127.762 127.762 124.571 3.191 RESID 359 (K): HA 3.157 3.157 2.892 0.265 RESID 359 (K): C 178.776 178.776 177.564 1.212 RESID 359 (K): CA 60.229 60.229 59.411 0.818 RESID 359 (K): CB 32.734 32.734 31.854 0.880 RESID 359 (K): H 9.216 9.216 8.725 0.491 RESID 360 (E): N 119.601 119.601 116.387 3.214 RESID 360 (E): HA 3.925 3.925 3.964 -0.039 RESID 360 (E): C 178.684 178.684 178.695 -0.011 RESID 360 (E): CA 59.570 59.570 59.033 0.537 RESID 360 (E): CB 29.177 29.177 29.336 -0.159 RESID 360 (E): H 8.340 8.340 8.594 -0.254 RESID 361 (S): N 113.301 113.301 114.181 -0.880 RESID 361 (S): HA 4.494 4.494 4.436 0.058 RESID 361 (S): C 172.357 172.357 174.372 -2.015 RESID 361 (S): CA 58.807 58.807 58.982 -0.175 RESID 361 (S): CB 63.768 63.768 63.285 0.483 RESID 361 (S): H 7.463 7.463 8.037 -0.574 RESID 362 (K): N 115.170 115.170 114.735 0.435 RESID 362 (K): HA 3.910 3.910 4.335 -0.425 RESID 362 (K): C 175.500 175.500 175.120 0.380 RESID 362 (K): CA 57.630 57.630 57.001 0.629 RESID 362 (K): CB 29.801 29.801 30.183 -0.382 RESID 362 (K): H 7.752 7.752 7.840 -0.088 RESID 363 (I): N 118.274 118.274 121.161 -2.887 RESID 363 (I): HA 5.375 5.375 5.107 0.268 RESID 363 (I): C 177.068 177.068 175.660 1.408 RESID 363 (I): CA 60.428 60.428 60.080 0.348 RESID 363 (I): CB 40.206 40.206 37.572 2.634 RESID 363 (I): H 8.262 8.262 8.178 0.084 RESID 364 (F): N 128.285 128.285 126.549 1.736 RESID 364 (F): HA 5.566 5.566 5.227 0.339 RESID 364 (F): C 179.560 179.560 172.966 6.594 RESID 364 (F): CA 55.080 55.080 55.042 0.038 RESID 364 (F): CB 44.097 44.097 42.440 1.657 RESID 364 (F): H 9.936 9.936 9.317 0.619 RESID 365 (R): N 120.953 120.953 123.325 -2.372 RESID 365 (R): HA 5.484 5.484 4.608 0.876 RESID 365 (R): C 176.522 176.522 174.608 1.914 RESID 365 (R): CA 53.584 53.584 53.693 -0.109 RESID 365 (R): CB 36.439 36.439 33.516 2.923 RESID 365 (R): H 9.430 9.430 9.076 0.354 RESID 366 (I): N 125.455 125.455 128.508 -3.053 RESID 366 (I): HA 4.201 4.201 4.046 0.155 RESID 366 (I): C 173.923 173.923 175.027 -1.104 RESID 366 (I): CA 63.110 63.110 62.084 1.026 RESID 366 (I): CB 37.964 37.964 37.410 0.554 RESID 366 (I): H 8.639 8.639 8.360 0.279 RESID 367 (V): N 129.251 129.251 128.196 1.055 RESID 367 (V): HA 3.674 3.674 3.870 -0.196 RESID 367 (V): C 175.948 175.948 176.093 -0.145 RESID 367 (V): CA 64.171 64.171 64.578 -0.407 RESID 367 (V): CB 32.870 32.870 32.123 0.747 RESID 367 (V): H 7.839 7.839 8.523 -0.684 RESID 368 (D): N 114.991 114.991 119.336 -4.345 RESID 368 (D): HA 5.213 5.213 4.984 0.229 RESID 368 (D): CA 50.242 50.242 50.777 -0.535 RESID 368 (D): CB 42.169 42.169 42.128 0.041 RESID 368 (D): H 7.279 7.279 7.924 -0.645 RESID 369 (P): HA 3.794 3.794 4.247 -0.453 RESID 369 (P): C 178.037 178.037 178.165 -0.128 RESID 369 (P): CA 65.619 65.619 65.617 0.002 RESID 369 (P): CB 31.057 31.057 31.702 -0.645 RESID 370 (N): N 115.439 115.439 115.657 -0.218 RESID 370 (N): HA 4.596 4.596 4.623 -0.027 RESID 370 (N): C 178.570 178.570 177.866 0.704 RESID 370 (N): CA 56.501 56.501 56.609 -0.108 RESID 370 (N): CB 38.012 38.012 38.237 -0.225 RESID 370 (N): H 8.121 8.121 8.566 -0.445 RESID 371 (G): N 111.317 111.317 108.621 2.696 RESID 371 (G): C 176.090 176.090 176.696 -0.606 RESID 371 (G): CA 47.932 47.932 46.813 1.119 RESID 371 (G): H 8.622 8.622 8.738 -0.116 RESID 372 (L): N 122.892 122.892 123.946 -1.054 RESID 372 (L): HA 4.031 4.031 4.292 -0.261 RESID 372 (L): C 177.766 177.766 178.791 -1.025 RESID 372 (L): CA 57.830 57.830 57.773 0.057 RESID 372 (L): CB 42.132 42.132 41.316 0.816 RESID 372 (L): H 8.881 8.881 8.572 0.309 RESID 373 (A): N 120.112 120.112 121.498 -1.386 RESID 373 (A): HA 4.458 4.458 4.154 0.304 RESID 373 (A): C 179.093 179.093 180.130 -1.037 RESID 373 (A): CA 55.451 55.451 55.233 0.218 RESID 373 (A): CB 18.324 18.324 18.453 -0.129 RESID 373 (A): H 8.072 8.072 8.800 -0.728 RESID 374 (R): N 117.916 117.916 118.690 -0.774 RESID 374 (R): HA 4.093 4.093 4.179 -0.086 RESID 374 (R): C 179.473 179.473 179.146 0.327 RESID 374 (R): CA 59.372 59.372 59.321 0.051 RESID 374 (R): CB 30.114 30.114 30.245 -0.131 RESID 374 (R): H 7.769 7.769 7.742 0.027 RESID 375 (L): N 121.489 121.489 121.628 -0.139 RESID 375 (L): HA 4.007 4.007 4.002 0.005 RESID 375 (L): C 180.049 180.049 178.869 1.180 RESID 375 (L): CA 58.390 58.390 58.276 0.114 RESID 375 (L): CB 41.552 41.552 41.749 -0.197 RESID 375 (L): H 7.903 7.903 8.536 -0.633 RESID 376 (W): N 121.466 121.466 121.203 0.263 RESID 376 (W): HA 4.089 4.089 3.772 0.317 RESID 376 (W): C 177.939 177.939 178.480 -0.541 RESID 376 (W): CA 60.022 60.022 60.784 -0.762 RESID 376 (W): CB 28.817 28.817 29.064 -0.246 RESID 376 (W): H 8.633 8.633 8.876 -0.243 RESID 377 (G): N 105.142 105.142 106.090 -0.948 RESID 377 (G): C 176.128 176.128 175.734 0.394 RESID 377 (G): CA 48.035 48.035 47.084 0.951 RESID 377 (G): H 8.828 8.828 8.845 -0.017 RESID 378 (N): N 120.327 120.327 121.309 -0.982 RESID 378 (N): HA 4.402 4.402 4.371 0.031 RESID 378 (N): C 178.625 178.625 177.743 0.882 RESID 378 (N): CA 56.231 56.231 55.621 0.610 RESID 378 (N): CB 38.132 38.132 38.414 -0.282 RESID 378 (N): H 8.212 8.212 8.207 0.005 RESID 379 (H): N 121.871 121.871 119.351 2.520 RESID 379 (H): HA 4.205 4.205 4.231 -0.026 RESID 379 (H): C 176.086 176.086 175.269 0.817 RESID 379 (H): CA 59.390 59.390 58.196 1.194 RESID 379 (H): CB 29.564 29.564 29.573 -0.009 RESID 379 (H): H 8.094 8.094 7.499 0.595 RESID 380 (K): N 115.181 115.181 117.062 -1.881 RESID 380 (K): HA 3.911 3.911 4.098 -0.187 RESID 380 (K): C 175.348 175.348 175.175 0.173 RESID 380 (K): CA 53.632 53.632 53.841 -0.209 RESID 380 (K): CB 30.742 30.742 30.509 0.233 RESID 380 (K): H 7.482 7.482 7.100 0.382 RESID 381 (N): N 116.362 116.362 113.053 3.309 RESID 381 (N): HA 4.259 4.259 4.121 0.138 RESID 381 (N): C 174.400 174.400 174.476 -0.076 RESID 381 (N): CA 54.312 54.312 54.362 -0.050 RESID 381 (N): CB 37.272 37.272 36.584 0.688 RESID 381 (N): H 7.753 7.753 7.623 0.130 RESID 382 (R): N 117.723 117.723 118.776 -1.053 RESID 382 (R): HA 4.658 4.658 4.689 -0.031 RESID 382 (R): C 176.209 176.209 175.742 0.467 RESID 382 (R): CA 53.668 53.668 53.760 -0.092 RESID 382 (R): CB 32.212 32.212 32.301 -0.089 RESID 382 (R): H 8.476 8.476 7.910 0.566 RESID 383 (T): N 114.109 114.109 115.713 -1.604 RESID 383 (T): HA 4.221 4.221 4.382 -0.161 RESID 383 (T): C 174.644 174.644 176.027 -1.383 RESID 383 (T): CA 62.187 62.187 63.023 -0.836 RESID 383 (T): CB 69.710 69.710 69.365 0.344 RESID 383 (T): H 8.333 8.333 8.354 -0.021 RESID 384 (N): N 118.768 118.768 121.453 -2.685 RESID 384 (N): HA 4.609 4.609 4.829 -0.220 RESID 384 (N): C 174.975 174.975 173.902 1.073 RESID 384 (N): CA 53.193 53.193 52.743 0.450 RESID 384 (N): CB 37.632 37.632 37.482 0.150 RESID 384 (N): H 8.521 8.521 8.390 0.131 RESID 385 (M): N 119.621 119.621 121.660 -2.039 RESID 385 (M): HA 4.566 4.566 4.393 0.173 RESID 385 (M): C 175.078 175.078 175.206 -0.128 RESID 385 (M): CA 55.298 55.298 55.382 -0.084 RESID 385 (M): CB 31.244 31.244 32.548 -1.304 RESID 385 (M): H 8.162 8.162 7.604 0.558 RESID 386 (T): N 113.114 113.114 122.745 -9.631 RESID 386 (T): HA 4.824 4.824 4.498 0.326 RESID 386 (T): C 175.549 175.549 175.219 0.330 RESID 386 (T): CA 59.060 59.060 61.438 -2.378 RESID 386 (T): CB 72.290 72.290 70.530 1.760 RESID 386 (T): H 7.031 7.031 8.017 -0.986 RESID 387 (Y): N 123.401 123.401 125.022 -1.621 RESID 387 (Y): HA 4.134 4.134 4.199 -0.065 RESID 387 (Y): C 177.304 177.304 177.453 -0.149 RESID 387 (Y): CA 62.300 62.300 63.366 -1.066 RESID 387 (Y): CB 37.359 37.359 38.545 -1.186 RESID 387 (Y): H 9.691 9.691 9.030 0.661 RESID 388 (E): N 120.999 120.999 117.387 3.612 RESID 388 (E): HA 3.823 3.823 4.116 -0.293 RESID 388 (E): C 179.213 179.213 178.377 0.836 RESID 388 (E): CA 60.477 60.477 59.852 0.625 RESID 388 (E): CB 28.895 28.895 29.279 -0.384 RESID 388 (E): H 8.838 8.838 8.655 0.183 RESID 389 (K): N 118.962 118.962 116.305 2.657 RESID 389 (K): HA 3.939 3.939 4.099 -0.160 RESID 389 (K): C 178.797 178.797 177.977 0.820 RESID 389 (K): CA 60.065 60.065 58.838 1.227 RESID 389 (K): CB 33.378 33.378 32.380 0.998 RESID 389 (K): H 7.506 7.506 8.017 -0.511 RESID 390 (M): N 120.087 120.087 118.732 1.355 RESID 390 (M): HA 3.869 3.869 4.453 -0.584 RESID 390 (M): C 178.146 178.146 177.479 0.667 RESID 390 (M): CA 59.776 59.776 57.989 1.787 RESID 390 (M): CB 33.462 33.462 33.052 0.410 RESID 390 (M): H 8.051 8.051 7.954 0.097 RESID 391 (S): N 114.537 114.537 116.506 -1.969 RESID 391 (S): HA 3.786 3.786 3.839 -0.053 RESID 391 (S): C 176.380 176.380 175.752 0.628 RESID 391 (S): CA 61.600 61.600 61.780 -0.180 RESID 391 (S): CB 62.251 62.251 62.562 -0.311 RESID 391 (S): H 8.853 8.853 8.651 0.202 RESID 392 (R): N 122.214 122.214 120.184 2.030 RESID 392 (R): HA 3.928 3.928 4.006 -0.078 RESID 392 (R): C 178.732 178.732 177.336 1.396 RESID 392 (R): CA 59.490 59.490 58.499 0.991 RESID 392 (R): CB 30.207 30.207 29.407 0.801 RESID 392 (R): H 7.471 7.471 7.523 -0.052 RESID 393 (A): N 121.091 121.091 119.724 1.367 RESID 393 (A): HA 4.162 4.162 4.211 -0.049 RESID 393 (A): C 179.699 179.699 179.444 0.255 RESID 393 (A): CA 54.722 54.722 54.185 0.537 RESID 393 (A): CB 18.154 18.154 18.698 -0.544 RESID 393 (A): H 7.376 7.376 7.336 0.040 RESID 394 (L): N 117.568 117.568 118.936 -1.368 RESID 394 (L): HA 3.777 3.777 3.011 0.766 RESID 394 (L): C 178.085 178.085 178.203 -0.118 RESID 394 (L): CA 58.075 58.075 56.691 1.384 RESID 394 (L): CB 41.052 41.052 41.052 -0.000 RESID 394 (L): H 7.853 7.853 6.971 0.882 RESID 395 (R): N 116.111 116.111 118.253 -2.142 RESID 395 (R): HA 3.529 3.529 3.779 -0.250 RESID 395 (R): C 179.519 179.519 178.532 0.987 RESID 395 (R): CA 59.133 59.133 58.611 0.522 RESID 395 (R): CB 30.004 30.004 29.384 0.620 RESID 395 (R): H 7.521 7.521 8.107 -0.586 RESID 396 (H): N 118.081 118.081 116.839 1.242 RESID 396 (H): HA 4.436 4.436 4.459 -0.023 RESID 396 (H): C 177.826 177.826 177.777 0.049 RESID 396 (H): CA 59.063 59.063 59.606 -0.543 RESID 396 (H): CB 30.154 30.154 30.097 0.057 RESID 396 (H): H 7.241 7.241 7.614 -0.373 RESID 397 (Y): N 116.301 116.301 119.294 -2.993 RESID 397 (Y): HA 4.128 4.128 4.256 -0.128 RESID 397 (Y): C 179.075 179.075 178.039 1.036 RESID 397 (Y): CA 61.525 61.525 58.866 2.659 RESID 397 (Y): CB 37.522 37.522 36.612 0.910 RESID 397 (Y): H 7.532 7.532 7.640 -0.108 RESID 398 (Y): N 121.389 121.389 117.821 3.568 RESID 398 (Y): HA 5.474 5.474 4.713 0.761 RESID 398 (Y): C 172.285 172.285 178.098 -5.813 RESID 398 (Y): CA 57.651 57.651 59.192 -1.541 RESID 398 (Y): CB 37.055 37.055 37.479 -0.424 RESID 398 (Y): H 8.061 8.061 7.521 0.540 RESID 399 (K): N 121.098 121.098 117.801 3.297 RESID 399 (K): HA 4.125 4.125 4.267 -0.142 RESID 399 (K): C 178.122 178.122 178.295 -0.173 RESID 399 (K): CA 58.801 58.801 56.772 2.029 RESID 399 (K): CB 32.242 32.242 32.250 -0.008 RESID 399 (K): H 7.799 7.799 7.741 0.058 RESID 400 (L): N 116.117 116.117 117.855 -1.738 RESID 400 (L): HA 4.312 4.312 4.325 -0.013 RESID 400 (L): C 175.903 175.903 176.225 -0.322 RESID 400 (L): CA 54.642 54.642 55.081 -0.439 RESID 400 (L): CB 42.796 42.796 41.870 0.927 RESID 400 (L): H 7.257 7.257 7.819 -0.562 RESID 401 (N): N 115.181 115.181 114.471 0.710 RESID 401 (N): HA 4.368 4.368 4.382 -0.014 RESID 401 (N): C 173.597 173.597 176.263 -2.666 RESID 401 (N): CA 54.622 54.622 54.331 0.291 RESID 401 (N): CB 37.252 37.252 37.263 -0.011 RESID 401 (N): H 8.061 8.061 7.439 0.622 RESID 402 (I): N 114.031 114.031 118.359 -4.328 RESID 402 (I): HA 4.128 4.128 3.925 0.203 RESID 402 (I): C 176.467 176.467 175.393 1.074 RESID 402 (I): CA 63.720 63.720 64.614 -0.894 RESID 402 (I): CB 40.491 40.491 39.039 1.452 RESID 402 (I): H 8.104 8.104 8.300 -0.196 RESID 403 (I): N 116.973 116.973 117.254 -0.281 RESID 403 (I): HA 5.014 5.014 5.220 -0.206 RESID 403 (I): C 174.039 174.039 174.104 -0.065 RESID 403 (I): CA 59.357 59.357 59.496 -0.140 RESID 403 (I): CB 43.362 43.362 41.206 2.156 RESID 403 (I): H 7.099 7.099 7.511 -0.412 RESID 404 (R): N 123.639 123.639 125.598 -1.959 RESID 404 (R): HA 4.771 4.771 4.825 -0.054 RESID 404 (R): C 174.917 174.917 174.169 0.748 RESID 404 (R): CA 54.261 54.261 54.315 -0.054 RESID 404 (R): CB 34.689 34.689 33.491 1.198 RESID 404 (R): H 8.983 8.983 8.408 0.575 RESID 405 (K): N 125.665 125.665 122.764 2.901 RESID 405 (K): HA 4.071 4.071 4.613 -0.542 RESID 405 (K): C 176.525 176.525 176.559 -0.034 RESID 405 (K): CA 56.470 56.470 56.251 0.220 RESID 405 (K): CB 32.649 32.649 32.832 -0.183 RESID 405 (K): H 8.263 8.263 8.315 -0.052 RESID 406 (E): N 128.072 128.072 124.714 3.358 RESID 406 (E): HA 4.432 4.432 4.377 0.055 RESID 406 (E): CA 53.747 53.747 54.301 -0.554 RESID 406 (E): CB 29.914 29.914 29.233 0.681 RESID 406 (E): H 8.024 8.024 8.397 -0.373 RESID 407 (P): HA 4.282 4.282 4.247 0.035 RESID 407 (P): C 177.719 177.719 177.697 0.022 RESID 407 (P): CA 63.407 63.407 64.117 -0.710 RESID 407 (P): CB 32.184 32.184 31.192 0.992 RESID 408 (G): N 109.716 109.716 112.818 -3.102 RESID 408 (G): C 174.053 174.053 174.310 -0.257 RESID 408 (G): CA 45.519 45.519 44.870 0.649 RESID 408 (G): H 8.531 8.531 8.726 -0.195 RESID 409 (Q): N 116.964 116.964 119.713 -2.749 RESID 409 (Q): HA 4.488 4.488 4.496 -0.008 RESID 409 (Q): C 175.390 175.390 176.076 -0.686 RESID 409 (Q): CA 54.359 54.359 54.933 -0.574 RESID 409 (Q): CB 31.202 31.202 30.201 1.001 RESID 409 (Q): H 7.559 7.559 7.906 -0.347 RESID 410 (R): N 120.457 120.457 121.314 -0.857 RESID 410 (R): HA 4.262 4.262 4.246 0.016 RESID 410 (R): C 176.270 176.270 177.531 -1.261 RESID 410 (R): CA 56.821 56.821 57.263 -0.442 RESID 410 (R): CB 31.502 31.502 29.388 2.114 RESID 410 (R): H 8.251 8.251 8.611 -0.360 RESID 411 (L): N 119.348 119.348 120.647 -1.299 RESID 411 (L): HA 4.023 4.023 4.345 -0.322 RESID 411 (L): C 173.279 173.279 175.064 -1.785 RESID 411 (L): CA 55.030 55.030 53.883 1.147 RESID 411 (L): CB 40.335 40.335 40.840 -0.505 RESID 411 (L): H 8.435 8.435 8.234 0.201 RESID 412 (L): N 119.070 119.070 121.334 -2.264 RESID 412 (L): HA 5.013 5.013 4.370 0.643 RESID 412 (L): C 175.361 175.361 175.588 -0.227 RESID 412 (L): CA 53.212 53.212 53.690 -0.478 RESID 412 (L): CB 45.471 45.471 41.475 3.996 RESID 412 (L): H 6.751 6.751 7.304 -0.553 RESID 413 (F): N 122.184 122.184 124.708 -2.524 RESID 413 (F): HA 4.865 4.865 5.327 -0.462 RESID 413 (F): C 172.849 172.849 174.576 -1.727 RESID 413 (F): CA 55.921 55.921 54.423 1.498 RESID 413 (F): CB 44.569 44.569 42.657 1.912 RESID 413 (F): H 8.661 8.661 8.888 -0.227 RESID 414 (R): N 119.461 119.461 119.689 -0.228 RESID 414 (R): HA 5.581 5.581 5.400 0.181 RESID 414 (R): C 177.641 177.641 174.957 2.684 RESID 414 (R): CA 54.239 54.239 55.330 -1.091 RESID 414 (R): CB 36.198 36.198 34.136 2.062 RESID 414 (R): H 9.098 9.098 8.815 0.283 RESID 415 (F): N 124.274 124.274 127.714 -3.440 RESID 415 (F): HA 5.027 5.027 5.149 -0.122 RESID 415 (F): C 176.117 176.117 176.125 -0.008 RESID 415 (F): CA 59.657 59.657 59.258 0.399 RESID 415 (F): CB 40.819 40.819 38.370 2.449 RESID 415 (F): H 8.928 8.928 9.416 -0.488 RESID 416 (M): N 121.081 121.081 122.409 -1.328 RESID 416 (M): HA 4.656 4.656 4.334 0.322 RESID 416 (M): C 176.444 176.444 176.610 -0.166 RESID 416 (M): CA 54.681 54.681 57.745 -3.064 RESID 416 (M): CB 31.698 31.698 33.026 -1.328 RESID 416 (M): H 8.676 8.676 8.568 0.108 RESID 417 (K): N 117.772 117.772 114.596 3.176 RESID 417 (K): HA 4.899 4.899 4.751 0.148 RESID 417 (K): C 175.621 175.621 174.919 0.702 RESID 417 (K): CA 54.522 54.522 54.620 -0.098 RESID 417 (K): CB 37.905 37.905 35.596 2.309 RESID 417 (K): H 7.624 7.624 7.391 0.233 RESID 418 (T): N 112.426 112.426 111.124 1.302 RESID 418 (T): HA 4.372 4.372 4.514 -0.142 RESID 418 (T): CA 59.786 59.786 58.671 1.115 RESID 418 (T): CB 68.040 68.040 68.109 -0.069 RESID 418 (T): H 8.787 8.787 9.249 -0.462 RESID 419 (P): HA 3.654 3.654 3.364 0.290 RESID 419 (P): C 177.412 177.412 178.528 -1.116 RESID 419 (P): CA 65.712 65.712 66.656 -0.944 RESID 419 (P): CB 31.762 31.762 31.656 0.106 RESID 420 (D): N 114.221 114.221 115.043 -0.822 RESID 420 (D): HA 4.224 4.224 4.299 -0.075 RESID 420 (D): C 178.341 178.341 178.472 -0.131 RESID 420 (D): CA 56.657 56.657 57.285 -0.628 RESID 420 (D): CB 40.642 40.642 40.546 0.096 RESID 420 (D): H 7.958 7.958 8.621 -0.663 RESID 421 (E): N 119.443 119.443 118.420 1.023 RESID 421 (E): HA 4.006 4.006 4.029 -0.023 RESID 421 (E): C 179.238 179.238 178.374 0.864 RESID 421 (E): CA 58.458 58.458 58.543 -0.085 RESID 421 (E): CB 30.774 30.774 29.715 1.059 RESID 421 (E): H 7.628 7.628 7.523 0.105 RESID 422 (I): N 120.617 120.617 118.349 2.268 RESID 422 (I): HA 3.589 3.589 3.573 0.016 RESID 422 (I): C 178.124 178.124 178.027 0.097 RESID 422 (I): CA 63.878 63.878 64.337 -0.459 RESID 422 (I): CB 38.142 38.142 37.734 0.408 RESID 422 (I): H 7.896 7.896 7.449 0.447 RESID 423 (M): N 117.857 117.857 118.208 -0.351 RESID 423 (M): HA 4.365 4.365 4.244 0.121 RESID 423 (M): C 177.009 177.009 177.707 -0.698 RESID 423 (M): CA 56.527 56.527 58.735 -2.208 RESID 423 (M): CB 32.617 32.617 32.572 0.045 RESID 423 (M): H 8.161 8.161 8.583 -0.422 RESID 424 (S): N 114.591 114.591 112.722 1.869 RESID 424 (S): HA 4.406 4.406 4.463 -0.057 RESID 424 (S): C 175.262 175.262 174.399 0.863 RESID 424 (S): CA 59.482 59.482 57.908 1.573 RESID 424 (S): CB 63.466 63.466 63.173 0.293 RESID 424 (S): H 7.744 7.744 7.590 0.154 RESID 425 (G): N 109.590 109.590 109.808 -0.218 RESID 425 (G): C 174.197 174.197 173.499 0.698 RESID 425 (G): CA 45.122 45.122 45.143 -0.021 RESID 425 (G): H 7.970 7.970 8.032 -0.062 RESID 426 (R): N 119.792 119.792 121.666 -1.874 RESID 426 (R): HA 4.567 4.567 5.003 -0.436 RESID 426 (R): C 177.866 177.866 177.010 0.856 RESID 426 (R): CA 55.757 55.757 53.943 1.814 RESID 426 (R): CB 30.059 30.059 28.072 1.987 RESID 426 (R): H 8.144 8.144 8.466 -0.322 RESID 427 (T): N 114.770 114.770 112.670 2.100 RESID 427 (T): HA 4.221 4.221 4.297 -0.076 RESID 427 (T): C 175.449 175.449 175.454 -0.005 RESID 427 (T): CA 63.411 63.411 65.570 -2.159 RESID 427 (T): CB 69.080 69.080 68.945 0.135 RESID 427 (T): H 8.427 8.427 7.806 0.621 RESID 428 (D): N 122.017 122.017 122.241 -0.224 RESID 428 (D): HA 4.404 4.404 4.307 0.097 RESID 428 (D): C 178.042 178.042 178.333 -0.291 RESID 428 (D): CA 56.438 56.438 57.261 -0.823 RESID 428 (D): CB 40.012 40.012 40.139 -0.127 RESID 428 (D): H 8.659 8.659 8.662 -0.003 RESID 429 (R): N 120.083 120.083 119.513 0.570 RESID 429 (R): HA 4.190 4.190 4.190 0.000 RESID 429 (R): C 178.236 178.236 178.556 -0.320 RESID 429 (R): CA 58.307 58.307 58.907 -0.600 RESID 429 (R): CB 30.073 30.073 30.123 -0.050 RESID 429 (R): H 8.011 8.011 8.255 -0.244 RESID 430 (L): N 119.784 119.784 120.405 -0.621 RESID 430 (L): HA 4.048 4.048 4.103 -0.055 RESID 430 (L): C 178.209 178.209 178.785 -0.576 RESID 430 (L): CA 57.535 57.535 57.878 -0.343 RESID 430 (L): CB 42.218 42.218 41.883 0.335 RESID 430 (L): H 7.667 7.667 7.628 0.039 RESID 431 (E): N 119.434 119.434 118.884 0.550 RESID 431 (E): HA 3.962 3.962 4.030 -0.068 RESID 431 (E): C 178.773 178.773 179.296 -0.523 RESID 431 (E): CA 59.470 59.470 59.383 0.087 RESID 431 (E): CB 29.667 29.667 29.584 0.083 RESID 431 (E): H 8.339 8.339 8.701 -0.362 RESID 432 (H): N 118.026 118.026 118.745 -0.719 RESID 432 (H): HA 4.463 4.463 4.452 0.011 RESID 432 (H): C 177.322 177.322 177.578 -0.256 RESID 432 (H): CA 58.432 58.432 58.988 -0.556 RESID 432 (H): CB 29.237 29.237 30.321 -1.084 RESID 432 (H): H 7.995 7.995 7.619 0.376 RESID 433 (L): N 120.785 120.785 120.715 0.070 RESID 433 (L): HA 3.971 3.971 3.982 -0.011 RESID 433 (L): C 179.014 179.014 178.469 0.545 RESID 433 (L): CA 57.570 57.570 57.697 -0.127 RESID 433 (L): CB 41.606 41.606 41.238 0.368 RESID 433 (L): H 8.077 8.077 8.415 -0.338 RESID 434 (E): N 119.107 119.107 119.658 -0.551 RESID 434 (E): HA 4.025 4.025 3.901 0.124 RESID 434 (E): C 178.187 178.187 178.813 -0.626 RESID 434 (E): CA 60.221 60.221 60.653 -0.431 RESID 434 (E): CB 30.104 30.104 29.366 0.739 RESID 434 (E): H 8.443 8.443 8.588 -0.145 RESID 435 (S): N 114.129 114.129 112.372 1.757 RESID 435 (S): HA 4.204 4.204 4.014 0.190 RESID 435 (S): C 175.924 175.924 176.410 -0.486 RESID 435 (S): CA 61.303 61.303 62.116 -0.813 RESID 435 (S): CB 63.070 63.070 62.751 0.319 RESID 435 (S): H 8.041 8.041 8.389 -0.348 RESID 436 (Q): N 120.201 120.201 120.401 -0.200 RESID 436 (Q): HA 4.124 4.124 4.061 0.063 RESID 436 (Q): C 178.242 178.242 178.363 -0.121 RESID 436 (Q): CA 58.242 58.242 58.322 -0.080 RESID 436 (Q): CB 29.001 29.001 29.122 -0.121 RESID 436 (Q): H 7.823 7.823 7.660 0.163 RESID 437 (V): N 117.503 117.503 121.012 -3.509 RESID 437 (V): HA 3.955 3.955 3.945 0.010 RESID 437 (V): C 177.462 177.462 177.202 0.260 RESID 437 (V): CA 64.414 64.414 65.543 -1.129 RESID 437 (V): CB 32.192 32.192 31.979 0.213 RESID 437 (V): H 7.711 7.711 8.394 -0.683 RESID 438 (L): HA 4.072 4.072 4.119 -0.047 RESID 438 (L): C 177.614 177.614 177.712 -0.098 RESID 438 (L): CA 56.521 56.521 56.684 -0.163 RESID 438 (L): CB 42.149 42.149 41.504 0.645 RESID 439 (D): N 118.500 118.500 116.689 1.811 RESID 439 (D): HA 4.685 4.685 4.586 0.099 RESID 439 (D): C 176.372 176.372 177.006 -0.634 RESID 439 (D): CA 54.653 54.653 54.237 0.416 RESID 439 (D): CB 41.425 41.425 41.512 -0.087 RESID 439 (D): H 7.872 7.872 7.434 0.438 RESID 440 (E): N 120.701 120.701 118.430 2.271 RESID 440 (E): HA 4.188 4.188 3.984 0.204 RESID 440 (E): C 176.739 176.739 177.010 -0.271 RESID 440 (E): CA 57.310 57.310 58.427 -1.117 RESID 440 (E): CB 30.091 30.091 29.859 0.232 RESID 440 (E): H 7.929 7.929 7.720 0.209 RESID 441 (Q): N 120.829 120.829 116.900 3.929 RESID 441 (Q): HA 4.341 4.341 4.377 -0.036 RESID 441 (Q): C 176.214 176.214 177.082 -0.868 RESID 441 (Q): CA 56.103 56.103 55.575 0.528 RESID 441 (Q): CB 29.607 29.607 28.574 1.033 RESID 441 (Q): H 8.434 8.434 7.799 0.635 RESID 442 (T): N 114.861 114.861 119.977 -5.116 RESID 442 (T): HA 4.258 4.258 4.152 0.106 RESID 442 (T): C 174.095 174.095 174.714 -0.619 RESID 442 (T): CA 62.140 62.140 64.501 -2.361 RESID 442 (T): CB 69.870 69.870 69.353 0.517 RESID 442 (T): H 8.038 8.038 8.689 -0.651 RESID 443 (Y): N 122.709 122.709 114.808 7.901 RESID 443 (Y): HA 4.552 4.552 4.807 -0.255 RESID 443 (Y): C 175.303 175.303 174.448 0.855 RESID 443 (Y): CA 57.921 57.921 55.828 2.093 RESID 443 (Y): CB 38.982 38.982 37.622 1.360 RESID 443 (Y): H 8.171 8.171 7.345 0.826 RESID 444 (Q): N 122.768 122.768 117.576 5.192 RESID 444 (Q): HA 4.284 4.284 3.818 0.466 RESID 444 (Q): C 175.372 175.372 174.875 0.497 RESID 444 (Q): CA 55.543 55.543 56.755 -1.212 RESID 444 (Q): CB 29.894 29.894 27.106 2.788 RESID 444 (Q): H 8.202 8.202 8.081 0.121 RESID 445 (E): N 122.370 122.370 118.133 4.237 RESID 445 (E): HA 4.225 4.225 2.498 1.727 RESID 445 (E): C 176.058 176.058 175.672 0.386 RESID 445 (E): CA 56.612 56.612 56.465 0.147 RESID 445 (E): CB 30.517 30.517 29.497 1.020 RESID 445 (E): H 8.371 8.371 7.677 0.694 RESID 446 (D): N 121.090 121.090 125.976 -4.886 RESID 446 (D): HA 4.595 4.595 4.555 0.040 RESID 446 (D): C 175.872 175.872 175.495 0.377 RESID 446 (D): CA 54.382 54.382 55.637 -1.255 RESID 446 (D): CB 41.402 41.402 42.125 -0.723 RESID 446 (D): H 8.336 8.336 8.365 -0.029 RESID 447 (E): N 121.977 121.977 117.707 4.270 RESID 447 (E): HA 4.575 4.575 4.796 -0.221 RESID 447 (E): CA 54.442 54.442 53.254 1.188 RESID 447 (E): CB 30.254 30.254 30.350 -0.096 RESID 447 (E): H 8.194 8.194 7.611 0.583 RESID 448 (P): HA 4.461 4.461 4.724 -0.263 RESID 448 (P): C 177.160 177.160 176.328 0.832 RESID 448 (P): CA 63.371 63.371 62.971 0.400 RESID 448 (P): CB 32.302 32.302 30.832 1.470 RESID 449 (T): N 114.788 114.788 119.024 -4.236 RESID 449 (T): HA 4.292 4.292 4.293 -0.001 RESID 449 (T): C 174.664 174.664 173.627 1.037 RESID 449 (T): CA 62.117 62.117 62.885 -0.768 RESID 449 (T): CB 69.861 69.861 69.427 0.434 RESID 449 (T): H 8.235 8.235 8.308 -0.073 RESID 450 (I): N 123.074 123.074 126.808 -3.734 RESID 450 (I): HA 4.169 4.169 4.223 -0.054 RESID 450 (I): C 175.683 175.683 175.450 0.233 RESID 450 (I): CA 60.987 60.987 59.240 1.747 RESID 450 (I): CB 38.983 38.983 36.687 2.296 RESID 450 (I): H 8.043 8.043 8.443 -0.400 RESID 451 (A): N 128.011 128.011 130.424 -2.413 RESID 451 (A): HA 4.332 4.332 4.446 -0.114 RESID 451 (A): C 177.333 177.333 176.525 0.808 RESID 451 (A): CA 52.364 52.364 52.707 -0.343 RESID 451 (A): CB 19.534 19.534 19.851 -0.317 RESID 451 (A): H 8.277 8.277 8.518 -0.241 RESID 452 (S): N 116.575 116.575 111.834 4.741 RESID 452 (S): HA 4.672 4.672 4.585 0.087 RESID 452 (S): CA 56.230 56.230 56.572 -0.342 RESID 452 (S): CB 63.460 63.460 63.860 -0.400 RESID 452 (S): H 8.161 8.161 7.090 1.071 RESID 453 (P): HA 4.395 4.395 4.409 -0.014 RESID 453 (P): C 176.993 176.993 175.611 1.382 RESID 453 (P): CA 63.303 63.303 63.692 -0.389 RESID 453 (P): CB 32.149 32.149 30.605 1.544 RESID 454 (V): N 119.733 119.733 120.325 -0.592 RESID 454 (V): HA 4.010 4.010 4.378 -0.368 RESID 454 (V): CA 62.674 62.674 61.962 0.712 RESID 454 (V): CB 32.669 32.669 32.763 -0.094 RESID 454 (V): H 8.058 8.058 8.174 -0.116 RESID 455 (G): N 111.901 111.901 108.461 3.440 RESID 455 (G): CA 45.152 45.152 44.705 0.447 RESID 455 (G): H 8.255 8.255 7.424 0.831 RESID 456 (W): N 122.405 122.405 121.243 1.162 RESID 456 (W): HA 4.929 4.929 5.253 -0.324 RESID 456 (W): CA 55.029 55.029 52.880 2.149 RESID 456 (W): CB 29.383 29.383 28.791 0.592 RESID 456 (W): H 7.906 7.906 7.758 0.148 RESID 457 (P): HA 4.429 4.429 3.457 0.972 RESID 457 (P): C 175.951 175.951 176.175 -0.224 RESID 457 (P): CA 63.558 63.558 63.971 -0.413 RESID 457 (P): CB 31.932 31.932 31.980 -0.049 N HA C CA CB H RESID 336 (L): 3.433 ----- ----- ----- -1.280 -0.145 RESID 337 (L): ----- -0.660 ----- 0.148 -1.468 ----- RESID 338 (W): -2.277 -0.899 ----- 0.413 -0.063 -0.014 RESID 339 (D): ----- -0.890 -0.402 -0.040 1.767 ----- RESID 340 (Y): -1.091 -0.255 -0.381 0.472 0.349 0.194 RESID 341 (V): -4.605 -0.583 -0.504 0.927 -0.346 -0.258 RESID 342 (Y): -1.365 -0.234 1.365 1.355 0.004 -0.236 RESID 343 (Q): 0.125 -0.221 1.302 0.895 -0.351 0.418 RESID 344 (L): 0.978 -0.324 1.235 0.895 -0.300 -0.079 RESID 345 (L): 0.748 -0.358 0.056 -0.006 0.440 -0.028 RESID 346 (S): 0.565 0.069 -1.485 0.560 0.459 -0.072 RESID 347 (D): 0.629 0.044 0.386 -0.725 -0.406 -0.078 RESID 348 (S): 2.332 0.099 0.117 0.756 -0.515 -0.009 RESID 349 (R): -1.927 0.224 0.380 0.447 1.609 0.100 RESID 350 (Y): -2.823 0.279 0.773 2.882 1.746 0.623 RESID 351 (E): 0.261 0.115 -0.798 0.492 1.058 -0.619 RESID 352 (N): -1.305 -0.146 -1.267 0.104 -2.085 0.386 RESID 353 (F): -1.120 0.028 1.224 ----- -0.274 0.291 RESID 354 (I): 2.511 0.043 6.195 -0.641 -1.246 -0.323 RESID 355 (R): -2.775 0.058 0.935 0.026 0.043 -0.225 RESID 356 (W): -0.252 0.217 0.034 -0.095 0.839 0.276 RESID 357 (E): 2.043 0.124 -0.068 -0.627 0.385 0.667 RESID 358 (D): -5.412 -0.242 0.754 -0.331 0.109 -0.923 RESID 359 (K): 3.191 0.265 1.212 0.818 0.880 0.491 RESID 360 (E): 3.214 -0.039 -0.011 0.537 -0.159 -0.254 RESID 361 (S): -0.880 0.058 -2.015 -0.175 0.483 -0.574 RESID 362 (K): 0.435 -0.425 0.380 0.629 -0.382 -0.088 RESID 363 (I): -2.887 0.268 1.408 0.348 2.634 0.084 RESID 364 (F): 1.736 0.339 6.594 0.038 1.657 0.619 RESID 365 (R): -2.372 0.876 1.914 -0.109 2.923 0.354 RESID 366 (I): -3.053 0.155 -1.104 1.026 0.554 0.279 RESID 367 (V): 1.055 -0.196 -0.145 -0.407 0.747 -0.684 RESID 368 (D): -4.345 0.229 ----- -0.535 0.041 -0.645 RESID 369 (P): ----- -0.453 -0.128 0.002 -0.645 ----- RESID 370 (N): -0.218 -0.027 0.704 -0.108 -0.225 -0.445 RESID 371 (G): 2.696 ----- -0.606 1.119 ----- -0.116 RESID 372 (L): -1.054 -0.261 -1.025 0.057 0.816 0.309 RESID 373 (A): -1.386 0.304 -1.037 0.218 -0.129 -0.728 RESID 374 (R): -0.774 -0.086 0.327 0.051 -0.131 0.027 RESID 375 (L): -0.139 0.005 1.180 0.114 -0.197 -0.633 RESID 376 (W): 0.263 0.317 -0.541 -0.762 -0.246 -0.243 RESID 377 (G): -0.948 ----- 0.394 0.951 ----- -0.017 RESID 378 (N): -0.982 0.031 0.882 0.610 -0.282 0.005 RESID 379 (H): 2.520 -0.026 0.817 1.194 -0.009 0.595 RESID 380 (K): -1.881 -0.187 0.173 -0.209 0.233 0.382 RESID 381 (N): 3.309 0.138 -0.076 -0.050 0.688 0.130 RESID 382 (R): -1.053 -0.031 0.467 -0.092 -0.089 0.566 RESID 383 (T): -1.604 -0.161 -1.383 -0.836 0.344 -0.021 RESID 384 (N): -2.685 -0.220 1.073 0.450 0.150 0.131 RESID 385 (M): -2.039 0.173 -0.128 -0.084 -1.304 0.558 RESID 386 (T): -9.631 0.326 0.330 -2.378 1.760 -0.986 RESID 387 (Y): -1.621 -0.065 -0.149 -1.066 -1.186 0.661 RESID 388 (E): 3.612 -0.293 0.836 0.625 -0.384 0.183 RESID 389 (K): 2.657 -0.160 0.820 1.227 0.998 -0.511 RESID 390 (M): 1.355 -0.584 0.667 1.787 0.410 0.097 RESID 391 (S): -1.969 -0.053 0.628 -0.180 -0.311 0.202 RESID 392 (R): 2.030 -0.078 1.396 0.991 0.801 -0.052 RESID 393 (A): 1.367 -0.049 0.255 0.537 -0.544 0.040 RESID 394 (L): -1.368 0.766 -0.118 1.384 -0.000 0.882 RESID 395 (R): -2.142 -0.250 0.987 0.522 0.620 -0.586 RESID 396 (H): 1.242 -0.023 0.049 -0.543 0.057 -0.373 RESID 397 (Y): -2.993 -0.128 1.036 2.659 0.910 -0.108 RESID 398 (Y): 3.568 0.761 -5.813 -1.541 -0.424 0.540 RESID 399 (K): 3.297 -0.142 -0.173 2.029 -0.008 0.058 RESID 400 (L): -1.738 -0.013 -0.322 -0.439 0.927 -0.562 RESID 401 (N): 0.710 -0.014 -2.666 0.291 -0.011 0.622 RESID 402 (I): -4.328 0.203 1.074 -0.894 1.452 -0.196 RESID 403 (I): -0.281 -0.206 -0.065 -0.140 2.156 -0.412 RESID 404 (R): -1.959 -0.054 0.748 -0.054 1.198 0.575 RESID 405 (K): 2.901 -0.542 -0.034 0.220 -0.183 -0.052 RESID 406 (E): 3.358 0.055 ----- -0.554 0.681 -0.373 RESID 407 (P): ----- 0.035 0.022 -0.710 0.992 ----- RESID 408 (G): -3.102 ----- -0.257 0.649 ----- -0.195 RESID 409 (Q): -2.749 -0.008 -0.686 -0.574 1.001 -0.347 RESID 410 (R): -0.857 0.016 -1.261 -0.442 2.114 -0.360 RESID 411 (L): -1.299 -0.322 -1.785 1.147 -0.505 0.201 RESID 412 (L): -2.264 0.643 -0.227 -0.478 3.996 -0.553 RESID 413 (F): -2.524 -0.462 -1.727 1.498 1.912 -0.227 RESID 414 (R): -0.228 0.181 2.684 -1.091 2.062 0.283 RESID 415 (F): -3.440 -0.122 -0.008 0.399 2.449 -0.488 RESID 416 (M): -1.328 0.322 -0.166 -3.064 -1.328 0.108 RESID 417 (K): 3.176 0.148 0.702 -0.098 2.309 0.233 RESID 418 (T): 1.302 -0.142 ----- 1.115 -0.069 -0.462 RESID 419 (P): ----- 0.290 -1.116 -0.944 0.106 ----- RESID 420 (D): -0.822 -0.075 -0.131 -0.628 0.096 -0.663 RESID 421 (E): 1.023 -0.023 0.864 -0.085 1.059 0.105 RESID 422 (I): 2.268 0.016 0.097 -0.459 0.408 0.447 RESID 423 (M): -0.351 0.121 -0.698 -2.208 0.045 -0.422 RESID 424 (S): 1.869 -0.057 0.863 1.573 0.293 0.154 RESID 425 (G): -0.218 ----- 0.698 -0.021 ----- -0.062 RESID 426 (R): -1.874 -0.436 0.856 1.814 1.987 -0.322 RESID 427 (T): 2.100 -0.076 -0.005 -2.159 0.135 0.621 RESID 428 (D): -0.224 0.097 -0.291 -0.823 -0.127 -0.003 RESID 429 (R): 0.570 0.000 -0.320 -0.600 -0.050 -0.244 RESID 430 (L): -0.621 -0.055 -0.576 -0.343 0.335 0.039 RESID 431 (E): 0.550 -0.068 -0.523 0.087 0.083 -0.362 RESID 432 (H): -0.719 0.011 -0.256 -0.556 -1.084 0.376 RESID 433 (L): 0.070 -0.011 0.545 -0.127 0.368 -0.338 RESID 434 (E): -0.551 0.124 -0.626 -0.431 0.739 -0.145 RESID 435 (S): 1.757 0.190 -0.486 -0.813 0.319 -0.348 RESID 436 (Q): -0.200 0.063 -0.121 -0.080 -0.121 0.163 RESID 437 (V): -3.509 0.010 0.260 -1.129 0.213 -0.683 RESID 438 (L): ----- -0.047 -0.098 -0.163 0.645 ----- RESID 439 (D): 1.811 0.099 -0.634 0.416 -0.087 0.438 RESID 440 (E): 2.271 0.204 -0.271 -1.117 0.232 0.209 RESID 441 (Q): 3.929 -0.036 -0.868 0.528 1.033 0.635 RESID 442 (T): -5.116 0.106 -0.619 -2.361 0.517 -0.651 RESID 443 (Y): 7.901 -0.255 0.855 2.093 1.360 0.826 RESID 444 (Q): 5.192 0.466 0.497 -1.212 2.788 0.121 RESID 445 (E): 4.237 1.727 0.386 0.147 1.020 0.694 RESID 446 (D): -4.886 0.040 0.377 -1.255 -0.723 -0.029 RESID 447 (E): 4.270 -0.221 ----- 1.188 -0.096 0.583 RESID 448 (P): ----- -0.263 0.832 0.400 1.470 ----- RESID 449 (T): -4.236 -0.001 1.037 -0.768 0.434 -0.073 RESID 450 (I): -3.734 -0.054 0.233 1.747 2.296 -0.400 RESID 451 (A): -2.413 -0.114 0.808 -0.343 -0.317 -0.241 RESID 452 (S): 4.741 0.087 ----- -0.342 -0.400 1.071 RESID 453 (P): ----- -0.014 1.382 -0.389 1.544 ----- RESID 454 (V): -0.592 -0.368 ----- 0.712 -0.094 -0.116 RESID 455 (G): 3.440 ----- ----- 0.447 ----- 0.831 RESID 456 (W): 1.162 -0.324 ----- 2.149 0.592 0.148 RESID 457 (P): ----- 0.972 -0.224 -0.413 -0.049 ----- DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 114 Average Difference: 0.151 +/- 2.668 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 127 Average Difference: -0.006 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.332 ppm Count: 111 Average Difference: -0.168 +/- 1.328 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 121 Average Difference: -0.080 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.088 ppm Count: 117 Average Difference: -0.424 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 114 Average Difference: -0.007 +/- 0.430 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 118.785 4.822 RESID 335 (R): HA 4.382 4.382 4.554 -0.172 RESID 335 (R): CA 56.926 56.926 54.736 2.190 RESID 335 (R): H 9.161 9.161 8.286 0.875 RESID 336 (L): N 122.412 122.412 115.958 6.454 RESID 336 (L): CB 42.172 42.172 41.102 1.070 RESID 336 (L): H 8.775 8.775 8.487 0.288 RESID 337 (L): HA 3.669 3.669 4.301 -0.632 RESID 337 (L): CA 59.053 59.053 58.914 0.139 RESID 337 (L): CB 40.447 40.447 41.987 -1.540 RESID 338 (W): N 114.197 114.197 115.403 -1.206 RESID 338 (W): HA 3.747 3.747 4.610 -0.863 RESID 338 (W): CA 60.071 60.071 59.049 1.022 RESID 338 (W): CB 28.481 28.481 28.509 -0.028 RESID 338 (W): H 7.595 7.595 7.429 0.166 RESID 339 (D): HA 3.648 3.648 4.644 -0.996 RESID 339 (D): C 177.491 177.491 177.779 -0.288 RESID 339 (D): CA 56.197 56.197 57.073 -0.876 RESID 339 (D): CB 41.702 41.702 40.875 0.827 RESID 340 (Y): N 120.786 120.786 121.195 -0.409 RESID 340 (Y): HA 3.851 3.851 4.047 -0.196 RESID 340 (Y): C 177.016 177.016 177.541 -0.525 RESID 340 (Y): CA 61.921 61.921 61.545 0.376 RESID 340 (Y): CB 39.202 39.202 38.629 0.573 RESID 340 (Y): H 7.929 7.929 7.748 0.181 RESID 341 (V): N 114.828 114.828 118.837 -4.009 RESID 341 (V): HA 2.982 2.982 3.477 -0.495 RESID 341 (V): C 176.795 176.795 176.974 -0.179 RESID 341 (V): CA 66.855 66.855 66.140 0.715 RESID 341 (V): CB 31.152 31.152 31.904 -0.752 RESID 341 (V): H 8.291 8.291 8.543 -0.252 RESID 342 (Y): N 119.177 119.177 120.039 -0.862 RESID 342 (Y): HA 3.617 3.617 3.854 -0.237 RESID 342 (Y): C 178.765 178.765 177.380 1.385 RESID 342 (Y): CA 62.960 62.960 61.044 1.916 RESID 342 (Y): CB 38.232 38.232 38.190 0.042 RESID 342 (Y): H 7.712 7.712 7.743 -0.031 RESID 343 (Q): N 118.873 118.873 118.393 0.480 RESID 343 (Q): HA 3.833 3.833 3.906 -0.073 RESID 343 (Q): C 179.917 179.917 177.993 1.924 RESID 343 (Q): CA 58.821 58.821 58.302 0.519 RESID 343 (Q): CB 27.649 27.649 28.594 -0.945 RESID 343 (Q): H 8.076 8.076 8.169 -0.093 RESID 344 (L): N 121.381 121.381 119.362 2.019 RESID 344 (L): HA 3.611 3.611 3.837 -0.226 RESID 344 (L): C 179.861 179.861 179.043 0.818 RESID 344 (L): CA 58.121 58.121 57.105 1.016 RESID 344 (L): CB 41.382 41.382 41.769 -0.387 RESID 344 (L): H 7.772 7.772 7.505 0.267 RESID 345 (L): N 116.801 116.801 116.788 0.013 RESID 345 (L): HA 3.513 3.513 3.968 -0.455 RESID 345 (L): C 178.221 178.221 177.847 0.374 RESID 345 (L): CA 56.568 56.568 56.842 -0.274 RESID 345 (L): CB 41.431 41.431 41.288 0.143 RESID 345 (L): H 7.546 7.546 7.397 0.149 RESID 346 (S): N 112.511 112.511 111.308 1.203 RESID 346 (S): HA 4.542 4.542 4.474 0.068 RESID 346 (S): C 172.510 172.510 174.048 -1.538 RESID 346 (S): CA 58.891 58.891 58.459 0.432 RESID 346 (S): CB 63.993 63.993 63.541 0.452 RESID 346 (S): H 7.277 7.277 7.241 0.036 RESID 347 (D): N 122.234 122.234 121.044 1.190 RESID 347 (D): HA 4.969 4.969 4.869 0.100 RESID 347 (D): C 175.703 175.703 176.400 -0.697 RESID 347 (D): CA 52.761 52.761 53.132 -0.371 RESID 347 (D): CB 43.427 43.427 43.664 -0.237 RESID 347 (D): H 7.353 7.353 7.638 -0.285 RESID 348 (S): N 120.139 120.139 121.025 -0.886 RESID 348 (S): HA 4.371 4.371 4.313 0.058 RESID 348 (S): C 176.259 176.259 176.082 0.177 RESID 348 (S): CA 61.131 61.131 60.023 1.107 RESID 348 (S): CB 63.177 63.177 62.956 0.221 RESID 348 (S): H 8.691 8.691 8.824 -0.133 RESID 349 (R): N 122.716 122.716 123.020 -0.304 RESID 349 (R): HA 4.114 4.114 3.847 0.267 RESID 349 (R): C 178.154 178.154 178.052 0.102 RESID 349 (R): CA 58.531 58.531 58.752 -0.221 RESID 349 (R): CB 29.794 29.794 29.604 0.190 RESID 349 (R): H 8.586 8.586 8.089 0.497 RESID 350 (Y): N 116.201 116.201 116.274 -0.073 RESID 350 (Y): HA 4.883 4.883 4.697 0.186 RESID 350 (Y): C 177.029 177.029 176.080 0.949 RESID 350 (Y): CA 58.741 58.741 56.001 2.740 RESID 350 (Y): CB 37.642 37.642 36.336 1.306 RESID 350 (Y): H 8.291 8.291 7.279 1.012 RESID 351 (E): N 120.803 120.803 120.351 0.452 RESID 351 (E): HA 4.466 4.466 4.298 0.168 RESID 351 (E): C 176.324 176.324 177.121 -0.797 RESID 351 (E): CA 59.132 59.132 58.698 0.434 RESID 351 (E): CB 29.864 29.864 28.922 0.943 RESID 351 (E): H 7.513 7.513 7.761 -0.248 RESID 352 (N): N 114.531 114.531 115.146 -0.615 RESID 352 (N): HA 4.492 4.492 4.651 -0.159 RESID 352 (N): C 174.497 174.497 175.508 -1.011 RESID 352 (N): CA 54.122 54.122 53.710 0.412 RESID 352 (N): CB 36.935 36.935 38.972 -2.037 RESID 352 (N): H 8.649 8.649 8.375 0.274 RESID 353 (F): N 115.501 115.501 116.290 -0.789 RESID 353 (F): HA 4.751 4.751 4.549 0.202 RESID 353 (F): C 176.442 176.442 175.196 1.246 RESID 353 (F): CB 41.502 41.502 41.417 0.085 RESID 353 (F): H 8.555 8.555 7.901 0.654 RESID 354 (I): N 120.734 120.734 117.720 3.014 RESID 354 (I): HA 5.059 5.059 4.977 0.082 RESID 354 (I): C 179.332 179.332 173.093 6.239 RESID 354 (I): CA 59.831 59.831 60.385 -0.554 RESID 354 (I): CB 40.623 40.623 41.873 -1.250 RESID 354 (I): H 8.428 8.428 8.808 -0.380 RESID 355 (R): N 121.187 121.187 123.370 -2.183 RESID 355 (R): HA 4.904 4.904 4.853 0.051 RESID 355 (R): C 175.152 175.152 174.186 0.966 RESID 355 (R): CA 54.529 54.529 54.346 0.182 RESID 355 (R): CB 33.599 33.599 33.576 0.023 RESID 355 (R): H 8.671 8.671 8.883 -0.212 RESID 356 (W): N 122.024 122.024 122.475 -0.451 RESID 356 (W): HA 4.884 4.884 4.698 0.186 RESID 356 (W): C 176.642 176.642 176.559 0.083 RESID 356 (W): CA 57.960 57.960 58.201 -0.241 RESID 356 (W): CB 30.634 30.634 29.274 1.360 RESID 356 (W): H 9.159 9.159 8.927 0.233 RESID 357 (E): N 125.331 125.331 125.057 0.274 RESID 357 (E): HA 4.681 4.681 4.458 0.223 RESID 357 (E): C 176.775 176.775 176.436 0.339 RESID 357 (E): CA 56.990 56.990 57.419 -0.429 RESID 357 (E): CB 31.579 31.579 31.719 -0.140 RESID 357 (E): H 9.504 9.504 8.720 0.784 RESID 358 (D): N 116.213 116.213 117.980 -1.767 RESID 358 (D): HA 4.771 4.771 4.875 -0.104 RESID 358 (D): C 176.167 176.167 175.400 0.767 RESID 358 (D): CA 53.541 53.541 53.725 -0.184 RESID 358 (D): CB 41.932 41.932 41.808 0.124 RESID 358 (D): H 7.846 7.846 8.449 -0.603 RESID 359 (K): N 127.762 127.762 125.253 2.509 RESID 359 (K): HA 3.157 3.157 3.447 -0.290 RESID 359 (K): C 178.776 178.776 177.813 0.963 RESID 359 (K): CA 60.229 60.229 58.789 1.440 RESID 359 (K): CB 32.734 32.734 32.337 0.397 RESID 359 (K): H 9.216 9.216 8.727 0.489 RESID 360 (E): N 119.601 119.601 118.073 1.528 RESID 360 (E): HA 3.925 3.925 4.112 -0.187 RESID 360 (E): C 178.684 178.684 177.608 1.076 RESID 360 (E): CA 59.570 59.570 58.426 1.144 RESID 360 (E): CB 29.177 29.177 29.973 -0.795 RESID 360 (E): H 8.340 8.340 7.830 0.510 RESID 361 (S): N 113.301 113.301 112.721 0.580 RESID 361 (S): HA 4.494 4.494 4.467 0.027 RESID 361 (S): C 172.357 172.357 175.241 -2.884 RESID 361 (S): CA 58.807 58.807 59.068 -0.261 RESID 361 (S): CB 63.768 63.768 64.206 -0.438 RESID 361 (S): H 7.463 7.463 8.275 -0.812 RESID 362 (K): N 115.170 115.170 115.379 -0.209 RESID 362 (K): HA 3.910 3.910 4.235 -0.325 RESID 362 (K): C 175.500 175.500 175.009 0.491 RESID 362 (K): CA 57.630 57.630 57.266 0.364 RESID 362 (K): CB 29.801 29.801 30.233 -0.432 RESID 362 (K): H 7.752 7.752 7.742 0.011 RESID 363 (I): N 118.274 118.274 120.834 -2.560 RESID 363 (I): HA 5.375 5.375 5.020 0.355 RESID 363 (I): C 177.068 177.068 175.889 1.179 RESID 363 (I): CA 60.428 60.428 59.692 0.736 RESID 363 (I): CB 40.206 40.206 37.385 2.821 RESID 363 (I): H 8.262 8.262 8.276 -0.014 RESID 364 (F): N 128.285 128.285 126.509 1.776 RESID 364 (F): HA 5.566 5.566 5.311 0.255 RESID 364 (F): C 179.560 179.560 172.969 6.591 RESID 364 (F): CA 55.080 55.080 55.308 -0.228 RESID 364 (F): CB 44.097 44.097 42.677 1.420 RESID 364 (F): H 9.936 9.936 9.320 0.616 RESID 365 (R): N 120.953 120.953 123.465 -2.512 RESID 365 (R): HA 5.484 5.484 4.598 0.886 RESID 365 (R): C 176.522 176.522 174.531 1.991 RESID 365 (R): CA 53.584 53.584 53.582 0.002 RESID 365 (R): CB 36.439 36.439 33.724 2.715 RESID 365 (R): H 9.430 9.430 9.100 0.330 RESID 366 (I): N 125.455 125.455 127.942 -2.487 RESID 366 (I): HA 4.201 4.201 3.947 0.254 RESID 366 (I): C 173.923 173.923 174.704 -0.781 RESID 366 (I): CA 63.110 63.110 62.527 0.583 RESID 366 (I): CB 37.964 37.964 37.427 0.537 RESID 366 (I): H 8.639 8.639 7.998 0.641 RESID 367 (V): N 129.251 129.251 127.442 1.809 RESID 367 (V): HA 3.674 3.674 3.895 -0.221 RESID 367 (V): C 175.948 175.948 176.173 -0.225 RESID 367 (V): CA 64.171 64.171 64.185 -0.014 RESID 367 (V): CB 32.870 32.870 32.577 0.293 RESID 367 (V): H 7.839 7.839 8.253 -0.414 RESID 368 (D): N 114.991 114.991 120.243 -5.252 RESID 368 (D): HA 5.213 5.213 5.071 0.142 RESID 368 (D): CA 50.242 50.242 50.729 -0.487 RESID 368 (D): CB 42.169 42.169 41.667 0.502 RESID 368 (D): H 7.279 7.279 8.103 -0.824 RESID 369 (P): HA 3.794 3.794 4.341 -0.547 RESID 369 (P): C 178.037 178.037 178.415 -0.378 RESID 369 (P): CA 65.619 65.619 65.691 -0.072 RESID 369 (P): CB 31.057 31.057 31.901 -0.845 RESID 370 (N): N 115.439 115.439 116.648 -1.209 RESID 370 (N): HA 4.596 4.596 4.637 -0.041 RESID 370 (N): C 178.570 178.570 177.786 0.784 RESID 370 (N): CA 56.501 56.501 56.471 0.030 RESID 370 (N): CB 38.012 38.012 37.973 0.039 RESID 370 (N): H 8.121 8.121 8.395 -0.274 RESID 371 (G): N 111.317 111.317 107.759 3.558 RESID 371 (G): C 176.090 176.090 176.716 -0.626 RESID 371 (G): CA 47.932 47.932 46.940 0.992 RESID 371 (G): H 8.622 8.622 7.753 0.869 RESID 372 (L): N 122.892 122.892 123.630 -0.738 RESID 372 (L): HA 4.031 4.031 4.317 -0.286 RESID 372 (L): C 177.766 177.766 178.833 -1.067 RESID 372 (L): CA 57.830 57.830 57.779 0.051 RESID 372 (L): CB 42.132 42.132 41.325 0.807 RESID 372 (L): H 8.881 8.881 8.620 0.261 RESID 373 (A): N 120.112 120.112 121.717 -1.605 RESID 373 (A): HA 4.458 4.458 4.186 0.272 RESID 373 (A): C 179.093 179.093 180.166 -1.073 RESID 373 (A): CA 55.451 55.451 55.126 0.325 RESID 373 (A): CB 18.324 18.324 18.530 -0.206 RESID 373 (A): H 8.072 8.072 8.600 -0.528 RESID 374 (R): N 117.916 117.916 118.667 -0.751 RESID 374 (R): HA 4.093 4.093 4.134 -0.041 RESID 374 (R): C 179.473 179.473 179.098 0.375 RESID 374 (R): CA 59.372 59.372 58.944 0.428 RESID 374 (R): CB 30.114 30.114 29.964 0.150 RESID 374 (R): H 7.769 7.769 8.158 -0.389 RESID 375 (L): N 121.489 121.489 120.499 0.990 RESID 375 (L): HA 4.007 4.007 4.101 -0.094 RESID 375 (L): C 180.049 180.049 179.280 0.769 RESID 375 (L): CA 58.390 58.390 58.190 0.201 RESID 375 (L): CB 41.552 41.552 41.710 -0.158 RESID 375 (L): H 7.903 7.903 8.414 -0.511 RESID 376 (W): N 121.466 121.466 121.317 0.149 RESID 376 (W): HA 4.089 4.089 3.780 0.309 RESID 376 (W): C 177.939 177.939 178.466 -0.527 RESID 376 (W): CA 60.022 60.022 60.956 -0.934 RESID 376 (W): CB 28.817 28.817 29.050 -0.233 RESID 376 (W): H 8.633 8.633 8.930 -0.297 RESID 377 (G): N 105.142 105.142 106.471 -1.329 RESID 377 (G): C 176.128 176.128 175.717 0.411 RESID 377 (G): CA 48.035 48.035 46.989 1.046 RESID 377 (G): H 8.828 8.828 8.864 -0.036 RESID 378 (N): N 120.327 120.327 121.849 -1.522 RESID 378 (N): HA 4.402 4.402 4.282 0.120 RESID 378 (N): C 178.625 178.625 177.686 0.939 RESID 378 (N): CA 56.231 56.231 56.355 -0.124 RESID 378 (N): CB 38.132 38.132 38.410 -0.279 RESID 378 (N): H 8.212 8.212 8.202 0.010 RESID 379 (H): N 121.871 121.871 119.925 1.946 RESID 379 (H): HA 4.205 4.205 4.262 -0.057 RESID 379 (H): C 176.086 176.086 176.481 -0.395 RESID 379 (H): CA 59.390 59.390 58.422 0.968 RESID 379 (H): CB 29.564 29.564 29.567 -0.003 RESID 379 (H): H 8.094 8.094 7.623 0.471 RESID 380 (K): N 115.181 115.181 116.694 -1.513 RESID 380 (K): HA 3.911 3.911 4.151 -0.240 RESID 380 (K): C 175.348 175.348 175.055 0.293 RESID 380 (K): CA 53.632 53.632 54.520 -0.888 RESID 380 (K): CB 30.742 30.742 30.595 0.147 RESID 380 (K): H 7.482 7.482 7.411 0.071 RESID 381 (N): N 116.362 116.362 113.278 3.084 RESID 381 (N): HA 4.259 4.259 4.102 0.157 RESID 381 (N): C 174.400 174.400 174.264 0.136 RESID 381 (N): CA 54.312 54.312 54.340 -0.028 RESID 381 (N): CB 37.272 37.272 36.721 0.551 RESID 381 (N): H 7.753 7.753 7.616 0.137 RESID 382 (R): N 117.723 117.723 119.214 -1.491 RESID 382 (R): HA 4.658 4.658 4.615 0.043 RESID 382 (R): C 176.209 176.209 175.583 0.626 RESID 382 (R): CA 53.668 53.668 54.332 -0.664 RESID 382 (R): CB 32.212 32.212 32.314 -0.102 RESID 382 (R): H 8.476 8.476 8.154 0.322 RESID 383 (T): N 114.109 114.109 112.728 1.381 RESID 383 (T): HA 4.221 4.221 4.353 -0.132 RESID 383 (T): C 174.644 174.644 174.774 -0.130 RESID 383 (T): CA 62.187 62.187 62.801 -0.614 RESID 383 (T): CB 69.710 69.710 69.585 0.125 RESID 383 (T): H 8.333 8.333 8.494 -0.161 RESID 384 (N): N 118.768 118.768 120.334 -1.566 RESID 384 (N): HA 4.609 4.609 4.832 -0.223 RESID 384 (N): C 174.975 174.975 173.972 1.003 RESID 384 (N): CA 53.193 53.193 52.650 0.543 RESID 384 (N): CB 37.632 37.632 36.844 0.788 RESID 384 (N): H 8.521 8.521 8.402 0.119 RESID 385 (M): N 119.621 119.621 120.249 -0.628 RESID 385 (M): HA 4.566 4.566 4.818 -0.252 RESID 385 (M): C 175.078 175.078 174.815 0.263 RESID 385 (M): CA 55.298 55.298 55.280 0.018 RESID 385 (M): CB 31.244 31.244 35.619 -4.375 RESID 385 (M): H 8.162 8.162 7.773 0.389 RESID 386 (T): N 113.114 113.114 117.885 -4.771 RESID 386 (T): HA 4.824 4.824 4.981 -0.157 RESID 386 (T): C 175.549 175.549 174.240 1.309 RESID 386 (T): CA 59.060 59.060 60.104 -1.044 RESID 386 (T): CB 72.290 72.290 71.790 0.500 RESID 386 (T): H 7.031 7.031 8.057 -1.026 RESID 387 (Y): N 123.401 123.401 125.770 -2.369 RESID 387 (Y): HA 4.134 4.134 4.132 0.002 RESID 387 (Y): C 177.304 177.304 177.361 -0.057 RESID 387 (Y): CA 62.300 62.300 63.417 -1.117 RESID 387 (Y): CB 37.359 37.359 38.579 -1.220 RESID 387 (Y): H 9.691 9.691 9.323 0.368 RESID 388 (E): N 120.999 120.999 117.864 3.135 RESID 388 (E): HA 3.823 3.823 4.109 -0.286 RESID 388 (E): C 179.213 179.213 179.239 -0.026 RESID 388 (E): CA 60.477 60.477 59.886 0.591 RESID 388 (E): CB 28.895 28.895 29.102 -0.207 RESID 388 (E): H 8.838 8.838 9.198 -0.360 RESID 389 (K): N 118.962 118.962 117.980 0.982 RESID 389 (K): HA 3.939 3.939 4.210 -0.271 RESID 389 (K): C 178.797 178.797 178.142 0.655 RESID 389 (K): CA 60.065 60.065 58.536 1.529 RESID 389 (K): CB 33.378 33.378 32.733 0.645 RESID 389 (K): H 7.506 7.506 7.953 -0.447 RESID 390 (M): N 120.087 120.087 119.384 0.703 RESID 390 (M): HA 3.869 3.869 4.403 -0.534 RESID 390 (M): C 178.146 178.146 177.504 0.642 RESID 390 (M): CA 59.776 59.776 58.080 1.696 RESID 390 (M): CB 33.462 33.462 33.715 -0.252 RESID 390 (M): H 8.051 8.051 7.987 0.064 RESID 391 (S): N 114.537 114.537 115.697 -1.160 RESID 391 (S): HA 3.786 3.786 3.859 -0.073 RESID 391 (S): C 176.380 176.380 176.056 0.324 RESID 391 (S): CA 61.600 61.600 61.205 0.395 RESID 391 (S): CB 62.251 62.251 62.476 -0.225 RESID 391 (S): H 8.853 8.853 8.695 0.158 RESID 392 (R): N 122.214 122.214 121.658 0.556 RESID 392 (R): HA 3.928 3.928 4.038 -0.110 RESID 392 (R): C 178.732 178.732 178.215 0.517 RESID 392 (R): CA 59.490 59.490 58.718 0.772 RESID 392 (R): CB 30.207 30.207 29.487 0.720 RESID 392 (R): H 7.471 7.471 7.659 -0.188 RESID 393 (A): N 121.091 121.091 120.857 0.234 RESID 393 (A): HA 4.162 4.162 4.234 -0.072 RESID 393 (A): C 179.699 179.699 179.426 0.273 RESID 393 (A): CA 54.722 54.722 54.350 0.372 RESID 393 (A): CB 18.154 18.154 18.350 -0.196 RESID 393 (A): H 7.376 7.376 7.482 -0.106 RESID 394 (L): N 117.568 117.568 118.863 -1.295 RESID 394 (L): HA 3.777 3.777 3.049 0.728 RESID 394 (L): C 178.085 178.085 178.128 -0.043 RESID 394 (L): CA 58.075 58.075 56.517 1.558 RESID 394 (L): CB 41.052 41.052 41.207 -0.155 RESID 394 (L): H 7.853 7.853 6.943 0.910 RESID 395 (R): N 116.111 116.111 118.293 -2.182 RESID 395 (R): HA 3.529 3.529 3.699 -0.170 RESID 395 (R): C 179.519 179.519 178.457 1.062 RESID 395 (R): CA 59.133 59.133 58.434 0.699 RESID 395 (R): CB 30.004 30.004 29.391 0.613 RESID 395 (R): H 7.521 7.521 8.241 -0.720 RESID 396 (H): N 118.081 118.081 117.083 0.998 RESID 396 (H): HA 4.436 4.436 4.461 -0.025 RESID 396 (H): C 177.826 177.826 177.715 0.111 RESID 396 (H): CA 59.063 59.063 59.749 -0.686 RESID 396 (H): CB 30.154 30.154 30.166 -0.012 RESID 396 (H): H 7.241 7.241 7.622 -0.381 RESID 397 (Y): N 116.301 116.301 119.500 -3.199 RESID 397 (Y): HA 4.128 4.128 4.288 -0.160 RESID 397 (Y): C 179.075 179.075 178.088 0.987 RESID 397 (Y): CA 61.525 61.525 58.999 2.526 RESID 397 (Y): CB 37.522 37.522 36.699 0.823 RESID 397 (Y): H 7.532 7.532 7.872 -0.340 RESID 398 (Y): N 121.389 121.389 117.991 3.398 RESID 398 (Y): HA 5.474 5.474 4.782 0.692 RESID 398 (Y): C 172.285 172.285 178.173 -5.888 RESID 398 (Y): CA 57.651 57.651 59.001 -1.350 RESID 398 (Y): CB 37.055 37.055 37.443 -0.388 RESID 398 (Y): H 8.061 8.061 7.539 0.522 RESID 399 (K): N 121.098 121.098 118.210 2.888 RESID 399 (K): HA 4.125 4.125 4.256 -0.131 RESID 399 (K): C 178.122 178.122 178.026 0.096 RESID 399 (K): CA 58.801 58.801 57.261 1.540 RESID 399 (K): CB 32.242 32.242 32.199 0.043 RESID 399 (K): H 7.799 7.799 7.671 0.128 RESID 400 (L): N 116.117 116.117 118.472 -2.355 RESID 400 (L): HA 4.312 4.312 4.366 -0.054 RESID 400 (L): C 175.903 175.903 176.106 -0.203 RESID 400 (L): CA 54.642 54.642 54.612 0.030 RESID 400 (L): CB 42.796 42.796 40.949 1.847 RESID 400 (L): H 7.257 7.257 8.131 -0.874 RESID 401 (N): N 115.181 115.181 112.466 2.715 RESID 401 (N): HA 4.368 4.368 4.464 -0.096 RESID 401 (N): C 173.597 173.597 175.884 -2.287 RESID 401 (N): CA 54.622 54.622 54.269 0.353 RESID 401 (N): CB 37.252 37.252 36.121 1.131 RESID 401 (N): H 8.061 8.061 7.712 0.349 RESID 402 (I): N 114.031 114.031 117.333 -3.302 RESID 402 (I): HA 4.128 4.128 4.023 0.105 RESID 402 (I): C 176.467 176.467 175.420 1.047 RESID 402 (I): CA 63.720 63.720 64.107 -0.387 RESID 402 (I): CB 40.491 40.491 39.232 1.259 RESID 402 (I): H 8.104 8.104 8.407 -0.303 RESID 403 (I): N 116.973 116.973 117.148 -0.175 RESID 403 (I): HA 5.014 5.014 5.432 -0.418 RESID 403 (I): C 174.039 174.039 174.068 -0.029 RESID 403 (I): CA 59.357 59.357 59.420 -0.063 RESID 403 (I): CB 43.362 43.362 42.006 1.356 RESID 403 (I): H 7.099 7.099 7.585 -0.485 RESID 404 (R): N 123.639 123.639 124.512 -0.873 RESID 404 (R): HA 4.771 4.771 4.728 0.043 RESID 404 (R): C 174.917 174.917 174.069 0.848 RESID 404 (R): CA 54.261 54.261 54.161 0.100 RESID 404 (R): CB 34.689 34.689 33.432 1.257 RESID 404 (R): H 8.983 8.983 8.448 0.535 RESID 405 (K): N 125.665 125.665 121.461 4.204 RESID 405 (K): HA 4.071 4.071 4.689 -0.618 RESID 405 (K): C 176.525 176.525 176.265 0.260 RESID 405 (K): CA 56.470 56.470 55.852 0.618 RESID 405 (K): CB 32.649 32.649 33.142 -0.493 RESID 405 (K): H 8.263 8.263 8.344 -0.081 RESID 406 (E): N 128.072 128.072 124.667 3.405 RESID 406 (E): HA 4.432 4.432 4.350 0.082 RESID 406 (E): CA 53.747 53.747 54.252 -0.505 RESID 406 (E): CB 29.914 29.914 29.316 0.598 RESID 406 (E): H 8.024 8.024 8.755 -0.731 RESID 407 (P): HA 4.282 4.282 4.226 0.056 RESID 407 (P): C 177.719 177.719 177.117 0.602 RESID 407 (P): CA 63.407 63.407 63.856 -0.449 RESID 407 (P): CB 32.184 32.184 30.935 1.249 RESID 408 (G): N 109.716 109.716 113.310 -3.594 RESID 408 (G): C 174.053 174.053 174.038 0.015 RESID 408 (G): CA 45.519 45.519 44.738 0.781 RESID 408 (G): H 8.531 8.531 8.505 0.026 RESID 409 (Q): N 116.964 116.964 119.698 -2.734 RESID 409 (Q): HA 4.488 4.488 4.608 -0.120 RESID 409 (Q): C 175.390 175.390 175.625 -0.235 RESID 409 (Q): CA 54.359 54.359 54.858 -0.498 RESID 409 (Q): CB 31.202 31.202 30.396 0.806 RESID 409 (Q): H 7.559 7.559 7.695 -0.136 RESID 410 (R): N 120.457 120.457 122.346 -1.889 RESID 410 (R): HA 4.262 4.262 4.151 0.111 RESID 410 (R): C 176.270 176.270 177.133 -0.863 RESID 410 (R): CA 56.821 56.821 57.065 -0.244 RESID 410 (R): CB 31.502 31.502 29.408 2.094 RESID 410 (R): H 8.251 8.251 8.576 -0.325 RESID 411 (L): N 119.348 119.348 120.128 -0.780 RESID 411 (L): HA 4.023 4.023 4.476 -0.453 RESID 411 (L): C 173.279 173.279 175.374 -2.095 RESID 411 (L): CA 55.030 55.030 53.609 1.421 RESID 411 (L): CB 40.335 40.335 41.150 -0.815 RESID 411 (L): H 8.435 8.435 8.148 0.287 RESID 412 (L): N 119.070 119.070 121.759 -2.689 RESID 412 (L): HA 5.013 5.013 4.295 0.718 RESID 412 (L): C 175.361 175.361 175.699 -0.338 RESID 412 (L): CA 53.212 53.212 54.176 -0.964 RESID 412 (L): CB 45.471 45.471 41.292 4.179 RESID 412 (L): H 6.751 6.751 7.475 -0.724 RESID 413 (F): N 122.184 122.184 124.886 -2.702 RESID 413 (F): HA 4.865 4.865 5.493 -0.628 RESID 413 (F): C 172.849 172.849 174.684 -1.835 RESID 413 (F): CA 55.921 55.921 54.205 1.716 RESID 413 (F): CB 44.569 44.569 42.583 1.986 RESID 413 (F): H 8.661 8.661 8.959 -0.298 RESID 414 (R): N 119.461 119.461 119.835 -0.374 RESID 414 (R): HA 5.581 5.581 5.239 0.342 RESID 414 (R): C 177.641 177.641 174.716 2.925 RESID 414 (R): CA 54.239 54.239 55.147 -0.908 RESID 414 (R): CB 36.198 36.198 34.127 2.071 RESID 414 (R): H 9.098 9.098 8.973 0.125 RESID 415 (F): N 124.274 124.274 127.468 -3.194 RESID 415 (F): HA 5.027 5.027 5.126 -0.099 RESID 415 (F): C 176.117 176.117 176.054 0.063 RESID 415 (F): CA 59.657 59.657 59.159 0.498 RESID 415 (F): CB 40.819 40.819 38.762 2.057 RESID 415 (F): H 8.928 8.928 9.435 -0.507 RESID 416 (M): N 121.081 121.081 124.288 -3.207 RESID 416 (M): HA 4.656 4.656 4.402 0.254 RESID 416 (M): C 176.444 176.444 176.337 0.107 RESID 416 (M): CA 54.681 54.681 57.480 -2.799 RESID 416 (M): CB 31.698 31.698 33.084 -1.386 RESID 416 (M): H 8.676 8.676 9.083 -0.407 RESID 417 (K): N 117.772 117.772 114.335 3.437 RESID 417 (K): HA 4.899 4.899 4.734 0.165 RESID 417 (K): C 175.621 175.621 174.872 0.749 RESID 417 (K): CA 54.522 54.522 54.770 -0.248 RESID 417 (K): CB 37.905 37.905 35.249 2.655 RESID 417 (K): H 7.624 7.624 7.416 0.208 RESID 418 (T): N 112.426 112.426 110.684 1.742 RESID 418 (T): HA 4.372 4.372 4.495 -0.123 RESID 418 (T): CA 59.786 59.786 58.612 1.174 RESID 418 (T): CB 68.040 68.040 68.316 -0.276 RESID 418 (T): H 8.787 8.787 9.006 -0.219 RESID 419 (P): HA 3.654 3.654 3.153 0.501 RESID 419 (P): C 177.412 177.412 178.433 -1.021 RESID 419 (P): CA 65.712 65.712 66.659 -0.947 RESID 419 (P): CB 31.762 31.762 31.806 -0.044 RESID 420 (D): N 114.221 114.221 114.397 -0.176 RESID 420 (D): HA 4.224 4.224 4.392 -0.168 RESID 420 (D): C 178.341 178.341 177.589 0.752 RESID 420 (D): CA 56.657 56.657 56.906 -0.249 RESID 420 (D): CB 40.642 40.642 40.706 -0.064 RESID 420 (D): H 7.958 7.958 8.539 -0.581 RESID 421 (E): N 119.443 119.443 117.292 2.151 RESID 421 (E): HA 4.006 4.006 4.042 -0.036 RESID 421 (E): C 179.238 179.238 177.941 1.297 RESID 421 (E): CA 58.458 58.458 58.319 0.139 RESID 421 (E): CB 30.774 30.774 29.831 0.943 RESID 421 (E): H 7.628 7.628 7.510 0.118 RESID 422 (I): N 120.617 120.617 117.684 2.933 RESID 422 (I): HA 3.589 3.589 3.564 0.025 RESID 422 (I): C 178.124 178.124 177.745 0.379 RESID 422 (I): CA 63.878 63.878 63.977 -0.099 RESID 422 (I): CB 38.142 38.142 37.735 0.407 RESID 422 (I): H 7.896 7.896 7.471 0.425 RESID 423 (M): N 117.857 117.857 118.011 -0.154 RESID 423 (M): HA 4.365 4.365 4.207 0.158 RESID 423 (M): C 177.009 177.009 177.428 -0.419 RESID 423 (M): CA 56.527 56.527 58.225 -1.698 RESID 423 (M): CB 32.617 32.617 32.811 -0.194 RESID 423 (M): H 8.161 8.161 7.994 0.167 RESID 424 (S): N 114.591 114.591 113.433 1.158 RESID 424 (S): HA 4.406 4.406 4.375 0.031 RESID 424 (S): C 175.262 175.262 174.198 1.064 RESID 424 (S): CA 59.482 59.482 58.669 0.813 RESID 424 (S): CB 63.466 63.466 62.875 0.591 RESID 424 (S): H 7.744 7.744 7.605 0.139 RESID 425 (G): N 109.590 109.590 110.214 -0.624 RESID 425 (G): C 174.197 174.197 173.930 0.267 RESID 425 (G): CA 45.122 45.122 45.790 -0.668 RESID 425 (G): H 7.970 7.970 7.812 0.158 RESID 426 (R): N 119.792 119.792 121.836 -2.044 RESID 426 (R): HA 4.567 4.567 5.068 -0.501 RESID 426 (R): C 177.866 177.866 176.911 0.955 RESID 426 (R): CA 55.757 55.757 53.848 1.909 RESID 426 (R): CB 30.059 30.059 29.712 0.347 RESID 426 (R): H 8.144 8.144 8.011 0.133 RESID 427 (T): N 114.770 114.770 113.770 1.000 RESID 427 (T): HA 4.221 4.221 4.245 -0.024 RESID 427 (T): C 175.449 175.449 175.262 0.187 RESID 427 (T): CA 63.411 63.411 66.021 -2.610 RESID 427 (T): CB 69.080 69.080 68.757 0.323 RESID 427 (T): H 8.427 8.427 8.203 0.224 RESID 428 (D): N 122.017 122.017 120.999 1.018 RESID 428 (D): HA 4.404 4.404 4.365 0.039 RESID 428 (D): C 178.042 178.042 178.154 -0.112 RESID 428 (D): CA 56.438 56.438 57.128 -0.690 RESID 428 (D): CB 40.012 40.012 39.865 0.147 RESID 428 (D): H 8.659 8.659 8.833 -0.174 RESID 429 (R): N 120.083 120.083 119.612 0.471 RESID 429 (R): HA 4.190 4.190 4.215 -0.025 RESID 429 (R): C 178.236 178.236 178.508 -0.272 RESID 429 (R): CA 58.307 58.307 58.615 -0.308 RESID 429 (R): CB 30.073 30.073 30.362 -0.289 RESID 429 (R): H 8.011 8.011 7.447 0.565 RESID 430 (L): N 119.784 119.784 120.832 -1.048 RESID 430 (L): HA 4.048 4.048 4.044 0.004 RESID 430 (L): C 178.209 178.209 178.899 -0.690 RESID 430 (L): CA 57.535 57.535 57.929 -0.394 RESID 430 (L): CB 42.218 42.218 41.751 0.467 RESID 430 (L): H 7.667 7.667 7.486 0.181 RESID 431 (E): N 119.434 119.434 118.322 1.112 RESID 431 (E): HA 3.962 3.962 4.026 -0.064 RESID 431 (E): C 178.773 178.773 179.201 -0.428 RESID 431 (E): CA 59.470 59.470 59.454 0.016 RESID 431 (E): CB 29.667 29.667 29.266 0.401 RESID 431 (E): H 8.339 8.339 8.610 -0.271 RESID 432 (H): N 118.026 118.026 118.421 -0.395 RESID 432 (H): HA 4.463 4.463 4.460 0.003 RESID 432 (H): C 177.322 177.322 177.310 0.012 RESID 432 (H): CA 58.432 58.432 58.592 -0.160 RESID 432 (H): CB 29.237 29.237 30.333 -1.096 RESID 432 (H): H 7.995 7.995 7.523 0.472 RESID 433 (L): N 120.785 120.785 120.982 -0.197 RESID 433 (L): HA 3.971 3.971 4.039 -0.068 RESID 433 (L): C 179.014 179.014 178.434 0.580 RESID 433 (L): CA 57.570 57.570 57.535 0.035 RESID 433 (L): CB 41.606 41.606 41.227 0.379 RESID 433 (L): H 8.077 8.077 7.978 0.099 RESID 434 (E): N 119.107 119.107 119.225 -0.118 RESID 434 (E): HA 4.025 4.025 3.964 0.061 RESID 434 (E): C 178.187 178.187 178.954 -0.767 RESID 434 (E): CA 60.221 60.221 60.316 -0.094 RESID 434 (E): CB 30.104 30.104 29.369 0.735 RESID 434 (E): H 8.443 8.443 8.813 -0.370 RESID 435 (S): N 114.129 114.129 112.251 1.878 RESID 435 (S): HA 4.204 4.204 4.090 0.114 RESID 435 (S): C 175.924 175.924 175.722 0.202 RESID 435 (S): CA 61.303 61.303 61.007 0.296 RESID 435 (S): CB 63.070 63.070 62.669 0.401 RESID 435 (S): H 8.041 8.041 8.376 -0.335 RESID 436 (Q): N 120.201 120.201 119.825 0.376 RESID 436 (Q): HA 4.124 4.124 4.189 -0.065 RESID 436 (Q): C 178.242 178.242 178.208 0.034 RESID 436 (Q): CA 58.242 58.242 57.835 0.407 RESID 436 (Q): CB 29.001 29.001 29.193 -0.192 RESID 436 (Q): H 7.823 7.823 7.514 0.309 RESID 437 (V): N 117.503 117.503 120.803 -3.300 RESID 437 (V): HA 3.955 3.955 4.140 -0.185 RESID 437 (V): C 177.462 177.462 177.604 -0.142 RESID 437 (V): CA 64.414 64.414 65.290 -0.876 RESID 437 (V): CB 32.192 32.192 31.666 0.527 RESID 437 (V): H 7.711 7.711 8.523 -0.812 RESID 438 (L): HA 4.072 4.072 4.197 -0.125 RESID 438 (L): C 177.614 177.614 177.726 -0.112 RESID 438 (L): CA 56.521 56.521 56.091 0.430 RESID 438 (L): CB 42.149 42.149 41.439 0.710 RESID 439 (D): N 118.500 118.500 118.452 0.048 RESID 439 (D): HA 4.685 4.685 4.647 0.038 RESID 439 (D): C 176.372 176.372 177.248 -0.876 RESID 439 (D): CA 54.653 54.653 54.307 0.346 RESID 439 (D): CB 41.425 41.425 42.194 -0.769 RESID 439 (D): H 7.872 7.872 8.025 -0.153 RESID 440 (E): N 120.701 120.701 118.561 2.140 RESID 440 (E): HA 4.188 4.188 4.149 0.039 RESID 440 (E): C 176.739 176.739 177.279 -0.540 RESID 440 (E): CA 57.310 57.310 58.806 -1.496 RESID 440 (E): CB 30.091 30.091 30.110 -0.019 RESID 440 (E): H 7.929 7.929 8.257 -0.328 RESID 441 (Q): N 120.829 120.829 116.660 4.169 RESID 441 (Q): HA 4.341 4.341 4.589 -0.248 RESID 441 (Q): C 176.214 176.214 176.100 0.114 RESID 441 (Q): CA 56.103 56.103 55.462 0.641 RESID 441 (Q): CB 29.607 29.607 29.535 0.072 RESID 441 (Q): H 8.434 8.434 7.868 0.566 RESID 442 (T): N 114.861 114.861 113.535 1.326 RESID 442 (T): HA 4.258 4.258 4.442 -0.184 RESID 442 (T): C 174.095 174.095 173.901 0.194 RESID 442 (T): CA 62.140 62.140 63.407 -1.267 RESID 442 (T): CB 69.870 69.870 69.059 0.811 RESID 442 (T): H 8.038 8.038 8.589 -0.551 RESID 443 (Y): N 122.709 122.709 114.067 8.642 RESID 443 (Y): HA 4.552 4.552 4.136 0.416 RESID 443 (Y): C 175.303 175.303 175.412 -0.109 RESID 443 (Y): CA 57.921 57.921 57.922 -0.001 RESID 443 (Y): CB 38.982 38.982 36.230 2.752 RESID 443 (Y): H 8.171 8.171 7.883 0.288 RESID 444 (Q): N 122.768 122.768 121.351 1.417 RESID 444 (Q): HA 4.284 4.284 4.120 0.164 RESID 444 (Q): C 175.372 175.372 175.416 -0.044 RESID 444 (Q): CA 55.543 55.543 54.968 0.575 RESID 444 (Q): CB 29.894 29.894 27.696 2.198 RESID 444 (Q): H 8.202 8.202 8.708 -0.506 RESID 445 (E): N 122.370 122.370 120.783 1.587 RESID 445 (E): HA 4.225 4.225 3.862 0.363 RESID 445 (E): C 176.058 176.058 175.635 0.423 RESID 445 (E): CA 56.612 56.612 56.731 -0.119 RESID 445 (E): CB 30.517 30.517 29.819 0.698 RESID 445 (E): H 8.371 8.371 7.174 1.197 RESID 446 (D): N 121.090 121.090 124.387 -3.297 RESID 446 (D): HA 4.595 4.595 4.551 0.044 RESID 446 (D): C 175.872 175.872 175.366 0.506 RESID 446 (D): CA 54.382 54.382 54.550 -0.168 RESID 446 (D): CB 41.402 41.402 41.738 -0.336 RESID 446 (D): H 8.336 8.336 8.378 -0.042 RESID 447 (E): N 121.977 121.977 119.208 2.769 RESID 447 (E): HA 4.575 4.575 4.720 -0.145 RESID 447 (E): CA 54.442 54.442 53.165 1.277 RESID 447 (E): CB 30.254 30.254 30.337 -0.083 RESID 447 (E): H 8.194 8.194 7.986 0.208 RESID 448 (P): HA 4.461 4.461 4.565 -0.104 RESID 448 (P): C 177.160 177.160 176.189 0.971 RESID 448 (P): CA 63.371 63.371 63.737 -0.367 RESID 448 (P): CB 32.302 32.302 31.289 1.013 RESID 449 (T): N 114.788 114.788 118.281 -3.493 RESID 449 (T): HA 4.292 4.292 4.640 -0.348 RESID 449 (T): C 174.664 174.664 173.593 1.071 RESID 449 (T): CA 62.117 62.117 60.268 1.849 RESID 449 (T): CB 69.861 69.861 70.821 -0.960 RESID 449 (T): H 8.235 8.235 8.397 -0.162 RESID 450 (I): N 123.074 123.074 124.132 -1.058 RESID 450 (I): HA 4.169 4.169 4.297 -0.128 RESID 450 (I): C 175.683 175.683 175.992 -0.309 RESID 450 (I): CA 60.987 60.987 59.952 1.035 RESID 450 (I): CB 38.983 38.983 36.537 2.446 RESID 450 (I): H 8.043 8.043 8.595 -0.552 RESID 451 (A): N 128.011 128.011 132.024 -4.013 RESID 451 (A): HA 4.332 4.332 4.334 -0.002 RESID 451 (A): C 177.333 177.333 177.017 0.316 RESID 451 (A): CA 52.364 52.364 52.605 -0.241 RESID 451 (A): CB 19.534 19.534 19.880 -0.346 RESID 451 (A): H 8.277 8.277 8.733 -0.456 RESID 452 (S): N 116.575 116.575 113.171 3.404 RESID 452 (S): HA 4.672 4.672 4.770 -0.098 RESID 452 (S): CA 56.230 56.230 55.654 0.576 RESID 452 (S): CB 63.460 63.460 64.095 -0.635 RESID 452 (S): H 8.161 8.161 7.483 0.678 RESID 453 (P): HA 4.395 4.395 4.373 0.022 RESID 453 (P): C 176.993 176.993 175.665 1.328 RESID 453 (P): CA 63.303 63.303 63.538 -0.235 RESID 453 (P): CB 32.149 32.149 30.985 1.164 RESID 454 (V): N 119.733 119.733 123.232 -3.499 RESID 454 (V): HA 4.010 4.010 3.974 0.036 RESID 454 (V): CA 62.674 62.674 61.354 1.320 RESID 454 (V): CB 32.669 32.669 32.322 0.347 RESID 454 (V): H 8.058 8.058 7.945 0.113 RESID 455 (G): N 111.901 111.901 108.378 3.523 RESID 455 (G): CA 45.152 45.152 44.587 0.565 RESID 455 (G): H 8.255 8.255 7.530 0.725 RESID 456 (W): N 122.405 122.405 123.757 -1.352 RESID 456 (W): HA 4.929 4.929 4.702 0.227 RESID 456 (W): CA 55.029 55.029 54.895 0.134 RESID 456 (W): CB 29.383 29.383 29.562 -0.179 RESID 456 (W): H 7.906 7.906 7.946 -0.040 RESID 457 (P): HA 4.429 4.429 4.368 0.061 RESID 457 (P): C 175.951 175.951 176.282 -0.331 RESID 457 (P): CA 63.558 63.558 63.233 0.325 RESID 457 (P): CB 31.932 31.932 31.606 0.326 N HA C CA CB H RESID 336 (L): 6.454 ----- ----- ----- 1.070 0.288 RESID 337 (L): ----- -0.632 ----- 0.139 -1.540 ----- RESID 338 (W): -1.206 -0.863 ----- 1.022 -0.028 0.166 RESID 339 (D): ----- -0.996 -0.288 -0.876 0.827 ----- RESID 340 (Y): -0.409 -0.196 -0.525 0.376 0.573 0.181 RESID 341 (V): -4.009 -0.495 -0.179 0.715 -0.752 -0.252 RESID 342 (Y): -0.862 -0.237 1.385 1.916 0.042 -0.031 RESID 343 (Q): 0.480 -0.073 1.924 0.519 -0.945 -0.093 RESID 344 (L): 2.019 -0.226 0.818 1.016 -0.387 0.267 RESID 345 (L): 0.013 -0.455 0.374 -0.274 0.143 0.149 RESID 346 (S): 1.203 0.068 -1.538 0.432 0.452 0.036 RESID 347 (D): 1.190 0.100 -0.697 -0.371 -0.237 -0.285 RESID 348 (S): -0.886 0.058 0.177 1.107 0.221 -0.133 RESID 349 (R): -0.304 0.267 0.102 -0.221 0.190 0.497 RESID 350 (Y): -0.073 0.186 0.949 2.740 1.306 1.012 RESID 351 (E): 0.452 0.168 -0.797 0.434 0.943 -0.248 RESID 352 (N): -0.615 -0.159 -1.011 0.412 -2.037 0.274 RESID 353 (F): -0.789 0.202 1.246 ----- 0.085 0.654 RESID 354 (I): 3.014 0.082 6.239 -0.554 -1.250 -0.380 RESID 355 (R): -2.183 0.051 0.966 0.182 0.023 -0.212 RESID 356 (W): -0.451 0.186 0.083 -0.241 1.360 0.233 RESID 357 (E): 0.274 0.223 0.339 -0.429 -0.140 0.784 RESID 358 (D): -1.767 -0.104 0.767 -0.184 0.124 -0.603 RESID 359 (K): 2.509 -0.290 0.963 1.440 0.397 0.489 RESID 360 (E): 1.528 -0.187 1.076 1.144 -0.795 0.510 RESID 361 (S): 0.580 0.027 -2.884 -0.261 -0.438 -0.812 RESID 362 (K): -0.209 -0.325 0.491 0.364 -0.432 0.011 RESID 363 (I): -2.560 0.355 1.179 0.736 2.821 -0.014 RESID 364 (F): 1.776 0.255 6.591 -0.228 1.420 0.616 RESID 365 (R): -2.512 0.886 1.991 0.002 2.715 0.330 RESID 366 (I): -2.487 0.254 -0.781 0.583 0.537 0.641 RESID 367 (V): 1.809 -0.221 -0.225 -0.014 0.293 -0.414 RESID 368 (D): -5.252 0.142 ----- -0.487 0.502 -0.824 RESID 369 (P): ----- -0.547 -0.378 -0.072 -0.845 ----- RESID 370 (N): -1.209 -0.041 0.784 0.030 0.039 -0.274 RESID 371 (G): 3.558 ----- -0.626 0.992 ----- 0.869 RESID 372 (L): -0.738 -0.286 -1.067 0.051 0.807 0.261 RESID 373 (A): -1.605 0.272 -1.073 0.325 -0.206 -0.528 RESID 374 (R): -0.751 -0.041 0.375 0.428 0.150 -0.389 RESID 375 (L): 0.990 -0.094 0.769 0.201 -0.158 -0.511 RESID 376 (W): 0.149 0.309 -0.527 -0.934 -0.233 -0.297 RESID 377 (G): -1.329 ----- 0.411 1.046 ----- -0.036 RESID 378 (N): -1.522 0.120 0.939 -0.124 -0.279 0.010 RESID 379 (H): 1.946 -0.057 -0.395 0.968 -0.003 0.471 RESID 380 (K): -1.513 -0.240 0.293 -0.888 0.147 0.071 RESID 381 (N): 3.084 0.157 0.136 -0.028 0.551 0.137 RESID 382 (R): -1.491 0.043 0.626 -0.664 -0.102 0.322 RESID 383 (T): 1.381 -0.132 -0.130 -0.614 0.125 -0.161 RESID 384 (N): -1.566 -0.223 1.003 0.543 0.788 0.119 RESID 385 (M): -0.628 -0.252 0.263 0.018 -4.375 0.389 RESID 386 (T): -4.771 -0.157 1.309 -1.044 0.500 -1.026 RESID 387 (Y): -2.369 0.002 -0.057 -1.117 -1.220 0.368 RESID 388 (E): 3.135 -0.286 -0.026 0.591 -0.207 -0.360 RESID 389 (K): 0.982 -0.271 0.655 1.529 0.645 -0.447 RESID 390 (M): 0.703 -0.534 0.642 1.696 -0.252 0.064 RESID 391 (S): -1.160 -0.073 0.324 0.395 -0.225 0.158 RESID 392 (R): 0.556 -0.110 0.517 0.772 0.720 -0.188 RESID 393 (A): 0.234 -0.072 0.273 0.372 -0.196 -0.106 RESID 394 (L): -1.295 0.728 -0.043 1.558 -0.155 0.910 RESID 395 (R): -2.182 -0.170 1.062 0.699 0.613 -0.720 RESID 396 (H): 0.998 -0.025 0.111 -0.686 -0.012 -0.381 RESID 397 (Y): -3.199 -0.160 0.987 2.526 0.823 -0.340 RESID 398 (Y): 3.398 0.692 -5.888 -1.350 -0.388 0.522 RESID 399 (K): 2.888 -0.131 0.096 1.540 0.043 0.128 RESID 400 (L): -2.355 -0.054 -0.203 0.030 1.847 -0.874 RESID 401 (N): 2.715 -0.096 -2.287 0.353 1.131 0.349 RESID 402 (I): -3.302 0.105 1.047 -0.387 1.259 -0.303 RESID 403 (I): -0.175 -0.418 -0.029 -0.063 1.356 -0.485 RESID 404 (R): -0.873 0.043 0.848 0.100 1.257 0.535 RESID 405 (K): 4.204 -0.618 0.260 0.618 -0.493 -0.081 RESID 406 (E): 3.405 0.082 ----- -0.505 0.598 -0.731 RESID 407 (P): ----- 0.056 0.602 -0.449 1.249 ----- RESID 408 (G): -3.594 ----- 0.015 0.781 ----- 0.026 RESID 409 (Q): -2.734 -0.120 -0.235 -0.498 0.806 -0.136 RESID 410 (R): -1.889 0.111 -0.863 -0.244 2.094 -0.325 RESID 411 (L): -0.780 -0.453 -2.095 1.421 -0.815 0.287 RESID 412 (L): -2.689 0.718 -0.338 -0.964 4.179 -0.724 RESID 413 (F): -2.702 -0.628 -1.835 1.716 1.986 -0.298 RESID 414 (R): -0.374 0.342 2.925 -0.908 2.071 0.125 RESID 415 (F): -3.194 -0.099 0.063 0.498 2.057 -0.507 RESID 416 (M): -3.207 0.254 0.107 -2.799 -1.386 -0.407 RESID 417 (K): 3.437 0.165 0.749 -0.248 2.655 0.208 RESID 418 (T): 1.742 -0.123 ----- 1.174 -0.276 -0.219 RESID 419 (P): ----- 0.501 -1.021 -0.947 -0.044 ----- RESID 420 (D): -0.176 -0.168 0.752 -0.249 -0.064 -0.581 RESID 421 (E): 2.151 -0.036 1.297 0.139 0.943 0.118 RESID 422 (I): 2.933 0.025 0.379 -0.099 0.407 0.425 RESID 423 (M): -0.154 0.158 -0.419 -1.698 -0.194 0.167 RESID 424 (S): 1.158 0.031 1.064 0.813 0.591 0.139 RESID 425 (G): -0.624 ----- 0.267 -0.668 ----- 0.158 RESID 426 (R): -2.044 -0.501 0.955 1.909 0.347 0.133 RESID 427 (T): 1.000 -0.024 0.187 -2.610 0.323 0.224 RESID 428 (D): 1.018 0.039 -0.112 -0.690 0.147 -0.174 RESID 429 (R): 0.471 -0.025 -0.272 -0.308 -0.289 0.565 RESID 430 (L): -1.048 0.004 -0.690 -0.394 0.467 0.181 RESID 431 (E): 1.112 -0.064 -0.428 0.016 0.401 -0.271 RESID 432 (H): -0.395 0.003 0.012 -0.160 -1.096 0.472 RESID 433 (L): -0.197 -0.068 0.580 0.035 0.379 0.099 RESID 434 (E): -0.118 0.061 -0.767 -0.094 0.735 -0.370 RESID 435 (S): 1.878 0.114 0.202 0.296 0.401 -0.335 RESID 436 (Q): 0.376 -0.065 0.034 0.407 -0.192 0.309 RESID 437 (V): -3.300 -0.185 -0.142 -0.876 0.527 -0.812 RESID 438 (L): ----- -0.125 -0.112 0.430 0.710 ----- RESID 439 (D): 0.048 0.038 -0.876 0.346 -0.769 -0.153 RESID 440 (E): 2.140 0.039 -0.540 -1.496 -0.019 -0.328 RESID 441 (Q): 4.169 -0.248 0.114 0.641 0.072 0.566 RESID 442 (T): 1.326 -0.184 0.194 -1.267 0.811 -0.551 RESID 443 (Y): 8.642 0.416 -0.109 -0.001 2.752 0.288 RESID 444 (Q): 1.417 0.164 -0.044 0.575 2.198 -0.506 RESID 445 (E): 1.587 0.363 0.423 -0.119 0.698 1.197 RESID 446 (D): -3.297 0.044 0.506 -0.168 -0.336 -0.042 RESID 447 (E): 2.769 -0.145 ----- 1.277 -0.083 0.208 RESID 448 (P): ----- -0.104 0.971 -0.367 1.013 ----- RESID 449 (T): -3.493 -0.348 1.071 1.849 -0.960 -0.162 RESID 450 (I): -1.058 -0.128 -0.309 1.035 2.446 -0.552 RESID 451 (A): -4.013 -0.002 0.316 -0.241 -0.346 -0.456 RESID 452 (S): 3.404 -0.098 ----- 0.576 -0.635 0.678 RESID 453 (P): ----- 0.022 1.328 -0.235 1.164 ----- RESID 454 (V): -3.499 0.036 ----- 1.320 0.347 0.113 RESID 455 (G): 3.523 ----- ----- 0.565 ----- 0.725 RESID 456 (W): -1.352 0.227 ----- 0.134 -0.179 -0.040 RESID 457 (P): ----- 0.061 -0.331 0.325 0.326 ----- DATA CS_STAT_INFO N RMS: 2.392 ppm Count: 114 Average Difference: -0.019 +/- 2.402 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 127 Average Difference: 0.030 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.343 ppm Count: 111 Average Difference: -0.210 +/- 1.332 ppm DATA CS_STAT_INFO CA RMS: 0.933 ppm Count: 121 Average Difference: -0.179 +/- 0.920 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 117 Average Difference: -0.331 +/- 1.078 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 114 Average Difference: -0.005 +/- 0.448 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 119.074 4.533 RESID 335 (R): HA 4.382 4.382 4.699 -0.317 RESID 335 (R): CA 56.926 56.926 55.346 1.580 RESID 335 (R): H 9.161 9.161 9.196 -0.035 RESID 336 (L): N 122.412 122.412 120.739 1.673 RESID 336 (L): CB 42.172 42.172 41.908 0.264 RESID 336 (L): H 8.775 8.775 7.451 1.324 RESID 337 (L): HA 3.669 3.669 4.371 -0.702 RESID 337 (L): CA 59.053 59.053 58.679 0.374 RESID 337 (L): CB 40.447 40.447 42.021 -1.574 RESID 338 (W): N 114.197 114.197 115.338 -1.141 RESID 338 (W): HA 3.747 3.747 4.607 -0.860 RESID 338 (W): CA 60.071 60.071 58.983 1.088 RESID 338 (W): CB 28.481 28.481 28.510 -0.029 RESID 338 (W): H 7.595 7.595 7.449 0.146 RESID 339 (D): HA 3.648 3.648 4.685 -1.037 RESID 339 (D): C 177.491 177.491 177.902 -0.411 RESID 339 (D): CA 56.197 56.197 57.276 -1.079 RESID 339 (D): CB 41.702 41.702 40.966 0.736 RESID 340 (Y): N 120.786 120.786 121.601 -0.815 RESID 340 (Y): HA 3.851 3.851 4.113 -0.262 RESID 340 (Y): C 177.016 177.016 177.682 -0.666 RESID 340 (Y): CA 61.921 61.921 61.303 0.618 RESID 340 (Y): CB 39.202 39.202 38.754 0.448 RESID 340 (Y): H 7.929 7.929 7.624 0.305 RESID 341 (V): N 114.828 114.828 119.145 -4.317 RESID 341 (V): HA 2.982 2.982 3.652 -0.670 RESID 341 (V): C 176.795 176.795 177.157 -0.362 RESID 341 (V): CA 66.855 66.855 65.637 1.218 RESID 341 (V): CB 31.152 31.152 31.892 -0.740 RESID 341 (V): H 8.291 8.291 8.489 -0.198 RESID 342 (Y): N 119.177 119.177 119.238 -0.061 RESID 342 (Y): HA 3.617 3.617 3.921 -0.304 RESID 342 (Y): C 178.765 178.765 176.871 1.894 RESID 342 (Y): CA 62.960 62.960 60.888 2.072 RESID 342 (Y): CB 38.232 38.232 38.306 -0.074 RESID 342 (Y): H 7.712 7.712 7.834 -0.122 RESID 343 (Q): N 118.873 118.873 118.051 0.822 RESID 343 (Q): HA 3.833 3.833 3.981 -0.148 RESID 343 (Q): C 179.917 179.917 178.650 1.267 RESID 343 (Q): CA 58.821 58.821 58.234 0.587 RESID 343 (Q): CB 27.649 27.649 28.599 -0.950 RESID 343 (Q): H 8.076 8.076 7.743 0.333 RESID 344 (L): N 121.381 121.381 120.020 1.361 RESID 344 (L): HA 3.611 3.611 3.709 -0.098 RESID 344 (L): C 179.861 179.861 179.159 0.702 RESID 344 (L): CA 58.121 58.121 57.087 1.034 RESID 344 (L): CB 41.382 41.382 41.562 -0.180 RESID 344 (L): H 7.772 7.772 7.384 0.388 RESID 345 (L): N 116.801 116.801 116.443 0.358 RESID 345 (L): HA 3.513 3.513 3.988 -0.475 RESID 345 (L): C 178.221 178.221 177.774 0.447 RESID 345 (L): CA 56.568 56.568 56.486 0.082 RESID 345 (L): CB 41.431 41.431 41.099 0.332 RESID 345 (L): H 7.546 7.546 7.484 0.062 RESID 346 (S): N 112.511 112.511 111.945 0.566 RESID 346 (S): HA 4.542 4.542 4.520 0.022 RESID 346 (S): C 172.510 172.510 173.978 -1.468 RESID 346 (S): CA 58.891 58.891 57.804 1.087 RESID 346 (S): CB 63.993 63.993 63.689 0.304 RESID 346 (S): H 7.277 7.277 7.403 -0.126 RESID 347 (D): N 122.234 122.234 121.247 0.987 RESID 347 (D): HA 4.969 4.969 4.937 0.032 RESID 347 (D): C 175.703 175.703 176.564 -0.861 RESID 347 (D): CA 52.761 52.761 52.928 -0.167 RESID 347 (D): CB 43.427 43.427 43.691 -0.264 RESID 347 (D): H 7.353 7.353 7.526 -0.173 RESID 348 (S): N 120.139 120.139 120.814 -0.675 RESID 348 (S): HA 4.371 4.371 4.272 0.099 RESID 348 (S): C 176.259 176.259 176.105 0.154 RESID 348 (S): CA 61.131 61.131 60.232 0.899 RESID 348 (S): CB 63.177 63.177 63.268 -0.091 RESID 348 (S): H 8.691 8.691 8.864 -0.173 RESID 349 (R): N 122.716 122.716 122.009 0.707 RESID 349 (R): HA 4.114 4.114 3.914 0.200 RESID 349 (R): C 178.154 178.154 177.635 0.519 RESID 349 (R): CA 58.531 58.531 58.428 0.103 RESID 349 (R): CB 29.794 29.794 29.549 0.245 RESID 349 (R): H 8.586 8.586 7.746 0.840 RESID 350 (Y): N 116.201 116.201 116.972 -0.771 RESID 350 (Y): HA 4.883 4.883 4.864 0.019 RESID 350 (Y): C 177.029 177.029 176.095 0.934 RESID 350 (Y): CA 58.741 58.741 56.437 2.304 RESID 350 (Y): CB 37.642 37.642 36.492 1.149 RESID 350 (Y): H 8.291 8.291 7.434 0.857 RESID 351 (E): N 120.803 120.803 120.396 0.407 RESID 351 (E): HA 4.466 4.466 4.265 0.201 RESID 351 (E): C 176.324 176.324 176.943 -0.619 RESID 351 (E): CA 59.132 59.132 58.761 0.371 RESID 351 (E): CB 29.864 29.864 28.973 0.891 RESID 351 (E): H 7.513 7.513 7.820 -0.307 RESID 352 (N): N 114.531 114.531 115.684 -1.153 RESID 352 (N): HA 4.492 4.492 4.614 -0.122 RESID 352 (N): C 174.497 174.497 175.502 -1.005 RESID 352 (N): CA 54.122 54.122 53.494 0.628 RESID 352 (N): CB 36.935 36.935 39.090 -2.155 RESID 352 (N): H 8.649 8.649 8.333 0.316 RESID 353 (F): N 115.501 115.501 116.905 -1.404 RESID 353 (F): HA 4.751 4.751 4.591 0.160 RESID 353 (F): C 176.442 176.442 175.079 1.363 RESID 353 (F): CB 41.502 41.502 41.805 -0.303 RESID 353 (F): H 8.555 8.555 7.911 0.644 RESID 354 (I): N 120.734 120.734 118.039 2.695 RESID 354 (I): HA 5.059 5.059 5.043 0.016 RESID 354 (I): C 179.332 179.332 173.088 6.244 RESID 354 (I): CA 59.831 59.831 60.407 -0.576 RESID 354 (I): CB 40.623 40.623 41.931 -1.308 RESID 354 (I): H 8.428 8.428 8.791 -0.363 RESID 355 (R): N 121.187 121.187 123.223 -2.036 RESID 355 (R): HA 4.904 4.904 4.896 0.008 RESID 355 (R): C 175.152 175.152 174.130 1.022 RESID 355 (R): CA 54.529 54.529 54.457 0.072 RESID 355 (R): CB 33.599 33.599 33.895 -0.296 RESID 355 (R): H 8.671 8.671 8.781 -0.110 RESID 356 (W): N 122.024 122.024 123.302 -1.278 RESID 356 (W): HA 4.884 4.884 4.755 0.129 RESID 356 (W): C 176.642 176.642 176.688 -0.046 RESID 356 (W): CA 57.960 57.960 57.863 0.097 RESID 356 (W): CB 30.634 30.634 29.643 0.991 RESID 356 (W): H 9.159 9.159 8.795 0.364 RESID 357 (E): N 125.331 125.331 125.455 -0.124 RESID 357 (E): HA 4.681 4.681 4.392 0.289 RESID 357 (E): C 176.775 176.775 176.380 0.395 RESID 357 (E): CA 56.990 56.990 58.048 -1.058 RESID 357 (E): CB 31.579 31.579 30.676 0.903 RESID 357 (E): H 9.504 9.504 8.578 0.926 RESID 358 (D): N 116.213 116.213 118.707 -2.494 RESID 358 (D): HA 4.771 4.771 4.894 -0.123 RESID 358 (D): C 176.167 176.167 175.415 0.752 RESID 358 (D): CA 53.541 53.541 53.339 0.202 RESID 358 (D): CB 41.932 41.932 41.881 0.051 RESID 358 (D): H 7.846 7.846 8.322 -0.476 RESID 359 (K): N 127.762 127.762 125.810 1.952 RESID 359 (K): HA 3.157 3.157 3.272 -0.115 RESID 359 (K): C 178.776 178.776 177.789 0.987 RESID 359 (K): CA 60.229 60.229 58.566 1.663 RESID 359 (K): CB 32.734 32.734 32.070 0.664 RESID 359 (K): H 9.216 9.216 8.593 0.623 RESID 360 (E): N 119.601 119.601 117.515 2.086 RESID 360 (E): HA 3.925 3.925 4.079 -0.154 RESID 360 (E): C 178.684 178.684 177.549 1.135 RESID 360 (E): CA 59.570 59.570 58.565 1.006 RESID 360 (E): CB 29.177 29.177 29.813 -0.636 RESID 360 (E): H 8.340 8.340 7.939 0.401 RESID 361 (S): N 113.301 113.301 114.006 -0.705 RESID 361 (S): HA 4.494 4.494 4.471 0.023 RESID 361 (S): C 172.357 172.357 175.188 -2.831 RESID 361 (S): CA 58.807 58.807 59.044 -0.237 RESID 361 (S): CB 63.768 63.768 64.233 -0.465 RESID 361 (S): H 7.463 7.463 8.242 -0.779 RESID 362 (K): N 115.170 115.170 115.019 0.151 RESID 362 (K): HA 3.910 3.910 4.289 -0.379 RESID 362 (K): C 175.500 175.500 174.963 0.537 RESID 362 (K): CA 57.630 57.630 57.370 0.260 RESID 362 (K): CB 29.801 29.801 30.282 -0.481 RESID 362 (K): H 7.752 7.752 7.713 0.039 RESID 363 (I): N 118.274 118.274 120.729 -2.455 RESID 363 (I): HA 5.375 5.375 5.023 0.352 RESID 363 (I): C 177.068 177.068 175.769 1.299 RESID 363 (I): CA 60.428 60.428 59.622 0.806 RESID 363 (I): CB 40.206 40.206 37.295 2.911 RESID 363 (I): H 8.262 8.262 8.321 -0.059 RESID 364 (F): N 128.285 128.285 126.518 1.767 RESID 364 (F): HA 5.566 5.566 5.238 0.328 RESID 364 (F): C 179.560 179.560 173.028 6.532 RESID 364 (F): CA 55.080 55.080 55.180 -0.100 RESID 364 (F): CB 44.097 44.097 42.729 1.368 RESID 364 (F): H 9.936 9.936 9.272 0.664 RESID 365 (R): N 120.953 120.953 123.172 -2.219 RESID 365 (R): HA 5.484 5.484 4.564 0.920 RESID 365 (R): C 176.522 176.522 174.488 2.034 RESID 365 (R): CA 53.584 53.584 53.580 0.004 RESID 365 (R): CB 36.439 36.439 33.941 2.498 RESID 365 (R): H 9.430 9.430 9.135 0.295 RESID 366 (I): N 125.455 125.455 127.688 -2.233 RESID 366 (I): HA 4.201 4.201 3.989 0.212 RESID 366 (I): C 173.923 173.923 174.726 -0.803 RESID 366 (I): CA 63.110 63.110 62.425 0.685 RESID 366 (I): CB 37.964 37.964 37.450 0.514 RESID 366 (I): H 8.639 8.639 7.944 0.695 RESID 367 (V): N 129.251 129.251 127.652 1.599 RESID 367 (V): HA 3.674 3.674 3.823 -0.149 RESID 367 (V): C 175.948 175.948 175.819 0.129 RESID 367 (V): CA 64.171 64.171 64.584 -0.413 RESID 367 (V): CB 32.870 32.870 32.637 0.233 RESID 367 (V): H 7.839 7.839 8.426 -0.587 RESID 368 (D): N 114.991 114.991 118.720 -3.729 RESID 368 (D): HA 5.213 5.213 5.057 0.156 RESID 368 (D): CA 50.242 50.242 50.577 -0.334 RESID 368 (D): CB 42.169 42.169 41.906 0.263 RESID 368 (D): H 7.279 7.279 7.941 -0.662 RESID 369 (P): HA 3.794 3.794 4.339 -0.545 RESID 369 (P): C 178.037 178.037 178.282 -0.245 RESID 369 (P): CA 65.619 65.619 65.637 -0.018 RESID 369 (P): CB 31.057 31.057 31.771 -0.714 RESID 370 (N): N 115.439 115.439 116.811 -1.372 RESID 370 (N): HA 4.596 4.596 4.580 0.016 RESID 370 (N): C 178.570 178.570 177.812 0.758 RESID 370 (N): CA 56.501 56.501 56.167 0.334 RESID 370 (N): CB 38.012 38.012 37.846 0.166 RESID 370 (N): H 8.121 8.121 8.708 -0.587 RESID 371 (G): N 111.317 111.317 108.540 2.777 RESID 371 (G): C 176.090 176.090 176.854 -0.764 RESID 371 (G): CA 47.932 47.932 46.952 0.980 RESID 371 (G): H 8.622 8.622 8.512 0.110 RESID 372 (L): N 122.892 122.892 123.864 -0.972 RESID 372 (L): HA 4.031 4.031 4.302 -0.271 RESID 372 (L): C 177.766 177.766 178.989 -1.223 RESID 372 (L): CA 57.830 57.830 57.861 -0.031 RESID 372 (L): CB 42.132 42.132 41.315 0.817 RESID 372 (L): H 8.881 8.881 8.726 0.155 RESID 373 (A): N 120.112 120.112 121.703 -1.591 RESID 373 (A): HA 4.458 4.458 4.112 0.346 RESID 373 (A): C 179.093 179.093 179.831 -0.738 RESID 373 (A): CA 55.451 55.451 55.198 0.253 RESID 373 (A): CB 18.324 18.324 18.531 -0.207 RESID 373 (A): H 8.072 8.072 8.782 -0.710 RESID 374 (R): N 117.916 117.916 118.863 -0.947 RESID 374 (R): HA 4.093 4.093 4.226 -0.133 RESID 374 (R): C 179.473 179.473 179.501 -0.028 RESID 374 (R): CA 59.372 59.372 58.166 1.206 RESID 374 (R): CB 30.114 30.114 29.594 0.520 RESID 374 (R): H 7.769 7.769 8.183 -0.414 RESID 375 (L): N 121.489 121.489 120.026 1.463 RESID 375 (L): HA 4.007 4.007 4.122 -0.115 RESID 375 (L): C 180.049 180.049 179.346 0.703 RESID 375 (L): CA 58.390 58.390 58.166 0.224 RESID 375 (L): CB 41.552 41.552 41.668 -0.116 RESID 375 (L): H 7.903 7.903 8.451 -0.548 RESID 376 (W): N 121.466 121.466 120.688 0.778 RESID 376 (W): HA 4.089 4.089 3.706 0.383 RESID 376 (W): C 177.939 177.939 178.603 -0.664 RESID 376 (W): CA 60.022 60.022 61.112 -1.091 RESID 376 (W): CB 28.817 28.817 29.253 -0.436 RESID 376 (W): H 8.633 8.633 8.215 0.418 RESID 377 (G): N 105.142 105.142 105.815 -0.673 RESID 377 (G): C 176.128 176.128 175.642 0.486 RESID 377 (G): CA 48.035 48.035 47.186 0.849 RESID 377 (G): H 8.828 8.828 9.088 -0.260 RESID 378 (N): N 120.327 120.327 120.032 0.295 RESID 378 (N): HA 4.402 4.402 4.404 -0.002 RESID 378 (N): C 178.625 178.625 176.804 1.821 RESID 378 (N): CA 56.231 56.231 55.587 0.645 RESID 378 (N): CB 38.132 38.132 38.517 -0.385 RESID 378 (N): H 8.212 8.212 8.057 0.155 RESID 379 (H): N 121.871 121.871 117.946 3.925 RESID 379 (H): HA 4.205 4.205 4.448 -0.243 RESID 379 (H): C 176.086 176.086 176.474 -0.388 RESID 379 (H): CA 59.390 59.390 57.951 1.439 RESID 379 (H): CB 29.564 29.564 30.216 -0.652 RESID 379 (H): H 8.094 8.094 7.402 0.693 RESID 380 (K): N 115.181 115.181 118.216 -3.035 RESID 380 (K): HA 3.911 3.911 4.089 -0.178 RESID 380 (K): C 175.348 175.348 174.877 0.471 RESID 380 (K): CA 53.632 53.632 54.406 -0.774 RESID 380 (K): CB 30.742 30.742 30.808 -0.066 RESID 380 (K): H 7.482 7.482 7.661 -0.179 RESID 381 (N): N 116.362 116.362 113.377 2.985 RESID 381 (N): HA 4.259 4.259 4.106 0.153 RESID 381 (N): C 174.400 174.400 174.383 0.017 RESID 381 (N): CA 54.312 54.312 53.952 0.360 RESID 381 (N): CB 37.272 37.272 36.526 0.746 RESID 381 (N): H 7.753 7.753 7.703 0.050 RESID 382 (R): N 117.723 117.723 119.467 -1.744 RESID 382 (R): HA 4.658 4.658 4.543 0.115 RESID 382 (R): C 176.209 176.209 177.299 -1.090 RESID 382 (R): CA 53.668 53.668 55.092 -1.424 RESID 382 (R): CB 32.212 32.212 30.460 1.752 RESID 382 (R): H 8.476 8.476 8.185 0.291 RESID 383 (T): N 114.109 114.109 117.650 -3.541 RESID 383 (T): HA 4.221 4.221 4.278 -0.057 RESID 383 (T): C 174.644 174.644 175.190 -0.546 RESID 383 (T): CA 62.187 62.187 63.824 -1.637 RESID 383 (T): CB 69.710 69.710 69.474 0.236 RESID 383 (T): H 8.333 8.333 9.156 -0.823 RESID 384 (N): N 118.768 118.768 121.260 -2.492 RESID 384 (N): HA 4.609 4.609 4.814 -0.205 RESID 384 (N): C 174.975 174.975 174.074 0.901 RESID 384 (N): CA 53.193 53.193 52.266 0.928 RESID 384 (N): CB 37.632 37.632 37.272 0.360 RESID 384 (N): H 8.521 8.521 8.106 0.415 RESID 385 (M): N 119.621 119.621 121.966 -2.345 RESID 385 (M): HA 4.566 4.566 4.932 -0.366 RESID 385 (M): C 175.078 175.078 174.647 0.431 RESID 385 (M): CA 55.298 55.298 55.164 0.134 RESID 385 (M): CB 31.244 31.244 35.043 -3.799 RESID 385 (M): H 8.162 8.162 7.389 0.773 RESID 386 (T): N 113.114 113.114 117.349 -4.235 RESID 386 (T): HA 4.824 4.824 4.573 0.251 RESID 386 (T): C 175.549 175.549 174.575 0.974 RESID 386 (T): CA 59.060 59.060 61.498 -2.438 RESID 386 (T): CB 72.290 72.290 72.030 0.260 RESID 386 (T): H 7.031 7.031 7.991 -0.960 RESID 387 (Y): N 123.401 123.401 123.974 -0.573 RESID 387 (Y): HA 4.134 4.134 4.148 -0.014 RESID 387 (Y): C 177.304 177.304 176.985 0.319 RESID 387 (Y): CA 62.300 62.300 62.827 -0.527 RESID 387 (Y): CB 37.359 37.359 38.819 -1.460 RESID 387 (Y): H 9.691 9.691 9.018 0.673 RESID 388 (E): N 120.999 120.999 117.527 3.472 RESID 388 (E): HA 3.823 3.823 4.127 -0.304 RESID 388 (E): C 179.213 179.213 178.654 0.559 RESID 388 (E): CA 60.477 60.477 60.130 0.347 RESID 388 (E): CB 28.895 28.895 28.663 0.232 RESID 388 (E): H 8.838 8.838 9.010 -0.172 RESID 389 (K): N 118.962 118.962 116.679 2.283 RESID 389 (K): HA 3.939 3.939 4.187 -0.248 RESID 389 (K): C 178.797 178.797 178.773 0.024 RESID 389 (K): CA 60.065 60.065 58.586 1.480 RESID 389 (K): CB 33.378 33.378 32.528 0.850 RESID 389 (K): H 7.506 7.506 7.283 0.223 RESID 390 (M): N 120.087 120.087 119.311 0.776 RESID 390 (M): HA 3.869 3.869 4.061 -0.192 RESID 390 (M): C 178.146 178.146 177.482 0.664 RESID 390 (M): CA 59.776 59.776 58.172 1.604 RESID 390 (M): CB 33.462 33.462 32.732 0.730 RESID 390 (M): H 8.051 8.051 7.846 0.205 RESID 391 (S): N 114.537 114.537 115.113 -0.576 RESID 391 (S): HA 3.786 3.786 3.857 -0.071 RESID 391 (S): C 176.380 176.380 176.020 0.360 RESID 391 (S): CA 61.600 61.600 60.670 0.930 RESID 391 (S): CB 62.251 62.251 62.952 -0.701 RESID 391 (S): H 8.853 8.853 8.568 0.285 RESID 392 (R): N 122.214 122.214 121.362 0.852 RESID 392 (R): HA 3.928 3.928 4.047 -0.119 RESID 392 (R): C 178.732 178.732 178.087 0.645 RESID 392 (R): CA 59.490 59.490 58.552 0.938 RESID 392 (R): CB 30.207 30.207 29.431 0.776 RESID 392 (R): H 7.471 7.471 7.590 -0.119 RESID 393 (A): N 121.091 121.091 121.133 -0.042 RESID 393 (A): HA 4.162 4.162 4.164 -0.002 RESID 393 (A): C 179.699 179.699 179.302 0.397 RESID 393 (A): CA 54.722 54.722 54.301 0.421 RESID 393 (A): CB 18.154 18.154 18.283 -0.129 RESID 393 (A): H 7.376 7.376 7.232 0.144 RESID 394 (L): N 117.568 117.568 118.821 -1.253 RESID 394 (L): HA 3.777 3.777 2.969 0.808 RESID 394 (L): C 178.085 178.085 178.138 -0.053 RESID 394 (L): CA 58.075 58.075 56.534 1.541 RESID 394 (L): CB 41.052 41.052 41.078 -0.026 RESID 394 (L): H 7.853 7.853 6.975 0.878 RESID 395 (R): N 116.111 116.111 118.537 -2.426 RESID 395 (R): HA 3.529 3.529 3.902 -0.373 RESID 395 (R): C 179.519 179.519 178.532 0.987 RESID 395 (R): CA 59.133 59.133 58.730 0.403 RESID 395 (R): CB 30.004 30.004 29.399 0.605 RESID 395 (R): H 7.521 7.521 7.981 -0.460 RESID 396 (H): N 118.081 118.081 116.618 1.463 RESID 396 (H): HA 4.436 4.436 4.484 -0.048 RESID 396 (H): C 177.826 177.826 177.796 0.030 RESID 396 (H): CA 59.063 59.063 59.569 -0.506 RESID 396 (H): CB 30.154 30.154 30.148 0.005 RESID 396 (H): H 7.241 7.241 7.642 -0.401 RESID 397 (Y): N 116.301 116.301 119.387 -3.086 RESID 397 (Y): HA 4.128 4.128 4.255 -0.127 RESID 397 (Y): C 179.075 179.075 178.008 1.067 RESID 397 (Y): CA 61.525 61.525 58.871 2.654 RESID 397 (Y): CB 37.522 37.522 36.545 0.977 RESID 397 (Y): H 7.532 7.532 7.617 -0.085 RESID 398 (Y): N 121.389 121.389 117.899 3.490 RESID 398 (Y): HA 5.474 5.474 4.718 0.756 RESID 398 (Y): C 172.285 172.285 178.045 -5.760 RESID 398 (Y): CA 57.651 57.651 59.626 -1.975 RESID 398 (Y): CB 37.055 37.055 37.555 -0.500 RESID 398 (Y): H 8.061 8.061 7.479 0.582 RESID 399 (K): N 121.098 121.098 117.629 3.469 RESID 399 (K): HA 4.125 4.125 4.261 -0.136 RESID 399 (K): C 178.122 178.122 178.188 -0.066 RESID 399 (K): CA 58.801 58.801 56.715 2.086 RESID 399 (K): CB 32.242 32.242 32.238 0.004 RESID 399 (K): H 7.799 7.799 7.732 0.067 RESID 400 (L): N 116.117 116.117 117.545 -1.428 RESID 400 (L): HA 4.312 4.312 4.357 -0.045 RESID 400 (L): C 175.903 175.903 176.422 -0.519 RESID 400 (L): CA 54.642 54.642 55.054 -0.412 RESID 400 (L): CB 42.796 42.796 42.013 0.783 RESID 400 (L): H 7.257 7.257 7.886 -0.629 RESID 401 (N): N 115.181 115.181 114.673 0.508 RESID 401 (N): HA 4.368 4.368 4.379 -0.011 RESID 401 (N): C 173.597 173.597 175.459 -1.862 RESID 401 (N): CA 54.622 54.622 54.232 0.390 RESID 401 (N): CB 37.252 37.252 37.176 0.076 RESID 401 (N): H 8.061 8.061 7.588 0.473 RESID 402 (I): N 114.031 114.031 118.528 -4.497 RESID 402 (I): HA 4.128 4.128 3.940 0.188 RESID 402 (I): C 176.467 176.467 175.419 1.048 RESID 402 (I): CA 63.720 63.720 64.779 -1.059 RESID 402 (I): CB 40.491 40.491 39.225 1.266 RESID 402 (I): H 8.104 8.104 8.226 -0.122 RESID 403 (I): N 116.973 116.973 117.378 -0.405 RESID 403 (I): HA 5.014 5.014 5.195 -0.181 RESID 403 (I): C 174.039 174.039 174.083 -0.044 RESID 403 (I): CA 59.357 59.357 59.521 -0.164 RESID 403 (I): CB 43.362 43.362 41.306 2.056 RESID 403 (I): H 7.099 7.099 7.572 -0.473 RESID 404 (R): N 123.639 123.639 126.646 -3.007 RESID 404 (R): HA 4.771 4.771 4.918 -0.147 RESID 404 (R): C 174.917 174.917 174.476 0.441 RESID 404 (R): CA 54.261 54.261 53.861 0.400 RESID 404 (R): CB 34.689 34.689 33.963 0.726 RESID 404 (R): H 8.983 8.983 8.337 0.646 RESID 405 (K): N 125.665 125.665 121.358 4.307 RESID 405 (K): HA 4.071 4.071 4.734 -0.663 RESID 405 (K): C 176.525 176.525 176.259 0.266 RESID 405 (K): CA 56.470 56.470 55.530 0.940 RESID 405 (K): CB 32.649 32.649 33.357 -0.708 RESID 405 (K): H 8.263 8.263 8.376 -0.113 RESID 406 (E): N 128.072 128.072 124.392 3.680 RESID 406 (E): HA 4.432 4.432 4.383 0.049 RESID 406 (E): CA 53.747 53.747 54.073 -0.326 RESID 406 (E): CB 29.914 29.914 29.197 0.717 RESID 406 (E): H 8.024 8.024 8.345 -0.321 RESID 407 (P): HA 4.282 4.282 4.297 -0.015 RESID 407 (P): C 177.719 177.719 177.249 0.470 RESID 407 (P): CA 63.407 63.407 64.137 -0.730 RESID 407 (P): CB 32.184 32.184 31.478 0.706 RESID 408 (G): N 109.716 109.716 113.382 -3.666 RESID 408 (G): C 174.053 174.053 174.606 -0.553 RESID 408 (G): CA 45.519 45.519 45.202 0.317 RESID 408 (G): H 8.531 8.531 8.384 0.147 RESID 409 (Q): N 116.964 116.964 119.299 -2.335 RESID 409 (Q): HA 4.488 4.488 4.617 -0.129 RESID 409 (Q): C 175.390 175.390 176.036 -0.646 RESID 409 (Q): CA 54.359 54.359 54.674 -0.315 RESID 409 (Q): CB 31.202 31.202 30.521 0.681 RESID 409 (Q): H 7.559 7.559 7.787 -0.228 RESID 410 (R): N 120.457 120.457 121.195 -0.738 RESID 410 (R): HA 4.262 4.262 4.227 0.035 RESID 410 (R): C 176.270 176.270 177.319 -1.049 RESID 410 (R): CA 56.821 56.821 57.364 -0.543 RESID 410 (R): CB 31.502 31.502 29.514 1.988 RESID 410 (R): H 8.251 8.251 8.613 -0.362 RESID 411 (L): N 119.348 119.348 120.231 -0.883 RESID 411 (L): HA 4.023 4.023 4.400 -0.377 RESID 411 (L): C 173.279 173.279 175.283 -2.004 RESID 411 (L): CA 55.030 55.030 53.641 1.389 RESID 411 (L): CB 40.335 40.335 41.148 -0.813 RESID 411 (L): H 8.435 8.435 8.180 0.255 RESID 412 (L): N 119.070 119.070 121.741 -2.671 RESID 412 (L): HA 5.013 5.013 4.282 0.731 RESID 412 (L): C 175.361 175.361 175.673 -0.312 RESID 412 (L): CA 53.212 53.212 54.044 -0.832 RESID 412 (L): CB 45.471 45.471 41.222 4.249 RESID 412 (L): H 6.751 6.751 7.394 -0.643 RESID 413 (F): N 122.184 122.184 124.985 -2.801 RESID 413 (F): HA 4.865 4.865 5.458 -0.593 RESID 413 (F): C 172.849 172.849 174.755 -1.906 RESID 413 (F): CA 55.921 55.921 54.258 1.663 RESID 413 (F): CB 44.569 44.569 42.565 2.004 RESID 413 (F): H 8.661 8.661 8.898 -0.237 RESID 414 (R): N 119.461 119.461 119.849 -0.388 RESID 414 (R): HA 5.581 5.581 5.235 0.346 RESID 414 (R): C 177.641 177.641 174.910 2.731 RESID 414 (R): CA 54.239 54.239 55.520 -1.281 RESID 414 (R): CB 36.198 36.198 33.837 2.361 RESID 414 (R): H 9.098 9.098 8.866 0.232 RESID 415 (F): N 124.274 124.274 128.031 -3.757 RESID 415 (F): HA 5.027 5.027 5.151 -0.124 RESID 415 (F): C 176.117 176.117 176.087 0.030 RESID 415 (F): CA 59.657 59.657 59.025 0.632 RESID 415 (F): CB 40.819 40.819 38.284 2.535 RESID 415 (F): H 8.928 8.928 9.550 -0.622 RESID 416 (M): N 121.081 121.081 121.968 -0.887 RESID 416 (M): HA 4.656 4.656 4.306 0.350 RESID 416 (M): C 176.444 176.444 176.344 0.100 RESID 416 (M): CA 54.681 54.681 57.795 -3.114 RESID 416 (M): CB 31.698 31.698 32.888 -1.190 RESID 416 (M): H 8.676 8.676 8.493 0.183 RESID 417 (K): N 117.772 117.772 113.756 4.016 RESID 417 (K): HA 4.899 4.899 4.635 0.264 RESID 417 (K): C 175.621 175.621 174.976 0.645 RESID 417 (K): CA 54.522 54.522 54.692 -0.170 RESID 417 (K): CB 37.905 37.905 35.424 2.481 RESID 417 (K): H 7.624 7.624 7.385 0.239 RESID 418 (T): N 112.426 112.426 110.596 1.830 RESID 418 (T): HA 4.372 4.372 4.389 -0.017 RESID 418 (T): CA 59.786 59.786 58.491 1.295 RESID 418 (T): CB 68.040 68.040 68.810 -0.770 RESID 418 (T): H 8.787 8.787 9.018 -0.231 RESID 419 (P): HA 3.654 3.654 3.062 0.592 RESID 419 (P): C 177.412 177.412 178.538 -1.126 RESID 419 (P): CA 65.712 65.712 66.158 -0.446 RESID 419 (P): CB 31.762 31.762 31.644 0.118 RESID 420 (D): N 114.221 114.221 114.257 -0.036 RESID 420 (D): HA 4.224 4.224 4.317 -0.093 RESID 420 (D): C 178.341 178.341 177.234 1.107 RESID 420 (D): CA 56.657 56.657 56.533 0.124 RESID 420 (D): CB 40.642 40.642 40.594 0.048 RESID 420 (D): H 7.958 7.958 8.437 -0.479 RESID 421 (E): N 119.443 119.443 116.866 2.577 RESID 421 (E): HA 4.006 4.006 4.076 -0.070 RESID 421 (E): C 179.238 179.238 178.725 0.513 RESID 421 (E): CA 58.458 58.458 58.365 0.093 RESID 421 (E): CB 30.774 30.774 29.991 0.783 RESID 421 (E): H 7.628 7.628 7.543 0.085 RESID 422 (I): N 120.617 120.617 121.058 -0.441 RESID 422 (I): HA 3.589 3.589 3.533 0.056 RESID 422 (I): C 178.124 178.124 176.883 1.241 RESID 422 (I): CA 63.878 63.878 64.767 -0.889 RESID 422 (I): CB 38.142 38.142 37.600 0.542 RESID 422 (I): H 7.896 7.896 7.654 0.242 RESID 423 (M): N 117.857 117.857 115.435 2.422 RESID 423 (M): HA 4.365 4.365 4.333 0.032 RESID 423 (M): C 177.009 177.009 176.687 0.322 RESID 423 (M): CA 56.527 56.527 57.209 -0.682 RESID 423 (M): CB 32.617 32.617 32.295 0.322 RESID 423 (M): H 8.161 8.161 7.877 0.284 RESID 424 (S): N 114.591 114.591 113.457 1.134 RESID 424 (S): HA 4.406 4.406 4.394 0.012 RESID 424 (S): C 175.262 175.262 174.832 0.430 RESID 424 (S): CA 59.482 59.482 58.613 0.869 RESID 424 (S): CB 63.466 63.466 63.253 0.213 RESID 424 (S): H 7.744 7.744 7.487 0.257 RESID 425 (G): N 109.590 109.590 107.155 2.435 RESID 425 (G): C 174.197 174.197 174.775 -0.578 RESID 425 (G): CA 45.122 45.122 45.301 -0.179 RESID 425 (G): H 7.970 7.970 7.463 0.507 RESID 426 (R): N 119.792 119.792 118.353 1.439 RESID 426 (R): HA 4.567 4.567 4.808 -0.241 RESID 426 (R): C 177.866 177.866 177.183 0.683 RESID 426 (R): CA 55.757 55.757 54.993 0.764 RESID 426 (R): CB 30.059 30.059 31.060 -1.001 RESID 426 (R): H 8.144 8.144 7.995 0.149 RESID 427 (T): N 114.770 114.770 113.478 1.292 RESID 427 (T): HA 4.221 4.221 4.281 -0.060 RESID 427 (T): C 175.449 175.449 175.168 0.281 RESID 427 (T): CA 63.411 63.411 65.851 -2.440 RESID 427 (T): CB 69.080 69.080 68.356 0.724 RESID 427 (T): H 8.427 8.427 7.847 0.580 RESID 428 (D): N 122.017 122.017 121.661 0.356 RESID 428 (D): HA 4.404 4.404 4.409 -0.005 RESID 428 (D): C 178.042 178.042 177.987 0.055 RESID 428 (D): CA 56.438 56.438 56.775 -0.337 RESID 428 (D): CB 40.012 40.012 39.571 0.441 RESID 428 (D): H 8.659 8.659 8.731 -0.072 RESID 429 (R): N 120.083 120.083 119.899 0.184 RESID 429 (R): HA 4.190 4.190 4.193 -0.003 RESID 429 (R): C 178.236 178.236 178.174 0.062 RESID 429 (R): CA 58.307 58.307 58.699 -0.392 RESID 429 (R): CB 30.073 30.073 30.387 -0.313 RESID 429 (R): H 8.011 8.011 7.462 0.549 RESID 430 (L): N 119.784 119.784 120.550 -0.766 RESID 430 (L): HA 4.048 4.048 4.061 -0.013 RESID 430 (L): C 178.209 178.209 179.032 -0.823 RESID 430 (L): CA 57.535 57.535 57.910 -0.375 RESID 430 (L): CB 42.218 42.218 41.751 0.467 RESID 430 (L): H 7.667 7.667 7.531 0.136 RESID 431 (E): N 119.434 119.434 117.856 1.578 RESID 431 (E): HA 3.962 3.962 4.026 -0.064 RESID 431 (E): C 178.773 178.773 179.172 -0.399 RESID 431 (E): CA 59.470 59.470 59.491 -0.021 RESID 431 (E): CB 29.667 29.667 29.213 0.454 RESID 431 (E): H 8.339 8.339 8.761 -0.422 RESID 432 (H): N 118.026 118.026 118.401 -0.375 RESID 432 (H): HA 4.463 4.463 4.479 -0.016 RESID 432 (H): C 177.322 177.322 177.582 -0.260 RESID 432 (H): CA 58.432 58.432 58.523 -0.091 RESID 432 (H): CB 29.237 29.237 30.367 -1.130 RESID 432 (H): H 7.995 7.995 7.544 0.451 RESID 433 (L): N 120.785 120.785 120.940 -0.155 RESID 433 (L): HA 3.971 3.971 4.066 -0.095 RESID 433 (L): C 179.014 179.014 178.256 0.758 RESID 433 (L): CA 57.570 57.570 57.398 0.172 RESID 433 (L): CB 41.606 41.606 41.330 0.276 RESID 433 (L): H 8.077 8.077 8.043 0.034 RESID 434 (E): N 119.107 119.107 119.601 -0.494 RESID 434 (E): HA 4.025 4.025 3.927 0.098 RESID 434 (E): C 178.187 178.187 179.195 -1.008 RESID 434 (E): CA 60.221 60.221 60.218 0.004 RESID 434 (E): CB 30.104 30.104 29.161 0.943 RESID 434 (E): H 8.443 8.443 8.765 -0.322 RESID 435 (S): N 114.129 114.129 113.067 1.062 RESID 435 (S): HA 4.204 4.204 4.065 0.139 RESID 435 (S): C 175.924 175.924 175.661 0.263 RESID 435 (S): CA 61.303 61.303 60.939 0.364 RESID 435 (S): CB 63.070 63.070 63.037 0.033 RESID 435 (S): H 8.041 8.041 8.349 -0.308 RESID 436 (Q): N 120.201 120.201 118.915 1.286 RESID 436 (Q): HA 4.124 4.124 4.137 -0.013 RESID 436 (Q): C 178.242 178.242 178.234 0.008 RESID 436 (Q): CA 58.242 58.242 57.962 0.280 RESID 436 (Q): CB 29.001 29.001 29.372 -0.371 RESID 436 (Q): H 7.823 7.823 7.587 0.236 RESID 437 (V): N 117.503 117.503 120.807 -3.304 RESID 437 (V): HA 3.955 3.955 3.959 -0.004 RESID 437 (V): C 177.462 177.462 177.100 0.362 RESID 437 (V): CA 64.414 64.414 65.672 -1.258 RESID 437 (V): CB 32.192 32.192 31.971 0.222 RESID 437 (V): H 7.711 7.711 8.436 -0.725 RESID 438 (L): HA 4.072 4.072 4.219 -0.147 RESID 438 (L): C 177.614 177.614 177.442 0.172 RESID 438 (L): CA 56.521 56.521 56.135 0.387 RESID 438 (L): CB 42.149 42.149 41.387 0.762 RESID 439 (D): N 118.500 118.500 116.745 1.755 RESID 439 (D): HA 4.685 4.685 4.682 0.003 RESID 439 (D): C 176.372 176.372 176.974 -0.602 RESID 439 (D): CA 54.653 54.653 53.537 1.116 RESID 439 (D): CB 41.425 41.425 41.159 0.266 RESID 439 (D): H 7.872 7.872 7.346 0.526 RESID 440 (E): N 120.701 120.701 118.867 1.834 RESID 440 (E): HA 4.188 4.188 4.078 0.110 RESID 440 (E): C 176.739 176.739 177.517 -0.778 RESID 440 (E): CA 57.310 57.310 58.569 -1.259 RESID 440 (E): CB 30.091 30.091 29.847 0.244 RESID 440 (E): H 7.929 7.929 8.007 -0.078 RESID 441 (Q): N 120.829 120.829 117.490 3.339 RESID 441 (Q): HA 4.341 4.341 4.286 0.055 RESID 441 (Q): C 176.214 176.214 176.282 -0.068 RESID 441 (Q): CA 56.103 56.103 55.415 0.688 RESID 441 (Q): CB 29.607 29.607 28.984 0.623 RESID 441 (Q): H 8.434 8.434 8.208 0.226 RESID 442 (T): N 114.861 114.861 112.734 2.127 RESID 442 (T): HA 4.258 4.258 4.276 -0.018 RESID 442 (T): C 174.095 174.095 175.953 -1.858 RESID 442 (T): CA 62.140 62.140 61.544 0.597 RESID 442 (T): CB 69.870 69.870 69.323 0.547 RESID 442 (T): H 8.038 8.038 7.983 0.055 RESID 443 (Y): N 122.709 122.709 119.230 3.479 RESID 443 (Y): HA 4.552 4.552 4.377 0.175 RESID 443 (Y): C 175.303 175.303 174.933 0.370 RESID 443 (Y): CA 57.921 57.921 56.376 1.545 RESID 443 (Y): CB 38.982 38.982 36.180 2.802 RESID 443 (Y): H 8.171 8.171 8.703 -0.532 RESID 444 (Q): N 122.768 122.768 117.519 5.249 RESID 444 (Q): HA 4.284 4.284 3.766 0.518 RESID 444 (Q): C 175.372 175.372 175.318 0.054 RESID 444 (Q): CA 55.543 55.543 56.359 -0.816 RESID 444 (Q): CB 29.894 29.894 27.049 2.845 RESID 444 (Q): H 8.202 8.202 8.082 0.120 RESID 445 (E): N 122.370 122.370 119.918 2.452 RESID 445 (E): HA 4.225 4.225 2.992 1.233 RESID 445 (E): C 176.058 176.058 175.501 0.557 RESID 445 (E): CA 56.612 56.612 57.065 -0.453 RESID 445 (E): CB 30.517 30.517 29.003 1.514 RESID 445 (E): H 8.371 8.371 7.951 0.420 RESID 446 (D): N 121.090 121.090 124.053 -2.963 RESID 446 (D): HA 4.595 4.595 4.569 0.026 RESID 446 (D): C 175.872 175.872 176.159 -0.287 RESID 446 (D): CA 54.382 54.382 54.480 -0.098 RESID 446 (D): CB 41.402 41.402 40.901 0.501 RESID 446 (D): H 8.336 8.336 8.292 0.044 RESID 447 (E): N 121.977 121.977 120.891 1.086 RESID 447 (E): HA 4.575 4.575 4.666 -0.091 RESID 447 (E): CA 54.442 54.442 54.159 0.283 RESID 447 (E): CB 30.254 30.254 29.855 0.399 RESID 447 (E): H 8.194 8.194 8.174 0.020 RESID 448 (P): HA 4.461 4.461 4.411 0.050 RESID 448 (P): C 177.160 177.160 176.167 0.993 RESID 448 (P): CA 63.371 63.371 63.653 -0.282 RESID 448 (P): CB 32.302 32.302 32.203 0.099 RESID 449 (T): N 114.788 114.788 117.879 -3.091 RESID 449 (T): HA 4.292 4.292 4.787 -0.495 RESID 449 (T): C 174.664 174.664 175.994 -1.330 RESID 449 (T): CA 62.117 62.117 59.350 2.767 RESID 449 (T): CB 69.861 69.861 70.935 -1.074 RESID 449 (T): H 8.235 8.235 8.062 0.173 RESID 450 (I): N 123.074 123.074 122.189 0.885 RESID 450 (I): HA 4.169 4.169 3.788 0.381 RESID 450 (I): C 175.683 175.683 177.408 -1.725 RESID 450 (I): CA 60.987 60.987 63.295 -2.308 RESID 450 (I): CB 38.983 38.983 37.417 1.566 RESID 450 (I): H 8.043 8.043 9.249 -1.206 RESID 451 (A): N 128.011 128.011 121.606 6.405 RESID 451 (A): HA 4.332 4.332 3.969 0.363 RESID 451 (A): C 177.333 177.333 177.616 -0.283 RESID 451 (A): CA 52.364 52.364 54.144 -1.780 RESID 451 (A): CB 19.534 19.534 17.579 1.955 RESID 451 (A): H 8.277 8.277 8.288 -0.011 RESID 452 (S): N 116.575 116.575 118.774 -2.199 RESID 452 (S): HA 4.672 4.672 4.669 0.003 RESID 452 (S): CA 56.230 56.230 56.652 -0.422 RESID 452 (S): CB 63.460 63.460 63.544 -0.084 RESID 452 (S): H 8.161 8.161 7.983 0.178 RESID 453 (P): HA 4.395 4.395 4.184 0.211 RESID 453 (P): C 176.993 176.993 176.143 0.850 RESID 453 (P): CA 63.303 63.303 63.626 -0.322 RESID 453 (P): CB 32.149 32.149 31.857 0.292 RESID 454 (V): N 119.733 119.733 121.663 -1.930 RESID 454 (V): HA 4.010 4.010 4.086 -0.076 RESID 454 (V): CA 62.674 62.674 62.122 0.552 RESID 454 (V): CB 32.669 32.669 32.911 -0.242 RESID 454 (V): H 8.058 8.058 8.103 -0.045 RESID 455 (G): N 111.901 111.901 106.384 5.517 RESID 455 (G): CA 45.152 45.152 44.019 1.133 RESID 455 (G): H 8.255 8.255 7.086 1.169 RESID 456 (W): N 122.405 122.405 116.349 6.056 RESID 456 (W): HA 4.929 4.929 4.300 0.629 RESID 456 (W): CA 55.029 55.029 55.479 -0.450 RESID 456 (W): CB 29.383 29.383 27.811 1.572 RESID 456 (W): H 7.906 7.906 8.031 -0.125 RESID 457 (P): HA 4.429 4.429 4.361 0.068 RESID 457 (P): C 175.951 175.951 176.312 -0.361 RESID 457 (P): CA 63.558 63.558 62.630 0.928 RESID 457 (P): CB 31.932 31.932 32.504 -0.572 N HA C CA CB H RESID 336 (L): 1.673 ----- ----- ----- 0.264 1.324 RESID 337 (L): ----- -0.702 ----- 0.374 -1.574 ----- RESID 338 (W): -1.141 -0.860 ----- 1.088 -0.029 0.146 RESID 339 (D): ----- -1.037 -0.411 -1.079 0.736 ----- RESID 340 (Y): -0.815 -0.262 -0.666 0.618 0.448 0.305 RESID 341 (V): -4.317 -0.670 -0.362 1.218 -0.740 -0.198 RESID 342 (Y): -0.061 -0.304 1.894 2.072 -0.074 -0.122 RESID 343 (Q): 0.822 -0.148 1.267 0.587 -0.950 0.333 RESID 344 (L): 1.361 -0.098 0.702 1.034 -0.180 0.388 RESID 345 (L): 0.358 -0.475 0.447 0.082 0.332 0.062 RESID 346 (S): 0.566 0.022 -1.468 1.087 0.304 -0.126 RESID 347 (D): 0.987 0.032 -0.861 -0.167 -0.264 -0.173 RESID 348 (S): -0.675 0.099 0.154 0.899 -0.091 -0.173 RESID 349 (R): 0.707 0.200 0.519 0.103 0.245 0.840 RESID 350 (Y): -0.771 0.019 0.934 2.304 1.149 0.857 RESID 351 (E): 0.407 0.201 -0.619 0.371 0.891 -0.307 RESID 352 (N): -1.153 -0.122 -1.005 0.628 -2.155 0.316 RESID 353 (F): -1.404 0.160 1.363 ----- -0.303 0.644 RESID 354 (I): 2.695 0.016 6.244 -0.576 -1.308 -0.363 RESID 355 (R): -2.036 0.008 1.022 0.072 -0.296 -0.110 RESID 356 (W): -1.278 0.129 -0.046 0.097 0.991 0.364 RESID 357 (E): -0.124 0.289 0.395 -1.058 0.903 0.926 RESID 358 (D): -2.494 -0.123 0.752 0.202 0.051 -0.476 RESID 359 (K): 1.952 -0.115 0.987 1.663 0.664 0.623 RESID 360 (E): 2.086 -0.154 1.135 1.006 -0.636 0.401 RESID 361 (S): -0.705 0.023 -2.831 -0.237 -0.465 -0.779 RESID 362 (K): 0.151 -0.379 0.537 0.260 -0.481 0.039 RESID 363 (I): -2.455 0.352 1.299 0.806 2.911 -0.059 RESID 364 (F): 1.767 0.328 6.532 -0.100 1.368 0.664 RESID 365 (R): -2.219 0.920 2.034 0.004 2.498 0.295 RESID 366 (I): -2.233 0.212 -0.803 0.685 0.514 0.695 RESID 367 (V): 1.599 -0.149 0.129 -0.413 0.233 -0.587 RESID 368 (D): -3.729 0.156 ----- -0.334 0.263 -0.662 RESID 369 (P): ----- -0.545 -0.245 -0.018 -0.714 ----- RESID 370 (N): -1.372 0.016 0.758 0.334 0.166 -0.587 RESID 371 (G): 2.777 ----- -0.764 0.980 ----- 0.110 RESID 372 (L): -0.972 -0.271 -1.223 -0.031 0.817 0.155 RESID 373 (A): -1.591 0.346 -0.738 0.253 -0.207 -0.710 RESID 374 (R): -0.947 -0.133 -0.028 1.206 0.520 -0.414 RESID 375 (L): 1.463 -0.115 0.703 0.224 -0.116 -0.548 RESID 376 (W): 0.778 0.383 -0.664 -1.091 -0.436 0.418 RESID 377 (G): -0.673 ----- 0.486 0.849 ----- -0.260 RESID 378 (N): 0.295 -0.002 1.821 0.645 -0.385 0.155 RESID 379 (H): 3.925 -0.243 -0.388 1.439 -0.652 0.693 RESID 380 (K): -3.035 -0.178 0.471 -0.774 -0.066 -0.179 RESID 381 (N): 2.985 0.153 0.017 0.360 0.746 0.050 RESID 382 (R): -1.744 0.115 -1.090 -1.424 1.752 0.291 RESID 383 (T): -3.541 -0.057 -0.546 -1.637 0.236 -0.823 RESID 384 (N): -2.492 -0.205 0.901 0.928 0.360 0.415 RESID 385 (M): -2.345 -0.366 0.431 0.134 -3.799 0.773 RESID 386 (T): -4.235 0.251 0.974 -2.438 0.260 -0.960 RESID 387 (Y): -0.573 -0.014 0.319 -0.527 -1.460 0.673 RESID 388 (E): 3.472 -0.304 0.559 0.347 0.232 -0.172 RESID 389 (K): 2.283 -0.248 0.024 1.480 0.850 0.223 RESID 390 (M): 0.776 -0.192 0.664 1.604 0.730 0.205 RESID 391 (S): -0.576 -0.071 0.360 0.930 -0.701 0.285 RESID 392 (R): 0.852 -0.119 0.645 0.938 0.776 -0.119 RESID 393 (A): -0.042 -0.002 0.397 0.421 -0.129 0.144 RESID 394 (L): -1.253 0.808 -0.053 1.541 -0.026 0.878 RESID 395 (R): -2.426 -0.373 0.987 0.403 0.605 -0.460 RESID 396 (H): 1.463 -0.048 0.030 -0.506 0.005 -0.401 RESID 397 (Y): -3.086 -0.127 1.067 2.654 0.977 -0.085 RESID 398 (Y): 3.490 0.756 -5.760 -1.975 -0.500 0.582 RESID 399 (K): 3.469 -0.136 -0.066 2.086 0.004 0.067 RESID 400 (L): -1.428 -0.045 -0.519 -0.412 0.783 -0.629 RESID 401 (N): 0.508 -0.011 -1.862 0.390 0.076 0.473 RESID 402 (I): -4.497 0.188 1.048 -1.059 1.266 -0.122 RESID 403 (I): -0.405 -0.181 -0.044 -0.164 2.056 -0.473 RESID 404 (R): -3.007 -0.147 0.441 0.400 0.726 0.646 RESID 405 (K): 4.307 -0.663 0.266 0.940 -0.708 -0.113 RESID 406 (E): 3.680 0.049 ----- -0.326 0.717 -0.321 RESID 407 (P): ----- -0.015 0.470 -0.730 0.706 ----- RESID 408 (G): -3.666 ----- -0.553 0.317 ----- 0.147 RESID 409 (Q): -2.335 -0.129 -0.646 -0.315 0.681 -0.228 RESID 410 (R): -0.738 0.035 -1.049 -0.543 1.988 -0.362 RESID 411 (L): -0.883 -0.377 -2.004 1.389 -0.813 0.255 RESID 412 (L): -2.671 0.731 -0.312 -0.832 4.249 -0.643 RESID 413 (F): -2.801 -0.593 -1.906 1.663 2.004 -0.237 RESID 414 (R): -0.388 0.346 2.731 -1.281 2.361 0.232 RESID 415 (F): -3.757 -0.124 0.030 0.632 2.535 -0.622 RESID 416 (M): -0.887 0.350 0.100 -3.114 -1.190 0.183 RESID 417 (K): 4.016 0.264 0.645 -0.170 2.481 0.239 RESID 418 (T): 1.830 -0.017 ----- 1.295 -0.770 -0.231 RESID 419 (P): ----- 0.592 -1.126 -0.446 0.118 ----- RESID 420 (D): -0.036 -0.093 1.107 0.124 0.048 -0.479 RESID 421 (E): 2.577 -0.070 0.513 0.093 0.783 0.085 RESID 422 (I): -0.441 0.056 1.241 -0.889 0.542 0.242 RESID 423 (M): 2.422 0.032 0.322 -0.682 0.322 0.284 RESID 424 (S): 1.134 0.012 0.430 0.869 0.213 0.257 RESID 425 (G): 2.435 ----- -0.578 -0.179 ----- 0.507 RESID 426 (R): 1.439 -0.241 0.683 0.764 -1.001 0.149 RESID 427 (T): 1.292 -0.060 0.281 -2.440 0.724 0.580 RESID 428 (D): 0.356 -0.005 0.055 -0.337 0.441 -0.072 RESID 429 (R): 0.184 -0.003 0.062 -0.392 -0.313 0.549 RESID 430 (L): -0.766 -0.013 -0.823 -0.375 0.467 0.136 RESID 431 (E): 1.578 -0.064 -0.399 -0.021 0.454 -0.422 RESID 432 (H): -0.375 -0.016 -0.260 -0.091 -1.130 0.451 RESID 433 (L): -0.155 -0.095 0.758 0.172 0.276 0.034 RESID 434 (E): -0.494 0.098 -1.008 0.004 0.943 -0.322 RESID 435 (S): 1.062 0.139 0.263 0.364 0.033 -0.308 RESID 436 (Q): 1.286 -0.013 0.008 0.280 -0.371 0.236 RESID 437 (V): -3.304 -0.004 0.362 -1.258 0.222 -0.725 RESID 438 (L): ----- -0.147 0.172 0.387 0.762 ----- RESID 439 (D): 1.755 0.003 -0.602 1.116 0.266 0.526 RESID 440 (E): 1.834 0.110 -0.778 -1.259 0.244 -0.078 RESID 441 (Q): 3.339 0.055 -0.068 0.688 0.623 0.226 RESID 442 (T): 2.127 -0.018 -1.858 0.597 0.547 0.055 RESID 443 (Y): 3.479 0.175 0.370 1.545 2.802 -0.532 RESID 444 (Q): 5.249 0.518 0.054 -0.816 2.845 0.120 RESID 445 (E): 2.452 1.233 0.557 -0.453 1.514 0.420 RESID 446 (D): -2.963 0.026 -0.287 -0.098 0.501 0.044 RESID 447 (E): 1.086 -0.091 ----- 0.283 0.399 0.020 RESID 448 (P): ----- 0.050 0.993 -0.282 0.099 ----- RESID 449 (T): -3.091 -0.495 -1.330 2.767 -1.074 0.173 RESID 450 (I): 0.885 0.381 -1.725 -2.308 1.566 -1.206 RESID 451 (A): 6.405 0.363 -0.283 -1.780 1.955 -0.011 RESID 452 (S): -2.199 0.003 ----- -0.422 -0.084 0.178 RESID 453 (P): ----- 0.211 0.850 -0.322 0.292 ----- RESID 454 (V): -1.930 -0.076 ----- 0.552 -0.242 -0.045 RESID 455 (G): 5.517 ----- ----- 1.133 ----- 1.169 RESID 456 (W): 6.056 0.629 ----- -0.450 1.572 -0.125 RESID 457 (P): ----- 0.068 -0.361 0.928 -0.572 ----- DATA CS_STAT_INFO N RMS: 2.396 ppm Count: 114 Average Difference: -0.160 +/- 2.401 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 127 Average Difference: -0.006 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.360 ppm Count: 111 Average Difference: -0.124 +/- 1.361 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 121 Average Difference: -0.162 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 117 Average Difference: -0.350 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 114 Average Difference: -0.051 +/- 0.462 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 121.053 2.554 RESID 335 (R): HA 4.382 4.382 4.548 -0.166 RESID 335 (R): CA 56.926 56.926 56.303 0.623 RESID 335 (R): H 9.161 9.161 8.594 0.567 RESID 336 (L): N 122.412 122.412 119.429 2.983 RESID 336 (L): CB 42.172 42.172 42.459 -0.287 RESID 336 (L): H 8.775 8.775 7.510 1.265 RESID 337 (L): HA 3.669 3.669 4.380 -0.711 RESID 337 (L): CA 59.053 59.053 58.702 0.351 RESID 337 (L): CB 40.447 40.447 42.055 -1.608 RESID 338 (W): N 114.197 114.197 115.412 -1.215 RESID 338 (W): HA 3.747 3.747 4.603 -0.856 RESID 338 (W): CA 60.071 60.071 59.016 1.055 RESID 338 (W): CB 28.481 28.481 28.555 -0.074 RESID 338 (W): H 7.595 7.595 7.522 0.073 RESID 339 (D): HA 3.648 3.648 4.687 -1.039 RESID 339 (D): C 177.491 177.491 177.958 -0.467 RESID 339 (D): CA 56.197 56.197 56.959 -0.762 RESID 339 (D): CB 41.702 41.702 40.788 0.914 RESID 340 (Y): N 120.786 120.786 121.607 -0.821 RESID 340 (Y): HA 3.851 3.851 4.071 -0.220 RESID 340 (Y): C 177.016 177.016 177.445 -0.429 RESID 340 (Y): CA 61.921 61.921 60.890 1.031 RESID 340 (Y): CB 39.202 39.202 38.729 0.473 RESID 340 (Y): H 7.929 7.929 7.642 0.287 RESID 341 (V): N 114.828 114.828 119.252 -4.424 RESID 341 (V): HA 2.982 2.982 3.419 -0.437 RESID 341 (V): C 176.795 176.795 177.108 -0.313 RESID 341 (V): CA 66.855 66.855 66.087 0.768 RESID 341 (V): CB 31.152 31.152 31.919 -0.767 RESID 341 (V): H 8.291 8.291 8.465 -0.174 RESID 342 (Y): N 119.177 119.177 119.446 -0.269 RESID 342 (Y): HA 3.617 3.617 3.896 -0.279 RESID 342 (Y): C 178.765 178.765 176.672 2.093 RESID 342 (Y): CA 62.960 62.960 60.350 2.610 RESID 342 (Y): CB 38.232 38.232 38.138 0.094 RESID 342 (Y): H 7.712 7.712 7.798 -0.086 RESID 343 (Q): N 118.873 118.873 118.102 0.771 RESID 343 (Q): HA 3.833 3.833 3.849 -0.016 RESID 343 (Q): C 179.917 179.917 178.460 1.457 RESID 343 (Q): CA 58.821 58.821 58.128 0.693 RESID 343 (Q): CB 27.649 27.649 28.698 -1.049 RESID 343 (Q): H 8.076 8.076 7.532 0.544 RESID 344 (L): N 121.381 121.381 120.384 0.997 RESID 344 (L): HA 3.611 3.611 3.911 -0.300 RESID 344 (L): C 179.861 179.861 179.086 0.775 RESID 344 (L): CA 58.121 58.121 57.238 0.883 RESID 344 (L): CB 41.382 41.382 41.594 -0.212 RESID 344 (L): H 7.772 7.772 7.613 0.159 RESID 345 (L): N 116.801 116.801 116.280 0.521 RESID 345 (L): HA 3.513 3.513 4.012 -0.499 RESID 345 (L): C 178.221 178.221 177.729 0.492 RESID 345 (L): CA 56.568 56.568 56.448 0.120 RESID 345 (L): CB 41.431 41.431 41.191 0.239 RESID 345 (L): H 7.546 7.546 7.553 -0.007 RESID 346 (S): N 112.511 112.511 112.236 0.275 RESID 346 (S): HA 4.542 4.542 4.558 -0.016 RESID 346 (S): C 172.510 172.510 173.869 -1.359 RESID 346 (S): CA 58.891 58.891 57.914 0.976 RESID 346 (S): CB 63.993 63.993 63.605 0.388 RESID 346 (S): H 7.277 7.277 7.460 -0.183 RESID 347 (D): N 122.234 122.234 121.603 0.631 RESID 347 (D): HA 4.969 4.969 4.886 0.083 RESID 347 (D): C 175.703 175.703 176.470 -0.767 RESID 347 (D): CA 52.761 52.761 53.311 -0.550 RESID 347 (D): CB 43.427 43.427 43.657 -0.230 RESID 347 (D): H 7.353 7.353 7.594 -0.241 RESID 348 (S): N 120.139 120.139 120.151 -0.012 RESID 348 (S): HA 4.371 4.371 4.296 0.075 RESID 348 (S): C 176.259 176.259 176.329 -0.070 RESID 348 (S): CA 61.131 61.131 60.126 1.005 RESID 348 (S): CB 63.177 63.177 63.298 -0.121 RESID 348 (S): H 8.691 8.691 8.827 -0.136 RESID 349 (R): N 122.716 122.716 123.054 -0.338 RESID 349 (R): HA 4.114 4.114 3.869 0.245 RESID 349 (R): C 178.154 178.154 178.177 -0.023 RESID 349 (R): CA 58.531 58.531 58.818 -0.287 RESID 349 (R): CB 29.794 29.794 29.666 0.128 RESID 349 (R): H 8.586 8.586 8.359 0.227 RESID 350 (Y): N 116.201 116.201 116.494 -0.293 RESID 350 (Y): HA 4.883 4.883 4.785 0.098 RESID 350 (Y): C 177.029 177.029 176.108 0.921 RESID 350 (Y): CA 58.741 58.741 56.153 2.588 RESID 350 (Y): CB 37.642 37.642 36.333 1.309 RESID 350 (Y): H 8.291 8.291 7.341 0.950 RESID 351 (E): N 120.803 120.803 119.515 1.288 RESID 351 (E): HA 4.466 4.466 4.409 0.057 RESID 351 (E): C 176.324 176.324 177.225 -0.901 RESID 351 (E): CA 59.132 59.132 58.557 0.575 RESID 351 (E): CB 29.864 29.864 28.958 0.906 RESID 351 (E): H 7.513 7.513 7.673 -0.160 RESID 352 (N): N 114.531 114.531 115.470 -0.939 RESID 352 (N): HA 4.492 4.492 4.712 -0.220 RESID 352 (N): C 174.497 174.497 175.447 -0.950 RESID 352 (N): CA 54.122 54.122 53.885 0.237 RESID 352 (N): CB 36.935 36.935 38.972 -2.037 RESID 352 (N): H 8.649 8.649 8.057 0.592 RESID 353 (F): N 115.501 115.501 116.473 -0.972 RESID 353 (F): HA 4.751 4.751 4.587 0.164 RESID 353 (F): C 176.442 176.442 174.971 1.471 RESID 353 (F): CB 41.502 41.502 41.980 -0.478 RESID 353 (F): H 8.555 8.555 7.926 0.629 RESID 354 (I): N 120.734 120.734 118.320 2.414 RESID 354 (I): HA 5.059 5.059 5.035 0.024 RESID 354 (I): C 179.332 179.332 173.068 6.264 RESID 354 (I): CA 59.831 59.831 60.403 -0.572 RESID 354 (I): CB 40.623 40.623 41.972 -1.349 RESID 354 (I): H 8.428 8.428 8.816 -0.388 RESID 355 (R): N 121.187 121.187 123.066 -1.879 RESID 355 (R): HA 4.904 4.904 4.910 -0.006 RESID 355 (R): C 175.152 175.152 174.212 0.940 RESID 355 (R): CA 54.529 54.529 54.462 0.067 RESID 355 (R): CB 33.599 33.599 33.867 -0.268 RESID 355 (R): H 8.671 8.671 8.962 -0.291 RESID 356 (W): N 122.024 122.024 123.443 -1.419 RESID 356 (W): HA 4.884 4.884 4.726 0.158 RESID 356 (W): C 176.642 176.642 176.669 -0.027 RESID 356 (W): CA 57.960 57.960 58.065 -0.105 RESID 356 (W): CB 30.634 30.634 29.757 0.877 RESID 356 (W): H 9.159 9.159 8.820 0.339 RESID 357 (E): N 125.331 125.331 123.595 1.736 RESID 357 (E): HA 4.681 4.681 4.483 0.198 RESID 357 (E): C 176.775 176.775 176.725 0.050 RESID 357 (E): CA 56.990 56.990 57.647 -0.657 RESID 357 (E): CB 31.579 31.579 30.851 0.728 RESID 357 (E): H 9.504 9.504 8.743 0.761 RESID 358 (D): N 116.213 116.213 121.133 -4.920 RESID 358 (D): HA 4.771 4.771 5.025 -0.254 RESID 358 (D): C 176.167 176.167 175.425 0.742 RESID 358 (D): CA 53.541 53.541 53.992 -0.451 RESID 358 (D): CB 41.932 41.932 41.556 0.376 RESID 358 (D): H 7.846 7.846 8.697 -0.851 RESID 359 (K): N 127.762 127.762 124.391 3.371 RESID 359 (K): HA 3.157 3.157 3.211 -0.054 RESID 359 (K): C 178.776 178.776 177.785 0.991 RESID 359 (K): CA 60.229 60.229 59.541 0.688 RESID 359 (K): CB 32.734 32.734 32.153 0.581 RESID 359 (K): H 9.216 9.216 8.648 0.568 RESID 360 (E): N 119.601 119.601 117.740 1.861 RESID 360 (E): HA 3.925 3.925 4.034 -0.109 RESID 360 (E): C 178.684 178.684 177.023 1.661 RESID 360 (E): CA 59.570 59.570 58.782 0.788 RESID 360 (E): CB 29.177 29.177 29.323 -0.146 RESID 360 (E): H 8.340 8.340 8.379 -0.039 RESID 361 (S): N 113.301 113.301 112.972 0.329 RESID 361 (S): HA 4.494 4.494 4.438 0.057 RESID 361 (S): C 172.357 172.357 174.303 -1.946 RESID 361 (S): CA 58.807 58.807 59.197 -0.390 RESID 361 (S): CB 63.768 63.768 63.325 0.443 RESID 361 (S): H 7.463 7.463 8.198 -0.735 RESID 362 (K): N 115.170 115.170 114.114 1.056 RESID 362 (K): HA 3.910 3.910 4.266 -0.356 RESID 362 (K): C 175.500 175.500 175.106 0.394 RESID 362 (K): CA 57.630 57.630 56.882 0.748 RESID 362 (K): CB 29.801 29.801 29.896 -0.095 RESID 362 (K): H 7.752 7.752 7.727 0.025 RESID 363 (I): N 118.274 118.274 121.037 -2.763 RESID 363 (I): HA 5.375 5.375 4.964 0.411 RESID 363 (I): C 177.068 177.068 175.677 1.391 RESID 363 (I): CA 60.428 60.428 60.362 0.066 RESID 363 (I): CB 40.206 40.206 37.741 2.465 RESID 363 (I): H 8.262 8.262 8.224 0.038 RESID 364 (F): N 128.285 128.285 126.553 1.732 RESID 364 (F): HA 5.566 5.566 5.242 0.324 RESID 364 (F): C 179.560 179.560 172.992 6.568 RESID 364 (F): CA 55.080 55.080 55.097 -0.017 RESID 364 (F): CB 44.097 44.097 42.687 1.410 RESID 364 (F): H 9.936 9.936 9.269 0.667 RESID 365 (R): N 120.953 120.953 123.714 -2.761 RESID 365 (R): HA 5.484 5.484 4.563 0.921 RESID 365 (R): C 176.522 176.522 174.535 1.987 RESID 365 (R): CA 53.584 53.584 53.622 -0.038 RESID 365 (R): CB 36.439 36.439 33.618 2.821 RESID 365 (R): H 9.430 9.430 9.175 0.255 RESID 366 (I): N 125.455 125.455 127.895 -2.440 RESID 366 (I): HA 4.201 4.201 4.045 0.156 RESID 366 (I): C 173.923 173.923 175.589 -1.666 RESID 366 (I): CA 63.110 63.110 62.063 1.047 RESID 366 (I): CB 37.964 37.964 37.349 0.615 RESID 366 (I): H 8.639 8.639 8.061 0.578 RESID 367 (V): N 129.251 129.251 128.659 0.592 RESID 367 (V): HA 3.674 3.674 3.786 -0.112 RESID 367 (V): C 175.948 175.948 175.996 -0.048 RESID 367 (V): CA 64.171 64.171 65.359 -1.188 RESID 367 (V): CB 32.870 32.870 32.425 0.445 RESID 367 (V): H 7.839 7.839 8.601 -0.762 RESID 368 (D): N 114.991 114.991 119.158 -4.167 RESID 368 (D): HA 5.213 5.213 4.999 0.214 RESID 368 (D): CA 50.242 50.242 50.481 -0.239 RESID 368 (D): CB 42.169 42.169 41.982 0.187 RESID 368 (D): H 7.279 7.279 7.847 -0.568 RESID 369 (P): HA 3.794 3.794 4.384 -0.590 RESID 369 (P): C 178.037 178.037 178.287 -0.250 RESID 369 (P): CA 65.619 65.619 65.858 -0.239 RESID 369 (P): CB 31.057 31.057 31.812 -0.755 RESID 370 (N): N 115.439 115.439 116.966 -1.527 RESID 370 (N): HA 4.596 4.596 4.583 0.013 RESID 370 (N): C 178.570 178.570 177.743 0.827 RESID 370 (N): CA 56.501 56.501 55.966 0.535 RESID 370 (N): CB 38.012 38.012 37.966 0.046 RESID 370 (N): H 8.121 8.121 8.370 -0.249 RESID 371 (G): N 111.317 111.317 108.534 2.783 RESID 371 (G): C 176.090 176.090 176.650 -0.560 RESID 371 (G): CA 47.932 47.932 47.084 0.848 RESID 371 (G): H 8.622 8.622 9.127 -0.505 RESID 372 (L): N 122.892 122.892 123.703 -0.811 RESID 372 (L): HA 4.031 4.031 4.263 -0.232 RESID 372 (L): C 177.766 177.766 178.860 -1.094 RESID 372 (L): CA 57.830 57.830 57.794 0.036 RESID 372 (L): CB 42.132 42.132 41.303 0.829 RESID 372 (L): H 8.881 8.881 8.686 0.195 RESID 373 (A): N 120.112 120.112 121.965 -1.853 RESID 373 (A): HA 4.458 4.458 4.142 0.316 RESID 373 (A): C 179.093 179.093 179.971 -0.878 RESID 373 (A): CA 55.451 55.451 55.208 0.243 RESID 373 (A): CB 18.324 18.324 18.399 -0.075 RESID 373 (A): H 8.072 8.072 8.761 -0.689 RESID 374 (R): N 117.916 117.916 119.096 -1.180 RESID 374 (R): HA 4.093 4.093 4.078 0.015 RESID 374 (R): C 179.473 179.473 179.057 0.416 RESID 374 (R): CA 59.372 59.372 59.574 -0.202 RESID 374 (R): CB 30.114 30.114 29.961 0.153 RESID 374 (R): H 7.769 7.769 7.987 -0.218 RESID 375 (L): N 121.489 121.489 120.643 0.846 RESID 375 (L): HA 4.007 4.007 4.026 -0.019 RESID 375 (L): C 180.049 180.049 179.139 0.910 RESID 375 (L): CA 58.390 58.390 58.220 0.170 RESID 375 (L): CB 41.552 41.552 41.692 -0.140 RESID 375 (L): H 7.903 7.903 8.445 -0.542 RESID 376 (W): N 121.466 121.466 121.307 0.159 RESID 376 (W): HA 4.089 4.089 3.846 0.243 RESID 376 (W): C 177.939 177.939 178.498 -0.559 RESID 376 (W): CA 60.022 60.022 60.893 -0.871 RESID 376 (W): CB 28.817 28.817 29.041 -0.224 RESID 376 (W): H 8.633 8.633 8.830 -0.197 RESID 377 (G): N 105.142 105.142 106.538 -1.396 RESID 377 (G): C 176.128 176.128 175.592 0.536 RESID 377 (G): CA 48.035 48.035 47.069 0.966 RESID 377 (G): H 8.828 8.828 8.837 -0.009 RESID 378 (N): N 120.327 120.327 121.692 -1.365 RESID 378 (N): HA 4.402 4.402 4.444 -0.042 RESID 378 (N): C 178.625 178.625 177.948 0.677 RESID 378 (N): CA 56.231 56.231 55.801 0.430 RESID 378 (N): CB 38.132 38.132 38.350 -0.218 RESID 378 (N): H 8.212 8.212 8.381 -0.169 RESID 379 (H): N 121.871 121.871 120.036 1.835 RESID 379 (H): HA 4.205 4.205 4.141 0.064 RESID 379 (H): C 176.086 176.086 176.284 -0.198 RESID 379 (H): CA 59.390 59.390 59.002 0.388 RESID 379 (H): CB 29.564 29.564 29.411 0.153 RESID 379 (H): H 8.094 8.094 8.008 0.086 RESID 380 (K): N 115.181 115.181 115.277 -0.096 RESID 380 (K): HA 3.911 3.911 4.019 -0.108 RESID 380 (K): C 175.348 175.348 175.367 -0.019 RESID 380 (K): CA 53.632 53.632 54.562 -0.930 RESID 380 (K): CB 30.742 30.742 30.797 -0.055 RESID 380 (K): H 7.482 7.482 7.333 0.149 RESID 381 (N): N 116.362 116.362 113.788 2.574 RESID 381 (N): HA 4.259 4.259 4.150 0.109 RESID 381 (N): C 174.400 174.400 174.582 -0.182 RESID 381 (N): CA 54.312 54.312 54.590 -0.278 RESID 381 (N): CB 37.272 37.272 37.689 -0.417 RESID 381 (N): H 7.753 7.753 7.660 0.093 RESID 382 (R): N 117.723 117.723 118.380 -0.657 RESID 382 (R): HA 4.658 4.658 4.526 0.132 RESID 382 (R): C 176.209 176.209 175.155 1.054 RESID 382 (R): CA 53.668 53.668 54.136 -0.468 RESID 382 (R): CB 32.212 32.212 31.825 0.387 RESID 382 (R): H 8.476 8.476 8.269 0.207 RESID 383 (T): N 114.109 114.109 112.728 1.381 RESID 383 (T): HA 4.221 4.221 4.527 -0.306 RESID 383 (T): C 174.644 174.644 173.976 0.668 RESID 383 (T): CA 62.187 62.187 60.593 1.595 RESID 383 (T): CB 69.710 69.710 71.719 -2.009 RESID 383 (T): H 8.333 8.333 8.302 0.031 RESID 384 (N): N 118.768 118.768 116.476 2.292 RESID 384 (N): HA 4.609 4.609 4.361 0.248 RESID 384 (N): C 174.975 174.975 174.245 0.730 RESID 384 (N): CA 53.193 53.193 54.094 -0.901 RESID 384 (N): CB 37.632 37.632 37.696 -0.064 RESID 384 (N): H 8.521 8.521 8.731 -0.210 RESID 385 (M): N 119.621 119.621 119.085 0.536 RESID 385 (M): HA 4.566 4.566 4.533 0.033 RESID 385 (M): C 175.078 175.078 176.134 -1.056 RESID 385 (M): CA 55.298 55.298 55.695 -0.397 RESID 385 (M): CB 31.244 31.244 33.412 -2.168 RESID 385 (M): H 8.162 8.162 7.845 0.317 RESID 386 (T): N 113.114 113.114 123.856 -10.742 RESID 386 (T): HA 4.824 4.824 4.673 0.151 RESID 386 (T): C 175.549 175.549 175.137 0.412 RESID 386 (T): CA 59.060 59.060 61.548 -2.488 RESID 386 (T): CB 72.290 72.290 70.874 1.416 RESID 386 (T): H 7.031 7.031 8.498 -1.467 RESID 387 (Y): N 123.401 123.401 125.720 -2.319 RESID 387 (Y): HA 4.134 4.134 4.098 0.036 RESID 387 (Y): C 177.304 177.304 177.439 -0.135 RESID 387 (Y): CA 62.300 62.300 63.276 -0.976 RESID 387 (Y): CB 37.359 37.359 38.875 -1.516 RESID 387 (Y): H 9.691 9.691 9.152 0.539 RESID 388 (E): N 120.999 120.999 117.199 3.800 RESID 388 (E): HA 3.823 3.823 4.027 -0.204 RESID 388 (E): C 179.213 179.213 178.626 0.587 RESID 388 (E): CA 60.477 60.477 59.644 0.834 RESID 388 (E): CB 28.895 28.895 28.947 -0.052 RESID 388 (E): H 8.838 8.838 9.027 -0.189 RESID 389 (K): N 118.962 118.962 117.408 1.554 RESID 389 (K): HA 3.939 3.939 4.257 -0.318 RESID 389 (K): C 178.797 178.797 178.328 0.469 RESID 389 (K): CA 60.065 60.065 58.535 1.530 RESID 389 (K): CB 33.378 33.378 32.836 0.542 RESID 389 (K): H 7.506 7.506 7.929 -0.423 RESID 390 (M): N 120.087 120.087 119.250 0.837 RESID 390 (M): HA 3.869 3.869 4.466 -0.597 RESID 390 (M): C 178.146 178.146 177.489 0.657 RESID 390 (M): CA 59.776 59.776 57.995 1.780 RESID 390 (M): CB 33.462 33.462 33.690 -0.228 RESID 390 (M): H 8.051 8.051 7.864 0.187 RESID 391 (S): N 114.537 114.537 115.598 -1.061 RESID 391 (S): HA 3.786 3.786 3.843 -0.057 RESID 391 (S): C 176.380 176.380 176.055 0.325 RESID 391 (S): CA 61.600 61.600 60.987 0.613 RESID 391 (S): CB 62.251 62.251 62.765 -0.514 RESID 391 (S): H 8.853 8.853 8.656 0.197 RESID 392 (R): N 122.214 122.214 121.629 0.585 RESID 392 (R): HA 3.928 3.928 4.027 -0.099 RESID 392 (R): C 178.732 178.732 178.119 0.613 RESID 392 (R): CA 59.490 59.490 59.208 0.282 RESID 392 (R): CB 30.207 30.207 29.663 0.544 RESID 392 (R): H 7.471 7.471 7.905 -0.434 RESID 393 (A): N 121.091 121.091 121.279 -0.188 RESID 393 (A): HA 4.162 4.162 4.238 -0.076 RESID 393 (A): C 179.699 179.699 179.138 0.561 RESID 393 (A): CA 54.722 54.722 54.404 0.318 RESID 393 (A): CB 18.154 18.154 18.365 -0.211 RESID 393 (A): H 7.376 7.376 7.446 -0.070 RESID 394 (L): N 117.568 117.568 118.805 -1.237 RESID 394 (L): HA 3.777 3.777 3.049 0.728 RESID 394 (L): C 178.085 178.085 178.307 -0.222 RESID 394 (L): CA 58.075 58.075 56.505 1.569 RESID 394 (L): CB 41.052 41.052 41.154 -0.102 RESID 394 (L): H 7.853 7.853 7.006 0.847 RESID 395 (R): N 116.111 116.111 118.839 -2.728 RESID 395 (R): HA 3.529 3.529 4.039 -0.510 RESID 395 (R): C 179.519 179.519 178.486 1.033 RESID 395 (R): CA 59.133 59.133 58.946 0.187 RESID 395 (R): CB 30.004 30.004 29.415 0.589 RESID 395 (R): H 7.521 7.521 8.176 -0.655 RESID 396 (H): N 118.081 118.081 116.858 1.223 RESID 396 (H): HA 4.436 4.436 4.459 -0.023 RESID 396 (H): C 177.826 177.826 177.954 -0.128 RESID 396 (H): CA 59.063 59.063 59.938 -0.875 RESID 396 (H): CB 30.154 30.154 29.990 0.164 RESID 396 (H): H 7.241 7.241 7.717 -0.476 RESID 397 (Y): N 116.301 116.301 119.050 -2.749 RESID 397 (Y): HA 4.128 4.128 4.249 -0.121 RESID 397 (Y): C 179.075 179.075 178.041 1.034 RESID 397 (Y): CA 61.525 61.525 59.222 2.303 RESID 397 (Y): CB 37.522 37.522 36.490 1.032 RESID 397 (Y): H 7.532 7.532 7.675 -0.143 RESID 398 (Y): N 121.389 121.389 118.172 3.217 RESID 398 (Y): HA 5.474 5.474 4.726 0.748 RESID 398 (Y): C 172.285 172.285 178.186 -5.901 RESID 398 (Y): CA 57.651 57.651 60.154 -2.503 RESID 398 (Y): CB 37.055 37.055 37.671 -0.616 RESID 398 (Y): H 8.061 8.061 7.565 0.496 RESID 399 (K): N 121.098 121.098 118.419 2.679 RESID 399 (K): HA 4.125 4.125 4.207 -0.082 RESID 399 (K): C 178.122 178.122 178.058 0.064 RESID 399 (K): CA 58.801 58.801 57.748 1.053 RESID 399 (K): CB 32.242 32.242 32.191 0.051 RESID 399 (K): H 7.799 7.799 7.690 0.109 RESID 400 (L): N 116.117 116.117 117.025 -0.908 RESID 400 (L): HA 4.312 4.312 4.237 0.075 RESID 400 (L): C 175.903 175.903 175.712 0.191 RESID 400 (L): CA 54.642 54.642 54.969 -0.327 RESID 400 (L): CB 42.796 42.796 41.683 1.113 RESID 400 (L): H 7.257 7.257 7.954 -0.697 RESID 401 (N): N 115.181 115.181 111.726 3.455 RESID 401 (N): HA 4.368 4.368 4.348 0.020 RESID 401 (N): C 173.597 173.597 175.235 -1.638 RESID 401 (N): CA 54.622 54.622 54.060 0.562 RESID 401 (N): CB 37.252 37.252 36.048 1.204 RESID 401 (N): H 8.061 8.061 7.442 0.619 RESID 402 (I): N 114.031 114.031 116.188 -2.157 RESID 402 (I): HA 4.128 4.128 3.913 0.215 RESID 402 (I): C 176.467 176.467 175.650 0.817 RESID 402 (I): CA 63.720 63.720 63.809 -0.089 RESID 402 (I): CB 40.491 40.491 38.977 1.514 RESID 402 (I): H 8.104 8.104 8.044 0.060 RESID 403 (I): N 116.973 116.973 117.261 -0.288 RESID 403 (I): HA 5.014 5.014 5.240 -0.226 RESID 403 (I): C 174.039 174.039 173.910 0.129 RESID 403 (I): CA 59.357 59.357 59.512 -0.155 RESID 403 (I): CB 43.362 43.362 41.878 1.484 RESID 403 (I): H 7.099 7.099 7.495 -0.396 RESID 404 (R): N 123.639 123.639 126.332 -2.693 RESID 404 (R): HA 4.771 4.771 5.002 -0.231 RESID 404 (R): C 174.917 174.917 173.848 1.069 RESID 404 (R): CA 54.261 54.261 53.922 0.340 RESID 404 (R): CB 34.689 34.689 33.719 0.970 RESID 404 (R): H 8.983 8.983 8.698 0.285 RESID 405 (K): N 125.665 125.665 121.380 4.285 RESID 405 (K): HA 4.071 4.071 4.767 -0.696 RESID 405 (K): C 176.525 176.525 176.298 0.227 RESID 405 (K): CA 56.470 56.470 55.712 0.758 RESID 405 (K): CB 32.649 32.649 33.465 -0.816 RESID 405 (K): H 8.263 8.263 8.479 -0.216 RESID 406 (E): N 128.072 128.072 125.006 3.066 RESID 406 (E): HA 4.432 4.432 4.396 0.036 RESID 406 (E): CA 53.747 53.747 54.041 -0.294 RESID 406 (E): CB 29.914 29.914 29.474 0.439 RESID 406 (E): H 8.024 8.024 8.451 -0.427 RESID 407 (P): HA 4.282 4.282 4.272 0.010 RESID 407 (P): C 177.719 177.719 177.596 0.123 RESID 407 (P): CA 63.407 63.407 63.792 -0.385 RESID 407 (P): CB 32.184 32.184 31.394 0.790 RESID 408 (G): N 109.716 109.716 112.717 -3.001 RESID 408 (G): C 174.053 174.053 173.962 0.091 RESID 408 (G): CA 45.519 45.519 45.020 0.499 RESID 408 (G): H 8.531 8.531 8.615 -0.084 RESID 409 (Q): N 116.964 116.964 118.079 -1.115 RESID 409 (Q): HA 4.488 4.488 4.674 -0.186 RESID 409 (Q): C 175.390 175.390 175.218 0.172 RESID 409 (Q): CA 54.359 54.359 54.345 0.014 RESID 409 (Q): CB 31.202 31.202 31.711 -0.509 RESID 409 (Q): H 7.559 7.559 7.755 -0.196 RESID 410 (R): N 120.457 120.457 120.170 0.287 RESID 410 (R): HA 4.262 4.262 4.308 -0.046 RESID 410 (R): C 176.270 176.270 176.741 -0.471 RESID 410 (R): CA 56.821 56.821 56.402 0.419 RESID 410 (R): CB 31.502 31.502 29.941 1.561 RESID 410 (R): H 8.251 8.251 8.453 -0.202 RESID 411 (L): N 119.348 119.348 120.698 -1.350 RESID 411 (L): HA 4.023 4.023 4.579 -0.556 RESID 411 (L): C 173.279 173.279 175.677 -2.398 RESID 411 (L): CA 55.030 55.030 53.727 1.302 RESID 411 (L): CB 40.335 40.335 41.315 -0.980 RESID 411 (L): H 8.435 8.435 8.139 0.296 RESID 412 (L): N 119.070 119.070 121.689 -2.619 RESID 412 (L): HA 5.013 5.013 4.265 0.748 RESID 412 (L): C 175.361 175.361 175.778 -0.417 RESID 412 (L): CA 53.212 53.212 54.171 -0.959 RESID 412 (L): CB 45.471 45.471 41.300 4.171 RESID 412 (L): H 6.751 6.751 7.449 -0.698 RESID 413 (F): N 122.184 122.184 124.824 -2.640 RESID 413 (F): HA 4.865 4.865 5.452 -0.587 RESID 413 (F): C 172.849 172.849 174.653 -1.804 RESID 413 (F): CA 55.921 55.921 54.296 1.625 RESID 413 (F): CB 44.569 44.569 42.547 2.022 RESID 413 (F): H 8.661 8.661 8.878 -0.217 RESID 414 (R): N 119.461 119.461 119.835 -0.374 RESID 414 (R): HA 5.581 5.581 5.295 0.286 RESID 414 (R): C 177.641 177.641 174.894 2.747 RESID 414 (R): CA 54.239 54.239 55.102 -0.863 RESID 414 (R): CB 36.198 36.198 34.164 2.034 RESID 414 (R): H 9.098 9.098 9.133 -0.035 RESID 415 (F): N 124.274 124.274 128.051 -3.777 RESID 415 (F): HA 5.027 5.027 4.961 0.066 RESID 415 (F): C 176.117 176.117 176.252 -0.135 RESID 415 (F): CA 59.657 59.657 59.265 0.392 RESID 415 (F): CB 40.819 40.819 38.428 2.391 RESID 415 (F): H 8.928 8.928 9.520 -0.592 RESID 416 (M): N 121.081 121.081 122.883 -1.802 RESID 416 (M): HA 4.656 4.656 4.355 0.301 RESID 416 (M): C 176.444 176.444 176.450 -0.006 RESID 416 (M): CA 54.681 54.681 56.393 -1.712 RESID 416 (M): CB 31.698 31.698 32.333 -0.635 RESID 416 (M): H 8.676 8.676 8.705 -0.029 RESID 417 (K): N 117.772 117.772 114.731 3.041 RESID 417 (K): HA 4.899 4.899 4.790 0.109 RESID 417 (K): C 175.621 175.621 174.924 0.697 RESID 417 (K): CA 54.522 54.522 54.965 -0.443 RESID 417 (K): CB 37.905 37.905 35.367 2.538 RESID 417 (K): H 7.624 7.624 7.436 0.188 RESID 418 (T): N 112.426 112.426 111.367 1.059 RESID 418 (T): HA 4.372 4.372 4.491 -0.119 RESID 418 (T): CA 59.786 59.786 58.756 1.030 RESID 418 (T): CB 68.040 68.040 68.473 -0.433 RESID 418 (T): H 8.787 8.787 9.316 -0.529 RESID 419 (P): HA 3.654 3.654 3.286 0.368 RESID 419 (P): C 177.412 177.412 178.602 -1.190 RESID 419 (P): CA 65.712 65.712 66.236 -0.524 RESID 419 (P): CB 31.762 31.762 31.629 0.133 RESID 420 (D): N 114.221 114.221 114.220 0.001 RESID 420 (D): HA 4.224 4.224 4.284 -0.060 RESID 420 (D): C 178.341 178.341 176.915 1.426 RESID 420 (D): CA 56.657 56.657 56.660 -0.003 RESID 420 (D): CB 40.642 40.642 40.721 -0.079 RESID 420 (D): H 7.958 7.958 8.420 -0.462 RESID 421 (E): N 119.443 119.443 117.099 2.344 RESID 421 (E): HA 4.006 4.006 4.055 -0.049 RESID 421 (E): C 179.238 179.238 179.062 0.176 RESID 421 (E): CA 58.458 58.458 58.269 0.189 RESID 421 (E): CB 30.774 30.774 29.855 0.919 RESID 421 (E): H 7.628 7.628 7.593 0.035 RESID 422 (I): N 120.617 120.617 120.853 -0.236 RESID 422 (I): HA 3.589 3.589 3.581 0.008 RESID 422 (I): C 178.124 178.124 176.734 1.390 RESID 422 (I): CA 63.878 63.878 64.646 -0.768 RESID 422 (I): CB 38.142 38.142 37.779 0.363 RESID 422 (I): H 7.896 7.896 7.788 0.108 RESID 423 (M): N 117.857 117.857 115.836 2.021 RESID 423 (M): HA 4.365 4.365 4.338 0.027 RESID 423 (M): C 177.009 177.009 177.084 -0.075 RESID 423 (M): CA 56.527 56.527 56.632 -0.105 RESID 423 (M): CB 32.617 32.617 31.733 0.884 RESID 423 (M): H 8.161 8.161 8.170 -0.009 RESID 424 (S): N 114.591 114.591 115.860 -1.269 RESID 424 (S): HA 4.406 4.406 4.344 0.062 RESID 424 (S): C 175.262 175.262 175.301 -0.039 RESID 424 (S): CA 59.482 59.482 59.561 -0.079 RESID 424 (S): CB 63.466 63.466 63.743 -0.278 RESID 424 (S): H 7.744 7.744 7.526 0.218 RESID 425 (G): N 109.590 109.590 107.439 2.151 RESID 425 (G): C 174.197 174.197 174.568 -0.371 RESID 425 (G): CA 45.122 45.122 45.330 -0.208 RESID 425 (G): H 7.970 7.970 7.514 0.456 RESID 426 (R): N 119.792 119.792 118.484 1.308 RESID 426 (R): HA 4.567 4.567 4.777 -0.210 RESID 426 (R): C 177.866 177.866 176.801 1.065 RESID 426 (R): CA 55.757 55.757 54.873 0.884 RESID 426 (R): CB 30.059 30.059 31.032 -0.973 RESID 426 (R): H 8.144 8.144 7.825 0.319 RESID 427 (T): N 114.770 114.770 113.609 1.161 RESID 427 (T): HA 4.221 4.221 4.259 -0.038 RESID 427 (T): C 175.449 175.449 175.185 0.264 RESID 427 (T): CA 63.411 63.411 65.714 -2.303 RESID 427 (T): CB 69.080 69.080 68.462 0.618 RESID 427 (T): H 8.427 8.427 8.069 0.358 RESID 428 (D): N 122.017 122.017 122.194 -0.177 RESID 428 (D): HA 4.404 4.404 4.485 -0.081 RESID 428 (D): C 178.042 178.042 178.288 -0.246 RESID 428 (D): CA 56.438 56.438 57.324 -0.886 RESID 428 (D): CB 40.012 40.012 40.398 -0.386 RESID 428 (D): H 8.659 8.659 8.590 0.069 RESID 429 (R): N 120.083 120.083 118.418 1.665 RESID 429 (R): HA 4.190 4.190 4.168 0.022 RESID 429 (R): C 178.236 178.236 178.205 0.031 RESID 429 (R): CA 58.307 58.307 58.035 0.272 RESID 429 (R): CB 30.073 30.073 29.931 0.142 RESID 429 (R): H 8.011 8.011 8.009 0.002 RESID 430 (L): N 119.784 119.784 120.294 -0.510 RESID 430 (L): HA 4.048 4.048 4.046 0.002 RESID 430 (L): C 178.209 178.209 178.775 -0.566 RESID 430 (L): CA 57.535 57.535 57.845 -0.310 RESID 430 (L): CB 42.218 42.218 41.772 0.446 RESID 430 (L): H 7.667 7.667 7.542 0.125 RESID 431 (E): N 119.434 119.434 118.677 0.757 RESID 431 (E): HA 3.962 3.962 3.981 -0.019 RESID 431 (E): C 178.773 178.773 178.794 -0.021 RESID 431 (E): CA 59.470 59.470 59.537 -0.067 RESID 431 (E): CB 29.667 29.667 29.539 0.128 RESID 431 (E): H 8.339 8.339 8.696 -0.357 RESID 432 (H): N 118.026 118.026 117.804 0.222 RESID 432 (H): HA 4.463 4.463 4.441 0.022 RESID 432 (H): C 177.322 177.322 177.380 -0.058 RESID 432 (H): CA 58.432 58.432 58.754 -0.322 RESID 432 (H): CB 29.237 29.237 30.369 -1.131 RESID 432 (H): H 7.995 7.995 7.493 0.502 RESID 433 (L): N 120.785 120.785 121.906 -1.121 RESID 433 (L): HA 3.971 3.971 4.176 -0.205 RESID 433 (L): C 179.014 179.014 178.539 0.475 RESID 433 (L): CA 57.570 57.570 57.411 0.159 RESID 433 (L): CB 41.606 41.606 41.257 0.349 RESID 433 (L): H 8.077 8.077 8.203 -0.126 RESID 434 (E): N 119.107 119.107 119.001 0.106 RESID 434 (E): HA 4.025 4.025 4.051 -0.026 RESID 434 (E): C 178.187 178.187 179.303 -1.116 RESID 434 (E): CA 60.221 60.221 59.905 0.316 RESID 434 (E): CB 30.104 30.104 29.134 0.970 RESID 434 (E): H 8.443 8.443 8.646 -0.203 RESID 435 (S): N 114.129 114.129 113.326 0.803 RESID 435 (S): HA 4.204 4.204 4.157 0.047 RESID 435 (S): C 175.924 175.924 175.527 0.397 RESID 435 (S): CA 61.303 61.303 61.407 -0.104 RESID 435 (S): CB 63.070 63.070 63.116 -0.046 RESID 435 (S): H 8.041 8.041 7.727 0.314 RESID 436 (Q): N 120.201 120.201 119.525 0.676 RESID 436 (Q): HA 4.124 4.124 4.159 -0.035 RESID 436 (Q): C 178.242 178.242 178.057 0.185 RESID 436 (Q): CA 58.242 58.242 58.111 0.131 RESID 436 (Q): CB 29.001 29.001 29.337 -0.336 RESID 436 (Q): H 7.823 7.823 7.640 0.183 RESID 437 (V): N 117.503 117.503 119.880 -2.377 RESID 437 (V): HA 3.955 3.955 4.077 -0.122 RESID 437 (V): C 177.462 177.462 177.215 0.247 RESID 437 (V): CA 64.414 64.414 65.602 -1.188 RESID 437 (V): CB 32.192 32.192 31.988 0.204 RESID 437 (V): H 7.711 7.711 8.549 -0.838 RESID 438 (L): HA 4.072 4.072 4.218 -0.146 RESID 438 (L): C 177.614 177.614 176.847 0.767 RESID 438 (L): CA 56.521 56.521 55.666 0.855 RESID 438 (L): CB 42.149 42.149 41.464 0.685 RESID 439 (D): N 118.500 118.500 117.103 1.397 RESID 439 (D): HA 4.685 4.685 4.726 -0.041 RESID 439 (D): C 176.372 176.372 176.896 -0.524 RESID 439 (D): CA 54.653 54.653 54.068 0.585 RESID 439 (D): CB 41.425 41.425 42.149 -0.724 RESID 439 (D): H 7.872 7.872 7.841 0.031 RESID 440 (E): N 120.701 120.701 119.201 1.500 RESID 440 (E): HA 4.188 4.188 4.071 0.117 RESID 440 (E): C 176.739 176.739 177.354 -0.615 RESID 440 (E): CA 57.310 57.310 58.882 -1.572 RESID 440 (E): CB 30.091 30.091 30.005 0.086 RESID 440 (E): H 7.929 7.929 8.343 -0.414 RESID 441 (Q): N 120.829 120.829 118.042 2.787 RESID 441 (Q): HA 4.341 4.341 4.369 -0.028 RESID 441 (Q): C 176.214 176.214 175.907 0.307 RESID 441 (Q): CA 56.103 56.103 55.004 1.099 RESID 441 (Q): CB 29.607 29.607 29.405 0.202 RESID 441 (Q): H 8.434 8.434 8.183 0.251 RESID 442 (T): N 114.861 114.861 112.178 2.683 RESID 442 (T): HA 4.258 4.258 4.250 0.008 RESID 442 (T): C 174.095 174.095 176.081 -1.986 RESID 442 (T): CA 62.140 62.140 63.236 -1.097 RESID 442 (T): CB 69.870 69.870 69.072 0.798 RESID 442 (T): H 8.038 8.038 8.211 -0.173 RESID 443 (Y): N 122.709 122.709 119.412 3.297 RESID 443 (Y): HA 4.552 4.552 4.390 0.162 RESID 443 (Y): C 175.303 175.303 174.937 0.366 RESID 443 (Y): CA 57.921 57.921 56.898 1.023 RESID 443 (Y): CB 38.982 38.982 36.001 2.981 RESID 443 (Y): H 8.171 8.171 8.465 -0.294 RESID 444 (Q): N 122.768 122.768 116.655 6.113 RESID 444 (Q): HA 4.284 4.284 3.884 0.400 RESID 444 (Q): C 175.372 175.372 174.538 0.834 RESID 444 (Q): CA 55.543 55.543 56.474 -0.931 RESID 444 (Q): CB 29.894 29.894 27.332 2.562 RESID 444 (Q): H 8.202 8.202 8.343 -0.141 RESID 445 (E): N 122.370 122.370 118.348 4.022 RESID 445 (E): HA 4.225 4.225 4.299 -0.074 RESID 445 (E): C 176.058 176.058 176.022 0.036 RESID 445 (E): CA 56.612 56.612 55.715 0.897 RESID 445 (E): CB 30.517 30.517 29.831 0.686 RESID 445 (E): H 8.371 8.371 7.736 0.635 RESID 446 (D): N 121.090 121.090 124.147 -3.057 RESID 446 (D): HA 4.595 4.595 4.662 -0.067 RESID 446 (D): C 175.872 175.872 175.840 0.032 RESID 446 (D): CA 54.382 54.382 54.230 0.152 RESID 446 (D): CB 41.402 41.402 42.428 -1.026 RESID 446 (D): H 8.336 8.336 8.475 -0.139 RESID 447 (E): N 121.977 121.977 121.715 0.262 RESID 447 (E): HA 4.575 4.575 4.396 0.179 RESID 447 (E): CA 54.442 54.442 55.050 -0.607 RESID 447 (E): CB 30.254 30.254 29.161 1.093 RESID 447 (E): H 8.194 8.194 8.277 -0.083 RESID 448 (P): HA 4.461 4.461 4.339 0.122 RESID 448 (P): C 177.160 177.160 176.175 0.985 RESID 448 (P): CA 63.371 63.371 63.398 -0.027 RESID 448 (P): CB 32.302 32.302 30.315 1.987 RESID 449 (T): N 114.788 114.788 115.397 -0.609 RESID 449 (T): HA 4.292 4.292 4.339 -0.047 RESID 449 (T): C 174.664 174.664 172.729 1.935 RESID 449 (T): CA 62.117 62.117 61.183 0.934 RESID 449 (T): CB 69.861 69.861 69.641 0.220 RESID 449 (T): H 8.235 8.235 7.855 0.380 RESID 450 (I): N 123.074 123.074 120.418 2.656 RESID 450 (I): HA 4.169 4.169 4.584 -0.415 RESID 450 (I): C 175.683 175.683 176.646 -0.963 RESID 450 (I): CA 60.987 60.987 61.353 -0.366 RESID 450 (I): CB 38.983 38.983 38.518 0.465 RESID 450 (I): H 8.043 8.043 8.140 -0.097 RESID 451 (A): N 128.011 128.011 124.128 3.883 RESID 451 (A): HA 4.332 4.332 4.100 0.232 RESID 451 (A): C 177.333 177.333 176.450 0.883 RESID 451 (A): CA 52.364 52.364 54.026 -1.662 RESID 451 (A): CB 19.534 19.534 17.533 2.001 RESID 451 (A): H 8.277 8.277 8.499 -0.222 RESID 452 (S): N 116.575 116.575 109.154 7.421 RESID 452 (S): HA 4.672 4.672 4.598 0.074 RESID 452 (S): CA 56.230 56.230 56.898 -0.668 RESID 452 (S): CB 63.460 63.460 62.541 0.919 RESID 452 (S): H 8.161 8.161 7.826 0.335 RESID 453 (P): HA 4.395 4.395 4.728 -0.333 RESID 453 (P): C 176.993 176.993 175.798 1.195 RESID 453 (P): CA 63.303 63.303 63.656 -0.353 RESID 453 (P): CB 32.149 32.149 29.929 2.220 RESID 454 (V): N 119.733 119.733 121.869 -2.136 RESID 454 (V): HA 4.010 4.010 4.662 -0.652 RESID 454 (V): CA 62.674 62.674 61.237 1.437 RESID 454 (V): CB 32.669 32.669 32.454 0.215 RESID 454 (V): H 8.058 8.058 8.694 -0.636 RESID 455 (G): N 111.901 111.901 115.276 -3.375 RESID 455 (G): CA 45.152 45.152 44.810 0.342 RESID 455 (G): H 8.255 8.255 8.354 -0.099 RESID 456 (W): N 122.405 122.405 120.628 1.777 RESID 456 (W): HA 4.929 4.929 4.878 0.051 RESID 456 (W): CA 55.029 55.029 53.940 1.089 RESID 456 (W): CB 29.383 29.383 30.016 -0.633 RESID 456 (W): H 7.906 7.906 7.857 0.049 RESID 457 (P): HA 4.429 4.429 4.582 -0.153 RESID 457 (P): C 175.951 175.951 176.567 -0.616 RESID 457 (P): CA 63.558 63.558 62.838 0.720 RESID 457 (P): CB 31.932 31.932 32.444 -0.512 N HA C CA CB H RESID 336 (L): 2.983 ----- ----- ----- -0.287 1.265 RESID 337 (L): ----- -0.711 ----- 0.351 -1.608 ----- RESID 338 (W): -1.215 -0.856 ----- 1.055 -0.074 0.073 RESID 339 (D): ----- -1.039 -0.467 -0.762 0.914 ----- RESID 340 (Y): -0.821 -0.220 -0.429 1.031 0.473 0.287 RESID 341 (V): -4.424 -0.437 -0.313 0.768 -0.767 -0.174 RESID 342 (Y): -0.269 -0.279 2.093 2.610 0.094 -0.086 RESID 343 (Q): 0.771 -0.016 1.457 0.693 -1.049 0.544 RESID 344 (L): 0.997 -0.300 0.775 0.883 -0.212 0.159 RESID 345 (L): 0.521 -0.499 0.492 0.120 0.239 -0.007 RESID 346 (S): 0.275 -0.016 -1.359 0.976 0.388 -0.183 RESID 347 (D): 0.631 0.083 -0.767 -0.550 -0.230 -0.241 RESID 348 (S): -0.012 0.075 -0.070 1.005 -0.121 -0.136 RESID 349 (R): -0.338 0.245 -0.023 -0.287 0.128 0.227 RESID 350 (Y): -0.293 0.098 0.921 2.588 1.309 0.950 RESID 351 (E): 1.288 0.057 -0.901 0.575 0.906 -0.160 RESID 352 (N): -0.939 -0.220 -0.950 0.237 -2.037 0.592 RESID 353 (F): -0.972 0.164 1.471 ----- -0.478 0.629 RESID 354 (I): 2.414 0.024 6.264 -0.572 -1.349 -0.388 RESID 355 (R): -1.879 -0.006 0.940 0.067 -0.268 -0.291 RESID 356 (W): -1.419 0.158 -0.027 -0.105 0.877 0.339 RESID 357 (E): 1.736 0.198 0.050 -0.657 0.728 0.761 RESID 358 (D): -4.920 -0.254 0.742 -0.451 0.376 -0.851 RESID 359 (K): 3.371 -0.054 0.991 0.688 0.581 0.568 RESID 360 (E): 1.861 -0.109 1.661 0.788 -0.146 -0.039 RESID 361 (S): 0.329 0.057 -1.946 -0.390 0.443 -0.735 RESID 362 (K): 1.056 -0.356 0.394 0.748 -0.095 0.025 RESID 363 (I): -2.763 0.411 1.391 0.066 2.465 0.038 RESID 364 (F): 1.732 0.324 6.568 -0.017 1.410 0.667 RESID 365 (R): -2.761 0.921 1.987 -0.038 2.821 0.255 RESID 366 (I): -2.440 0.156 -1.666 1.047 0.615 0.578 RESID 367 (V): 0.592 -0.112 -0.048 -1.188 0.445 -0.762 RESID 368 (D): -4.167 0.214 ----- -0.239 0.187 -0.568 RESID 369 (P): ----- -0.590 -0.250 -0.239 -0.755 ----- RESID 370 (N): -1.527 0.013 0.827 0.535 0.046 -0.249 RESID 371 (G): 2.783 ----- -0.560 0.848 ----- -0.505 RESID 372 (L): -0.811 -0.232 -1.094 0.036 0.829 0.195 RESID 373 (A): -1.853 0.316 -0.878 0.243 -0.075 -0.689 RESID 374 (R): -1.180 0.015 0.416 -0.202 0.153 -0.218 RESID 375 (L): 0.846 -0.019 0.910 0.170 -0.140 -0.542 RESID 376 (W): 0.159 0.243 -0.559 -0.871 -0.224 -0.197 RESID 377 (G): -1.396 ----- 0.536 0.966 ----- -0.009 RESID 378 (N): -1.365 -0.042 0.677 0.430 -0.218 -0.169 RESID 379 (H): 1.835 0.064 -0.198 0.388 0.153 0.086 RESID 380 (K): -0.096 -0.108 -0.019 -0.930 -0.055 0.149 RESID 381 (N): 2.574 0.109 -0.182 -0.278 -0.417 0.093 RESID 382 (R): -0.657 0.132 1.054 -0.468 0.387 0.207 RESID 383 (T): 1.381 -0.306 0.668 1.595 -2.009 0.031 RESID 384 (N): 2.292 0.248 0.730 -0.901 -0.064 -0.210 RESID 385 (M): 0.536 0.033 -1.056 -0.397 -2.168 0.317 RESID 386 (T): -10.742 0.151 0.412 -2.488 1.416 -1.467 RESID 387 (Y): -2.319 0.036 -0.135 -0.976 -1.516 0.539 RESID 388 (E): 3.800 -0.204 0.587 0.834 -0.052 -0.189 RESID 389 (K): 1.554 -0.318 0.469 1.530 0.542 -0.423 RESID 390 (M): 0.837 -0.597 0.657 1.780 -0.228 0.187 RESID 391 (S): -1.061 -0.057 0.325 0.613 -0.514 0.197 RESID 392 (R): 0.585 -0.099 0.613 0.282 0.544 -0.434 RESID 393 (A): -0.188 -0.076 0.561 0.318 -0.211 -0.070 RESID 394 (L): -1.237 0.728 -0.222 1.569 -0.102 0.847 RESID 395 (R): -2.728 -0.510 1.033 0.187 0.589 -0.655 RESID 396 (H): 1.223 -0.023 -0.128 -0.875 0.164 -0.476 RESID 397 (Y): -2.749 -0.121 1.034 2.303 1.032 -0.143 RESID 398 (Y): 3.217 0.748 -5.901 -2.503 -0.616 0.496 RESID 399 (K): 2.679 -0.082 0.064 1.053 0.051 0.109 RESID 400 (L): -0.908 0.075 0.191 -0.327 1.113 -0.697 RESID 401 (N): 3.455 0.020 -1.638 0.562 1.204 0.619 RESID 402 (I): -2.157 0.215 0.817 -0.089 1.514 0.060 RESID 403 (I): -0.288 -0.226 0.129 -0.155 1.484 -0.396 RESID 404 (R): -2.693 -0.231 1.069 0.340 0.970 0.285 RESID 405 (K): 4.285 -0.696 0.227 0.758 -0.816 -0.216 RESID 406 (E): 3.066 0.036 ----- -0.294 0.439 -0.427 RESID 407 (P): ----- 0.010 0.123 -0.385 0.790 ----- RESID 408 (G): -3.001 ----- 0.091 0.499 ----- -0.084 RESID 409 (Q): -1.115 -0.186 0.172 0.014 -0.509 -0.196 RESID 410 (R): 0.287 -0.046 -0.471 0.419 1.561 -0.202 RESID 411 (L): -1.350 -0.556 -2.398 1.302 -0.980 0.296 RESID 412 (L): -2.619 0.748 -0.417 -0.959 4.171 -0.698 RESID 413 (F): -2.640 -0.587 -1.804 1.625 2.022 -0.217 RESID 414 (R): -0.374 0.286 2.747 -0.863 2.034 -0.035 RESID 415 (F): -3.777 0.066 -0.135 0.392 2.391 -0.592 RESID 416 (M): -1.802 0.301 -0.006 -1.712 -0.635 -0.029 RESID 417 (K): 3.041 0.109 0.697 -0.443 2.538 0.188 RESID 418 (T): 1.059 -0.119 ----- 1.030 -0.433 -0.529 RESID 419 (P): ----- 0.368 -1.190 -0.524 0.133 ----- RESID 420 (D): 0.001 -0.060 1.426 -0.003 -0.079 -0.462 RESID 421 (E): 2.344 -0.049 0.176 0.189 0.919 0.035 RESID 422 (I): -0.236 0.008 1.390 -0.768 0.363 0.108 RESID 423 (M): 2.021 0.027 -0.075 -0.105 0.884 -0.009 RESID 424 (S): -1.269 0.062 -0.039 -0.079 -0.278 0.218 RESID 425 (G): 2.151 ----- -0.371 -0.208 ----- 0.456 RESID 426 (R): 1.308 -0.210 1.065 0.884 -0.973 0.319 RESID 427 (T): 1.161 -0.038 0.264 -2.303 0.618 0.358 RESID 428 (D): -0.177 -0.081 -0.246 -0.886 -0.386 0.069 RESID 429 (R): 1.665 0.022 0.031 0.272 0.142 0.002 RESID 430 (L): -0.510 0.002 -0.566 -0.310 0.446 0.125 RESID 431 (E): 0.757 -0.019 -0.021 -0.067 0.128 -0.357 RESID 432 (H): 0.222 0.022 -0.058 -0.322 -1.131 0.502 RESID 433 (L): -1.121 -0.205 0.475 0.159 0.349 -0.126 RESID 434 (E): 0.106 -0.026 -1.116 0.316 0.970 -0.203 RESID 435 (S): 0.803 0.047 0.397 -0.104 -0.046 0.314 RESID 436 (Q): 0.676 -0.035 0.185 0.131 -0.336 0.183 RESID 437 (V): -2.377 -0.122 0.247 -1.188 0.204 -0.838 RESID 438 (L): ----- -0.146 0.767 0.855 0.685 ----- RESID 439 (D): 1.397 -0.041 -0.524 0.585 -0.724 0.031 RESID 440 (E): 1.500 0.117 -0.615 -1.572 0.086 -0.414 RESID 441 (Q): 2.787 -0.028 0.307 1.099 0.202 0.251 RESID 442 (T): 2.683 0.008 -1.986 -1.097 0.798 -0.173 RESID 443 (Y): 3.297 0.162 0.366 1.023 2.981 -0.294 RESID 444 (Q): 6.113 0.400 0.834 -0.931 2.562 -0.141 RESID 445 (E): 4.022 -0.074 0.036 0.897 0.686 0.635 RESID 446 (D): -3.057 -0.067 0.032 0.152 -1.026 -0.139 RESID 447 (E): 0.262 0.179 ----- -0.607 1.093 -0.083 RESID 448 (P): ----- 0.122 0.985 -0.027 1.987 ----- RESID 449 (T): -0.609 -0.047 1.935 0.934 0.220 0.380 RESID 450 (I): 2.656 -0.415 -0.963 -0.366 0.465 -0.097 RESID 451 (A): 3.883 0.232 0.883 -1.662 2.001 -0.222 RESID 452 (S): 7.421 0.074 ----- -0.668 0.919 0.335 RESID 453 (P): ----- -0.333 1.195 -0.353 2.220 ----- RESID 454 (V): -2.136 -0.652 ----- 1.437 0.215 -0.636 RESID 455 (G): -3.375 ----- ----- 0.342 ----- -0.099 RESID 456 (W): 1.777 0.051 ----- 1.089 -0.633 0.049 RESID 457 (P): ----- -0.153 -0.616 0.720 -0.512 ----- DATA CS_STAT_INFO N RMS: 2.442 ppm Count: 114 Average Difference: -0.162 +/- 2.448 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 127 Average Difference: 0.021 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.368 ppm Count: 111 Average Difference: -0.213 +/- 1.358 ppm DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 121 Average Difference: -0.123 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 117 Average Difference: -0.327 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 114 Average Difference: 0.018 +/- 0.428 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 125.215 -1.608 RESID 335 (R): HA 4.382 4.382 4.778 -0.396 RESID 335 (R): CA 56.926 56.926 55.353 1.573 RESID 335 (R): H 9.161 9.161 8.393 0.768 RESID 336 (L): N 122.412 122.412 118.677 3.735 RESID 336 (L): CB 42.172 42.172 43.642 -1.470 RESID 336 (L): H 8.775 8.775 9.036 -0.261 RESID 337 (L): HA 3.669 3.669 4.335 -0.666 RESID 337 (L): CA 59.053 59.053 57.970 1.083 RESID 337 (L): CB 40.447 40.447 42.396 -1.949 RESID 338 (W): N 114.197 114.197 118.465 -4.268 RESID 338 (W): HA 3.747 3.747 4.551 -0.804 RESID 338 (W): CA 60.071 60.071 59.853 0.218 RESID 338 (W): CB 28.481 28.481 28.247 0.234 RESID 338 (W): H 7.595 7.595 7.995 -0.400 RESID 339 (D): HA 3.648 3.648 4.611 -0.963 RESID 339 (D): C 177.491 177.491 177.612 -0.121 RESID 339 (D): CA 56.197 56.197 56.422 -0.226 RESID 339 (D): CB 41.702 41.702 40.041 1.661 RESID 340 (Y): N 120.786 120.786 121.361 -0.575 RESID 340 (Y): HA 3.851 3.851 4.071 -0.220 RESID 340 (Y): C 177.016 177.016 177.308 -0.292 RESID 340 (Y): CA 61.921 61.921 61.111 0.811 RESID 340 (Y): CB 39.202 39.202 38.730 0.472 RESID 340 (Y): H 7.929 7.929 7.526 0.403 RESID 341 (V): N 114.828 114.828 119.305 -4.477 RESID 341 (V): HA 2.982 2.982 3.521 -0.539 RESID 341 (V): C 176.795 176.795 177.289 -0.494 RESID 341 (V): CA 66.855 66.855 65.926 0.929 RESID 341 (V): CB 31.152 31.152 31.442 -0.290 RESID 341 (V): H 8.291 8.291 8.400 -0.109 RESID 342 (Y): N 119.177 119.177 120.565 -1.388 RESID 342 (Y): HA 3.617 3.617 3.884 -0.267 RESID 342 (Y): C 178.765 178.765 177.583 1.182 RESID 342 (Y): CA 62.960 62.960 61.404 1.556 RESID 342 (Y): CB 38.232 38.232 38.094 0.138 RESID 342 (Y): H 7.712 7.712 7.907 -0.195 RESID 343 (Q): N 118.873 118.873 118.887 -0.014 RESID 343 (Q): HA 3.833 3.833 3.890 -0.057 RESID 343 (Q): C 179.917 179.917 177.991 1.926 RESID 343 (Q): CA 58.821 58.821 57.737 1.084 RESID 343 (Q): CB 27.649 27.649 27.920 -0.271 RESID 343 (Q): H 8.076 8.076 7.674 0.402 RESID 344 (L): N 121.381 121.381 118.523 2.858 RESID 344 (L): HA 3.611 3.611 3.661 -0.050 RESID 344 (L): C 179.861 179.861 178.416 1.445 RESID 344 (L): CA 58.121 58.121 56.885 1.236 RESID 344 (L): CB 41.382 41.382 41.419 -0.036 RESID 344 (L): H 7.772 7.772 7.366 0.406 RESID 345 (L): N 116.801 116.801 116.043 0.758 RESID 345 (L): HA 3.513 3.513 3.986 -0.473 RESID 345 (L): C 178.221 178.221 178.404 -0.183 RESID 345 (L): CA 56.568 56.568 56.569 -0.001 RESID 345 (L): CB 41.431 41.431 41.653 -0.222 RESID 345 (L): H 7.546 7.546 7.284 0.262 RESID 346 (S): N 112.511 112.511 112.341 0.170 RESID 346 (S): HA 4.542 4.542 4.422 0.120 RESID 346 (S): C 172.510 172.510 174.549 -2.039 RESID 346 (S): CA 58.891 58.891 59.908 -1.017 RESID 346 (S): CB 63.993 63.993 63.676 0.317 RESID 346 (S): H 7.277 7.277 7.165 0.112 RESID 347 (D): N 122.234 122.234 122.615 -0.381 RESID 347 (D): HA 4.969 4.969 4.959 0.010 RESID 347 (D): C 175.703 175.703 176.138 -0.435 RESID 347 (D): CA 52.761 52.761 53.617 -0.856 RESID 347 (D): CB 43.427 43.427 42.772 0.655 RESID 347 (D): H 7.353 7.353 7.434 -0.081 RESID 348 (S): N 120.139 120.139 118.149 1.990 RESID 348 (S): HA 4.371 4.371 4.246 0.125 RESID 348 (S): C 176.259 176.259 175.931 0.328 RESID 348 (S): CA 61.131 61.131 60.533 0.598 RESID 348 (S): CB 63.177 63.177 63.468 -0.291 RESID 348 (S): H 8.691 8.691 8.892 -0.201 RESID 349 (R): N 122.716 122.716 121.695 1.021 RESID 349 (R): HA 4.114 4.114 3.930 0.184 RESID 349 (R): C 178.154 178.154 177.216 0.938 RESID 349 (R): CA 58.531 58.531 58.628 -0.097 RESID 349 (R): CB 29.794 29.794 29.227 0.567 RESID 349 (R): H 8.586 8.586 8.117 0.469 RESID 350 (Y): N 116.201 116.201 116.992 -0.791 RESID 350 (Y): HA 4.883 4.883 4.893 -0.010 RESID 350 (Y): C 177.029 177.029 176.271 0.758 RESID 350 (Y): CA 58.741 58.741 56.882 1.859 RESID 350 (Y): CB 37.642 37.642 36.503 1.139 RESID 350 (Y): H 8.291 8.291 7.670 0.621 RESID 351 (E): N 120.803 120.803 121.141 -0.338 RESID 351 (E): HA 4.466 4.466 4.218 0.248 RESID 351 (E): C 176.324 176.324 176.647 -0.323 RESID 351 (E): CA 59.132 59.132 59.037 0.095 RESID 351 (E): CB 29.864 29.864 28.598 1.266 RESID 351 (E): H 7.513 7.513 7.947 -0.434 RESID 352 (N): N 114.531 114.531 115.481 -0.950 RESID 352 (N): HA 4.492 4.492 4.565 -0.073 RESID 352 (N): C 174.497 174.497 175.501 -1.004 RESID 352 (N): CA 54.122 54.122 53.664 0.458 RESID 352 (N): CB 36.935 36.935 38.869 -1.934 RESID 352 (N): H 8.649 8.649 8.297 0.352 RESID 353 (F): N 115.501 115.501 116.533 -1.032 RESID 353 (F): HA 4.751 4.751 4.556 0.195 RESID 353 (F): C 176.442 176.442 175.138 1.304 RESID 353 (F): CB 41.502 41.502 41.815 -0.313 RESID 353 (F): H 8.555 8.555 7.957 0.598 RESID 354 (I): N 120.734 120.734 117.573 3.161 RESID 354 (I): HA 5.059 5.059 4.937 0.122 RESID 354 (I): C 179.332 179.332 173.124 6.208 RESID 354 (I): CA 59.831 59.831 60.330 -0.499 RESID 354 (I): CB 40.623 40.623 41.960 -1.337 RESID 354 (I): H 8.428 8.428 8.709 -0.281 RESID 355 (R): N 121.187 121.187 122.859 -1.672 RESID 355 (R): HA 4.904 4.904 4.854 0.050 RESID 355 (R): C 175.152 175.152 174.084 1.068 RESID 355 (R): CA 54.529 54.529 54.360 0.169 RESID 355 (R): CB 33.599 33.599 33.434 0.165 RESID 355 (R): H 8.671 8.671 8.652 0.019 RESID 356 (W): N 122.024 122.024 122.714 -0.690 RESID 356 (W): HA 4.884 4.884 4.732 0.152 RESID 356 (W): C 176.642 176.642 177.167 -0.525 RESID 356 (W): CA 57.960 57.960 57.835 0.125 RESID 356 (W): CB 30.634 30.634 29.454 1.180 RESID 356 (W): H 9.159 9.159 8.861 0.298 RESID 357 (E): N 125.331 125.331 124.086 1.245 RESID 357 (E): HA 4.681 4.681 4.480 0.201 RESID 357 (E): C 176.775 176.775 177.031 -0.256 RESID 357 (E): CA 56.990 56.990 57.742 -0.752 RESID 357 (E): CB 31.579 31.579 30.865 0.714 RESID 357 (E): H 9.504 9.504 8.593 0.911 RESID 358 (D): N 116.213 116.213 120.950 -4.737 RESID 358 (D): HA 4.771 4.771 4.972 -0.201 RESID 358 (D): C 176.167 176.167 175.517 0.650 RESID 358 (D): CA 53.541 53.541 53.960 -0.419 RESID 358 (D): CB 41.932 41.932 41.315 0.617 RESID 358 (D): H 7.846 7.846 8.674 -0.828 RESID 359 (K): N 127.762 127.762 123.303 4.459 RESID 359 (K): HA 3.157 3.157 2.980 0.177 RESID 359 (K): C 178.776 178.776 177.930 0.846 RESID 359 (K): CA 60.229 60.229 58.680 1.549 RESID 359 (K): CB 32.734 32.734 31.964 0.770 RESID 359 (K): H 9.216 9.216 8.651 0.565 RESID 360 (E): N 119.601 119.601 116.743 2.858 RESID 360 (E): HA 3.925 3.925 4.072 -0.147 RESID 360 (E): C 178.684 178.684 176.888 1.796 RESID 360 (E): CA 59.570 59.570 58.853 0.717 RESID 360 (E): CB 29.177 29.177 29.271 -0.094 RESID 360 (E): H 8.340 8.340 8.311 0.029 RESID 361 (S): N 113.301 113.301 113.225 0.076 RESID 361 (S): HA 4.494 4.494 4.452 0.042 RESID 361 (S): C 172.357 172.357 174.573 -2.216 RESID 361 (S): CA 58.807 58.807 58.874 -0.067 RESID 361 (S): CB 63.768 63.768 63.184 0.584 RESID 361 (S): H 7.463 7.463 8.189 -0.726 RESID 362 (K): N 115.170 115.170 114.007 1.163 RESID 362 (K): HA 3.910 3.910 4.147 -0.237 RESID 362 (K): C 175.500 175.500 175.073 0.427 RESID 362 (K): CA 57.630 57.630 56.769 0.861 RESID 362 (K): CB 29.801 29.801 29.879 -0.078 RESID 362 (K): H 7.752 7.752 7.921 -0.169 RESID 363 (I): N 118.274 118.274 120.864 -2.590 RESID 363 (I): HA 5.375 5.375 4.910 0.465 RESID 363 (I): C 177.068 177.068 175.686 1.382 RESID 363 (I): CA 60.428 60.428 60.417 0.011 RESID 363 (I): CB 40.206 40.206 38.008 2.198 RESID 363 (I): H 8.262 8.262 8.118 0.144 RESID 364 (F): N 128.285 128.285 126.393 1.892 RESID 364 (F): HA 5.566 5.566 5.208 0.358 RESID 364 (F): C 179.560 179.560 172.903 6.657 RESID 364 (F): CA 55.080 55.080 55.227 -0.147 RESID 364 (F): CB 44.097 44.097 42.602 1.495 RESID 364 (F): H 9.936 9.936 9.077 0.859 RESID 365 (R): N 120.953 120.953 123.292 -2.339 RESID 365 (R): HA 5.484 5.484 4.570 0.914 RESID 365 (R): C 176.522 176.522 174.447 2.075 RESID 365 (R): CA 53.584 53.584 53.639 -0.055 RESID 365 (R): CB 36.439 36.439 33.706 2.733 RESID 365 (R): H 9.430 9.430 8.840 0.590 RESID 366 (I): N 125.455 125.455 127.363 -1.908 RESID 366 (I): HA 4.201 4.201 4.080 0.121 RESID 366 (I): C 173.923 173.923 175.523 -1.600 RESID 366 (I): CA 63.110 63.110 61.919 1.190 RESID 366 (I): CB 37.964 37.964 37.598 0.366 RESID 366 (I): H 8.639 8.639 8.040 0.599 RESID 367 (V): N 129.251 129.251 129.088 0.163 RESID 367 (V): HA 3.674 3.674 3.795 -0.121 RESID 367 (V): C 175.948 175.948 175.964 -0.016 RESID 367 (V): CA 64.171 64.171 65.387 -1.216 RESID 367 (V): CB 32.870 32.870 32.468 0.402 RESID 367 (V): H 7.839 7.839 8.603 -0.764 RESID 368 (D): N 114.991 114.991 118.923 -3.932 RESID 368 (D): HA 5.213 5.213 5.054 0.159 RESID 368 (D): CA 50.242 50.242 50.504 -0.262 RESID 368 (D): CB 42.169 42.169 41.761 0.407 RESID 368 (D): H 7.279 7.279 7.855 -0.576 RESID 369 (P): HA 3.794 3.794 4.343 -0.549 RESID 369 (P): C 178.037 178.037 178.276 -0.239 RESID 369 (P): CA 65.619 65.619 65.910 -0.291 RESID 369 (P): CB 31.057 31.057 31.753 -0.696 RESID 370 (N): N 115.439 115.439 116.136 -0.697 RESID 370 (N): HA 4.596 4.596 4.630 -0.034 RESID 370 (N): C 178.570 178.570 177.813 0.757 RESID 370 (N): CA 56.501 56.501 56.102 0.399 RESID 370 (N): CB 38.012 38.012 37.950 0.062 RESID 370 (N): H 8.121 8.121 8.747 -0.626 RESID 371 (G): N 111.317 111.317 108.581 2.736 RESID 371 (G): C 176.090 176.090 176.587 -0.497 RESID 371 (G): CA 47.932 47.932 46.982 0.950 RESID 371 (G): H 8.622 8.622 8.165 0.457 RESID 372 (L): N 122.892 122.892 123.988 -1.096 RESID 372 (L): HA 4.031 4.031 4.222 -0.191 RESID 372 (L): C 177.766 177.766 178.894 -1.128 RESID 372 (L): CA 57.830 57.830 57.786 0.044 RESID 372 (L): CB 42.132 42.132 41.320 0.812 RESID 372 (L): H 8.881 8.881 8.663 0.218 RESID 373 (A): N 120.112 120.112 121.478 -1.366 RESID 373 (A): HA 4.458 4.458 4.171 0.287 RESID 373 (A): C 179.093 179.093 179.990 -0.897 RESID 373 (A): CA 55.451 55.451 55.178 0.273 RESID 373 (A): CB 18.324 18.324 18.520 -0.196 RESID 373 (A): H 8.072 8.072 8.903 -0.831 RESID 374 (R): N 117.916 117.916 118.468 -0.552 RESID 374 (R): HA 4.093 4.093 4.103 -0.010 RESID 374 (R): C 179.473 179.473 179.155 0.318 RESID 374 (R): CA 59.372 59.372 58.332 1.040 RESID 374 (R): CB 30.114 30.114 29.672 0.442 RESID 374 (R): H 7.769 7.769 7.864 -0.095 RESID 375 (L): N 121.489 121.489 120.015 1.474 RESID 375 (L): HA 4.007 4.007 4.040 -0.033 RESID 375 (L): C 180.049 180.049 179.366 0.683 RESID 375 (L): CA 58.390 58.390 57.974 0.416 RESID 375 (L): CB 41.552 41.552 41.629 -0.077 RESID 375 (L): H 7.903 7.903 8.321 -0.418 RESID 376 (W): N 121.466 121.466 120.913 0.553 RESID 376 (W): HA 4.089 4.089 3.662 0.427 RESID 376 (W): C 177.939 177.939 178.348 -0.409 RESID 376 (W): CA 60.022 60.022 60.136 -0.114 RESID 376 (W): CB 28.817 28.817 29.106 -0.289 RESID 376 (W): H 8.633 8.633 8.647 -0.014 RESID 377 (G): N 105.142 105.142 105.850 -0.708 RESID 377 (G): C 176.128 176.128 175.707 0.421 RESID 377 (G): CA 48.035 48.035 47.072 0.963 RESID 377 (G): H 8.828 8.828 8.608 0.220 RESID 378 (N): N 120.327 120.327 118.843 1.484 RESID 378 (N): HA 4.402 4.402 4.341 0.061 RESID 378 (N): C 178.625 178.625 176.121 2.504 RESID 378 (N): CA 56.231 56.231 55.197 1.034 RESID 378 (N): CB 38.132 38.132 38.344 -0.212 RESID 378 (N): H 8.212 8.212 7.602 0.610 RESID 379 (H): N 121.871 121.871 116.671 5.200 RESID 379 (H): HA 4.205 4.205 4.334 -0.129 RESID 379 (H): C 176.086 176.086 175.265 0.821 RESID 379 (H): CA 59.390 59.390 57.303 2.087 RESID 379 (H): CB 29.564 29.564 29.916 -0.352 RESID 379 (H): H 8.094 8.094 7.184 0.910 RESID 380 (K): N 115.181 115.181 117.497 -2.316 RESID 380 (K): HA 3.911 3.911 4.137 -0.226 RESID 380 (K): C 175.348 175.348 175.005 0.343 RESID 380 (K): CA 53.632 53.632 54.003 -0.371 RESID 380 (K): CB 30.742 30.742 31.772 -1.030 RESID 380 (K): H 7.482 7.482 7.280 0.202 RESID 381 (N): N 116.362 116.362 114.836 1.526 RESID 381 (N): HA 4.259 4.259 4.237 0.022 RESID 381 (N): C 174.400 174.400 174.298 0.102 RESID 381 (N): CA 54.312 54.312 54.340 -0.028 RESID 381 (N): CB 37.272 37.272 37.309 -0.037 RESID 381 (N): H 7.753 7.753 7.847 -0.094 RESID 382 (R): N 117.723 117.723 117.479 0.244 RESID 382 (R): HA 4.658 4.658 4.648 0.010 RESID 382 (R): C 176.209 176.209 175.571 0.638 RESID 382 (R): CA 53.668 53.668 53.781 -0.113 RESID 382 (R): CB 32.212 32.212 32.894 -0.682 RESID 382 (R): H 8.476 8.476 8.069 0.407 RESID 383 (T): N 114.109 114.109 113.954 0.155 RESID 383 (T): HA 4.221 4.221 4.275 -0.054 RESID 383 (T): C 174.644 174.644 175.550 -0.906 RESID 383 (T): CA 62.187 62.187 63.052 -0.865 RESID 383 (T): CB 69.710 69.710 69.139 0.571 RESID 383 (T): H 8.333 8.333 8.357 -0.024 RESID 384 (N): N 118.768 118.768 120.910 -2.142 RESID 384 (N): HA 4.609 4.609 4.762 -0.153 RESID 384 (N): C 174.975 174.975 173.836 1.139 RESID 384 (N): CA 53.193 53.193 53.100 0.093 RESID 384 (N): CB 37.632 37.632 37.171 0.461 RESID 384 (N): H 8.521 8.521 8.520 0.001 RESID 385 (M): N 119.621 119.621 122.336 -2.715 RESID 385 (M): HA 4.566 4.566 4.511 0.055 RESID 385 (M): C 175.078 175.078 175.075 0.003 RESID 385 (M): CA 55.298 55.298 54.806 0.492 RESID 385 (M): CB 31.244 31.244 32.265 -1.021 RESID 385 (M): H 8.162 8.162 7.942 0.220 RESID 386 (T): N 113.114 113.114 121.521 -8.407 RESID 386 (T): HA 4.824 4.824 4.712 0.112 RESID 386 (T): C 175.549 175.549 175.204 0.345 RESID 386 (T): CA 59.060 59.060 61.781 -2.721 RESID 386 (T): CB 72.290 72.290 70.345 1.945 RESID 386 (T): H 7.031 7.031 7.883 -0.853 RESID 387 (Y): N 123.401 123.401 126.080 -2.679 RESID 387 (Y): HA 4.134 4.134 4.132 0.002 RESID 387 (Y): C 177.304 177.304 177.382 -0.078 RESID 387 (Y): CA 62.300 62.300 63.388 -1.088 RESID 387 (Y): CB 37.359 37.359 38.874 -1.515 RESID 387 (Y): H 9.691 9.691 8.966 0.725 RESID 388 (E): N 120.999 120.999 116.662 4.337 RESID 388 (E): HA 3.823 3.823 4.063 -0.240 RESID 388 (E): C 179.213 179.213 178.120 1.093 RESID 388 (E): CA 60.477 60.477 59.469 1.008 RESID 388 (E): CB 28.895 28.895 29.010 -0.115 RESID 388 (E): H 8.838 8.838 9.024 -0.186 RESID 389 (K): N 118.962 118.962 117.309 1.653 RESID 389 (K): HA 3.939 3.939 4.199 -0.260 RESID 389 (K): C 178.797 178.797 178.699 0.098 RESID 389 (K): CA 60.065 60.065 58.519 1.546 RESID 389 (K): CB 33.378 33.378 32.769 0.609 RESID 389 (K): H 7.506 7.506 7.766 -0.260 RESID 390 (M): N 120.087 120.087 119.709 0.378 RESID 390 (M): HA 3.869 3.869 4.440 -0.571 RESID 390 (M): C 178.146 178.146 177.638 0.508 RESID 390 (M): CA 59.776 59.776 58.290 1.486 RESID 390 (M): CB 33.462 33.462 33.307 0.155 RESID 390 (M): H 8.051 8.051 7.960 0.091 RESID 391 (S): N 114.537 114.537 115.129 -0.592 RESID 391 (S): HA 3.786 3.786 3.801 -0.015 RESID 391 (S): C 176.380 176.380 176.017 0.363 RESID 391 (S): CA 61.600 61.600 61.459 0.141 RESID 391 (S): CB 62.251 62.251 62.766 -0.515 RESID 391 (S): H 8.853 8.853 8.596 0.257 RESID 392 (R): N 122.214 122.214 121.528 0.686 RESID 392 (R): HA 3.928 3.928 4.043 -0.115 RESID 392 (R): C 178.732 178.732 177.761 0.971 RESID 392 (R): CA 59.490 59.490 58.223 1.267 RESID 392 (R): CB 30.207 30.207 28.913 1.294 RESID 392 (R): H 7.471 7.471 8.124 -0.653 RESID 393 (A): N 121.091 121.091 121.489 -0.398 RESID 393 (A): HA 4.162 4.162 4.128 0.034 RESID 393 (A): C 179.699 179.699 178.753 0.946 RESID 393 (A): CA 54.722 54.722 53.989 0.733 RESID 393 (A): CB 18.154 18.154 18.170 -0.016 RESID 393 (A): H 7.376 7.376 7.477 -0.101 RESID 394 (L): N 117.568 117.568 117.661 -0.093 RESID 394 (L): HA 3.777 3.777 3.015 0.762 RESID 394 (L): C 178.085 178.085 178.104 -0.019 RESID 394 (L): CA 58.075 58.075 56.684 1.391 RESID 394 (L): CB 41.052 41.052 40.957 0.095 RESID 394 (L): H 7.853 7.853 6.880 0.973 RESID 395 (R): N 116.111 116.111 118.075 -1.964 RESID 395 (R): HA 3.529 3.529 4.128 -0.599 RESID 395 (R): C 179.519 179.519 178.704 0.815 RESID 395 (R): CA 59.133 59.133 58.926 0.207 RESID 395 (R): CB 30.004 30.004 29.167 0.837 RESID 395 (R): H 7.521 7.521 7.897 -0.376 RESID 396 (H): N 118.081 118.081 116.431 1.650 RESID 396 (H): HA 4.436 4.436 4.551 -0.115 RESID 396 (H): C 177.826 177.826 177.815 0.011 RESID 396 (H): CA 59.063 59.063 58.779 0.284 RESID 396 (H): CB 30.154 30.154 28.951 1.204 RESID 396 (H): H 7.241 7.241 7.365 -0.124 RESID 397 (Y): N 116.301 116.301 120.331 -4.030 RESID 397 (Y): HA 4.128 4.128 4.161 -0.033 RESID 397 (Y): C 179.075 179.075 178.036 1.039 RESID 397 (Y): CA 61.525 61.525 59.722 1.803 RESID 397 (Y): CB 37.522 37.522 36.710 0.812 RESID 397 (Y): H 7.532 7.532 7.292 0.240 RESID 398 (Y): N 121.389 121.389 117.243 4.146 RESID 398 (Y): HA 5.474 5.474 4.596 0.878 RESID 398 (Y): C 172.285 172.285 178.123 -5.838 RESID 398 (Y): CA 57.651 57.651 60.079 -2.428 RESID 398 (Y): CB 37.055 37.055 37.620 -0.565 RESID 398 (Y): H 8.061 8.061 7.876 0.185 RESID 399 (K): N 121.098 121.098 118.220 2.878 RESID 399 (K): HA 4.125 4.125 4.258 -0.133 RESID 399 (K): C 178.122 178.122 177.937 0.185 RESID 399 (K): CA 58.801 58.801 57.470 1.331 RESID 399 (K): CB 32.242 32.242 32.225 0.017 RESID 399 (K): H 7.799 7.799 7.584 0.215 RESID 400 (L): N 116.117 116.117 118.841 -2.724 RESID 400 (L): HA 4.312 4.312 4.255 0.057 RESID 400 (L): C 175.903 175.903 176.325 -0.422 RESID 400 (L): CA 54.642 54.642 55.136 -0.494 RESID 400 (L): CB 42.796 42.796 41.158 1.638 RESID 400 (L): H 7.257 7.257 8.363 -1.106 RESID 401 (N): N 115.181 115.181 112.322 2.859 RESID 401 (N): HA 4.368 4.368 4.454 -0.086 RESID 401 (N): C 173.597 173.597 175.644 -2.047 RESID 401 (N): CA 54.622 54.622 54.193 0.429 RESID 401 (N): CB 37.252 37.252 35.954 1.298 RESID 401 (N): H 8.061 8.061 8.204 -0.143 RESID 402 (I): N 114.031 114.031 117.104 -3.073 RESID 402 (I): HA 4.128 4.128 3.924 0.204 RESID 402 (I): C 176.467 176.467 175.388 1.079 RESID 402 (I): CA 63.720 63.720 64.262 -0.542 RESID 402 (I): CB 40.491 40.491 38.982 1.509 RESID 402 (I): H 8.104 8.104 8.217 -0.113 RESID 403 (I): N 116.973 116.973 116.570 0.403 RESID 403 (I): HA 5.014 5.014 5.151 -0.137 RESID 403 (I): C 174.039 174.039 174.010 0.029 RESID 403 (I): CA 59.357 59.357 59.391 -0.034 RESID 403 (I): CB 43.362 43.362 41.602 1.760 RESID 403 (I): H 7.099 7.099 7.295 -0.196 RESID 404 (R): N 123.639 123.639 125.272 -1.633 RESID 404 (R): HA 4.771 4.771 4.958 -0.187 RESID 404 (R): C 174.917 174.917 174.005 0.912 RESID 404 (R): CA 54.261 54.261 54.199 0.062 RESID 404 (R): CB 34.689 34.689 33.672 1.017 RESID 404 (R): H 8.983 8.983 8.198 0.785 RESID 405 (K): N 125.665 125.665 121.243 4.422 RESID 405 (K): HA 4.071 4.071 4.765 -0.694 RESID 405 (K): C 176.525 176.525 176.288 0.237 RESID 405 (K): CA 56.470 56.470 55.478 0.992 RESID 405 (K): CB 32.649 32.649 33.603 -0.954 RESID 405 (K): H 8.263 8.263 8.424 -0.161 RESID 406 (E): N 128.072 128.072 124.211 3.861 RESID 406 (E): HA 4.432 4.432 4.471 -0.039 RESID 406 (E): CA 53.747 53.747 54.594 -0.847 RESID 406 (E): CB 29.914 29.914 29.643 0.271 RESID 406 (E): H 8.024 8.024 8.671 -0.647 RESID 407 (P): HA 4.282 4.282 4.266 0.016 RESID 407 (P): C 177.719 177.719 177.696 0.023 RESID 407 (P): CA 63.407 63.407 64.355 -0.948 RESID 407 (P): CB 32.184 32.184 31.178 1.006 RESID 408 (G): N 109.716 109.716 111.797 -2.081 RESID 408 (G): C 174.053 174.053 174.115 -0.062 RESID 408 (G): CA 45.519 45.519 45.222 0.297 RESID 408 (G): H 8.531 8.531 8.551 -0.020 RESID 409 (Q): N 116.964 116.964 118.234 -1.270 RESID 409 (Q): HA 4.488 4.488 4.725 -0.237 RESID 409 (Q): C 175.390 175.390 175.664 -0.274 RESID 409 (Q): CA 54.359 54.359 53.983 0.376 RESID 409 (Q): CB 31.202 31.202 30.911 0.291 RESID 409 (Q): H 7.559 7.559 7.777 -0.218 RESID 410 (R): N 120.457 120.457 120.209 0.248 RESID 410 (R): HA 4.262 4.262 4.289 -0.027 RESID 410 (R): C 176.270 176.270 177.380 -1.110 RESID 410 (R): CA 56.821 56.821 56.848 -0.027 RESID 410 (R): CB 31.502 31.502 29.663 1.839 RESID 410 (R): H 8.251 8.251 8.588 -0.337 RESID 411 (L): N 119.348 119.348 121.086 -1.738 RESID 411 (L): HA 4.023 4.023 4.419 -0.396 RESID 411 (L): C 173.279 173.279 175.442 -2.163 RESID 411 (L): CA 55.030 55.030 53.822 1.208 RESID 411 (L): CB 40.335 40.335 40.797 -0.462 RESID 411 (L): H 8.435 8.435 8.280 0.155 RESID 412 (L): N 119.070 119.070 121.386 -2.316 RESID 412 (L): HA 5.013 5.013 4.283 0.730 RESID 412 (L): C 175.361 175.361 175.828 -0.467 RESID 412 (L): CA 53.212 53.212 54.110 -0.898 RESID 412 (L): CB 45.471 45.471 41.283 4.188 RESID 412 (L): H 6.751 6.751 7.397 -0.646 RESID 413 (F): N 122.184 122.184 124.664 -2.480 RESID 413 (F): HA 4.865 4.865 5.422 -0.557 RESID 413 (F): C 172.849 172.849 174.674 -1.825 RESID 413 (F): CA 55.921 55.921 54.387 1.534 RESID 413 (F): CB 44.569 44.569 42.416 2.153 RESID 413 (F): H 8.661 8.661 8.912 -0.251 RESID 414 (R): N 119.461 119.461 119.920 -0.459 RESID 414 (R): HA 5.581 5.581 5.154 0.427 RESID 414 (R): C 177.641 177.641 174.770 2.871 RESID 414 (R): CA 54.239 54.239 55.487 -1.248 RESID 414 (R): CB 36.198 36.198 33.874 2.324 RESID 414 (R): H 9.098 9.098 8.876 0.222 RESID 415 (F): N 124.274 124.274 127.771 -3.497 RESID 415 (F): HA 5.027 5.027 4.915 0.112 RESID 415 (F): C 176.117 176.117 176.045 0.072 RESID 415 (F): CA 59.657 59.657 59.463 0.194 RESID 415 (F): CB 40.819 40.819 38.189 2.630 RESID 415 (F): H 8.928 8.928 9.489 -0.561 RESID 416 (M): N 121.081 121.081 123.030 -1.949 RESID 416 (M): HA 4.656 4.656 4.303 0.353 RESID 416 (M): C 176.444 176.444 176.621 -0.177 RESID 416 (M): CA 54.681 54.681 57.967 -3.286 RESID 416 (M): CB 31.698 31.698 32.990 -1.292 RESID 416 (M): H 8.676 8.676 8.770 -0.094 RESID 417 (K): N 117.772 117.772 113.475 4.297 RESID 417 (K): HA 4.899 4.899 4.700 0.199 RESID 417 (K): C 175.621 175.621 174.797 0.824 RESID 417 (K): CA 54.522 54.522 54.502 0.020 RESID 417 (K): CB 37.905 37.905 35.634 2.271 RESID 417 (K): H 7.624 7.624 7.382 0.242 RESID 418 (T): N 112.426 112.426 110.700 1.726 RESID 418 (T): HA 4.372 4.372 4.394 -0.022 RESID 418 (T): CA 59.786 59.786 58.154 1.633 RESID 418 (T): CB 68.040 68.040 68.822 -0.782 RESID 418 (T): H 8.787 8.787 9.041 -0.254 RESID 419 (P): HA 3.654 3.654 2.874 0.780 RESID 419 (P): C 177.412 177.412 178.034 -0.622 RESID 419 (P): CA 65.712 65.712 66.349 -0.637 RESID 419 (P): CB 31.762 31.762 31.505 0.257 RESID 420 (D): N 114.221 114.221 114.820 -0.599 RESID 420 (D): HA 4.224 4.224 4.237 -0.013 RESID 420 (D): C 178.341 178.341 176.896 1.445 RESID 420 (D): CA 56.657 56.657 56.606 0.051 RESID 420 (D): CB 40.642 40.642 40.397 0.245 RESID 420 (D): H 7.958 7.958 8.528 -0.570 RESID 421 (E): N 119.443 119.443 117.132 2.311 RESID 421 (E): HA 4.006 4.006 4.049 -0.043 RESID 421 (E): C 179.238 179.238 179.046 0.192 RESID 421 (E): CA 58.458 58.458 58.190 0.268 RESID 421 (E): CB 30.774 30.774 29.845 0.929 RESID 421 (E): H 7.628 7.628 7.541 0.087 RESID 422 (I): N 120.617 120.617 120.965 -0.348 RESID 422 (I): HA 3.589 3.589 3.564 0.025 RESID 422 (I): C 178.124 178.124 176.750 1.374 RESID 422 (I): CA 63.878 63.878 64.661 -0.783 RESID 422 (I): CB 38.142 38.142 37.728 0.414 RESID 422 (I): H 7.896 7.896 7.655 0.241 RESID 423 (M): N 117.857 117.857 116.193 1.664 RESID 423 (M): HA 4.365 4.365 4.361 0.004 RESID 423 (M): C 177.009 177.009 177.170 -0.161 RESID 423 (M): CA 56.527 56.527 56.731 -0.204 RESID 423 (M): CB 32.617 32.617 31.724 0.893 RESID 423 (M): H 8.161 8.161 8.174 -0.013 RESID 424 (S): N 114.591 114.591 115.499 -0.908 RESID 424 (S): HA 4.406 4.406 4.321 0.086 RESID 424 (S): C 175.262 175.262 175.339 -0.077 RESID 424 (S): CA 59.482 59.482 59.640 -0.158 RESID 424 (S): CB 63.466 63.466 63.586 -0.120 RESID 424 (S): H 7.744 7.744 7.502 0.242 RESID 425 (G): N 109.590 109.590 107.743 1.847 RESID 425 (G): C 174.197 174.197 174.584 -0.387 RESID 425 (G): CA 45.122 45.122 45.182 -0.060 RESID 425 (G): H 7.970 7.970 7.548 0.422 RESID 426 (R): N 119.792 119.792 118.191 1.601 RESID 426 (R): HA 4.567 4.567 4.782 -0.215 RESID 426 (R): C 177.866 177.866 177.173 0.693 RESID 426 (R): CA 55.757 55.757 55.503 0.254 RESID 426 (R): CB 30.059 30.059 31.177 -1.118 RESID 426 (R): H 8.144 8.144 7.711 0.433 RESID 427 (T): N 114.770 114.770 113.041 1.729 RESID 427 (T): HA 4.221 4.221 4.208 0.013 RESID 427 (T): C 175.449 175.449 175.396 0.053 RESID 427 (T): CA 63.411 63.411 66.068 -2.657 RESID 427 (T): CB 69.080 69.080 68.734 0.346 RESID 427 (T): H 8.427 8.427 8.225 0.202 RESID 428 (D): N 122.017 122.017 122.362 -0.345 RESID 428 (D): HA 4.404 4.404 4.385 0.019 RESID 428 (D): C 178.042 178.042 178.278 -0.236 RESID 428 (D): CA 56.438 56.438 56.985 -0.547 RESID 428 (D): CB 40.012 40.012 39.569 0.443 RESID 428 (D): H 8.659 8.659 8.547 0.112 RESID 429 (R): N 120.083 120.083 120.082 0.001 RESID 429 (R): HA 4.190 4.190 4.196 -0.006 RESID 429 (R): C 178.236 178.236 178.256 -0.020 RESID 429 (R): CA 58.307 58.307 58.617 -0.310 RESID 429 (R): CB 30.073 30.073 30.115 -0.042 RESID 429 (R): H 8.011 8.011 7.826 0.185 RESID 430 (L): N 119.784 119.784 121.090 -1.306 RESID 430 (L): HA 4.048 4.048 3.883 0.165 RESID 430 (L): C 178.209 178.209 178.978 -0.769 RESID 430 (L): CA 57.535 57.535 58.086 -0.551 RESID 430 (L): CB 42.218 42.218 41.674 0.544 RESID 430 (L): H 7.667 7.667 7.603 0.064 RESID 431 (E): N 119.434 119.434 117.420 2.014 RESID 431 (E): HA 3.962 3.962 3.972 -0.010 RESID 431 (E): C 178.773 178.773 178.658 0.115 RESID 431 (E): CA 59.470 59.470 59.528 -0.058 RESID 431 (E): CB 29.667 29.667 29.294 0.373 RESID 431 (E): H 8.339 8.339 8.332 0.007 RESID 432 (H): N 118.026 118.026 118.893 -0.867 RESID 432 (H): HA 4.463 4.463 4.352 0.111 RESID 432 (H): C 177.322 177.322 177.605 -0.283 RESID 432 (H): CA 58.432 58.432 59.380 -0.948 RESID 432 (H): CB 29.237 29.237 30.189 -0.952 RESID 432 (H): H 7.995 7.995 7.495 0.500 RESID 433 (L): N 120.785 120.785 118.988 1.797 RESID 433 (L): HA 3.971 3.971 4.442 -0.471 RESID 433 (L): C 179.014 179.014 178.301 0.713 RESID 433 (L): CA 57.570 57.570 57.127 0.443 RESID 433 (L): CB 41.606 41.606 40.962 0.644 RESID 433 (L): H 8.077 8.077 8.308 -0.231 RESID 434 (E): N 119.107 119.107 120.128 -1.021 RESID 434 (E): HA 4.025 4.025 4.179 -0.154 RESID 434 (E): C 178.187 178.187 179.224 -1.037 RESID 434 (E): CA 60.221 60.221 59.623 0.598 RESID 434 (E): CB 30.104 30.104 29.158 0.946 RESID 434 (E): H 8.443 8.443 8.867 -0.424 RESID 435 (S): N 114.129 114.129 114.641 -0.512 RESID 435 (S): HA 4.204 4.204 4.115 0.089 RESID 435 (S): C 175.924 175.924 175.896 0.028 RESID 435 (S): CA 61.303 61.303 61.077 0.226 RESID 435 (S): CB 63.070 63.070 63.105 -0.035 RESID 435 (S): H 8.041 8.041 7.634 0.407 RESID 436 (Q): N 120.201 120.201 120.761 -0.560 RESID 436 (Q): HA 4.124 4.124 4.013 0.111 RESID 436 (Q): C 178.242 178.242 177.725 0.517 RESID 436 (Q): CA 58.242 58.242 58.416 -0.174 RESID 436 (Q): CB 29.001 29.001 28.867 0.134 RESID 436 (Q): H 7.823 7.823 7.417 0.406 RESID 437 (V): N 117.503 117.503 118.148 -0.645 RESID 437 (V): HA 3.955 3.955 3.913 0.042 RESID 437 (V): C 177.462 177.462 177.607 -0.145 RESID 437 (V): CA 64.414 64.414 65.326 -0.912 RESID 437 (V): CB 32.192 32.192 31.909 0.283 RESID 437 (V): H 7.711 7.711 8.220 -0.509 RESID 438 (L): HA 4.072 4.072 4.269 -0.197 RESID 438 (L): C 177.614 177.614 177.871 -0.257 RESID 438 (L): CA 56.521 56.521 56.449 0.072 RESID 438 (L): CB 42.149 42.149 41.978 0.171 RESID 439 (D): N 118.500 118.500 116.941 1.559 RESID 439 (D): HA 4.685 4.685 4.716 -0.031 RESID 439 (D): C 176.372 176.372 176.096 0.276 RESID 439 (D): CA 54.653 54.653 52.589 2.064 RESID 439 (D): CB 41.425 41.425 40.223 1.202 RESID 439 (D): H 7.872 7.872 7.780 0.092 RESID 440 (E): N 120.701 120.701 118.326 2.375 RESID 440 (E): HA 4.188 4.188 4.010 0.178 RESID 440 (E): C 176.739 176.739 177.045 -0.306 RESID 440 (E): CA 57.310 57.310 58.340 -1.030 RESID 440 (E): CB 30.091 30.091 29.437 0.654 RESID 440 (E): H 7.929 7.929 7.944 -0.015 RESID 441 (Q): N 120.829 120.829 116.899 3.930 RESID 441 (Q): HA 4.341 4.341 4.210 0.131 RESID 441 (Q): C 176.214 176.214 177.369 -1.155 RESID 441 (Q): CA 56.103 56.103 55.983 0.120 RESID 441 (Q): CB 29.607 29.607 29.009 0.598 RESID 441 (Q): H 8.434 8.434 7.576 0.858 RESID 442 (T): N 114.861 114.861 112.454 2.407 RESID 442 (T): HA 4.258 4.258 4.111 0.147 RESID 442 (T): C 174.095 174.095 173.747 0.348 RESID 442 (T): CA 62.140 62.140 64.394 -2.254 RESID 442 (T): CB 69.870 69.870 69.248 0.622 RESID 442 (T): H 8.038 8.038 8.588 -0.550 RESID 443 (Y): N 122.709 122.709 110.880 11.829 RESID 443 (Y): HA 4.552 4.552 4.756 -0.204 RESID 443 (Y): C 175.303 175.303 173.798 1.505 RESID 443 (Y): CA 57.921 57.921 56.267 1.654 RESID 443 (Y): CB 38.982 38.982 39.637 -0.655 RESID 443 (Y): H 8.171 8.171 7.226 0.945 RESID 444 (Q): N 122.768 122.768 122.776 -0.008 RESID 444 (Q): HA 4.284 4.284 4.009 0.275 RESID 444 (Q): C 175.372 175.372 175.481 -0.109 RESID 444 (Q): CA 55.543 55.543 55.521 0.022 RESID 444 (Q): CB 29.894 29.894 27.609 2.285 RESID 444 (Q): H 8.202 8.202 8.720 -0.518 RESID 445 (E): N 122.370 122.370 126.435 -4.065 RESID 445 (E): HA 4.225 4.225 3.356 0.869 RESID 445 (E): C 176.058 176.058 175.221 0.837 RESID 445 (E): CA 56.612 56.612 56.234 0.378 RESID 445 (E): CB 30.517 30.517 28.525 1.992 RESID 445 (E): H 8.371 8.371 7.823 0.548 RESID 446 (D): N 121.090 121.090 125.274 -4.184 RESID 446 (D): HA 4.595 4.595 4.650 -0.055 RESID 446 (D): C 175.872 175.872 176.323 -0.451 RESID 446 (D): CA 54.382 54.382 54.587 -0.205 RESID 446 (D): CB 41.402 41.402 42.278 -0.876 RESID 446 (D): H 8.336 8.336 8.208 0.128 RESID 447 (E): N 121.977 121.977 121.937 0.040 RESID 447 (E): HA 4.575 4.575 4.630 -0.055 RESID 447 (E): CA 54.442 54.442 54.345 0.097 RESID 447 (E): CB 30.254 30.254 28.706 1.548 RESID 447 (E): H 8.194 8.194 7.841 0.353 RESID 448 (P): HA 4.461 4.461 4.345 0.116 RESID 448 (P): C 177.160 177.160 177.265 -0.105 RESID 448 (P): CA 63.371 63.371 63.800 -0.429 RESID 448 (P): CB 32.302 32.302 31.971 0.331 RESID 449 (T): N 114.788 114.788 116.965 -2.177 RESID 449 (T): HA 4.292 4.292 4.654 -0.362 RESID 449 (T): C 174.664 174.664 175.191 -0.527 RESID 449 (T): CA 62.117 62.117 60.869 1.248 RESID 449 (T): CB 69.861 69.861 70.002 -0.141 RESID 449 (T): H 8.235 8.235 8.287 -0.052 RESID 450 (I): N 123.074 123.074 122.369 0.705 RESID 450 (I): HA 4.169 4.169 3.918 0.251 RESID 450 (I): C 175.683 175.683 175.999 -0.316 RESID 450 (I): CA 60.987 60.987 62.153 -1.166 RESID 450 (I): CB 38.983 38.983 35.195 3.788 RESID 450 (I): H 8.043 8.043 8.741 -0.698 RESID 451 (A): N 128.011 128.011 129.678 -1.667 RESID 451 (A): HA 4.332 4.332 4.549 -0.217 RESID 451 (A): C 177.333 177.333 176.754 0.579 RESID 451 (A): CA 52.364 52.364 52.490 -0.126 RESID 451 (A): CB 19.534 19.534 19.798 -0.264 RESID 451 (A): H 8.277 8.277 8.418 -0.141 RESID 452 (S): N 116.575 116.575 113.255 3.320 RESID 452 (S): HA 4.672 4.672 4.720 -0.048 RESID 452 (S): CA 56.230 56.230 56.942 -0.712 RESID 452 (S): CB 63.460 63.460 63.629 -0.169 RESID 452 (S): H 8.161 8.161 7.767 0.394 RESID 453 (P): HA 4.395 4.395 4.423 -0.028 RESID 453 (P): C 176.993 176.993 175.674 1.319 RESID 453 (P): CA 63.303 63.303 62.954 0.349 RESID 453 (P): CB 32.149 32.149 30.535 1.614 RESID 454 (V): N 119.733 119.733 123.928 -4.195 RESID 454 (V): HA 4.010 4.010 4.122 -0.112 RESID 454 (V): CA 62.674 62.674 61.125 1.549 RESID 454 (V): CB 32.669 32.669 31.409 1.260 RESID 454 (V): H 8.058 8.058 7.787 0.271 RESID 455 (G): N 111.901 111.901 113.753 -1.852 RESID 455 (G): CA 45.152 45.152 44.319 0.833 RESID 455 (G): H 8.255 8.255 8.130 0.125 RESID 456 (W): N 122.405 122.405 125.133 -2.728 RESID 456 (W): HA 4.929 4.929 4.732 0.197 RESID 456 (W): CA 55.029 55.029 53.525 1.504 RESID 456 (W): CB 29.383 29.383 29.556 -0.173 RESID 456 (W): H 7.906 7.906 7.716 0.190 RESID 457 (P): HA 4.429 4.429 4.494 -0.065 RESID 457 (P): C 175.951 175.951 176.277 -0.326 RESID 457 (P): CA 63.558 63.558 62.638 0.920 RESID 457 (P): CB 31.932 31.932 31.276 0.656 N HA C CA CB H RESID 336 (L): 3.735 ----- ----- ----- -1.470 -0.261 RESID 337 (L): ----- -0.666 ----- 1.083 -1.949 ----- RESID 338 (W): -4.268 -0.804 ----- 0.218 0.234 -0.400 RESID 339 (D): ----- -0.963 -0.121 -0.226 1.661 ----- RESID 340 (Y): -0.575 -0.220 -0.292 0.811 0.472 0.403 RESID 341 (V): -4.477 -0.539 -0.494 0.929 -0.290 -0.109 RESID 342 (Y): -1.388 -0.267 1.182 1.556 0.138 -0.195 RESID 343 (Q): -0.014 -0.057 1.926 1.084 -0.271 0.402 RESID 344 (L): 2.858 -0.050 1.445 1.236 -0.036 0.406 RESID 345 (L): 0.758 -0.473 -0.183 -0.001 -0.222 0.262 RESID 346 (S): 0.170 0.120 -2.039 -1.017 0.317 0.112 RESID 347 (D): -0.381 0.010 -0.435 -0.856 0.655 -0.081 RESID 348 (S): 1.990 0.125 0.328 0.598 -0.291 -0.201 RESID 349 (R): 1.021 0.184 0.938 -0.097 0.567 0.469 RESID 350 (Y): -0.791 -0.010 0.758 1.859 1.139 0.621 RESID 351 (E): -0.338 0.248 -0.323 0.095 1.266 -0.434 RESID 352 (N): -0.950 -0.073 -1.004 0.458 -1.934 0.352 RESID 353 (F): -1.032 0.195 1.304 ----- -0.313 0.598 RESID 354 (I): 3.161 0.122 6.208 -0.499 -1.337 -0.281 RESID 355 (R): -1.672 0.050 1.068 0.169 0.165 0.019 RESID 356 (W): -0.690 0.152 -0.525 0.125 1.180 0.298 RESID 357 (E): 1.245 0.201 -0.256 -0.752 0.714 0.911 RESID 358 (D): -4.737 -0.201 0.650 -0.419 0.617 -0.828 RESID 359 (K): 4.459 0.177 0.846 1.549 0.770 0.565 RESID 360 (E): 2.858 -0.147 1.796 0.717 -0.094 0.029 RESID 361 (S): 0.076 0.042 -2.216 -0.067 0.584 -0.726 RESID 362 (K): 1.163 -0.237 0.427 0.861 -0.078 -0.169 RESID 363 (I): -2.590 0.465 1.382 0.011 2.198 0.144 RESID 364 (F): 1.892 0.358 6.657 -0.147 1.495 0.859 RESID 365 (R): -2.339 0.914 2.075 -0.055 2.733 0.590 RESID 366 (I): -1.908 0.121 -1.600 1.190 0.366 0.599 RESID 367 (V): 0.163 -0.121 -0.016 -1.216 0.402 -0.764 RESID 368 (D): -3.932 0.159 ----- -0.262 0.407 -0.576 RESID 369 (P): ----- -0.549 -0.239 -0.291 -0.696 ----- RESID 370 (N): -0.697 -0.034 0.757 0.399 0.062 -0.626 RESID 371 (G): 2.736 ----- -0.497 0.950 ----- 0.457 RESID 372 (L): -1.096 -0.191 -1.128 0.044 0.812 0.218 RESID 373 (A): -1.366 0.287 -0.897 0.273 -0.196 -0.831 RESID 374 (R): -0.552 -0.010 0.318 1.040 0.442 -0.095 RESID 375 (L): 1.474 -0.033 0.683 0.416 -0.077 -0.418 RESID 376 (W): 0.553 0.427 -0.409 -0.114 -0.289 -0.014 RESID 377 (G): -0.708 ----- 0.421 0.963 ----- 0.220 RESID 378 (N): 1.484 0.061 2.504 1.034 -0.212 0.610 RESID 379 (H): 5.200 -0.129 0.821 2.087 -0.352 0.910 RESID 380 (K): -2.316 -0.226 0.343 -0.371 -1.030 0.202 RESID 381 (N): 1.526 0.022 0.102 -0.028 -0.037 -0.094 RESID 382 (R): 0.244 0.010 0.638 -0.113 -0.682 0.407 RESID 383 (T): 0.155 -0.054 -0.906 -0.865 0.571 -0.024 RESID 384 (N): -2.142 -0.153 1.139 0.093 0.461 0.001 RESID 385 (M): -2.715 0.055 0.003 0.492 -1.021 0.220 RESID 386 (T): -8.407 0.112 0.345 -2.721 1.945 -0.853 RESID 387 (Y): -2.679 0.002 -0.078 -1.088 -1.515 0.725 RESID 388 (E): 4.337 -0.240 1.093 1.008 -0.115 -0.186 RESID 389 (K): 1.653 -0.260 0.098 1.546 0.609 -0.260 RESID 390 (M): 0.378 -0.571 0.508 1.486 0.155 0.091 RESID 391 (S): -0.592 -0.015 0.363 0.141 -0.515 0.257 RESID 392 (R): 0.686 -0.115 0.971 1.267 1.294 -0.653 RESID 393 (A): -0.398 0.034 0.946 0.733 -0.016 -0.101 RESID 394 (L): -0.093 0.762 -0.019 1.391 0.095 0.973 RESID 395 (R): -1.964 -0.599 0.815 0.207 0.837 -0.376 RESID 396 (H): 1.650 -0.115 0.011 0.284 1.204 -0.124 RESID 397 (Y): -4.030 -0.033 1.039 1.803 0.812 0.240 RESID 398 (Y): 4.146 0.878 -5.838 -2.428 -0.565 0.185 RESID 399 (K): 2.878 -0.133 0.185 1.331 0.017 0.215 RESID 400 (L): -2.724 0.057 -0.422 -0.494 1.638 -1.106 RESID 401 (N): 2.859 -0.086 -2.047 0.429 1.298 -0.143 RESID 402 (I): -3.073 0.204 1.079 -0.542 1.509 -0.113 RESID 403 (I): 0.403 -0.137 0.029 -0.034 1.760 -0.196 RESID 404 (R): -1.633 -0.187 0.912 0.062 1.017 0.785 RESID 405 (K): 4.422 -0.694 0.237 0.992 -0.954 -0.161 RESID 406 (E): 3.861 -0.039 ----- -0.847 0.271 -0.647 RESID 407 (P): ----- 0.016 0.023 -0.948 1.006 ----- RESID 408 (G): -2.081 ----- -0.062 0.297 ----- -0.020 RESID 409 (Q): -1.270 -0.237 -0.274 0.376 0.291 -0.218 RESID 410 (R): 0.248 -0.027 -1.110 -0.027 1.839 -0.337 RESID 411 (L): -1.738 -0.396 -2.163 1.208 -0.462 0.155 RESID 412 (L): -2.316 0.730 -0.467 -0.898 4.188 -0.646 RESID 413 (F): -2.480 -0.557 -1.825 1.534 2.153 -0.251 RESID 414 (R): -0.459 0.427 2.871 -1.248 2.324 0.222 RESID 415 (F): -3.497 0.112 0.072 0.194 2.630 -0.561 RESID 416 (M): -1.949 0.353 -0.177 -3.286 -1.292 -0.094 RESID 417 (K): 4.297 0.199 0.824 0.020 2.271 0.242 RESID 418 (T): 1.726 -0.022 ----- 1.633 -0.782 -0.254 RESID 419 (P): ----- 0.780 -0.622 -0.637 0.257 ----- RESID 420 (D): -0.599 -0.013 1.445 0.051 0.245 -0.570 RESID 421 (E): 2.311 -0.043 0.192 0.268 0.929 0.087 RESID 422 (I): -0.348 0.025 1.374 -0.783 0.414 0.241 RESID 423 (M): 1.664 0.004 -0.161 -0.204 0.893 -0.013 RESID 424 (S): -0.908 0.086 -0.077 -0.158 -0.120 0.242 RESID 425 (G): 1.847 ----- -0.387 -0.060 ----- 0.422 RESID 426 (R): 1.601 -0.215 0.693 0.254 -1.118 0.433 RESID 427 (T): 1.729 0.013 0.053 -2.657 0.346 0.202 RESID 428 (D): -0.345 0.019 -0.236 -0.547 0.443 0.112 RESID 429 (R): 0.001 -0.006 -0.020 -0.310 -0.042 0.185 RESID 430 (L): -1.306 0.165 -0.769 -0.551 0.544 0.064 RESID 431 (E): 2.014 -0.010 0.115 -0.058 0.373 0.007 RESID 432 (H): -0.867 0.111 -0.283 -0.948 -0.952 0.500 RESID 433 (L): 1.797 -0.471 0.713 0.443 0.644 -0.231 RESID 434 (E): -1.021 -0.154 -1.037 0.598 0.946 -0.424 RESID 435 (S): -0.512 0.089 0.028 0.226 -0.035 0.407 RESID 436 (Q): -0.560 0.111 0.517 -0.174 0.134 0.406 RESID 437 (V): -0.645 0.042 -0.145 -0.912 0.283 -0.509 RESID 438 (L): ----- -0.197 -0.257 0.072 0.171 ----- RESID 439 (D): 1.559 -0.031 0.276 2.064 1.202 0.092 RESID 440 (E): 2.375 0.178 -0.306 -1.030 0.654 -0.015 RESID 441 (Q): 3.930 0.131 -1.155 0.120 0.598 0.858 RESID 442 (T): 2.407 0.147 0.348 -2.254 0.622 -0.550 RESID 443 (Y): 11.829 -0.204 1.505 1.654 -0.655 0.945 RESID 444 (Q): -0.008 0.275 -0.109 0.022 2.285 -0.518 RESID 445 (E): -4.065 0.869 0.837 0.378 1.992 0.548 RESID 446 (D): -4.184 -0.055 -0.451 -0.205 -0.876 0.128 RESID 447 (E): 0.040 -0.055 ----- 0.097 1.548 0.353 RESID 448 (P): ----- 0.116 -0.105 -0.429 0.331 ----- RESID 449 (T): -2.177 -0.362 -0.527 1.248 -0.141 -0.052 RESID 450 (I): 0.705 0.251 -0.316 -1.166 3.788 -0.698 RESID 451 (A): -1.667 -0.217 0.579 -0.126 -0.264 -0.141 RESID 452 (S): 3.320 -0.048 ----- -0.712 -0.169 0.394 RESID 453 (P): ----- -0.028 1.319 0.349 1.614 ----- RESID 454 (V): -4.195 -0.112 ----- 1.549 1.260 0.271 RESID 455 (G): -1.852 ----- ----- 0.833 ----- 0.125 RESID 456 (W): -2.728 0.197 ----- 1.504 -0.173 0.190 RESID 457 (P): ----- -0.065 -0.326 0.920 0.656 ----- DATA CS_STAT_INFO N RMS: 2.631 ppm Count: 114 Average Difference: 0.027 +/- 2.642 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 127 Average Difference: 0.003 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.381 ppm Count: 111 Average Difference: -0.214 +/- 1.371 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 121 Average Difference: -0.154 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 117 Average Difference: -0.437 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 114 Average Difference: -0.042 +/- 0.447 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 124.995 -1.388 RESID 335 (R): HA 4.382 4.382 4.428 -0.046 RESID 335 (R): CA 56.926 56.926 56.220 0.706 RESID 335 (R): H 9.161 9.161 8.212 0.949 RESID 336 (L): N 122.412 122.412 116.937 5.475 RESID 336 (L): CB 42.172 42.172 44.039 -1.867 RESID 336 (L): H 8.775 8.775 8.760 0.015 RESID 337 (L): HA 3.669 3.669 4.322 -0.653 RESID 337 (L): CA 59.053 59.053 58.187 0.866 RESID 337 (L): CB 40.447 40.447 42.357 -1.910 RESID 338 (W): N 114.197 114.197 118.726 -4.529 RESID 338 (W): HA 3.747 3.747 4.639 -0.892 RESID 338 (W): CA 60.071 60.071 59.913 0.157 RESID 338 (W): CB 28.481 28.481 28.210 0.271 RESID 338 (W): H 7.595 7.595 7.745 -0.150 RESID 339 (D): HA 3.648 3.648 4.535 -0.887 RESID 339 (D): C 177.491 177.491 177.567 -0.076 RESID 339 (D): CA 56.197 56.197 56.197 0.000 RESID 339 (D): CB 41.702 41.702 39.924 1.778 RESID 340 (Y): N 120.786 120.786 122.579 -1.793 RESID 340 (Y): HA 3.851 3.851 4.199 -0.348 RESID 340 (Y): C 177.016 177.016 177.596 -0.580 RESID 340 (Y): CA 61.921 61.921 61.037 0.884 RESID 340 (Y): CB 39.202 39.202 38.584 0.618 RESID 340 (Y): H 7.929 7.929 7.346 0.583 RESID 341 (V): N 114.828 114.828 119.490 -4.662 RESID 341 (V): HA 2.982 2.982 3.660 -0.678 RESID 341 (V): C 176.795 176.795 176.962 -0.167 RESID 341 (V): CA 66.855 66.855 65.761 1.094 RESID 341 (V): CB 31.152 31.152 31.858 -0.706 RESID 341 (V): H 8.291 8.291 8.764 -0.473 RESID 342 (Y): N 119.177 119.177 119.882 -0.705 RESID 342 (Y): HA 3.617 3.617 3.910 -0.293 RESID 342 (Y): C 178.765 178.765 177.249 1.516 RESID 342 (Y): CA 62.960 62.960 61.773 1.187 RESID 342 (Y): CB 38.232 38.232 38.138 0.094 RESID 342 (Y): H 7.712 7.712 7.879 -0.167 RESID 343 (Q): N 118.873 118.873 119.220 -0.347 RESID 343 (Q): HA 3.833 3.833 4.038 -0.205 RESID 343 (Q): C 179.917 179.917 177.469 2.448 RESID 343 (Q): CA 58.821 58.821 58.497 0.324 RESID 343 (Q): CB 27.649 27.649 28.405 -0.756 RESID 343 (Q): H 8.076 8.076 7.779 0.297 RESID 344 (L): N 121.381 121.381 118.934 2.447 RESID 344 (L): HA 3.611 3.611 3.881 -0.270 RESID 344 (L): C 179.861 179.861 179.288 0.573 RESID 344 (L): CA 58.121 58.121 56.946 1.175 RESID 344 (L): CB 41.382 41.382 41.931 -0.548 RESID 344 (L): H 7.772 7.772 7.473 0.299 RESID 345 (L): N 116.801 116.801 118.009 -1.208 RESID 345 (L): HA 3.513 3.513 3.919 -0.406 RESID 345 (L): C 178.221 178.221 178.159 0.062 RESID 345 (L): CA 56.568 56.568 57.232 -0.664 RESID 345 (L): CB 41.431 41.431 41.279 0.152 RESID 345 (L): H 7.546 7.546 7.951 -0.405 RESID 346 (S): N 112.511 112.511 110.746 1.765 RESID 346 (S): HA 4.542 4.542 4.547 -0.005 RESID 346 (S): C 172.510 172.510 173.618 -1.108 RESID 346 (S): CA 58.891 58.891 59.207 -0.316 RESID 346 (S): CB 63.993 63.993 63.491 0.502 RESID 346 (S): H 7.277 7.277 7.426 -0.149 RESID 347 (D): N 122.234 122.234 120.441 1.793 RESID 347 (D): HA 4.969 4.969 4.905 0.064 RESID 347 (D): C 175.703 175.703 176.251 -0.548 RESID 347 (D): CA 52.761 52.761 52.869 -0.108 RESID 347 (D): CB 43.427 43.427 43.437 -0.010 RESID 347 (D): H 7.353 7.353 7.624 -0.271 RESID 348 (S): N 120.139 120.139 121.767 -1.628 RESID 348 (S): HA 4.371 4.371 4.322 0.049 RESID 348 (S): C 176.259 176.259 176.068 0.191 RESID 348 (S): CA 61.131 61.131 60.007 1.124 RESID 348 (S): CB 63.177 63.177 63.035 0.142 RESID 348 (S): H 8.691 8.691 8.848 -0.157 RESID 349 (R): N 122.716 122.716 122.915 -0.199 RESID 349 (R): HA 4.114 4.114 3.866 0.248 RESID 349 (R): C 178.154 178.154 177.805 0.349 RESID 349 (R): CA 58.531 58.531 58.967 -0.436 RESID 349 (R): CB 29.794 29.794 29.718 0.076 RESID 349 (R): H 8.586 8.586 7.731 0.855 RESID 350 (Y): N 116.201 116.201 116.832 -0.631 RESID 350 (Y): HA 4.883 4.883 4.645 0.238 RESID 350 (Y): C 177.029 177.029 176.156 0.873 RESID 350 (Y): CA 58.741 58.741 56.344 2.397 RESID 350 (Y): CB 37.642 37.642 36.178 1.464 RESID 350 (Y): H 8.291 8.291 7.378 0.913 RESID 351 (E): N 120.803 120.803 120.276 0.527 RESID 351 (E): HA 4.466 4.466 4.297 0.169 RESID 351 (E): C 176.324 176.324 177.095 -0.771 RESID 351 (E): CA 59.132 59.132 58.611 0.521 RESID 351 (E): CB 29.864 29.864 28.873 0.991 RESID 351 (E): H 7.513 7.513 7.758 -0.245 RESID 352 (N): N 114.531 114.531 115.739 -1.208 RESID 352 (N): HA 4.492 4.492 4.636 -0.144 RESID 352 (N): C 174.497 174.497 175.606 -1.109 RESID 352 (N): CA 54.122 54.122 53.614 0.508 RESID 352 (N): CB 36.935 36.935 39.099 -2.164 RESID 352 (N): H 8.649 8.649 8.195 0.454 RESID 353 (F): N 115.501 115.501 116.745 -1.244 RESID 353 (F): HA 4.751 4.751 4.665 0.086 RESID 353 (F): C 176.442 176.442 175.015 1.427 RESID 353 (F): CB 41.502 41.502 41.878 -0.376 RESID 353 (F): H 8.555 8.555 8.093 0.462 RESID 354 (I): N 120.734 120.734 117.864 2.870 RESID 354 (I): HA 5.059 5.059 5.008 0.051 RESID 354 (I): C 179.332 179.332 173.090 6.242 RESID 354 (I): CA 59.831 59.831 60.393 -0.562 RESID 354 (I): CB 40.623 40.623 42.032 -1.409 RESID 354 (I): H 8.428 8.428 8.834 -0.406 RESID 355 (R): N 121.187 121.187 123.041 -1.854 RESID 355 (R): HA 4.904 4.904 4.894 0.010 RESID 355 (R): C 175.152 175.152 174.216 0.936 RESID 355 (R): CA 54.529 54.529 54.477 0.052 RESID 355 (R): CB 33.599 33.599 33.876 -0.277 RESID 355 (R): H 8.671 8.671 8.923 -0.252 RESID 356 (W): N 122.024 122.024 123.432 -1.408 RESID 356 (W): HA 4.884 4.884 4.737 0.147 RESID 356 (W): C 176.642 176.642 176.595 0.047 RESID 356 (W): CA 57.960 57.960 57.894 0.066 RESID 356 (W): CB 30.634 30.634 29.715 0.919 RESID 356 (W): H 9.159 9.159 8.814 0.345 RESID 357 (E): N 125.331 125.331 124.820 0.511 RESID 357 (E): HA 4.681 4.681 4.474 0.207 RESID 357 (E): C 176.775 176.775 176.900 -0.125 RESID 357 (E): CA 56.990 56.990 58.036 -1.046 RESID 357 (E): CB 31.579 31.579 30.850 0.729 RESID 357 (E): H 9.504 9.504 8.753 0.751 RESID 358 (D): N 116.213 116.213 121.344 -5.131 RESID 358 (D): HA 4.771 4.771 5.034 -0.263 RESID 358 (D): C 176.167 176.167 175.262 0.905 RESID 358 (D): CA 53.541 53.541 53.673 -0.132 RESID 358 (D): CB 41.932 41.932 41.968 -0.036 RESID 358 (D): H 7.846 7.846 8.627 -0.781 RESID 359 (K): N 127.762 127.762 124.443 3.319 RESID 359 (K): HA 3.157 3.157 3.236 -0.079 RESID 359 (K): C 178.776 178.776 177.532 1.244 RESID 359 (K): CA 60.229 60.229 59.457 0.772 RESID 359 (K): CB 32.734 32.734 32.192 0.542 RESID 359 (K): H 9.216 9.216 8.577 0.639 RESID 360 (E): N 119.601 119.601 118.427 1.174 RESID 360 (E): HA 3.925 3.925 3.989 -0.064 RESID 360 (E): C 178.684 178.684 177.154 1.530 RESID 360 (E): CA 59.570 59.570 58.873 0.697 RESID 360 (E): CB 29.177 29.177 28.918 0.259 RESID 360 (E): H 8.340 8.340 8.643 -0.303 RESID 361 (S): N 113.301 113.301 113.755 -0.454 RESID 361 (S): HA 4.494 4.494 4.393 0.101 RESID 361 (S): C 172.357 172.357 174.408 -2.051 RESID 361 (S): CA 58.807 58.807 59.233 -0.427 RESID 361 (S): CB 63.768 63.768 63.366 0.402 RESID 361 (S): H 7.463 7.463 8.136 -0.673 RESID 362 (K): N 115.170 115.170 114.084 1.086 RESID 362 (K): HA 3.910 3.910 4.270 -0.360 RESID 362 (K): C 175.500 175.500 175.240 0.260 RESID 362 (K): CA 57.630 57.630 56.863 0.767 RESID 362 (K): CB 29.801 29.801 30.143 -0.342 RESID 362 (K): H 7.752 7.752 7.828 -0.076 RESID 363 (I): N 118.274 118.274 121.177 -2.903 RESID 363 (I): HA 5.375 5.375 5.065 0.310 RESID 363 (I): C 177.068 177.068 175.730 1.338 RESID 363 (I): CA 60.428 60.428 60.476 -0.048 RESID 363 (I): CB 40.206 40.206 37.874 2.332 RESID 363 (I): H 8.262 8.262 8.209 0.053 RESID 364 (F): N 128.285 128.285 126.670 1.615 RESID 364 (F): HA 5.566 5.566 5.236 0.330 RESID 364 (F): C 179.560 179.560 173.056 6.504 RESID 364 (F): CA 55.080 55.080 54.993 0.087 RESID 364 (F): CB 44.097 44.097 42.621 1.476 RESID 364 (F): H 9.936 9.936 9.255 0.681 RESID 365 (R): N 120.953 120.953 123.313 -2.360 RESID 365 (R): HA 5.484 5.484 4.578 0.906 RESID 365 (R): C 176.522 176.522 174.615 1.907 RESID 365 (R): CA 53.584 53.584 53.585 -0.001 RESID 365 (R): CB 36.439 36.439 33.556 2.883 RESID 365 (R): H 9.430 9.430 9.115 0.315 RESID 366 (I): N 125.455 125.455 127.808 -2.353 RESID 366 (I): HA 4.201 4.201 3.970 0.231 RESID 366 (I): C 173.923 173.923 174.675 -0.752 RESID 366 (I): CA 63.110 63.110 62.537 0.573 RESID 366 (I): CB 37.964 37.964 37.400 0.564 RESID 366 (I): H 8.639 8.639 8.048 0.591 RESID 367 (V): N 129.251 129.251 126.566 2.685 RESID 367 (V): HA 3.674 3.674 3.924 -0.250 RESID 367 (V): C 175.948 175.948 175.863 0.085 RESID 367 (V): CA 64.171 64.171 64.170 0.001 RESID 367 (V): CB 32.870 32.870 32.808 0.062 RESID 367 (V): H 7.839 7.839 8.338 -0.499 RESID 368 (D): N 114.991 114.991 119.276 -4.285 RESID 368 (D): HA 5.213 5.213 5.044 0.169 RESID 368 (D): CA 50.242 50.242 50.713 -0.471 RESID 368 (D): CB 42.169 42.169 41.463 0.706 RESID 368 (D): H 7.279 7.279 8.151 -0.872 RESID 369 (P): HA 3.794 3.794 4.383 -0.589 RESID 369 (P): C 178.037 178.037 178.304 -0.267 RESID 369 (P): CA 65.619 65.619 65.504 0.115 RESID 369 (P): CB 31.057 31.057 31.891 -0.834 RESID 370 (N): N 115.439 115.439 117.075 -1.636 RESID 370 (N): HA 4.596 4.596 4.588 0.008 RESID 370 (N): C 178.570 178.570 177.494 1.076 RESID 370 (N): CA 56.501 56.501 56.668 -0.167 RESID 370 (N): CB 38.012 38.012 38.219 -0.207 RESID 370 (N): H 8.121 8.121 8.316 -0.195 RESID 371 (G): N 111.317 111.317 108.910 2.407 RESID 371 (G): C 176.090 176.090 176.881 -0.791 RESID 371 (G): CA 47.932 47.932 47.047 0.885 RESID 371 (G): H 8.622 8.622 7.819 0.803 RESID 372 (L): N 122.892 122.892 123.546 -0.654 RESID 372 (L): HA 4.031 4.031 4.270 -0.239 RESID 372 (L): C 177.766 177.766 178.927 -1.161 RESID 372 (L): CA 57.830 57.830 57.956 -0.126 RESID 372 (L): CB 42.132 42.132 41.292 0.840 RESID 372 (L): H 8.881 8.881 8.819 0.062 RESID 373 (A): N 120.112 120.112 121.726 -1.614 RESID 373 (A): HA 4.458 4.458 4.095 0.363 RESID 373 (A): C 179.093 179.093 179.473 -0.380 RESID 373 (A): CA 55.451 55.451 55.458 -0.007 RESID 373 (A): CB 18.324 18.324 18.430 -0.106 RESID 373 (A): H 8.072 8.072 8.545 -0.473 RESID 374 (R): N 117.916 117.916 119.402 -1.486 RESID 374 (R): HA 4.093 4.093 4.046 0.047 RESID 374 (R): C 179.473 179.473 179.097 0.376 RESID 374 (R): CA 59.372 59.372 59.868 -0.496 RESID 374 (R): CB 30.114 30.114 30.305 -0.191 RESID 374 (R): H 7.769 7.769 8.175 -0.406 RESID 375 (L): N 121.489 121.489 119.985 1.504 RESID 375 (L): HA 4.007 4.007 4.080 -0.073 RESID 375 (L): C 180.049 180.049 179.682 0.367 RESID 375 (L): CA 58.390 58.390 57.998 0.392 RESID 375 (L): CB 41.552 41.552 41.850 -0.298 RESID 375 (L): H 7.903 7.903 8.530 -0.627 RESID 376 (W): N 121.466 121.466 121.461 0.005 RESID 376 (W): HA 4.089 4.089 3.429 0.660 RESID 376 (W): C 177.939 177.939 178.323 -0.384 RESID 376 (W): CA 60.022 60.022 60.475 -0.453 RESID 376 (W): CB 28.817 28.817 29.022 -0.205 RESID 376 (W): H 8.633 8.633 8.523 0.110 RESID 377 (G): N 105.142 105.142 106.292 -1.150 RESID 377 (G): C 176.128 176.128 175.832 0.296 RESID 377 (G): CA 48.035 48.035 46.693 1.343 RESID 377 (G): H 8.828 8.828 8.783 0.045 RESID 378 (N): N 120.327 120.327 121.543 -1.216 RESID 378 (N): HA 4.402 4.402 4.461 -0.059 RESID 378 (N): C 178.625 178.625 177.874 0.751 RESID 378 (N): CA 56.231 56.231 55.809 0.422 RESID 378 (N): CB 38.132 38.132 38.155 -0.023 RESID 378 (N): H 8.212 8.212 8.178 0.034 RESID 379 (H): N 121.871 121.871 119.978 1.893 RESID 379 (H): HA 4.205 4.205 4.274 -0.069 RESID 379 (H): C 176.086 176.086 176.193 -0.107 RESID 379 (H): CA 59.390 59.390 59.042 0.348 RESID 379 (H): CB 29.564 29.564 29.618 -0.054 RESID 379 (H): H 8.094 8.094 7.693 0.401 RESID 380 (K): N 115.181 115.181 116.471 -1.290 RESID 380 (K): HA 3.911 3.911 4.322 -0.411 RESID 380 (K): C 175.348 175.348 174.790 0.558 RESID 380 (K): CA 53.632 53.632 54.805 -1.173 RESID 380 (K): CB 30.742 30.742 31.527 -0.785 RESID 380 (K): H 7.482 7.482 7.449 0.033 RESID 381 (N): N 116.362 116.362 113.955 2.407 RESID 381 (N): HA 4.259 4.259 4.180 0.079 RESID 381 (N): C 174.400 174.400 174.455 -0.055 RESID 381 (N): CA 54.312 54.312 54.315 -0.003 RESID 381 (N): CB 37.272 37.272 37.756 -0.484 RESID 381 (N): H 7.753 7.753 7.879 -0.126 RESID 382 (R): N 117.723 117.723 119.865 -2.142 RESID 382 (R): HA 4.658 4.658 4.446 0.212 RESID 382 (R): C 176.209 176.209 176.811 -0.602 RESID 382 (R): CA 53.668 53.668 54.952 -1.284 RESID 382 (R): CB 32.212 32.212 30.306 1.906 RESID 382 (R): H 8.476 8.476 7.967 0.509 RESID 383 (T): N 114.109 114.109 115.262 -1.153 RESID 383 (T): HA 4.221 4.221 4.295 -0.074 RESID 383 (T): C 174.644 174.644 174.947 -0.303 RESID 383 (T): CA 62.187 62.187 63.406 -1.219 RESID 383 (T): CB 69.710 69.710 69.285 0.424 RESID 383 (T): H 8.333 8.333 8.543 -0.210 RESID 384 (N): N 118.768 118.768 119.601 -0.833 RESID 384 (N): HA 4.609 4.609 4.668 -0.059 RESID 384 (N): C 174.975 174.975 173.756 1.219 RESID 384 (N): CA 53.193 53.193 52.962 0.231 RESID 384 (N): CB 37.632 37.632 36.710 0.922 RESID 384 (N): H 8.521 8.521 8.420 0.101 RESID 385 (M): N 119.621 119.621 119.945 -0.324 RESID 385 (M): HA 4.566 4.566 4.769 -0.203 RESID 385 (M): C 175.078 175.078 175.104 -0.026 RESID 385 (M): CA 55.298 55.298 55.110 0.188 RESID 385 (M): CB 31.244 31.244 35.612 -4.368 RESID 385 (M): H 8.162 8.162 7.999 0.163 RESID 386 (T): N 113.114 113.114 119.152 -6.038 RESID 386 (T): HA 4.824 4.824 4.676 0.148 RESID 386 (T): C 175.549 175.549 174.058 1.491 RESID 386 (T): CA 59.060 59.060 60.893 -1.833 RESID 386 (T): CB 72.290 72.290 71.234 1.056 RESID 386 (T): H 7.031 7.031 8.046 -1.015 RESID 387 (Y): N 123.401 123.401 124.259 -0.858 RESID 387 (Y): HA 4.134 4.134 4.149 -0.015 RESID 387 (Y): C 177.304 177.304 177.069 0.235 RESID 387 (Y): CA 62.300 62.300 62.997 -0.697 RESID 387 (Y): CB 37.359 37.359 38.622 -1.263 RESID 387 (Y): H 9.691 9.691 9.124 0.567 RESID 388 (E): N 120.999 120.999 116.889 4.110 RESID 388 (E): HA 3.823 3.823 4.148 -0.325 RESID 388 (E): C 179.213 179.213 178.445 0.768 RESID 388 (E): CA 60.477 60.477 59.361 1.116 RESID 388 (E): CB 28.895 28.895 29.072 -0.177 RESID 388 (E): H 8.838 8.838 9.037 -0.199 RESID 389 (K): N 118.962 118.962 116.511 2.451 RESID 389 (K): HA 3.939 3.939 4.201 -0.262 RESID 389 (K): C 178.797 178.797 178.151 0.646 RESID 389 (K): CA 60.065 60.065 58.188 1.877 RESID 389 (K): CB 33.378 33.378 32.831 0.547 RESID 389 (K): H 7.506 7.506 7.842 -0.336 RESID 390 (M): N 120.087 120.087 119.587 0.500 RESID 390 (M): HA 3.869 3.869 4.353 -0.484 RESID 390 (M): C 178.146 178.146 177.380 0.766 RESID 390 (M): CA 59.776 59.776 57.072 2.704 RESID 390 (M): CB 33.462 33.462 32.893 0.569 RESID 390 (M): H 8.051 8.051 7.833 0.218 RESID 391 (S): N 114.537 114.537 115.782 -1.245 RESID 391 (S): HA 3.786 3.786 3.798 -0.012 RESID 391 (S): C 176.380 176.380 176.273 0.107 RESID 391 (S): CA 61.600 61.600 60.836 0.764 RESID 391 (S): CB 62.251 62.251 62.645 -0.394 RESID 391 (S): H 8.853 8.853 8.640 0.213 RESID 392 (R): N 122.214 122.214 121.987 0.227 RESID 392 (R): HA 3.928 3.928 3.946 -0.018 RESID 392 (R): C 178.732 178.732 177.758 0.974 RESID 392 (R): CA 59.490 59.490 59.329 0.161 RESID 392 (R): CB 30.207 30.207 29.966 0.241 RESID 392 (R): H 7.471 7.471 7.961 -0.490 RESID 393 (A): N 121.091 121.091 120.819 0.272 RESID 393 (A): HA 4.162 4.162 4.148 0.014 RESID 393 (A): C 179.699 179.699 178.710 0.989 RESID 393 (A): CA 54.722 54.722 54.286 0.436 RESID 393 (A): CB 18.154 18.154 18.432 -0.278 RESID 393 (A): H 7.376 7.376 7.283 0.093 RESID 394 (L): N 117.568 117.568 118.504 -0.936 RESID 394 (L): HA 3.777 3.777 3.050 0.727 RESID 394 (L): C 178.085 178.085 178.016 0.069 RESID 394 (L): CA 58.075 58.075 56.567 1.508 RESID 394 (L): CB 41.052 41.052 40.931 0.121 RESID 394 (L): H 7.853 7.853 6.848 1.005 RESID 395 (R): N 116.111 116.111 118.726 -2.615 RESID 395 (R): HA 3.529 3.529 3.709 -0.180 RESID 395 (R): C 179.519 179.519 178.331 1.188 RESID 395 (R): CA 59.133 59.133 58.840 0.293 RESID 395 (R): CB 30.004 30.004 29.329 0.675 RESID 395 (R): H 7.521 7.521 8.116 -0.595 RESID 396 (H): N 118.081 118.081 116.669 1.412 RESID 396 (H): HA 4.436 4.436 4.418 0.018 RESID 396 (H): C 177.826 177.826 177.958 -0.132 RESID 396 (H): CA 59.063 59.063 59.425 -0.362 RESID 396 (H): CB 30.154 30.154 29.862 0.292 RESID 396 (H): H 7.241 7.241 7.518 -0.277 RESID 397 (Y): N 116.301 116.301 119.088 -2.787 RESID 397 (Y): HA 4.128 4.128 4.238 -0.110 RESID 397 (Y): C 179.075 179.075 178.124 0.951 RESID 397 (Y): CA 61.525 61.525 59.274 2.251 RESID 397 (Y): CB 37.522 37.522 36.548 0.974 RESID 397 (Y): H 7.532 7.532 7.462 0.070 RESID 398 (Y): N 121.389 121.389 117.195 4.194 RESID 398 (Y): HA 5.474 5.474 4.706 0.768 RESID 398 (Y): C 172.285 172.285 177.982 -5.697 RESID 398 (Y): CA 57.651 57.651 58.727 -1.076 RESID 398 (Y): CB 37.055 37.055 37.488 -0.433 RESID 398 (Y): H 8.061 8.061 7.547 0.514 RESID 399 (K): N 121.098 121.098 118.246 2.852 RESID 399 (K): HA 4.125 4.125 4.304 -0.179 RESID 399 (K): C 178.122 178.122 178.180 -0.058 RESID 399 (K): CA 58.801 58.801 56.501 2.300 RESID 399 (K): CB 32.242 32.242 32.436 -0.194 RESID 399 (K): H 7.799 7.799 7.720 0.079 RESID 400 (L): N 116.117 116.117 118.365 -2.248 RESID 400 (L): HA 4.312 4.312 4.328 -0.016 RESID 400 (L): C 175.903 175.903 176.140 -0.237 RESID 400 (L): CA 54.642 54.642 55.383 -0.741 RESID 400 (L): CB 42.796 42.796 42.064 0.732 RESID 400 (L): H 7.257 7.257 8.464 -1.207 RESID 401 (N): N 115.181 115.181 112.752 2.429 RESID 401 (N): HA 4.368 4.368 4.365 0.003 RESID 401 (N): C 173.597 173.597 175.623 -2.026 RESID 401 (N): CA 54.622 54.622 54.269 0.353 RESID 401 (N): CB 37.252 37.252 35.917 1.335 RESID 401 (N): H 8.061 8.061 8.364 -0.303 RESID 402 (I): N 114.031 114.031 117.161 -3.130 RESID 402 (I): HA 4.128 4.128 3.926 0.202 RESID 402 (I): C 176.467 176.467 175.387 1.080 RESID 402 (I): CA 63.720 63.720 64.097 -0.377 RESID 402 (I): CB 40.491 40.491 39.046 1.445 RESID 402 (I): H 8.104 8.104 8.252 -0.148 RESID 403 (I): N 116.973 116.973 117.206 -0.233 RESID 403 (I): HA 5.014 5.014 5.114 -0.100 RESID 403 (I): C 174.039 174.039 173.888 0.151 RESID 403 (I): CA 59.357 59.357 59.632 -0.275 RESID 403 (I): CB 43.362 43.362 41.603 1.759 RESID 403 (I): H 7.099 7.099 7.396 -0.297 RESID 404 (R): N 123.639 123.639 124.252 -0.613 RESID 404 (R): HA 4.771 4.771 4.762 0.009 RESID 404 (R): C 174.917 174.917 174.363 0.554 RESID 404 (R): CA 54.261 54.261 54.103 0.158 RESID 404 (R): CB 34.689 34.689 33.313 1.376 RESID 404 (R): H 8.983 8.983 8.565 0.418 RESID 405 (K): N 125.665 125.665 123.084 2.581 RESID 405 (K): HA 4.071 4.071 4.465 -0.394 RESID 405 (K): C 176.525 176.525 176.714 -0.189 RESID 405 (K): CA 56.470 56.470 56.898 -0.428 RESID 405 (K): CB 32.649 32.649 32.995 -0.346 RESID 405 (K): H 8.263 8.263 8.508 -0.245 RESID 406 (E): N 128.072 128.072 124.141 3.931 RESID 406 (E): HA 4.432 4.432 4.541 -0.109 RESID 406 (E): CA 53.747 53.747 54.414 -0.667 RESID 406 (E): CB 29.914 29.914 29.436 0.477 RESID 406 (E): H 8.024 8.024 8.892 -0.868 RESID 407 (P): HA 4.282 4.282 4.258 0.024 RESID 407 (P): C 177.719 177.719 177.589 0.130 RESID 407 (P): CA 63.407 63.407 64.357 -0.950 RESID 407 (P): CB 32.184 32.184 31.277 0.907 RESID 408 (G): N 109.716 109.716 112.653 -2.937 RESID 408 (G): C 174.053 174.053 174.238 -0.185 RESID 408 (G): CA 45.519 45.519 44.774 0.745 RESID 408 (G): H 8.531 8.531 8.612 -0.081 RESID 409 (Q): N 116.964 116.964 119.816 -2.852 RESID 409 (Q): HA 4.488 4.488 4.699 -0.211 RESID 409 (Q): C 175.390 175.390 175.332 0.058 RESID 409 (Q): CA 54.359 54.359 54.267 0.092 RESID 409 (Q): CB 31.202 31.202 30.396 0.805 RESID 409 (Q): H 7.559 7.559 7.811 -0.252 RESID 410 (R): N 120.457 120.457 120.172 0.285 RESID 410 (R): HA 4.262 4.262 4.224 0.038 RESID 410 (R): C 176.270 176.270 177.452 -1.182 RESID 410 (R): CA 56.821 56.821 57.336 -0.515 RESID 410 (R): CB 31.502 31.502 29.636 1.866 RESID 410 (R): H 8.251 8.251 8.523 -0.272 RESID 411 (L): N 119.348 119.348 120.585 -1.237 RESID 411 (L): HA 4.023 4.023 4.351 -0.328 RESID 411 (L): C 173.279 173.279 175.223 -1.944 RESID 411 (L): CA 55.030 55.030 53.638 1.392 RESID 411 (L): CB 40.335 40.335 40.788 -0.453 RESID 411 (L): H 8.435 8.435 8.189 0.246 RESID 412 (L): N 119.070 119.070 121.496 -2.426 RESID 412 (L): HA 5.013 5.013 4.338 0.675 RESID 412 (L): C 175.361 175.361 175.665 -0.304 RESID 412 (L): CA 53.212 53.212 53.979 -0.767 RESID 412 (L): CB 45.471 45.471 41.408 4.062 RESID 412 (L): H 6.751 6.751 7.409 -0.658 RESID 413 (F): N 122.184 122.184 124.583 -2.399 RESID 413 (F): HA 4.865 4.865 5.333 -0.468 RESID 413 (F): C 172.849 172.849 174.496 -1.647 RESID 413 (F): CA 55.921 55.921 54.525 1.396 RESID 413 (F): CB 44.569 44.569 42.666 1.903 RESID 413 (F): H 8.661 8.661 8.921 -0.260 RESID 414 (R): N 119.461 119.461 119.854 -0.393 RESID 414 (R): HA 5.581 5.581 5.376 0.205 RESID 414 (R): C 177.641 177.641 174.937 2.704 RESID 414 (R): CA 54.239 54.239 55.208 -0.969 RESID 414 (R): CB 36.198 36.198 34.125 2.073 RESID 414 (R): H 9.098 9.098 8.962 0.136 RESID 415 (F): N 124.274 124.274 128.131 -3.857 RESID 415 (F): HA 5.027 5.027 5.016 0.011 RESID 415 (F): C 176.117 176.117 176.299 -0.182 RESID 415 (F): CA 59.657 59.657 59.450 0.207 RESID 415 (F): CB 40.819 40.819 38.795 2.024 RESID 415 (F): H 8.928 8.928 9.471 -0.543 RESID 416 (M): N 121.081 121.081 122.966 -1.885 RESID 416 (M): HA 4.656 4.656 4.358 0.298 RESID 416 (M): C 176.444 176.444 176.695 -0.251 RESID 416 (M): CA 54.681 54.681 56.296 -1.615 RESID 416 (M): CB 31.698 31.698 32.428 -0.730 RESID 416 (M): H 8.676 8.676 8.835 -0.159 RESID 417 (K): N 117.772 117.772 113.790 3.982 RESID 417 (K): HA 4.899 4.899 4.643 0.256 RESID 417 (K): C 175.621 175.621 175.058 0.563 RESID 417 (K): CA 54.522 54.522 54.661 -0.139 RESID 417 (K): CB 37.905 37.905 35.573 2.332 RESID 417 (K): H 7.624 7.624 7.402 0.222 RESID 418 (T): N 112.426 112.426 111.380 1.046 RESID 418 (T): HA 4.372 4.372 4.434 -0.062 RESID 418 (T): CA 59.786 59.786 58.742 1.044 RESID 418 (T): CB 68.040 68.040 68.586 -0.546 RESID 418 (T): H 8.787 8.787 9.275 -0.488 RESID 419 (P): HA 3.654 3.654 3.424 0.230 RESID 419 (P): C 177.412 177.412 178.510 -1.098 RESID 419 (P): CA 65.712 65.712 66.716 -1.004 RESID 419 (P): CB 31.762 31.762 31.836 -0.074 RESID 420 (D): N 114.221 114.221 113.365 0.856 RESID 420 (D): HA 4.224 4.224 4.375 -0.151 RESID 420 (D): C 178.341 178.341 176.803 1.538 RESID 420 (D): CA 56.657 56.657 56.016 0.641 RESID 420 (D): CB 40.642 40.642 40.734 -0.092 RESID 420 (D): H 7.958 7.958 8.386 -0.428 RESID 421 (E): N 119.443 119.443 117.207 2.236 RESID 421 (E): HA 4.006 4.006 4.057 -0.051 RESID 421 (E): C 179.238 179.238 178.965 0.273 RESID 421 (E): CA 58.458 58.458 58.201 0.257 RESID 421 (E): CB 30.774 30.774 29.877 0.897 RESID 421 (E): H 7.628 7.628 7.592 0.036 RESID 422 (I): N 120.617 120.617 120.575 0.042 RESID 422 (I): HA 3.589 3.589 3.542 0.047 RESID 422 (I): C 178.124 178.124 176.689 1.435 RESID 422 (I): CA 63.878 63.878 64.437 -0.559 RESID 422 (I): CB 38.142 38.142 37.590 0.552 RESID 422 (I): H 7.896 7.896 7.663 0.233 RESID 423 (M): N 117.857 117.857 115.958 1.899 RESID 423 (M): HA 4.365 4.365 4.250 0.115 RESID 423 (M): C 177.009 177.009 176.701 0.308 RESID 423 (M): CA 56.527 56.527 56.849 -0.322 RESID 423 (M): CB 32.617 32.617 31.938 0.679 RESID 423 (M): H 8.161 8.161 7.824 0.337 RESID 424 (S): N 114.591 114.591 114.421 0.170 RESID 424 (S): HA 4.406 4.406 4.332 0.074 RESID 424 (S): C 175.262 175.262 174.951 0.311 RESID 424 (S): CA 59.482 59.482 58.255 1.227 RESID 424 (S): CB 63.466 63.466 62.822 0.644 RESID 424 (S): H 7.744 7.744 7.405 0.339 RESID 425 (G): N 109.590 109.590 108.070 1.520 RESID 425 (G): C 174.197 174.197 175.622 -1.425 RESID 425 (G): CA 45.122 45.122 44.906 0.216 RESID 425 (G): H 7.970 7.970 7.380 0.590 RESID 426 (R): N 119.792 119.792 119.874 -0.082 RESID 426 (R): HA 4.567 4.567 4.435 0.132 RESID 426 (R): C 177.866 177.866 178.030 -0.164 RESID 426 (R): CA 55.757 55.757 56.913 -1.156 RESID 426 (R): CB 30.059 30.059 30.403 -0.344 RESID 426 (R): H 8.144 8.144 7.749 0.395 RESID 427 (T): N 114.770 114.770 112.531 2.239 RESID 427 (T): HA 4.221 4.221 4.172 0.049 RESID 427 (T): C 175.449 175.449 175.568 -0.119 RESID 427 (T): CA 63.411 63.411 65.929 -2.518 RESID 427 (T): CB 69.080 69.080 68.385 0.695 RESID 427 (T): H 8.427 8.427 7.827 0.600 RESID 428 (D): N 122.017 122.017 121.569 0.448 RESID 428 (D): HA 4.404 4.404 4.354 0.050 RESID 428 (D): C 178.042 178.042 178.131 -0.089 RESID 428 (D): CA 56.438 56.438 57.040 -0.602 RESID 428 (D): CB 40.012 40.012 40.399 -0.387 RESID 428 (D): H 8.659 8.659 8.100 0.559 RESID 429 (R): N 120.083 120.083 120.326 -0.243 RESID 429 (R): HA 4.190 4.190 4.077 0.113 RESID 429 (R): C 178.236 178.236 178.424 -0.188 RESID 429 (R): CA 58.307 58.307 58.835 -0.528 RESID 429 (R): CB 30.073 30.073 30.038 0.035 RESID 429 (R): H 8.011 8.011 7.529 0.482 RESID 430 (L): N 119.784 119.784 120.259 -0.475 RESID 430 (L): HA 4.048 4.048 4.124 -0.076 RESID 430 (L): C 178.209 178.209 179.068 -0.859 RESID 430 (L): CA 57.535 57.535 57.752 -0.217 RESID 430 (L): CB 42.218 42.218 40.693 1.526 RESID 430 (L): H 7.667 7.667 7.742 -0.075 RESID 431 (E): N 119.434 119.434 117.114 2.320 RESID 431 (E): HA 3.962 3.962 4.028 -0.066 RESID 431 (E): C 178.773 178.773 178.866 -0.093 RESID 431 (E): CA 59.470 59.470 59.617 -0.147 RESID 431 (E): CB 29.667 29.667 29.432 0.235 RESID 431 (E): H 8.339 8.339 8.816 -0.477 RESID 432 (H): N 118.026 118.026 118.104 -0.078 RESID 432 (H): HA 4.463 4.463 4.459 0.004 RESID 432 (H): C 177.322 177.322 177.163 0.159 RESID 432 (H): CA 58.432 58.432 58.682 -0.250 RESID 432 (H): CB 29.237 29.237 30.647 -1.410 RESID 432 (H): H 7.995 7.995 7.456 0.539 RESID 433 (L): N 120.785 120.785 120.977 -0.192 RESID 433 (L): HA 3.971 3.971 4.240 -0.269 RESID 433 (L): C 179.014 179.014 178.839 0.175 RESID 433 (L): CA 57.570 57.570 57.322 0.248 RESID 433 (L): CB 41.606 41.606 41.349 0.257 RESID 433 (L): H 8.077 8.077 8.530 -0.453 RESID 434 (E): N 119.107 119.107 118.018 1.089 RESID 434 (E): HA 4.025 4.025 3.989 0.036 RESID 434 (E): C 178.187 178.187 178.775 -0.588 RESID 434 (E): CA 60.221 60.221 59.661 0.560 RESID 434 (E): CB 30.104 30.104 29.578 0.526 RESID 434 (E): H 8.443 8.443 8.923 -0.480 RESID 435 (S): N 114.129 114.129 113.882 0.247 RESID 435 (S): HA 4.204 4.204 4.182 0.022 RESID 435 (S): C 175.924 175.924 175.811 0.113 RESID 435 (S): CA 61.303 61.303 60.655 0.648 RESID 435 (S): CB 63.070 63.070 62.792 0.278 RESID 435 (S): H 8.041 8.041 7.852 0.189 RESID 436 (Q): N 120.201 120.201 120.474 -0.273 RESID 436 (Q): HA 4.124 4.124 4.122 0.002 RESID 436 (Q): C 178.242 178.242 178.182 0.060 RESID 436 (Q): CA 58.242 58.242 58.067 0.175 RESID 436 (Q): CB 29.001 29.001 29.291 -0.290 RESID 436 (Q): H 7.823 7.823 7.712 0.111 RESID 437 (V): N 117.503 117.503 120.061 -2.558 RESID 437 (V): HA 3.955 3.955 3.997 -0.042 RESID 437 (V): C 177.462 177.462 176.639 0.823 RESID 437 (V): CA 64.414 64.414 65.356 -0.942 RESID 437 (V): CB 32.192 32.192 32.032 0.160 RESID 437 (V): H 7.711 7.711 8.467 -0.756 RESID 438 (L): HA 4.072 4.072 4.137 -0.065 RESID 438 (L): C 177.614 177.614 176.937 0.677 RESID 438 (L): CA 56.521 56.521 55.746 0.775 RESID 438 (L): CB 42.149 42.149 41.346 0.803 RESID 439 (D): N 118.500 118.500 117.837 0.663 RESID 439 (D): HA 4.685 4.685 4.628 0.057 RESID 439 (D): C 176.372 176.372 177.228 -0.856 RESID 439 (D): CA 54.653 54.653 54.438 0.215 RESID 439 (D): CB 41.425 41.425 42.023 -0.598 RESID 439 (D): H 7.872 7.872 7.860 0.012 RESID 440 (E): N 120.701 120.701 118.541 2.160 RESID 440 (E): HA 4.188 4.188 4.020 0.168 RESID 440 (E): C 176.739 176.739 176.927 -0.188 RESID 440 (E): CA 57.310 57.310 58.646 -1.336 RESID 440 (E): CB 30.091 30.091 30.074 0.017 RESID 440 (E): H 7.929 7.929 8.094 -0.165 RESID 441 (Q): N 120.829 120.829 117.540 3.289 RESID 441 (Q): HA 4.341 4.341 4.349 -0.008 RESID 441 (Q): C 176.214 176.214 175.683 0.531 RESID 441 (Q): CA 56.103 56.103 54.487 1.616 RESID 441 (Q): CB 29.607 29.607 29.627 -0.020 RESID 441 (Q): H 8.434 8.434 7.959 0.475 RESID 442 (T): N 114.861 114.861 114.040 0.821 RESID 442 (T): HA 4.258 4.258 4.195 0.063 RESID 442 (T): C 174.095 174.095 175.476 -1.381 RESID 442 (T): CA 62.140 62.140 61.925 0.215 RESID 442 (T): CB 69.870 69.870 69.132 0.739 RESID 442 (T): H 8.038 8.038 8.263 -0.225 RESID 443 (Y): N 122.709 122.709 119.252 3.457 RESID 443 (Y): HA 4.552 4.552 4.583 -0.031 RESID 443 (Y): C 175.303 175.303 174.965 0.338 RESID 443 (Y): CA 57.921 57.921 56.250 1.671 RESID 443 (Y): CB 38.982 38.982 36.309 2.673 RESID 443 (Y): H 8.171 8.171 8.615 -0.444 RESID 444 (Q): N 122.768 122.768 117.302 5.466 RESID 444 (Q): HA 4.284 4.284 3.868 0.416 RESID 444 (Q): C 175.372 175.372 174.715 0.657 RESID 444 (Q): CA 55.543 55.543 56.414 -0.871 RESID 444 (Q): CB 29.894 29.894 27.282 2.612 RESID 444 (Q): H 8.202 8.202 8.009 0.193 RESID 445 (E): N 122.370 122.370 119.541 2.829 RESID 445 (E): HA 4.225 4.225 3.621 0.604 RESID 445 (E): C 176.058 176.058 176.063 -0.005 RESID 445 (E): CA 56.612 56.612 57.320 -0.708 RESID 445 (E): CB 30.517 30.517 29.654 0.863 RESID 445 (E): H 8.371 8.371 7.772 0.599 RESID 446 (D): N 121.090 121.090 125.543 -4.453 RESID 446 (D): HA 4.595 4.595 4.729 -0.134 RESID 446 (D): C 175.872 175.872 175.780 0.092 RESID 446 (D): CA 54.382 54.382 53.728 0.654 RESID 446 (D): CB 41.402 41.402 41.257 0.145 RESID 446 (D): H 8.336 8.336 8.372 -0.036 RESID 447 (E): N 121.977 121.977 121.132 0.845 RESID 447 (E): HA 4.575 4.575 4.700 -0.125 RESID 447 (E): CA 54.442 54.442 53.715 0.727 RESID 447 (E): CB 30.254 30.254 29.343 0.911 RESID 447 (E): H 8.194 8.194 8.052 0.142 RESID 448 (P): HA 4.461 4.461 4.318 0.143 RESID 448 (P): C 177.160 177.160 176.661 0.499 RESID 448 (P): CA 63.371 63.371 63.191 0.180 RESID 448 (P): CB 32.302 32.302 32.118 0.184 RESID 449 (T): N 114.788 114.788 113.594 1.194 RESID 449 (T): HA 4.292 4.292 3.995 0.297 RESID 449 (T): C 174.664 174.664 174.172 0.492 RESID 449 (T): CA 62.117 62.117 62.925 -0.807 RESID 449 (T): CB 69.861 69.861 68.843 1.018 RESID 449 (T): H 8.235 8.235 8.056 0.179 RESID 450 (I): N 123.074 123.074 118.874 4.200 RESID 450 (I): HA 4.169 4.169 3.733 0.436 RESID 450 (I): C 175.683 175.683 174.626 1.057 RESID 450 (I): CA 60.987 60.987 61.654 -0.667 RESID 450 (I): CB 38.983 38.983 37.239 1.744 RESID 450 (I): H 8.043 8.043 8.155 -0.112 RESID 451 (A): N 128.011 128.011 128.525 -0.514 RESID 451 (A): HA 4.332 4.332 4.539 -0.207 RESID 451 (A): C 177.333 177.333 176.254 1.079 RESID 451 (A): CA 52.364 52.364 52.080 0.284 RESID 451 (A): CB 19.534 19.534 19.613 -0.078 RESID 451 (A): H 8.277 8.277 8.221 0.056 RESID 452 (S): N 116.575 116.575 112.974 3.601 RESID 452 (S): HA 4.672 4.672 4.558 0.114 RESID 452 (S): CA 56.230 56.230 56.948 -0.718 RESID 452 (S): CB 63.460 63.460 63.744 -0.284 RESID 452 (S): H 8.161 8.161 7.523 0.638 RESID 453 (P): HA 4.395 4.395 3.831 0.564 RESID 453 (P): C 176.993 176.993 176.213 0.780 RESID 453 (P): CA 63.303 63.303 62.819 0.484 RESID 453 (P): CB 32.149 32.149 30.502 1.647 RESID 454 (V): N 119.733 119.733 119.057 0.676 RESID 454 (V): HA 4.010 4.010 3.749 0.261 RESID 454 (V): CA 62.674 62.674 64.456 -1.782 RESID 454 (V): CB 32.669 32.669 31.822 0.847 RESID 454 (V): H 8.058 8.058 7.592 0.466 RESID 455 (G): N 111.901 111.901 104.587 7.314 RESID 455 (G): CA 45.152 45.152 44.403 0.749 RESID 455 (G): H 8.255 8.255 7.601 0.654 RESID 456 (W): N 122.405 122.405 120.350 2.055 RESID 456 (W): HA 4.929 4.929 5.306 -0.377 RESID 456 (W): CA 55.029 55.029 52.859 2.170 RESID 456 (W): CB 29.383 29.383 29.557 -0.174 RESID 456 (W): H 7.906 7.906 6.991 0.915 RESID 457 (P): HA 4.429 4.429 4.409 0.020 RESID 457 (P): C 175.951 175.951 176.781 -0.830 RESID 457 (P): CA 63.558 63.558 62.800 0.758 RESID 457 (P): CB 31.932 31.932 32.336 -0.404 N HA C CA CB H RESID 336 (L): 5.475 ----- ----- ----- -1.867 0.015 RESID 337 (L): ----- -0.653 ----- 0.866 -1.910 ----- RESID 338 (W): -4.529 -0.892 ----- 0.157 0.271 -0.150 RESID 339 (D): ----- -0.887 -0.076 0.000 1.778 ----- RESID 340 (Y): -1.793 -0.348 -0.580 0.884 0.618 0.583 RESID 341 (V): -4.662 -0.678 -0.167 1.094 -0.706 -0.473 RESID 342 (Y): -0.705 -0.293 1.516 1.187 0.094 -0.167 RESID 343 (Q): -0.347 -0.205 2.448 0.324 -0.756 0.297 RESID 344 (L): 2.447 -0.270 0.573 1.175 -0.548 0.299 RESID 345 (L): -1.208 -0.406 0.062 -0.664 0.152 -0.405 RESID 346 (S): 1.765 -0.005 -1.108 -0.316 0.502 -0.149 RESID 347 (D): 1.793 0.064 -0.548 -0.108 -0.010 -0.271 RESID 348 (S): -1.628 0.049 0.191 1.124 0.142 -0.157 RESID 349 (R): -0.199 0.248 0.349 -0.436 0.076 0.855 RESID 350 (Y): -0.631 0.238 0.873 2.397 1.464 0.913 RESID 351 (E): 0.527 0.169 -0.771 0.521 0.991 -0.245 RESID 352 (N): -1.208 -0.144 -1.109 0.508 -2.164 0.454 RESID 353 (F): -1.244 0.086 1.427 ----- -0.376 0.462 RESID 354 (I): 2.870 0.051 6.242 -0.562 -1.409 -0.406 RESID 355 (R): -1.854 0.010 0.936 0.052 -0.277 -0.252 RESID 356 (W): -1.408 0.147 0.047 0.066 0.919 0.345 RESID 357 (E): 0.511 0.207 -0.125 -1.046 0.729 0.751 RESID 358 (D): -5.131 -0.263 0.905 -0.132 -0.036 -0.781 RESID 359 (K): 3.319 -0.079 1.244 0.772 0.542 0.639 RESID 360 (E): 1.174 -0.064 1.530 0.697 0.259 -0.303 RESID 361 (S): -0.454 0.101 -2.051 -0.427 0.402 -0.673 RESID 362 (K): 1.086 -0.360 0.260 0.767 -0.342 -0.076 RESID 363 (I): -2.903 0.310 1.338 -0.048 2.332 0.053 RESID 364 (F): 1.615 0.330 6.504 0.087 1.476 0.681 RESID 365 (R): -2.360 0.906 1.907 -0.001 2.883 0.315 RESID 366 (I): -2.353 0.231 -0.752 0.573 0.564 0.591 RESID 367 (V): 2.685 -0.250 0.085 0.001 0.062 -0.499 RESID 368 (D): -4.285 0.169 ----- -0.471 0.706 -0.872 RESID 369 (P): ----- -0.589 -0.267 0.115 -0.834 ----- RESID 370 (N): -1.636 0.008 1.076 -0.167 -0.207 -0.195 RESID 371 (G): 2.407 ----- -0.791 0.885 ----- 0.803 RESID 372 (L): -0.654 -0.239 -1.161 -0.126 0.840 0.062 RESID 373 (A): -1.614 0.363 -0.380 -0.007 -0.106 -0.473 RESID 374 (R): -1.486 0.047 0.376 -0.496 -0.191 -0.406 RESID 375 (L): 1.504 -0.073 0.367 0.392 -0.298 -0.627 RESID 376 (W): 0.005 0.660 -0.384 -0.453 -0.205 0.110 RESID 377 (G): -1.150 ----- 0.296 1.343 ----- 0.045 RESID 378 (N): -1.216 -0.059 0.751 0.422 -0.023 0.034 RESID 379 (H): 1.893 -0.069 -0.107 0.348 -0.054 0.401 RESID 380 (K): -1.290 -0.411 0.558 -1.173 -0.785 0.033 RESID 381 (N): 2.407 0.079 -0.055 -0.003 -0.484 -0.126 RESID 382 (R): -2.142 0.212 -0.602 -1.284 1.906 0.509 RESID 383 (T): -1.153 -0.074 -0.303 -1.219 0.424 -0.210 RESID 384 (N): -0.833 -0.059 1.219 0.231 0.922 0.101 RESID 385 (M): -0.324 -0.203 -0.026 0.188 -4.368 0.163 RESID 386 (T): -6.038 0.148 1.491 -1.833 1.056 -1.015 RESID 387 (Y): -0.858 -0.015 0.235 -0.697 -1.263 0.567 RESID 388 (E): 4.110 -0.325 0.768 1.116 -0.177 -0.199 RESID 389 (K): 2.451 -0.262 0.646 1.877 0.547 -0.336 RESID 390 (M): 0.500 -0.484 0.766 2.704 0.569 0.218 RESID 391 (S): -1.245 -0.012 0.107 0.764 -0.394 0.213 RESID 392 (R): 0.227 -0.018 0.974 0.161 0.241 -0.490 RESID 393 (A): 0.272 0.014 0.989 0.436 -0.278 0.093 RESID 394 (L): -0.936 0.727 0.069 1.508 0.121 1.005 RESID 395 (R): -2.615 -0.180 1.188 0.293 0.675 -0.595 RESID 396 (H): 1.412 0.018 -0.132 -0.362 0.292 -0.277 RESID 397 (Y): -2.787 -0.110 0.951 2.251 0.974 0.070 RESID 398 (Y): 4.194 0.768 -5.697 -1.076 -0.433 0.514 RESID 399 (K): 2.852 -0.179 -0.058 2.300 -0.194 0.079 RESID 400 (L): -2.248 -0.016 -0.237 -0.741 0.732 -1.207 RESID 401 (N): 2.429 0.003 -2.026 0.353 1.335 -0.303 RESID 402 (I): -3.130 0.202 1.080 -0.377 1.445 -0.148 RESID 403 (I): -0.233 -0.100 0.151 -0.275 1.759 -0.297 RESID 404 (R): -0.613 0.009 0.554 0.158 1.376 0.418 RESID 405 (K): 2.581 -0.394 -0.189 -0.428 -0.346 -0.245 RESID 406 (E): 3.931 -0.109 ----- -0.667 0.477 -0.868 RESID 407 (P): ----- 0.024 0.130 -0.950 0.907 ----- RESID 408 (G): -2.937 ----- -0.185 0.745 ----- -0.081 RESID 409 (Q): -2.852 -0.211 0.058 0.092 0.805 -0.252 RESID 410 (R): 0.285 0.038 -1.182 -0.515 1.866 -0.272 RESID 411 (L): -1.237 -0.328 -1.944 1.392 -0.453 0.246 RESID 412 (L): -2.426 0.675 -0.304 -0.767 4.062 -0.658 RESID 413 (F): -2.399 -0.468 -1.647 1.396 1.903 -0.260 RESID 414 (R): -0.393 0.205 2.704 -0.969 2.073 0.136 RESID 415 (F): -3.857 0.011 -0.182 0.207 2.024 -0.543 RESID 416 (M): -1.885 0.298 -0.251 -1.615 -0.730 -0.159 RESID 417 (K): 3.982 0.256 0.563 -0.139 2.332 0.222 RESID 418 (T): 1.046 -0.062 ----- 1.044 -0.546 -0.488 RESID 419 (P): ----- 0.230 -1.098 -1.004 -0.074 ----- RESID 420 (D): 0.856 -0.151 1.538 0.641 -0.092 -0.428 RESID 421 (E): 2.236 -0.051 0.273 0.257 0.897 0.036 RESID 422 (I): 0.042 0.047 1.435 -0.559 0.552 0.233 RESID 423 (M): 1.899 0.115 0.308 -0.322 0.679 0.337 RESID 424 (S): 0.170 0.074 0.311 1.227 0.644 0.339 RESID 425 (G): 1.520 ----- -1.425 0.216 ----- 0.590 RESID 426 (R): -0.082 0.132 -0.164 -1.156 -0.344 0.395 RESID 427 (T): 2.239 0.049 -0.119 -2.518 0.695 0.600 RESID 428 (D): 0.448 0.050 -0.089 -0.602 -0.387 0.559 RESID 429 (R): -0.243 0.113 -0.188 -0.528 0.035 0.482 RESID 430 (L): -0.475 -0.076 -0.859 -0.217 1.526 -0.075 RESID 431 (E): 2.320 -0.066 -0.093 -0.147 0.235 -0.477 RESID 432 (H): -0.078 0.004 0.159 -0.250 -1.410 0.539 RESID 433 (L): -0.192 -0.269 0.175 0.248 0.257 -0.453 RESID 434 (E): 1.089 0.036 -0.588 0.560 0.526 -0.480 RESID 435 (S): 0.247 0.022 0.113 0.648 0.278 0.189 RESID 436 (Q): -0.273 0.002 0.060 0.175 -0.290 0.111 RESID 437 (V): -2.558 -0.042 0.823 -0.942 0.160 -0.756 RESID 438 (L): ----- -0.065 0.677 0.775 0.803 ----- RESID 439 (D): 0.663 0.057 -0.856 0.215 -0.598 0.012 RESID 440 (E): 2.160 0.168 -0.188 -1.336 0.017 -0.165 RESID 441 (Q): 3.289 -0.008 0.531 1.616 -0.020 0.475 RESID 442 (T): 0.821 0.063 -1.381 0.215 0.739 -0.225 RESID 443 (Y): 3.457 -0.031 0.338 1.671 2.673 -0.444 RESID 444 (Q): 5.466 0.416 0.657 -0.871 2.612 0.193 RESID 445 (E): 2.829 0.604 -0.005 -0.708 0.863 0.599 RESID 446 (D): -4.453 -0.134 0.092 0.654 0.145 -0.036 RESID 447 (E): 0.845 -0.125 ----- 0.727 0.911 0.142 RESID 448 (P): ----- 0.143 0.499 0.180 0.184 ----- RESID 449 (T): 1.194 0.297 0.492 -0.807 1.018 0.179 RESID 450 (I): 4.200 0.436 1.057 -0.667 1.744 -0.112 RESID 451 (A): -0.514 -0.207 1.079 0.284 -0.078 0.056 RESID 452 (S): 3.601 0.114 ----- -0.718 -0.284 0.638 RESID 453 (P): ----- 0.564 0.780 0.484 1.647 ----- RESID 454 (V): 0.676 0.261 ----- -1.782 0.847 0.466 RESID 455 (G): 7.314 ----- ----- 0.749 ----- 0.654 RESID 456 (W): 2.055 -0.377 ----- 2.170 -0.174 0.915 RESID 457 (P): ----- 0.020 -0.830 0.758 -0.404 ----- DATA CS_STAT_INFO N RMS: 2.403 ppm Count: 114 Average Difference: -0.123 +/- 2.411 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 127 Average Difference: -0.002 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.339 ppm Count: 111 Average Difference: -0.222 +/- 1.327 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 121 Average Difference: -0.128 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 117 Average Difference: -0.362 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 114 Average Difference: -0.024 +/- 0.463 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.607 123.607 121.551 2.056 RESID 335 (R): HA 4.382 4.382 4.549 -0.167 RESID 335 (R): CA 56.926 56.926 55.383 1.544 RESID 335 (R): H 9.161 9.161 9.251 -0.090 RESID 336 (L): N 122.412 122.412 118.725 3.687 RESID 336 (L): CB 42.172 42.172 42.021 0.151 RESID 336 (L): H 8.775 8.775 7.512 1.263 RESID 337 (L): HA 3.669 3.669 4.354 -0.685 RESID 337 (L): CA 59.053 59.053 58.472 0.581 RESID 337 (L): CB 40.447 40.447 42.277 -1.830 RESID 338 (W): N 114.197 114.197 115.473 -1.276 RESID 338 (W): HA 3.747 3.747 4.637 -0.890 RESID 338 (W): CA 60.071 60.071 59.379 0.692 RESID 338 (W): CB 28.481 28.481 28.489 -0.008 RESID 338 (W): H 7.595 7.595 7.619 -0.024 RESID 339 (D): HA 3.648 3.648 4.668 -1.020 RESID 339 (D): C 177.491 177.491 177.856 -0.365 RESID 339 (D): CA 56.197 56.197 56.940 -0.743 RESID 339 (D): CB 41.702 41.702 40.803 0.899 RESID 340 (Y): N 120.786 120.786 121.531 -0.745 RESID 340 (Y): HA 3.851 3.851 4.170 -0.319 RESID 340 (Y): C 177.016 177.016 177.772 -0.756 RESID 340 (Y): CA 61.921 61.921 61.572 0.350 RESID 340 (Y): CB 39.202 39.202 38.773 0.429 RESID 340 (Y): H 7.929 7.929 7.879 0.050 RESID 341 (V): N 114.828 114.828 118.913 -4.085 RESID 341 (V): HA 2.982 2.982 3.672 -0.690 RESID 341 (V): C 176.795 176.795 177.381 -0.586 RESID 341 (V): CA 66.855 66.855 65.639 1.216 RESID 341 (V): CB 31.152 31.152 31.549 -0.397 RESID 341 (V): H 8.291 8.291 8.704 -0.413 RESID 342 (Y): N 119.177 119.177 120.465 -1.288 RESID 342 (Y): HA 3.617 3.617 3.891 -0.274 RESID 342 (Y): C 178.765 178.765 177.747 1.018 RESID 342 (Y): CA 62.960 62.960 61.430 1.530 RESID 342 (Y): CB 38.232 38.232 38.168 0.064 RESID 342 (Y): H 7.712 7.712 7.866 -0.154 RESID 343 (Q): N 118.873 118.873 119.018 -0.145 RESID 343 (Q): HA 3.833 3.833 4.045 -0.212 RESID 343 (Q): C 179.917 179.917 178.048 1.869 RESID 343 (Q): CA 58.821 58.821 57.832 0.989 RESID 343 (Q): CB 27.649 27.649 28.116 -0.467 RESID 343 (Q): H 8.076 8.076 8.001 0.075 RESID 344 (L): N 121.381 121.381 118.966 2.415 RESID 344 (L): HA 3.611 3.611 4.041 -0.430 RESID 344 (L): C 179.861 179.861 178.575 1.286 RESID 344 (L): CA 58.121 58.121 57.139 0.982 RESID 344 (L): CB 41.382 41.382 41.526 -0.144 RESID 344 (L): H 7.772 7.772 7.488 0.284 RESID 345 (L): N 116.801 116.801 116.560 0.241 RESID 345 (L): HA 3.513 3.513 3.983 -0.470 RESID 345 (L): C 178.221 178.221 177.733 0.488 RESID 345 (L): CA 56.568 56.568 56.672 -0.104 RESID 345 (L): CB 41.431 41.431 41.348 0.083 RESID 345 (L): H 7.546 7.546 7.504 0.042 RESID 346 (S): N 112.511 112.511 112.070 0.441 RESID 346 (S): HA 4.542 4.542 4.497 0.045 RESID 346 (S): C 172.510 172.510 175.091 -2.581 RESID 346 (S): CA 58.891 58.891 59.022 -0.131 RESID 346 (S): CB 63.993 63.993 63.994 -0.001 RESID 346 (S): H 7.277 7.277 7.471 -0.194 RESID 347 (D): N 122.234 122.234 122.739 -0.505 RESID 347 (D): HA 4.969 4.969 4.843 0.126 RESID 347 (D): C 175.703 175.703 175.953 -0.250 RESID 347 (D): CA 52.761 52.761 54.688 -1.927 RESID 347 (D): CB 43.427 43.427 42.653 0.774 RESID 347 (D): H 7.353 7.353 7.593 -0.240 RESID 348 (S): N 120.139 120.139 116.741 3.398 RESID 348 (S): HA 4.371 4.371 4.349 0.022 RESID 348 (S): C 176.259 176.259 176.238 0.021 RESID 348 (S): CA 61.131 61.131 60.174 0.957 RESID 348 (S): CB 63.177 63.177 64.030 -0.853 RESID 348 (S): H 8.691 8.691 8.727 -0.036 RESID 349 (R): N 122.716 122.716 123.753 -1.037 RESID 349 (R): HA 4.114 4.114 3.886 0.228 RESID 349 (R): C 178.154 178.154 178.238 -0.084 RESID 349 (R): CA 58.531 58.531 58.113 0.418 RESID 349 (R): CB 29.794 29.794 28.595 1.199 RESID 349 (R): H 8.586 8.586 8.473 0.113 RESID 350 (Y): N 116.201 116.201 118.410 -2.209 RESID 350 (Y): HA 4.883 4.883 4.594 0.289 RESID 350 (Y): C 177.029 177.029 176.410 0.619 RESID 350 (Y): CA 58.741 58.741 55.928 2.813 RESID 350 (Y): CB 37.642 37.642 35.818 1.824 RESID 350 (Y): H 8.291 8.291 7.716 0.575 RESID 351 (E): N 120.803 120.803 121.842 -1.039 RESID 351 (E): HA 4.466 4.466 4.200 0.266 RESID 351 (E): C 176.324 176.324 178.020 -1.696 RESID 351 (E): CA 59.132 59.132 59.174 -0.042 RESID 351 (E): CB 29.864 29.864 28.906 0.958 RESID 351 (E): H 7.513 7.513 8.331 -0.818 RESID 352 (N): N 114.531 114.531 116.177 -1.646 RESID 352 (N): HA 4.492 4.492 4.600 -0.108 RESID 352 (N): C 174.497 174.497 175.841 -1.344 RESID 352 (N): CA 54.122 54.122 54.047 0.075 RESID 352 (N): CB 36.935 36.935 38.752 -1.817 RESID 352 (N): H 8.649 8.649 8.294 0.355 RESID 353 (F): N 115.501 115.501 116.630 -1.129 RESID 353 (F): HA 4.751 4.751 4.702 0.049 RESID 353 (F): C 176.442 176.442 175.071 1.371 RESID 353 (F): CB 41.502 41.502 41.841 -0.339 RESID 353 (F): H 8.555 8.555 8.181 0.374 RESID 354 (I): N 120.734 120.734 118.073 2.661 RESID 354 (I): HA 5.059 5.059 4.975 0.084 RESID 354 (I): C 179.332 179.332 173.071 6.261 RESID 354 (I): CA 59.831 59.831 60.421 -0.590 RESID 354 (I): CB 40.623 40.623 41.885 -1.262 RESID 354 (I): H 8.428 8.428 8.769 -0.341 RESID 355 (R): N 121.187 121.187 123.207 -2.020 RESID 355 (R): HA 4.904 4.904 4.877 0.027 RESID 355 (R): C 175.152 175.152 174.272 0.880 RESID 355 (R): CA 54.529 54.529 54.591 -0.062 RESID 355 (R): CB 33.599 33.599 33.549 0.050 RESID 355 (R): H 8.671 8.671 8.976 -0.305 RESID 356 (W): N 122.024 122.024 122.380 -0.356 RESID 356 (W): HA 4.884 4.884 4.681 0.203 RESID 356 (W): C 176.642 176.642 176.612 0.030 RESID 356 (W): CA 57.960 57.960 58.209 -0.249 RESID 356 (W): CB 30.634 30.634 29.827 0.807 RESID 356 (W): H 9.159 9.159 8.942 0.217 RESID 357 (E): N 125.331 125.331 122.667 2.664 RESID 357 (E): HA 4.681 4.681 4.563 0.118 RESID 357 (E): C 176.775 176.775 176.926 -0.151 RESID 357 (E): CA 56.990 56.990 57.743 -0.753 RESID 357 (E): CB 31.579 31.579 31.293 0.286 RESID 357 (E): H 9.504 9.504 8.921 0.583 RESID 358 (D): N 116.213 116.213 121.819 -5.606 RESID 358 (D): HA 4.771 4.771 5.033 -0.262 RESID 358 (D): C 176.167 176.167 175.549 0.618 RESID 358 (D): CA 53.541 53.541 53.632 -0.091 RESID 358 (D): CB 41.932 41.932 41.384 0.548 RESID 358 (D): H 7.846 7.846 8.509 -0.663 RESID 359 (K): N 127.762 127.762 123.710 4.052 RESID 359 (K): HA 3.157 3.157 3.219 -0.062 RESID 359 (K): C 178.776 178.776 177.504 1.272 RESID 359 (K): CA 60.229 60.229 59.558 0.671 RESID 359 (K): CB 32.734 32.734 32.060 0.674 RESID 359 (K): H 9.216 9.216 8.528 0.688 RESID 360 (E): N 119.601 119.601 118.064 1.537 RESID 360 (E): HA 3.925 3.925 4.001 -0.076 RESID 360 (E): C 178.684 178.684 176.729 1.955 RESID 360 (E): CA 59.570 59.570 58.637 0.933 RESID 360 (E): CB 29.177 29.177 29.107 0.070 RESID 360 (E): H 8.340 8.340 8.602 -0.262 RESID 361 (S): N 113.301 113.301 113.200 0.101 RESID 361 (S): HA 4.494 4.494 4.480 0.014 RESID 361 (S): C 172.357 172.357 174.177 -1.820 RESID 361 (S): CA 58.807 58.807 59.318 -0.511 RESID 361 (S): CB 63.768 63.768 63.525 0.243 RESID 361 (S): H 7.463 7.463 8.056 -0.594 RESID 362 (K): N 115.170 115.170 114.149 1.021 RESID 362 (K): HA 3.910 3.910 4.349 -0.439 RESID 362 (K): C 175.500 175.500 175.169 0.331 RESID 362 (K): CA 57.630 57.630 56.891 0.739 RESID 362 (K): CB 29.801 29.801 30.010 -0.209 RESID 362 (K): H 7.752 7.752 7.842 -0.090 RESID 363 (I): N 118.274 118.274 120.948 -2.674 RESID 363 (I): HA 5.375 5.375 4.994 0.381 RESID 363 (I): C 177.068 177.068 175.713 1.355 RESID 363 (I): CA 60.428 60.428 60.234 0.194 RESID 363 (I): CB 40.206 40.206 37.857 2.349 RESID 363 (I): H 8.262 8.262 8.159 0.103 RESID 364 (F): N 128.285 128.285 126.658 1.627 RESID 364 (F): HA 5.566 5.566 5.201 0.365 RESID 364 (F): C 179.560 179.560 172.990 6.570 RESID 364 (F): CA 55.080 55.080 55.206 -0.126 RESID 364 (F): CB 44.097 44.097 42.670 1.427 RESID 364 (F): H 9.936 9.936 9.095 0.841 RESID 365 (R): N 120.953 120.953 122.716 -1.763 RESID 365 (R): HA 5.484 5.484 4.527 0.957 RESID 365 (R): C 176.522 176.522 174.388 2.134 RESID 365 (R): CA 53.584 53.584 53.553 0.031 RESID 365 (R): CB 36.439 36.439 33.824 2.615 RESID 365 (R): H 9.430 9.430 9.086 0.344 RESID 366 (I): N 125.455 125.455 127.724 -2.269 RESID 366 (I): HA 4.201 4.201 4.005 0.196 RESID 366 (I): C 173.923 173.923 174.751 -0.828 RESID 366 (I): CA 63.110 63.110 62.275 0.835 RESID 366 (I): CB 37.964 37.964 37.411 0.553 RESID 366 (I): H 8.639 8.639 7.750 0.889 RESID 367 (V): N 129.251 129.251 127.444 1.807 RESID 367 (V): HA 3.674 3.674 3.930 -0.256 RESID 367 (V): C 175.948 175.948 176.117 -0.169 RESID 367 (V): CA 64.171 64.171 64.094 0.077 RESID 367 (V): CB 32.870 32.870 32.579 0.291 RESID 367 (V): H 7.839 7.839 8.293 -0.454 RESID 368 (D): N 114.991 114.991 120.842 -5.851 RESID 368 (D): HA 5.213 5.213 5.035 0.178 RESID 368 (D): CA 50.242 50.242 50.680 -0.438 RESID 368 (D): CB 42.169 42.169 42.592 -0.423 RESID 368 (D): H 7.279 7.279 8.109 -0.830 RESID 369 (P): HA 3.794 3.794 4.341 -0.547 RESID 369 (P): C 178.037 178.037 178.131 -0.094 RESID 369 (P): CA 65.619 65.619 65.734 -0.115 RESID 369 (P): CB 31.057 31.057 31.656 -0.599 RESID 370 (N): N 115.439 115.439 117.272 -1.833 RESID 370 (N): HA 4.596 4.596 4.558 0.038 RESID 370 (N): C 178.570 178.570 177.628 0.942 RESID 370 (N): CA 56.501 56.501 56.107 0.394 RESID 370 (N): CB 38.012 38.012 38.022 -0.010 RESID 370 (N): H 8.121 8.121 8.370 -0.249 RESID 371 (G): N 111.317 111.317 108.947 2.370 RESID 371 (G): C 176.090 176.090 176.736 -0.646 RESID 371 (G): CA 47.932 47.932 46.995 0.937 RESID 371 (G): H 8.622 8.622 8.956 -0.334 RESID 372 (L): N 122.892 122.892 123.590 -0.698 RESID 372 (L): HA 4.031 4.031 4.290 -0.259 RESID 372 (L): C 177.766 177.766 178.950 -1.184 RESID 372 (L): CA 57.830 57.830 57.747 0.083 RESID 372 (L): CB 42.132 42.132 41.295 0.837 RESID 372 (L): H 8.881 8.881 8.595 0.286 RESID 373 (A): N 120.112 120.112 121.832 -1.720 RESID 373 (A): HA 4.458 4.458 4.129 0.329 RESID 373 (A): C 179.093 179.093 179.879 -0.786 RESID 373 (A): CA 55.451 55.451 55.156 0.295 RESID 373 (A): CB 18.324 18.324 18.478 -0.154 RESID 373 (A): H 8.072 8.072 8.673 -0.601 RESID 374 (R): N 117.916 117.916 118.956 -1.040 RESID 374 (R): HA 4.093 4.093 4.191 -0.098 RESID 374 (R): C 179.473 179.473 179.455 0.018 RESID 374 (R): CA 59.372 59.372 58.582 0.790 RESID 374 (R): CB 30.114 30.114 29.685 0.429 RESID 374 (R): H 7.769 7.769 8.180 -0.410 RESID 375 (L): N 121.489 121.489 119.862 1.627 RESID 375 (L): HA 4.007 4.007 4.105 -0.098 RESID 375 (L): C 180.049 180.049 179.394 0.655 RESID 375 (L): CA 58.390 58.390 58.170 0.220 RESID 375 (L): CB 41.552 41.552 41.629 -0.077 RESID 375 (L): H 7.903 7.903 8.366 -0.463 RESID 376 (W): N 121.466 121.466 121.351 0.115 RESID 376 (W): HA 4.089 4.089 3.776 0.312 RESID 376 (W): C 177.939 177.939 178.619 -0.680 RESID 376 (W): CA 60.022 60.022 60.810 -0.788 RESID 376 (W): CB 28.817 28.817 29.143 -0.326 RESID 376 (W): H 8.633 8.633 8.275 0.358 RESID 377 (G): N 105.142 105.142 106.341 -1.199 RESID 377 (G): C 176.128 176.128 175.831 0.297 RESID 377 (G): CA 48.035 48.035 47.185 0.850 RESID 377 (G): H 8.828 8.828 9.060 -0.232 RESID 378 (N): N 120.327 120.327 121.370 -1.043 RESID 378 (N): HA 4.402 4.402 4.375 0.027 RESID 378 (N): C 178.625 178.625 177.877 0.748 RESID 378 (N): CA 56.231 56.231 55.838 0.393 RESID 378 (N): CB 38.132 38.132 38.327 -0.195 RESID 378 (N): H 8.212 8.212 8.246 -0.034 RESID 379 (H): N 121.871 121.871 119.250 2.621 RESID 379 (H): HA 4.205 4.205 4.165 0.040 RESID 379 (H): C 176.086 176.086 175.999 0.087 RESID 379 (H): CA 59.390 59.390 59.272 0.118 RESID 379 (H): CB 29.564 29.564 29.575 -0.011 RESID 379 (H): H 8.094 8.094 7.653 0.441 RESID 380 (K): N 115.181 115.181 115.462 -0.281 RESID 380 (K): HA 3.911 3.911 4.140 -0.229 RESID 380 (K): C 175.348 175.348 175.376 -0.028 RESID 380 (K): CA 53.632 53.632 55.077 -1.444 RESID 380 (K): CB 30.742 30.742 31.825 -1.083 RESID 380 (K): H 7.482 7.482 7.351 0.131 RESID 381 (N): N 116.362 116.362 116.757 -0.395 RESID 381 (N): HA 4.259 4.259 4.275 -0.016 RESID 381 (N): C 174.400 174.400 174.302 0.098 RESID 381 (N): CA 54.312 54.312 54.066 0.246 RESID 381 (N): CB 37.272 37.272 37.323 -0.051 RESID 381 (N): H 7.753 7.753 7.895 -0.142 RESID 382 (R): N 117.723 117.723 117.817 -0.094 RESID 382 (R): HA 4.658 4.658 4.590 0.068 RESID 382 (R): C 176.209 176.209 176.389 -0.180 RESID 382 (R): CA 53.668 53.668 54.235 -0.567 RESID 382 (R): CB 32.212 32.212 31.016 1.196 RESID 382 (R): H 8.476 8.476 8.162 0.313 RESID 383 (T): N 114.109 114.109 116.476 -2.367 RESID 383 (T): HA 4.221 4.221 4.271 -0.050 RESID 383 (T): C 174.644 174.644 175.664 -1.020 RESID 383 (T): CA 62.187 62.187 63.500 -1.313 RESID 383 (T): CB 69.710 69.710 68.992 0.718 RESID 383 (T): H 8.333 8.333 8.526 -0.193 RESID 384 (N): N 118.768 118.768 122.063 -3.295 RESID 384 (N): HA 4.609 4.609 4.787 -0.178 RESID 384 (N): C 174.975 174.975 174.010 0.965 RESID 384 (N): CA 53.193 53.193 53.475 -0.282 RESID 384 (N): CB 37.632 37.632 37.258 0.374 RESID 384 (N): H 8.521 8.521 8.558 -0.037 RESID 385 (M): N 119.621 119.621 119.725 -0.104 RESID 385 (M): HA 4.566 4.566 4.717 -0.151 RESID 385 (M): C 175.078 175.078 174.904 0.174 RESID 385 (M): CA 55.298 55.298 55.186 0.112 RESID 385 (M): CB 31.244 31.244 34.094 -2.850 RESID 385 (M): H 8.162 8.162 7.906 0.256 RESID 386 (T): N 113.114 113.114 115.389 -2.275 RESID 386 (T): HA 4.824 4.824 4.595 0.229 RESID 386 (T): C 175.549 175.549 174.253 1.296 RESID 386 (T): CA 59.060 59.060 61.123 -2.063 RESID 386 (T): CB 72.290 72.290 71.658 0.632 RESID 386 (T): H 7.031 7.031 7.741 -0.710 RESID 387 (Y): N 123.401 123.401 124.599 -1.198 RESID 387 (Y): HA 4.134 4.134 4.132 0.002 RESID 387 (Y): C 177.304 177.304 176.784 0.520 RESID 387 (Y): CA 62.300 62.300 62.868 -0.569 RESID 387 (Y): CB 37.359 37.359 38.599 -1.240 RESID 387 (Y): H 9.691 9.691 9.018 0.673 RESID 388 (E): N 120.999 120.999 116.734 4.265 RESID 388 (E): HA 3.823 3.823 4.074 -0.251 RESID 388 (E): C 179.213 179.213 177.650 1.563 RESID 388 (E): CA 60.477 60.477 59.267 1.210 RESID 388 (E): CB 28.895 28.895 28.752 0.143 RESID 388 (E): H 8.838 8.838 9.035 -0.197 RESID 389 (K): N 118.962 118.962 117.924 1.038 RESID 389 (K): HA 3.939 3.939 4.224 -0.285 RESID 389 (K): C 178.797 178.797 178.757 0.040 RESID 389 (K): CA 60.065 60.065 58.209 1.856 RESID 389 (K): CB 33.378 33.378 32.684 0.694 RESID 389 (K): H 7.506 7.506 7.511 -0.005 RESID 390 (M): N 120.087 120.087 120.280 -0.193 RESID 390 (M): HA 3.869 3.869 4.019 -0.150 RESID 390 (M): C 178.146 178.146 177.028 1.118 RESID 390 (M): CA 59.776 59.776 58.325 1.450 RESID 390 (M): CB 33.462 33.462 32.571 0.891 RESID 390 (M): H 8.051 8.051 7.920 0.131 RESID 391 (S): N 114.537 114.537 114.825 -0.288 RESID 391 (S): HA 3.786 3.786 3.842 -0.056 RESID 391 (S): C 176.380 176.380 176.336 0.044 RESID 391 (S): CA 61.600 61.600 60.600 1.000 RESID 391 (S): CB 62.251 62.251 62.870 -0.619 RESID 391 (S): H 8.853 8.853 8.533 0.320 RESID 392 (R): N 122.214 122.214 121.442 0.772 RESID 392 (R): HA 3.928 3.928 4.009 -0.081 RESID 392 (R): C 178.732 178.732 178.165 0.567 RESID 392 (R): CA 59.490 59.490 58.681 0.809 RESID 392 (R): CB 30.207 30.207 29.462 0.745 RESID 392 (R): H 7.471 7.471 7.795 -0.324 RESID 393 (A): N 121.091 121.091 121.465 -0.374 RESID 393 (A): HA 4.162 4.162 4.238 -0.076 RESID 393 (A): C 179.699 179.699 179.621 0.078 RESID 393 (A): CA 54.722 54.722 54.395 0.327 RESID 393 (A): CB 18.154 18.154 18.286 -0.132 RESID 393 (A): H 7.376 7.376 7.257 0.119 RESID 394 (L): N 117.568 117.568 118.669 -1.101 RESID 394 (L): HA 3.777 3.777 3.030 0.747 RESID 394 (L): C 178.085 178.085 178.248 -0.163 RESID 394 (L): CA 58.075 58.075 56.603 1.472 RESID 394 (L): CB 41.052 41.052 41.157 -0.105 RESID 394 (L): H 7.853 7.853 7.053 0.800 RESID 395 (R): N 116.111 116.111 117.883 -1.772 RESID 395 (R): HA 3.529 3.529 3.564 -0.035 RESID 395 (R): C 179.519 179.519 178.392 1.127 RESID 395 (R): CA 59.133 59.133 58.405 0.728 RESID 395 (R): CB 30.004 30.004 29.409 0.595 RESID 395 (R): H 7.521 7.521 7.878 -0.357 RESID 396 (H): N 118.081 118.081 116.711 1.370 RESID 396 (H): HA 4.436 4.436 4.458 -0.022 RESID 396 (H): C 177.826 177.826 177.663 0.163 RESID 396 (H): CA 59.063 59.063 59.315 -0.252 RESID 396 (H): CB 30.154 30.154 30.140 0.014 RESID 396 (H): H 7.241 7.241 7.539 -0.298 RESID 397 (Y): N 116.301 116.301 118.368 -2.067 RESID 397 (Y): HA 4.128 4.128 4.319 -0.191 RESID 397 (Y): C 179.075 179.075 177.511 1.564 RESID 397 (Y): CA 61.525 61.525 58.711 2.814 RESID 397 (Y): CB 37.522 37.522 36.659 0.863 RESID 397 (Y): H 7.532 7.532 7.839 -0.307 RESID 398 (Y): N 121.389 121.389 118.183 3.206 RESID 398 (Y): HA 5.474 5.474 4.686 0.788 RESID 398 (Y): C 172.285 172.285 178.089 -5.804 RESID 398 (Y): CA 57.651 57.651 59.311 -1.660 RESID 398 (Y): CB 37.055 37.055 37.536 -0.481 RESID 398 (Y): H 8.061 8.061 7.149 0.912 RESID 399 (K): N 121.098 121.098 118.803 2.295 RESID 399 (K): HA 4.125 4.125 4.167 -0.042 RESID 399 (K): C 178.122 178.122 178.057 0.065 RESID 399 (K): CA 58.801 58.801 58.142 0.659 RESID 399 (K): CB 32.242 32.242 32.112 0.130 RESID 399 (K): H 7.799 7.799 7.702 0.097 RESID 400 (L): N 116.117 116.117 116.938 -0.821 RESID 400 (L): HA 4.312 4.312 4.306 0.006 RESID 400 (L): C 175.903 175.903 176.262 -0.359 RESID 400 (L): CA 54.642 54.642 55.204 -0.562 RESID 400 (L): CB 42.796 42.796 41.723 1.073 RESID 400 (L): H 7.257 7.257 7.816 -0.559 RESID 401 (N): N 115.181 115.181 112.227 2.954 RESID 401 (N): HA 4.368 4.368 4.459 -0.091 RESID 401 (N): C 173.597 173.597 175.802 -2.205 RESID 401 (N): CA 54.622 54.622 54.171 0.451 RESID 401 (N): CB 37.252 37.252 35.989 1.263 RESID 401 (N): H 8.061 8.061 8.142 -0.081 RESID 402 (I): N 114.031 114.031 117.113 -3.082 RESID 402 (I): HA 4.128 4.128 3.907 0.221 RESID 402 (I): C 176.467 176.467 175.546 0.921 RESID 402 (I): CA 63.720 63.720 64.371 -0.651 RESID 402 (I): CB 40.491 40.491 38.880 1.611 RESID 402 (I): H 8.104 8.104 8.332 -0.228 RESID 403 (I): N 116.973 116.973 116.900 0.073 RESID 403 (I): HA 5.014 5.014 5.308 -0.294 RESID 403 (I): C 174.039 174.039 173.990 0.049 RESID 403 (I): CA 59.357 59.357 59.523 -0.166 RESID 403 (I): CB 43.362 43.362 41.765 1.597 RESID 403 (I): H 7.099 7.099 7.421 -0.322 RESID 404 (R): N 123.639 123.639 124.172 -0.533 RESID 404 (R): HA 4.771 4.771 4.775 -0.004 RESID 404 (R): C 174.917 174.917 174.211 0.706 RESID 404 (R): CA 54.261 54.261 54.054 0.207 RESID 404 (R): CB 34.689 34.689 33.423 1.266 RESID 404 (R): H 8.983 8.983 8.603 0.380 RESID 405 (K): N 125.665 125.665 122.219 3.446 RESID 405 (K): HA 4.071 4.071 4.586 -0.515 RESID 405 (K): C 176.525 176.525 176.378 0.147 RESID 405 (K): CA 56.470 56.470 56.082 0.388 RESID 405 (K): CB 32.649 32.649 33.066 -0.417 RESID 405 (K): H 8.263 8.263 8.417 -0.154 RESID 406 (E): N 128.072 128.072 125.173 2.899 RESID 406 (E): HA 4.432 4.432 4.390 0.042 RESID 406 (E): CA 53.747 53.747 53.786 -0.039 RESID 406 (E): CB 29.914 29.914 29.163 0.751 RESID 406 (E): H 8.024 8.024 8.255 -0.231 RESID 407 (P): HA 4.282 4.282 4.228 0.054 RESID 407 (P): C 177.719 177.719 177.736 -0.017 RESID 407 (P): CA 63.407 63.407 64.104 -0.697 RESID 407 (P): CB 32.184 32.184 31.354 0.830 RESID 408 (G): N 109.716 109.716 113.025 -3.309 RESID 408 (G): C 174.053 174.053 174.331 -0.278 RESID 408 (G): CA 45.519 45.519 44.733 0.786 RESID 408 (G): H 8.531 8.531 8.763 -0.232 RESID 409 (Q): N 116.964 116.964 119.940 -2.976 RESID 409 (Q): HA 4.488 4.488 4.405 0.083 RESID 409 (Q): C 175.390 175.390 175.895 -0.505 RESID 409 (Q): CA 54.359 54.359 54.846 -0.487 RESID 409 (Q): CB 31.202 31.202 29.821 1.381 RESID 409 (Q): H 7.559 7.559 7.664 -0.105 RESID 410 (R): N 120.457 120.457 121.419 -0.962 RESID 410 (R): HA 4.262 4.262 4.119 0.143 RESID 410 (R): C 176.270 176.270 177.239 -0.969 RESID 410 (R): CA 56.821 56.821 56.835 -0.014 RESID 410 (R): CB 31.502 31.502 29.628 1.874 RESID 410 (R): H 8.251 8.251 8.505 -0.254 RESID 411 (L): N 119.348 119.348 121.350 -2.002 RESID 411 (L): HA 4.023 4.023 4.457 -0.434 RESID 411 (L): C 173.279 173.279 175.752 -2.473 RESID 411 (L): CA 55.030 55.030 53.799 1.231 RESID 411 (L): CB 40.335 40.335 41.234 -0.899 RESID 411 (L): H 8.435 8.435 8.116 0.319 RESID 412 (L): N 119.070 119.070 121.812 -2.742 RESID 412 (L): HA 5.013 5.013 4.263 0.750 RESID 412 (L): C 175.361 175.361 175.950 -0.589 RESID 412 (L): CA 53.212 53.212 54.422 -1.210 RESID 412 (L): CB 45.471 45.471 41.226 4.245 RESID 412 (L): H 6.751 6.751 7.504 -0.753 RESID 413 (F): N 122.184 122.184 124.583 -2.399 RESID 413 (F): HA 4.865 4.865 5.293 -0.428 RESID 413 (F): C 172.849 172.849 174.738 -1.889 RESID 413 (F): CA 55.921 55.921 54.429 1.492 RESID 413 (F): CB 44.569 44.569 42.475 2.094 RESID 413 (F): H 8.661 8.661 8.938 -0.277 RESID 414 (R): N 119.461 119.461 119.757 -0.296 RESID 414 (R): HA 5.581 5.581 5.122 0.459 RESID 414 (R): C 177.641 177.641 174.716 2.925 RESID 414 (R): CA 54.239 54.239 55.614 -1.375 RESID 414 (R): CB 36.198 36.198 33.814 2.384 RESID 414 (R): H 9.098 9.098 8.665 0.433 RESID 415 (F): N 124.274 124.274 128.073 -3.799 RESID 415 (F): HA 5.027 5.027 5.058 -0.031 RESID 415 (F): C 176.117 176.117 176.217 -0.100 RESID 415 (F): CA 59.657 59.657 59.373 0.284 RESID 415 (F): CB 40.819 40.819 38.839 1.980 RESID 415 (F): H 8.928 8.928 9.546 -0.618 RESID 416 (M): N 121.081 121.081 123.877 -2.796 RESID 416 (M): HA 4.656 4.656 4.405 0.251 RESID 416 (M): C 176.444 176.444 176.537 -0.093 RESID 416 (M): CA 54.681 54.681 56.414 -1.733 RESID 416 (M): CB 31.698 31.698 32.603 -0.905 RESID 416 (M): H 8.676 8.676 8.982 -0.306 RESID 417 (K): N 117.772 117.772 114.958 2.814 RESID 417 (K): HA 4.899 4.899 4.725 0.174 RESID 417 (K): C 175.621 175.621 174.882 0.739 RESID 417 (K): CA 54.522 54.522 54.689 -0.167 RESID 417 (K): CB 37.905 37.905 35.565 2.340 RESID 417 (K): H 7.624 7.624 7.393 0.231 RESID 418 (T): N 112.426 112.426 110.925 1.501 RESID 418 (T): HA 4.372 4.372 4.397 -0.025 RESID 418 (T): CA 59.786 59.786 58.540 1.246 RESID 418 (T): CB 68.040 68.040 68.416 -0.376 RESID 418 (T): H 8.787 8.787 9.118 -0.331 RESID 419 (P): HA 3.654 3.654 3.238 0.416 RESID 419 (P): C 177.412 177.412 178.497 -1.085 RESID 419 (P): CA 65.712 65.712 66.493 -0.781 RESID 419 (P): CB 31.762 31.762 31.789 -0.027 RESID 420 (D): N 114.221 114.221 113.768 0.453 RESID 420 (D): HA 4.224 4.224 4.287 -0.063 RESID 420 (D): C 178.341 178.341 176.829 1.512 RESID 420 (D): CA 56.657 56.657 56.362 0.295 RESID 420 (D): CB 40.642 40.642 40.772 -0.130 RESID 420 (D): H 7.958 7.958 8.368 -0.410 RESID 421 (E): N 119.443 119.443 116.876 2.567 RESID 421 (E): HA 4.006 4.006 4.052 -0.046 RESID 421 (E): C 179.238 179.238 178.941 0.297 RESID 421 (E): CA 58.458 58.458 58.220 0.238 RESID 421 (E): CB 30.774 30.774 29.909 0.865 RESID 421 (E): H 7.628 7.628 7.593 0.035 RESID 422 (I): N 120.617 120.617 120.207 0.410 RESID 422 (I): HA 3.589 3.589 3.581 0.008 RESID 422 (I): C 178.124 178.124 177.068 1.056 RESID 422 (I): CA 63.878 63.878 64.197 -0.319 RESID 422 (I): CB 38.142 38.142 37.577 0.565 RESID 422 (I): H 7.896 7.896 7.458 0.438 RESID 423 (M): N 117.857 117.857 116.821 1.036 RESID 423 (M): HA 4.365 4.365 4.311 0.054 RESID 423 (M): C 177.009 177.009 176.972 0.037 RESID 423 (M): CA 56.527 56.527 56.834 -0.307 RESID 423 (M): CB 32.617 32.617 31.630 0.987 RESID 423 (M): H 8.161 8.161 7.812 0.349 RESID 424 (S): N 114.591 114.591 114.463 0.128 RESID 424 (S): HA 4.406 4.406 4.307 0.099 RESID 424 (S): C 175.262 175.262 175.227 0.035 RESID 424 (S): CA 59.482 59.482 59.265 0.217 RESID 424 (S): CB 63.466 63.466 63.302 0.164 RESID 424 (S): H 7.744 7.744 7.480 0.264 RESID 425 (G): N 109.590 109.590 108.515 1.075 RESID 425 (G): C 174.197 174.197 176.164 -1.967 RESID 425 (G): CA 45.122 45.122 45.053 0.069 RESID 425 (G): H 7.970 7.970 7.617 0.353 RESID 426 (R): N 119.792 119.792 122.534 -2.742 RESID 426 (R): HA 4.567 4.567 4.181 0.386 RESID 426 (R): C 177.866 177.866 177.875 -0.009 RESID 426 (R): CA 55.757 55.757 57.938 -2.181 RESID 426 (R): CB 30.059 30.059 29.773 0.286 RESID 426 (R): H 8.144 8.144 8.033 0.111 RESID 427 (T): N 114.770 114.770 111.185 3.585 RESID 427 (T): HA 4.221 4.221 4.227 -0.006 RESID 427 (T): C 175.449 175.449 175.421 0.028 RESID 427 (T): CA 63.411 63.411 65.436 -2.026 RESID 427 (T): CB 69.080 69.080 68.401 0.679 RESID 427 (T): H 8.427 8.427 7.786 0.641 RESID 428 (D): N 122.017 122.017 122.499 -0.482 RESID 428 (D): HA 4.404 4.404 4.319 0.085 RESID 428 (D): C 178.042 178.042 178.323 -0.281 RESID 428 (D): CA 56.438 56.438 58.578 -2.140 RESID 428 (D): CB 40.012 40.012 40.840 -0.828 RESID 428 (D): H 8.659 8.659 7.787 0.872 RESID 429 (R): N 120.083 120.083 119.171 0.912 RESID 429 (R): HA 4.190 4.190 4.178 0.012 RESID 429 (R): C 178.236 178.236 178.466 -0.230 RESID 429 (R): CA 58.307 58.307 58.688 -0.381 RESID 429 (R): CB 30.073 30.073 29.961 0.112 RESID 429 (R): H 8.011 8.011 8.144 -0.133 RESID 430 (L): N 119.784 119.784 121.229 -1.445 RESID 430 (L): HA 4.048 4.048 4.069 -0.021 RESID 430 (L): C 178.209 178.209 178.828 -0.619 RESID 430 (L): CA 57.535 57.535 57.984 -0.450 RESID 430 (L): CB 42.218 42.218 41.673 0.545 RESID 430 (L): H 7.667 7.667 7.642 0.025 RESID 431 (E): N 119.434 119.434 117.451 1.983 RESID 431 (E): HA 3.962 3.962 3.947 0.015 RESID 431 (E): C 178.773 178.773 178.735 0.038 RESID 431 (E): CA 59.470 59.470 59.597 -0.127 RESID 431 (E): CB 29.667 29.667 29.414 0.253 RESID 431 (E): H 8.339 8.339 8.651 -0.312 RESID 432 (H): N 118.026 118.026 118.583 -0.557 RESID 432 (H): HA 4.463 4.463 4.452 0.011 RESID 432 (H): C 177.322 177.322 177.597 -0.275 RESID 432 (H): CA 58.432 58.432 58.831 -0.399 RESID 432 (H): CB 29.237 29.237 30.525 -1.288 RESID 432 (H): H 7.995 7.995 7.431 0.564 RESID 433 (L): N 120.785 120.785 122.082 -1.297 RESID 433 (L): HA 3.971 3.971 4.241 -0.270 RESID 433 (L): C 179.014 179.014 178.863 0.151 RESID 433 (L): CA 57.570 57.570 58.076 -0.506 RESID 433 (L): CB 41.606 41.606 41.295 0.311 RESID 433 (L): H 8.077 8.077 8.525 -0.448 RESID 434 (E): N 119.107 119.107 118.031 1.076 RESID 434 (E): HA 4.025 4.025 3.980 0.045 RESID 434 (E): C 178.187 178.187 178.810 -0.623 RESID 434 (E): CA 60.221 60.221 60.045 0.176 RESID 434 (E): CB 30.104 30.104 29.526 0.578 RESID 434 (E): H 8.443 8.443 8.629 -0.186 RESID 435 (S): N 114.129 114.129 112.768 1.361 RESID 435 (S): HA 4.204 4.204 4.041 0.163 RESID 435 (S): C 175.924 175.924 175.758 0.166 RESID 435 (S): CA 61.303 61.303 61.086 0.217 RESID 435 (S): CB 63.070 63.070 62.667 0.403 RESID 435 (S): H 8.041 8.041 7.849 0.192 RESID 436 (Q): N 120.201 120.201 120.992 -0.791 RESID 436 (Q): HA 4.124 4.124 4.164 -0.040 RESID 436 (Q): C 178.242 178.242 178.636 -0.394 RESID 436 (Q): CA 58.242 58.242 57.958 0.284 RESID 436 (Q): CB 29.001 29.001 29.109 -0.108 RESID 436 (Q): H 7.823 7.823 7.541 0.282 RESID 437 (V): N 117.503 117.503 121.341 -3.838 RESID 437 (V): HA 3.955 3.955 4.030 -0.075 RESID 437 (V): C 177.462 177.462 176.233 1.229 RESID 437 (V): CA 64.414 64.414 65.025 -0.611 RESID 437 (V): CB 32.192 32.192 31.767 0.425 RESID 437 (V): H 7.711 7.711 8.596 -0.885 RESID 438 (L): HA 4.072 4.072 4.330 -0.258 RESID 438 (L): C 177.614 177.614 177.198 0.416 RESID 438 (L): CA 56.521 56.521 55.381 1.140 RESID 438 (L): CB 42.149 42.149 41.435 0.714 RESID 439 (D): N 118.500 118.500 118.229 0.271 RESID 439 (D): HA 4.685 4.685 4.665 0.020 RESID 439 (D): C 176.372 176.372 177.188 -0.816 RESID 439 (D): CA 54.653 54.653 53.805 0.848 RESID 439 (D): CB 41.425 41.425 41.671 -0.246 RESID 439 (D): H 7.872 7.872 7.677 0.195 RESID 440 (E): N 120.701 120.701 118.649 2.052 RESID 440 (E): HA 4.188 4.188 4.067 0.121 RESID 440 (E): C 176.739 176.739 177.101 -0.362 RESID 440 (E): CA 57.310 57.310 58.369 -1.059 RESID 440 (E): CB 30.091 30.091 29.841 0.250 RESID 440 (E): H 7.929 7.929 7.681 0.248 RESID 441 (Q): N 120.829 120.829 116.335 4.494 RESID 441 (Q): HA 4.341 4.341 4.331 0.010 RESID 441 (Q): C 176.214 176.214 176.217 -0.003 RESID 441 (Q): CA 56.103 56.103 55.790 0.313 RESID 441 (Q): CB 29.607 29.607 29.082 0.525 RESID 441 (Q): H 8.434 8.434 7.926 0.508 RESID 442 (T): N 114.861 114.861 113.990 0.871 RESID 442 (T): HA 4.258 4.258 3.958 0.300 RESID 442 (T): C 174.095 174.095 174.965 -0.870 RESID 442 (T): CA 62.140 62.140 63.855 -1.715 RESID 442 (T): CB 69.870 69.870 68.884 0.986 RESID 442 (T): H 8.038 8.038 8.386 -0.348 RESID 443 (Y): N 122.709 122.709 118.694 4.015 RESID 443 (Y): HA 4.552 4.552 4.679 -0.127 RESID 443 (Y): C 175.303 175.303 174.599 0.704 RESID 443 (Y): CA 57.921 57.921 55.596 2.325 RESID 443 (Y): CB 38.982 38.982 37.766 1.216 RESID 443 (Y): H 8.171 8.171 7.828 0.343 RESID 444 (Q): N 122.768 122.768 117.304 5.464 RESID 444 (Q): HA 4.284 4.284 3.912 0.372 RESID 444 (Q): C 175.372 175.372 174.665 0.707 RESID 444 (Q): CA 55.543 55.543 56.560 -1.017 RESID 444 (Q): CB 29.894 29.894 27.799 2.095 RESID 444 (Q): H 8.202 8.202 8.237 -0.035 RESID 445 (E): N 122.370 122.370 117.572 4.798 RESID 445 (E): HA 4.225 4.225 4.173 0.052 RESID 445 (E): C 176.058 176.058 176.232 -0.174 RESID 445 (E): CA 56.612 56.612 55.465 1.147 RESID 445 (E): CB 30.517 30.517 30.215 0.302 RESID 445 (E): H 8.371 8.371 7.711 0.660 RESID 446 (D): N 121.090 121.090 122.181 -1.091 RESID 446 (D): HA 4.595 4.595 4.630 -0.035 RESID 446 (D): C 175.872 175.872 177.150 -1.278 RESID 446 (D): CA 54.382 54.382 55.331 -0.950 RESID 446 (D): CB 41.402 41.402 41.755 -0.353 RESID 446 (D): H 8.336 8.336 8.528 -0.192 RESID 447 (E): N 121.977 121.977 120.634 1.343 RESID 447 (E): HA 4.575 4.575 4.537 0.038 RESID 447 (E): CA 54.442 54.442 55.124 -0.682 RESID 447 (E): CB 30.254 30.254 29.495 0.759 RESID 447 (E): H 8.194 8.194 8.096 0.098 RESID 448 (P): HA 4.461 4.461 4.269 0.192 RESID 448 (P): C 177.160 177.160 177.112 0.048 RESID 448 (P): CA 63.371 63.371 63.130 0.240 RESID 448 (P): CB 32.302 32.302 32.283 0.019 RESID 449 (T): N 114.788 114.788 113.777 1.011 RESID 449 (T): HA 4.292 4.292 4.185 0.107 RESID 449 (T): C 174.664 174.664 174.884 -0.220 RESID 449 (T): CA 62.117 62.117 62.050 0.067 RESID 449 (T): CB 69.861 69.861 69.566 0.295 RESID 449 (T): H 8.235 8.235 8.038 0.197 RESID 450 (I): N 123.074 123.074 125.252 -2.178 RESID 450 (I): HA 4.169 4.169 4.269 -0.100 RESID 450 (I): C 175.683 175.683 175.190 0.493 RESID 450 (I): CA 60.987 60.987 60.599 0.388 RESID 450 (I): CB 38.983 38.983 36.125 2.858 RESID 450 (I): H 8.043 8.043 8.585 -0.542 RESID 451 (A): N 128.011 128.011 130.702 -2.691 RESID 451 (A): HA 4.332 4.332 4.551 -0.219 RESID 451 (A): C 177.333 177.333 176.924 0.409 RESID 451 (A): CA 52.364 52.364 52.267 0.097 RESID 451 (A): CB 19.534 19.534 19.647 -0.113 RESID 451 (A): H 8.277 8.277 8.637 -0.360 RESID 452 (S): N 116.575 116.575 112.757 3.818 RESID 452 (S): HA 4.672 4.672 4.823 -0.151 RESID 452 (S): CA 56.230 56.230 57.242 -1.012 RESID 452 (S): CB 63.460 63.460 63.824 -0.364 RESID 452 (S): H 8.161 8.161 7.916 0.245 RESID 453 (P): HA 4.395 4.395 3.403 0.992 RESID 453 (P): C 176.993 176.993 176.069 0.924 RESID 453 (P): CA 63.303 63.303 62.804 0.499 RESID 453 (P): CB 32.149 32.149 29.679 2.470 RESID 454 (V): N 119.733 119.733 121.502 -1.769 RESID 454 (V): HA 4.010 4.010 3.864 0.146 RESID 454 (V): CA 62.674 62.674 64.702 -2.028 RESID 454 (V): CB 32.669 32.669 32.172 0.497 RESID 454 (V): H 8.058 8.058 8.729 -0.671 RESID 455 (G): N 111.901 111.901 104.859 7.042 RESID 455 (G): CA 45.152 45.152 45.450 -0.298 RESID 455 (G): H 8.255 8.255 8.291 -0.036 RESID 456 (W): N 122.405 122.405 120.647 1.758 RESID 456 (W): HA 4.929 4.929 5.485 -0.556 RESID 456 (W): CA 55.029 55.029 54.495 0.534 RESID 456 (W): CB 29.383 29.383 30.424 -1.041 RESID 456 (W): H 7.906 7.906 7.670 0.236 RESID 457 (P): HA 4.429 4.429 4.546 -0.117 RESID 457 (P): C 175.951 175.951 175.859 0.092 RESID 457 (P): CA 63.558 63.558 63.564 -0.006 RESID 457 (P): CB 31.932 31.932 31.717 0.215 N HA C CA CB H RESID 336 (L): 3.687 ----- ----- ----- 0.151 1.263 RESID 337 (L): ----- -0.685 ----- 0.581 -1.830 ----- RESID 338 (W): -1.276 -0.890 ----- 0.692 -0.008 -0.024 RESID 339 (D): ----- -1.020 -0.365 -0.743 0.899 ----- RESID 340 (Y): -0.745 -0.319 -0.756 0.350 0.429 0.050 RESID 341 (V): -4.085 -0.690 -0.586 1.216 -0.397 -0.413 RESID 342 (Y): -1.288 -0.274 1.018 1.530 0.064 -0.154 RESID 343 (Q): -0.145 -0.212 1.869 0.989 -0.467 0.075 RESID 344 (L): 2.415 -0.430 1.286 0.982 -0.144 0.284 RESID 345 (L): 0.241 -0.470 0.488 -0.104 0.083 0.042 RESID 346 (S): 0.441 0.045 -2.581 -0.131 -0.001 -0.194 RESID 347 (D): -0.505 0.126 -0.250 -1.927 0.774 -0.240 RESID 348 (S): 3.398 0.022 0.021 0.957 -0.853 -0.036 RESID 349 (R): -1.037 0.228 -0.084 0.418 1.199 0.113 RESID 350 (Y): -2.209 0.289 0.619 2.813 1.824 0.575 RESID 351 (E): -1.039 0.266 -1.696 -0.042 0.958 -0.818 RESID 352 (N): -1.646 -0.108 -1.344 0.075 -1.817 0.355 RESID 353 (F): -1.129 0.049 1.371 ----- -0.339 0.374 RESID 354 (I): 2.661 0.084 6.261 -0.590 -1.262 -0.341 RESID 355 (R): -2.020 0.027 0.880 -0.062 0.050 -0.305 RESID 356 (W): -0.356 0.203 0.030 -0.249 0.807 0.217 RESID 357 (E): 2.664 0.118 -0.151 -0.753 0.286 0.583 RESID 358 (D): -5.606 -0.262 0.618 -0.091 0.548 -0.663 RESID 359 (K): 4.052 -0.062 1.272 0.671 0.674 0.688 RESID 360 (E): 1.537 -0.076 1.955 0.933 0.070 -0.262 RESID 361 (S): 0.101 0.014 -1.820 -0.511 0.243 -0.594 RESID 362 (K): 1.021 -0.439 0.331 0.739 -0.209 -0.090 RESID 363 (I): -2.674 0.381 1.355 0.194 2.349 0.103 RESID 364 (F): 1.627 0.365 6.570 -0.126 1.427 0.841 RESID 365 (R): -1.763 0.957 2.134 0.031 2.615 0.344 RESID 366 (I): -2.269 0.196 -0.828 0.835 0.553 0.889 RESID 367 (V): 1.807 -0.256 -0.169 0.077 0.291 -0.454 RESID 368 (D): -5.851 0.178 ----- -0.438 -0.423 -0.830 RESID 369 (P): ----- -0.547 -0.094 -0.115 -0.599 ----- RESID 370 (N): -1.833 0.038 0.942 0.394 -0.010 -0.249 RESID 371 (G): 2.370 ----- -0.646 0.937 ----- -0.334 RESID 372 (L): -0.698 -0.259 -1.184 0.083 0.837 0.286 RESID 373 (A): -1.720 0.329 -0.786 0.295 -0.154 -0.601 RESID 374 (R): -1.040 -0.098 0.018 0.790 0.429 -0.410 RESID 375 (L): 1.627 -0.098 0.655 0.220 -0.077 -0.463 RESID 376 (W): 0.115 0.312 -0.680 -0.788 -0.326 0.358 RESID 377 (G): -1.199 ----- 0.297 0.850 ----- -0.232 RESID 378 (N): -1.043 0.027 0.748 0.393 -0.195 -0.034 RESID 379 (H): 2.621 0.040 0.087 0.118 -0.011 0.441 RESID 380 (K): -0.281 -0.229 -0.028 -1.444 -1.083 0.131 RESID 381 (N): -0.395 -0.016 0.098 0.246 -0.051 -0.142 RESID 382 (R): -0.094 0.068 -0.180 -0.567 1.196 0.313 RESID 383 (T): -2.367 -0.050 -1.020 -1.313 0.718 -0.193 RESID 384 (N): -3.295 -0.178 0.965 -0.282 0.374 -0.037 RESID 385 (M): -0.104 -0.151 0.174 0.112 -2.850 0.256 RESID 386 (T): -2.275 0.229 1.296 -2.063 0.632 -0.710 RESID 387 (Y): -1.198 0.002 0.520 -0.569 -1.240 0.673 RESID 388 (E): 4.265 -0.251 1.563 1.210 0.143 -0.197 RESID 389 (K): 1.038 -0.285 0.040 1.856 0.694 -0.005 RESID 390 (M): -0.193 -0.150 1.118 1.450 0.891 0.131 RESID 391 (S): -0.288 -0.056 0.044 1.000 -0.619 0.320 RESID 392 (R): 0.772 -0.081 0.567 0.809 0.745 -0.324 RESID 393 (A): -0.374 -0.076 0.078 0.327 -0.132 0.119 RESID 394 (L): -1.101 0.747 -0.163 1.472 -0.105 0.800 RESID 395 (R): -1.772 -0.035 1.127 0.728 0.595 -0.357 RESID 396 (H): 1.370 -0.022 0.163 -0.252 0.014 -0.298 RESID 397 (Y): -2.067 -0.191 1.564 2.814 0.863 -0.307 RESID 398 (Y): 3.206 0.788 -5.804 -1.660 -0.481 0.912 RESID 399 (K): 2.295 -0.042 0.065 0.659 0.130 0.097 RESID 400 (L): -0.821 0.006 -0.359 -0.562 1.073 -0.559 RESID 401 (N): 2.954 -0.091 -2.205 0.451 1.263 -0.081 RESID 402 (I): -3.082 0.221 0.921 -0.651 1.611 -0.228 RESID 403 (I): 0.073 -0.294 0.049 -0.166 1.597 -0.322 RESID 404 (R): -0.533 -0.004 0.706 0.207 1.266 0.380 RESID 405 (K): 3.446 -0.515 0.147 0.388 -0.417 -0.154 RESID 406 (E): 2.899 0.042 ----- -0.039 0.751 -0.231 RESID 407 (P): ----- 0.054 -0.017 -0.697 0.830 ----- RESID 408 (G): -3.309 ----- -0.278 0.786 ----- -0.232 RESID 409 (Q): -2.976 0.083 -0.505 -0.487 1.381 -0.105 RESID 410 (R): -0.962 0.143 -0.969 -0.014 1.874 -0.254 RESID 411 (L): -2.002 -0.434 -2.473 1.231 -0.899 0.319 RESID 412 (L): -2.742 0.750 -0.589 -1.210 4.245 -0.753 RESID 413 (F): -2.399 -0.428 -1.889 1.492 2.094 -0.277 RESID 414 (R): -0.296 0.459 2.925 -1.375 2.384 0.433 RESID 415 (F): -3.799 -0.031 -0.100 0.284 1.980 -0.618 RESID 416 (M): -2.796 0.251 -0.093 -1.733 -0.905 -0.306 RESID 417 (K): 2.814 0.174 0.739 -0.167 2.340 0.231 RESID 418 (T): 1.501 -0.025 ----- 1.246 -0.376 -0.331 RESID 419 (P): ----- 0.416 -1.085 -0.781 -0.027 ----- RESID 420 (D): 0.453 -0.063 1.512 0.295 -0.130 -0.410 RESID 421 (E): 2.567 -0.046 0.297 0.238 0.865 0.035 RESID 422 (I): 0.410 0.008 1.056 -0.319 0.565 0.438 RESID 423 (M): 1.036 0.054 0.037 -0.307 0.987 0.349 RESID 424 (S): 0.128 0.099 0.035 0.217 0.164 0.264 RESID 425 (G): 1.075 ----- -1.967 0.069 ----- 0.353 RESID 426 (R): -2.742 0.386 -0.009 -2.181 0.286 0.111 RESID 427 (T): 3.585 -0.006 0.028 -2.026 0.679 0.641 RESID 428 (D): -0.482 0.085 -0.281 -2.140 -0.828 0.872 RESID 429 (R): 0.912 0.012 -0.230 -0.381 0.112 -0.133 RESID 430 (L): -1.445 -0.021 -0.619 -0.450 0.545 0.025 RESID 431 (E): 1.983 0.015 0.038 -0.127 0.253 -0.312 RESID 432 (H): -0.557 0.011 -0.275 -0.399 -1.288 0.564 RESID 433 (L): -1.297 -0.270 0.151 -0.506 0.311 -0.448 RESID 434 (E): 1.076 0.045 -0.623 0.176 0.578 -0.186 RESID 435 (S): 1.361 0.163 0.166 0.217 0.403 0.192 RESID 436 (Q): -0.791 -0.040 -0.394 0.284 -0.108 0.282 RESID 437 (V): -3.838 -0.075 1.229 -0.611 0.425 -0.885 RESID 438 (L): ----- -0.258 0.416 1.140 0.714 ----- RESID 439 (D): 0.271 0.020 -0.816 0.848 -0.246 0.195 RESID 440 (E): 2.052 0.121 -0.362 -1.059 0.250 0.248 RESID 441 (Q): 4.494 0.010 -0.003 0.313 0.525 0.508 RESID 442 (T): 0.871 0.300 -0.870 -1.715 0.986 -0.348 RESID 443 (Y): 4.015 -0.127 0.704 2.325 1.216 0.343 RESID 444 (Q): 5.464 0.372 0.707 -1.017 2.095 -0.035 RESID 445 (E): 4.798 0.052 -0.174 1.147 0.302 0.660 RESID 446 (D): -1.091 -0.035 -1.278 -0.950 -0.353 -0.192 RESID 447 (E): 1.343 0.038 ----- -0.682 0.759 0.098 RESID 448 (P): ----- 0.192 0.048 0.240 0.019 ----- RESID 449 (T): 1.011 0.107 -0.220 0.067 0.295 0.197 RESID 450 (I): -2.178 -0.100 0.493 0.388 2.858 -0.542 RESID 451 (A): -2.691 -0.219 0.409 0.097 -0.113 -0.360 RESID 452 (S): 3.818 -0.151 ----- -1.012 -0.364 0.245 RESID 453 (P): ----- 0.992 0.924 0.499 2.470 ----- RESID 454 (V): -1.769 0.146 ----- -2.028 0.497 -0.671 RESID 455 (G): 7.042 ----- ----- -0.298 ----- -0.036 RESID 456 (W): 1.758 -0.556 ----- 0.534 -1.041 0.236 RESID 457 (P): ----- -0.117 0.092 -0.006 0.215 ----- DATA CS_STAT_INFO N RMS: 2.360 ppm Count: 114 Average Difference: -0.079 +/- 2.370 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 127 Average Difference: -0.000 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.391 ppm Count: 111 Average Difference: -0.127 +/- 1.391 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 121 Average Difference: -0.055 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 117 Average Difference: -0.392 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 114 Average Difference: -0.004 +/- 0.424 ppm