For BMRB entry 18002: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.865 -0.740 RESID 365 (H): CA 55.015 55.015 56.291 -1.276 RESID 365 (H): CB 31.929 31.929 30.754 1.175 RESID 366 (M): N 120.431 120.431 120.091 0.340 RESID 366 (M): HA 4.345 4.345 4.590 -0.245 RESID 366 (M): CA 55.337 55.337 56.106 -0.769 RESID 366 (M): CB 32.668 32.668 32.524 0.144 RESID 366 (M): H 8.373 8.373 8.462 -0.089 RESID 367 (G): N 109.318 109.318 105.499 3.819 RESID 367 (G): CA 45.457 45.457 44.496 0.961 RESID 367 (G): H 8.224 8.224 7.925 0.299 RESID 368 (D): N 120.307 120.307 116.381 3.926 RESID 368 (D): HA 4.600 4.600 4.255 0.345 RESID 368 (D): CA 54.513 54.513 54.936 -0.423 RESID 368 (D): CB 41.326 41.326 40.051 1.275 RESID 368 (D): H 8.199 8.199 8.694 -0.495 RESID 369 (I): N 120.668 120.668 116.584 4.084 RESID 369 (I): HA 4.218 4.218 3.875 0.343 RESID 369 (I): CA 61.584 61.584 63.958 -2.374 RESID 369 (I): CB 38.768 38.768 37.707 1.061 RESID 369 (I): H 8.138 8.138 8.352 -0.214 RESID 370 (T): N 117.564 117.564 109.763 7.801 RESID 370 (T): HA 4.322 4.322 4.473 -0.151 RESID 370 (T): CA 62.332 62.332 60.310 2.022 RESID 370 (T): CB 69.946 69.946 70.706 -0.760 RESID 370 (T): H 8.230 8.230 7.570 0.660 RESID 371 (S): N 118.467 118.467 115.995 2.472 RESID 371 (S): HA 4.445 4.445 4.841 -0.396 RESID 371 (S): CA 58.274 58.274 57.901 0.373 RESID 371 (S): CB 63.996 63.996 62.486 1.510 RESID 371 (S): H 8.158 8.158 8.416 -0.258 RESID 372 (I): N 123.959 123.959 120.616 3.343 RESID 372 (I): CA 58.716 58.716 63.058 -4.342 RESID 372 (I): CB 38.919 38.919 35.992 2.927 RESID 372 (I): H 8.112 8.112 8.009 0.103 RESID 373 (P): HA 4.352 4.352 4.463 -0.111 RESID 373 (P): CA 63.181 63.181 61.893 1.288 RESID 373 (P): CB 31.707 31.707 30.409 1.298 RESID 374 (E): N 119.349 119.349 122.099 -2.750 RESID 374 (E): HA 4.787 4.787 4.440 0.347 RESID 374 (E): CA 55.317 55.317 55.466 -0.149 RESID 374 (E): CB 33.591 33.591 30.915 2.676 RESID 374 (E): H 8.017 8.017 8.202 -0.185 RESID 375 (L): N 122.288 122.288 125.223 -2.935 RESID 375 (L): HA 4.478 4.478 4.678 -0.200 RESID 375 (L): CA 53.930 53.930 54.920 -0.990 RESID 375 (L): CB 44.656 44.656 44.549 0.107 RESID 375 (L): H 8.036 8.036 8.492 -0.456 RESID 376 (A): N 125.461 125.461 126.503 -1.042 RESID 376 (A): HA 5.246 5.246 5.136 0.110 RESID 376 (A): CA 51.745 51.745 51.528 0.217 RESID 376 (A): CB 21.586 21.586 22.394 -0.808 RESID 376 (A): H 8.181 8.181 8.163 0.018 RESID 377 (D): N 122.242 122.242 120.445 1.797 RESID 377 (D): HA 4.319 4.319 4.978 -0.659 RESID 377 (D): CA 53.752 53.752 54.249 -0.497 RESID 377 (D): CB 46.639 46.639 44.761 1.878 RESID 377 (D): H 8.326 8.326 8.976 -0.650 RESID 378 (Y): N 118.961 118.961 117.783 1.178 RESID 378 (Y): HA 5.391 5.391 5.267 0.124 RESID 378 (Y): CA 59.581 59.581 55.864 3.717 RESID 378 (Y): CB 39.023 39.023 40.103 -1.080 RESID 378 (Y): H 8.869 8.869 8.117 0.752 RESID 379 (I): N 125.214 125.214 117.826 7.388 RESID 379 (I): HA 4.330 4.330 4.643 -0.313 RESID 379 (I): CA 58.732 58.732 58.581 0.151 RESID 379 (I): CB 40.976 40.976 41.894 -0.918 RESID 379 (I): H 8.608 8.608 7.844 0.764 RESID 380 (K): N 122.917 122.917 119.737 3.180 RESID 380 (K): HA 5.112 5.112 4.881 0.231 RESID 380 (K): CA 55.836 55.836 54.488 1.348 RESID 380 (K): CB 35.025 35.025 33.421 1.604 RESID 380 (K): H 7.424 7.424 8.625 -1.201 RESID 381 (V): N 122.839 122.839 121.134 1.705 RESID 381 (V): HA 5.263 5.263 4.562 0.701 RESID 381 (V): CA 61.516 61.516 60.657 0.859 RESID 381 (V): CB 35.148 35.148 35.875 -0.727 RESID 381 (V): H 9.223 9.223 7.867 1.356 RESID 382 (F): N 129.509 129.509 127.710 1.799 RESID 382 (F): HA 4.843 4.843 4.843 -0.000 RESID 382 (F): CA 55.505 55.505 56.647 -1.142 RESID 382 (F): CB 42.862 42.862 42.325 0.537 RESID 382 (F): H 9.451 9.451 8.072 1.379 RESID 383 (K): N 126.417 126.417 126.352 0.065 RESID 383 (K): CA 52.841 52.841 52.240 0.601 RESID 383 (K): CB 33.219 33.219 33.634 -0.415 RESID 383 (K): H 7.582 7.582 8.368 -0.786 RESID 384 (P): CA 63.697 63.697 63.495 0.202 RESID 384 (P): CB 31.969 31.969 32.079 -0.110 RESID 385 (K): N 118.026 118.026 116.394 1.632 RESID 385 (K): HA 4.215 4.215 4.006 0.209 RESID 385 (K): CA 56.345 56.345 56.663 -0.318 RESID 385 (K): CB 33.033 33.033 31.922 1.111 RESID 385 (K): H 8.138 8.138 8.066 0.072 RESID 386 (K): N 120.816 120.816 121.394 -0.578 RESID 386 (K): HA 4.186 4.186 4.164 0.022 RESID 386 (K): CA 56.862 56.862 57.747 -0.885 RESID 386 (K): CB 32.827 32.827 32.657 0.170 RESID 386 (K): H 7.727 7.727 8.463 -0.736 RESID 387 (L): N 121.214 121.214 119.882 1.332 RESID 387 (L): HA 4.168 4.168 4.440 -0.272 RESID 387 (L): CA 56.508 56.508 57.297 -0.790 RESID 387 (L): CB 41.642 41.642 42.608 -0.966 RESID 387 (L): H 8.241 8.241 8.272 -0.031 RESID 388 (T): N 112.798 112.798 109.311 3.487 RESID 388 (T): HA 4.313 4.313 4.282 0.031 RESID 388 (T): CA 61.795 61.795 61.940 -0.145 RESID 388 (T): CB 69.875 69.875 69.247 0.628 RESID 388 (T): H 7.700 7.700 7.722 -0.022 RESID 389 (L): N 124.091 124.091 120.869 3.222 RESID 389 (L): HA 4.354 4.354 4.056 0.298 RESID 389 (L): CA 55.533 55.533 56.645 -1.112 RESID 389 (L): CB 42.298 42.298 42.002 0.296 RESID 389 (L): H 8.260 8.260 7.938 0.322 RESID 390 (K): N 121.153 121.153 117.931 3.222 RESID 390 (K): HA 4.320 4.320 4.447 -0.127 RESID 390 (K): CA 56.211 56.211 55.868 0.342 RESID 390 (K): CB 33.675 33.675 33.468 0.207 RESID 390 (K): H 8.202 8.202 8.323 -0.121 RESID 391 (G): N 107.270 107.270 109.313 -2.043 RESID 391 (G): CA 44.875 44.875 45.548 -0.673 RESID 391 (G): H 7.876 7.876 7.765 0.111 RESID 392 (Y): N 118.471 118.471 118.416 0.055 RESID 392 (Y): HA 4.446 4.446 4.187 0.259 RESID 392 (Y): CA 59.047 59.047 59.499 -0.452 RESID 392 (Y): CB 39.825 39.825 36.947 2.878 RESID 392 (Y): H 8.183 8.183 8.411 -0.228 RESID 393 (K): N 122.833 122.833 123.543 -0.710 RESID 393 (K): HA 4.515 4.515 4.661 -0.146 RESID 393 (K): CA 55.174 55.174 55.539 -0.366 RESID 393 (K): CB 35.720 35.720 36.329 -0.609 RESID 393 (K): H 8.731 8.731 7.691 1.040 RESID 394 (Q): N 124.759 124.759 124.744 0.015 RESID 394 (Q): HA 4.678 4.678 4.704 -0.026 RESID 394 (Q): CA 56.607 56.607 54.950 1.657 RESID 394 (Q): CB 31.048 31.048 28.965 2.083 RESID 394 (Q): H 8.776 8.776 8.540 0.236 RESID 395 (Y): N 125.112 125.112 122.486 2.626 RESID 395 (Y): HA 5.074 5.074 4.431 0.643 RESID 395 (Y): CA 57.164 57.164 54.895 2.269 RESID 395 (Y): CB 42.672 42.672 40.489 2.183 RESID 395 (Y): H 8.774 8.774 7.850 0.924 RESID 396 (W): N 122.638 122.638 122.179 0.459 RESID 396 (W): HA 4.682 4.682 5.508 -0.826 RESID 396 (W): CA 57.218 57.218 53.540 3.678 RESID 396 (W): CB 29.504 29.504 28.087 1.417 RESID 396 (W): H 8.975 8.975 7.242 1.733 RESID 397 (C): N 127.146 127.146 122.583 4.563 RESID 397 (C): CA 57.367 57.367 57.511 -0.144 RESID 397 (C): CB 31.706 31.706 30.313 1.393 RESID 397 (C): H 8.804 8.804 8.414 0.390 RESID 398 (T): N 110.578 110.578 113.541 -2.963 RESID 398 (T): HA 5.358 5.358 5.324 0.034 RESID 398 (T): CA 58.704 58.704 60.512 -1.808 RESID 398 (T): CB 71.833 71.833 71.971 -0.138 RESID 398 (T): H 9.090 9.090 8.389 0.701 RESID 399 (F): N 127.322 127.322 126.877 0.445 RESID 399 (F): HA 4.953 4.953 4.764 0.189 RESID 399 (F): CA 56.246 56.246 57.221 -0.976 RESID 399 (F): CB 42.185 42.185 40.294 1.891 RESID 399 (F): H 8.846 8.846 8.255 0.591 RESID 400 (K): N 125.391 125.391 126.849 -1.458 RESID 400 (K): HA 4.527 4.527 4.496 0.031 RESID 400 (K): CA 55.977 55.977 56.055 -0.078 RESID 400 (K): CB 35.915 35.915 33.934 1.981 RESID 400 (K): H 8.252 8.252 7.832 0.420 RESID 401 (D): N 125.083 125.083 117.199 7.884 RESID 401 (D): HA 4.078 4.078 4.389 -0.311 RESID 401 (D): CA 57.483 57.483 57.799 -0.316 RESID 401 (D): CB 39.521 39.521 40.541 -1.020 RESID 401 (D): H 9.408 9.408 8.621 0.787 RESID 402 (T): N 112.024 112.024 107.123 4.901 RESID 402 (T): HA 4.767 4.767 4.545 0.222 RESID 402 (T): CA 60.811 60.811 61.767 -0.956 RESID 402 (T): CB 68.823 68.823 69.493 -0.670 RESID 402 (T): H 8.224 8.224 8.048 0.176 RESID 403 (S): N 116.142 116.142 114.732 1.410 RESID 403 (S): HA 5.428 5.428 4.812 0.616 RESID 403 (S): CA 58.297 58.297 56.978 1.319 RESID 403 (S): CB 66.409 66.409 66.502 -0.093 RESID 403 (S): H 8.197 8.197 7.519 0.678 RESID 404 (I): N 122.292 122.292 119.646 2.646 RESID 404 (I): HA 4.929 4.929 4.718 0.211 RESID 404 (I): CA 59.804 59.804 58.457 1.347 RESID 404 (I): CB 41.420 41.420 39.768 1.652 RESID 404 (I): H 8.411 8.411 8.120 0.291 RESID 405 (S): N 122.244 122.244 115.669 6.575 RESID 405 (S): HA 4.966 4.966 5.018 -0.052 RESID 405 (S): CA 57.735 57.735 57.856 -0.121 RESID 405 (S): CB 65.388 65.388 66.329 -0.941 RESID 405 (S): H 8.752 8.752 8.160 0.592 RESID 406 (C): N 120.004 120.004 120.931 -0.927 RESID 406 (C): HA 4.967 4.967 4.932 0.035 RESID 406 (C): CA 57.058 57.058 57.575 -0.517 RESID 406 (C): CB 29.440 29.440 29.722 -0.282 RESID 406 (C): H 8.470 8.470 8.133 0.337 RESID 407 (Y): N 122.704 122.704 126.028 -3.324 RESID 407 (Y): HA 5.023 5.023 5.092 -0.069 RESID 407 (Y): CA 56.983 56.983 56.795 0.188 RESID 407 (Y): CB 41.574 41.574 41.111 0.464 RESID 407 (Y): H 10.013 10.013 8.864 1.149 RESID 408 (K): N 121.897 121.897 121.758 0.139 RESID 408 (K): HA 4.346 4.346 4.519 -0.173 RESID 408 (K): CA 60.019 60.019 56.620 3.399 RESID 408 (K): CB 32.712 32.712 33.784 -1.072 RESID 408 (K): H 9.734 9.734 8.539 1.195 RESID 409 (S): N 106.720 106.720 113.176 -6.456 RESID 409 (S): HA 4.776 4.776 5.014 -0.238 RESID 409 (S): CA 57.180 57.180 57.755 -0.575 RESID 409 (S): CB 65.870 65.870 65.785 0.085 RESID 409 (S): H 7.518 7.518 7.982 -0.464 RESID 410 (K): N 122.302 122.302 124.531 -2.229 RESID 410 (K): CA 59.234 59.234 58.738 0.496 RESID 410 (K): CB 32.299 32.299 32.373 -0.074 RESID 410 (K): H 8.195 8.195 9.004 -0.809 RESID 411 (E): N 118.983 118.983 119.500 -0.517 RESID 411 (E): HA 4.782 4.782 4.265 0.517 RESID 411 (E): CA 59.535 59.535 58.086 1.449 RESID 411 (E): CB 28.688 28.688 29.629 -0.941 RESID 411 (E): H 8.752 8.752 8.133 0.619 RESID 412 (E): N 118.384 118.384 118.701 -0.317 RESID 412 (E): HA 4.493 4.493 4.118 0.375 RESID 412 (E): CA 55.789 55.789 57.686 -1.897 RESID 412 (E): CB 30.005 30.005 28.492 1.513 RESID 412 (E): H 7.234 7.234 8.649 -1.415 RESID 413 (S): N 114.767 114.767 111.083 3.684 RESID 413 (S): CA 59.764 59.764 60.313 -0.549 RESID 413 (S): CB 62.965 62.965 62.872 0.093 RESID 413 (S): H 7.382 7.382 8.521 -1.139 RESID 414 (S): N 114.496 114.496 115.565 -1.069 RESID 414 (S): HA 4.560 4.560 4.672 -0.112 RESID 414 (S): CA 58.574 58.574 58.196 0.378 RESID 414 (S): CB 63.829 63.829 65.108 -1.279 RESID 414 (S): H 7.682 7.682 8.211 -0.529 RESID 415 (G): N 111.107 111.107 110.704 0.403 RESID 415 (G): CA 44.233 44.233 45.578 -1.345 RESID 415 (G): H 7.918 7.918 7.941 -0.023 RESID 416 (T): N 120.214 120.214 117.700 2.514 RESID 416 (T): CB 70.035 70.035 69.909 0.126 RESID 416 (T): H 8.622 8.622 8.116 0.506 RESID 417 (P): HA 4.475 4.475 4.464 0.011 RESID 417 (P): CA 63.045 63.045 62.441 0.604 RESID 417 (P): CB 31.578 31.578 32.129 -0.551 RESID 418 (A): N 125.591 125.591 123.090 2.501 RESID 418 (A): HA 3.956 3.956 4.160 -0.204 RESID 418 (A): CA 54.535 54.535 52.982 1.553 RESID 418 (A): CB 18.907 18.907 19.754 -0.847 RESID 418 (A): H 8.288 8.288 8.015 0.273 RESID 419 (H): N 108.119 108.119 118.085 -9.966 RESID 419 (H): HA 4.622 4.622 4.691 -0.069 RESID 419 (H): CA 54.580 54.580 55.754 -1.174 RESID 419 (H): CB 34.219 34.219 32.147 2.072 RESID 419 (H): H 7.072 7.072 7.867 -0.795 RESID 420 (Q): N 123.083 123.083 125.151 -2.068 RESID 420 (Q): HA 5.155 5.155 4.657 0.498 RESID 420 (Q): CA 55.504 55.504 55.263 0.241 RESID 420 (Q): CB 32.490 32.490 30.118 2.372 RESID 420 (Q): H 8.669 8.669 8.671 -0.002 RESID 421 (M): N 122.330 122.330 120.247 2.083 RESID 421 (M): HA 4.621 4.621 4.822 -0.201 RESID 421 (M): CA 54.892 54.892 54.820 0.072 RESID 421 (M): CB 35.650 35.650 35.438 0.212 RESID 421 (M): H 8.995 8.995 7.904 1.091 RESID 422 (N): N 123.220 123.220 119.241 3.979 RESID 422 (N): HA 4.948 4.948 4.768 0.180 RESID 422 (N): CA 52.631 52.631 52.659 -0.028 RESID 422 (N): CB 38.739 38.739 38.295 0.444 RESID 422 (N): H 8.728 8.728 8.589 0.139 RESID 423 (L): N 126.072 126.072 123.569 2.503 RESID 423 (L): HA 4.116 4.116 4.120 -0.004 RESID 423 (L): CA 56.613 56.613 55.636 0.977 RESID 423 (L): CB 42.457 42.457 42.211 0.246 RESID 423 (L): H 8.942 8.942 8.347 0.595 RESID 424 (R): N 121.977 121.977 117.254 4.723 RESID 424 (R): HA 4.372 4.372 3.950 0.422 RESID 424 (R): CA 59.034 59.034 56.979 2.055 RESID 424 (R): CB 29.610 29.610 29.362 0.248 RESID 424 (R): H 8.000 8.000 7.671 0.329 RESID 425 (G): N 114.852 114.852 107.084 7.768 RESID 425 (G): CA 45.810 45.810 45.512 0.298 RESID 425 (G): H 9.033 9.033 8.695 0.338 RESID 426 (C): N 117.102 117.102 117.903 -0.801 RESID 426 (C): HA 4.899 4.899 4.337 0.562 RESID 426 (C): CA 57.760 57.760 58.852 -1.092 RESID 426 (C): CB 28.824 28.824 28.079 0.745 RESID 426 (C): H 8.248 8.248 7.730 0.518 RESID 427 (E): N 119.501 119.501 124.370 -4.869 RESID 427 (E): HA 4.777 4.777 4.609 0.168 RESID 427 (E): CA 55.391 55.391 55.222 0.169 RESID 427 (E): CB 31.938 31.938 31.813 0.125 RESID 427 (E): H 8.449 8.449 8.827 -0.378 RESID 428 (V): N 125.286 125.286 120.955 4.331 RESID 428 (V): HA 4.890 4.890 4.923 -0.033 RESID 428 (V): CA 60.752 60.752 59.350 1.402 RESID 428 (V): CB 33.975 33.975 33.535 0.439 RESID 428 (V): H 8.624 8.624 8.573 0.051 RESID 429 (T): N 124.132 124.132 121.215 2.917 RESID 429 (T): CA 59.338 59.338 59.454 -0.116 RESID 429 (T): CB 72.021 72.021 69.352 2.669 RESID 429 (T): H 9.247 9.247 8.577 0.670 RESID 430 (P): HA 4.649 4.649 4.548 0.101 RESID 430 (P): CA 62.738 62.738 62.507 0.231 RESID 430 (P): CB 33.568 33.568 32.101 1.467 RESID 431 (D): N 122.066 122.066 124.870 -2.804 RESID 431 (D): HA 4.647 4.647 4.816 -0.169 RESID 431 (D): CA 54.669 54.669 54.332 0.337 RESID 431 (D): CB 42.105 42.105 42.727 -0.622 RESID 431 (D): H 8.250 8.250 8.755 -0.505 RESID 432 (V): N 121.874 121.874 123.062 -1.188 RESID 432 (V): HA 4.499 4.499 4.602 -0.103 RESID 432 (V): CA 60.088 60.088 60.558 -0.470 RESID 432 (V): CB 35.032 35.032 33.754 1.278 RESID 432 (V): H 8.305 8.305 7.965 0.340 RESID 433 (N): N 124.366 124.366 128.574 -4.208 RESID 433 (N): HA 4.682 4.682 5.011 -0.329 RESID 433 (N): CA 52.761 52.761 52.099 0.662 RESID 433 (N): CB 40.279 40.279 39.354 0.925 RESID 433 (N): H 8.637 8.637 8.146 0.491 RESID 434 (I): N 126.786 126.786 119.614 7.172 RESID 434 (I): HA 3.371 3.371 4.035 -0.664 RESID 434 (I): CA 64.518 64.518 63.785 0.733 RESID 434 (I): CB 37.175 37.175 37.963 -0.788 RESID 434 (I): H 8.943 8.943 8.428 0.515 RESID 435 (S): N 118.305 118.305 118.081 0.224 RESID 435 (S): CA 61.633 61.633 60.901 0.732 RESID 435 (S): CB 62.435 62.435 62.535 -0.100 RESID 435 (S): H 8.578 8.578 8.280 0.298 RESID 436 (G): N 107.443 107.443 106.603 0.840 RESID 436 (G): CA 44.861 44.861 44.533 0.327 RESID 436 (G): H 7.620 7.620 8.066 -0.446 RESID 437 (Q): N 116.895 116.895 116.853 0.042 RESID 437 (Q): HA 3.290 3.290 3.969 -0.679 RESID 437 (Q): CA 56.701 56.701 56.879 -0.178 RESID 437 (Q): CB 26.745 26.745 25.632 1.113 RESID 437 (Q): H 7.798 7.798 8.287 -0.489 RESID 438 (K): N 119.308 119.308 118.369 0.939 RESID 438 (K): HA 4.142 4.142 4.145 -0.003 RESID 438 (K): CA 55.043 55.043 54.830 0.214 RESID 438 (K): CB 33.945 33.945 33.130 0.815 RESID 438 (K): H 7.522 7.522 8.122 -0.600 RESID 439 (F): N 125.905 125.905 121.088 4.817 RESID 439 (F): HA 4.211 4.211 4.434 -0.223 RESID 439 (F): CA 55.639 55.639 54.092 1.547 RESID 439 (F): CB 38.929 38.929 38.795 0.134 RESID 439 (F): H 8.461 8.461 7.742 0.719 RESID 440 (N): N 120.787 120.787 122.583 -1.796 RESID 440 (N): CA 51.913 51.913 52.508 -0.595 RESID 440 (N): CB 40.803 40.803 41.368 -0.565 RESID 440 (N): H 7.638 7.638 8.553 -0.915 RESID 441 (I): N 123.421 123.421 126.142 -2.721 RESID 441 (I): HA 4.171 4.171 4.614 -0.443 RESID 441 (I): CA 61.567 61.567 59.235 2.332 RESID 441 (I): CB 41.487 41.487 40.987 0.500 RESID 441 (I): H 9.550 9.550 8.629 0.921 RESID 442 (K): N 126.267 126.267 129.016 -2.749 RESID 442 (K): HA 4.462 4.462 4.665 -0.203 RESID 442 (K): CA 56.383 56.383 55.517 0.866 RESID 442 (K): CB 32.987 32.987 34.136 -1.149 RESID 442 (K): H 8.703 8.703 8.183 0.520 RESID 443 (L): N 125.194 125.194 125.975 -0.781 RESID 443 (L): HA 5.272 5.272 4.920 0.352 RESID 443 (L): CA 53.349 53.349 52.982 0.367 RESID 443 (L): CB 44.704 44.704 42.657 2.047 RESID 443 (L): H 9.223 9.223 8.932 0.291 RESID 444 (L): N 122.753 122.753 128.656 -5.903 RESID 444 (L): HA 5.014 5.014 5.099 -0.085 RESID 444 (L): CA 53.918 53.918 53.130 0.788 RESID 444 (L): CB 43.624 43.624 46.254 -2.630 RESID 444 (L): H 8.420 8.420 8.399 0.021 RESID 445 (I): N 125.584 125.584 124.006 1.578 RESID 445 (I): CA 58.285 58.285 58.125 0.160 RESID 445 (I): CB 41.036 41.036 42.408 -1.372 RESID 445 (I): H 9.010 9.010 8.025 0.985 RESID 446 (P): HA 4.919 4.919 4.756 0.163 RESID 446 (P): CA 64.033 64.033 62.321 1.712 RESID 446 (P): CB 31.947 31.947 31.691 0.256 RESID 447 (V): N 119.780 119.780 116.832 2.948 RESID 447 (V): HA 4.503 4.503 4.532 -0.029 RESID 447 (V): CA 60.342 60.342 59.947 0.395 RESID 447 (V): CB 35.266 35.266 34.368 0.898 RESID 447 (V): H 8.304 8.304 8.392 -0.088 RESID 448 (A): N 125.178 125.178 121.882 3.296 RESID 448 (A): HA 3.975 3.975 4.200 -0.225 RESID 448 (A): CA 55.561 55.561 54.523 1.038 RESID 448 (A): CB 17.988 17.988 18.464 -0.476 RESID 448 (A): H 8.526 8.526 8.459 0.067 RESID 449 (E): N 114.625 114.625 118.365 -3.740 RESID 449 (E): HA 4.290 4.290 4.132 0.158 RESID 449 (E): CA 56.731 56.731 57.310 -0.579 RESID 449 (E): CB 29.260 29.260 29.887 -0.626 RESID 449 (E): H 8.402 8.402 8.638 -0.236 RESID 450 (G): N 109.432 109.432 106.322 3.110 RESID 450 (G): CA 45.837 45.837 44.842 0.995 RESID 450 (G): H 7.711 7.711 7.802 -0.091 RESID 451 (M): N 121.382 121.382 119.672 1.710 RESID 451 (M): HA 5.076 5.076 4.998 0.078 RESID 451 (M): CA 53.860 53.860 54.958 -1.097 RESID 451 (M): CB 35.942 35.942 36.667 -0.725 RESID 451 (M): H 8.355 8.355 8.064 0.291 RESID 452 (N): N 123.538 123.538 123.239 0.299 RESID 452 (N): HA 4.953 4.953 4.800 0.153 RESID 452 (N): CA 51.748 51.748 52.562 -0.814 RESID 452 (N): CB 40.642 40.642 38.395 2.247 RESID 452 (N): H 9.338 9.338 8.940 0.398 RESID 453 (E): N 125.978 125.978 124.110 1.868 RESID 453 (E): HA 5.344 5.344 4.283 1.061 RESID 453 (E): CA 55.273 55.273 56.658 -1.385 RESID 453 (E): CB 31.743 31.743 29.876 1.867 RESID 453 (E): H 8.168 8.168 8.022 0.146 RESID 454 (I): N 126.776 126.776 123.186 3.590 RESID 454 (I): HA 4.566 4.566 3.526 1.040 RESID 454 (I): CA 60.048 60.048 59.620 0.428 RESID 454 (I): CB 42.262 42.262 42.043 0.219 RESID 454 (I): H 9.000 9.000 8.300 0.700 RESID 455 (W): N 125.987 125.987 122.647 3.340 RESID 455 (W): HA 4.592 4.592 5.058 -0.466 RESID 455 (W): CA 53.790 53.790 55.869 -2.079 RESID 455 (W): CB 31.386 31.386 32.245 -0.859 RESID 455 (W): H 9.278 9.278 7.808 1.470 RESID 456 (L): N 120.912 120.912 117.714 3.198 RESID 456 (L): HA 5.362 5.362 5.212 0.150 RESID 456 (L): CA 53.216 53.216 53.163 0.054 RESID 456 (L): CB 43.594 43.594 43.854 -0.260 RESID 456 (L): H 9.534 9.534 8.109 1.425 RESID 457 (R): N 123.669 123.669 121.282 2.387 RESID 457 (R): HA 5.271 5.271 4.475 0.796 RESID 457 (R): CA 55.417 55.417 55.625 -0.208 RESID 457 (R): CB 33.262 33.262 32.286 0.976 RESID 457 (R): H 9.439 9.439 8.058 1.381 RESID 458 (C): N 125.273 125.273 119.362 5.911 RESID 458 (C): HA 4.698 4.698 4.817 -0.119 RESID 458 (C): CA 58.792 58.792 57.425 1.367 RESID 458 (C): CB 30.403 30.403 28.951 1.452 RESID 458 (C): H 8.652 8.652 8.425 0.227 RESID 459 (D): N 119.661 119.661 119.874 -0.213 RESID 459 (D): HA 4.740 4.740 4.711 0.029 RESID 459 (D): CA 56.228 56.228 55.029 1.199 RESID 459 (D): CB 43.585 43.585 43.087 0.498 RESID 459 (D): H 9.116 9.116 9.090 0.026 RESID 460 (N): N 109.173 109.173 115.557 -6.384 RESID 460 (N): HA 4.372 4.372 5.098 -0.726 RESID 460 (N): CA 52.014 52.014 53.046 -1.032 RESID 460 (N): CB 40.811 40.811 39.535 1.276 RESID 460 (N): H 7.054 7.054 7.932 -0.878 RESID 461 (E): N 119.220 119.220 120.332 -1.112 RESID 461 (E): CA 60.044 60.044 59.692 0.352 RESID 461 (E): CB 29.768 29.768 29.076 0.692 RESID 461 (E): H 8.937 8.937 8.950 -0.013 RESID 462 (K): N 120.647 120.647 118.716 1.931 RESID 462 (K): HA 4.645 4.645 4.096 0.549 RESID 462 (K): CA 60.536 60.536 58.885 1.651 RESID 462 (K): CB 32.228 32.228 31.801 0.427 RESID 462 (K): H 8.033 8.033 8.278 -0.245 RESID 463 (Q): N 121.938 121.938 119.527 2.411 RESID 463 (Q): HA 4.400 4.400 4.048 0.352 RESID 463 (Q): CA 59.395 59.395 59.193 0.202 RESID 463 (Q): CB 32.214 32.214 28.871 3.343 RESID 463 (Q): H 8.372 8.372 8.637 -0.265 RESID 464 (Y): N 117.422 117.422 120.183 -2.761 RESID 464 (Y): HA 4.616 4.616 4.137 0.479 RESID 464 (Y): CA 61.677 61.677 60.594 1.083 RESID 464 (Y): CB 38.859 38.859 37.791 1.068 RESID 464 (Y): H 8.221 8.221 7.919 0.302 RESID 465 (A): N 120.655 120.655 119.803 0.852 RESID 465 (A): HA 3.715 3.715 3.898 -0.183 RESID 465 (A): CA 55.913 55.913 54.974 0.939 RESID 465 (A): CB 18.802 18.802 18.660 0.142 RESID 465 (A): H 8.637 8.637 7.688 0.949 RESID 466 (H): N 112.871 112.871 116.823 -3.952 RESID 466 (H): HA 4.141 4.141 4.384 -0.243 RESID 466 (H): CA 60.627 60.627 60.031 0.596 RESID 466 (H): CB 28.858 28.858 29.777 -0.919 RESID 466 (H): H 7.852 7.852 8.210 -0.358 RESID 467 (W): N 121.317 121.317 119.231 2.086 RESID 467 (W): HA 3.695 3.695 4.518 -0.823 RESID 467 (W): CA 62.342 62.342 60.671 1.671 RESID 467 (W): CB 27.505 27.505 29.644 -2.139 RESID 467 (W): H 8.668 8.668 7.864 0.804 RESID 468 (M): N 122.346 122.346 120.014 2.332 RESID 468 (M): HA 4.086 4.086 3.897 0.189 RESID 468 (M): CA 58.743 58.743 58.987 -0.244 RESID 468 (M): CB 31.402 31.402 31.664 -0.262 RESID 468 (M): H 9.790 9.790 7.774 2.016 RESID 469 (A): N 119.758 119.758 122.039 -2.281 RESID 469 (A): HA 3.705 3.705 4.331 -0.626 RESID 469 (A): CA 56.129 56.129 54.519 1.610 RESID 469 (A): CB 20.405 20.405 18.250 2.155 RESID 469 (A): H 7.702 7.702 7.573 0.129 RESID 470 (A): N 119.233 119.233 121.758 -2.525 RESID 470 (A): HA 3.546 3.546 3.801 -0.255 RESID 470 (A): CA 55.821 55.821 55.080 0.741 RESID 470 (A): CB 16.732 16.732 17.844 -1.112 RESID 470 (A): H 7.156 7.156 7.715 -0.559 RESID 471 (C): N 116.736 116.736 117.387 -0.651 RESID 471 (C): HA 4.057 4.057 4.151 -0.094 RESID 471 (C): CA 64.571 64.571 64.480 0.091 RESID 471 (C): CB 27.393 27.393 27.222 0.171 RESID 471 (C): H 8.256 8.256 8.925 -0.669 RESID 472 (R): N 118.644 118.644 120.150 -1.506 RESID 472 (R): HA 3.734 3.734 3.962 -0.228 RESID 472 (R): CA 60.204 60.204 59.437 0.767 RESID 472 (R): CB 30.317 30.317 30.107 0.210 RESID 472 (R): H 8.403 8.403 7.528 0.875 RESID 473 (L): N 121.877 121.877 120.490 1.387 RESID 473 (L): HA 3.800 3.800 3.953 -0.153 RESID 473 (L): CA 59.855 59.855 58.143 1.712 RESID 473 (L): CB 40.420 40.420 40.874 -0.454 RESID 473 (L): H 7.916 7.916 8.286 -0.370 RESID 474 (A): N 122.765 122.765 120.027 2.738 RESID 474 (A): HA 4.480 4.480 4.120 0.360 RESID 474 (A): CA 55.261 55.261 54.492 0.769 RESID 474 (A): CB 19.875 19.875 18.231 1.644 RESID 474 (A): H 8.393 8.393 8.717 -0.324 RESID 475 (S): N 113.613 113.613 112.674 0.939 RESID 475 (S): HA 4.782 4.782 4.260 0.522 RESID 475 (S): CA 61.090 61.090 60.951 0.139 RESID 475 (S): CB 63.612 63.612 63.235 0.377 RESID 475 (S): H 8.150 8.150 8.023 0.127 RESID 476 (K): N 118.734 118.734 117.898 0.836 RESID 476 (K): HA 4.553 4.553 4.253 0.300 RESID 476 (K): CA 55.144 55.144 56.706 -1.562 RESID 476 (K): CB 32.591 32.591 32.194 0.397 RESID 476 (K): H 7.239 7.239 8.009 -0.770 RESID 477 (G): N 107.818 107.818 107.166 0.652 RESID 477 (G): CA 45.986 45.986 45.322 0.664 RESID 477 (G): H 8.401 8.401 7.580 0.821 RESID 478 (K): N 120.938 120.938 121.465 -0.527 RESID 478 (K): HA 4.573 4.573 4.504 0.069 RESID 478 (K): CA 54.847 54.847 54.880 -0.033 RESID 478 (K): CB 35.321 35.321 34.316 1.005 RESID 478 (K): H 8.142 8.142 7.995 0.147 RESID 479 (T): N 108.076 108.076 112.664 -4.588 RESID 479 (T): HA 4.671 4.671 4.286 0.385 RESID 479 (T): CA 59.191 59.191 60.511 -1.320 RESID 479 (T): CB 72.228 72.228 70.098 2.130 RESID 479 (T): H 7.926 7.926 7.957 -0.031 RESID 480 (M): N 116.403 116.403 118.213 -1.810 RESID 480 (M): HA 3.352 3.352 4.046 -0.694 RESID 480 (M): CA 57.947 57.947 55.706 2.240 RESID 480 (M): CB 33.920 33.920 29.710 4.210 RESID 480 (M): H 8.899 8.899 8.236 0.663 RESID 481 (A): N 117.786 117.786 119.833 -2.047 RESID 481 (A): HA 4.084 4.084 4.124 -0.040 RESID 481 (A): CA 52.595 52.595 51.810 0.785 RESID 481 (A): CB 19.062 19.062 19.289 -0.227 RESID 481 (A): H 7.645 7.645 7.842 -0.197 RESID 482 (D): N 120.348 120.348 119.065 1.283 RESID 482 (D): CB 44.616 44.616 42.836 1.780 RESID 482 (D): H 7.887 7.887 7.244 0.643 RESID 483 (S): HA 4.223 4.223 4.289 -0.066 RESID 483 (S): CA 61.455 61.455 61.077 0.378 RESID 483 (S): CB 62.996 62.996 62.949 0.047 RESID 484 (S): N 116.845 116.845 118.791 -1.946 RESID 484 (S): HA 4.321 4.321 4.202 0.119 RESID 484 (S): CA 60.584 60.584 61.262 -0.678 RESID 484 (S): CB 64.314 64.314 63.040 1.274 RESID 484 (S): H 8.875 8.875 8.408 0.467 RESID 485 (Y): N 124.153 124.153 121.623 2.530 RESID 485 (Y): HA 3.880 3.880 4.234 -0.354 RESID 485 (Y): CA 63.314 63.314 60.388 2.926 RESID 485 (Y): CB 37.741 37.741 37.011 0.730 RESID 485 (Y): H 8.018 8.018 7.903 0.115 RESID 486 (N): N 115.339 115.339 118.165 -2.826 RESID 486 (N): HA 3.941 3.941 3.590 0.351 RESID 486 (N): CA 56.706 56.706 56.100 0.606 RESID 486 (N): CB 38.056 38.056 37.922 0.134 RESID 486 (N): H 8.665 8.665 7.636 1.029 RESID 487 (L): N 119.454 119.454 119.527 -0.073 RESID 487 (L): HA 3.938 3.938 4.008 -0.070 RESID 487 (L): CA 57.670 57.670 57.960 -0.290 RESID 487 (L): CB 41.568 41.568 41.614 -0.046 RESID 487 (L): H 7.105 7.105 8.130 -1.025 RESID 488 (E): N 121.189 121.189 119.076 2.113 RESID 488 (E): HA 4.030 4.030 4.010 0.020 RESID 488 (E): CA 59.035 59.035 59.403 -0.368 RESID 488 (E): CB 29.085 29.085 29.568 -0.483 RESID 488 (E): H 8.053 8.053 7.695 0.358 RESID 489 (V): N 119.073 119.073 116.960 2.113 RESID 489 (V): HA 3.018 3.018 3.639 -0.621 RESID 489 (V): CA 67.322 67.322 66.071 1.251 RESID 489 (V): CB 31.659 31.659 31.567 0.092 RESID 489 (V): H 7.769 7.769 7.644 0.125 RESID 490 (Q): N 116.214 116.214 117.865 -1.651 RESID 490 (Q): HA 3.832 3.832 4.002 -0.170 RESID 490 (Q): CA 58.756 58.756 58.433 0.323 RESID 490 (Q): CB 28.112 28.112 27.838 0.274 RESID 490 (Q): H 7.542 7.542 8.319 -0.777 RESID 491 (N): N 120.003 120.003 117.606 2.397 RESID 491 (N): HA 4.419 4.419 4.634 -0.215 RESID 491 (N): CA 56.160 56.160 56.047 0.113 RESID 491 (N): CB 38.060 38.060 38.700 -0.640 RESID 491 (N): H 8.582 8.582 7.284 1.298 RESID 492 (I): N 122.365 122.365 120.602 1.763 RESID 492 (I): CA 65.753 65.753 63.441 2.312 RESID 492 (I): CB 38.146 38.146 36.833 1.313 RESID 492 (I): H 8.186 8.186 7.479 0.707 RESID 493 (L): N 119.597 119.597 119.599 -0.002 RESID 493 (L): HA 4.005 4.005 3.895 0.110 RESID 493 (L): CA 58.859 58.859 58.160 0.699 RESID 493 (L): CB 41.536 41.536 41.367 0.169 RESID 493 (L): H 8.224 8.224 7.791 0.433 RESID 494 (S): N 114.884 114.884 114.970 -0.086 RESID 494 (S): HA 4.430 4.430 4.132 0.298 RESID 494 (S): CA 62.072 62.072 61.698 0.374 RESID 494 (S): CB 62.703 62.703 62.814 -0.111 RESID 494 (S): H 8.464 8.464 7.497 0.967 RESID 495 (F): N 123.047 123.047 120.074 2.973 RESID 495 (F): HA 4.377 4.377 4.293 0.084 RESID 495 (F): CA 60.913 60.913 61.806 -0.893 RESID 495 (F): CB 39.050 39.050 38.748 0.302 RESID 495 (F): H 7.915 7.915 8.931 -1.016 RESID 496 (L): N 119.311 119.311 119.674 -0.363 RESID 496 (L): HA 3.905 3.905 4.283 -0.378 RESID 496 (L): CA 57.601 57.601 57.913 -0.312 RESID 496 (L): CB 41.901 41.901 41.045 0.856 RESID 496 (L): H 8.386 8.386 7.439 0.947 RESID 497 (K): N 117.550 117.550 117.145 0.405 RESID 497 (K): HA 3.940 3.940 4.008 -0.068 RESID 497 (K): CA 58.275 58.275 58.625 -0.350 RESID 497 (K): CB 32.494 32.494 32.463 0.031 RESID 497 (K): H 7.670 7.670 7.588 0.082 RESID 498 (M): N 116.106 116.106 116.187 -0.081 RESID 498 (M): HA 4.354 4.354 4.205 0.149 RESID 498 (M): CA 55.994 55.994 57.311 -1.317 RESID 498 (M): CB 32.772 32.772 33.211 -0.439 RESID 498 (M): H 7.421 7.421 7.407 0.014 RESID 499 (Q): N 118.651 118.651 114.376 4.275 RESID 499 (Q): HA 4.184 4.184 4.388 -0.204 RESID 499 (Q): CA 55.308 55.308 54.943 0.365 RESID 499 (Q): H 7.617 7.617 7.942 -0.325 N HA C CA CB H RESID 366 (M): 0.340 -0.245 ----- -0.769 0.144 -0.089 RESID 367 (G): 3.819 ----- ----- 0.961 ----- 0.299 RESID 368 (D): 3.926 0.345 ----- -0.423 1.275 -0.495 RESID 369 (I): 4.084 0.343 ----- -2.374 1.061 -0.214 RESID 370 (T): 7.801 -0.151 ----- 2.022 -0.760 0.660 RESID 371 (S): 2.472 -0.396 ----- 0.373 1.510 -0.258 RESID 372 (I): 3.343 ----- ----- -4.342 2.927 0.103 RESID 373 (P): ----- -0.111 ----- 1.288 1.298 ----- RESID 374 (E): -2.750 0.347 ----- -0.149 2.676 -0.185 RESID 375 (L): -2.935 -0.200 ----- -0.990 0.107 -0.456 RESID 376 (A): -1.042 0.110 ----- 0.217 -0.808 0.018 RESID 377 (D): 1.797 -0.659 ----- -0.497 1.878 -0.650 RESID 378 (Y): 1.178 0.124 ----- 3.717 -1.080 0.752 RESID 379 (I): 7.388 -0.313 ----- 0.151 -0.918 0.764 RESID 380 (K): 3.180 0.231 ----- 1.348 1.604 -1.201 RESID 381 (V): 1.705 0.701 ----- 0.859 -0.727 1.356 RESID 382 (F): 1.799 -0.000 ----- -1.142 0.537 1.379 RESID 383 (K): 0.065 ----- ----- 0.601 -0.415 -0.786 RESID 384 (P): ----- ----- ----- 0.202 -0.110 ----- RESID 385 (K): 1.632 0.209 ----- -0.318 1.111 0.072 RESID 386 (K): -0.578 0.022 ----- -0.885 0.170 -0.736 RESID 387 (L): 1.332 -0.272 ----- -0.790 -0.966 -0.031 RESID 388 (T): 3.487 0.031 ----- -0.145 0.628 -0.022 RESID 389 (L): 3.222 0.298 ----- -1.112 0.296 0.322 RESID 390 (K): 3.222 -0.127 ----- 0.342 0.207 -0.121 RESID 391 (G): -2.043 ----- ----- -0.673 ----- 0.111 RESID 392 (Y): 0.055 0.259 ----- -0.452 2.878 -0.228 RESID 393 (K): -0.710 -0.146 ----- -0.366 -0.609 1.040 RESID 394 (Q): 0.015 -0.026 ----- 1.657 2.083 0.236 RESID 395 (Y): 2.626 0.643 ----- 2.269 2.183 0.924 RESID 396 (W): 0.459 -0.826 ----- 3.678 1.417 1.733 RESID 397 (C): 4.563 ----- ----- -0.144 1.393 0.390 RESID 398 (T): -2.963 0.034 ----- -1.808 -0.138 0.701 RESID 399 (F): 0.445 0.189 ----- -0.976 1.891 0.591 RESID 400 (K): -1.458 0.031 ----- -0.078 1.981 0.420 RESID 401 (D): 7.884 -0.311 ----- -0.316 -1.020 0.787 RESID 402 (T): 4.901 0.222 ----- -0.956 -0.670 0.176 RESID 403 (S): 1.410 0.616 ----- 1.319 -0.093 0.678 RESID 404 (I): 2.646 0.211 ----- 1.347 1.652 0.291 RESID 405 (S): 6.575 -0.052 ----- -0.121 -0.941 0.592 RESID 406 (C): -0.927 0.035 ----- -0.517 -0.282 0.337 RESID 407 (Y): -3.324 -0.069 ----- 0.188 0.464 1.149 RESID 408 (K): 0.139 -0.173 ----- 3.399 -1.072 1.195 RESID 409 (S): -6.456 -0.238 ----- -0.575 0.085 -0.464 RESID 410 (K): -2.229 ----- ----- 0.496 -0.074 -0.809 RESID 411 (E): -0.517 0.517 ----- 1.449 -0.941 0.619 RESID 412 (E): -0.317 0.375 ----- -1.897 1.513 -1.415 RESID 413 (S): 3.684 ----- ----- -0.549 0.093 -1.139 RESID 414 (S): -1.069 -0.112 ----- 0.378 -1.279 -0.529 RESID 415 (G): 0.403 ----- ----- -1.345 ----- -0.023 RESID 416 (T): 2.514 ----- ----- ----- 0.126 0.506 RESID 417 (P): ----- 0.011 ----- 0.604 -0.551 ----- RESID 418 (A): 2.501 -0.204 ----- 1.553 -0.847 0.273 RESID 419 (H): -9.966 -0.069 ----- -1.174 2.072 -0.795 RESID 420 (Q): -2.068 0.498 ----- 0.241 2.372 -0.002 RESID 421 (M): 2.083 -0.201 ----- 0.072 0.212 1.091 RESID 422 (N): 3.979 0.180 ----- -0.028 0.444 0.139 RESID 423 (L): 2.503 -0.004 ----- 0.977 0.246 0.595 RESID 424 (R): 4.723 0.422 ----- 2.055 0.248 0.329 RESID 425 (G): 7.768 ----- ----- 0.298 ----- 0.338 RESID 426 (C): -0.801 0.562 ----- -1.092 0.745 0.518 RESID 427 (E): -4.869 0.168 ----- 0.169 0.125 -0.378 RESID 428 (V): 4.331 -0.033 ----- 1.402 0.439 0.051 RESID 429 (T): 2.917 ----- ----- -0.116 2.669 0.670 RESID 430 (P): ----- 0.101 ----- 0.231 1.467 ----- RESID 431 (D): -2.804 -0.169 ----- 0.337 -0.622 -0.505 RESID 432 (V): -1.188 -0.103 ----- -0.470 1.278 0.340 RESID 433 (N): -4.208 -0.329 ----- 0.662 0.925 0.491 RESID 434 (I): 7.172 -0.664 ----- 0.733 -0.788 0.515 RESID 435 (S): 0.224 ----- ----- 0.732 -0.100 0.298 RESID 436 (G): 0.840 ----- ----- 0.327 ----- -0.446 RESID 437 (Q): 0.042 -0.679 ----- -0.178 1.113 -0.489 RESID 438 (K): 0.939 -0.003 ----- 0.214 0.815 -0.600 RESID 439 (F): 4.817 -0.223 ----- 1.547 0.134 0.719 RESID 440 (N): -1.796 ----- ----- -0.595 -0.565 -0.915 RESID 441 (I): -2.721 -0.443 ----- 2.332 0.500 0.921 RESID 442 (K): -2.749 -0.203 ----- 0.866 -1.149 0.520 RESID 443 (L): -0.781 0.352 ----- 0.367 2.047 0.291 RESID 444 (L): -5.903 -0.085 ----- 0.788 -2.630 0.021 RESID 445 (I): 1.578 ----- ----- 0.160 -1.372 0.985 RESID 446 (P): ----- 0.163 ----- 1.712 0.256 ----- RESID 447 (V): 2.948 -0.029 ----- 0.395 0.898 -0.088 RESID 448 (A): 3.296 -0.225 ----- 1.038 -0.476 0.067 RESID 449 (E): -3.740 0.158 ----- -0.579 -0.626 -0.236 RESID 450 (G): 3.110 ----- ----- 0.995 ----- -0.091 RESID 451 (M): 1.710 0.078 ----- -1.097 -0.725 0.291 RESID 452 (N): 0.299 0.153 ----- -0.814 2.247 0.398 RESID 453 (E): 1.868 1.061 ----- -1.385 1.867 0.146 RESID 454 (I): 3.590 1.040 ----- 0.428 0.219 0.700 RESID 455 (W): 3.340 -0.466 ----- -2.079 -0.859 1.470 RESID 456 (L): 3.198 0.150 ----- 0.054 -0.260 1.425 RESID 457 (R): 2.387 0.796 ----- -0.208 0.976 1.381 RESID 458 (C): 5.911 -0.119 ----- 1.367 1.452 0.227 RESID 459 (D): -0.213 0.029 ----- 1.199 0.498 0.026 RESID 460 (N): -6.384 -0.726 ----- -1.032 1.276 -0.878 RESID 461 (E): -1.112 ----- ----- 0.352 0.692 -0.013 RESID 462 (K): 1.931 0.549 ----- 1.651 0.427 -0.245 RESID 463 (Q): 2.411 0.352 ----- 0.202 3.343 -0.265 RESID 464 (Y): -2.761 0.479 ----- 1.083 1.068 0.302 RESID 465 (A): 0.852 -0.183 ----- 0.939 0.142 0.949 RESID 466 (H): -3.952 -0.243 ----- 0.596 -0.919 -0.358 RESID 467 (W): 2.086 -0.823 ----- 1.671 -2.139 0.804 RESID 468 (M): 2.332 0.189 ----- -0.244 -0.262 2.016 RESID 469 (A): -2.281 -0.626 ----- 1.610 2.155 0.129 RESID 470 (A): -2.525 -0.255 ----- 0.741 -1.112 -0.559 RESID 471 (C): -0.651 -0.094 ----- 0.091 0.171 -0.669 RESID 472 (R): -1.506 -0.228 ----- 0.767 0.210 0.875 RESID 473 (L): 1.387 -0.153 ----- 1.712 -0.454 -0.370 RESID 474 (A): 2.738 0.360 ----- 0.769 1.644 -0.324 RESID 475 (S): 0.939 0.522 ----- 0.139 0.377 0.127 RESID 476 (K): 0.836 0.300 ----- -1.562 0.397 -0.770 RESID 477 (G): 0.652 ----- ----- 0.664 ----- 0.821 RESID 478 (K): -0.527 0.069 ----- -0.033 1.005 0.147 RESID 479 (T): -4.588 0.385 ----- -1.320 2.130 -0.031 RESID 480 (M): -1.810 -0.694 ----- 2.240 4.210 0.663 RESID 481 (A): -2.047 -0.040 ----- 0.785 -0.227 -0.197 RESID 482 (D): 1.283 ----- ----- ----- 1.780 0.643 RESID 483 (S): ----- -0.066 ----- 0.378 0.047 ----- RESID 484 (S): -1.946 0.119 ----- -0.678 1.274 0.467 RESID 485 (Y): 2.530 -0.354 ----- 2.926 0.730 0.115 RESID 486 (N): -2.826 0.351 ----- 0.606 0.134 1.029 RESID 487 (L): -0.073 -0.070 ----- -0.290 -0.046 -1.025 RESID 488 (E): 2.113 0.020 ----- -0.368 -0.483 0.358 RESID 489 (V): 2.113 -0.621 ----- 1.251 0.092 0.125 RESID 490 (Q): -1.651 -0.170 ----- 0.323 0.274 -0.777 RESID 491 (N): 2.397 -0.215 ----- 0.113 -0.640 1.298 RESID 492 (I): 1.763 ----- ----- 2.312 1.313 0.707 RESID 493 (L): -0.002 0.110 ----- 0.699 0.169 0.433 RESID 494 (S): -0.086 0.298 ----- 0.374 -0.111 0.967 RESID 495 (F): 2.973 0.084 ----- -0.893 0.302 -1.016 RESID 496 (L): -0.363 -0.378 ----- -0.312 0.856 0.947 RESID 497 (K): 0.405 -0.068 ----- -0.350 0.031 0.082 RESID 498 (M): -0.081 0.149 ----- -1.317 -0.439 0.014 RESID 499 (Q): 4.275 -0.204 ----- 0.365 ----- -0.325 DATA CS_STAT_INFO N RMS: 3.162 ppm Count: 128 Average Difference: -0.765 +/- 3.080 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 128 Average Difference: -0.009 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 133 Average Difference: -0.250 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 127 Average Difference: -0.453 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 128 Average Difference: -0.197 +/- 0.656 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.618 -0.493 RESID 365 (H): CA 55.015 55.015 55.554 -0.539 RESID 365 (H): CB 31.929 31.929 30.003 1.926 RESID 366 (M): N 120.431 120.431 120.704 -0.273 RESID 366 (M): HA 4.345 4.345 4.567 -0.222 RESID 366 (M): CA 55.337 55.337 54.985 0.352 RESID 366 (M): CB 32.668 32.668 33.241 -0.573 RESID 366 (M): H 8.373 8.373 7.038 1.335 RESID 367 (G): N 109.318 109.318 112.578 -3.260 RESID 367 (G): CA 45.457 45.457 45.235 0.222 RESID 367 (G): H 8.224 8.224 8.644 -0.420 RESID 368 (D): N 120.307 120.307 120.132 0.175 RESID 368 (D): HA 4.600 4.600 4.598 0.002 RESID 368 (D): CA 54.513 54.513 53.690 0.823 RESID 368 (D): CB 41.326 41.326 41.516 -0.190 RESID 368 (D): H 8.199 8.199 8.201 -0.002 RESID 369 (I): N 120.668 120.668 114.488 6.180 RESID 369 (I): HA 4.218 4.218 4.212 0.006 RESID 369 (I): CA 61.584 61.584 61.682 -0.098 RESID 369 (I): CB 38.768 38.768 37.264 1.504 RESID 369 (I): H 8.138 8.138 8.080 0.058 RESID 370 (T): N 117.564 117.564 119.577 -2.013 RESID 370 (T): HA 4.322 4.322 4.417 -0.095 RESID 370 (T): CA 62.332 62.332 60.507 1.825 RESID 370 (T): CB 69.946 69.946 67.944 2.002 RESID 370 (T): H 8.230 8.230 7.906 0.324 RESID 371 (S): N 118.467 118.467 121.468 -3.001 RESID 371 (S): HA 4.445 4.445 4.637 -0.192 RESID 371 (S): CA 58.274 58.274 57.737 0.537 RESID 371 (S): CB 63.996 63.996 64.014 -0.019 RESID 371 (S): H 8.158 8.158 7.769 0.389 RESID 372 (I): N 123.959 123.959 120.722 3.237 RESID 372 (I): CA 58.716 58.716 63.655 -4.939 RESID 372 (I): CB 38.919 38.919 36.229 2.690 RESID 372 (I): H 8.112 8.112 8.562 -0.450 RESID 373 (P): HA 4.352 4.352 4.593 -0.241 RESID 373 (P): CA 63.181 63.181 61.745 1.436 RESID 373 (P): CB 31.707 31.707 30.080 1.627 RESID 374 (E): N 119.349 119.349 120.554 -1.205 RESID 374 (E): HA 4.787 4.787 4.809 -0.022 RESID 374 (E): CA 55.317 55.317 54.362 0.955 RESID 374 (E): CB 33.591 33.591 31.570 2.022 RESID 374 (E): H 8.017 8.017 7.869 0.148 RESID 375 (L): N 122.288 122.288 125.796 -3.508 RESID 375 (L): HA 4.478 4.478 4.402 0.076 RESID 375 (L): CA 53.930 53.930 55.039 -1.109 RESID 375 (L): CB 44.656 44.656 43.131 1.525 RESID 375 (L): H 8.036 8.036 8.287 -0.251 RESID 376 (A): N 125.461 125.461 127.838 -2.377 RESID 376 (A): HA 5.246 5.246 4.596 0.650 RESID 376 (A): CA 51.745 51.745 51.245 0.500 RESID 376 (A): CB 21.586 21.586 21.930 -0.344 RESID 376 (A): H 8.181 8.181 8.026 0.155 RESID 377 (D): N 122.242 122.242 118.309 3.933 RESID 377 (D): HA 4.319 4.319 4.322 -0.003 RESID 377 (D): CA 53.752 53.752 53.583 0.169 RESID 377 (D): CB 46.639 46.639 44.549 2.090 RESID 377 (D): H 8.326 8.326 8.488 -0.162 RESID 378 (Y): N 118.961 118.961 119.103 -0.142 RESID 378 (Y): HA 5.391 5.391 4.899 0.492 RESID 378 (Y): CA 59.581 59.581 56.395 3.186 RESID 378 (Y): CB 39.023 39.023 38.255 0.768 RESID 378 (Y): H 8.869 8.869 7.558 1.311 RESID 379 (I): N 125.214 125.214 118.292 6.922 RESID 379 (I): HA 4.330 4.330 4.688 -0.358 RESID 379 (I): CA 58.732 58.732 58.870 -0.138 RESID 379 (I): CB 40.976 40.976 41.723 -0.747 RESID 379 (I): H 8.608 8.608 7.769 0.839 RESID 380 (K): N 122.917 122.917 120.159 2.758 RESID 380 (K): HA 5.112 5.112 4.874 0.238 RESID 380 (K): CA 55.836 55.836 54.940 0.896 RESID 380 (K): CB 35.025 35.025 34.310 0.715 RESID 380 (K): H 7.424 7.424 8.365 -0.941 RESID 381 (V): N 122.839 122.839 119.225 3.614 RESID 381 (V): HA 5.263 5.263 4.981 0.282 RESID 381 (V): CA 61.516 61.516 60.057 1.459 RESID 381 (V): CB 35.148 35.148 36.105 -0.957 RESID 381 (V): H 9.223 9.223 7.914 1.309 RESID 382 (F): N 129.509 129.509 123.509 6.000 RESID 382 (F): HA 4.843 4.843 4.966 -0.123 RESID 382 (F): CA 55.505 55.505 56.593 -1.088 RESID 382 (F): CB 42.862 42.862 40.405 2.457 RESID 382 (F): H 9.451 9.451 7.844 1.607 RESID 383 (K): N 126.417 126.417 123.705 2.712 RESID 383 (K): CA 52.841 52.841 52.316 0.524 RESID 383 (K): CB 33.219 33.219 32.979 0.240 RESID 383 (K): H 7.582 7.582 7.657 -0.075 RESID 384 (P): CA 63.697 63.697 63.319 0.378 RESID 384 (P): CB 31.969 31.969 31.973 -0.004 RESID 385 (K): N 118.026 118.026 115.420 2.606 RESID 385 (K): HA 4.215 4.215 3.982 0.233 RESID 385 (K): CA 56.345 56.345 56.776 -0.431 RESID 385 (K): CB 33.033 33.033 32.298 0.735 RESID 385 (K): H 8.138 8.138 8.270 -0.132 RESID 386 (K): N 120.816 120.816 120.627 0.189 RESID 386 (K): HA 4.186 4.186 4.164 0.022 RESID 386 (K): CA 56.862 56.862 57.193 -0.331 RESID 386 (K): CB 32.827 32.827 32.563 0.264 RESID 386 (K): H 7.727 7.727 8.483 -0.756 RESID 387 (L): N 121.214 121.214 120.783 0.431 RESID 387 (L): HA 4.168 4.168 4.403 -0.235 RESID 387 (L): CA 56.508 56.508 56.045 0.463 RESID 387 (L): CB 41.642 41.642 41.816 -0.175 RESID 387 (L): H 8.241 8.241 7.751 0.490 RESID 388 (T): N 112.798 112.798 113.481 -0.683 RESID 388 (T): HA 4.313 4.313 4.591 -0.278 RESID 388 (T): CA 61.795 61.795 60.647 1.148 RESID 388 (T): CB 69.875 69.875 69.588 0.286 RESID 388 (T): H 7.700 7.700 7.716 -0.016 RESID 389 (L): N 124.091 124.091 125.669 -1.578 RESID 389 (L): HA 4.354 4.354 4.007 0.347 RESID 389 (L): CA 55.533 55.533 56.596 -1.063 RESID 389 (L): CB 42.298 42.298 40.946 1.352 RESID 389 (L): H 8.260 8.260 8.534 -0.274 RESID 390 (K): N 121.153 121.153 117.807 3.346 RESID 390 (K): HA 4.320 4.320 3.908 0.412 RESID 390 (K): CA 56.211 56.211 57.813 -1.602 RESID 390 (K): CB 33.675 33.675 31.130 2.545 RESID 390 (K): H 8.202 8.202 8.304 -0.102 RESID 391 (G): N 107.270 107.270 108.369 -1.099 RESID 391 (G): CA 44.875 44.875 45.130 -0.255 RESID 391 (G): H 7.876 7.876 7.783 0.093 RESID 392 (Y): N 118.471 118.471 118.496 -0.025 RESID 392 (Y): HA 4.446 4.446 4.183 0.263 RESID 392 (Y): CA 59.047 59.047 59.808 -0.761 RESID 392 (Y): CB 39.825 39.825 36.330 3.495 RESID 392 (Y): H 8.183 8.183 8.581 -0.398 RESID 393 (K): N 122.833 122.833 120.398 2.435 RESID 393 (K): HA 4.515 4.515 4.633 -0.118 RESID 393 (K): CA 55.174 55.174 54.998 0.175 RESID 393 (K): CB 35.720 35.720 35.877 -0.157 RESID 393 (K): H 8.731 8.731 7.550 1.181 RESID 394 (Q): N 124.759 124.759 119.496 5.263 RESID 394 (Q): HA 4.678 4.678 4.623 0.055 RESID 394 (Q): CA 56.607 56.607 54.996 1.611 RESID 394 (Q): CB 31.048 31.048 29.390 1.658 RESID 394 (Q): H 8.776 8.776 8.386 0.390 RESID 395 (Y): N 125.112 125.112 121.432 3.680 RESID 395 (Y): HA 5.074 5.074 4.191 0.883 RESID 395 (Y): CA 57.164 57.164 54.980 2.183 RESID 395 (Y): CB 42.672 42.672 40.356 2.316 RESID 395 (Y): H 8.774 8.774 7.827 0.947 RESID 396 (W): N 122.638 122.638 121.698 0.940 RESID 396 (W): HA 4.682 4.682 4.909 -0.227 RESID 396 (W): CA 57.218 57.218 53.967 3.251 RESID 396 (W): CB 29.504 29.504 28.103 1.401 RESID 396 (W): H 8.975 8.975 6.981 1.994 RESID 397 (C): N 127.146 127.146 124.923 2.223 RESID 397 (C): CA 57.367 57.367 58.391 -1.024 RESID 397 (C): CB 31.706 31.706 29.957 1.749 RESID 397 (C): H 8.804 8.804 8.399 0.405 RESID 398 (T): N 110.578 110.578 116.983 -6.405 RESID 398 (T): HA 5.358 5.358 5.106 0.252 RESID 398 (T): CA 58.704 58.704 61.236 -2.532 RESID 398 (T): CB 71.833 71.833 70.982 0.851 RESID 398 (T): H 9.090 9.090 8.128 0.962 RESID 399 (F): N 127.322 127.322 122.646 4.676 RESID 399 (F): HA 4.953 4.953 4.661 0.292 RESID 399 (F): CA 56.246 56.246 56.520 -0.274 RESID 399 (F): CB 42.185 42.185 40.396 1.789 RESID 399 (F): H 8.846 8.846 8.348 0.498 RESID 400 (K): N 125.391 125.391 123.217 2.174 RESID 400 (K): HA 4.527 4.527 4.605 -0.078 RESID 400 (K): CA 55.977 55.977 55.443 0.534 RESID 400 (K): CB 35.915 35.915 35.567 0.348 RESID 400 (K): H 8.252 8.252 7.979 0.273 RESID 401 (D): N 125.083 125.083 125.500 -0.417 RESID 401 (D): HA 4.078 4.078 4.263 -0.185 RESID 401 (D): CA 57.483 57.483 57.782 -0.299 RESID 401 (D): CB 39.521 39.521 39.858 -0.337 RESID 401 (D): H 9.408 9.408 9.094 0.314 RESID 402 (T): N 112.024 112.024 115.668 -3.644 RESID 402 (T): HA 4.767 4.767 4.536 0.231 RESID 402 (T): CA 60.811 60.811 61.330 -0.519 RESID 402 (T): CB 68.823 68.823 69.649 -0.826 RESID 402 (T): H 8.224 8.224 8.102 0.122 RESID 403 (S): N 116.142 116.142 117.197 -1.055 RESID 403 (S): HA 5.428 5.428 4.777 0.651 RESID 403 (S): CA 58.297 58.297 57.634 0.663 RESID 403 (S): CB 66.409 66.409 66.777 -0.368 RESID 403 (S): H 8.197 8.197 8.505 -0.308 RESID 404 (I): N 122.292 122.292 121.004 1.288 RESID 404 (I): HA 4.929 4.929 4.513 0.416 RESID 404 (I): CA 59.804 59.804 58.393 1.411 RESID 404 (I): CB 41.420 41.420 38.986 2.434 RESID 404 (I): H 8.411 8.411 7.908 0.503 RESID 405 (S): N 122.244 122.244 115.233 7.011 RESID 405 (S): HA 4.966 4.966 4.811 0.155 RESID 405 (S): CA 57.735 57.735 57.439 0.296 RESID 405 (S): CB 65.388 65.388 66.009 -0.621 RESID 405 (S): H 8.752 8.752 8.367 0.385 RESID 406 (C): N 120.004 120.004 122.218 -2.214 RESID 406 (C): HA 4.967 4.967 4.831 0.136 RESID 406 (C): CA 57.058 57.058 58.634 -1.576 RESID 406 (C): CB 29.440 29.440 28.752 0.689 RESID 406 (C): H 8.470 8.470 8.767 -0.297 RESID 407 (Y): N 122.704 122.704 125.147 -2.443 RESID 407 (Y): HA 5.023 5.023 5.314 -0.291 RESID 407 (Y): CA 56.983 56.983 55.526 1.457 RESID 407 (Y): CB 41.574 41.574 39.713 1.861 RESID 407 (Y): H 10.013 10.013 8.110 1.903 RESID 408 (K): N 121.897 121.897 123.319 -1.422 RESID 408 (K): HA 4.346 4.346 4.083 0.263 RESID 408 (K): CA 60.019 60.019 56.993 3.026 RESID 408 (K): CB 32.712 32.712 33.165 -0.453 RESID 408 (K): H 9.734 9.734 9.017 0.717 RESID 409 (S): N 106.720 106.720 112.337 -5.617 RESID 409 (S): HA 4.776 4.776 5.037 -0.261 RESID 409 (S): CA 57.180 57.180 57.204 -0.024 RESID 409 (S): CB 65.870 65.870 65.061 0.809 RESID 409 (S): H 7.518 7.518 7.736 -0.218 RESID 410 (K): N 122.302 122.302 118.802 3.500 RESID 410 (K): CA 59.234 59.234 57.483 1.751 RESID 410 (K): CB 32.299 32.299 32.598 -0.299 RESID 410 (K): H 8.195 8.195 8.776 -0.581 RESID 411 (E): N 118.983 118.983 120.441 -1.458 RESID 411 (E): HA 4.782 4.782 4.228 0.554 RESID 411 (E): CA 59.535 59.535 57.756 1.779 RESID 411 (E): CB 28.688 28.688 29.815 -1.127 RESID 411 (E): H 8.752 8.752 8.251 0.501 RESID 412 (E): N 118.384 118.384 118.038 0.346 RESID 412 (E): HA 4.493 4.493 4.007 0.486 RESID 412 (E): CA 55.789 55.789 57.123 -1.334 RESID 412 (E): CB 30.005 30.005 28.693 1.312 RESID 412 (E): H 7.234 7.234 8.417 -1.183 RESID 413 (S): N 114.767 114.767 111.788 2.979 RESID 413 (S): CA 59.764 59.764 61.129 -1.365 RESID 413 (S): CB 62.965 62.965 62.505 0.460 RESID 413 (S): H 7.382 7.382 8.329 -0.947 RESID 414 (S): N 114.496 114.496 117.195 -2.699 RESID 414 (S): HA 4.560 4.560 4.539 0.021 RESID 414 (S): CA 58.574 58.574 59.377 -0.803 RESID 414 (S): CB 63.829 63.829 64.510 -0.681 RESID 414 (S): H 7.682 7.682 8.525 -0.843 RESID 415 (G): N 111.107 111.107 109.353 1.754 RESID 415 (G): CA 44.233 44.233 45.632 -1.399 RESID 415 (G): H 7.918 7.918 7.655 0.263 RESID 416 (T): N 120.214 120.214 117.147 3.067 RESID 416 (T): CB 70.035 70.035 69.416 0.619 RESID 416 (T): H 8.622 8.622 7.803 0.819 RESID 417 (P): HA 4.475 4.475 4.748 -0.273 RESID 417 (P): CA 63.045 63.045 63.177 -0.132 RESID 417 (P): CB 31.578 31.578 32.607 -1.029 RESID 418 (A): N 125.591 125.591 125.185 0.406 RESID 418 (A): HA 3.956 3.956 4.073 -0.117 RESID 418 (A): CA 54.535 54.535 54.334 0.201 RESID 418 (A): CB 18.907 18.907 19.460 -0.553 RESID 418 (A): H 8.288 8.288 8.838 -0.550 RESID 419 (H): N 108.119 108.119 116.195 -8.076 RESID 419 (H): HA 4.622 4.622 4.770 -0.148 RESID 419 (H): CA 54.580 54.580 56.189 -1.609 RESID 419 (H): CB 34.219 34.219 32.328 1.891 RESID 419 (H): H 7.072 7.072 7.887 -0.815 RESID 420 (Q): N 123.083 123.083 123.161 -0.078 RESID 420 (Q): HA 5.155 5.155 4.668 0.487 RESID 420 (Q): CA 55.504 55.504 54.758 0.746 RESID 420 (Q): CB 32.490 32.490 30.384 2.106 RESID 420 (Q): H 8.669 8.669 8.822 -0.153 RESID 421 (M): N 122.330 122.330 120.418 1.912 RESID 421 (M): HA 4.621 4.621 4.595 0.026 RESID 421 (M): CA 54.892 54.892 53.154 1.738 RESID 421 (M): CB 35.650 35.650 36.723 -1.073 RESID 421 (M): H 8.995 8.995 8.500 0.495 RESID 422 (N): N 123.220 123.220 121.822 1.398 RESID 422 (N): HA 4.948 4.948 4.788 0.160 RESID 422 (N): CA 52.631 52.631 53.010 -0.379 RESID 422 (N): CB 38.739 38.739 37.945 0.794 RESID 422 (N): H 8.728 8.728 8.601 0.127 RESID 423 (L): N 126.072 126.072 124.477 1.595 RESID 423 (L): HA 4.116 4.116 4.191 -0.075 RESID 423 (L): CA 56.613 56.613 55.221 1.392 RESID 423 (L): CB 42.457 42.457 41.843 0.614 RESID 423 (L): H 8.942 8.942 7.957 0.985 RESID 424 (R): N 121.977 121.977 116.485 5.492 RESID 424 (R): HA 4.372 4.372 3.945 0.427 RESID 424 (R): CA 59.034 59.034 56.585 2.449 RESID 424 (R): CB 29.610 29.610 30.139 -0.529 RESID 424 (R): H 8.000 8.000 7.918 0.082 RESID 425 (G): N 114.852 114.852 108.345 6.507 RESID 425 (G): CA 45.810 45.810 45.661 0.149 RESID 425 (G): H 9.033 9.033 8.684 0.349 RESID 426 (C): N 117.102 117.102 117.355 -0.253 RESID 426 (C): HA 4.899 4.899 4.840 0.059 RESID 426 (C): CA 57.760 57.760 55.657 2.103 RESID 426 (C): CB 28.824 28.824 31.598 -2.774 RESID 426 (C): H 8.248 8.248 7.815 0.433 RESID 427 (E): N 119.501 119.501 121.586 -2.085 RESID 427 (E): HA 4.777 4.777 4.474 0.303 RESID 427 (E): CA 55.391 55.391 55.778 -0.387 RESID 427 (E): CB 31.938 31.938 30.929 1.009 RESID 427 (E): H 8.449 8.449 9.024 -0.575 RESID 428 (V): N 125.286 125.286 126.872 -1.586 RESID 428 (V): HA 4.890 4.890 4.280 0.610 RESID 428 (V): CA 60.752 60.752 61.033 -0.281 RESID 428 (V): CB 33.975 33.975 33.223 0.752 RESID 428 (V): H 8.624 8.624 8.528 0.096 RESID 429 (T): N 124.132 124.132 125.177 -1.045 RESID 429 (T): CA 59.338 59.338 60.530 -1.192 RESID 429 (T): CB 72.021 72.021 70.430 1.591 RESID 429 (T): H 9.247 9.247 8.098 1.149 RESID 430 (P): HA 4.649 4.649 4.568 0.081 RESID 430 (P): CA 62.738 62.738 62.252 0.486 RESID 430 (P): CB 33.568 33.568 32.669 0.899 RESID 431 (D): N 122.066 122.066 121.435 0.631 RESID 431 (D): HA 4.647 4.647 4.938 -0.291 RESID 431 (D): CA 54.669 54.669 54.453 0.216 RESID 431 (D): CB 42.105 42.105 43.399 -1.294 RESID 431 (D): H 8.250 8.250 8.607 -0.357 RESID 432 (V): N 121.874 121.874 121.955 -0.081 RESID 432 (V): HA 4.499 4.499 4.549 -0.050 RESID 432 (V): CA 60.088 60.088 59.601 0.487 RESID 432 (V): CB 35.032 35.032 33.873 1.159 RESID 432 (V): H 8.305 8.305 8.037 0.268 RESID 433 (N): N 124.366 124.366 126.756 -2.390 RESID 433 (N): HA 4.682 4.682 4.781 -0.099 RESID 433 (N): CA 52.761 52.761 52.056 0.705 RESID 433 (N): CB 40.279 40.279 40.487 -0.208 RESID 433 (N): H 8.637 8.637 7.907 0.730 RESID 434 (I): N 126.786 126.786 122.555 4.231 RESID 434 (I): HA 3.371 3.371 3.817 -0.446 RESID 434 (I): CA 64.518 64.518 61.007 3.511 RESID 434 (I): CB 37.175 37.175 37.171 0.004 RESID 434 (I): H 8.943 8.943 8.499 0.444 RESID 435 (S): N 118.305 118.305 116.494 1.811 RESID 435 (S): CA 61.633 61.633 60.517 1.116 RESID 435 (S): CB 62.435 62.435 63.227 -0.792 RESID 435 (S): H 8.578 8.578 7.963 0.615 RESID 436 (G): N 107.443 107.443 105.883 1.560 RESID 436 (G): CA 44.861 44.861 44.728 0.133 RESID 436 (G): H 7.620 7.620 7.981 -0.361 RESID 437 (Q): N 116.895 116.895 115.641 1.254 RESID 437 (Q): HA 3.290 3.290 3.598 -0.308 RESID 437 (Q): CA 56.701 56.701 56.348 0.353 RESID 437 (Q): CB 26.745 26.745 25.562 1.183 RESID 437 (Q): H 7.798 7.798 7.533 0.265 RESID 438 (K): N 119.308 119.308 119.416 -0.108 RESID 438 (K): HA 4.142 4.142 4.402 -0.260 RESID 438 (K): CA 55.043 55.043 55.719 -0.676 RESID 438 (K): CB 33.945 33.945 32.588 1.357 RESID 438 (K): H 7.522 7.522 7.501 0.021 RESID 439 (F): N 125.905 125.905 124.343 1.562 RESID 439 (F): HA 4.211 4.211 4.652 -0.441 RESID 439 (F): CA 55.639 55.639 57.321 -1.682 RESID 439 (F): CB 38.929 38.929 39.188 -0.259 RESID 439 (F): H 8.461 8.461 8.450 0.011 RESID 440 (N): N 120.787 120.787 123.800 -3.013 RESID 440 (N): CA 51.913 51.913 52.509 -0.596 RESID 440 (N): CB 40.803 40.803 41.773 -0.970 RESID 440 (N): H 7.638 7.638 8.195 -0.557 RESID 441 (I): N 123.421 123.421 121.563 1.858 RESID 441 (I): HA 4.171 4.171 4.055 0.116 RESID 441 (I): CA 61.567 61.567 59.759 1.808 RESID 441 (I): CB 41.487 41.487 36.406 5.081 RESID 441 (I): H 9.550 9.550 8.130 1.420 RESID 442 (K): N 126.267 126.267 128.561 -2.294 RESID 442 (K): HA 4.462 4.462 3.920 0.542 RESID 442 (K): CA 56.383 56.383 55.118 1.265 RESID 442 (K): CB 32.987 32.987 31.989 0.998 RESID 442 (K): H 8.703 8.703 8.519 0.184 RESID 443 (L): N 125.194 125.194 127.560 -2.366 RESID 443 (L): HA 5.272 5.272 4.666 0.606 RESID 443 (L): CA 53.349 53.349 53.331 0.017 RESID 443 (L): CB 44.704 44.704 42.993 1.711 RESID 443 (L): H 9.223 9.223 7.643 1.580 RESID 444 (L): N 122.753 122.753 126.018 -3.265 RESID 444 (L): HA 5.014 5.014 5.015 -0.001 RESID 444 (L): CA 53.918 53.918 53.244 0.674 RESID 444 (L): CB 43.624 43.624 46.784 -3.160 RESID 444 (L): H 8.420 8.420 8.069 0.351 RESID 445 (I): N 125.584 125.584 122.093 3.491 RESID 445 (I): CA 58.285 58.285 58.285 0.000 RESID 445 (I): CB 41.036 41.036 41.812 -0.776 RESID 445 (I): H 9.010 9.010 7.973 1.037 RESID 446 (P): HA 4.919 4.919 4.923 -0.004 RESID 446 (P): CA 64.033 64.033 62.216 1.817 RESID 446 (P): CB 31.947 31.947 31.943 0.004 RESID 447 (V): N 119.780 119.780 118.583 1.197 RESID 447 (V): HA 4.503 4.503 4.522 -0.019 RESID 447 (V): CA 60.342 60.342 59.852 0.490 RESID 447 (V): CB 35.266 35.266 34.326 0.940 RESID 447 (V): H 8.304 8.304 8.133 0.171 RESID 448 (A): N 125.178 125.178 121.871 3.307 RESID 448 (A): HA 3.975 3.975 4.170 -0.195 RESID 448 (A): CA 55.561 55.561 54.677 0.884 RESID 448 (A): CB 17.988 17.988 18.313 -0.325 RESID 448 (A): H 8.526 8.526 8.495 0.031 RESID 449 (E): N 114.625 114.625 118.328 -3.703 RESID 449 (E): HA 4.290 4.290 4.139 0.151 RESID 449 (E): CA 56.731 56.731 57.384 -0.653 RESID 449 (E): CB 29.260 29.260 29.883 -0.623 RESID 449 (E): H 8.402 8.402 8.711 -0.309 RESID 450 (G): N 109.432 109.432 106.245 3.187 RESID 450 (G): CA 45.837 45.837 44.835 1.002 RESID 450 (G): H 7.711 7.711 7.873 -0.162 RESID 451 (M): N 121.382 121.382 120.217 1.165 RESID 451 (M): HA 5.076 5.076 4.988 0.088 RESID 451 (M): CA 53.860 53.860 54.724 -0.864 RESID 451 (M): CB 35.942 35.942 37.331 -1.389 RESID 451 (M): H 8.355 8.355 7.833 0.522 RESID 452 (N): N 123.538 123.538 123.125 0.413 RESID 452 (N): HA 4.953 4.953 4.937 0.016 RESID 452 (N): CA 51.748 51.748 52.527 -0.779 RESID 452 (N): CB 40.642 40.642 39.294 1.348 RESID 452 (N): H 9.338 9.338 8.818 0.520 RESID 453 (E): N 125.978 125.978 123.671 2.307 RESID 453 (E): HA 5.344 5.344 4.214 1.130 RESID 453 (E): CA 55.273 55.273 56.273 -1.000 RESID 453 (E): CB 31.743 31.743 30.466 1.277 RESID 453 (E): H 8.168 8.168 8.349 -0.181 RESID 454 (I): N 126.776 126.776 124.990 1.786 RESID 454 (I): HA 4.566 4.566 4.257 0.309 RESID 454 (I): CA 60.048 60.048 60.017 0.031 RESID 454 (I): CB 42.262 42.262 40.786 1.476 RESID 454 (I): H 9.000 9.000 7.918 1.082 RESID 455 (W): N 125.987 125.987 126.501 -0.514 RESID 455 (W): HA 4.592 4.592 4.892 -0.300 RESID 455 (W): CA 53.790 53.790 55.291 -1.501 RESID 455 (W): CB 31.386 31.386 29.782 1.604 RESID 455 (W): H 9.278 9.278 8.389 0.889 RESID 456 (L): N 120.912 120.912 124.219 -3.307 RESID 456 (L): HA 5.362 5.362 4.944 0.418 RESID 456 (L): CA 53.216 53.216 54.060 -0.844 RESID 456 (L): CB 43.594 43.594 42.447 1.147 RESID 456 (L): H 9.534 9.534 8.018 1.516 RESID 457 (R): N 123.669 123.669 122.824 0.845 RESID 457 (R): HA 5.271 5.271 5.533 -0.262 RESID 457 (R): CA 55.417 55.417 54.974 0.443 RESID 457 (R): CB 33.262 33.262 33.598 -0.336 RESID 457 (R): H 9.439 9.439 8.502 0.937 RESID 458 (C): N 125.273 125.273 118.663 6.610 RESID 458 (C): HA 4.698 4.698 4.748 -0.050 RESID 458 (C): CA 58.792 58.792 57.847 0.945 RESID 458 (C): CB 30.403 30.403 31.071 -0.668 RESID 458 (C): H 8.652 8.652 8.399 0.253 RESID 459 (D): N 119.661 119.661 121.874 -2.213 RESID 459 (D): HA 4.740 4.740 4.834 -0.094 RESID 459 (D): CA 56.228 56.228 52.638 3.590 RESID 459 (D): CB 43.585 43.585 41.730 1.855 RESID 459 (D): H 9.116 9.116 8.359 0.757 RESID 460 (N): N 109.173 109.173 116.025 -6.852 RESID 460 (N): HA 4.372 4.372 4.843 -0.471 RESID 460 (N): CA 52.014 52.014 52.322 -0.308 RESID 460 (N): CB 40.811 40.811 41.242 -0.431 RESID 460 (N): H 7.054 7.054 6.812 0.242 RESID 461 (E): N 119.220 119.220 121.351 -2.131 RESID 461 (E): CA 60.044 60.044 60.178 -0.134 RESID 461 (E): CB 29.768 29.768 29.677 0.091 RESID 461 (E): H 8.937 8.937 9.061 -0.124 RESID 462 (K): N 120.647 120.647 119.795 0.852 RESID 462 (K): HA 4.645 4.645 4.071 0.574 RESID 462 (K): CA 60.536 60.536 59.659 0.877 RESID 462 (K): CB 32.228 32.228 31.931 0.297 RESID 462 (K): H 8.033 8.033 8.454 -0.421 RESID 463 (Q): N 121.938 121.938 119.134 2.804 RESID 463 (Q): HA 4.400 4.400 4.315 0.085 RESID 463 (Q): CA 59.395 59.395 59.282 0.113 RESID 463 (Q): CB 32.214 32.214 27.993 4.221 RESID 463 (Q): H 8.372 8.372 8.259 0.113 RESID 464 (Y): N 117.422 117.422 120.743 -3.321 RESID 464 (Y): HA 4.616 4.616 4.149 0.467 RESID 464 (Y): CA 61.677 61.677 61.369 0.308 RESID 464 (Y): CB 38.859 38.859 38.237 0.622 RESID 464 (Y): H 8.221 8.221 7.879 0.342 RESID 465 (A): N 120.655 120.655 118.271 2.384 RESID 465 (A): HA 3.715 3.715 3.875 -0.160 RESID 465 (A): CA 55.913 55.913 54.478 1.435 RESID 465 (A): CB 18.802 18.802 18.409 0.393 RESID 465 (A): H 8.637 8.637 7.990 0.647 RESID 466 (H): N 112.871 112.871 117.321 -4.450 RESID 466 (H): HA 4.141 4.141 4.601 -0.460 RESID 466 (H): CA 60.627 60.627 59.850 0.777 RESID 466 (H): CB 28.858 28.858 30.064 -1.206 RESID 466 (H): H 7.852 7.852 8.213 -0.361 RESID 467 (W): N 121.317 121.317 119.214 2.103 RESID 467 (W): HA 3.695 3.695 4.482 -0.787 RESID 467 (W): CA 62.342 62.342 60.325 2.017 RESID 467 (W): CB 27.505 27.505 29.791 -2.286 RESID 467 (W): H 8.668 8.668 7.787 0.881 RESID 468 (M): N 122.346 122.346 119.481 2.865 RESID 468 (M): HA 4.086 4.086 4.064 0.022 RESID 468 (M): CA 58.743 58.743 59.439 -0.696 RESID 468 (M): CB 31.402 31.402 32.152 -0.750 RESID 468 (M): H 9.790 9.790 8.123 1.667 RESID 469 (A): N 119.758 119.758 120.423 -0.665 RESID 469 (A): HA 3.705 3.705 4.023 -0.318 RESID 469 (A): CA 56.129 56.129 54.415 1.714 RESID 469 (A): CB 20.405 20.405 17.887 2.518 RESID 469 (A): H 7.702 7.702 7.889 -0.187 RESID 470 (A): N 119.233 119.233 121.691 -2.458 RESID 470 (A): HA 3.546 3.546 3.925 -0.379 RESID 470 (A): CA 55.821 55.821 54.854 0.967 RESID 470 (A): CB 16.732 16.732 17.747 -1.015 RESID 470 (A): H 7.156 7.156 7.418 -0.262 RESID 471 (C): N 116.736 116.736 117.416 -0.680 RESID 471 (C): HA 4.057 4.057 4.089 -0.032 RESID 471 (C): CA 64.571 64.571 63.426 1.145 RESID 471 (C): CB 27.393 27.393 27.378 0.015 RESID 471 (C): H 8.256 8.256 8.346 -0.090 RESID 472 (R): N 118.644 118.644 119.951 -1.307 RESID 472 (R): HA 3.734 3.734 4.012 -0.278 RESID 472 (R): CA 60.204 60.204 58.940 1.264 RESID 472 (R): CB 30.317 30.317 29.559 0.758 RESID 472 (R): H 8.403 8.403 7.338 1.065 RESID 473 (L): N 121.877 121.877 119.061 2.816 RESID 473 (L): HA 3.800 3.800 3.929 -0.129 RESID 473 (L): CA 59.855 59.855 57.403 2.452 RESID 473 (L): CB 40.420 40.420 41.263 -0.843 RESID 473 (L): H 7.916 7.916 7.421 0.495 RESID 474 (A): N 122.765 122.765 119.925 2.840 RESID 474 (A): HA 4.480 4.480 4.085 0.395 RESID 474 (A): CA 55.261 55.261 54.633 0.628 RESID 474 (A): CB 19.875 19.875 18.365 1.510 RESID 474 (A): H 8.393 8.393 7.914 0.479 RESID 475 (S): N 113.613 113.613 114.533 -0.920 RESID 475 (S): HA 4.782 4.782 4.198 0.584 RESID 475 (S): CA 61.090 61.090 61.128 -0.038 RESID 475 (S): CB 63.612 63.612 63.164 0.448 RESID 475 (S): H 8.150 8.150 8.263 -0.113 RESID 476 (K): N 118.734 118.734 119.138 -0.404 RESID 476 (K): HA 4.553 4.553 4.319 0.234 RESID 476 (K): CA 55.144 55.144 56.178 -1.034 RESID 476 (K): CB 32.591 32.591 32.205 0.386 RESID 476 (K): H 7.239 7.239 7.797 -0.558 RESID 477 (G): N 107.818 107.818 108.196 -0.378 RESID 477 (G): CA 45.986 45.986 46.208 -0.222 RESID 477 (G): H 8.401 8.401 8.311 0.090 RESID 478 (K): N 120.938 120.938 121.563 -0.625 RESID 478 (K): HA 4.573 4.573 4.599 -0.026 RESID 478 (K): CA 54.847 54.847 54.855 -0.008 RESID 478 (K): CB 35.321 35.321 34.233 1.088 RESID 478 (K): H 8.142 8.142 7.769 0.373 RESID 479 (T): N 108.076 108.076 113.516 -5.440 RESID 479 (T): HA 4.671 4.671 4.467 0.204 RESID 479 (T): CA 59.191 59.191 61.047 -1.856 RESID 479 (T): CB 72.228 72.228 70.963 1.265 RESID 479 (T): H 7.926 7.926 8.017 -0.091 RESID 480 (M): N 116.403 116.403 118.561 -2.158 RESID 480 (M): HA 3.352 3.352 3.938 -0.586 RESID 480 (M): CA 57.947 57.947 55.180 2.767 RESID 480 (M): CB 33.920 33.920 31.352 2.568 RESID 480 (M): H 8.899 8.899 8.364 0.535 RESID 481 (A): N 117.786 117.786 118.964 -1.178 RESID 481 (A): HA 4.084 4.084 4.043 0.041 RESID 481 (A): CA 52.595 52.595 54.171 -1.576 RESID 481 (A): CB 19.062 19.062 19.226 -0.164 RESID 481 (A): H 7.645 7.645 7.877 -0.232 RESID 482 (D): N 120.348 120.348 115.456 4.892 RESID 482 (D): CB 44.616 44.616 39.763 4.853 RESID 482 (D): H 7.887 7.887 8.487 -0.600 RESID 483 (S): HA 4.223 4.223 4.162 0.061 RESID 483 (S): CA 61.455 61.455 61.405 0.050 RESID 483 (S): CB 62.996 62.996 63.207 -0.211 RESID 484 (S): N 116.845 116.845 113.918 2.927 RESID 484 (S): HA 4.321 4.321 4.405 -0.084 RESID 484 (S): CA 60.584 60.584 59.419 1.165 RESID 484 (S): CB 64.314 64.314 62.759 1.555 RESID 484 (S): H 8.875 8.875 8.274 0.601 RESID 485 (Y): N 124.153 124.153 122.584 1.569 RESID 485 (Y): HA 3.880 3.880 3.971 -0.091 RESID 485 (Y): CA 63.314 63.314 61.819 1.495 RESID 485 (Y): CB 37.741 37.741 38.281 -0.540 RESID 485 (Y): H 8.018 8.018 8.275 -0.257 RESID 486 (N): N 115.339 115.339 116.450 -1.111 RESID 486 (N): HA 3.941 3.941 4.311 -0.370 RESID 486 (N): CA 56.706 56.706 56.306 0.400 RESID 486 (N): CB 38.056 38.056 38.062 -0.006 RESID 486 (N): H 8.665 8.665 7.944 0.721 RESID 487 (L): N 119.454 119.454 119.590 -0.136 RESID 487 (L): HA 3.938 3.938 4.085 -0.147 RESID 487 (L): CA 57.670 57.670 57.075 0.595 RESID 487 (L): CB 41.568 41.568 41.918 -0.350 RESID 487 (L): H 7.105 7.105 7.414 -0.309 RESID 488 (E): N 121.189 121.189 118.803 2.386 RESID 488 (E): HA 4.030 4.030 3.968 0.062 RESID 488 (E): CA 59.035 59.035 58.932 0.103 RESID 488 (E): CB 29.085 29.085 29.796 -0.711 RESID 488 (E): H 8.053 8.053 7.809 0.244 RESID 489 (V): N 119.073 119.073 116.823 2.250 RESID 489 (V): HA 3.018 3.018 3.545 -0.527 RESID 489 (V): CA 67.322 67.322 66.240 1.082 RESID 489 (V): CB 31.659 31.659 31.226 0.433 RESID 489 (V): H 7.769 7.769 7.355 0.414 RESID 490 (Q): N 116.214 116.214 117.497 -1.283 RESID 490 (Q): HA 3.832 3.832 4.077 -0.245 RESID 490 (Q): CA 58.756 58.756 58.381 0.375 RESID 490 (Q): CB 28.112 28.112 27.875 0.237 RESID 490 (Q): H 7.542 7.542 8.074 -0.532 RESID 491 (N): N 120.003 120.003 119.237 0.766 RESID 491 (N): HA 4.419 4.419 4.661 -0.242 RESID 491 (N): CA 56.160 56.160 55.752 0.409 RESID 491 (N): CB 38.060 38.060 38.374 -0.314 RESID 491 (N): H 8.582 8.582 7.871 0.711 RESID 492 (I): N 122.365 122.365 120.635 1.730 RESID 492 (I): CA 65.753 65.753 62.193 3.560 RESID 492 (I): CB 38.146 38.146 36.958 1.188 RESID 492 (I): H 8.186 8.186 7.508 0.678 RESID 493 (L): N 119.597 119.597 120.992 -1.395 RESID 493 (L): HA 4.005 4.005 3.984 0.021 RESID 493 (L): CA 58.859 58.859 58.554 0.305 RESID 493 (L): CB 41.536 41.536 41.703 -0.167 RESID 493 (L): H 8.224 8.224 8.306 -0.082 RESID 494 (S): N 114.884 114.884 113.732 1.152 RESID 494 (S): HA 4.430 4.430 4.269 0.161 RESID 494 (S): CA 62.072 62.072 60.844 1.228 RESID 494 (S): CB 62.703 62.703 63.126 -0.423 RESID 494 (S): H 8.464 8.464 7.711 0.753 RESID 495 (F): N 123.047 123.047 122.136 0.911 RESID 495 (F): HA 4.377 4.377 4.296 0.081 RESID 495 (F): CA 60.913 60.913 61.537 -0.624 RESID 495 (F): CB 39.050 39.050 39.468 -0.418 RESID 495 (F): H 7.915 7.915 7.559 0.356 RESID 496 (L): N 119.311 119.311 118.439 0.872 RESID 496 (L): HA 3.905 3.905 4.624 -0.719 RESID 496 (L): CA 57.601 57.601 57.403 0.198 RESID 496 (L): CB 41.901 41.901 41.785 0.117 RESID 496 (L): H 8.386 8.386 8.573 -0.187 RESID 497 (K): N 117.550 117.550 119.976 -2.426 RESID 497 (K): HA 3.940 3.940 4.054 -0.114 RESID 497 (K): CA 58.275 58.275 58.730 -0.455 RESID 497 (K): CB 32.494 32.494 32.386 0.108 RESID 497 (K): H 7.670 7.670 7.901 -0.231 RESID 498 (M): N 116.106 116.106 117.083 -0.977 RESID 498 (M): HA 4.354 4.354 4.250 0.104 RESID 498 (M): CA 55.994 55.994 57.821 -1.827 RESID 498 (M): CB 32.772 32.772 33.741 -0.969 RESID 498 (M): H 7.421 7.421 7.502 -0.081 RESID 499 (Q): N 118.651 118.651 111.820 6.831 RESID 499 (Q): HA 4.184 4.184 4.454 -0.270 RESID 499 (Q): CA 55.308 55.308 55.767 -0.459 RESID 499 (Q): H 7.617 7.617 8.194 -0.577 N HA C CA CB H RESID 366 (M): -0.273 -0.222 ----- 0.352 -0.573 1.335 RESID 367 (G): -3.260 ----- ----- 0.222 ----- -0.420 RESID 368 (D): 0.175 0.002 ----- 0.823 -0.190 -0.002 RESID 369 (I): 6.180 0.006 ----- -0.098 1.504 0.058 RESID 370 (T): -2.013 -0.095 ----- 1.825 2.002 0.324 RESID 371 (S): -3.001 -0.192 ----- 0.537 -0.019 0.389 RESID 372 (I): 3.237 ----- ----- -4.939 2.690 -0.450 RESID 373 (P): ----- -0.241 ----- 1.436 1.627 ----- RESID 374 (E): -1.205 -0.022 ----- 0.955 2.022 0.148 RESID 375 (L): -3.508 0.076 ----- -1.109 1.525 -0.251 RESID 376 (A): -2.377 0.650 ----- 0.500 -0.344 0.155 RESID 377 (D): 3.933 -0.003 ----- 0.169 2.090 -0.162 RESID 378 (Y): -0.142 0.492 ----- 3.186 0.768 1.311 RESID 379 (I): 6.922 -0.358 ----- -0.138 -0.747 0.839 RESID 380 (K): 2.758 0.238 ----- 0.896 0.715 -0.941 RESID 381 (V): 3.614 0.282 ----- 1.459 -0.957 1.309 RESID 382 (F): 6.000 -0.123 ----- -1.088 2.457 1.607 RESID 383 (K): 2.712 ----- ----- 0.524 0.240 -0.075 RESID 384 (P): ----- ----- ----- 0.378 -0.004 ----- RESID 385 (K): 2.606 0.233 ----- -0.431 0.735 -0.132 RESID 386 (K): 0.189 0.022 ----- -0.331 0.264 -0.756 RESID 387 (L): 0.431 -0.235 ----- 0.463 -0.175 0.490 RESID 388 (T): -0.683 -0.278 ----- 1.148 0.286 -0.016 RESID 389 (L): -1.578 0.347 ----- -1.063 1.352 -0.274 RESID 390 (K): 3.346 0.412 ----- -1.602 2.545 -0.102 RESID 391 (G): -1.099 ----- ----- -0.255 ----- 0.093 RESID 392 (Y): -0.025 0.263 ----- -0.761 3.495 -0.398 RESID 393 (K): 2.435 -0.118 ----- 0.175 -0.157 1.181 RESID 394 (Q): 5.263 0.055 ----- 1.611 1.658 0.390 RESID 395 (Y): 3.680 0.883 ----- 2.183 2.316 0.947 RESID 396 (W): 0.940 -0.227 ----- 3.251 1.401 1.994 RESID 397 (C): 2.223 ----- ----- -1.024 1.749 0.405 RESID 398 (T): -6.405 0.252 ----- -2.532 0.851 0.962 RESID 399 (F): 4.676 0.292 ----- -0.274 1.789 0.498 RESID 400 (K): 2.174 -0.078 ----- 0.534 0.348 0.273 RESID 401 (D): -0.417 -0.185 ----- -0.299 -0.337 0.314 RESID 402 (T): -3.644 0.231 ----- -0.519 -0.826 0.122 RESID 403 (S): -1.055 0.651 ----- 0.663 -0.368 -0.308 RESID 404 (I): 1.288 0.416 ----- 1.411 2.434 0.503 RESID 405 (S): 7.011 0.155 ----- 0.296 -0.621 0.385 RESID 406 (C): -2.214 0.136 ----- -1.576 0.689 -0.297 RESID 407 (Y): -2.443 -0.291 ----- 1.457 1.861 1.903 RESID 408 (K): -1.422 0.263 ----- 3.026 -0.453 0.717 RESID 409 (S): -5.617 -0.261 ----- -0.024 0.809 -0.218 RESID 410 (K): 3.500 ----- ----- 1.751 -0.299 -0.581 RESID 411 (E): -1.458 0.554 ----- 1.779 -1.127 0.501 RESID 412 (E): 0.346 0.486 ----- -1.334 1.312 -1.183 RESID 413 (S): 2.979 ----- ----- -1.365 0.460 -0.947 RESID 414 (S): -2.699 0.021 ----- -0.803 -0.681 -0.843 RESID 415 (G): 1.754 ----- ----- -1.399 ----- 0.263 RESID 416 (T): 3.067 ----- ----- ----- 0.619 0.819 RESID 417 (P): ----- -0.273 ----- -0.132 -1.029 ----- RESID 418 (A): 0.406 -0.117 ----- 0.201 -0.553 -0.550 RESID 419 (H): -8.076 -0.148 ----- -1.609 1.891 -0.815 RESID 420 (Q): -0.078 0.487 ----- 0.746 2.106 -0.153 RESID 421 (M): 1.912 0.026 ----- 1.738 -1.073 0.495 RESID 422 (N): 1.398 0.160 ----- -0.379 0.794 0.127 RESID 423 (L): 1.595 -0.075 ----- 1.392 0.614 0.985 RESID 424 (R): 5.492 0.427 ----- 2.449 -0.529 0.082 RESID 425 (G): 6.507 ----- ----- 0.149 ----- 0.349 RESID 426 (C): -0.253 0.059 ----- 2.103 -2.774 0.433 RESID 427 (E): -2.085 0.303 ----- -0.387 1.009 -0.575 RESID 428 (V): -1.586 0.610 ----- -0.281 0.752 0.096 RESID 429 (T): -1.045 ----- ----- -1.192 1.591 1.149 RESID 430 (P): ----- 0.081 ----- 0.486 0.899 ----- RESID 431 (D): 0.631 -0.291 ----- 0.216 -1.294 -0.357 RESID 432 (V): -0.081 -0.050 ----- 0.487 1.159 0.268 RESID 433 (N): -2.390 -0.099 ----- 0.705 -0.208 0.730 RESID 434 (I): 4.231 -0.446 ----- 3.511 0.004 0.444 RESID 435 (S): 1.811 ----- ----- 1.116 -0.792 0.615 RESID 436 (G): 1.560 ----- ----- 0.133 ----- -0.361 RESID 437 (Q): 1.254 -0.308 ----- 0.353 1.183 0.265 RESID 438 (K): -0.108 -0.260 ----- -0.676 1.357 0.021 RESID 439 (F): 1.562 -0.441 ----- -1.682 -0.259 0.011 RESID 440 (N): -3.013 ----- ----- -0.596 -0.970 -0.557 RESID 441 (I): 1.858 0.116 ----- 1.808 5.081 1.420 RESID 442 (K): -2.294 0.542 ----- 1.265 0.998 0.184 RESID 443 (L): -2.366 0.606 ----- 0.017 1.711 1.580 RESID 444 (L): -3.265 -0.001 ----- 0.674 -3.160 0.351 RESID 445 (I): 3.491 ----- ----- 0.000 -0.776 1.037 RESID 446 (P): ----- -0.004 ----- 1.817 0.004 ----- RESID 447 (V): 1.197 -0.019 ----- 0.490 0.940 0.171 RESID 448 (A): 3.307 -0.195 ----- 0.884 -0.325 0.031 RESID 449 (E): -3.703 0.151 ----- -0.653 -0.623 -0.309 RESID 450 (G): 3.187 ----- ----- 1.002 ----- -0.162 RESID 451 (M): 1.165 0.088 ----- -0.864 -1.389 0.522 RESID 452 (N): 0.413 0.016 ----- -0.779 1.348 0.520 RESID 453 (E): 2.307 1.130 ----- -1.000 1.277 -0.181 RESID 454 (I): 1.786 0.309 ----- 0.031 1.476 1.082 RESID 455 (W): -0.514 -0.300 ----- -1.501 1.604 0.889 RESID 456 (L): -3.307 0.418 ----- -0.844 1.147 1.516 RESID 457 (R): 0.845 -0.262 ----- 0.443 -0.336 0.937 RESID 458 (C): 6.610 -0.050 ----- 0.945 -0.668 0.253 RESID 459 (D): -2.213 -0.094 ----- 3.590 1.855 0.757 RESID 460 (N): -6.852 -0.471 ----- -0.308 -0.431 0.242 RESID 461 (E): -2.131 ----- ----- -0.134 0.091 -0.124 RESID 462 (K): 0.852 0.574 ----- 0.877 0.297 -0.421 RESID 463 (Q): 2.804 0.085 ----- 0.113 4.221 0.113 RESID 464 (Y): -3.321 0.467 ----- 0.308 0.622 0.342 RESID 465 (A): 2.384 -0.160 ----- 1.435 0.393 0.647 RESID 466 (H): -4.450 -0.460 ----- 0.777 -1.206 -0.361 RESID 467 (W): 2.103 -0.787 ----- 2.017 -2.286 0.881 RESID 468 (M): 2.865 0.022 ----- -0.696 -0.750 1.667 RESID 469 (A): -0.665 -0.318 ----- 1.714 2.518 -0.187 RESID 470 (A): -2.458 -0.379 ----- 0.967 -1.015 -0.262 RESID 471 (C): -0.680 -0.032 ----- 1.145 0.015 -0.090 RESID 472 (R): -1.307 -0.278 ----- 1.264 0.758 1.065 RESID 473 (L): 2.816 -0.129 ----- 2.452 -0.843 0.495 RESID 474 (A): 2.840 0.395 ----- 0.628 1.510 0.479 RESID 475 (S): -0.920 0.584 ----- -0.038 0.448 -0.113 RESID 476 (K): -0.404 0.234 ----- -1.034 0.386 -0.558 RESID 477 (G): -0.378 ----- ----- -0.222 ----- 0.090 RESID 478 (K): -0.625 -0.026 ----- -0.008 1.088 0.373 RESID 479 (T): -5.440 0.204 ----- -1.856 1.265 -0.091 RESID 480 (M): -2.158 -0.586 ----- 2.767 2.568 0.535 RESID 481 (A): -1.178 0.041 ----- -1.576 -0.164 -0.232 RESID 482 (D): 4.892 ----- ----- ----- 4.853 -0.600 RESID 483 (S): ----- 0.061 ----- 0.050 -0.211 ----- RESID 484 (S): 2.927 -0.084 ----- 1.165 1.555 0.601 RESID 485 (Y): 1.569 -0.091 ----- 1.495 -0.540 -0.257 RESID 486 (N): -1.111 -0.370 ----- 0.400 -0.006 0.721 RESID 487 (L): -0.136 -0.147 ----- 0.595 -0.350 -0.309 RESID 488 (E): 2.386 0.062 ----- 0.103 -0.711 0.244 RESID 489 (V): 2.250 -0.527 ----- 1.082 0.433 0.414 RESID 490 (Q): -1.283 -0.245 ----- 0.375 0.237 -0.532 RESID 491 (N): 0.766 -0.242 ----- 0.409 -0.314 0.711 RESID 492 (I): 1.730 ----- ----- 3.560 1.188 0.678 RESID 493 (L): -1.395 0.021 ----- 0.305 -0.167 -0.082 RESID 494 (S): 1.152 0.161 ----- 1.228 -0.423 0.753 RESID 495 (F): 0.911 0.081 ----- -0.624 -0.418 0.356 RESID 496 (L): 0.872 -0.719 ----- 0.198 0.117 -0.187 RESID 497 (K): -2.426 -0.114 ----- -0.455 0.108 -0.231 RESID 498 (M): -0.977 0.104 ----- -1.827 -0.969 -0.081 RESID 499 (Q): 6.831 -0.270 ----- -0.459 ----- -0.577 DATA CS_STAT_INFO N RMS: 2.981 ppm Count: 128 Average Difference: -0.451 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 128 Average Difference: -0.040 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 133 Average Difference: -0.330 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.432 ppm Count: 127 Average Difference: -0.524 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 128 Average Difference: -0.244 +/- 0.627 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.746 -0.621 RESID 365 (H): CA 55.015 55.015 56.412 -1.397 RESID 365 (H): CB 31.929 31.929 29.855 2.074 RESID 366 (M): N 120.431 120.431 121.621 -1.190 RESID 366 (M): HA 4.345 4.345 4.702 -0.357 RESID 366 (M): CA 55.337 55.337 55.469 -0.132 RESID 366 (M): CB 32.668 32.668 34.453 -1.785 RESID 366 (M): H 8.373 8.373 8.045 0.328 RESID 367 (G): N 109.318 109.318 112.110 -2.792 RESID 367 (G): CA 45.457 45.457 45.123 0.334 RESID 367 (G): H 8.224 8.224 8.677 -0.453 RESID 368 (D): N 120.307 120.307 121.337 -1.030 RESID 368 (D): HA 4.600 4.600 4.325 0.275 RESID 368 (D): CA 54.513 54.513 54.675 -0.162 RESID 368 (D): CB 41.326 41.326 40.201 1.125 RESID 368 (D): H 8.199 8.199 8.439 -0.240 RESID 369 (I): N 120.668 120.668 117.297 3.371 RESID 369 (I): HA 4.218 4.218 4.020 0.198 RESID 369 (I): CA 61.584 61.584 62.441 -0.857 RESID 369 (I): CB 38.768 38.768 38.239 0.529 RESID 369 (I): H 8.138 8.138 8.131 0.007 RESID 370 (T): N 117.564 117.564 109.916 7.648 RESID 370 (T): HA 4.322 4.322 4.072 0.250 RESID 370 (T): CA 62.332 62.332 62.619 -0.287 RESID 370 (T): CB 69.946 69.946 67.677 2.269 RESID 370 (T): H 8.230 8.230 7.905 0.325 RESID 371 (S): N 118.467 118.467 114.041 4.426 RESID 371 (S): HA 4.445 4.445 4.440 0.005 RESID 371 (S): CA 58.274 58.274 58.054 0.220 RESID 371 (S): CB 63.996 63.996 63.627 0.369 RESID 371 (S): H 8.158 8.158 7.925 0.233 RESID 372 (I): N 123.959 123.959 122.632 1.327 RESID 372 (I): CA 58.716 58.716 63.089 -4.373 RESID 372 (I): CB 38.919 38.919 35.396 3.523 RESID 372 (I): H 8.112 8.112 8.378 -0.266 RESID 373 (P): HA 4.352 4.352 4.642 -0.290 RESID 373 (P): CA 63.181 63.181 61.577 1.604 RESID 373 (P): CB 31.707 31.707 30.054 1.653 RESID 374 (E): N 119.349 119.349 119.754 -0.405 RESID 374 (E): HA 4.787 4.787 4.351 0.436 RESID 374 (E): CA 55.317 55.317 56.573 -1.256 RESID 374 (E): CB 33.591 33.591 30.028 3.563 RESID 374 (E): H 8.017 8.017 7.608 0.409 RESID 375 (L): N 122.288 122.288 126.636 -4.348 RESID 375 (L): HA 4.478 4.478 4.529 -0.051 RESID 375 (L): CA 53.930 53.930 55.068 -1.138 RESID 375 (L): CB 44.656 44.656 43.374 1.282 RESID 375 (L): H 8.036 8.036 8.335 -0.299 RESID 376 (A): N 125.461 125.461 127.436 -1.975 RESID 376 (A): HA 5.246 5.246 5.267 -0.021 RESID 376 (A): CA 51.745 51.745 51.432 0.313 RESID 376 (A): CB 21.586 21.586 22.231 -0.645 RESID 376 (A): H 8.181 8.181 8.165 0.016 RESID 377 (D): N 122.242 122.242 120.421 1.821 RESID 377 (D): HA 4.319 4.319 4.759 -0.440 RESID 377 (D): CA 53.752 53.752 53.788 -0.037 RESID 377 (D): CB 46.639 46.639 44.028 2.611 RESID 377 (D): H 8.326 8.326 8.887 -0.561 RESID 378 (Y): N 118.961 118.961 119.528 -0.567 RESID 378 (Y): HA 5.391 5.391 4.701 0.690 RESID 378 (Y): CA 59.581 59.581 58.156 1.425 RESID 378 (Y): CB 39.023 39.023 38.557 0.466 RESID 378 (Y): H 8.869 8.869 7.582 1.287 RESID 379 (I): N 125.214 125.214 121.895 3.319 RESID 379 (I): HA 4.330 4.330 4.334 -0.004 RESID 379 (I): CA 58.732 58.732 59.695 -0.963 RESID 379 (I): CB 40.976 40.976 41.797 -0.821 RESID 379 (I): H 8.608 8.608 8.148 0.460 RESID 380 (K): N 122.917 122.917 125.166 -2.249 RESID 380 (K): HA 5.112 5.112 5.379 -0.267 RESID 380 (K): CA 55.836 55.836 53.857 1.979 RESID 380 (K): CB 35.025 35.025 34.678 0.347 RESID 380 (K): H 7.424 7.424 8.583 -1.159 RESID 381 (V): N 122.839 122.839 122.257 0.582 RESID 381 (V): HA 5.263 5.263 5.287 -0.024 RESID 381 (V): CA 61.516 61.516 59.799 1.717 RESID 381 (V): CB 35.148 35.148 35.233 -0.085 RESID 381 (V): H 9.223 9.223 7.824 1.399 RESID 382 (F): N 129.509 129.509 123.102 6.407 RESID 382 (F): HA 4.843 4.843 5.144 -0.301 RESID 382 (F): CA 55.505 55.505 56.244 -0.739 RESID 382 (F): CB 42.862 42.862 40.859 2.003 RESID 382 (F): H 9.451 9.451 7.917 1.534 RESID 383 (K): N 126.417 126.417 122.717 3.700 RESID 383 (K): CA 52.841 52.841 52.963 -0.122 RESID 383 (K): CB 33.219 33.219 33.703 -0.484 RESID 383 (K): H 7.582 7.582 7.996 -0.414 RESID 384 (P): CA 63.697 63.697 62.594 1.103 RESID 384 (P): CB 31.969 31.969 32.083 -0.114 RESID 385 (K): N 118.026 118.026 118.016 0.010 RESID 385 (K): HA 4.215 4.215 3.962 0.253 RESID 385 (K): CA 56.345 56.345 58.402 -2.057 RESID 385 (K): CB 33.033 33.033 31.481 1.552 RESID 385 (K): H 8.138 8.138 8.385 -0.247 RESID 386 (K): N 120.816 120.816 118.850 1.966 RESID 386 (K): HA 4.186 4.186 4.341 -0.155 RESID 386 (K): CA 56.862 56.862 56.798 0.064 RESID 386 (K): CB 32.827 32.827 32.346 0.481 RESID 386 (K): H 7.727 7.727 8.105 -0.378 RESID 387 (L): N 121.214 121.214 119.217 1.997 RESID 387 (L): HA 4.168 4.168 4.448 -0.280 RESID 387 (L): CA 56.508 56.508 55.010 1.498 RESID 387 (L): CB 41.642 41.642 42.758 -1.116 RESID 387 (L): H 8.241 8.241 7.934 0.307 RESID 388 (T): N 112.798 112.798 114.857 -2.059 RESID 388 (T): HA 4.313 4.313 4.100 0.213 RESID 388 (T): CA 61.795 61.795 63.056 -1.261 RESID 388 (T): CB 69.875 69.875 68.123 1.752 RESID 388 (T): H 7.700 7.700 7.986 -0.286 RESID 389 (L): N 124.091 124.091 125.230 -1.139 RESID 389 (L): HA 4.354 4.354 4.656 -0.302 RESID 389 (L): CA 55.533 55.533 54.854 0.679 RESID 389 (L): CB 42.298 42.298 40.762 1.536 RESID 389 (L): H 8.260 8.260 8.194 0.066 RESID 390 (K): N 121.153 121.153 120.725 0.428 RESID 390 (K): HA 4.320 4.320 4.167 0.153 RESID 390 (K): CA 56.211 56.211 57.674 -1.463 RESID 390 (K): CB 33.675 33.675 32.042 1.633 RESID 390 (K): H 8.202 8.202 8.239 -0.037 RESID 391 (G): N 107.270 107.270 107.491 -0.221 RESID 391 (G): CA 44.875 44.875 46.352 -1.477 RESID 391 (G): H 7.876 7.876 8.160 -0.284 RESID 392 (Y): N 118.471 118.471 127.355 -8.884 RESID 392 (Y): HA 4.446 4.446 4.426 0.020 RESID 392 (Y): CA 59.047 59.047 59.862 -0.815 RESID 392 (Y): CB 39.825 39.825 37.242 2.583 RESID 392 (Y): H 8.183 8.183 8.570 -0.387 RESID 393 (K): N 122.833 122.833 122.782 0.051 RESID 393 (K): HA 4.515 4.515 4.769 -0.254 RESID 393 (K): CA 55.174 55.174 54.463 0.711 RESID 393 (K): CB 35.720 35.720 35.076 0.644 RESID 393 (K): H 8.731 8.731 7.810 0.921 RESID 394 (Q): N 124.759 124.759 119.017 5.742 RESID 394 (Q): HA 4.678 4.678 5.565 -0.887 RESID 394 (Q): CA 56.607 56.607 54.719 1.888 RESID 394 (Q): CB 31.048 31.048 31.260 -0.212 RESID 394 (Q): H 8.776 8.776 8.595 0.181 RESID 395 (Y): N 125.112 125.112 122.731 2.381 RESID 395 (Y): HA 5.074 5.074 5.336 -0.262 RESID 395 (Y): CA 57.164 57.164 55.604 1.560 RESID 395 (Y): CB 42.672 42.672 41.688 0.984 RESID 395 (Y): H 8.774 8.774 8.972 -0.198 RESID 396 (W): N 122.638 122.638 125.675 -3.037 RESID 396 (W): HA 4.682 4.682 5.321 -0.639 RESID 396 (W): CA 57.218 57.218 54.129 3.089 RESID 396 (W): CB 29.504 29.504 29.256 0.248 RESID 396 (W): H 8.975 8.975 8.132 0.843 RESID 397 (C): N 127.146 127.146 123.252 3.894 RESID 397 (C): CA 57.367 57.367 56.920 0.447 RESID 397 (C): CB 31.706 31.706 30.342 1.364 RESID 397 (C): H 8.804 8.804 8.655 0.149 RESID 398 (T): N 110.578 110.578 115.462 -4.884 RESID 398 (T): HA 5.358 5.358 5.145 0.213 RESID 398 (T): CA 58.704 58.704 60.318 -1.614 RESID 398 (T): CB 71.833 71.833 70.899 0.934 RESID 398 (T): H 9.090 9.090 8.108 0.982 RESID 399 (F): N 127.322 127.322 127.087 0.235 RESID 399 (F): HA 4.953 4.953 4.556 0.397 RESID 399 (F): CA 56.246 56.246 57.957 -1.711 RESID 399 (F): CB 42.185 42.185 39.183 3.002 RESID 399 (F): H 8.846 8.846 8.408 0.438 RESID 400 (K): N 125.391 125.391 123.568 1.823 RESID 400 (K): HA 4.527 4.527 4.525 0.002 RESID 400 (K): CA 55.977 55.977 54.952 1.025 RESID 400 (K): CB 35.915 35.915 34.024 1.891 RESID 400 (K): H 8.252 8.252 7.560 0.692 RESID 401 (D): N 125.083 125.083 117.293 7.790 RESID 401 (D): HA 4.078 4.078 4.290 -0.212 RESID 401 (D): CA 57.483 57.483 57.594 -0.111 RESID 401 (D): CB 39.521 39.521 40.753 -1.232 RESID 401 (D): H 9.408 9.408 8.989 0.419 RESID 402 (T): N 112.024 112.024 107.065 4.959 RESID 402 (T): HA 4.767 4.767 4.292 0.475 RESID 402 (T): CA 60.811 60.811 62.290 -1.479 RESID 402 (T): CB 68.823 68.823 69.350 -0.527 RESID 402 (T): H 8.224 8.224 8.034 0.190 RESID 403 (S): N 116.142 116.142 117.619 -1.477 RESID 403 (S): HA 5.428 5.428 4.752 0.676 RESID 403 (S): CA 58.297 58.297 57.414 0.883 RESID 403 (S): CB 66.409 66.409 64.104 2.305 RESID 403 (S): H 8.197 8.197 7.704 0.493 RESID 404 (I): N 122.292 122.292 126.995 -4.703 RESID 404 (I): HA 4.929 4.929 4.347 0.582 RESID 404 (I): CA 59.804 59.804 59.934 -0.130 RESID 404 (I): CB 41.420 41.420 39.170 2.249 RESID 404 (I): H 8.411 8.411 8.228 0.183 RESID 405 (S): N 122.244 122.244 119.463 2.781 RESID 405 (S): HA 4.966 4.966 4.875 0.091 RESID 405 (S): CA 57.735 57.735 56.552 1.183 RESID 405 (S): CB 65.388 65.388 65.910 -0.522 RESID 405 (S): H 8.752 8.752 8.041 0.711 RESID 406 (C): N 120.004 120.004 121.343 -1.339 RESID 406 (C): HA 4.967 4.967 4.692 0.275 RESID 406 (C): CA 57.058 57.058 57.839 -0.781 RESID 406 (C): CB 29.440 29.440 28.464 0.976 RESID 406 (C): H 8.470 8.470 8.238 0.232 RESID 407 (Y): N 122.704 122.704 127.910 -5.206 RESID 407 (Y): HA 5.023 5.023 4.652 0.371 RESID 407 (Y): CA 56.983 56.983 57.557 -0.574 RESID 407 (Y): CB 41.574 41.574 40.752 0.822 RESID 407 (Y): H 10.013 10.013 7.812 2.201 RESID 408 (K): N 121.897 121.897 122.825 -0.928 RESID 408 (K): HA 4.346 4.346 4.747 -0.401 RESID 408 (K): CA 60.019 60.019 56.978 3.041 RESID 408 (K): CB 32.712 32.712 33.989 -1.277 RESID 408 (K): H 9.734 9.734 8.526 1.208 RESID 409 (S): N 106.720 106.720 110.443 -3.723 RESID 409 (S): HA 4.776 4.776 4.857 -0.081 RESID 409 (S): CA 57.180 57.180 57.941 -0.760 RESID 409 (S): CB 65.870 65.870 65.103 0.767 RESID 409 (S): H 7.518 7.518 7.852 -0.334 RESID 410 (K): N 122.302 122.302 122.748 -0.446 RESID 410 (K): CA 59.234 59.234 58.392 0.842 RESID 410 (K): CB 32.299 32.299 32.128 0.171 RESID 410 (K): H 8.195 8.195 8.800 -0.605 RESID 411 (E): N 118.983 118.983 121.094 -2.111 RESID 411 (E): HA 4.782 4.782 4.134 0.648 RESID 411 (E): CA 59.535 59.535 59.146 0.389 RESID 411 (E): CB 28.688 28.688 29.419 -0.732 RESID 411 (E): H 8.752 8.752 8.525 0.227 RESID 412 (E): N 118.384 118.384 119.057 -0.673 RESID 412 (E): HA 4.493 4.493 4.440 0.053 RESID 412 (E): CA 55.789 55.789 56.763 -0.974 RESID 412 (E): CB 30.005 30.005 29.579 0.426 RESID 412 (E): H 7.234 7.234 7.808 -0.574 RESID 413 (S): N 114.767 114.767 116.727 -1.960 RESID 413 (S): CA 59.764 59.764 61.608 -1.843 RESID 413 (S): CB 62.965 62.965 63.280 -0.315 RESID 413 (S): H 7.382 7.382 8.523 -1.141 RESID 414 (S): N 114.496 114.496 114.342 0.154 RESID 414 (S): HA 4.560 4.560 4.650 -0.090 RESID 414 (S): CA 58.574 58.574 58.344 0.230 RESID 414 (S): CB 63.829 63.829 64.011 -0.182 RESID 414 (S): H 7.682 7.682 7.956 -0.274 RESID 415 (G): N 111.107 111.107 108.843 2.264 RESID 415 (G): CA 44.233 44.233 44.845 -0.612 RESID 415 (G): H 7.918 7.918 8.111 -0.193 RESID 416 (T): N 120.214 120.214 117.237 2.977 RESID 416 (T): CB 70.035 70.035 69.713 0.322 RESID 416 (T): H 8.622 8.622 8.285 0.337 RESID 417 (P): HA 4.475 4.475 3.686 0.789 RESID 417 (P): CA 63.045 63.045 63.487 -0.443 RESID 417 (P): CB 31.578 31.578 31.706 -0.128 RESID 418 (A): N 125.591 125.591 125.922 -0.331 RESID 418 (A): HA 3.956 3.956 4.030 -0.074 RESID 418 (A): CA 54.535 54.535 53.861 0.674 RESID 418 (A): CB 18.907 18.907 19.701 -0.794 RESID 418 (A): H 8.288 8.288 8.186 0.102 RESID 419 (H): N 108.119 108.119 114.829 -6.710 RESID 419 (H): HA 4.622 4.622 4.656 -0.034 RESID 419 (H): CA 54.580 54.580 55.980 -1.399 RESID 419 (H): CB 34.219 34.219 31.920 2.299 RESID 419 (H): H 7.072 7.072 7.774 -0.702 RESID 420 (Q): N 123.083 123.083 120.933 2.150 RESID 420 (Q): HA 5.155 5.155 4.790 0.365 RESID 420 (Q): CA 55.504 55.504 54.632 0.872 RESID 420 (Q): CB 32.490 32.490 31.420 1.070 RESID 420 (Q): H 8.669 8.669 7.892 0.777 RESID 421 (M): N 122.330 122.330 118.878 3.452 RESID 421 (M): HA 4.621 4.621 4.762 -0.141 RESID 421 (M): CA 54.892 54.892 54.016 0.876 RESID 421 (M): CB 35.650 35.650 36.562 -0.912 RESID 421 (M): H 8.995 8.995 8.003 0.992 RESID 422 (N): N 123.220 123.220 119.932 3.288 RESID 422 (N): HA 4.948 4.948 4.934 0.014 RESID 422 (N): CA 52.631 52.631 52.345 0.286 RESID 422 (N): CB 38.739 38.739 37.968 0.771 RESID 422 (N): H 8.728 8.728 8.561 0.167 RESID 423 (L): N 126.072 126.072 123.725 2.347 RESID 423 (L): HA 4.116 4.116 4.366 -0.250 RESID 423 (L): CA 56.613 56.613 54.958 1.655 RESID 423 (L): CB 42.457 42.457 41.486 0.971 RESID 423 (L): H 8.942 8.942 8.239 0.703 RESID 424 (R): N 121.977 121.977 117.040 4.937 RESID 424 (R): HA 4.372 4.372 3.963 0.409 RESID 424 (R): CA 59.034 59.034 56.584 2.450 RESID 424 (R): CB 29.610 29.610 30.272 -0.662 RESID 424 (R): H 8.000 8.000 8.012 -0.012 RESID 425 (G): N 114.852 114.852 110.137 4.715 RESID 425 (G): CA 45.810 45.810 45.300 0.510 RESID 425 (G): H 9.033 9.033 8.340 0.693 RESID 426 (C): N 117.102 117.102 117.633 -0.531 RESID 426 (C): HA 4.899 4.899 4.605 0.294 RESID 426 (C): CA 57.760 57.760 56.273 1.487 RESID 426 (C): CB 28.824 28.824 30.272 -1.448 RESID 426 (C): H 8.248 8.248 7.904 0.344 RESID 427 (E): N 119.501 119.501 120.993 -1.492 RESID 427 (E): HA 4.777 4.777 4.558 0.219 RESID 427 (E): CA 55.391 55.391 54.964 0.427 RESID 427 (E): CB 31.938 31.938 30.622 1.316 RESID 427 (E): H 8.449 8.449 8.716 -0.267 RESID 428 (V): N 125.286 125.286 121.755 3.531 RESID 428 (V): HA 4.890 4.890 4.390 0.500 RESID 428 (V): CA 60.752 60.752 61.239 -0.487 RESID 428 (V): CB 33.975 33.975 32.388 1.587 RESID 428 (V): H 8.624 8.624 8.470 0.154 RESID 429 (T): N 124.132 124.132 121.906 2.226 RESID 429 (T): CA 59.338 59.338 60.172 -0.834 RESID 429 (T): CB 72.021 72.021 70.365 1.656 RESID 429 (T): H 9.247 9.247 8.294 0.953 RESID 430 (P): HA 4.649 4.649 4.556 0.093 RESID 430 (P): CA 62.738 62.738 62.794 -0.056 RESID 430 (P): CB 33.568 33.568 32.677 0.891 RESID 431 (D): N 122.066 122.066 121.142 0.924 RESID 431 (D): HA 4.647 4.647 5.069 -0.422 RESID 431 (D): CA 54.669 54.669 54.506 0.163 RESID 431 (D): CB 42.105 42.105 42.480 -0.375 RESID 431 (D): H 8.250 8.250 8.419 -0.169 RESID 432 (V): N 121.874 121.874 120.703 1.171 RESID 432 (V): HA 4.499 4.499 4.569 -0.070 RESID 432 (V): CA 60.088 60.088 59.906 0.182 RESID 432 (V): CB 35.032 35.032 35.156 -0.124 RESID 432 (V): H 8.305 8.305 7.982 0.323 RESID 433 (N): N 124.366 124.366 124.282 0.084 RESID 433 (N): HA 4.682 4.682 5.050 -0.368 RESID 433 (N): CA 52.761 52.761 52.182 0.579 RESID 433 (N): CB 40.279 40.279 39.961 0.318 RESID 433 (N): H 8.637 8.637 8.229 0.408 RESID 434 (I): N 126.786 126.786 123.064 3.722 RESID 434 (I): HA 3.371 3.371 3.857 -0.486 RESID 434 (I): CA 64.518 64.518 62.384 2.134 RESID 434 (I): CB 37.175 37.175 36.841 0.334 RESID 434 (I): H 8.943 8.943 8.920 0.023 RESID 435 (S): N 118.305 118.305 118.427 -0.122 RESID 435 (S): CA 61.633 61.633 61.013 0.620 RESID 435 (S): CB 62.435 62.435 63.097 -0.662 RESID 435 (S): H 8.578 8.578 8.274 0.304 RESID 436 (G): N 107.443 107.443 106.014 1.429 RESID 436 (G): CA 44.861 44.861 44.562 0.299 RESID 436 (G): H 7.620 7.620 7.965 -0.345 RESID 437 (Q): N 116.895 116.895 117.610 -0.715 RESID 437 (Q): HA 3.290 3.290 3.476 -0.186 RESID 437 (Q): CA 56.701 56.701 56.480 0.221 RESID 437 (Q): CB 26.745 26.745 25.768 0.977 RESID 437 (Q): H 7.798 7.798 7.485 0.313 RESID 438 (K): N 119.308 119.308 119.518 -0.210 RESID 438 (K): HA 4.142 4.142 4.161 -0.019 RESID 438 (K): CA 55.043 55.043 54.559 0.484 RESID 438 (K): CB 33.945 33.945 31.893 2.052 RESID 438 (K): H 7.522 7.522 7.449 0.073 RESID 439 (F): N 125.905 125.905 123.491 2.414 RESID 439 (F): HA 4.211 4.211 3.961 0.250 RESID 439 (F): CA 55.639 55.639 57.084 -1.445 RESID 439 (F): CB 38.929 38.929 37.362 1.567 RESID 439 (F): H 8.461 8.461 7.358 1.103 RESID 440 (N): N 120.787 120.787 123.207 -2.420 RESID 440 (N): CA 51.913 51.913 52.174 -0.261 RESID 440 (N): CB 40.803 40.803 40.713 0.090 RESID 440 (N): H 7.638 7.638 8.263 -0.625 RESID 441 (I): N 123.421 123.421 124.734 -1.313 RESID 441 (I): HA 4.171 4.171 4.222 -0.051 RESID 441 (I): CA 61.567 61.567 60.224 1.343 RESID 441 (I): CB 41.487 41.487 40.304 1.183 RESID 441 (I): H 9.550 9.550 9.432 0.118 RESID 442 (K): N 126.267 126.267 129.736 -3.469 RESID 442 (K): HA 4.462 4.462 4.044 0.418 RESID 442 (K): CA 56.383 56.383 54.780 1.603 RESID 442 (K): CB 32.987 32.987 32.185 0.802 RESID 442 (K): H 8.703 8.703 8.468 0.235 RESID 443 (L): N 125.194 125.194 128.150 -2.956 RESID 443 (L): HA 5.272 5.272 4.686 0.586 RESID 443 (L): CA 53.349 53.349 53.056 0.293 RESID 443 (L): CB 44.704 44.704 43.268 1.436 RESID 443 (L): H 9.223 9.223 7.573 1.650 RESID 444 (L): N 122.753 122.753 126.981 -4.228 RESID 444 (L): HA 5.014 5.014 5.282 -0.268 RESID 444 (L): CA 53.918 53.918 52.995 0.923 RESID 444 (L): CB 43.624 43.624 46.727 -3.103 RESID 444 (L): H 8.420 8.420 7.992 0.428 RESID 445 (I): N 125.584 125.584 120.940 4.644 RESID 445 (I): CA 58.285 58.285 58.314 -0.029 RESID 445 (I): CB 41.036 41.036 41.858 -0.822 RESID 445 (I): H 9.010 9.010 7.966 1.044 RESID 446 (P): HA 4.919 4.919 4.749 0.170 RESID 446 (P): CA 64.033 64.033 62.441 1.591 RESID 446 (P): CB 31.947 31.947 31.161 0.786 RESID 447 (V): N 119.780 119.780 117.408 2.372 RESID 447 (V): HA 4.503 4.503 4.484 0.019 RESID 447 (V): CA 60.342 60.342 59.351 0.991 RESID 447 (V): CB 35.266 35.266 34.352 0.914 RESID 447 (V): H 8.304 8.304 8.028 0.276 RESID 448 (A): N 125.178 125.178 123.888 1.290 RESID 448 (A): HA 3.975 3.975 4.036 -0.061 RESID 448 (A): CA 55.561 55.561 54.578 0.983 RESID 448 (A): CB 17.988 17.988 18.567 -0.579 RESID 448 (A): H 8.526 8.526 8.712 -0.186 RESID 449 (E): N 114.625 114.625 116.263 -1.638 RESID 449 (E): HA 4.290 4.290 4.089 0.201 RESID 449 (E): CA 56.731 56.731 57.327 -0.596 RESID 449 (E): CB 29.260 29.260 29.211 0.049 RESID 449 (E): H 8.402 8.402 8.337 0.065 RESID 450 (G): N 109.432 109.432 107.046 2.386 RESID 450 (G): CA 45.837 45.837 44.882 0.956 RESID 450 (G): H 7.711 7.711 8.004 -0.293 RESID 451 (M): N 121.382 121.382 120.506 0.876 RESID 451 (M): HA 5.076 5.076 4.850 0.226 RESID 451 (M): CA 53.860 53.860 54.721 -0.861 RESID 451 (M): CB 35.942 35.942 36.928 -0.986 RESID 451 (M): H 8.355 8.355 8.031 0.324 RESID 452 (N): N 123.538 123.538 123.710 -0.172 RESID 452 (N): HA 4.953 4.953 4.840 0.113 RESID 452 (N): CA 51.748 51.748 52.502 -0.754 RESID 452 (N): CB 40.642 40.642 38.429 2.213 RESID 452 (N): H 9.338 9.338 9.005 0.333 RESID 453 (E): N 125.978 125.978 123.565 2.413 RESID 453 (E): HA 5.344 5.344 4.213 1.131 RESID 453 (E): CA 55.273 55.273 56.418 -1.145 RESID 453 (E): CB 31.743 31.743 30.101 1.642 RESID 453 (E): H 8.168 8.168 8.043 0.125 RESID 454 (I): N 126.776 126.776 125.342 1.434 RESID 454 (I): HA 4.566 4.566 4.297 0.269 RESID 454 (I): CA 60.048 60.048 60.071 -0.023 RESID 454 (I): CB 42.262 42.262 41.669 0.593 RESID 454 (I): H 9.000 9.000 7.965 1.035 RESID 455 (W): N 125.987 125.987 124.407 1.580 RESID 455 (W): HA 4.592 4.592 4.887 -0.295 RESID 455 (W): CA 53.790 53.790 55.556 -1.766 RESID 455 (W): CB 31.386 31.386 30.618 0.768 RESID 455 (W): H 9.278 9.278 8.282 0.996 RESID 456 (L): N 120.912 120.912 123.834 -2.922 RESID 456 (L): HA 5.362 5.362 5.073 0.289 RESID 456 (L): CA 53.216 53.216 53.864 -0.648 RESID 456 (L): CB 43.594 43.594 42.880 0.714 RESID 456 (L): H 9.534 9.534 8.064 1.470 RESID 457 (R): N 123.669 123.669 121.944 1.725 RESID 457 (R): HA 5.271 5.271 4.606 0.665 RESID 457 (R): CA 55.417 55.417 56.124 -0.707 RESID 457 (R): CB 33.262 33.262 32.138 1.124 RESID 457 (R): H 9.439 9.439 8.941 0.498 RESID 458 (C): N 125.273 125.273 121.010 4.263 RESID 458 (C): HA 4.698 4.698 4.977 -0.279 RESID 458 (C): CA 58.792 58.792 58.775 0.017 RESID 458 (C): CB 30.403 30.403 29.758 0.645 RESID 458 (C): H 8.652 8.652 8.652 -0.000 RESID 459 (D): N 119.661 119.661 121.015 -1.354 RESID 459 (D): HA 4.740 4.740 4.727 0.013 RESID 459 (D): CA 56.228 56.228 54.906 1.322 RESID 459 (D): CB 43.585 43.585 41.725 1.860 RESID 459 (D): H 9.116 9.116 8.940 0.176 RESID 460 (N): N 109.173 109.173 118.124 -8.951 RESID 460 (N): HA 4.372 4.372 4.815 -0.443 RESID 460 (N): CA 52.014 52.014 52.182 -0.168 RESID 460 (N): CB 40.811 40.811 40.654 0.157 RESID 460 (N): H 7.054 7.054 7.609 -0.555 RESID 461 (E): N 119.220 119.220 119.826 -0.606 RESID 461 (E): CA 60.044 60.044 59.370 0.674 RESID 461 (E): CB 29.768 29.768 29.413 0.355 RESID 461 (E): H 8.937 8.937 8.794 0.143 RESID 462 (K): N 120.647 120.647 118.568 2.079 RESID 462 (K): HA 4.645 4.645 3.976 0.669 RESID 462 (K): CA 60.536 60.536 59.325 1.211 RESID 462 (K): CB 32.228 32.228 31.756 0.471 RESID 462 (K): H 8.033 8.033 8.205 -0.172 RESID 463 (Q): N 121.938 121.938 119.091 2.847 RESID 463 (Q): HA 4.400 4.400 3.974 0.426 RESID 463 (Q): CA 59.395 59.395 59.084 0.311 RESID 463 (Q): CB 32.214 32.214 27.946 4.268 RESID 463 (Q): H 8.372 8.372 7.916 0.456 RESID 464 (Y): N 117.422 117.422 119.353 -1.931 RESID 464 (Y): HA 4.616 4.616 4.160 0.456 RESID 464 (Y): CA 61.677 61.677 60.108 1.569 RESID 464 (Y): CB 38.859 38.859 37.777 1.082 RESID 464 (Y): H 8.221 8.221 7.541 0.680 RESID 465 (A): N 120.655 120.655 120.394 0.261 RESID 465 (A): HA 3.715 3.715 3.966 -0.251 RESID 465 (A): CA 55.913 55.913 55.098 0.815 RESID 465 (A): CB 18.802 18.802 18.476 0.326 RESID 465 (A): H 8.637 8.637 7.823 0.814 RESID 466 (H): N 112.871 112.871 117.681 -4.810 RESID 466 (H): HA 4.141 4.141 4.493 -0.352 RESID 466 (H): CA 60.627 60.627 58.908 1.719 RESID 466 (H): CB 28.858 28.858 29.822 -0.964 RESID 466 (H): H 7.852 7.852 7.790 0.062 RESID 467 (W): N 121.317 121.317 120.041 1.276 RESID 467 (W): HA 3.695 3.695 4.085 -0.390 RESID 467 (W): CA 62.342 62.342 61.829 0.513 RESID 467 (W): CB 27.505 27.505 28.997 -1.492 RESID 467 (W): H 8.668 8.668 7.728 0.940 RESID 468 (M): N 122.346 122.346 118.062 4.284 RESID 468 (M): HA 4.086 4.086 3.928 0.158 RESID 468 (M): CA 58.743 58.743 58.566 0.178 RESID 468 (M): CB 31.402 31.402 31.362 0.040 RESID 468 (M): H 9.790 9.790 8.113 1.677 RESID 469 (A): N 119.758 119.758 119.544 0.214 RESID 469 (A): HA 3.705 3.705 4.271 -0.566 RESID 469 (A): CA 56.129 56.129 54.517 1.612 RESID 469 (A): CB 20.405 20.405 18.064 2.341 RESID 469 (A): H 7.702 7.702 8.078 -0.376 RESID 470 (A): N 119.233 119.233 121.115 -1.882 RESID 470 (A): HA 3.546 3.546 3.759 -0.213 RESID 470 (A): CA 55.821 55.821 54.170 1.651 RESID 470 (A): CB 16.732 16.732 18.027 -1.295 RESID 470 (A): H 7.156 7.156 8.142 -0.986 RESID 471 (C): N 116.736 116.736 115.741 0.995 RESID 471 (C): HA 4.057 4.057 4.314 -0.257 RESID 471 (C): CA 64.571 64.571 60.077 4.494 RESID 471 (C): CB 27.393 27.393 28.290 -0.897 RESID 471 (C): H 8.256 8.256 7.781 0.475 RESID 472 (R): N 118.644 118.644 119.914 -1.270 RESID 472 (R): HA 3.734 3.734 4.074 -0.340 RESID 472 (R): CA 60.204 60.204 58.511 1.692 RESID 472 (R): CB 30.317 30.317 30.135 0.182 RESID 472 (R): H 8.403 8.403 7.992 0.411 RESID 473 (L): N 121.877 121.877 122.431 -0.554 RESID 473 (L): HA 3.800 3.800 4.015 -0.215 RESID 473 (L): CA 59.855 59.855 58.037 1.818 RESID 473 (L): CB 40.420 40.420 41.494 -1.074 RESID 473 (L): H 7.916 7.916 7.834 0.082 RESID 474 (A): N 122.765 122.765 120.110 2.655 RESID 474 (A): HA 4.480 4.480 3.895 0.585 RESID 474 (A): CA 55.261 55.261 54.998 0.263 RESID 474 (A): CB 19.875 19.875 17.615 2.260 RESID 474 (A): H 8.393 8.393 7.734 0.659 RESID 475 (S): N 113.613 113.613 113.291 0.322 RESID 475 (S): HA 4.782 4.782 4.222 0.560 RESID 475 (S): CA 61.090 61.090 61.830 -0.740 RESID 475 (S): CB 63.612 63.612 63.402 0.210 RESID 475 (S): H 8.150 8.150 8.226 -0.076 RESID 476 (K): N 118.734 118.734 118.107 0.627 RESID 476 (K): HA 4.553 4.553 4.443 0.110 RESID 476 (K): CA 55.144 55.144 56.480 -1.336 RESID 476 (K): CB 32.591 32.591 33.066 -0.475 RESID 476 (K): H 7.239 7.239 7.396 -0.157 RESID 477 (G): N 107.818 107.818 110.814 -2.996 RESID 477 (G): CA 45.986 45.986 46.197 -0.211 RESID 477 (G): H 8.401 8.401 8.917 -0.516 RESID 478 (K): N 120.938 120.938 121.590 -0.652 RESID 478 (K): HA 4.573 4.573 4.433 0.140 RESID 478 (K): CA 54.847 54.847 55.963 -1.116 RESID 478 (K): CB 35.321 35.321 33.932 1.389 RESID 478 (K): H 8.142 8.142 7.792 0.350 RESID 479 (T): N 108.076 108.076 112.704 -4.628 RESID 479 (T): HA 4.671 4.671 4.436 0.235 RESID 479 (T): CA 59.191 59.191 59.611 -0.420 RESID 479 (T): CB 72.228 72.228 70.080 2.148 RESID 479 (T): H 7.926 7.926 8.133 -0.207 RESID 480 (M): N 116.403 116.403 119.322 -2.919 RESID 480 (M): HA 3.352 3.352 3.589 -0.237 RESID 480 (M): CA 57.947 57.947 57.985 -0.038 RESID 480 (M): CB 33.920 33.920 31.592 2.328 RESID 480 (M): H 8.899 8.899 8.632 0.267 RESID 481 (A): N 117.786 117.786 119.815 -2.029 RESID 481 (A): HA 4.084 4.084 4.087 -0.003 RESID 481 (A): CA 52.595 52.595 52.363 0.232 RESID 481 (A): CB 19.062 19.062 18.263 0.799 RESID 481 (A): H 7.645 7.645 7.669 -0.024 RESID 482 (D): N 120.348 120.348 119.169 1.179 RESID 482 (D): CB 44.616 44.616 42.750 1.866 RESID 482 (D): H 7.887 7.887 7.981 -0.094 RESID 483 (S): HA 4.223 4.223 4.443 -0.220 RESID 483 (S): CA 61.455 61.455 60.154 1.301 RESID 483 (S): CB 62.996 62.996 63.556 -0.560 RESID 484 (S): N 116.845 116.845 116.664 0.181 RESID 484 (S): HA 4.321 4.321 4.401 -0.080 RESID 484 (S): CA 60.584 60.584 59.544 1.040 RESID 484 (S): CB 64.314 64.314 63.631 0.683 RESID 484 (S): H 8.875 8.875 8.053 0.822 RESID 485 (Y): N 124.153 124.153 121.312 2.841 RESID 485 (Y): HA 3.880 3.880 4.057 -0.177 RESID 485 (Y): CA 63.314 63.314 60.496 2.818 RESID 485 (Y): CB 37.741 37.741 37.306 0.435 RESID 485 (Y): H 8.018 8.018 8.424 -0.406 RESID 486 (N): N 115.339 115.339 117.619 -2.280 RESID 486 (N): HA 3.941 3.941 3.474 0.467 RESID 486 (N): CA 56.706 56.706 55.901 0.805 RESID 486 (N): CB 38.056 38.056 37.553 0.502 RESID 486 (N): H 8.665 8.665 7.996 0.669 RESID 487 (L): N 119.454 119.454 119.118 0.336 RESID 487 (L): HA 3.938 3.938 4.073 -0.135 RESID 487 (L): CA 57.670 57.670 56.912 0.758 RESID 487 (L): CB 41.568 41.568 41.876 -0.308 RESID 487 (L): H 7.105 7.105 8.015 -0.910 RESID 488 (E): N 121.189 121.189 118.165 3.024 RESID 488 (E): HA 4.030 4.030 4.065 -0.035 RESID 488 (E): CA 59.035 59.035 59.044 -0.009 RESID 488 (E): CB 29.085 29.085 30.185 -1.100 RESID 488 (E): H 8.053 8.053 7.920 0.133 RESID 489 (V): N 119.073 119.073 116.865 2.208 RESID 489 (V): HA 3.018 3.018 3.707 -0.689 RESID 489 (V): CA 67.322 67.322 65.779 1.542 RESID 489 (V): CB 31.659 31.659 31.735 -0.076 RESID 489 (V): H 7.769 7.769 7.823 -0.054 RESID 490 (Q): N 116.214 116.214 117.081 -0.867 RESID 490 (Q): HA 3.832 3.832 4.005 -0.173 RESID 490 (Q): CA 58.756 58.756 58.330 0.426 RESID 490 (Q): CB 28.112 28.112 27.973 0.139 RESID 490 (Q): H 7.542 7.542 8.090 -0.548 RESID 491 (N): N 120.003 120.003 116.918 3.085 RESID 491 (N): HA 4.419 4.419 4.666 -0.247 RESID 491 (N): CA 56.160 56.160 55.215 0.945 RESID 491 (N): CB 38.060 38.060 38.175 -0.115 RESID 491 (N): H 8.582 8.582 7.381 1.201 RESID 492 (I): N 122.365 122.365 119.778 2.587 RESID 492 (I): CA 65.753 65.753 62.340 3.413 RESID 492 (I): CB 38.146 38.146 37.272 0.874 RESID 492 (I): H 8.186 8.186 7.723 0.463 RESID 493 (L): N 119.597 119.597 121.032 -1.435 RESID 493 (L): HA 4.005 4.005 3.950 0.055 RESID 493 (L): CA 58.859 58.859 58.449 0.410 RESID 493 (L): CB 41.536 41.536 41.604 -0.068 RESID 493 (L): H 8.224 8.224 7.801 0.423 RESID 494 (S): N 114.884 114.884 113.681 1.203 RESID 494 (S): HA 4.430 4.430 4.368 0.062 RESID 494 (S): CA 62.072 62.072 60.661 1.411 RESID 494 (S): CB 62.703 62.703 63.008 -0.305 RESID 494 (S): H 8.464 8.464 7.825 0.639 RESID 495 (F): N 123.047 123.047 123.069 -0.022 RESID 495 (F): HA 4.377 4.377 4.411 -0.034 RESID 495 (F): CA 60.913 60.913 61.440 -0.527 RESID 495 (F): CB 39.050 39.050 40.263 -1.213 RESID 495 (F): H 7.915 7.915 8.469 -0.554 RESID 496 (L): N 119.311 119.311 116.475 2.836 RESID 496 (L): HA 3.905 3.905 4.249 -0.344 RESID 496 (L): CA 57.601 57.601 57.678 -0.077 RESID 496 (L): CB 41.901 41.901 42.055 -0.154 RESID 496 (L): H 8.386 8.386 7.794 0.592 RESID 497 (K): N 117.550 117.550 117.300 0.250 RESID 497 (K): HA 3.940 3.940 4.114 -0.174 RESID 497 (K): CA 58.275 58.275 58.218 0.057 RESID 497 (K): CB 32.494 32.494 32.361 0.133 RESID 497 (K): H 7.670 7.670 7.611 0.059 RESID 498 (M): N 116.106 116.106 115.910 0.196 RESID 498 (M): HA 4.354 4.354 4.262 0.092 RESID 498 (M): CA 55.994 55.994 57.444 -1.450 RESID 498 (M): CB 32.772 32.772 33.127 -0.355 RESID 498 (M): H 7.421 7.421 7.693 -0.272 RESID 499 (Q): N 118.651 118.651 110.837 7.814 RESID 499 (Q): HA 4.184 4.184 4.287 -0.103 RESID 499 (Q): CA 55.308 55.308 56.178 -0.870 RESID 499 (Q): H 7.617 7.617 7.687 -0.070 N HA C CA CB H RESID 366 (M): -1.190 -0.357 ----- -0.132 -1.785 0.328 RESID 367 (G): -2.792 ----- ----- 0.334 ----- -0.453 RESID 368 (D): -1.030 0.275 ----- -0.162 1.125 -0.240 RESID 369 (I): 3.371 0.198 ----- -0.857 0.529 0.007 RESID 370 (T): 7.648 0.250 ----- -0.287 2.269 0.325 RESID 371 (S): 4.426 0.005 ----- 0.220 0.369 0.233 RESID 372 (I): 1.327 ----- ----- -4.373 3.523 -0.266 RESID 373 (P): ----- -0.290 ----- 1.604 1.653 ----- RESID 374 (E): -0.405 0.436 ----- -1.256 3.563 0.409 RESID 375 (L): -4.348 -0.051 ----- -1.138 1.282 -0.299 RESID 376 (A): -1.975 -0.021 ----- 0.313 -0.645 0.016 RESID 377 (D): 1.821 -0.440 ----- -0.037 2.611 -0.561 RESID 378 (Y): -0.567 0.690 ----- 1.425 0.466 1.287 RESID 379 (I): 3.319 -0.004 ----- -0.963 -0.821 0.460 RESID 380 (K): -2.249 -0.267 ----- 1.979 0.347 -1.159 RESID 381 (V): 0.582 -0.024 ----- 1.717 -0.085 1.399 RESID 382 (F): 6.407 -0.301 ----- -0.739 2.003 1.534 RESID 383 (K): 3.700 ----- ----- -0.122 -0.484 -0.414 RESID 384 (P): ----- ----- ----- 1.103 -0.114 ----- RESID 385 (K): 0.010 0.253 ----- -2.057 1.552 -0.247 RESID 386 (K): 1.966 -0.155 ----- 0.064 0.481 -0.378 RESID 387 (L): 1.997 -0.280 ----- 1.498 -1.116 0.307 RESID 388 (T): -2.059 0.213 ----- -1.261 1.752 -0.286 RESID 389 (L): -1.139 -0.302 ----- 0.679 1.536 0.066 RESID 390 (K): 0.428 0.153 ----- -1.463 1.633 -0.037 RESID 391 (G): -0.221 ----- ----- -1.477 ----- -0.284 RESID 392 (Y): -8.884 0.020 ----- -0.815 2.583 -0.387 RESID 393 (K): 0.051 -0.254 ----- 0.711 0.644 0.921 RESID 394 (Q): 5.742 -0.887 ----- 1.888 -0.212 0.181 RESID 395 (Y): 2.381 -0.262 ----- 1.560 0.984 -0.198 RESID 396 (W): -3.037 -0.639 ----- 3.089 0.248 0.843 RESID 397 (C): 3.894 ----- ----- 0.447 1.364 0.149 RESID 398 (T): -4.884 0.213 ----- -1.614 0.934 0.982 RESID 399 (F): 0.235 0.397 ----- -1.711 3.002 0.438 RESID 400 (K): 1.823 0.002 ----- 1.025 1.891 0.692 RESID 401 (D): 7.790 -0.212 ----- -0.111 -1.232 0.419 RESID 402 (T): 4.959 0.475 ----- -1.479 -0.527 0.190 RESID 403 (S): -1.477 0.676 ----- 0.883 2.305 0.493 RESID 404 (I): -4.703 0.582 ----- -0.130 2.249 0.183 RESID 405 (S): 2.781 0.091 ----- 1.183 -0.522 0.711 RESID 406 (C): -1.339 0.275 ----- -0.781 0.976 0.232 RESID 407 (Y): -5.206 0.371 ----- -0.574 0.822 2.201 RESID 408 (K): -0.928 -0.401 ----- 3.041 -1.277 1.208 RESID 409 (S): -3.723 -0.081 ----- -0.760 0.767 -0.334 RESID 410 (K): -0.446 ----- ----- 0.842 0.171 -0.605 RESID 411 (E): -2.111 0.648 ----- 0.389 -0.732 0.227 RESID 412 (E): -0.673 0.053 ----- -0.974 0.426 -0.574 RESID 413 (S): -1.960 ----- ----- -1.843 -0.315 -1.141 RESID 414 (S): 0.154 -0.090 ----- 0.230 -0.182 -0.274 RESID 415 (G): 2.264 ----- ----- -0.612 ----- -0.193 RESID 416 (T): 2.977 ----- ----- ----- 0.322 0.337 RESID 417 (P): ----- 0.789 ----- -0.443 -0.128 ----- RESID 418 (A): -0.331 -0.074 ----- 0.674 -0.794 0.102 RESID 419 (H): -6.710 -0.034 ----- -1.399 2.299 -0.702 RESID 420 (Q): 2.150 0.365 ----- 0.872 1.070 0.777 RESID 421 (M): 3.452 -0.141 ----- 0.876 -0.912 0.992 RESID 422 (N): 3.288 0.014 ----- 0.286 0.771 0.167 RESID 423 (L): 2.347 -0.250 ----- 1.655 0.971 0.703 RESID 424 (R): 4.937 0.409 ----- 2.450 -0.662 -0.012 RESID 425 (G): 4.715 ----- ----- 0.510 ----- 0.693 RESID 426 (C): -0.531 0.294 ----- 1.487 -1.448 0.344 RESID 427 (E): -1.492 0.219 ----- 0.427 1.316 -0.267 RESID 428 (V): 3.531 0.500 ----- -0.487 1.587 0.154 RESID 429 (T): 2.226 ----- ----- -0.834 1.656 0.953 RESID 430 (P): ----- 0.093 ----- -0.056 0.891 ----- RESID 431 (D): 0.924 -0.422 ----- 0.163 -0.375 -0.169 RESID 432 (V): 1.171 -0.070 ----- 0.182 -0.124 0.323 RESID 433 (N): 0.084 -0.368 ----- 0.579 0.318 0.408 RESID 434 (I): 3.722 -0.486 ----- 2.134 0.334 0.023 RESID 435 (S): -0.122 ----- ----- 0.620 -0.662 0.304 RESID 436 (G): 1.429 ----- ----- 0.299 ----- -0.345 RESID 437 (Q): -0.715 -0.186 ----- 0.221 0.977 0.313 RESID 438 (K): -0.210 -0.019 ----- 0.484 2.052 0.073 RESID 439 (F): 2.414 0.250 ----- -1.445 1.567 1.103 RESID 440 (N): -2.420 ----- ----- -0.261 0.090 -0.625 RESID 441 (I): -1.313 -0.051 ----- 1.343 1.183 0.118 RESID 442 (K): -3.469 0.418 ----- 1.603 0.802 0.235 RESID 443 (L): -2.956 0.586 ----- 0.293 1.436 1.650 RESID 444 (L): -4.228 -0.268 ----- 0.923 -3.103 0.428 RESID 445 (I): 4.644 ----- ----- -0.029 -0.822 1.044 RESID 446 (P): ----- 0.170 ----- 1.591 0.786 ----- RESID 447 (V): 2.372 0.019 ----- 0.991 0.914 0.276 RESID 448 (A): 1.290 -0.061 ----- 0.983 -0.579 -0.186 RESID 449 (E): -1.638 0.201 ----- -0.596 0.049 0.065 RESID 450 (G): 2.386 ----- ----- 0.956 ----- -0.293 RESID 451 (M): 0.876 0.226 ----- -0.861 -0.986 0.324 RESID 452 (N): -0.172 0.113 ----- -0.754 2.213 0.333 RESID 453 (E): 2.413 1.131 ----- -1.145 1.642 0.125 RESID 454 (I): 1.434 0.269 ----- -0.023 0.593 1.035 RESID 455 (W): 1.580 -0.295 ----- -1.766 0.768 0.996 RESID 456 (L): -2.922 0.289 ----- -0.648 0.714 1.470 RESID 457 (R): 1.725 0.665 ----- -0.707 1.124 0.498 RESID 458 (C): 4.263 -0.279 ----- 0.017 0.645 -0.000 RESID 459 (D): -1.354 0.013 ----- 1.322 1.860 0.176 RESID 460 (N): -8.951 -0.443 ----- -0.168 0.157 -0.555 RESID 461 (E): -0.606 ----- ----- 0.674 0.355 0.143 RESID 462 (K): 2.079 0.669 ----- 1.211 0.471 -0.172 RESID 463 (Q): 2.847 0.426 ----- 0.311 4.268 0.456 RESID 464 (Y): -1.931 0.456 ----- 1.569 1.082 0.680 RESID 465 (A): 0.261 -0.251 ----- 0.815 0.326 0.814 RESID 466 (H): -4.810 -0.352 ----- 1.719 -0.964 0.062 RESID 467 (W): 1.276 -0.390 ----- 0.513 -1.492 0.940 RESID 468 (M): 4.284 0.158 ----- 0.178 0.040 1.677 RESID 469 (A): 0.214 -0.566 ----- 1.612 2.341 -0.376 RESID 470 (A): -1.882 -0.213 ----- 1.651 -1.295 -0.986 RESID 471 (C): 0.995 -0.257 ----- 4.494 -0.897 0.475 RESID 472 (R): -1.270 -0.340 ----- 1.692 0.182 0.411 RESID 473 (L): -0.554 -0.215 ----- 1.818 -1.074 0.082 RESID 474 (A): 2.655 0.585 ----- 0.263 2.260 0.659 RESID 475 (S): 0.322 0.560 ----- -0.740 0.210 -0.076 RESID 476 (K): 0.627 0.110 ----- -1.336 -0.475 -0.157 RESID 477 (G): -2.996 ----- ----- -0.211 ----- -0.516 RESID 478 (K): -0.652 0.140 ----- -1.116 1.389 0.350 RESID 479 (T): -4.628 0.235 ----- -0.420 2.148 -0.207 RESID 480 (M): -2.919 -0.237 ----- -0.038 2.328 0.267 RESID 481 (A): -2.029 -0.003 ----- 0.232 0.799 -0.024 RESID 482 (D): 1.179 ----- ----- ----- 1.866 -0.094 RESID 483 (S): ----- -0.220 ----- 1.301 -0.560 ----- RESID 484 (S): 0.181 -0.080 ----- 1.040 0.683 0.822 RESID 485 (Y): 2.841 -0.177 ----- 2.818 0.435 -0.406 RESID 486 (N): -2.280 0.467 ----- 0.805 0.502 0.669 RESID 487 (L): 0.336 -0.135 ----- 0.758 -0.308 -0.910 RESID 488 (E): 3.024 -0.035 ----- -0.009 -1.100 0.133 RESID 489 (V): 2.208 -0.689 ----- 1.542 -0.076 -0.054 RESID 490 (Q): -0.867 -0.173 ----- 0.426 0.139 -0.548 RESID 491 (N): 3.085 -0.247 ----- 0.945 -0.115 1.201 RESID 492 (I): 2.587 ----- ----- 3.413 0.874 0.463 RESID 493 (L): -1.435 0.055 ----- 0.410 -0.068 0.423 RESID 494 (S): 1.203 0.062 ----- 1.411 -0.305 0.639 RESID 495 (F): -0.022 -0.034 ----- -0.527 -1.213 -0.554 RESID 496 (L): 2.836 -0.344 ----- -0.077 -0.154 0.592 RESID 497 (K): 0.250 -0.174 ----- 0.057 0.133 0.059 RESID 498 (M): 0.196 0.092 ----- -1.450 -0.355 -0.272 RESID 499 (Q): 7.814 -0.103 ----- -0.870 ----- -0.070 DATA CS_STAT_INFO N RMS: 3.032 ppm Count: 128 Average Difference: -0.383 +/- 3.020 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 128 Average Difference: -0.022 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 133 Average Difference: -0.273 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 127 Average Difference: -0.559 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 128 Average Difference: -0.219 +/- 0.596 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.512 -0.387 RESID 365 (H): CA 55.015 55.015 56.809 -1.794 RESID 365 (H): CB 31.929 31.929 29.969 1.960 RESID 366 (M): N 120.431 120.431 118.855 1.576 RESID 366 (M): HA 4.345 4.345 4.251 0.094 RESID 366 (M): CA 55.337 55.337 55.363 -0.026 RESID 366 (M): CB 32.668 32.668 31.965 0.702 RESID 366 (M): H 8.373 8.373 8.433 -0.060 RESID 367 (G): N 109.318 109.318 109.271 0.047 RESID 367 (G): CA 45.457 45.457 45.059 0.398 RESID 367 (G): H 8.224 8.224 8.157 0.067 RESID 368 (D): N 120.307 120.307 122.814 -2.507 RESID 368 (D): HA 4.600 4.600 4.992 -0.392 RESID 368 (D): CA 54.513 54.513 53.257 1.256 RESID 368 (D): CB 41.326 41.326 42.283 -0.957 RESID 368 (D): H 8.199 8.199 8.076 0.123 RESID 369 (I): N 120.668 120.668 119.283 1.385 RESID 369 (I): HA 4.218 4.218 4.226 -0.008 RESID 369 (I): CA 61.584 61.584 62.163 -0.579 RESID 369 (I): CB 38.768 38.768 38.190 0.578 RESID 369 (I): H 8.138 8.138 8.053 0.085 RESID 370 (T): N 117.564 117.564 117.224 0.340 RESID 370 (T): HA 4.322 4.322 4.297 0.025 RESID 370 (T): CA 62.332 62.332 61.577 0.755 RESID 370 (T): CB 69.946 69.946 67.484 2.462 RESID 370 (T): H 8.230 8.230 7.847 0.383 RESID 371 (S): N 118.467 118.467 120.594 -2.127 RESID 371 (S): HA 4.445 4.445 4.555 -0.110 RESID 371 (S): CA 58.274 58.274 57.825 0.449 RESID 371 (S): CB 63.996 63.996 63.657 0.339 RESID 371 (S): H 8.158 8.158 8.303 -0.145 RESID 372 (I): N 123.959 123.959 123.362 0.597 RESID 372 (I): CA 58.716 58.716 63.187 -4.471 RESID 372 (I): CB 38.919 38.919 36.268 2.651 RESID 372 (I): H 8.112 8.112 8.203 -0.091 RESID 373 (P): HA 4.352 4.352 4.510 -0.158 RESID 373 (P): CA 63.181 63.181 61.639 1.542 RESID 373 (P): CB 31.707 31.707 29.969 1.738 RESID 374 (E): N 119.349 119.349 121.752 -2.403 RESID 374 (E): HA 4.787 4.787 4.555 0.232 RESID 374 (E): CA 55.317 55.317 55.438 -0.121 RESID 374 (E): CB 33.591 33.591 31.281 2.310 RESID 374 (E): H 8.017 8.017 7.932 0.085 RESID 375 (L): N 122.288 122.288 125.098 -2.810 RESID 375 (L): HA 4.478 4.478 4.814 -0.336 RESID 375 (L): CA 53.930 53.930 55.221 -1.292 RESID 375 (L): CB 44.656 44.656 43.431 1.224 RESID 375 (L): H 8.036 8.036 8.628 -0.592 RESID 376 (A): N 125.461 125.461 128.498 -3.037 RESID 376 (A): HA 5.246 5.246 4.765 0.481 RESID 376 (A): CA 51.745 51.745 51.554 0.191 RESID 376 (A): CB 21.586 21.586 22.125 -0.538 RESID 376 (A): H 8.181 8.181 8.231 -0.050 RESID 377 (D): N 122.242 122.242 118.936 3.306 RESID 377 (D): HA 4.319 4.319 4.428 -0.109 RESID 377 (D): CA 53.752 53.752 53.485 0.267 RESID 377 (D): CB 46.639 46.639 44.028 2.611 RESID 377 (D): H 8.326 8.326 8.677 -0.351 RESID 378 (Y): N 118.961 118.961 119.470 -0.509 RESID 378 (Y): HA 5.391 5.391 4.899 0.492 RESID 378 (Y): CA 59.581 59.581 55.984 3.597 RESID 378 (Y): CB 39.023 39.023 38.672 0.351 RESID 378 (Y): H 8.869 8.869 7.309 1.560 RESID 379 (I): N 125.214 125.214 118.892 6.322 RESID 379 (I): HA 4.330 4.330 4.662 -0.332 RESID 379 (I): CA 58.732 58.732 58.655 0.077 RESID 379 (I): CB 40.976 40.976 42.293 -1.317 RESID 379 (I): H 8.608 8.608 7.857 0.751 RESID 380 (K): N 122.917 122.917 122.056 0.861 RESID 380 (K): HA 5.112 5.112 4.877 0.235 RESID 380 (K): CA 55.836 55.836 54.335 1.501 RESID 380 (K): CB 35.025 35.025 33.062 1.963 RESID 380 (K): H 7.424 7.424 8.584 -1.160 RESID 381 (V): N 122.839 122.839 121.717 1.122 RESID 381 (V): HA 5.263 5.263 4.967 0.296 RESID 381 (V): CA 61.516 61.516 59.946 1.570 RESID 381 (V): CB 35.148 35.148 35.785 -0.637 RESID 381 (V): H 9.223 9.223 7.607 1.616 RESID 382 (F): N 129.509 129.509 123.570 5.939 RESID 382 (F): HA 4.843 4.843 5.286 -0.443 RESID 382 (F): CA 55.505 55.505 55.906 -0.401 RESID 382 (F): CB 42.862 42.862 40.898 1.964 RESID 382 (F): H 9.451 9.451 7.417 2.034 RESID 383 (K): N 126.417 126.417 121.846 4.571 RESID 383 (K): CA 52.841 52.841 52.906 -0.065 RESID 383 (K): CB 33.219 33.219 32.343 0.876 RESID 383 (K): H 7.582 7.582 7.833 -0.251 RESID 384 (P): CA 63.697 63.697 63.614 0.083 RESID 384 (P): CB 31.969 31.969 31.699 0.270 RESID 385 (K): N 118.026 118.026 114.595 3.431 RESID 385 (K): HA 4.215 4.215 4.071 0.144 RESID 385 (K): CA 56.345 56.345 56.952 -0.607 RESID 385 (K): CB 33.033 33.033 32.503 0.530 RESID 385 (K): H 8.138 8.138 7.833 0.305 RESID 386 (K): N 120.816 120.816 122.876 -2.060 RESID 386 (K): HA 4.186 4.186 4.165 0.021 RESID 386 (K): CA 56.862 56.862 57.676 -0.814 RESID 386 (K): CB 32.827 32.827 32.674 0.153 RESID 386 (K): H 7.727 7.727 8.258 -0.531 RESID 387 (L): N 121.214 121.214 120.622 0.592 RESID 387 (L): HA 4.168 4.168 4.492 -0.324 RESID 387 (L): CA 56.508 56.508 55.002 1.506 RESID 387 (L): CB 41.642 41.642 41.081 0.561 RESID 387 (L): H 8.241 8.241 8.066 0.175 RESID 388 (T): N 112.798 112.798 108.570 4.228 RESID 388 (T): HA 4.313 4.313 4.095 0.218 RESID 388 (T): CA 61.795 61.795 63.305 -1.510 RESID 388 (T): CB 69.875 69.875 68.287 1.588 RESID 388 (T): H 7.700 7.700 7.690 0.010 RESID 389 (L): N 124.091 124.091 123.122 0.969 RESID 389 (L): HA 4.354 4.354 4.615 -0.261 RESID 389 (L): CA 55.533 55.533 55.490 0.043 RESID 389 (L): CB 42.298 42.298 42.705 -0.407 RESID 389 (L): H 8.260 8.260 8.087 0.173 RESID 390 (K): N 121.153 121.153 118.838 2.315 RESID 390 (K): HA 4.320 4.320 4.540 -0.220 RESID 390 (K): CA 56.211 56.211 56.215 -0.004 RESID 390 (K): CB 33.675 33.675 33.028 0.647 RESID 390 (K): H 8.202 8.202 7.926 0.276 RESID 391 (G): N 107.270 107.270 109.208 -1.938 RESID 391 (G): CA 44.875 44.875 45.725 -0.850 RESID 391 (G): H 7.876 7.876 8.475 -0.599 RESID 392 (Y): N 118.471 118.471 126.214 -7.743 RESID 392 (Y): HA 4.446 4.446 4.627 -0.181 RESID 392 (Y): CA 59.047 59.047 59.228 -0.181 RESID 392 (Y): CB 39.825 39.825 37.794 2.031 RESID 392 (Y): H 8.183 8.183 8.036 0.147 RESID 393 (K): N 122.833 122.833 123.984 -1.151 RESID 393 (K): HA 4.515 4.515 4.634 -0.119 RESID 393 (K): CA 55.174 55.174 54.535 0.639 RESID 393 (K): CB 35.720 35.720 33.666 2.054 RESID 393 (K): H 8.731 8.731 7.664 1.067 RESID 394 (Q): N 124.759 124.759 119.078 5.681 RESID 394 (Q): HA 4.678 4.678 4.665 0.013 RESID 394 (Q): CA 56.607 56.607 55.382 1.225 RESID 394 (Q): CB 31.048 31.048 31.361 -0.313 RESID 394 (Q): H 8.776 8.776 8.398 0.378 RESID 395 (Y): N 125.112 125.112 125.897 -0.785 RESID 395 (Y): HA 5.074 5.074 4.968 0.106 RESID 395 (Y): CA 57.164 57.164 56.258 0.906 RESID 395 (Y): CB 42.672 42.672 41.550 1.122 RESID 395 (Y): H 8.774 8.774 8.191 0.583 RESID 396 (W): N 122.638 122.638 125.013 -2.375 RESID 396 (W): HA 4.682 4.682 5.677 -0.995 RESID 396 (W): CA 57.218 57.218 53.888 3.330 RESID 396 (W): CB 29.504 29.504 28.825 0.679 RESID 396 (W): H 8.975 8.975 8.483 0.492 RESID 397 (C): N 127.146 127.146 125.111 2.035 RESID 397 (C): CA 57.367 57.367 58.363 -0.996 RESID 397 (C): CB 31.706 31.706 29.879 1.827 RESID 397 (C): H 8.804 8.804 9.085 -0.281 RESID 398 (T): N 110.578 110.578 114.106 -3.528 RESID 398 (T): HA 5.358 5.358 4.991 0.367 RESID 398 (T): CA 58.704 58.704 60.708 -2.004 RESID 398 (T): CB 71.833 71.833 71.100 0.733 RESID 398 (T): H 9.090 9.090 7.968 1.122 RESID 399 (F): N 127.322 127.322 124.893 2.429 RESID 399 (F): HA 4.953 4.953 4.568 0.385 RESID 399 (F): CA 56.246 56.246 57.710 -1.464 RESID 399 (F): CB 42.185 42.185 41.182 1.003 RESID 399 (F): H 8.846 8.846 8.221 0.625 RESID 400 (K): N 125.391 125.391 127.623 -2.232 RESID 400 (K): HA 4.527 4.527 4.741 -0.214 RESID 400 (K): CA 55.977 55.977 54.723 1.254 RESID 400 (K): CB 35.915 35.915 35.796 0.119 RESID 400 (K): H 8.252 8.252 8.794 -0.542 RESID 401 (D): N 125.083 125.083 126.605 -1.522 RESID 401 (D): HA 4.078 4.078 4.280 -0.202 RESID 401 (D): CA 57.483 57.483 57.494 -0.011 RESID 401 (D): CB 39.521 39.521 39.683 -0.162 RESID 401 (D): H 9.408 9.408 9.151 0.257 RESID 402 (T): N 112.024 112.024 117.800 -5.776 RESID 402 (T): HA 4.767 4.767 4.659 0.108 RESID 402 (T): CA 60.811 60.811 61.347 -0.536 RESID 402 (T): CB 68.823 68.823 69.311 -0.488 RESID 402 (T): H 8.224 8.224 8.222 0.002 RESID 403 (S): N 116.142 116.142 115.193 0.949 RESID 403 (S): HA 5.428 5.428 4.767 0.661 RESID 403 (S): CA 58.297 58.297 57.148 1.149 RESID 403 (S): CB 66.409 66.409 66.784 -0.375 RESID 403 (S): H 8.197 8.197 8.349 -0.152 RESID 404 (I): N 122.292 122.292 121.208 1.084 RESID 404 (I): HA 4.929 4.929 4.436 0.493 RESID 404 (I): CA 59.804 59.804 58.928 0.876 RESID 404 (I): CB 41.420 41.420 40.044 1.376 RESID 404 (I): H 8.411 8.411 7.884 0.527 RESID 405 (S): N 122.244 122.244 117.303 4.941 RESID 405 (S): HA 4.966 4.966 4.745 0.221 RESID 405 (S): CA 57.735 57.735 56.756 0.979 RESID 405 (S): CB 65.388 65.388 64.560 0.828 RESID 405 (S): H 8.752 8.752 8.477 0.275 RESID 406 (C): N 120.004 120.004 126.223 -6.219 RESID 406 (C): HA 4.967 4.967 4.454 0.513 RESID 406 (C): CA 57.058 57.058 57.974 -0.916 RESID 406 (C): CB 29.440 29.440 27.084 2.356 RESID 406 (C): H 8.470 8.470 8.180 0.290 RESID 407 (Y): N 122.704 122.704 128.893 -6.189 RESID 407 (Y): HA 5.023 5.023 4.417 0.606 RESID 407 (Y): CA 56.983 56.983 57.569 -0.586 RESID 407 (Y): CB 41.574 41.574 40.842 0.732 RESID 407 (Y): H 10.013 10.013 8.059 1.954 RESID 408 (K): N 121.897 121.897 126.211 -4.314 RESID 408 (K): HA 4.346 4.346 4.458 -0.112 RESID 408 (K): CA 60.019 60.019 57.726 2.293 RESID 408 (K): CB 32.712 32.712 33.724 -1.012 RESID 408 (K): H 9.734 9.734 8.833 0.901 RESID 409 (S): N 106.720 106.720 110.030 -3.310 RESID 409 (S): HA 4.776 4.776 4.732 0.044 RESID 409 (S): CA 57.180 57.180 57.943 -0.763 RESID 409 (S): CB 65.870 65.870 64.597 1.273 RESID 409 (S): H 7.518 7.518 7.723 -0.205 RESID 410 (K): N 122.302 122.302 120.515 1.787 RESID 410 (K): CA 59.234 59.234 57.813 1.421 RESID 410 (K): CB 32.299 32.299 31.289 1.010 RESID 410 (K): H 8.195 8.195 8.724 -0.529 RESID 411 (E): N 118.983 118.983 119.582 -0.599 RESID 411 (E): HA 4.782 4.782 4.074 0.708 RESID 411 (E): CA 59.535 59.535 58.875 0.660 RESID 411 (E): CB 28.688 28.688 29.718 -1.030 RESID 411 (E): H 8.752 8.752 7.669 1.083 RESID 412 (E): N 118.384 118.384 117.260 1.124 RESID 412 (E): HA 4.493 4.493 4.249 0.244 RESID 412 (E): CA 55.789 55.789 57.439 -1.650 RESID 412 (E): CB 30.005 30.005 29.847 0.158 RESID 412 (E): H 7.234 7.234 7.867 -0.633 RESID 413 (S): N 114.767 114.767 115.324 -0.557 RESID 413 (S): CA 59.764 59.764 60.698 -0.934 RESID 413 (S): CB 62.965 62.965 62.221 0.744 RESID 413 (S): H 7.382 7.382 7.963 -0.581 RESID 414 (S): N 114.496 114.496 119.406 -4.910 RESID 414 (S): HA 4.560 4.560 4.513 0.047 RESID 414 (S): CA 58.574 58.574 59.201 -0.627 RESID 414 (S): CB 63.829 63.829 63.334 0.495 RESID 414 (S): H 7.682 7.682 8.141 -0.459 RESID 415 (G): N 111.107 111.107 108.976 2.131 RESID 415 (G): CA 44.233 44.233 43.804 0.429 RESID 415 (G): H 7.918 7.918 7.101 0.817 RESID 416 (T): N 120.214 120.214 114.060 6.154 RESID 416 (T): CB 70.035 70.035 70.605 -0.570 RESID 416 (T): H 8.622 8.622 8.092 0.530 RESID 417 (P): HA 4.475 4.475 3.894 0.581 RESID 417 (P): CA 63.045 63.045 63.146 -0.101 RESID 417 (P): CB 31.578 31.578 31.756 -0.178 RESID 418 (A): N 125.591 125.591 125.858 -0.267 RESID 418 (A): HA 3.956 3.956 3.954 0.002 RESID 418 (A): CA 54.535 54.535 53.882 0.653 RESID 418 (A): CB 18.907 18.907 19.620 -0.713 RESID 418 (A): H 8.288 8.288 8.044 0.244 RESID 419 (H): N 108.119 108.119 113.767 -5.648 RESID 419 (H): HA 4.622 4.622 4.630 -0.008 RESID 419 (H): CA 54.580 54.580 56.089 -1.509 RESID 419 (H): CB 34.219 34.219 32.745 1.474 RESID 419 (H): H 7.072 7.072 7.737 -0.665 RESID 420 (Q): N 123.083 123.083 122.582 0.501 RESID 420 (Q): HA 5.155 5.155 4.891 0.264 RESID 420 (Q): CA 55.504 55.504 54.420 1.084 RESID 420 (Q): CB 32.490 32.490 30.355 2.135 RESID 420 (Q): H 8.669 8.669 8.481 0.188 RESID 421 (M): N 122.330 122.330 118.972 3.358 RESID 421 (M): HA 4.621 4.621 4.688 -0.067 RESID 421 (M): CA 54.892 54.892 54.655 0.237 RESID 421 (M): CB 35.650 35.650 35.534 0.116 RESID 421 (M): H 8.995 8.995 8.181 0.814 RESID 422 (N): N 123.220 123.220 120.058 3.162 RESID 422 (N): HA 4.948 4.948 4.774 0.174 RESID 422 (N): CA 52.631 52.631 52.447 0.184 RESID 422 (N): CB 38.739 38.739 38.333 0.406 RESID 422 (N): H 8.728 8.728 8.635 0.093 RESID 423 (L): N 126.072 126.072 126.537 -0.465 RESID 423 (L): HA 4.116 4.116 4.227 -0.111 RESID 423 (L): CA 56.613 56.613 55.512 1.101 RESID 423 (L): CB 42.457 42.457 41.742 0.715 RESID 423 (L): H 8.942 8.942 8.553 0.389 RESID 424 (R): N 121.977 121.977 117.312 4.665 RESID 424 (R): HA 4.372 4.372 3.919 0.453 RESID 424 (R): CA 59.034 59.034 56.755 2.279 RESID 424 (R): CB 29.610 29.610 30.052 -0.442 RESID 424 (R): H 8.000 8.000 7.959 0.041 RESID 425 (G): N 114.852 114.852 110.023 4.829 RESID 425 (G): CA 45.810 45.810 45.698 0.112 RESID 425 (G): H 9.033 9.033 8.567 0.466 RESID 426 (C): N 117.102 117.102 116.790 0.312 RESID 426 (C): HA 4.899 4.899 4.490 0.409 RESID 426 (C): CA 57.760 57.760 56.514 1.246 RESID 426 (C): CB 28.824 28.824 29.208 -0.384 RESID 426 (C): H 8.248 8.248 7.698 0.550 RESID 427 (E): N 119.501 119.501 121.531 -2.030 RESID 427 (E): HA 4.777 4.777 4.341 0.436 RESID 427 (E): CA 55.391 55.391 55.543 -0.152 RESID 427 (E): CB 31.938 31.938 31.201 0.737 RESID 427 (E): H 8.449 8.449 8.772 -0.323 RESID 428 (V): N 125.286 125.286 126.324 -1.038 RESID 428 (V): HA 4.890 4.890 4.198 0.692 RESID 428 (V): CA 60.752 60.752 61.581 -0.829 RESID 428 (V): CB 33.975 33.975 33.459 0.516 RESID 428 (V): H 8.624 8.624 8.438 0.186 RESID 429 (T): N 124.132 124.132 125.069 -0.937 RESID 429 (T): CA 59.338 59.338 60.038 -0.700 RESID 429 (T): CB 72.021 72.021 69.587 2.434 RESID 429 (T): H 9.247 9.247 8.018 1.229 RESID 430 (P): HA 4.649 4.649 4.529 0.120 RESID 430 (P): CA 62.738 62.738 62.426 0.312 RESID 430 (P): CB 33.568 33.568 32.744 0.824 RESID 431 (D): N 122.066 122.066 121.171 0.895 RESID 431 (D): HA 4.647 4.647 5.010 -0.363 RESID 431 (D): CA 54.669 54.669 54.498 0.171 RESID 431 (D): CB 42.105 42.105 44.557 -2.452 RESID 431 (D): H 8.250 8.250 8.903 -0.653 RESID 432 (V): N 121.874 121.874 123.405 -1.531 RESID 432 (V): HA 4.499 4.499 4.978 -0.479 RESID 432 (V): CA 60.088 60.088 59.761 0.327 RESID 432 (V): CB 35.032 35.032 35.000 0.032 RESID 432 (V): H 8.305 8.305 8.336 -0.031 RESID 433 (N): N 124.366 124.366 127.567 -3.201 RESID 433 (N): HA 4.682 4.682 5.025 -0.343 RESID 433 (N): CA 52.761 52.761 51.801 0.960 RESID 433 (N): CB 40.279 40.279 39.878 0.401 RESID 433 (N): H 8.637 8.637 8.108 0.529 RESID 434 (I): N 126.786 126.786 123.743 3.043 RESID 434 (I): HA 3.371 3.371 3.839 -0.468 RESID 434 (I): CA 64.518 64.518 61.914 2.604 RESID 434 (I): CB 37.175 37.175 37.886 -0.711 RESID 434 (I): H 8.943 8.943 8.893 0.050 RESID 435 (S): N 118.305 118.305 117.090 1.215 RESID 435 (S): CA 61.633 61.633 61.074 0.559 RESID 435 (S): CB 62.435 62.435 62.944 -0.509 RESID 435 (S): H 8.578 8.578 8.542 0.036 RESID 436 (G): N 107.443 107.443 104.802 2.641 RESID 436 (G): CA 44.861 44.861 44.552 0.309 RESID 436 (G): H 7.620 7.620 8.065 -0.445 RESID 437 (Q): N 116.895 116.895 116.997 -0.102 RESID 437 (Q): HA 3.290 3.290 3.519 -0.229 RESID 437 (Q): CA 56.701 56.701 56.535 0.166 RESID 437 (Q): CB 26.745 26.745 25.823 0.922 RESID 437 (Q): H 7.798 7.798 7.261 0.537 RESID 438 (K): N 119.308 119.308 120.326 -1.018 RESID 438 (K): HA 4.142 4.142 4.290 -0.148 RESID 438 (K): CA 55.043 55.043 54.609 0.434 RESID 438 (K): CB 33.945 33.945 33.199 0.746 RESID 438 (K): H 7.522 7.522 7.747 -0.225 RESID 439 (F): N 125.905 125.905 123.469 2.436 RESID 439 (F): HA 4.211 4.211 4.421 -0.210 RESID 439 (F): CA 55.639 55.639 55.765 -0.126 RESID 439 (F): CB 38.929 38.929 38.198 0.731 RESID 439 (F): H 8.461 8.461 8.300 0.161 RESID 440 (N): N 120.787 120.787 120.577 0.210 RESID 440 (N): CA 51.913 51.913 52.501 -0.588 RESID 440 (N): CB 40.803 40.803 41.967 -1.164 RESID 440 (N): H 7.638 7.638 8.654 -1.016 RESID 441 (I): N 123.421 123.421 123.686 -0.265 RESID 441 (I): HA 4.171 4.171 4.120 0.051 RESID 441 (I): CA 61.567 61.567 60.865 0.702 RESID 441 (I): CB 41.487 41.487 38.213 3.274 RESID 441 (I): H 9.550 9.550 8.623 0.927 RESID 442 (K): N 126.267 126.267 128.648 -2.381 RESID 442 (K): HA 4.462 4.462 4.133 0.329 RESID 442 (K): CA 56.383 56.383 53.825 2.558 RESID 442 (K): CB 32.987 32.987 31.439 1.548 RESID 442 (K): H 8.703 8.703 8.786 -0.083 RESID 443 (L): N 125.194 125.194 127.208 -2.014 RESID 443 (L): HA 5.272 5.272 4.577 0.695 RESID 443 (L): CA 53.349 53.349 53.840 -0.491 RESID 443 (L): CB 44.704 44.704 42.703 2.001 RESID 443 (L): H 9.223 9.223 7.729 1.494 RESID 444 (L): N 122.753 122.753 126.759 -4.006 RESID 444 (L): HA 5.014 5.014 5.101 -0.087 RESID 444 (L): CA 53.918 53.918 53.358 0.560 RESID 444 (L): CB 43.624 43.624 46.577 -2.953 RESID 444 (L): H 8.420 8.420 8.169 0.251 RESID 445 (I): N 125.584 125.584 122.894 2.690 RESID 445 (I): CA 58.285 58.285 58.114 0.171 RESID 445 (I): CB 41.036 41.036 41.956 -0.920 RESID 445 (I): H 9.010 9.010 7.961 1.049 RESID 446 (P): HA 4.919 4.919 4.863 0.056 RESID 446 (P): CA 64.033 64.033 62.392 1.641 RESID 446 (P): CB 31.947 31.947 31.900 0.047 RESID 447 (V): N 119.780 119.780 119.249 0.531 RESID 447 (V): HA 4.503 4.503 4.515 -0.012 RESID 447 (V): CA 60.342 60.342 59.618 0.724 RESID 447 (V): CB 35.266 35.266 34.390 0.876 RESID 447 (V): H 8.304 8.304 8.439 -0.135 RESID 448 (A): N 125.178 125.178 121.977 3.201 RESID 448 (A): HA 3.975 3.975 4.164 -0.189 RESID 448 (A): CA 55.561 55.561 54.665 0.896 RESID 448 (A): CB 17.988 17.988 18.344 -0.356 RESID 448 (A): H 8.526 8.526 8.473 0.053 RESID 449 (E): N 114.625 114.625 118.389 -3.764 RESID 449 (E): HA 4.290 4.290 4.136 0.154 RESID 449 (E): CA 56.731 56.731 57.327 -0.596 RESID 449 (E): CB 29.260 29.260 29.893 -0.633 RESID 449 (E): H 8.402 8.402 8.645 -0.243 RESID 450 (G): N 109.432 109.432 106.223 3.209 RESID 450 (G): CA 45.837 45.837 44.884 0.953 RESID 450 (G): H 7.711 7.711 7.844 -0.133 RESID 451 (M): N 121.382 121.382 119.672 1.710 RESID 451 (M): HA 5.076 5.076 5.085 -0.009 RESID 451 (M): CA 53.860 53.860 54.814 -0.954 RESID 451 (M): CB 35.942 35.942 36.932 -0.990 RESID 451 (M): H 8.355 8.355 8.044 0.311 RESID 452 (N): N 123.538 123.538 122.632 0.906 RESID 452 (N): HA 4.953 4.953 4.862 0.091 RESID 452 (N): CA 51.748 51.748 52.730 -0.982 RESID 452 (N): CB 40.642 40.642 39.200 1.442 RESID 452 (N): H 9.338 9.338 8.904 0.434 RESID 453 (E): N 125.978 125.978 124.344 1.634 RESID 453 (E): HA 5.344 5.344 4.215 1.129 RESID 453 (E): CA 55.273 55.273 56.339 -1.066 RESID 453 (E): CB 31.743 31.743 30.082 1.661 RESID 453 (E): H 8.168 8.168 8.384 -0.216 RESID 454 (I): N 126.776 126.776 124.945 1.831 RESID 454 (I): HA 4.566 4.566 4.228 0.338 RESID 454 (I): CA 60.048 60.048 59.812 0.236 RESID 454 (I): CB 42.262 42.262 41.364 0.898 RESID 454 (I): H 9.000 9.000 7.726 1.274 RESID 455 (W): N 125.987 125.987 122.747 3.240 RESID 455 (W): HA 4.592 4.592 4.709 -0.117 RESID 455 (W): CA 53.790 53.790 55.651 -1.861 RESID 455 (W): CB 31.386 31.386 30.822 0.564 RESID 455 (W): H 9.278 9.278 7.976 1.302 RESID 456 (L): N 120.912 120.912 123.950 -3.038 RESID 456 (L): HA 5.362 5.362 4.970 0.392 RESID 456 (L): CA 53.216 53.216 53.669 -0.453 RESID 456 (L): CB 43.594 43.594 42.902 0.692 RESID 456 (L): H 9.534 9.534 7.823 1.711 RESID 457 (R): N 123.669 123.669 121.706 1.963 RESID 457 (R): HA 5.271 5.271 4.623 0.648 RESID 457 (R): CA 55.417 55.417 55.816 -0.399 RESID 457 (R): CB 33.262 33.262 32.639 0.623 RESID 457 (R): H 9.439 9.439 8.476 0.963 RESID 458 (C): N 125.273 125.273 119.690 5.583 RESID 458 (C): HA 4.698 4.698 5.217 -0.519 RESID 458 (C): CA 58.792 58.792 58.816 -0.024 RESID 458 (C): CB 30.403 30.403 29.656 0.747 RESID 458 (C): H 8.652 8.652 8.641 0.011 RESID 459 (D): N 119.661 119.661 123.572 -3.911 RESID 459 (D): HA 4.740 4.740 4.804 -0.064 RESID 459 (D): CA 56.228 56.228 54.525 1.703 RESID 459 (D): CB 43.585 43.585 41.989 1.595 RESID 459 (D): H 9.116 9.116 9.195 -0.079 RESID 460 (N): N 109.173 109.173 115.552 -6.379 RESID 460 (N): HA 4.372 4.372 4.748 -0.376 RESID 460 (N): CA 52.014 52.014 52.185 -0.171 RESID 460 (N): CB 40.811 40.811 41.337 -0.526 RESID 460 (N): H 7.054 7.054 7.647 -0.593 RESID 461 (E): N 119.220 119.220 120.400 -1.180 RESID 461 (E): CA 60.044 60.044 59.594 0.450 RESID 461 (E): CB 29.768 29.768 29.314 0.454 RESID 461 (E): H 8.937 8.937 8.552 0.385 RESID 462 (K): N 120.647 120.647 119.351 1.296 RESID 462 (K): HA 4.645 4.645 4.048 0.597 RESID 462 (K): CA 60.536 60.536 59.485 1.051 RESID 462 (K): CB 32.228 32.228 31.820 0.408 RESID 462 (K): H 8.033 8.033 8.394 -0.361 RESID 463 (Q): N 121.938 121.938 119.227 2.711 RESID 463 (Q): HA 4.400 4.400 4.157 0.243 RESID 463 (Q): CA 59.395 59.395 59.354 0.041 RESID 463 (Q): CB 32.214 32.214 28.504 3.710 RESID 463 (Q): H 8.372 8.372 7.423 0.949 RESID 464 (Y): N 117.422 117.422 119.711 -2.289 RESID 464 (Y): HA 4.616 4.616 4.117 0.499 RESID 464 (Y): CA 61.677 61.677 60.645 1.032 RESID 464 (Y): CB 38.859 38.859 37.899 0.960 RESID 464 (Y): H 8.221 8.221 7.619 0.602 RESID 465 (A): N 120.655 120.655 118.234 2.421 RESID 465 (A): HA 3.715 3.715 3.914 -0.199 RESID 465 (A): CA 55.913 55.913 54.439 1.474 RESID 465 (A): CB 18.802 18.802 18.332 0.470 RESID 465 (A): H 8.637 8.637 8.067 0.570 RESID 466 (H): N 112.871 112.871 116.736 -3.865 RESID 466 (H): HA 4.141 4.141 4.564 -0.423 RESID 466 (H): CA 60.627 60.627 59.775 0.852 RESID 466 (H): CB 28.858 28.858 30.239 -1.381 RESID 466 (H): H 7.852 7.852 7.863 -0.011 RESID 467 (W): N 121.317 121.317 118.882 2.435 RESID 467 (W): HA 3.695 3.695 4.590 -0.895 RESID 467 (W): CA 62.342 62.342 60.183 2.159 RESID 467 (W): CB 27.505 27.505 29.761 -2.256 RESID 467 (W): H 8.668 8.668 7.929 0.739 RESID 468 (M): N 122.346 122.346 120.125 2.221 RESID 468 (M): HA 4.086 4.086 4.003 0.083 RESID 468 (M): CA 58.743 58.743 58.880 -0.137 RESID 468 (M): CB 31.402 31.402 32.090 -0.688 RESID 468 (M): H 9.790 9.790 8.421 1.369 RESID 469 (A): N 119.758 119.758 120.229 -0.471 RESID 469 (A): HA 3.705 3.705 3.921 -0.216 RESID 469 (A): CA 56.129 56.129 54.529 1.600 RESID 469 (A): CB 20.405 20.405 17.466 2.939 RESID 469 (A): H 7.702 7.702 7.863 -0.161 RESID 470 (A): N 119.233 119.233 122.435 -3.202 RESID 470 (A): HA 3.546 3.546 3.921 -0.375 RESID 470 (A): CA 55.821 55.821 55.079 0.742 RESID 470 (A): CB 16.732 16.732 18.185 -1.453 RESID 470 (A): H 7.156 7.156 7.253 -0.097 RESID 471 (C): N 116.736 116.736 117.397 -0.661 RESID 471 (C): HA 4.057 4.057 4.284 -0.227 RESID 471 (C): CA 64.571 64.571 60.399 4.172 RESID 471 (C): CB 27.393 27.393 26.506 0.887 RESID 471 (C): H 8.256 8.256 8.391 -0.135 RESID 472 (R): N 118.644 118.644 120.243 -1.599 RESID 472 (R): HA 3.734 3.734 3.999 -0.265 RESID 472 (R): CA 60.204 60.204 59.118 1.086 RESID 472 (R): CB 30.317 30.317 30.078 0.239 RESID 472 (R): H 8.403 8.403 7.430 0.973 RESID 473 (L): N 121.877 121.877 121.902 -0.025 RESID 473 (L): HA 3.800 3.800 4.090 -0.290 RESID 473 (L): CA 59.855 59.855 57.764 2.091 RESID 473 (L): CB 40.420 40.420 41.833 -1.413 RESID 473 (L): H 7.916 7.916 8.111 -0.195 RESID 474 (A): N 122.765 122.765 119.279 3.486 RESID 474 (A): HA 4.480 4.480 3.974 0.506 RESID 474 (A): CA 55.261 55.261 54.557 0.704 RESID 474 (A): CB 19.875 19.875 18.025 1.850 RESID 474 (A): H 8.393 8.393 8.834 -0.441 RESID 475 (S): N 113.613 113.613 112.802 0.811 RESID 475 (S): HA 4.782 4.782 4.218 0.564 RESID 475 (S): CA 61.090 61.090 60.996 0.094 RESID 475 (S): CB 63.612 63.612 63.221 0.391 RESID 475 (S): H 8.150 8.150 7.654 0.496 RESID 476 (K): N 118.734 118.734 117.382 1.352 RESID 476 (K): HA 4.553 4.553 4.180 0.373 RESID 476 (K): CA 55.144 55.144 56.837 -1.693 RESID 476 (K): CB 32.591 32.591 32.300 0.291 RESID 476 (K): H 7.239 7.239 7.843 -0.604 RESID 477 (G): N 107.818 107.818 106.001 1.817 RESID 477 (G): CA 45.986 45.986 45.210 0.776 RESID 477 (G): H 8.401 8.401 7.829 0.572 RESID 478 (K): N 120.938 120.938 121.507 -0.569 RESID 478 (K): HA 4.573 4.573 4.456 0.117 RESID 478 (K): CA 54.847 54.847 54.253 0.594 RESID 478 (K): CB 35.321 35.321 34.380 0.941 RESID 478 (K): H 8.142 8.142 7.805 0.337 RESID 479 (T): N 108.076 108.076 115.478 -7.402 RESID 479 (T): HA 4.671 4.671 4.277 0.394 RESID 479 (T): CA 59.191 59.191 61.184 -1.993 RESID 479 (T): CB 72.228 72.228 69.626 2.602 RESID 479 (T): H 7.926 7.926 7.903 0.023 RESID 480 (M): N 116.403 116.403 118.846 -2.443 RESID 480 (M): HA 3.352 3.352 4.022 -0.670 RESID 480 (M): CA 57.947 57.947 55.474 2.473 RESID 480 (M): CB 33.920 33.920 31.217 2.703 RESID 480 (M): H 8.899 8.899 8.717 0.182 RESID 481 (A): N 117.786 117.786 120.628 -2.842 RESID 481 (A): HA 4.084 4.084 4.030 0.054 RESID 481 (A): CA 52.595 52.595 53.821 -1.226 RESID 481 (A): CB 19.062 19.062 19.488 -0.426 RESID 481 (A): H 7.645 7.645 8.264 -0.619 RESID 482 (D): N 120.348 120.348 114.602 5.746 RESID 482 (D): CB 44.616 44.616 39.137 5.479 RESID 482 (D): H 7.887 7.887 8.268 -0.381 RESID 483 (S): HA 4.223 4.223 4.082 0.141 RESID 483 (S): CA 61.455 61.455 62.023 -0.568 RESID 483 (S): CB 62.996 62.996 63.166 -0.170 RESID 484 (S): N 116.845 116.845 115.325 1.520 RESID 484 (S): HA 4.321 4.321 4.446 -0.125 RESID 484 (S): CA 60.584 60.584 59.726 0.858 RESID 484 (S): CB 64.314 64.314 62.773 1.541 RESID 484 (S): H 8.875 8.875 8.336 0.539 RESID 485 (Y): N 124.153 124.153 123.672 0.481 RESID 485 (Y): HA 3.880 3.880 4.234 -0.354 RESID 485 (Y): CA 63.314 63.314 61.916 1.398 RESID 485 (Y): CB 37.741 37.741 38.223 -0.482 RESID 485 (Y): H 8.018 8.018 8.046 -0.028 RESID 486 (N): N 115.339 115.339 116.685 -1.346 RESID 486 (N): HA 3.941 3.941 4.454 -0.513 RESID 486 (N): CA 56.706 56.706 56.541 0.165 RESID 486 (N): CB 38.056 38.056 38.294 -0.238 RESID 486 (N): H 8.665 8.665 7.808 0.857 RESID 487 (L): N 119.454 119.454 119.563 -0.109 RESID 487 (L): HA 3.938 3.938 4.000 -0.062 RESID 487 (L): CA 57.670 57.670 57.475 0.195 RESID 487 (L): CB 41.568 41.568 41.819 -0.251 RESID 487 (L): H 7.105 7.105 8.158 -1.053 RESID 488 (E): N 121.189 121.189 117.331 3.858 RESID 488 (E): HA 4.030 4.030 4.088 -0.058 RESID 488 (E): CA 59.035 59.035 58.896 0.139 RESID 488 (E): CB 29.085 29.085 29.892 -0.807 RESID 488 (E): H 8.053 8.053 7.469 0.584 RESID 489 (V): N 119.073 119.073 118.500 0.573 RESID 489 (V): HA 3.018 3.018 3.687 -0.669 RESID 489 (V): CA 67.322 67.322 66.175 1.147 RESID 489 (V): CB 31.659 31.659 31.638 0.021 RESID 489 (V): H 7.769 7.769 8.042 -0.273 RESID 490 (Q): N 116.214 116.214 117.616 -1.402 RESID 490 (Q): HA 3.832 3.832 4.015 -0.183 RESID 490 (Q): CA 58.756 58.756 58.498 0.258 RESID 490 (Q): CB 28.112 28.112 27.949 0.163 RESID 490 (Q): H 7.542 7.542 7.862 -0.320 RESID 491 (N): N 120.003 120.003 118.165 1.838 RESID 491 (N): HA 4.419 4.419 4.676 -0.257 RESID 491 (N): CA 56.160 56.160 56.053 0.107 RESID 491 (N): CB 38.060 38.060 38.203 -0.143 RESID 491 (N): H 8.582 8.582 7.502 1.080 RESID 492 (I): N 122.365 122.365 119.438 2.927 RESID 492 (I): CA 65.753 65.753 62.403 3.350 RESID 492 (I): CB 38.146 38.146 36.977 1.169 RESID 492 (I): H 8.186 8.186 7.438 0.748 RESID 493 (L): N 119.597 119.597 120.050 -0.453 RESID 493 (L): HA 4.005 4.005 3.953 0.052 RESID 493 (L): CA 58.859 58.859 58.365 0.494 RESID 493 (L): CB 41.536 41.536 41.364 0.172 RESID 493 (L): H 8.224 8.224 7.955 0.269 RESID 494 (S): N 114.884 114.884 114.801 0.083 RESID 494 (S): HA 4.430 4.430 4.251 0.179 RESID 494 (S): CA 62.072 62.072 61.900 0.172 RESID 494 (S): CB 62.703 62.703 62.567 0.136 RESID 494 (S): H 8.464 8.464 7.960 0.504 RESID 495 (F): N 123.047 123.047 120.073 2.974 RESID 495 (F): HA 4.377 4.377 4.168 0.209 RESID 495 (F): CA 60.913 60.913 61.514 -0.602 RESID 495 (F): CB 39.050 39.050 38.588 0.462 RESID 495 (F): H 7.915 7.915 8.260 -0.345 RESID 496 (L): N 119.311 119.311 117.049 2.262 RESID 496 (L): HA 3.905 3.905 4.027 -0.122 RESID 496 (L): CA 57.601 57.601 58.288 -0.686 RESID 496 (L): CB 41.901 41.901 41.140 0.761 RESID 496 (L): H 8.386 8.386 7.806 0.580 RESID 497 (K): N 117.550 117.550 118.256 -0.706 RESID 497 (K): HA 3.940 3.940 4.112 -0.172 RESID 497 (K): CA 58.275 58.275 58.825 -0.550 RESID 497 (K): CB 32.494 32.494 32.216 0.278 RESID 497 (K): H 7.670 7.670 7.721 -0.051 RESID 498 (M): N 116.106 116.106 113.573 2.533 RESID 498 (M): HA 4.354 4.354 4.802 -0.448 RESID 498 (M): CA 55.994 55.994 55.050 0.944 RESID 498 (M): CB 32.772 32.772 33.836 -1.064 RESID 498 (M): H 7.421 7.421 7.802 -0.381 RESID 499 (Q): N 118.651 118.651 121.866 -3.215 RESID 499 (Q): HA 4.184 4.184 4.091 0.093 RESID 499 (Q): CA 55.308 55.308 58.031 -2.723 RESID 499 (Q): H 7.617 7.617 8.083 -0.466 N HA C CA CB H RESID 366 (M): 1.576 0.094 ----- -0.026 0.702 -0.060 RESID 367 (G): 0.047 ----- ----- 0.398 ----- 0.067 RESID 368 (D): -2.507 -0.392 ----- 1.256 -0.957 0.123 RESID 369 (I): 1.385 -0.008 ----- -0.579 0.578 0.085 RESID 370 (T): 0.340 0.025 ----- 0.755 2.462 0.383 RESID 371 (S): -2.127 -0.110 ----- 0.449 0.339 -0.145 RESID 372 (I): 0.597 ----- ----- -4.471 2.651 -0.091 RESID 373 (P): ----- -0.158 ----- 1.542 1.738 ----- RESID 374 (E): -2.403 0.232 ----- -0.121 2.310 0.085 RESID 375 (L): -2.810 -0.336 ----- -1.292 1.224 -0.592 RESID 376 (A): -3.037 0.481 ----- 0.191 -0.538 -0.050 RESID 377 (D): 3.306 -0.109 ----- 0.267 2.611 -0.351 RESID 378 (Y): -0.509 0.492 ----- 3.597 0.351 1.560 RESID 379 (I): 6.322 -0.332 ----- 0.077 -1.317 0.751 RESID 380 (K): 0.861 0.235 ----- 1.501 1.963 -1.160 RESID 381 (V): 1.122 0.296 ----- 1.570 -0.637 1.616 RESID 382 (F): 5.939 -0.443 ----- -0.401 1.964 2.034 RESID 383 (K): 4.571 ----- ----- -0.065 0.876 -0.251 RESID 384 (P): ----- ----- ----- 0.083 0.270 ----- RESID 385 (K): 3.431 0.144 ----- -0.607 0.530 0.305 RESID 386 (K): -2.060 0.021 ----- -0.814 0.153 -0.531 RESID 387 (L): 0.592 -0.324 ----- 1.506 0.561 0.175 RESID 388 (T): 4.228 0.218 ----- -1.510 1.588 0.010 RESID 389 (L): 0.969 -0.261 ----- 0.043 -0.407 0.173 RESID 390 (K): 2.315 -0.220 ----- -0.004 0.647 0.276 RESID 391 (G): -1.938 ----- ----- -0.850 ----- -0.599 RESID 392 (Y): -7.743 -0.181 ----- -0.181 2.031 0.147 RESID 393 (K): -1.151 -0.119 ----- 0.639 2.054 1.067 RESID 394 (Q): 5.681 0.013 ----- 1.225 -0.313 0.378 RESID 395 (Y): -0.785 0.106 ----- 0.906 1.122 0.583 RESID 396 (W): -2.375 -0.995 ----- 3.330 0.679 0.492 RESID 397 (C): 2.035 ----- ----- -0.996 1.827 -0.281 RESID 398 (T): -3.528 0.367 ----- -2.004 0.733 1.122 RESID 399 (F): 2.429 0.385 ----- -1.464 1.003 0.625 RESID 400 (K): -2.232 -0.214 ----- 1.254 0.119 -0.542 RESID 401 (D): -1.522 -0.202 ----- -0.011 -0.162 0.257 RESID 402 (T): -5.776 0.108 ----- -0.536 -0.488 0.002 RESID 403 (S): 0.949 0.661 ----- 1.149 -0.375 -0.152 RESID 404 (I): 1.084 0.493 ----- 0.876 1.376 0.527 RESID 405 (S): 4.941 0.221 ----- 0.979 0.828 0.275 RESID 406 (C): -6.219 0.513 ----- -0.916 2.356 0.290 RESID 407 (Y): -6.189 0.606 ----- -0.586 0.732 1.954 RESID 408 (K): -4.314 -0.112 ----- 2.293 -1.012 0.901 RESID 409 (S): -3.310 0.044 ----- -0.763 1.273 -0.205 RESID 410 (K): 1.787 ----- ----- 1.421 1.010 -0.529 RESID 411 (E): -0.599 0.708 ----- 0.660 -1.030 1.083 RESID 412 (E): 1.124 0.244 ----- -1.650 0.158 -0.633 RESID 413 (S): -0.557 ----- ----- -0.934 0.744 -0.581 RESID 414 (S): -4.910 0.047 ----- -0.627 0.495 -0.459 RESID 415 (G): 2.131 ----- ----- 0.429 ----- 0.817 RESID 416 (T): 6.154 ----- ----- ----- -0.570 0.530 RESID 417 (P): ----- 0.581 ----- -0.101 -0.178 ----- RESID 418 (A): -0.267 0.002 ----- 0.653 -0.713 0.244 RESID 419 (H): -5.648 -0.008 ----- -1.509 1.474 -0.665 RESID 420 (Q): 0.501 0.264 ----- 1.084 2.135 0.188 RESID 421 (M): 3.358 -0.067 ----- 0.237 0.116 0.814 RESID 422 (N): 3.162 0.174 ----- 0.184 0.406 0.093 RESID 423 (L): -0.465 -0.111 ----- 1.101 0.715 0.389 RESID 424 (R): 4.665 0.453 ----- 2.279 -0.442 0.041 RESID 425 (G): 4.829 ----- ----- 0.112 ----- 0.466 RESID 426 (C): 0.312 0.409 ----- 1.246 -0.384 0.550 RESID 427 (E): -2.030 0.436 ----- -0.152 0.737 -0.323 RESID 428 (V): -1.038 0.692 ----- -0.829 0.516 0.186 RESID 429 (T): -0.937 ----- ----- -0.700 2.434 1.229 RESID 430 (P): ----- 0.120 ----- 0.312 0.824 ----- RESID 431 (D): 0.895 -0.363 ----- 0.171 -2.452 -0.653 RESID 432 (V): -1.531 -0.479 ----- 0.327 0.032 -0.031 RESID 433 (N): -3.201 -0.343 ----- 0.960 0.401 0.529 RESID 434 (I): 3.043 -0.468 ----- 2.604 -0.711 0.050 RESID 435 (S): 1.215 ----- ----- 0.559 -0.509 0.036 RESID 436 (G): 2.641 ----- ----- 0.309 ----- -0.445 RESID 437 (Q): -0.102 -0.229 ----- 0.166 0.922 0.537 RESID 438 (K): -1.018 -0.148 ----- 0.434 0.746 -0.225 RESID 439 (F): 2.436 -0.210 ----- -0.126 0.731 0.161 RESID 440 (N): 0.210 ----- ----- -0.588 -1.164 -1.016 RESID 441 (I): -0.265 0.051 ----- 0.702 3.274 0.927 RESID 442 (K): -2.381 0.329 ----- 2.558 1.548 -0.083 RESID 443 (L): -2.014 0.695 ----- -0.491 2.001 1.494 RESID 444 (L): -4.006 -0.087 ----- 0.560 -2.953 0.251 RESID 445 (I): 2.690 ----- ----- 0.171 -0.920 1.049 RESID 446 (P): ----- 0.056 ----- 1.641 0.047 ----- RESID 447 (V): 0.531 -0.012 ----- 0.724 0.876 -0.135 RESID 448 (A): 3.201 -0.189 ----- 0.896 -0.356 0.053 RESID 449 (E): -3.764 0.154 ----- -0.596 -0.633 -0.243 RESID 450 (G): 3.209 ----- ----- 0.953 ----- -0.133 RESID 451 (M): 1.710 -0.009 ----- -0.954 -0.990 0.311 RESID 452 (N): 0.906 0.091 ----- -0.982 1.442 0.434 RESID 453 (E): 1.634 1.129 ----- -1.066 1.661 -0.216 RESID 454 (I): 1.831 0.338 ----- 0.236 0.898 1.274 RESID 455 (W): 3.240 -0.117 ----- -1.861 0.564 1.302 RESID 456 (L): -3.038 0.392 ----- -0.453 0.692 1.711 RESID 457 (R): 1.963 0.648 ----- -0.399 0.623 0.963 RESID 458 (C): 5.583 -0.519 ----- -0.024 0.747 0.011 RESID 459 (D): -3.911 -0.064 ----- 1.703 1.595 -0.079 RESID 460 (N): -6.379 -0.376 ----- -0.171 -0.526 -0.593 RESID 461 (E): -1.180 ----- ----- 0.450 0.454 0.385 RESID 462 (K): 1.296 0.597 ----- 1.051 0.408 -0.361 RESID 463 (Q): 2.711 0.243 ----- 0.041 3.710 0.949 RESID 464 (Y): -2.289 0.499 ----- 1.032 0.960 0.602 RESID 465 (A): 2.421 -0.199 ----- 1.474 0.470 0.570 RESID 466 (H): -3.865 -0.423 ----- 0.852 -1.381 -0.011 RESID 467 (W): 2.435 -0.895 ----- 2.159 -2.256 0.739 RESID 468 (M): 2.221 0.083 ----- -0.137 -0.688 1.369 RESID 469 (A): -0.471 -0.216 ----- 1.600 2.939 -0.161 RESID 470 (A): -3.202 -0.375 ----- 0.742 -1.453 -0.097 RESID 471 (C): -0.661 -0.227 ----- 4.172 0.887 -0.135 RESID 472 (R): -1.599 -0.265 ----- 1.086 0.239 0.973 RESID 473 (L): -0.025 -0.290 ----- 2.091 -1.413 -0.195 RESID 474 (A): 3.486 0.506 ----- 0.704 1.850 -0.441 RESID 475 (S): 0.811 0.564 ----- 0.094 0.391 0.496 RESID 476 (K): 1.352 0.373 ----- -1.693 0.291 -0.604 RESID 477 (G): 1.817 ----- ----- 0.776 ----- 0.572 RESID 478 (K): -0.569 0.117 ----- 0.594 0.941 0.337 RESID 479 (T): -7.402 0.394 ----- -1.993 2.602 0.023 RESID 480 (M): -2.443 -0.670 ----- 2.473 2.703 0.182 RESID 481 (A): -2.842 0.054 ----- -1.226 -0.426 -0.619 RESID 482 (D): 5.746 ----- ----- ----- 5.479 -0.381 RESID 483 (S): ----- 0.141 ----- -0.568 -0.170 ----- RESID 484 (S): 1.520 -0.125 ----- 0.858 1.541 0.539 RESID 485 (Y): 0.481 -0.354 ----- 1.398 -0.482 -0.028 RESID 486 (N): -1.346 -0.513 ----- 0.165 -0.238 0.857 RESID 487 (L): -0.109 -0.062 ----- 0.195 -0.251 -1.053 RESID 488 (E): 3.858 -0.058 ----- 0.139 -0.807 0.584 RESID 489 (V): 0.573 -0.669 ----- 1.147 0.021 -0.273 RESID 490 (Q): -1.402 -0.183 ----- 0.258 0.163 -0.320 RESID 491 (N): 1.838 -0.257 ----- 0.107 -0.143 1.080 RESID 492 (I): 2.927 ----- ----- 3.350 1.169 0.748 RESID 493 (L): -0.453 0.052 ----- 0.494 0.172 0.269 RESID 494 (S): 0.083 0.179 ----- 0.172 0.136 0.504 RESID 495 (F): 2.974 0.209 ----- -0.602 0.462 -0.345 RESID 496 (L): 2.262 -0.122 ----- -0.686 0.761 0.580 RESID 497 (K): -0.706 -0.172 ----- -0.550 0.278 -0.051 RESID 498 (M): 2.533 -0.448 ----- 0.944 -1.064 -0.381 RESID 499 (Q): -3.215 0.093 ----- -2.723 ----- -0.466 DATA CS_STAT_INFO N RMS: 2.981 ppm Count: 128 Average Difference: -0.146 +/- 2.989 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 128 Average Difference: -0.026 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 133 Average Difference: -0.282 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 1.367 ppm Count: 127 Average Difference: -0.549 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 128 Average Difference: -0.222 +/- 0.625 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.290 -0.165 RESID 365 (H): CA 55.015 55.015 57.010 -1.995 RESID 365 (H): CB 31.929 31.929 29.382 2.547 RESID 366 (M): N 120.431 120.431 122.034 -1.603 RESID 366 (M): HA 4.345 4.345 4.525 -0.180 RESID 366 (M): CA 55.337 55.337 55.553 -0.216 RESID 366 (M): CB 32.668 32.668 33.091 -0.423 RESID 366 (M): H 8.373 8.373 8.287 0.086 RESID 367 (G): N 109.318 109.318 110.590 -1.272 RESID 367 (G): CA 45.457 45.457 45.815 -0.358 RESID 367 (G): H 8.224 8.224 8.788 -0.564 RESID 368 (D): N 120.307 120.307 117.524 2.783 RESID 368 (D): HA 4.600 4.600 4.592 0.008 RESID 368 (D): CA 54.513 54.513 53.449 1.064 RESID 368 (D): CB 41.326 41.326 42.221 -0.895 RESID 368 (D): H 8.199 8.199 7.712 0.487 RESID 369 (I): N 120.668 120.668 115.906 4.762 RESID 369 (I): HA 4.218 4.218 4.298 -0.080 RESID 369 (I): CA 61.584 61.584 61.286 0.298 RESID 369 (I): CB 38.768 38.768 37.272 1.496 RESID 369 (I): H 8.138 8.138 8.082 0.056 RESID 370 (T): N 117.564 117.564 115.799 1.765 RESID 370 (T): HA 4.322 4.322 4.567 -0.245 RESID 370 (T): CA 62.332 62.332 60.399 1.933 RESID 370 (T): CB 69.946 69.946 70.288 -0.342 RESID 370 (T): H 8.230 8.230 7.716 0.514 RESID 371 (S): N 118.467 118.467 119.567 -1.100 RESID 371 (S): HA 4.445 4.445 4.583 -0.138 RESID 371 (S): CA 58.274 58.274 57.985 0.289 RESID 371 (S): CB 63.996 63.996 63.159 0.837 RESID 371 (S): H 8.158 8.158 8.503 -0.345 RESID 372 (I): N 123.959 123.959 121.305 2.654 RESID 372 (I): CA 58.716 58.716 61.909 -3.193 RESID 372 (I): CB 38.919 38.919 35.352 3.567 RESID 372 (I): H 8.112 8.112 8.443 -0.331 RESID 373 (P): HA 4.352 4.352 4.524 -0.172 RESID 373 (P): CA 63.181 63.181 61.563 1.617 RESID 373 (P): CB 31.707 31.707 30.728 0.979 RESID 374 (E): N 119.349 119.349 123.546 -4.197 RESID 374 (E): HA 4.787 4.787 4.385 0.402 RESID 374 (E): CA 55.317 55.317 55.846 -0.529 RESID 374 (E): CB 33.591 33.591 30.530 3.061 RESID 374 (E): H 8.017 8.017 8.208 -0.191 RESID 375 (L): N 122.288 122.288 126.053 -3.765 RESID 375 (L): HA 4.478 4.478 4.766 -0.288 RESID 375 (L): CA 53.930 53.930 55.108 -1.178 RESID 375 (L): CB 44.656 44.656 43.926 0.730 RESID 375 (L): H 8.036 8.036 8.244 -0.208 RESID 376 (A): N 125.461 125.461 128.696 -3.235 RESID 376 (A): HA 5.246 5.246 4.701 0.545 RESID 376 (A): CA 51.745 51.745 51.847 -0.102 RESID 376 (A): CB 21.586 21.586 22.005 -0.419 RESID 376 (A): H 8.181 8.181 8.463 -0.282 RESID 377 (D): N 122.242 122.242 119.048 3.194 RESID 377 (D): HA 4.319 4.319 4.441 -0.122 RESID 377 (D): CA 53.752 53.752 53.349 0.403 RESID 377 (D): CB 46.639 46.639 42.708 3.931 RESID 377 (D): H 8.326 8.326 8.677 -0.351 RESID 378 (Y): N 118.961 118.961 118.245 0.716 RESID 378 (Y): HA 5.391 5.391 4.769 0.622 RESID 378 (Y): CA 59.581 59.581 57.184 2.397 RESID 378 (Y): CB 39.023 39.023 38.463 0.560 RESID 378 (Y): H 8.869 8.869 8.105 0.764 RESID 379 (I): N 125.214 125.214 119.387 5.827 RESID 379 (I): HA 4.330 4.330 4.762 -0.432 RESID 379 (I): CA 58.732 58.732 58.564 0.168 RESID 379 (I): CB 40.976 40.976 42.430 -1.454 RESID 379 (I): H 8.608 8.608 7.923 0.685 RESID 380 (K): N 122.917 122.917 120.081 2.836 RESID 380 (K): HA 5.112 5.112 5.198 -0.086 RESID 380 (K): CA 55.836 55.836 54.592 1.244 RESID 380 (K): CB 35.025 35.025 35.730 -0.704 RESID 380 (K): H 7.424 7.424 8.338 -0.914 RESID 381 (V): N 122.839 122.839 119.349 3.490 RESID 381 (V): HA 5.263 5.263 5.218 0.045 RESID 381 (V): CA 61.516 61.516 59.759 1.757 RESID 381 (V): CB 35.148 35.148 35.761 -0.613 RESID 381 (V): H 9.223 9.223 8.045 1.178 RESID 382 (F): N 129.509 129.509 125.755 3.754 RESID 382 (F): HA 4.843 4.843 5.080 -0.237 RESID 382 (F): CA 55.505 55.505 55.754 -0.249 RESID 382 (F): CB 42.862 42.862 39.823 3.039 RESID 382 (F): H 9.451 9.451 8.158 1.293 RESID 383 (K): N 126.417 126.417 127.508 -1.091 RESID 383 (K): CA 52.841 52.841 52.331 0.510 RESID 383 (K): CB 33.219 33.219 32.823 0.396 RESID 383 (K): H 7.582 7.582 8.115 -0.533 RESID 384 (P): CA 63.697 63.697 62.937 0.760 RESID 384 (P): CB 31.969 31.969 32.228 -0.259 RESID 385 (K): N 118.026 118.026 118.245 -0.219 RESID 385 (K): HA 4.215 4.215 3.997 0.218 RESID 385 (K): CA 56.345 56.345 57.087 -0.743 RESID 385 (K): CB 33.033 33.033 31.815 1.218 RESID 385 (K): H 8.138 8.138 8.025 0.113 RESID 386 (K): N 120.816 120.816 120.802 0.014 RESID 386 (K): HA 4.186 4.186 4.076 0.110 RESID 386 (K): CA 56.862 56.862 57.878 -1.016 RESID 386 (K): CB 32.827 32.827 32.490 0.337 RESID 386 (K): H 7.727 7.727 8.502 -0.775 RESID 387 (L): N 121.214 121.214 120.242 0.972 RESID 387 (L): HA 4.168 4.168 4.286 -0.118 RESID 387 (L): CA 56.508 56.508 56.706 -0.198 RESID 387 (L): CB 41.642 41.642 42.238 -0.596 RESID 387 (L): H 8.241 8.241 7.851 0.390 RESID 388 (T): N 112.798 112.798 110.279 2.519 RESID 388 (T): HA 4.313 4.313 4.440 -0.127 RESID 388 (T): CA 61.795 61.795 61.345 0.450 RESID 388 (T): CB 69.875 69.875 69.893 -0.018 RESID 388 (T): H 7.700 7.700 7.795 -0.095 RESID 389 (L): N 124.091 124.091 116.098 7.993 RESID 389 (L): HA 4.354 4.354 4.833 -0.479 RESID 389 (L): CA 55.533 55.533 55.288 0.245 RESID 389 (L): CB 42.298 42.298 43.514 -1.216 RESID 389 (L): H 8.260 8.260 7.788 0.472 RESID 390 (K): N 121.153 121.153 116.656 4.497 RESID 390 (K): HA 4.320 4.320 4.252 0.068 RESID 390 (K): CA 56.211 56.211 56.319 -0.109 RESID 390 (K): CB 33.675 33.675 31.839 1.836 RESID 390 (K): H 8.202 8.202 8.719 -0.517 RESID 391 (G): N 107.270 107.270 110.180 -2.910 RESID 391 (G): CA 44.875 44.875 45.343 -0.468 RESID 391 (G): H 7.876 7.876 8.010 -0.134 RESID 392 (Y): N 118.471 118.471 116.840 1.631 RESID 392 (Y): HA 4.446 4.446 4.170 0.276 RESID 392 (Y): CA 59.047 59.047 59.301 -0.254 RESID 392 (Y): CB 39.825 39.825 37.161 2.664 RESID 392 (Y): H 8.183 8.183 8.315 -0.132 RESID 393 (K): N 122.833 122.833 123.199 -0.366 RESID 393 (K): HA 4.515 4.515 4.676 -0.161 RESID 393 (K): CA 55.174 55.174 54.609 0.564 RESID 393 (K): CB 35.720 35.720 36.088 -0.368 RESID 393 (K): H 8.731 8.731 8.005 0.726 RESID 394 (Q): N 124.759 124.759 121.874 2.885 RESID 394 (Q): HA 4.678 4.678 4.483 0.195 RESID 394 (Q): CA 56.607 56.607 55.237 1.369 RESID 394 (Q): CB 31.048 31.048 29.232 1.816 RESID 394 (Q): H 8.776 8.776 8.434 0.342 RESID 395 (Y): N 125.112 125.112 124.328 0.784 RESID 395 (Y): HA 5.074 5.074 4.797 0.277 RESID 395 (Y): CA 57.164 57.164 56.982 0.182 RESID 395 (Y): CB 42.672 42.672 40.279 2.393 RESID 395 (Y): H 8.774 8.774 8.174 0.600 RESID 396 (W): N 122.638 122.638 123.787 -1.149 RESID 396 (W): HA 4.682 4.682 5.408 -0.726 RESID 396 (W): CA 57.218 57.218 54.260 2.958 RESID 396 (W): CB 29.504 29.504 28.944 0.560 RESID 396 (W): H 8.975 8.975 8.464 0.511 RESID 397 (C): N 127.146 127.146 125.453 1.693 RESID 397 (C): CA 57.367 57.367 57.423 -0.056 RESID 397 (C): CB 31.706 31.706 29.953 1.753 RESID 397 (C): H 8.804 8.804 8.961 -0.157 RESID 398 (T): N 110.578 110.578 116.107 -5.529 RESID 398 (T): HA 5.358 5.358 5.008 0.350 RESID 398 (T): CA 58.704 58.704 61.100 -2.396 RESID 398 (T): CB 71.833 71.833 71.121 0.712 RESID 398 (T): H 9.090 9.090 7.933 1.157 RESID 399 (F): N 127.322 127.322 125.620 1.702 RESID 399 (F): HA 4.953 4.953 4.514 0.439 RESID 399 (F): CA 56.246 56.246 57.397 -1.151 RESID 399 (F): CB 42.185 42.185 40.502 1.683 RESID 399 (F): H 8.846 8.846 8.193 0.653 RESID 400 (K): N 125.391 125.391 124.461 0.930 RESID 400 (K): HA 4.527 4.527 4.966 -0.439 RESID 400 (K): CA 55.977 55.977 54.261 1.716 RESID 400 (K): CB 35.915 35.915 35.622 0.293 RESID 400 (K): H 8.252 8.252 7.884 0.368 RESID 401 (D): N 125.083 125.083 119.456 5.627 RESID 401 (D): HA 4.078 4.078 4.281 -0.203 RESID 401 (D): CA 57.483 57.483 57.592 -0.108 RESID 401 (D): CB 39.521 39.521 39.871 -0.350 RESID 401 (D): H 9.408 9.408 8.887 0.521 RESID 402 (T): N 112.024 112.024 112.784 -0.760 RESID 402 (T): HA 4.767 4.767 4.597 0.170 RESID 402 (T): CA 60.811 60.811 62.096 -1.285 RESID 402 (T): CB 68.823 68.823 69.791 -0.968 RESID 402 (T): H 8.224 8.224 8.325 -0.101 RESID 403 (S): N 116.142 116.142 114.972 1.170 RESID 403 (S): HA 5.428 5.428 4.836 0.592 RESID 403 (S): CA 58.297 58.297 56.752 1.545 RESID 403 (S): CB 66.409 66.409 66.113 0.296 RESID 403 (S): H 8.197 8.197 7.597 0.600 RESID 404 (I): N 122.292 122.292 119.362 2.930 RESID 404 (I): HA 4.929 4.929 4.216 0.713 RESID 404 (I): CA 59.804 59.804 58.036 1.768 RESID 404 (I): CB 41.420 41.420 39.321 2.099 RESID 404 (I): H 8.411 8.411 7.930 0.481 RESID 405 (S): N 122.244 122.244 116.190 6.054 RESID 405 (S): HA 4.966 4.966 4.850 0.116 RESID 405 (S): CA 57.735 57.735 56.725 1.010 RESID 405 (S): CB 65.388 65.388 66.001 -0.614 RESID 405 (S): H 8.752 8.752 8.143 0.609 RESID 406 (C): N 120.004 120.004 120.827 -0.823 RESID 406 (C): HA 4.967 4.967 4.735 0.232 RESID 406 (C): CA 57.058 57.058 57.620 -0.562 RESID 406 (C): CB 29.440 29.440 28.953 0.487 RESID 406 (C): H 8.470 8.470 8.049 0.421 RESID 407 (Y): N 122.704 122.704 127.114 -4.410 RESID 407 (Y): HA 5.023 5.023 4.603 0.420 RESID 407 (Y): CA 56.983 56.983 57.065 -0.082 RESID 407 (Y): CB 41.574 41.574 40.818 0.756 RESID 407 (Y): H 10.013 10.013 7.991 2.022 RESID 408 (K): N 121.897 121.897 124.050 -2.153 RESID 408 (K): HA 4.346 4.346 4.441 -0.095 RESID 408 (K): CA 60.019 60.019 58.443 1.576 RESID 408 (K): CB 32.712 32.712 33.589 -0.877 RESID 408 (K): H 9.734 9.734 9.014 0.720 RESID 409 (S): N 106.720 106.720 111.817 -5.097 RESID 409 (S): HA 4.776 4.776 4.910 -0.134 RESID 409 (S): CA 57.180 57.180 57.294 -0.114 RESID 409 (S): CB 65.870 65.870 65.577 0.293 RESID 409 (S): H 7.518 7.518 7.790 -0.272 RESID 410 (K): N 122.302 122.302 117.807 4.495 RESID 410 (K): CA 59.234 59.234 56.836 2.398 RESID 410 (K): CB 32.299 32.299 31.548 0.751 RESID 410 (K): H 8.195 8.195 8.607 -0.411 RESID 411 (E): N 118.983 118.983 121.048 -2.065 RESID 411 (E): HA 4.782 4.782 4.037 0.745 RESID 411 (E): CA 59.535 59.535 59.737 -0.202 RESID 411 (E): CB 28.688 28.688 29.749 -1.061 RESID 411 (E): H 8.752 8.752 8.128 0.624 RESID 412 (E): N 118.384 118.384 118.631 -0.247 RESID 412 (E): HA 4.493 4.493 4.338 0.155 RESID 412 (E): CA 55.789 55.789 58.311 -2.522 RESID 412 (E): CB 30.005 30.005 29.025 0.980 RESID 412 (E): H 7.234 7.234 8.905 -1.671 RESID 413 (S): N 114.767 114.767 116.057 -1.290 RESID 413 (S): CA 59.764 59.764 60.774 -1.010 RESID 413 (S): CB 62.965 62.965 63.027 -0.062 RESID 413 (S): H 7.382 7.382 8.649 -1.267 RESID 414 (S): N 114.496 114.496 113.175 1.321 RESID 414 (S): HA 4.560 4.560 4.653 -0.093 RESID 414 (S): CA 58.574 58.574 58.078 0.496 RESID 414 (S): CB 63.829 63.829 64.102 -0.273 RESID 414 (S): H 7.682 7.682 7.723 -0.041 RESID 415 (G): N 111.107 111.107 110.961 0.146 RESID 415 (G): CA 44.233 44.233 45.037 -0.804 RESID 415 (G): H 7.918 7.918 8.420 -0.502 RESID 416 (T): N 120.214 120.214 116.664 3.550 RESID 416 (T): CB 70.035 70.035 71.246 -1.211 RESID 416 (T): H 8.622 8.622 8.105 0.517 RESID 417 (P): HA 4.475 4.475 3.811 0.664 RESID 417 (P): CA 63.045 63.045 62.381 0.664 RESID 417 (P): CB 31.578 31.578 31.789 -0.211 RESID 418 (A): N 125.591 125.591 124.640 0.951 RESID 418 (A): HA 3.956 3.956 3.998 -0.042 RESID 418 (A): CA 54.535 54.535 53.757 0.778 RESID 418 (A): CB 18.907 18.907 19.324 -0.417 RESID 418 (A): H 8.288 8.288 8.062 0.226 RESID 419 (H): N 108.119 108.119 116.708 -8.589 RESID 419 (H): HA 4.622 4.622 4.673 -0.051 RESID 419 (H): CA 54.580 54.580 56.176 -1.596 RESID 419 (H): CB 34.219 34.219 32.213 2.006 RESID 419 (H): H 7.072 7.072 7.410 -0.338 RESID 420 (Q): N 123.083 123.083 124.672 -1.589 RESID 420 (Q): HA 5.155 5.155 4.523 0.632 RESID 420 (Q): CA 55.504 55.504 54.832 0.672 RESID 420 (Q): CB 32.490 32.490 30.183 2.307 RESID 420 (Q): H 8.669 8.669 8.201 0.468 RESID 421 (M): N 122.330 122.330 120.668 1.662 RESID 421 (M): HA 4.621 4.621 4.651 -0.030 RESID 421 (M): CA 54.892 54.892 54.407 0.485 RESID 421 (M): CB 35.650 35.650 35.203 0.447 RESID 421 (M): H 8.995 8.995 7.935 1.060 RESID 422 (N): N 123.220 123.220 119.691 3.529 RESID 422 (N): HA 4.948 4.948 4.875 0.073 RESID 422 (N): CA 52.631 52.631 52.606 0.025 RESID 422 (N): CB 38.739 38.739 37.503 1.236 RESID 422 (N): H 8.728 8.728 8.547 0.181 RESID 423 (L): N 126.072 126.072 123.593 2.479 RESID 423 (L): HA 4.116 4.116 4.234 -0.118 RESID 423 (L): CA 56.613 56.613 55.272 1.341 RESID 423 (L): CB 42.457 42.457 42.329 0.128 RESID 423 (L): H 8.942 8.942 8.286 0.656 RESID 424 (R): N 121.977 121.977 116.162 5.815 RESID 424 (R): HA 4.372 4.372 3.930 0.442 RESID 424 (R): CA 59.034 59.034 56.539 2.495 RESID 424 (R): CB 29.610 29.610 30.387 -0.777 RESID 424 (R): H 8.000 8.000 7.785 0.215 RESID 425 (G): N 114.852 114.852 107.970 6.882 RESID 425 (G): CA 45.810 45.810 45.460 0.350 RESID 425 (G): H 9.033 9.033 8.418 0.615 RESID 426 (C): N 117.102 117.102 116.493 0.609 RESID 426 (C): HA 4.899 4.899 4.513 0.386 RESID 426 (C): CA 57.760 57.760 56.477 1.283 RESID 426 (C): CB 28.824 28.824 29.835 -1.011 RESID 426 (C): H 8.248 8.248 7.520 0.728 RESID 427 (E): N 119.501 119.501 121.141 -1.640 RESID 427 (E): HA 4.777 4.777 4.461 0.316 RESID 427 (E): CA 55.391 55.391 55.705 -0.314 RESID 427 (E): CB 31.938 31.938 31.794 0.144 RESID 427 (E): H 8.449 8.449 8.650 -0.201 RESID 428 (V): N 125.286 125.286 125.187 0.099 RESID 428 (V): HA 4.890 4.890 4.494 0.396 RESID 428 (V): CA 60.752 60.752 60.833 -0.081 RESID 428 (V): CB 33.975 33.975 34.784 -0.809 RESID 428 (V): H 8.624 8.624 8.495 0.129 RESID 429 (T): N 124.132 124.132 125.449 -1.317 RESID 429 (T): CA 59.338 59.338 60.203 -0.865 RESID 429 (T): CB 72.021 72.021 70.160 1.861 RESID 429 (T): H 9.247 9.247 8.388 0.859 RESID 430 (P): HA 4.649 4.649 4.796 -0.147 RESID 430 (P): CA 62.738 62.738 62.570 0.168 RESID 430 (P): CB 33.568 33.568 32.552 1.016 RESID 431 (D): N 122.066 122.066 123.583 -1.517 RESID 431 (D): HA 4.647 4.647 4.823 -0.176 RESID 431 (D): CA 54.669 54.669 54.631 0.038 RESID 431 (D): CB 42.105 42.105 43.311 -1.206 RESID 431 (D): H 8.250 8.250 8.663 -0.413 RESID 432 (V): N 121.874 121.874 122.742 -0.868 RESID 432 (V): HA 4.499 4.499 4.552 -0.053 RESID 432 (V): CA 60.088 60.088 60.250 -0.162 RESID 432 (V): CB 35.032 35.032 35.290 -0.258 RESID 432 (V): H 8.305 8.305 8.201 0.104 RESID 433 (N): N 124.366 124.366 124.797 -0.431 RESID 433 (N): HA 4.682 4.682 5.016 -0.334 RESID 433 (N): CA 52.761 52.761 51.966 0.795 RESID 433 (N): CB 40.279 40.279 39.768 0.511 RESID 433 (N): H 8.637 8.637 8.406 0.231 RESID 434 (I): N 126.786 126.786 123.018 3.768 RESID 434 (I): HA 3.371 3.371 3.848 -0.477 RESID 434 (I): CA 64.518 64.518 62.376 2.142 RESID 434 (I): CB 37.175 37.175 37.357 -0.182 RESID 434 (I): H 8.943 8.943 8.780 0.163 RESID 435 (S): N 118.305 118.305 115.104 3.201 RESID 435 (S): CA 61.633 61.633 60.092 1.541 RESID 435 (S): CB 62.435 62.435 63.260 -0.825 RESID 435 (S): H 8.578 8.578 8.015 0.563 RESID 436 (G): N 107.443 107.443 105.800 1.643 RESID 436 (G): CA 44.861 44.861 44.744 0.117 RESID 436 (G): H 7.620 7.620 7.513 0.107 RESID 437 (Q): N 116.895 116.895 116.089 0.806 RESID 437 (Q): HA 3.290 3.290 3.603 -0.313 RESID 437 (Q): CA 56.701 56.701 56.521 0.180 RESID 437 (Q): CB 26.745 26.745 25.793 0.952 RESID 437 (Q): H 7.798 7.798 7.780 0.018 RESID 438 (K): N 119.308 119.308 119.720 -0.412 RESID 438 (K): HA 4.142 4.142 3.634 0.508 RESID 438 (K): CA 55.043 55.043 55.694 -0.651 RESID 438 (K): CB 33.945 33.945 31.215 2.731 RESID 438 (K): H 7.522 7.522 7.285 0.237 RESID 439 (F): N 125.905 125.905 123.585 2.320 RESID 439 (F): HA 4.211 4.211 3.887 0.324 RESID 439 (F): CA 55.639 55.639 56.433 -0.794 RESID 439 (F): CB 38.929 38.929 37.056 1.873 RESID 439 (F): H 8.461 8.461 6.740 1.721 RESID 440 (N): N 120.787 120.787 122.373 -1.586 RESID 440 (N): CA 51.913 51.913 51.962 -0.049 RESID 440 (N): CB 40.803 40.803 40.718 0.085 RESID 440 (N): H 7.638 7.638 8.136 -0.498 RESID 441 (I): N 123.421 123.421 126.572 -3.151 RESID 441 (I): HA 4.171 4.171 4.326 -0.155 RESID 441 (I): CA 61.567 61.567 60.146 1.421 RESID 441 (I): CB 41.487 41.487 39.758 1.729 RESID 441 (I): H 9.550 9.550 8.666 0.884 RESID 442 (K): N 126.267 126.267 130.421 -4.154 RESID 442 (K): HA 4.462 4.462 4.398 0.064 RESID 442 (K): CA 56.383 56.383 54.871 1.512 RESID 442 (K): CB 32.987 32.987 32.425 0.562 RESID 442 (K): H 8.703 8.703 8.281 0.422 RESID 443 (L): N 125.194 125.194 127.881 -2.687 RESID 443 (L): HA 5.272 5.272 5.019 0.253 RESID 443 (L): CA 53.349 53.349 53.492 -0.143 RESID 443 (L): CB 44.704 44.704 44.177 0.527 RESID 443 (L): H 9.223 9.223 7.649 1.574 RESID 444 (L): N 122.753 122.753 125.272 -2.519 RESID 444 (L): HA 5.014 5.014 5.045 -0.031 RESID 444 (L): CA 53.918 53.918 53.344 0.574 RESID 444 (L): CB 43.624 43.624 46.843 -3.219 RESID 444 (L): H 8.420 8.420 7.899 0.521 RESID 445 (I): N 125.584 125.584 121.319 4.265 RESID 445 (I): CA 58.285 58.285 58.372 -0.087 RESID 445 (I): CB 41.036 41.036 41.783 -0.747 RESID 445 (I): H 9.010 9.010 7.883 1.127 RESID 446 (P): HA 4.919 4.919 4.854 0.065 RESID 446 (P): CA 64.033 64.033 62.275 1.758 RESID 446 (P): CB 31.947 31.947 31.762 0.186 RESID 447 (V): N 119.780 119.780 119.431 0.349 RESID 447 (V): HA 4.503 4.503 4.542 -0.039 RESID 447 (V): CA 60.342 60.342 59.617 0.725 RESID 447 (V): CB 35.266 35.266 34.882 0.384 RESID 447 (V): H 8.304 8.304 8.280 0.024 RESID 448 (A): N 125.178 125.178 122.527 2.651 RESID 448 (A): HA 3.975 3.975 4.135 -0.160 RESID 448 (A): CA 55.561 55.561 54.696 0.865 RESID 448 (A): CB 17.988 17.988 18.350 -0.362 RESID 448 (A): H 8.526 8.526 8.513 0.013 RESID 449 (E): N 114.625 114.625 117.682 -3.057 RESID 449 (E): HA 4.290 4.290 4.138 0.152 RESID 449 (E): CA 56.731 56.731 57.414 -0.683 RESID 449 (E): CB 29.260 29.260 29.866 -0.605 RESID 449 (E): H 8.402 8.402 8.630 -0.228 RESID 450 (G): N 109.432 109.432 106.139 3.293 RESID 450 (G): CA 45.837 45.837 44.789 1.048 RESID 450 (G): H 7.711 7.711 7.421 0.290 RESID 451 (M): N 121.382 121.382 120.071 1.311 RESID 451 (M): HA 5.076 5.076 5.088 -0.012 RESID 451 (M): CA 53.860 53.860 54.589 -0.729 RESID 451 (M): CB 35.942 35.942 37.420 -1.478 RESID 451 (M): H 8.355 8.355 7.889 0.466 RESID 452 (N): N 123.538 123.538 123.032 0.506 RESID 452 (N): HA 4.953 4.953 4.864 0.089 RESID 452 (N): CA 51.748 51.748 52.654 -0.906 RESID 452 (N): CB 40.642 40.642 39.159 1.483 RESID 452 (N): H 9.338 9.338 8.707 0.631 RESID 453 (E): N 125.978 125.978 123.787 2.191 RESID 453 (E): HA 5.344 5.344 4.210 1.134 RESID 453 (E): CA 55.273 55.273 56.438 -1.165 RESID 453 (E): CB 31.743 31.743 30.143 1.600 RESID 453 (E): H 8.168 8.168 8.414 -0.246 RESID 454 (I): N 126.776 126.776 124.689 2.087 RESID 454 (I): HA 4.566 4.566 4.332 0.234 RESID 454 (I): CA 60.048 60.048 60.125 -0.077 RESID 454 (I): CB 42.262 42.262 41.720 0.542 RESID 454 (I): H 9.000 9.000 7.474 1.526 RESID 455 (W): N 125.987 125.987 124.041 1.946 RESID 455 (W): HA 4.592 4.592 4.909 -0.317 RESID 455 (W): CA 53.790 53.790 56.027 -2.237 RESID 455 (W): CB 31.386 31.386 30.897 0.489 RESID 455 (W): H 9.278 9.278 8.329 0.949 RESID 456 (L): N 120.912 120.912 123.716 -2.804 RESID 456 (L): HA 5.362 5.362 5.034 0.328 RESID 456 (L): CA 53.216 53.216 53.909 -0.693 RESID 456 (L): CB 43.594 43.594 42.827 0.767 RESID 456 (L): H 9.534 9.534 8.183 1.351 RESID 457 (R): N 123.669 123.669 122.485 1.184 RESID 457 (R): HA 5.271 5.271 4.443 0.828 RESID 457 (R): CA 55.417 55.417 55.450 -0.033 RESID 457 (R): CB 33.262 33.262 32.055 1.207 RESID 457 (R): H 9.439 9.439 8.645 0.794 RESID 458 (C): N 125.273 125.273 124.075 1.198 RESID 458 (C): HA 4.698 4.698 4.770 -0.072 RESID 458 (C): CA 58.792 58.792 60.078 -1.286 RESID 458 (C): CB 30.403 30.403 28.550 1.853 RESID 458 (C): H 8.652 8.652 8.646 0.006 RESID 459 (D): N 119.661 119.661 124.500 -4.839 RESID 459 (D): HA 4.740 4.740 4.853 -0.113 RESID 459 (D): CA 56.228 56.228 54.763 1.465 RESID 459 (D): CB 43.585 43.585 42.631 0.954 RESID 459 (D): H 9.116 9.116 9.314 -0.198 RESID 460 (N): N 109.173 109.173 116.639 -7.466 RESID 460 (N): HA 4.372 4.372 5.038 -0.666 RESID 460 (N): CA 52.014 52.014 52.806 -0.792 RESID 460 (N): CB 40.811 40.811 41.428 -0.618 RESID 460 (N): H 7.054 7.054 7.790 -0.736 RESID 461 (E): N 119.220 119.220 120.737 -1.517 RESID 461 (E): CA 60.044 60.044 58.849 1.195 RESID 461 (E): CB 29.768 29.768 29.204 0.564 RESID 461 (E): H 8.937 8.937 8.514 0.423 RESID 462 (K): N 120.647 120.647 119.490 1.157 RESID 462 (K): HA 4.645 4.645 4.157 0.488 RESID 462 (K): CA 60.536 60.536 59.194 1.342 RESID 462 (K): CB 32.228 32.228 32.090 0.138 RESID 462 (K): H 8.033 8.033 8.036 -0.003 RESID 463 (Q): N 121.938 121.938 119.339 2.599 RESID 463 (Q): HA 4.400 4.400 3.884 0.516 RESID 463 (Q): CA 59.395 59.395 59.279 0.116 RESID 463 (Q): CB 32.214 32.214 27.843 4.371 RESID 463 (Q): H 8.372 8.372 8.073 0.299 RESID 464 (Y): N 117.422 117.422 121.368 -3.946 RESID 464 (Y): HA 4.616 4.616 4.052 0.564 RESID 464 (Y): CA 61.677 61.677 61.855 -0.178 RESID 464 (Y): CB 38.859 38.859 38.079 0.780 RESID 464 (Y): H 8.221 8.221 8.153 0.068 RESID 465 (A): N 120.655 120.655 118.811 1.844 RESID 465 (A): HA 3.715 3.715 3.914 -0.199 RESID 465 (A): CA 55.913 55.913 54.683 1.230 RESID 465 (A): CB 18.802 18.802 18.431 0.371 RESID 465 (A): H 8.637 8.637 7.978 0.659 RESID 466 (H): N 112.871 112.871 116.928 -4.057 RESID 466 (H): HA 4.141 4.141 4.805 -0.664 RESID 466 (H): CA 60.627 60.627 59.294 1.333 RESID 466 (H): CB 28.858 28.858 30.109 -1.251 RESID 466 (H): H 7.852 7.852 8.442 -0.590 RESID 467 (W): N 121.317 121.317 119.506 1.811 RESID 467 (W): HA 3.695 3.695 4.559 -0.864 RESID 467 (W): CA 62.342 62.342 60.399 1.943 RESID 467 (W): CB 27.505 27.505 29.247 -1.742 RESID 467 (W): H 8.668 8.668 7.932 0.736 RESID 468 (M): N 122.346 122.346 117.510 4.836 RESID 468 (M): HA 4.086 4.086 4.020 0.066 RESID 468 (M): CA 58.743 58.743 59.021 -0.278 RESID 468 (M): CB 31.402 31.402 31.462 -0.060 RESID 468 (M): H 9.790 9.790 8.273 1.517 RESID 469 (A): N 119.758 119.758 119.545 0.213 RESID 469 (A): HA 3.705 3.705 4.379 -0.674 RESID 469 (A): CA 56.129 56.129 53.492 2.637 RESID 469 (A): CB 20.405 20.405 18.081 2.324 RESID 469 (A): H 7.702 7.702 7.855 -0.153 RESID 470 (A): N 119.233 119.233 122.269 -3.036 RESID 470 (A): HA 3.546 3.546 4.027 -0.481 RESID 470 (A): CA 55.821 55.821 54.976 0.845 RESID 470 (A): CB 16.732 16.732 18.311 -1.579 RESID 470 (A): H 7.156 7.156 7.486 -0.330 RESID 471 (C): N 116.736 116.736 115.781 0.955 RESID 471 (C): HA 4.057 4.057 4.188 -0.131 RESID 471 (C): CA 64.571 64.571 62.783 1.788 RESID 471 (C): CB 27.393 27.393 26.324 1.069 RESID 471 (C): H 8.256 8.256 8.449 -0.193 RESID 472 (R): N 118.644 118.644 117.575 1.069 RESID 472 (R): HA 3.734 3.734 4.128 -0.394 RESID 472 (R): CA 60.204 60.204 58.442 1.762 RESID 472 (R): CB 30.317 30.317 29.985 0.332 RESID 472 (R): H 8.403 8.403 7.527 0.876 RESID 473 (L): N 121.877 121.877 122.037 -0.160 RESID 473 (L): HA 3.800 3.800 4.199 -0.399 RESID 473 (L): CA 59.855 59.855 58.134 1.721 RESID 473 (L): CB 40.420 40.420 40.642 -0.222 RESID 473 (L): H 7.916 7.916 8.363 -0.447 RESID 474 (A): N 122.765 122.765 121.440 1.325 RESID 474 (A): HA 4.480 4.480 3.908 0.572 RESID 474 (A): CA 55.261 55.261 55.154 0.107 RESID 474 (A): CB 19.875 19.875 17.618 2.257 RESID 474 (A): H 8.393 8.393 8.267 0.126 RESID 475 (S): N 113.613 113.613 113.241 0.372 RESID 475 (S): HA 4.782 4.782 4.274 0.508 RESID 475 (S): CA 61.090 61.090 61.187 -0.097 RESID 475 (S): CB 63.612 63.612 63.378 0.234 RESID 475 (S): H 8.150 8.150 7.732 0.418 RESID 476 (K): N 118.734 118.734 118.937 -0.203 RESID 476 (K): HA 4.553 4.553 4.354 0.199 RESID 476 (K): CA 55.144 55.144 56.242 -1.098 RESID 476 (K): CB 32.591 32.591 32.954 -0.363 RESID 476 (K): H 7.239 7.239 7.731 -0.492 RESID 477 (G): N 107.818 107.818 108.702 -0.884 RESID 477 (G): CA 45.986 45.986 45.573 0.413 RESID 477 (G): H 8.401 8.401 8.526 -0.125 RESID 478 (K): N 120.938 120.938 119.814 1.124 RESID 478 (K): HA 4.573 4.573 4.536 0.037 RESID 478 (K): CA 54.847 54.847 54.150 0.697 RESID 478 (K): CB 35.321 35.321 35.470 -0.149 RESID 478 (K): H 8.142 8.142 7.494 0.648 RESID 479 (T): N 108.076 108.076 114.304 -6.228 RESID 479 (T): HA 4.671 4.671 4.223 0.448 RESID 479 (T): CA 59.191 59.191 60.388 -1.197 RESID 479 (T): CB 72.228 72.228 70.044 2.184 RESID 479 (T): H 7.926 7.926 8.084 -0.158 RESID 480 (M): N 116.403 116.403 115.573 0.830 RESID 480 (M): HA 3.352 3.352 3.750 -0.398 RESID 480 (M): CA 57.947 57.947 56.307 1.640 RESID 480 (M): CB 33.920 33.920 30.295 3.625 RESID 480 (M): H 8.899 8.899 8.263 0.636 RESID 481 (A): N 117.786 117.786 120.789 -3.003 RESID 481 (A): HA 4.084 4.084 3.973 0.111 RESID 481 (A): CA 52.595 52.595 54.100 -1.505 RESID 481 (A): CB 19.062 19.062 19.124 -0.062 RESID 481 (A): H 7.645 7.645 8.138 -0.493 RESID 482 (D): N 120.348 120.348 115.818 4.530 RESID 482 (D): CB 44.616 44.616 39.194 5.422 RESID 482 (D): H 7.887 7.887 8.414 -0.527 RESID 483 (S): HA 4.223 4.223 4.061 0.162 RESID 483 (S): CA 61.455 61.455 61.530 -0.075 RESID 483 (S): CB 62.996 62.996 63.075 -0.079 RESID 484 (S): N 116.845 116.845 115.227 1.618 RESID 484 (S): HA 4.321 4.321 4.427 -0.106 RESID 484 (S): CA 60.584 60.584 59.739 0.845 RESID 484 (S): CB 64.314 64.314 63.077 1.237 RESID 484 (S): H 8.875 8.875 8.265 0.610 RESID 485 (Y): N 124.153 124.153 123.414 0.739 RESID 485 (Y): HA 3.880 3.880 4.133 -0.253 RESID 485 (Y): CA 63.314 63.314 61.361 1.953 RESID 485 (Y): CB 37.741 37.741 38.119 -0.378 RESID 485 (Y): H 8.018 8.018 8.296 -0.278 RESID 486 (N): N 115.339 115.339 117.058 -1.719 RESID 486 (N): HA 3.941 3.941 4.264 -0.323 RESID 486 (N): CA 56.706 56.706 55.825 0.881 RESID 486 (N): CB 38.056 38.056 38.329 -0.273 RESID 486 (N): H 8.665 8.665 7.969 0.696 RESID 487 (L): N 119.454 119.454 118.328 1.126 RESID 487 (L): HA 3.938 3.938 4.073 -0.135 RESID 487 (L): CA 57.670 57.670 57.792 -0.123 RESID 487 (L): CB 41.568 41.568 41.451 0.117 RESID 487 (L): H 7.105 7.105 8.339 -1.234 RESID 488 (E): N 121.189 121.189 117.045 4.144 RESID 488 (E): HA 4.030 4.030 3.985 0.045 RESID 488 (E): CA 59.035 59.035 58.751 0.284 RESID 488 (E): CB 29.085 29.085 29.976 -0.891 RESID 488 (E): H 8.053 8.053 7.351 0.702 RESID 489 (V): N 119.073 119.073 116.754 2.319 RESID 489 (V): HA 3.018 3.018 3.717 -0.699 RESID 489 (V): CA 67.322 67.322 65.345 1.977 RESID 489 (V): CB 31.659 31.659 31.581 0.078 RESID 489 (V): H 7.769 7.769 7.612 0.158 RESID 490 (Q): N 116.214 116.214 118.218 -2.004 RESID 490 (Q): HA 3.832 3.832 4.088 -0.256 RESID 490 (Q): CA 58.756 58.756 58.568 0.188 RESID 490 (Q): CB 28.112 28.112 28.112 -0.000 RESID 490 (Q): H 7.542 7.542 8.118 -0.576 RESID 491 (N): N 120.003 120.003 117.100 2.903 RESID 491 (N): HA 4.419 4.419 4.477 -0.058 RESID 491 (N): CA 56.160 56.160 55.672 0.488 RESID 491 (N): CB 38.060 38.060 38.467 -0.407 RESID 491 (N): H 8.582 8.582 7.439 1.143 RESID 492 (I): N 122.365 122.365 120.279 2.086 RESID 492 (I): CA 65.753 65.753 62.608 3.145 RESID 492 (I): CB 38.146 38.146 37.148 0.999 RESID 492 (I): H 8.186 8.186 7.373 0.813 RESID 493 (L): N 119.597 119.597 120.585 -0.988 RESID 493 (L): HA 4.005 4.005 3.872 0.133 RESID 493 (L): CA 58.859 58.859 59.099 -0.240 RESID 493 (L): CB 41.536 41.536 41.197 0.339 RESID 493 (L): H 8.224 8.224 7.872 0.352 RESID 494 (S): N 114.884 114.884 113.952 0.932 RESID 494 (S): HA 4.430 4.430 4.228 0.202 RESID 494 (S): CA 62.072 62.072 61.695 0.377 RESID 494 (S): CB 62.703 62.703 62.963 -0.260 RESID 494 (S): H 8.464 8.464 7.938 0.526 RESID 495 (F): N 123.047 123.047 119.056 3.991 RESID 495 (F): HA 4.377 4.377 4.385 -0.008 RESID 495 (F): CA 60.913 60.913 60.569 0.344 RESID 495 (F): CB 39.050 39.050 39.135 -0.085 RESID 495 (F): H 7.915 7.915 7.650 0.265 RESID 496 (L): N 119.311 119.311 119.938 -0.627 RESID 496 (L): HA 3.905 3.905 4.073 -0.168 RESID 496 (L): CA 57.601 57.601 58.210 -0.609 RESID 496 (L): CB 41.901 41.901 41.621 0.280 RESID 496 (L): H 8.386 8.386 8.918 -0.532 RESID 497 (K): N 117.550 117.550 117.606 -0.056 RESID 497 (K): HA 3.940 3.940 4.012 -0.072 RESID 497 (K): CA 58.275 58.275 58.545 -0.271 RESID 497 (K): CB 32.494 32.494 32.392 0.102 RESID 497 (K): H 7.670 7.670 8.030 -0.360 RESID 498 (M): N 116.106 116.106 116.359 -0.253 RESID 498 (M): HA 4.354 4.354 4.225 0.129 RESID 498 (M): CA 55.994 55.994 56.142 -0.148 RESID 498 (M): CB 32.772 32.772 32.402 0.370 RESID 498 (M): H 7.421 7.421 7.399 0.022 RESID 499 (Q): N 118.651 118.651 112.027 6.624 RESID 499 (Q): HA 4.184 4.184 4.062 0.122 RESID 499 (Q): CA 55.308 55.308 56.681 -1.373 RESID 499 (Q): H 7.617 7.617 7.680 -0.063 N HA C CA CB H RESID 366 (M): -1.603 -0.180 ----- -0.216 -0.423 0.086 RESID 367 (G): -1.272 ----- ----- -0.358 ----- -0.564 RESID 368 (D): 2.783 0.008 ----- 1.064 -0.895 0.487 RESID 369 (I): 4.762 -0.080 ----- 0.298 1.496 0.056 RESID 370 (T): 1.765 -0.245 ----- 1.933 -0.342 0.514 RESID 371 (S): -1.100 -0.138 ----- 0.289 0.837 -0.345 RESID 372 (I): 2.654 ----- ----- -3.193 3.567 -0.331 RESID 373 (P): ----- -0.172 ----- 1.617 0.979 ----- RESID 374 (E): -4.197 0.402 ----- -0.529 3.061 -0.191 RESID 375 (L): -3.765 -0.288 ----- -1.178 0.730 -0.208 RESID 376 (A): -3.235 0.545 ----- -0.102 -0.419 -0.282 RESID 377 (D): 3.194 -0.122 ----- 0.403 3.931 -0.351 RESID 378 (Y): 0.716 0.622 ----- 2.397 0.560 0.764 RESID 379 (I): 5.827 -0.432 ----- 0.168 -1.454 0.685 RESID 380 (K): 2.836 -0.086 ----- 1.244 -0.704 -0.914 RESID 381 (V): 3.490 0.045 ----- 1.757 -0.613 1.178 RESID 382 (F): 3.754 -0.237 ----- -0.249 3.039 1.293 RESID 383 (K): -1.091 ----- ----- 0.510 0.396 -0.533 RESID 384 (P): ----- ----- ----- 0.760 -0.259 ----- RESID 385 (K): -0.219 0.218 ----- -0.743 1.218 0.113 RESID 386 (K): 0.014 0.110 ----- -1.016 0.337 -0.775 RESID 387 (L): 0.972 -0.118 ----- -0.198 -0.596 0.390 RESID 388 (T): 2.519 -0.127 ----- 0.450 -0.018 -0.095 RESID 389 (L): 7.993 -0.479 ----- 0.245 -1.216 0.472 RESID 390 (K): 4.497 0.068 ----- -0.109 1.836 -0.517 RESID 391 (G): -2.910 ----- ----- -0.468 ----- -0.134 RESID 392 (Y): 1.631 0.276 ----- -0.254 2.664 -0.132 RESID 393 (K): -0.366 -0.161 ----- 0.564 -0.368 0.726 RESID 394 (Q): 2.885 0.195 ----- 1.369 1.816 0.342 RESID 395 (Y): 0.784 0.277 ----- 0.182 2.393 0.600 RESID 396 (W): -1.149 -0.726 ----- 2.958 0.560 0.511 RESID 397 (C): 1.693 ----- ----- -0.056 1.753 -0.157 RESID 398 (T): -5.529 0.350 ----- -2.396 0.712 1.157 RESID 399 (F): 1.702 0.439 ----- -1.151 1.683 0.653 RESID 400 (K): 0.930 -0.439 ----- 1.716 0.293 0.368 RESID 401 (D): 5.627 -0.203 ----- -0.108 -0.350 0.521 RESID 402 (T): -0.760 0.170 ----- -1.285 -0.968 -0.101 RESID 403 (S): 1.170 0.592 ----- 1.545 0.296 0.600 RESID 404 (I): 2.930 0.713 ----- 1.768 2.099 0.481 RESID 405 (S): 6.054 0.116 ----- 1.010 -0.614 0.609 RESID 406 (C): -0.823 0.232 ----- -0.562 0.487 0.421 RESID 407 (Y): -4.410 0.420 ----- -0.082 0.756 2.022 RESID 408 (K): -2.153 -0.095 ----- 1.576 -0.877 0.720 RESID 409 (S): -5.097 -0.134 ----- -0.114 0.293 -0.272 RESID 410 (K): 4.495 ----- ----- 2.398 0.751 -0.411 RESID 411 (E): -2.065 0.745 ----- -0.202 -1.061 0.624 RESID 412 (E): -0.247 0.155 ----- -2.522 0.980 -1.671 RESID 413 (S): -1.290 ----- ----- -1.010 -0.062 -1.267 RESID 414 (S): 1.321 -0.093 ----- 0.496 -0.273 -0.041 RESID 415 (G): 0.146 ----- ----- -0.804 ----- -0.502 RESID 416 (T): 3.550 ----- ----- ----- -1.211 0.517 RESID 417 (P): ----- 0.664 ----- 0.664 -0.211 ----- RESID 418 (A): 0.951 -0.042 ----- 0.778 -0.417 0.226 RESID 419 (H): -8.589 -0.051 ----- -1.596 2.006 -0.338 RESID 420 (Q): -1.589 0.632 ----- 0.672 2.307 0.468 RESID 421 (M): 1.662 -0.030 ----- 0.485 0.447 1.060 RESID 422 (N): 3.529 0.073 ----- 0.025 1.236 0.181 RESID 423 (L): 2.479 -0.118 ----- 1.341 0.128 0.656 RESID 424 (R): 5.815 0.442 ----- 2.495 -0.777 0.215 RESID 425 (G): 6.882 ----- ----- 0.350 ----- 0.615 RESID 426 (C): 0.609 0.386 ----- 1.283 -1.011 0.728 RESID 427 (E): -1.640 0.316 ----- -0.314 0.144 -0.201 RESID 428 (V): 0.099 0.396 ----- -0.081 -0.809 0.129 RESID 429 (T): -1.317 ----- ----- -0.865 1.861 0.859 RESID 430 (P): ----- -0.147 ----- 0.168 1.016 ----- RESID 431 (D): -1.517 -0.176 ----- 0.038 -1.206 -0.413 RESID 432 (V): -0.868 -0.053 ----- -0.162 -0.258 0.104 RESID 433 (N): -0.431 -0.334 ----- 0.795 0.511 0.231 RESID 434 (I): 3.768 -0.477 ----- 2.142 -0.182 0.163 RESID 435 (S): 3.201 ----- ----- 1.541 -0.825 0.563 RESID 436 (G): 1.643 ----- ----- 0.117 ----- 0.107 RESID 437 (Q): 0.806 -0.313 ----- 0.180 0.952 0.018 RESID 438 (K): -0.412 0.508 ----- -0.651 2.731 0.237 RESID 439 (F): 2.320 0.324 ----- -0.794 1.873 1.721 RESID 440 (N): -1.586 ----- ----- -0.049 0.085 -0.498 RESID 441 (I): -3.151 -0.155 ----- 1.421 1.729 0.884 RESID 442 (K): -4.154 0.064 ----- 1.512 0.562 0.422 RESID 443 (L): -2.687 0.253 ----- -0.143 0.527 1.574 RESID 444 (L): -2.519 -0.031 ----- 0.574 -3.219 0.521 RESID 445 (I): 4.265 ----- ----- -0.087 -0.747 1.127 RESID 446 (P): ----- 0.065 ----- 1.758 0.186 ----- RESID 447 (V): 0.349 -0.039 ----- 0.725 0.384 0.024 RESID 448 (A): 2.651 -0.160 ----- 0.865 -0.362 0.013 RESID 449 (E): -3.057 0.152 ----- -0.683 -0.605 -0.228 RESID 450 (G): 3.293 ----- ----- 1.048 ----- 0.290 RESID 451 (M): 1.311 -0.012 ----- -0.729 -1.478 0.466 RESID 452 (N): 0.506 0.089 ----- -0.906 1.483 0.631 RESID 453 (E): 2.191 1.134 ----- -1.165 1.600 -0.246 RESID 454 (I): 2.087 0.234 ----- -0.077 0.542 1.526 RESID 455 (W): 1.946 -0.317 ----- -2.237 0.489 0.949 RESID 456 (L): -2.804 0.328 ----- -0.693 0.767 1.351 RESID 457 (R): 1.184 0.828 ----- -0.033 1.207 0.794 RESID 458 (C): 1.198 -0.072 ----- -1.286 1.853 0.006 RESID 459 (D): -4.839 -0.113 ----- 1.465 0.954 -0.198 RESID 460 (N): -7.466 -0.666 ----- -0.792 -0.618 -0.736 RESID 461 (E): -1.517 ----- ----- 1.195 0.564 0.423 RESID 462 (K): 1.157 0.488 ----- 1.342 0.138 -0.003 RESID 463 (Q): 2.599 0.516 ----- 0.116 4.371 0.299 RESID 464 (Y): -3.946 0.564 ----- -0.178 0.780 0.068 RESID 465 (A): 1.844 -0.199 ----- 1.230 0.371 0.659 RESID 466 (H): -4.057 -0.664 ----- 1.333 -1.251 -0.590 RESID 467 (W): 1.811 -0.864 ----- 1.943 -1.742 0.736 RESID 468 (M): 4.836 0.066 ----- -0.278 -0.060 1.517 RESID 469 (A): 0.213 -0.674 ----- 2.637 2.324 -0.153 RESID 470 (A): -3.036 -0.481 ----- 0.845 -1.579 -0.330 RESID 471 (C): 0.955 -0.131 ----- 1.788 1.069 -0.193 RESID 472 (R): 1.069 -0.394 ----- 1.762 0.332 0.876 RESID 473 (L): -0.160 -0.399 ----- 1.721 -0.222 -0.447 RESID 474 (A): 1.325 0.572 ----- 0.107 2.257 0.126 RESID 475 (S): 0.372 0.508 ----- -0.097 0.234 0.418 RESID 476 (K): -0.203 0.199 ----- -1.098 -0.363 -0.492 RESID 477 (G): -0.884 ----- ----- 0.413 ----- -0.125 RESID 478 (K): 1.124 0.037 ----- 0.697 -0.149 0.648 RESID 479 (T): -6.228 0.448 ----- -1.197 2.184 -0.158 RESID 480 (M): 0.830 -0.398 ----- 1.640 3.625 0.636 RESID 481 (A): -3.003 0.111 ----- -1.505 -0.062 -0.493 RESID 482 (D): 4.530 ----- ----- ----- 5.422 -0.527 RESID 483 (S): ----- 0.162 ----- -0.075 -0.079 ----- RESID 484 (S): 1.618 -0.106 ----- 0.845 1.237 0.610 RESID 485 (Y): 0.739 -0.253 ----- 1.953 -0.378 -0.278 RESID 486 (N): -1.719 -0.323 ----- 0.881 -0.273 0.696 RESID 487 (L): 1.126 -0.135 ----- -0.123 0.117 -1.234 RESID 488 (E): 4.144 0.045 ----- 0.284 -0.891 0.702 RESID 489 (V): 2.319 -0.699 ----- 1.977 0.078 0.158 RESID 490 (Q): -2.004 -0.256 ----- 0.188 -0.000 -0.576 RESID 491 (N): 2.903 -0.058 ----- 0.488 -0.407 1.143 RESID 492 (I): 2.086 ----- ----- 3.145 0.999 0.813 RESID 493 (L): -0.988 0.133 ----- -0.240 0.339 0.352 RESID 494 (S): 0.932 0.202 ----- 0.377 -0.260 0.526 RESID 495 (F): 3.991 -0.008 ----- 0.344 -0.085 0.265 RESID 496 (L): -0.627 -0.168 ----- -0.609 0.280 -0.532 RESID 497 (K): -0.056 -0.072 ----- -0.271 0.102 -0.360 RESID 498 (M): -0.253 0.129 ----- -0.148 0.370 0.022 RESID 499 (Q): 6.624 0.122 ----- -1.373 ----- -0.063 DATA CS_STAT_INFO N RMS: 3.022 ppm Count: 128 Average Difference: -0.516 +/- 2.990 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 128 Average Difference: -0.029 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 133 Average Difference: -0.293 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.422 ppm Count: 127 Average Difference: -0.501 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 128 Average Difference: -0.221 +/- 0.621 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.126 -0.001 RESID 365 (H): CA 55.015 55.015 58.429 -3.414 RESID 365 (H): CB 31.929 31.929 28.866 3.063 RESID 366 (M): N 120.431 120.431 118.556 1.875 RESID 366 (M): HA 4.345 4.345 4.226 0.119 RESID 366 (M): CA 55.337 55.337 57.552 -2.215 RESID 366 (M): CB 32.668 32.668 33.211 -0.543 RESID 366 (M): H 8.373 8.373 8.196 0.177 RESID 367 (G): N 109.318 109.318 106.249 3.069 RESID 367 (G): CA 45.457 45.457 44.312 1.145 RESID 367 (G): H 8.224 8.224 7.891 0.333 RESID 368 (D): N 120.307 120.307 124.775 -4.468 RESID 368 (D): HA 4.600 4.600 4.503 0.097 RESID 368 (D): CA 54.513 54.513 54.256 0.257 RESID 368 (D): CB 41.326 41.326 41.140 0.186 RESID 368 (D): H 8.199 8.199 8.313 -0.114 RESID 369 (I): N 120.668 120.668 117.975 2.693 RESID 369 (I): HA 4.218 4.218 4.134 0.084 RESID 369 (I): CA 61.584 61.584 61.031 0.553 RESID 369 (I): CB 38.768 38.768 36.617 2.151 RESID 369 (I): H 8.138 8.138 8.350 -0.212 RESID 370 (T): N 117.564 117.564 114.212 3.352 RESID 370 (T): HA 4.322 4.322 3.984 0.338 RESID 370 (T): CA 62.332 62.332 64.263 -1.931 RESID 370 (T): CB 69.946 69.946 68.636 1.310 RESID 370 (T): H 8.230 8.230 8.033 0.197 RESID 371 (S): N 118.467 118.467 115.437 3.030 RESID 371 (S): HA 4.445 4.445 4.569 -0.124 RESID 371 (S): CA 58.274 58.274 57.802 0.472 RESID 371 (S): CB 63.996 63.996 65.431 -1.435 RESID 371 (S): H 8.158 8.158 8.339 -0.181 RESID 372 (I): N 123.959 123.959 123.090 0.869 RESID 372 (I): CA 58.716 58.716 60.981 -2.265 RESID 372 (I): CB 38.919 38.919 36.620 2.299 RESID 372 (I): H 8.112 8.112 7.807 0.305 RESID 373 (P): HA 4.352 4.352 4.618 -0.266 RESID 373 (P): CA 63.181 63.181 61.999 1.182 RESID 373 (P): CB 31.707 31.707 31.729 -0.022 RESID 374 (E): N 119.349 119.349 124.704 -5.355 RESID 374 (E): HA 4.787 4.787 4.336 0.451 RESID 374 (E): CA 55.317 55.317 55.988 -0.671 RESID 374 (E): CB 33.591 33.591 30.350 3.241 RESID 374 (E): H 8.017 8.017 8.471 -0.454 RESID 375 (L): N 122.288 122.288 126.321 -4.033 RESID 375 (L): HA 4.478 4.478 4.715 -0.237 RESID 375 (L): CA 53.930 53.930 55.303 -1.373 RESID 375 (L): CB 44.656 44.656 43.625 1.031 RESID 375 (L): H 8.036 8.036 8.042 -0.006 RESID 376 (A): N 125.461 125.461 128.575 -3.114 RESID 376 (A): HA 5.246 5.246 5.050 0.196 RESID 376 (A): CA 51.745 51.745 51.410 0.335 RESID 376 (A): CB 21.586 21.586 22.401 -0.815 RESID 376 (A): H 8.181 8.181 8.179 0.002 RESID 377 (D): N 122.242 122.242 119.896 2.346 RESID 377 (D): HA 4.319 4.319 4.916 -0.597 RESID 377 (D): CA 53.752 53.752 54.245 -0.493 RESID 377 (D): CB 46.639 46.639 44.766 1.873 RESID 377 (D): H 8.326 8.326 8.551 -0.225 RESID 378 (Y): N 118.961 118.961 118.577 0.384 RESID 378 (Y): HA 5.391 5.391 5.059 0.332 RESID 378 (Y): CA 59.581 59.581 55.897 3.684 RESID 378 (Y): CB 39.023 39.023 39.237 -0.214 RESID 378 (Y): H 8.869 8.869 7.728 1.141 RESID 379 (I): N 125.214 125.214 118.416 6.798 RESID 379 (I): HA 4.330 4.330 4.594 -0.264 RESID 379 (I): CA 58.732 58.732 58.981 -0.249 RESID 379 (I): CB 40.976 40.976 41.268 -0.292 RESID 379 (I): H 8.608 8.608 7.798 0.810 RESID 380 (K): N 122.917 122.917 119.243 3.674 RESID 380 (K): HA 5.112 5.112 5.241 -0.129 RESID 380 (K): CA 55.836 55.836 53.797 2.039 RESID 380 (K): CB 35.025 35.025 34.303 0.722 RESID 380 (K): H 7.424 7.424 8.268 -0.844 RESID 381 (V): N 122.839 122.839 118.966 3.873 RESID 381 (V): HA 5.263 5.263 5.015 0.248 RESID 381 (V): CA 61.516 61.516 59.724 1.792 RESID 381 (V): CB 35.148 35.148 35.335 -0.187 RESID 381 (V): H 9.223 9.223 7.734 1.488 RESID 382 (F): N 129.509 129.509 126.235 3.274 RESID 382 (F): HA 4.843 4.843 4.922 -0.079 RESID 382 (F): CA 55.505 55.505 57.147 -1.642 RESID 382 (F): CB 42.862 42.862 40.271 2.591 RESID 382 (F): H 9.451 9.451 8.180 1.271 RESID 383 (K): N 126.417 126.417 126.765 -0.348 RESID 383 (K): CA 52.841 52.841 52.248 0.593 RESID 383 (K): CB 33.219 33.219 32.993 0.226 RESID 383 (K): H 7.582 7.582 7.803 -0.221 RESID 384 (P): CA 63.697 63.697 62.753 0.944 RESID 384 (P): CB 31.969 31.969 32.141 -0.172 RESID 385 (K): N 118.026 118.026 117.592 0.434 RESID 385 (K): HA 4.215 4.215 3.878 0.337 RESID 385 (K): CA 56.345 56.345 56.730 -0.385 RESID 385 (K): CB 33.033 33.033 31.588 1.445 RESID 385 (K): H 8.138 8.138 8.187 -0.049 RESID 386 (K): N 120.816 120.816 121.813 -0.997 RESID 386 (K): HA 4.186 4.186 3.986 0.200 RESID 386 (K): CA 56.862 56.862 58.265 -1.403 RESID 386 (K): CB 32.827 32.827 32.437 0.390 RESID 386 (K): H 7.727 7.727 8.528 -0.801 RESID 387 (L): N 121.214 121.214 117.723 3.491 RESID 387 (L): HA 4.168 4.168 4.469 -0.301 RESID 387 (L): CA 56.508 56.508 56.623 -0.115 RESID 387 (L): CB 41.642 41.642 42.329 -0.687 RESID 387 (L): H 8.241 8.241 7.697 0.544 RESID 388 (T): N 112.798 112.798 111.949 0.849 RESID 388 (T): HA 4.313 4.313 4.315 -0.002 RESID 388 (T): CA 61.795 61.795 62.410 -0.615 RESID 388 (T): CB 69.875 69.875 69.137 0.738 RESID 388 (T): H 7.700 7.700 7.916 -0.216 RESID 389 (L): N 124.091 124.091 126.110 -2.019 RESID 389 (L): HA 4.354 4.354 4.845 -0.491 RESID 389 (L): CA 55.533 55.533 53.252 2.281 RESID 389 (L): CB 42.298 42.298 43.462 -1.164 RESID 389 (L): H 8.260 8.260 7.883 0.377 RESID 390 (K): N 121.153 121.153 120.432 0.721 RESID 390 (K): HA 4.320 4.320 4.083 0.237 RESID 390 (K): CA 56.211 56.211 58.722 -2.511 RESID 390 (K): CB 33.675 33.675 32.135 1.540 RESID 390 (K): H 8.202 8.202 8.547 -0.345 RESID 391 (G): N 107.270 107.270 105.453 1.817 RESID 391 (G): CA 44.875 44.875 45.403 -0.528 RESID 391 (G): H 7.876 7.876 8.079 -0.203 RESID 392 (Y): N 118.471 118.471 127.041 -8.570 RESID 392 (Y): HA 4.446 4.446 4.514 -0.068 RESID 392 (Y): CA 59.047 59.047 60.000 -0.953 RESID 392 (Y): CB 39.825 39.825 37.007 2.818 RESID 392 (Y): H 8.183 8.183 8.379 -0.196 RESID 393 (K): N 122.833 122.833 123.885 -1.052 RESID 393 (K): HA 4.515 4.515 4.705 -0.190 RESID 393 (K): CA 55.174 55.174 54.907 0.267 RESID 393 (K): CB 35.720 35.720 34.486 1.234 RESID 393 (K): H 8.731 8.731 7.806 0.925 RESID 394 (Q): N 124.759 124.759 118.640 6.119 RESID 394 (Q): HA 4.678 4.678 4.987 -0.309 RESID 394 (Q): CA 56.607 56.607 55.105 1.502 RESID 394 (Q): CB 31.048 31.048 30.907 0.141 RESID 394 (Q): H 8.776 8.776 8.457 0.320 RESID 395 (Y): N 125.112 125.112 122.880 2.232 RESID 395 (Y): HA 5.074 5.074 5.202 -0.128 RESID 395 (Y): CA 57.164 57.164 55.584 1.580 RESID 395 (Y): CB 42.672 42.672 41.041 1.631 RESID 395 (Y): H 8.774 8.774 8.375 0.399 RESID 396 (W): N 122.638 122.638 121.088 1.550 RESID 396 (W): HA 4.682 4.682 5.390 -0.708 RESID 396 (W): CA 57.218 57.218 54.263 2.955 RESID 396 (W): CB 29.504 29.504 31.474 -1.970 RESID 396 (W): H 8.975 8.975 8.176 0.799 RESID 397 (C): N 127.146 127.146 122.211 4.935 RESID 397 (C): CA 57.367 57.367 56.488 0.879 RESID 397 (C): CB 31.706 31.706 30.401 1.304 RESID 397 (C): H 8.804 8.804 8.610 0.194 RESID 398 (T): N 110.578 110.578 116.729 -6.151 RESID 398 (T): HA 5.358 5.358 5.078 0.280 RESID 398 (T): CA 58.704 58.704 61.315 -2.611 RESID 398 (T): CB 71.833 71.833 71.026 0.807 RESID 398 (T): H 9.090 9.090 7.840 1.250 RESID 399 (F): N 127.322 127.322 123.365 3.957 RESID 399 (F): HA 4.953 4.953 4.510 0.443 RESID 399 (F): CA 56.246 56.246 57.984 -1.738 RESID 399 (F): CB 42.185 42.185 39.557 2.627 RESID 399 (F): H 8.846 8.846 8.294 0.552 RESID 400 (K): N 125.391 125.391 124.531 0.860 RESID 400 (K): HA 4.527 4.527 4.654 -0.127 RESID 400 (K): CA 55.977 55.977 54.796 1.181 RESID 400 (K): CB 35.915 35.915 36.108 -0.193 RESID 400 (K): H 8.252 8.252 7.856 0.396 RESID 401 (D): N 125.083 125.083 123.617 1.466 RESID 401 (D): HA 4.078 4.078 4.272 -0.194 RESID 401 (D): CA 57.483 57.483 56.755 0.728 RESID 401 (D): CB 39.521 39.521 40.266 -0.745 RESID 401 (D): H 9.408 9.408 8.855 0.553 RESID 402 (T): N 112.024 112.024 117.291 -5.267 RESID 402 (T): HA 4.767 4.767 4.326 0.441 RESID 402 (T): CA 60.811 60.811 62.399 -1.588 RESID 402 (T): CB 68.823 68.823 69.121 -0.298 RESID 402 (T): H 8.224 8.224 8.349 -0.125 RESID 403 (S): N 116.142 116.142 114.576 1.566 RESID 403 (S): HA 5.428 5.428 4.707 0.721 RESID 403 (S): CA 58.297 58.297 56.183 2.114 RESID 403 (S): CB 66.409 66.409 66.183 0.226 RESID 403 (S): H 8.197 8.197 7.580 0.617 RESID 404 (I): N 122.292 122.292 120.422 1.870 RESID 404 (I): HA 4.929 4.929 4.305 0.624 RESID 404 (I): CA 59.804 59.804 58.287 1.517 RESID 404 (I): CB 41.420 41.420 39.296 2.124 RESID 404 (I): H 8.411 8.411 8.491 -0.080 RESID 405 (S): N 122.244 122.244 115.342 6.902 RESID 405 (S): HA 4.966 4.966 4.482 0.484 RESID 405 (S): CA 57.735 57.735 56.413 1.322 RESID 405 (S): CB 65.388 65.388 65.525 -0.137 RESID 405 (S): H 8.752 8.752 8.021 0.731 RESID 406 (C): N 120.004 120.004 121.789 -1.785 RESID 406 (C): HA 4.967 4.967 4.302 0.665 RESID 406 (C): CA 57.058 57.058 57.158 -0.100 RESID 406 (C): CB 29.440 29.440 28.646 0.794 RESID 406 (C): H 8.470 8.470 7.900 0.570 RESID 407 (Y): N 122.704 122.704 125.483 -2.779 RESID 407 (Y): HA 5.023 5.023 4.898 0.125 RESID 407 (Y): CA 56.983 56.983 55.463 1.520 RESID 407 (Y): CB 41.574 41.574 40.285 1.289 RESID 407 (Y): H 10.013 10.013 7.320 2.693 RESID 408 (K): N 121.897 121.897 122.442 -0.545 RESID 408 (K): HA 4.346 4.346 4.598 -0.252 RESID 408 (K): CA 60.019 60.019 58.352 1.667 RESID 408 (K): CB 32.712 32.712 33.553 -0.841 RESID 408 (K): H 9.734 9.734 8.930 0.804 RESID 409 (S): N 106.720 106.720 113.662 -6.942 RESID 409 (S): HA 4.776 4.776 4.761 0.015 RESID 409 (S): CA 57.180 57.180 56.713 0.467 RESID 409 (S): CB 65.870 65.870 65.401 0.469 RESID 409 (S): H 7.518 7.518 7.983 -0.465 RESID 410 (K): N 122.302 122.302 121.591 0.711 RESID 410 (K): CA 59.234 59.234 58.251 0.983 RESID 410 (K): CB 32.299 32.299 32.100 0.199 RESID 410 (K): H 8.195 8.195 8.592 -0.397 RESID 411 (E): N 118.983 118.983 119.206 -0.223 RESID 411 (E): HA 4.782 4.782 4.044 0.738 RESID 411 (E): CA 59.535 59.535 58.523 1.012 RESID 411 (E): CB 28.688 28.688 29.785 -1.097 RESID 411 (E): H 8.752 8.752 8.082 0.670 RESID 412 (E): N 118.384 118.384 115.738 2.646 RESID 412 (E): HA 4.493 4.493 4.069 0.424 RESID 412 (E): CA 55.789 55.789 56.899 -1.110 RESID 412 (E): CB 30.005 30.005 28.904 1.101 RESID 412 (E): H 7.234 7.234 8.020 -0.786 RESID 413 (S): N 114.767 114.767 112.611 2.156 RESID 413 (S): CA 59.764 59.764 60.527 -0.763 RESID 413 (S): CB 62.965 62.965 63.375 -0.410 RESID 413 (S): H 7.382 7.382 7.895 -0.513 RESID 414 (S): N 114.496 114.496 113.555 0.941 RESID 414 (S): HA 4.560 4.560 4.529 0.031 RESID 414 (S): CA 58.574 58.574 58.528 0.046 RESID 414 (S): CB 63.829 63.829 63.748 0.081 RESID 414 (S): H 7.682 7.682 8.107 -0.425 RESID 415 (G): N 111.107 111.107 111.954 -0.847 RESID 415 (G): CA 44.233 44.233 44.285 -0.052 RESID 415 (G): H 7.918 7.918 7.943 -0.025 RESID 416 (T): N 120.214 120.214 119.195 1.019 RESID 416 (T): CB 70.035 70.035 69.980 0.055 RESID 416 (T): H 8.622 8.622 7.762 0.860 RESID 417 (P): HA 4.475 4.475 4.305 0.170 RESID 417 (P): CA 63.045 63.045 63.244 -0.199 RESID 417 (P): CB 31.578 31.578 31.714 -0.136 RESID 418 (A): N 125.591 125.591 126.745 -1.154 RESID 418 (A): HA 3.956 3.956 4.004 -0.048 RESID 418 (A): CA 54.535 54.535 54.081 0.453 RESID 418 (A): CB 18.907 18.907 19.367 -0.460 RESID 418 (A): H 8.288 8.288 8.303 -0.015 RESID 419 (H): N 108.119 108.119 115.327 -7.208 RESID 419 (H): HA 4.622 4.622 4.651 -0.029 RESID 419 (H): CA 54.580 54.580 56.299 -1.719 RESID 419 (H): CB 34.219 34.219 32.688 1.531 RESID 419 (H): H 7.072 7.072 7.703 -0.631 RESID 420 (Q): N 123.083 123.083 122.200 0.883 RESID 420 (Q): HA 5.155 5.155 4.494 0.661 RESID 420 (Q): CA 55.504 55.504 55.044 0.460 RESID 420 (Q): CB 32.490 32.490 30.062 2.428 RESID 420 (Q): H 8.669 8.669 7.883 0.786 RESID 421 (M): N 122.330 122.330 121.982 0.348 RESID 421 (M): HA 4.621 4.621 4.554 0.067 RESID 421 (M): CA 54.892 54.892 54.617 0.275 RESID 421 (M): CB 35.650 35.650 36.878 -1.228 RESID 421 (M): H 8.995 8.995 8.043 0.952 RESID 422 (N): N 123.220 123.220 120.408 2.812 RESID 422 (N): HA 4.948 4.948 4.799 0.149 RESID 422 (N): CA 52.631 52.631 52.520 0.111 RESID 422 (N): CB 38.739 38.739 37.124 1.615 RESID 422 (N): H 8.728 8.728 8.444 0.284 RESID 423 (L): N 126.072 126.072 122.024 4.048 RESID 423 (L): HA 4.116 4.116 4.245 -0.129 RESID 423 (L): CA 56.613 56.613 55.514 1.099 RESID 423 (L): CB 42.457 42.457 41.722 0.735 RESID 423 (L): H 8.942 8.942 8.248 0.694 RESID 424 (R): N 121.977 121.977 119.770 2.207 RESID 424 (R): HA 4.372 4.372 4.091 0.281 RESID 424 (R): CA 59.034 59.034 57.008 2.026 RESID 424 (R): CB 29.610 29.610 30.023 -0.413 RESID 424 (R): H 8.000 8.000 8.143 -0.143 RESID 425 (G): N 114.852 114.852 112.327 2.525 RESID 425 (G): CA 45.810 45.810 44.766 1.044 RESID 425 (G): H 9.033 9.033 8.756 0.277 RESID 426 (C): N 117.102 117.102 117.812 -0.710 RESID 426 (C): HA 4.899 4.899 4.499 0.400 RESID 426 (C): CA 57.760 57.760 57.721 0.039 RESID 426 (C): CB 28.824 28.824 28.833 -0.009 RESID 426 (C): H 8.248 8.248 7.843 0.405 RESID 427 (E): N 119.501 119.501 120.764 -1.263 RESID 427 (E): HA 4.777 4.777 4.502 0.275 RESID 427 (E): CA 55.391 55.391 55.944 -0.553 RESID 427 (E): CB 31.938 31.938 31.638 0.300 RESID 427 (E): H 8.449 8.449 8.528 -0.079 RESID 428 (V): N 125.286 125.286 121.868 3.418 RESID 428 (V): HA 4.890 4.890 4.429 0.461 RESID 428 (V): CA 60.752 60.752 60.909 -0.157 RESID 428 (V): CB 33.975 33.975 33.939 0.036 RESID 428 (V): H 8.624 8.624 8.390 0.234 RESID 429 (T): N 124.132 124.132 123.745 0.387 RESID 429 (T): CA 59.338 59.338 60.525 -1.187 RESID 429 (T): CB 72.021 72.021 70.573 1.448 RESID 429 (T): H 9.247 9.247 8.346 0.901 RESID 430 (P): HA 4.649 4.649 4.748 -0.099 RESID 430 (P): CA 62.738 62.738 62.402 0.336 RESID 430 (P): CB 33.568 33.568 32.695 0.873 RESID 431 (D): N 122.066 122.066 121.830 0.236 RESID 431 (D): HA 4.647 4.647 4.940 -0.293 RESID 431 (D): CA 54.669 54.669 54.398 0.271 RESID 431 (D): CB 42.105 42.105 43.611 -1.506 RESID 431 (D): H 8.250 8.250 8.490 -0.240 RESID 432 (V): N 121.874 121.874 122.089 -0.215 RESID 432 (V): HA 4.499 4.499 4.764 -0.265 RESID 432 (V): CA 60.088 60.088 59.829 0.259 RESID 432 (V): CB 35.032 35.032 35.054 -0.022 RESID 432 (V): H 8.305 8.305 8.098 0.207 RESID 433 (N): N 124.366 124.366 126.251 -1.885 RESID 433 (N): HA 4.682 4.682 5.016 -0.334 RESID 433 (N): CA 52.761 52.761 52.170 0.591 RESID 433 (N): CB 40.279 40.279 39.736 0.542 RESID 433 (N): H 8.637 8.637 8.557 0.080 RESID 434 (I): N 126.786 126.786 124.177 2.609 RESID 434 (I): HA 3.371 3.371 3.810 -0.439 RESID 434 (I): CA 64.518 64.518 62.633 1.885 RESID 434 (I): CB 37.175 37.175 38.095 -0.920 RESID 434 (I): H 8.943 8.943 8.771 0.172 RESID 435 (S): N 118.305 118.305 115.824 2.481 RESID 435 (S): CA 61.633 61.633 60.463 1.170 RESID 435 (S): CB 62.435 62.435 63.172 -0.737 RESID 435 (S): H 8.578 8.578 8.237 0.341 RESID 436 (G): N 107.443 107.443 105.456 1.987 RESID 436 (G): CA 44.861 44.861 44.810 0.051 RESID 436 (G): H 7.620 7.620 7.686 -0.066 RESID 437 (Q): N 116.895 116.895 116.833 0.062 RESID 437 (Q): HA 3.290 3.290 3.910 -0.620 RESID 437 (Q): CA 56.701 56.701 56.715 -0.014 RESID 437 (Q): CB 26.745 26.745 25.867 0.878 RESID 437 (Q): H 7.798 7.798 7.841 -0.043 RESID 438 (K): N 119.308 119.308 120.639 -1.331 RESID 438 (K): HA 4.142 4.142 4.484 -0.342 RESID 438 (K): CA 55.043 55.043 55.662 -0.619 RESID 438 (K): CB 33.945 33.945 32.396 1.549 RESID 438 (K): H 7.522 7.522 7.656 -0.134 RESID 439 (F): N 125.905 125.905 124.402 1.503 RESID 439 (F): HA 4.211 4.211 4.459 -0.248 RESID 439 (F): CA 55.639 55.639 57.387 -1.748 RESID 439 (F): CB 38.929 38.929 38.376 0.553 RESID 439 (F): H 8.461 8.461 8.473 -0.012 RESID 440 (N): N 120.787 120.787 122.870 -2.083 RESID 440 (N): CA 51.913 51.913 52.122 -0.209 RESID 440 (N): CB 40.803 40.803 40.218 0.585 RESID 440 (N): H 7.638 7.638 8.052 -0.414 RESID 441 (I): N 123.421 123.421 122.803 0.618 RESID 441 (I): HA 4.171 4.171 4.152 0.019 RESID 441 (I): CA 61.567 61.567 59.907 1.660 RESID 441 (I): CB 41.487 41.487 36.173 5.314 RESID 441 (I): H 9.550 9.550 7.833 1.717 RESID 442 (K): N 126.267 126.267 129.433 -3.166 RESID 442 (K): HA 4.462 4.462 4.066 0.396 RESID 442 (K): CA 56.383 56.383 54.797 1.585 RESID 442 (K): CB 32.987 32.987 31.728 1.259 RESID 442 (K): H 8.703 8.703 8.087 0.616 RESID 443 (L): N 125.194 125.194 127.010 -1.816 RESID 443 (L): HA 5.272 5.272 4.404 0.868 RESID 443 (L): CA 53.349 53.349 53.643 -0.294 RESID 443 (L): CB 44.704 44.704 42.194 2.510 RESID 443 (L): H 9.223 9.223 7.794 1.429 RESID 444 (L): N 122.753 122.753 127.200 -4.447 RESID 444 (L): HA 5.014 5.014 5.126 -0.112 RESID 444 (L): CA 53.918 53.918 53.213 0.705 RESID 444 (L): CB 43.624 43.624 46.594 -2.970 RESID 444 (L): H 8.420 8.420 7.732 0.688 RESID 445 (I): N 125.584 125.584 122.130 3.454 RESID 445 (I): CA 58.285 58.285 58.450 -0.165 RESID 445 (I): CB 41.036 41.036 41.887 -0.851 RESID 445 (I): H 9.010 9.010 7.893 1.117 RESID 446 (P): HA 4.919 4.919 4.845 0.074 RESID 446 (P): CA 64.033 64.033 62.440 1.593 RESID 446 (P): CB 31.947 31.947 31.693 0.254 RESID 447 (V): N 119.780 119.780 119.821 -0.041 RESID 447 (V): HA 4.503 4.503 4.546 -0.043 RESID 447 (V): CA 60.342 60.342 59.578 0.764 RESID 447 (V): CB 35.266 35.266 34.508 0.758 RESID 447 (V): H 8.304 8.304 8.328 -0.024 RESID 448 (A): N 125.178 125.178 121.836 3.342 RESID 448 (A): HA 3.975 3.975 4.193 -0.218 RESID 448 (A): CA 55.561 55.561 54.588 0.973 RESID 448 (A): CB 17.988 17.988 18.387 -0.399 RESID 448 (A): H 8.526 8.526 8.469 0.057 RESID 449 (E): N 114.625 114.625 118.428 -3.803 RESID 449 (E): HA 4.290 4.290 4.137 0.153 RESID 449 (E): CA 56.731 56.731 57.376 -0.645 RESID 449 (E): CB 29.260 29.260 29.926 -0.666 RESID 449 (E): H 8.402 8.402 8.738 -0.336 RESID 450 (G): N 109.432 109.432 106.218 3.214 RESID 450 (G): CA 45.837 45.837 44.840 0.997 RESID 450 (G): H 7.711 7.711 7.819 -0.108 RESID 451 (M): N 121.382 121.382 120.383 0.999 RESID 451 (M): HA 5.076 5.076 4.985 0.091 RESID 451 (M): CA 53.860 53.860 54.604 -0.744 RESID 451 (M): CB 35.942 35.942 37.517 -1.575 RESID 451 (M): H 8.355 8.355 8.008 0.347 RESID 452 (N): N 123.538 123.538 123.366 0.172 RESID 452 (N): HA 4.953 4.953 4.866 0.087 RESID 452 (N): CA 51.748 51.748 52.741 -0.993 RESID 452 (N): CB 40.642 40.642 38.966 1.676 RESID 452 (N): H 9.338 9.338 8.888 0.450 RESID 453 (E): N 125.978 125.978 123.939 2.039 RESID 453 (E): HA 5.344 5.344 4.214 1.130 RESID 453 (E): CA 55.273 55.273 56.367 -1.094 RESID 453 (E): CB 31.743 31.743 30.000 1.743 RESID 453 (E): H 8.168 8.168 8.229 -0.061 RESID 454 (I): N 126.776 126.776 124.882 1.894 RESID 454 (I): HA 4.566 4.566 4.380 0.186 RESID 454 (I): CA 60.048 60.048 59.753 0.295 RESID 454 (I): CB 42.262 42.262 42.000 0.262 RESID 454 (I): H 9.000 9.000 7.551 1.449 RESID 455 (W): N 125.987 125.987 122.476 3.511 RESID 455 (W): HA 4.592 4.592 4.929 -0.337 RESID 455 (W): CA 53.790 53.790 55.835 -2.045 RESID 455 (W): CB 31.386 31.386 30.875 0.511 RESID 455 (W): H 9.278 9.278 8.282 0.996 RESID 456 (L): N 120.912 120.912 121.774 -0.862 RESID 456 (L): HA 5.362 5.362 5.135 0.227 RESID 456 (L): CA 53.216 53.216 53.567 -0.351 RESID 456 (L): CB 43.594 43.594 42.469 1.125 RESID 456 (L): H 9.534 9.534 8.016 1.518 RESID 457 (R): N 123.669 123.669 123.721 -0.052 RESID 457 (R): HA 5.271 5.271 4.889 0.382 RESID 457 (R): CA 55.417 55.417 55.942 -0.525 RESID 457 (R): CB 33.262 33.262 32.801 0.461 RESID 457 (R): H 9.439 9.439 8.754 0.685 RESID 458 (C): N 125.273 125.273 119.042 6.231 RESID 458 (C): HA 4.698 4.698 4.615 0.083 RESID 458 (C): CA 58.792 58.792 57.386 1.406 RESID 458 (C): CB 30.403 30.403 31.476 -1.073 RESID 458 (C): H 8.652 8.652 8.108 0.544 RESID 459 (D): N 119.661 119.661 118.132 1.529 RESID 459 (D): HA 4.740 4.740 3.733 1.007 RESID 459 (D): CA 56.228 56.228 53.517 2.711 RESID 459 (D): CB 43.585 43.585 42.360 1.225 RESID 459 (D): H 9.116 9.116 8.046 1.070 RESID 460 (N): N 109.173 109.173 117.127 -7.954 RESID 460 (N): HA 4.372 4.372 4.844 -0.472 RESID 460 (N): CA 52.014 52.014 52.489 -0.475 RESID 460 (N): CB 40.811 40.811 40.628 0.183 RESID 460 (N): H 7.054 7.054 7.169 -0.115 RESID 461 (E): N 119.220 119.220 124.339 -5.119 RESID 461 (E): CA 60.044 60.044 60.532 -0.488 RESID 461 (E): CB 29.768 29.768 29.439 0.329 RESID 461 (E): H 8.937 8.937 9.246 -0.309 RESID 462 (K): N 120.647 120.647 118.116 2.531 RESID 462 (K): HA 4.645 4.645 3.913 0.732 RESID 462 (K): CA 60.536 60.536 59.191 1.345 RESID 462 (K): CB 32.228 32.228 31.895 0.333 RESID 462 (K): H 8.033 8.033 8.335 -0.302 RESID 463 (Q): N 121.938 121.938 119.335 2.603 RESID 463 (Q): HA 4.400 4.400 4.416 -0.016 RESID 463 (Q): CA 59.395 59.395 58.754 0.641 RESID 463 (Q): CB 32.214 32.214 28.419 3.795 RESID 463 (Q): H 8.372 8.372 7.903 0.469 RESID 464 (Y): N 117.422 117.422 120.516 -3.094 RESID 464 (Y): HA 4.616 4.616 4.212 0.404 RESID 464 (Y): CA 61.677 61.677 61.413 0.264 RESID 464 (Y): CB 38.859 38.859 38.306 0.553 RESID 464 (Y): H 8.221 8.221 7.943 0.278 RESID 465 (A): N 120.655 120.655 119.322 1.333 RESID 465 (A): HA 3.715 3.715 4.045 -0.330 RESID 465 (A): CA 55.913 55.913 53.962 1.952 RESID 465 (A): CB 18.802 18.802 18.334 0.468 RESID 465 (A): H 8.637 8.637 7.753 0.884 RESID 466 (H): N 112.871 112.871 119.705 -6.834 RESID 466 (H): HA 4.141 4.141 4.351 -0.210 RESID 466 (H): CA 60.627 60.627 60.031 0.596 RESID 466 (H): CB 28.858 28.858 29.958 -1.100 RESID 466 (H): H 7.852 7.852 7.789 0.063 RESID 467 (W): N 121.317 121.317 118.229 3.088 RESID 467 (W): HA 3.695 3.695 4.626 -0.931 RESID 467 (W): CA 62.342 62.342 60.526 1.815 RESID 467 (W): CB 27.505 27.505 29.301 -1.796 RESID 467 (W): H 8.668 8.668 7.953 0.715 RESID 468 (M): N 122.346 122.346 119.430 2.916 RESID 468 (M): HA 4.086 4.086 3.982 0.104 RESID 468 (M): CA 58.743 58.743 58.544 0.199 RESID 468 (M): CB 31.402 31.402 31.227 0.175 RESID 468 (M): H 9.790 9.790 8.048 1.742 RESID 469 (A): N 119.758 119.758 121.236 -1.478 RESID 469 (A): HA 3.705 3.705 3.856 -0.151 RESID 469 (A): CA 56.129 56.129 55.399 0.730 RESID 469 (A): CB 20.405 20.405 17.845 2.560 RESID 469 (A): H 7.702 7.702 7.550 0.152 RESID 470 (A): N 119.233 119.233 121.685 -2.452 RESID 470 (A): HA 3.546 3.546 3.733 -0.187 RESID 470 (A): CA 55.821 55.821 55.229 0.592 RESID 470 (A): CB 16.732 16.732 17.869 -1.137 RESID 470 (A): H 7.156 7.156 7.766 -0.610 RESID 471 (C): N 116.736 116.736 116.454 0.282 RESID 471 (C): HA 4.057 4.057 4.277 -0.220 RESID 471 (C): CA 64.571 64.571 62.863 1.708 RESID 471 (C): CB 27.393 27.393 26.544 0.849 RESID 471 (C): H 8.256 8.256 8.814 -0.558 RESID 472 (R): N 118.644 118.644 119.998 -1.354 RESID 472 (R): HA 3.734 3.734 4.031 -0.297 RESID 472 (R): CA 60.204 60.204 59.348 0.856 RESID 472 (R): CB 30.317 30.317 30.555 -0.238 RESID 472 (R): H 8.403 8.403 8.153 0.250 RESID 473 (L): N 121.877 121.877 121.130 0.747 RESID 473 (L): HA 3.800 3.800 3.881 -0.081 RESID 473 (L): CA 59.855 59.855 57.910 1.945 RESID 473 (L): CB 40.420 40.420 41.562 -1.142 RESID 473 (L): H 7.916 7.916 8.826 -0.910 RESID 474 (A): N 122.765 122.765 120.391 2.374 RESID 474 (A): HA 4.480 4.480 3.998 0.482 RESID 474 (A): CA 55.261 55.261 54.490 0.771 RESID 474 (A): CB 19.875 19.875 17.992 1.883 RESID 474 (A): H 8.393 8.393 8.657 -0.264 RESID 475 (S): N 113.613 113.613 112.005 1.608 RESID 475 (S): HA 4.782 4.782 4.261 0.521 RESID 475 (S): CA 61.090 61.090 60.321 0.769 RESID 475 (S): CB 63.612 63.612 63.256 0.356 RESID 475 (S): H 8.150 8.150 8.014 0.136 RESID 476 (K): N 118.734 118.734 117.856 0.878 RESID 476 (K): HA 4.553 4.553 4.229 0.324 RESID 476 (K): CA 55.144 55.144 56.824 -1.680 RESID 476 (K): CB 32.591 32.591 32.430 0.161 RESID 476 (K): H 7.239 7.239 8.057 -0.818 RESID 477 (G): N 107.818 107.818 108.272 -0.454 RESID 477 (G): CA 45.986 45.986 45.723 0.263 RESID 477 (G): H 8.401 8.401 7.890 0.511 RESID 478 (K): N 120.938 120.938 122.008 -1.070 RESID 478 (K): HA 4.573 4.573 4.448 0.125 RESID 478 (K): CA 54.847 54.847 55.171 -0.324 RESID 478 (K): CB 35.321 35.321 33.769 1.552 RESID 478 (K): H 8.142 8.142 7.817 0.325 RESID 479 (T): N 108.076 108.076 113.900 -5.824 RESID 479 (T): HA 4.671 4.671 4.247 0.424 RESID 479 (T): CA 59.191 59.191 61.234 -2.043 RESID 479 (T): CB 72.228 72.228 70.426 1.802 RESID 479 (T): H 7.926 7.926 8.011 -0.085 RESID 480 (M): N 116.403 116.403 118.579 -2.176 RESID 480 (M): HA 3.352 3.352 3.926 -0.574 RESID 480 (M): CA 57.947 57.947 55.565 2.382 RESID 480 (M): CB 33.920 33.920 31.978 1.942 RESID 480 (M): H 8.899 8.899 8.537 0.362 RESID 481 (A): N 117.786 117.786 120.939 -3.153 RESID 481 (A): HA 4.084 4.084 4.035 0.049 RESID 481 (A): CA 52.595 52.595 54.153 -1.558 RESID 481 (A): CB 19.062 19.062 19.171 -0.109 RESID 481 (A): H 7.645 7.645 8.217 -0.572 RESID 482 (D): N 120.348 120.348 113.915 6.433 RESID 482 (D): CB 44.616 44.616 39.816 4.801 RESID 482 (D): H 7.887 7.887 8.258 -0.371 RESID 483 (S): HA 4.223 4.223 4.141 0.082 RESID 483 (S): CA 61.455 61.455 61.587 -0.132 RESID 483 (S): CB 62.996 62.996 63.140 -0.144 RESID 484 (S): N 116.845 116.845 115.439 1.406 RESID 484 (S): HA 4.321 4.321 4.282 0.039 RESID 484 (S): CA 60.584 60.584 60.428 0.156 RESID 484 (S): CB 64.314 64.314 62.822 1.492 RESID 484 (S): H 8.875 8.875 8.251 0.624 RESID 485 (Y): N 124.153 124.153 121.569 2.584 RESID 485 (Y): HA 3.880 3.880 4.083 -0.203 RESID 485 (Y): CA 63.314 63.314 61.543 1.771 RESID 485 (Y): CB 37.741 37.741 38.317 -0.576 RESID 485 (Y): H 8.018 8.018 8.475 -0.457 RESID 486 (N): N 115.339 115.339 117.045 -1.706 RESID 486 (N): HA 3.941 3.941 4.568 -0.627 RESID 486 (N): CA 56.706 56.706 55.853 0.853 RESID 486 (N): CB 38.056 38.056 38.399 -0.343 RESID 486 (N): H 8.665 8.665 7.939 0.726 RESID 487 (L): N 119.454 119.454 120.474 -1.020 RESID 487 (L): HA 3.938 3.938 4.111 -0.173 RESID 487 (L): CA 57.670 57.670 57.697 -0.027 RESID 487 (L): CB 41.568 41.568 41.886 -0.318 RESID 487 (L): H 7.105 7.105 7.535 -0.430 RESID 488 (E): N 121.189 121.189 119.692 1.497 RESID 488 (E): HA 4.030 4.030 4.031 -0.001 RESID 488 (E): CA 59.035 59.035 59.229 -0.194 RESID 488 (E): CB 29.085 29.085 29.041 0.043 RESID 488 (E): H 8.053 8.053 8.475 -0.422 RESID 489 (V): N 119.073 119.073 116.491 2.582 RESID 489 (V): HA 3.018 3.018 3.728 -0.710 RESID 489 (V): CA 67.322 67.322 65.333 1.989 RESID 489 (V): CB 31.659 31.659 31.330 0.329 RESID 489 (V): H 7.769 7.769 7.028 0.741 RESID 490 (Q): N 116.214 116.214 117.661 -1.447 RESID 490 (Q): HA 3.832 3.832 3.961 -0.129 RESID 490 (Q): CA 58.756 58.756 58.530 0.226 RESID 490 (Q): CB 28.112 28.112 27.808 0.304 RESID 490 (Q): H 7.542 7.542 7.832 -0.290 RESID 491 (N): N 120.003 120.003 116.709 3.294 RESID 491 (N): HA 4.419 4.419 4.666 -0.247 RESID 491 (N): CA 56.160 56.160 55.758 0.402 RESID 491 (N): CB 38.060 38.060 39.114 -1.054 RESID 491 (N): H 8.582 8.582 7.522 1.060 RESID 492 (I): N 122.365 122.365 121.345 1.020 RESID 492 (I): CA 65.753 65.753 63.190 2.563 RESID 492 (I): CB 38.146 38.146 36.707 1.439 RESID 492 (I): H 8.186 8.186 7.431 0.755 RESID 493 (L): N 119.597 119.597 119.935 -0.338 RESID 493 (L): HA 4.005 4.005 3.944 0.061 RESID 493 (L): CA 58.859 58.859 58.695 0.164 RESID 493 (L): CB 41.536 41.536 40.009 1.527 RESID 493 (L): H 8.224 8.224 7.768 0.456 RESID 494 (S): N 114.884 114.884 115.086 -0.202 RESID 494 (S): HA 4.430 4.430 4.095 0.335 RESID 494 (S): CA 62.072 62.072 62.026 0.046 RESID 494 (S): CB 62.703 62.703 62.402 0.301 RESID 494 (S): H 8.464 8.464 7.803 0.661 RESID 495 (F): N 123.047 123.047 120.056 2.991 RESID 495 (F): HA 4.377 4.377 4.270 0.107 RESID 495 (F): CA 60.913 60.913 61.176 -0.263 RESID 495 (F): CB 39.050 39.050 38.717 0.333 RESID 495 (F): H 7.915 7.915 8.002 -0.087 RESID 496 (L): N 119.311 119.311 119.235 0.076 RESID 496 (L): HA 3.905 3.905 4.019 -0.114 RESID 496 (L): CA 57.601 57.601 57.951 -0.350 RESID 496 (L): CB 41.901 41.901 41.492 0.409 RESID 496 (L): H 8.386 8.386 7.593 0.793 RESID 497 (K): N 117.550 117.550 119.476 -1.926 RESID 497 (K): HA 3.940 3.940 3.985 -0.045 RESID 497 (K): CA 58.275 58.275 58.968 -0.693 RESID 497 (K): CB 32.494 32.494 32.250 0.244 RESID 497 (K): H 7.670 7.670 8.797 -1.127 RESID 498 (M): N 116.106 116.106 112.070 4.036 RESID 498 (M): HA 4.354 4.354 4.851 -0.497 RESID 498 (M): CA 55.994 55.994 56.427 -0.433 RESID 498 (M): CB 32.772 32.772 33.115 -0.343 RESID 498 (M): H 7.421 7.421 7.481 -0.060 RESID 499 (Q): N 118.651 118.651 120.215 -1.564 RESID 499 (Q): HA 4.184 4.184 3.840 0.344 RESID 499 (Q): CA 55.308 55.308 58.609 -3.301 RESID 499 (Q): H 7.617 7.617 8.166 -0.549 N HA C CA CB H RESID 366 (M): 1.875 0.119 ----- -2.215 -0.543 0.177 RESID 367 (G): 3.069 ----- ----- 1.145 ----- 0.333 RESID 368 (D): -4.468 0.097 ----- 0.257 0.186 -0.114 RESID 369 (I): 2.693 0.084 ----- 0.553 2.151 -0.212 RESID 370 (T): 3.352 0.338 ----- -1.931 1.310 0.197 RESID 371 (S): 3.030 -0.124 ----- 0.472 -1.435 -0.181 RESID 372 (I): 0.869 ----- ----- -2.265 2.299 0.305 RESID 373 (P): ----- -0.266 ----- 1.182 -0.022 ----- RESID 374 (E): -5.355 0.451 ----- -0.671 3.241 -0.454 RESID 375 (L): -4.033 -0.237 ----- -1.373 1.031 -0.006 RESID 376 (A): -3.114 0.196 ----- 0.335 -0.815 0.002 RESID 377 (D): 2.346 -0.597 ----- -0.493 1.873 -0.225 RESID 378 (Y): 0.384 0.332 ----- 3.684 -0.214 1.141 RESID 379 (I): 6.798 -0.264 ----- -0.249 -0.292 0.810 RESID 380 (K): 3.674 -0.129 ----- 2.039 0.722 -0.844 RESID 381 (V): 3.873 0.248 ----- 1.792 -0.187 1.488 RESID 382 (F): 3.274 -0.079 ----- -1.642 2.591 1.271 RESID 383 (K): -0.348 ----- ----- 0.593 0.226 -0.221 RESID 384 (P): ----- ----- ----- 0.944 -0.172 ----- RESID 385 (K): 0.434 0.337 ----- -0.385 1.445 -0.049 RESID 386 (K): -0.997 0.200 ----- -1.403 0.390 -0.801 RESID 387 (L): 3.491 -0.301 ----- -0.115 -0.687 0.544 RESID 388 (T): 0.849 -0.002 ----- -0.615 0.738 -0.216 RESID 389 (L): -2.019 -0.491 ----- 2.281 -1.164 0.377 RESID 390 (K): 0.721 0.237 ----- -2.511 1.540 -0.345 RESID 391 (G): 1.817 ----- ----- -0.528 ----- -0.203 RESID 392 (Y): -8.570 -0.068 ----- -0.953 2.818 -0.196 RESID 393 (K): -1.052 -0.190 ----- 0.267 1.234 0.925 RESID 394 (Q): 6.119 -0.309 ----- 1.502 0.141 0.320 RESID 395 (Y): 2.232 -0.128 ----- 1.580 1.631 0.399 RESID 396 (W): 1.550 -0.708 ----- 2.955 -1.970 0.799 RESID 397 (C): 4.935 ----- ----- 0.879 1.304 0.194 RESID 398 (T): -6.151 0.280 ----- -2.611 0.807 1.250 RESID 399 (F): 3.957 0.443 ----- -1.738 2.627 0.552 RESID 400 (K): 0.860 -0.127 ----- 1.181 -0.193 0.396 RESID 401 (D): 1.466 -0.194 ----- 0.728 -0.745 0.553 RESID 402 (T): -5.267 0.441 ----- -1.588 -0.298 -0.125 RESID 403 (S): 1.566 0.721 ----- 2.114 0.226 0.617 RESID 404 (I): 1.870 0.624 ----- 1.517 2.124 -0.080 RESID 405 (S): 6.902 0.484 ----- 1.322 -0.137 0.731 RESID 406 (C): -1.785 0.665 ----- -0.100 0.794 0.570 RESID 407 (Y): -2.779 0.125 ----- 1.520 1.289 2.693 RESID 408 (K): -0.545 -0.252 ----- 1.667 -0.841 0.804 RESID 409 (S): -6.942 0.015 ----- 0.467 0.469 -0.465 RESID 410 (K): 0.711 ----- ----- 0.983 0.199 -0.397 RESID 411 (E): -0.223 0.738 ----- 1.012 -1.097 0.670 RESID 412 (E): 2.646 0.424 ----- -1.110 1.101 -0.786 RESID 413 (S): 2.156 ----- ----- -0.763 -0.410 -0.513 RESID 414 (S): 0.941 0.031 ----- 0.046 0.081 -0.425 RESID 415 (G): -0.847 ----- ----- -0.052 ----- -0.025 RESID 416 (T): 1.019 ----- ----- ----- 0.055 0.860 RESID 417 (P): ----- 0.170 ----- -0.199 -0.136 ----- RESID 418 (A): -1.154 -0.048 ----- 0.453 -0.460 -0.015 RESID 419 (H): -7.208 -0.029 ----- -1.719 1.531 -0.631 RESID 420 (Q): 0.883 0.661 ----- 0.460 2.428 0.786 RESID 421 (M): 0.348 0.067 ----- 0.275 -1.228 0.952 RESID 422 (N): 2.812 0.149 ----- 0.111 1.615 0.284 RESID 423 (L): 4.048 -0.129 ----- 1.099 0.735 0.694 RESID 424 (R): 2.207 0.281 ----- 2.026 -0.413 -0.143 RESID 425 (G): 2.525 ----- ----- 1.044 ----- 0.277 RESID 426 (C): -0.710 0.400 ----- 0.039 -0.009 0.405 RESID 427 (E): -1.263 0.275 ----- -0.553 0.300 -0.079 RESID 428 (V): 3.418 0.461 ----- -0.157 0.036 0.234 RESID 429 (T): 0.387 ----- ----- -1.187 1.448 0.901 RESID 430 (P): ----- -0.099 ----- 0.336 0.873 ----- RESID 431 (D): 0.236 -0.293 ----- 0.271 -1.506 -0.240 RESID 432 (V): -0.215 -0.265 ----- 0.259 -0.022 0.207 RESID 433 (N): -1.885 -0.334 ----- 0.591 0.542 0.080 RESID 434 (I): 2.609 -0.439 ----- 1.885 -0.920 0.172 RESID 435 (S): 2.481 ----- ----- 1.170 -0.737 0.341 RESID 436 (G): 1.987 ----- ----- 0.051 ----- -0.066 RESID 437 (Q): 0.062 -0.620 ----- -0.014 0.878 -0.043 RESID 438 (K): -1.331 -0.342 ----- -0.619 1.549 -0.134 RESID 439 (F): 1.503 -0.248 ----- -1.748 0.553 -0.012 RESID 440 (N): -2.083 ----- ----- -0.209 0.585 -0.414 RESID 441 (I): 0.618 0.019 ----- 1.660 5.314 1.717 RESID 442 (K): -3.166 0.396 ----- 1.585 1.259 0.616 RESID 443 (L): -1.816 0.868 ----- -0.294 2.510 1.429 RESID 444 (L): -4.447 -0.112 ----- 0.705 -2.970 0.688 RESID 445 (I): 3.454 ----- ----- -0.165 -0.851 1.117 RESID 446 (P): ----- 0.074 ----- 1.593 0.254 ----- RESID 447 (V): -0.041 -0.043 ----- 0.764 0.758 -0.024 RESID 448 (A): 3.342 -0.218 ----- 0.973 -0.399 0.057 RESID 449 (E): -3.803 0.153 ----- -0.645 -0.666 -0.336 RESID 450 (G): 3.214 ----- ----- 0.997 ----- -0.108 RESID 451 (M): 0.999 0.091 ----- -0.744 -1.575 0.347 RESID 452 (N): 0.172 0.087 ----- -0.993 1.676 0.450 RESID 453 (E): 2.039 1.130 ----- -1.094 1.743 -0.061 RESID 454 (I): 1.894 0.186 ----- 0.295 0.262 1.449 RESID 455 (W): 3.511 -0.337 ----- -2.045 0.511 0.996 RESID 456 (L): -0.862 0.227 ----- -0.351 1.125 1.518 RESID 457 (R): -0.052 0.382 ----- -0.525 0.461 0.685 RESID 458 (C): 6.231 0.083 ----- 1.406 -1.073 0.544 RESID 459 (D): 1.529 1.007 ----- 2.711 1.225 1.070 RESID 460 (N): -7.954 -0.472 ----- -0.475 0.183 -0.115 RESID 461 (E): -5.119 ----- ----- -0.488 0.329 -0.309 RESID 462 (K): 2.531 0.732 ----- 1.345 0.333 -0.302 RESID 463 (Q): 2.603 -0.016 ----- 0.641 3.795 0.469 RESID 464 (Y): -3.094 0.404 ----- 0.264 0.553 0.278 RESID 465 (A): 1.333 -0.330 ----- 1.952 0.468 0.884 RESID 466 (H): -6.834 -0.210 ----- 0.596 -1.100 0.063 RESID 467 (W): 3.088 -0.931 ----- 1.815 -1.796 0.715 RESID 468 (M): 2.916 0.104 ----- 0.199 0.175 1.742 RESID 469 (A): -1.478 -0.151 ----- 0.730 2.560 0.152 RESID 470 (A): -2.452 -0.187 ----- 0.592 -1.137 -0.610 RESID 471 (C): 0.282 -0.220 ----- 1.708 0.849 -0.558 RESID 472 (R): -1.354 -0.297 ----- 0.856 -0.238 0.250 RESID 473 (L): 0.747 -0.081 ----- 1.945 -1.142 -0.910 RESID 474 (A): 2.374 0.482 ----- 0.771 1.883 -0.264 RESID 475 (S): 1.608 0.521 ----- 0.769 0.356 0.136 RESID 476 (K): 0.878 0.324 ----- -1.680 0.161 -0.818 RESID 477 (G): -0.454 ----- ----- 0.263 ----- 0.511 RESID 478 (K): -1.070 0.125 ----- -0.324 1.552 0.325 RESID 479 (T): -5.824 0.424 ----- -2.043 1.802 -0.085 RESID 480 (M): -2.176 -0.574 ----- 2.382 1.942 0.362 RESID 481 (A): -3.153 0.049 ----- -1.558 -0.109 -0.572 RESID 482 (D): 6.433 ----- ----- ----- 4.801 -0.371 RESID 483 (S): ----- 0.082 ----- -0.132 -0.144 ----- RESID 484 (S): 1.406 0.039 ----- 0.156 1.492 0.624 RESID 485 (Y): 2.584 -0.203 ----- 1.771 -0.576 -0.457 RESID 486 (N): -1.706 -0.627 ----- 0.853 -0.343 0.726 RESID 487 (L): -1.020 -0.173 ----- -0.027 -0.318 -0.430 RESID 488 (E): 1.497 -0.001 ----- -0.194 0.043 -0.422 RESID 489 (V): 2.582 -0.710 ----- 1.989 0.329 0.741 RESID 490 (Q): -1.447 -0.129 ----- 0.226 0.304 -0.290 RESID 491 (N): 3.294 -0.247 ----- 0.402 -1.054 1.060 RESID 492 (I): 1.020 ----- ----- 2.563 1.439 0.755 RESID 493 (L): -0.338 0.061 ----- 0.164 1.527 0.456 RESID 494 (S): -0.202 0.335 ----- 0.046 0.301 0.661 RESID 495 (F): 2.991 0.107 ----- -0.263 0.333 -0.087 RESID 496 (L): 0.076 -0.114 ----- -0.350 0.409 0.793 RESID 497 (K): -1.926 -0.045 ----- -0.693 0.244 -1.127 RESID 498 (M): 4.036 -0.497 ----- -0.433 -0.343 -0.060 RESID 499 (Q): -1.564 0.344 ----- -3.301 ----- -0.549 DATA CS_STAT_INFO N RMS: 3.085 ppm Count: 128 Average Difference: -0.348 +/- 3.078 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 128 Average Difference: -0.034 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 133 Average Difference: -0.217 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 1.399 ppm Count: 127 Average Difference: -0.516 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 128 Average Difference: -0.244 +/- 0.631 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.654 -0.529 RESID 365 (H): CA 55.015 55.015 55.753 -0.738 RESID 365 (H): CB 31.929 31.929 30.315 1.614 RESID 366 (M): N 120.431 120.431 123.882 -3.451 RESID 366 (M): HA 4.345 4.345 4.624 -0.279 RESID 366 (M): CA 55.337 55.337 55.421 -0.084 RESID 366 (M): CB 32.668 32.668 33.671 -1.003 RESID 366 (M): H 8.373 8.373 8.359 0.014 RESID 367 (G): N 109.318 109.318 108.633 0.685 RESID 367 (G): CA 45.457 45.457 45.848 -0.391 RESID 367 (G): H 8.224 8.224 8.837 -0.613 RESID 368 (D): N 120.307 120.307 119.023 1.284 RESID 368 (D): HA 4.600 4.600 4.714 -0.114 RESID 368 (D): CA 54.513 54.513 54.249 0.264 RESID 368 (D): CB 41.326 41.326 41.611 -0.285 RESID 368 (D): H 8.199 8.199 7.915 0.284 RESID 369 (I): N 120.668 120.668 123.534 -2.866 RESID 369 (I): HA 4.218 4.218 4.150 0.068 RESID 369 (I): CA 61.584 61.584 61.526 0.058 RESID 369 (I): CB 38.768 38.768 38.507 0.261 RESID 369 (I): H 8.138 8.138 8.139 -0.001 RESID 370 (T): N 117.564 117.564 114.673 2.891 RESID 370 (T): HA 4.322 4.322 4.020 0.302 RESID 370 (T): CA 62.332 62.332 63.012 -0.680 RESID 370 (T): CB 69.946 69.946 68.320 1.626 RESID 370 (T): H 8.230 8.230 8.077 0.153 RESID 371 (S): N 118.467 118.467 117.546 0.921 RESID 371 (S): HA 4.445 4.445 4.593 -0.148 RESID 371 (S): CA 58.274 58.274 56.609 1.665 RESID 371 (S): CB 63.996 63.996 63.551 0.445 RESID 371 (S): H 8.158 8.158 8.038 0.120 RESID 372 (I): N 123.959 123.959 120.565 3.394 RESID 372 (I): CA 58.716 58.716 63.012 -4.296 RESID 372 (I): CB 38.919 38.919 36.008 2.911 RESID 372 (I): H 8.112 8.112 8.052 0.060 RESID 373 (P): HA 4.352 4.352 4.575 -0.223 RESID 373 (P): CA 63.181 63.181 61.602 1.579 RESID 373 (P): CB 31.707 31.707 30.525 1.182 RESID 374 (E): N 119.349 119.349 123.029 -3.680 RESID 374 (E): HA 4.787 4.787 4.454 0.333 RESID 374 (E): CA 55.317 55.317 55.416 -0.099 RESID 374 (E): CB 33.591 33.591 30.442 3.149 RESID 374 (E): H 8.017 8.017 8.380 -0.363 RESID 375 (L): N 122.288 122.288 128.028 -5.740 RESID 375 (L): HA 4.478 4.478 4.588 -0.110 RESID 375 (L): CA 53.930 53.930 55.107 -1.177 RESID 375 (L): CB 44.656 44.656 43.829 0.827 RESID 375 (L): H 8.036 8.036 8.406 -0.370 RESID 376 (A): N 125.461 125.461 126.368 -0.907 RESID 376 (A): HA 5.246 5.246 5.127 0.119 RESID 376 (A): CA 51.745 51.745 51.470 0.275 RESID 376 (A): CB 21.586 21.586 22.063 -0.477 RESID 376 (A): H 8.181 8.181 8.068 0.113 RESID 377 (D): N 122.242 122.242 119.387 2.855 RESID 377 (D): HA 4.319 4.319 4.791 -0.472 RESID 377 (D): CA 53.752 53.752 54.023 -0.271 RESID 377 (D): CB 46.639 46.639 44.487 2.152 RESID 377 (D): H 8.326 8.326 8.819 -0.493 RESID 378 (Y): N 118.961 118.961 119.238 -0.277 RESID 378 (Y): HA 5.391 5.391 4.923 0.468 RESID 378 (Y): CA 59.581 59.581 59.139 0.442 RESID 378 (Y): CB 39.023 39.023 39.424 -0.401 RESID 378 (Y): H 8.869 8.869 8.771 0.098 RESID 379 (I): N 125.214 125.214 120.512 4.702 RESID 379 (I): HA 4.330 4.330 4.351 -0.021 RESID 379 (I): CA 58.732 58.732 60.300 -1.568 RESID 379 (I): CB 40.976 40.976 41.920 -0.944 RESID 379 (I): H 8.608 8.608 8.249 0.359 RESID 380 (K): N 122.917 122.917 125.945 -3.028 RESID 380 (K): HA 5.112 5.112 5.031 0.081 RESID 380 (K): CA 55.836 55.836 54.854 0.982 RESID 380 (K): CB 35.025 35.025 35.056 -0.031 RESID 380 (K): H 7.424 7.424 8.478 -1.054 RESID 381 (V): N 122.839 122.839 121.882 0.957 RESID 381 (V): HA 5.263 5.263 4.347 0.916 RESID 381 (V): CA 61.516 61.516 59.978 1.538 RESID 381 (V): CB 35.148 35.148 35.047 0.101 RESID 381 (V): H 9.223 9.223 8.015 1.208 RESID 382 (F): N 129.509 129.509 123.386 6.123 RESID 382 (F): HA 4.843 4.843 4.926 -0.083 RESID 382 (F): CA 55.505 55.505 55.191 0.313 RESID 382 (F): CB 42.862 42.862 39.728 3.134 RESID 382 (F): H 9.451 9.451 8.445 1.006 RESID 383 (K): N 126.417 126.417 126.181 0.236 RESID 383 (K): CA 52.841 52.841 53.918 -1.077 RESID 383 (K): CB 33.219 33.219 31.804 1.415 RESID 383 (K): H 7.582 7.582 8.448 -0.866 RESID 384 (P): CA 63.697 63.697 64.697 -1.000 RESID 384 (P): CB 31.969 31.969 32.206 -0.238 RESID 385 (K): N 118.026 118.026 118.180 -0.154 RESID 385 (K): HA 4.215 4.215 4.561 -0.346 RESID 385 (K): CA 56.345 56.345 56.407 -0.062 RESID 385 (K): CB 33.033 33.033 31.951 1.082 RESID 385 (K): H 8.138 8.138 8.273 -0.135 RESID 386 (K): N 120.816 120.816 123.530 -2.714 RESID 386 (K): HA 4.186 4.186 4.190 -0.004 RESID 386 (K): CA 56.862 56.862 57.437 -0.575 RESID 386 (K): CB 32.827 32.827 32.515 0.312 RESID 386 (K): H 7.727 7.727 8.314 -0.587 RESID 387 (L): N 121.214 121.214 119.780 1.434 RESID 387 (L): HA 4.168 4.168 4.410 -0.242 RESID 387 (L): CA 56.508 56.508 56.732 -0.224 RESID 387 (L): CB 41.642 41.642 42.768 -1.126 RESID 387 (L): H 8.241 8.241 8.329 -0.088 RESID 388 (T): N 112.798 112.798 110.121 2.677 RESID 388 (T): HA 4.313 4.313 4.446 -0.133 RESID 388 (T): CA 61.795 61.795 62.746 -0.951 RESID 388 (T): CB 69.875 69.875 69.696 0.179 RESID 388 (T): H 7.700 7.700 7.974 -0.274 RESID 389 (L): N 124.091 124.091 115.978 8.113 RESID 389 (L): HA 4.354 4.354 4.773 -0.419 RESID 389 (L): CA 55.533 55.533 54.793 0.740 RESID 389 (L): CB 42.298 42.298 42.214 0.084 RESID 389 (L): H 8.260 8.260 7.384 0.876 RESID 390 (K): N 121.153 121.153 118.896 2.257 RESID 390 (K): HA 4.320 4.320 3.877 0.443 RESID 390 (K): CA 56.211 56.211 58.396 -2.185 RESID 390 (K): CB 33.675 33.675 30.727 2.948 RESID 390 (K): H 8.202 8.202 8.564 -0.362 RESID 391 (G): N 107.270 107.270 109.747 -2.477 RESID 391 (G): CA 44.875 44.875 46.770 -1.895 RESID 391 (G): H 7.876 7.876 8.547 -0.671 RESID 392 (Y): N 118.471 118.471 127.296 -8.825 RESID 392 (Y): HA 4.446 4.446 4.347 0.099 RESID 392 (Y): CA 59.047 59.047 59.885 -0.838 RESID 392 (Y): CB 39.825 39.825 37.209 2.616 RESID 392 (Y): H 8.183 8.183 8.244 -0.061 RESID 393 (K): N 122.833 122.833 122.044 0.789 RESID 393 (K): HA 4.515 4.515 4.626 -0.111 RESID 393 (K): CA 55.174 55.174 54.223 0.951 RESID 393 (K): CB 35.720 35.720 34.287 1.433 RESID 393 (K): H 8.731 8.731 7.872 0.859 RESID 394 (Q): N 124.759 124.759 118.495 6.264 RESID 394 (Q): HA 4.678 4.678 4.902 -0.224 RESID 394 (Q): CA 56.607 56.607 54.461 2.146 RESID 394 (Q): CB 31.048 31.048 30.927 0.121 RESID 394 (Q): H 8.776 8.776 8.129 0.647 RESID 395 (Y): N 125.112 125.112 122.585 2.527 RESID 395 (Y): HA 5.074 5.074 4.294 0.780 RESID 395 (Y): CA 57.164 57.164 56.254 0.910 RESID 395 (Y): CB 42.672 42.672 39.359 3.313 RESID 395 (Y): H 8.774 8.774 9.054 -0.280 RESID 396 (W): N 122.638 122.638 125.622 -2.984 RESID 396 (W): HA 4.682 4.682 5.427 -0.745 RESID 396 (W): CA 57.218 57.218 54.581 2.637 RESID 396 (W): CB 29.504 29.504 28.348 1.156 RESID 396 (W): H 8.975 8.975 7.312 1.663 RESID 397 (C): N 127.146 127.146 122.454 4.692 RESID 397 (C): CA 57.367 57.367 56.231 1.136 RESID 397 (C): CB 31.706 31.706 31.059 0.647 RESID 397 (C): H 8.804 8.804 8.564 0.240 RESID 398 (T): N 110.578 110.578 113.387 -2.809 RESID 398 (T): HA 5.358 5.358 4.982 0.376 RESID 398 (T): CA 58.704 58.704 61.328 -2.624 RESID 398 (T): CB 71.833 71.833 71.191 0.642 RESID 398 (T): H 9.090 9.090 8.124 0.966 RESID 399 (F): N 127.322 127.322 128.050 -0.728 RESID 399 (F): HA 4.953 4.953 4.588 0.365 RESID 399 (F): CA 56.246 56.246 56.569 -0.323 RESID 399 (F): CB 42.185 42.185 39.026 3.159 RESID 399 (F): H 8.846 8.846 8.304 0.542 RESID 400 (K): N 125.391 125.391 124.673 0.718 RESID 400 (K): HA 4.527 4.527 4.970 -0.443 RESID 400 (K): CA 55.977 55.977 54.155 1.822 RESID 400 (K): CB 35.915 35.915 34.367 1.548 RESID 400 (K): H 8.252 8.252 8.000 0.252 RESID 401 (D): N 125.083 125.083 118.320 6.763 RESID 401 (D): HA 4.078 4.078 4.227 -0.149 RESID 401 (D): CA 57.483 57.483 57.844 -0.361 RESID 401 (D): CB 39.521 39.521 40.092 -0.570 RESID 401 (D): H 9.408 9.408 8.854 0.554 RESID 402 (T): N 112.024 112.024 114.240 -2.216 RESID 402 (T): HA 4.767 4.767 4.650 0.117 RESID 402 (T): CA 60.811 60.811 61.115 -0.305 RESID 402 (T): CB 68.823 68.823 69.568 -0.745 RESID 402 (T): H 8.224 8.224 8.202 0.022 RESID 403 (S): N 116.142 116.142 114.719 1.423 RESID 403 (S): HA 5.428 5.428 4.643 0.785 RESID 403 (S): CA 58.297 58.297 57.177 1.120 RESID 403 (S): CB 66.409 66.409 66.555 -0.145 RESID 403 (S): H 8.197 8.197 8.522 -0.325 RESID 404 (I): N 122.292 122.292 121.508 0.784 RESID 404 (I): HA 4.929 4.929 4.677 0.252 RESID 404 (I): CA 59.804 59.804 59.049 0.755 RESID 404 (I): CB 41.420 41.420 39.441 1.979 RESID 404 (I): H 8.411 8.411 8.009 0.402 RESID 405 (S): N 122.244 122.244 116.926 5.318 RESID 405 (S): HA 4.966 4.966 4.842 0.124 RESID 405 (S): CA 57.735 57.735 57.820 -0.085 RESID 405 (S): CB 65.388 65.388 65.814 -0.425 RESID 405 (S): H 8.752 8.752 8.121 0.631 RESID 406 (C): N 120.004 120.004 122.352 -2.348 RESID 406 (C): HA 4.967 4.967 4.813 0.154 RESID 406 (C): CA 57.058 57.058 58.414 -1.357 RESID 406 (C): CB 29.440 29.440 29.156 0.284 RESID 406 (C): H 8.470 8.470 8.627 -0.157 RESID 407 (Y): N 122.704 122.704 127.675 -4.971 RESID 407 (Y): HA 5.023 5.023 4.820 0.203 RESID 407 (Y): CA 56.983 56.983 57.465 -0.482 RESID 407 (Y): CB 41.574 41.574 42.098 -0.524 RESID 407 (Y): H 10.013 10.013 8.867 1.146 RESID 408 (K): N 121.897 121.897 124.378 -2.481 RESID 408 (K): HA 4.346 4.346 4.197 0.149 RESID 408 (K): CA 60.019 60.019 55.846 4.173 RESID 408 (K): CB 32.712 32.712 32.872 -0.160 RESID 408 (K): H 9.734 9.734 8.825 0.909 RESID 409 (S): N 106.720 106.720 113.172 -6.452 RESID 409 (S): HA 4.776 4.776 5.013 -0.237 RESID 409 (S): CA 57.180 57.180 56.815 0.365 RESID 409 (S): CB 65.870 65.870 65.456 0.414 RESID 409 (S): H 7.518 7.518 7.911 -0.393 RESID 410 (K): N 122.302 122.302 119.562 2.740 RESID 410 (K): CA 59.234 59.234 57.550 1.684 RESID 410 (K): CB 32.299 32.299 31.200 1.099 RESID 410 (K): H 8.195 8.195 8.744 -0.549 RESID 411 (E): N 118.983 118.983 120.376 -1.393 RESID 411 (E): HA 4.782 4.782 3.920 0.862 RESID 411 (E): CA 59.535 59.535 58.959 0.576 RESID 411 (E): CB 28.688 28.688 28.636 0.052 RESID 411 (E): H 8.752 8.752 7.747 1.005 RESID 412 (E): N 118.384 118.384 118.200 0.184 RESID 412 (E): HA 4.493 4.493 3.782 0.711 RESID 412 (E): CA 55.789 55.789 58.235 -2.446 RESID 412 (E): CB 30.005 30.005 28.714 1.291 RESID 412 (E): H 7.234 7.234 7.289 -0.055 RESID 413 (S): N 114.767 114.767 114.798 -0.031 RESID 413 (S): CA 59.764 59.764 60.925 -1.161 RESID 413 (S): CB 62.965 62.965 63.476 -0.511 RESID 413 (S): H 7.382 7.382 7.923 -0.541 RESID 414 (S): N 114.496 114.496 113.321 1.175 RESID 414 (S): HA 4.560 4.560 4.650 -0.090 RESID 414 (S): CA 58.574 58.574 58.101 0.473 RESID 414 (S): CB 63.829 63.829 63.983 -0.154 RESID 414 (S): H 7.682 7.682 7.685 -0.003 RESID 415 (G): N 111.107 111.107 110.876 0.231 RESID 415 (G): CA 44.233 44.233 44.894 -0.661 RESID 415 (G): H 7.918 7.918 8.006 -0.088 RESID 416 (T): N 120.214 120.214 115.521 4.693 RESID 416 (T): CB 70.035 70.035 70.813 -0.778 RESID 416 (T): H 8.622 8.622 8.327 0.295 RESID 417 (P): HA 4.475 4.475 3.629 0.846 RESID 417 (P): CA 63.045 63.045 62.216 0.829 RESID 417 (P): CB 31.578 31.578 32.905 -1.327 RESID 418 (A): N 125.591 125.591 123.332 2.259 RESID 418 (A): HA 3.956 3.956 4.073 -0.117 RESID 418 (A): CA 54.535 54.535 53.144 1.391 RESID 418 (A): CB 18.907 18.907 19.662 -0.755 RESID 418 (A): H 8.288 8.288 7.888 0.400 RESID 419 (H): N 108.119 108.119 114.592 -6.473 RESID 419 (H): HA 4.622 4.622 4.737 -0.115 RESID 419 (H): CA 54.580 54.580 56.211 -1.631 RESID 419 (H): CB 34.219 34.219 33.956 0.263 RESID 419 (H): H 7.072 7.072 7.605 -0.533 RESID 420 (Q): N 123.083 123.083 120.782 2.301 RESID 420 (Q): HA 5.155 5.155 4.873 0.282 RESID 420 (Q): CA 55.504 55.504 54.832 0.672 RESID 420 (Q): CB 32.490 32.490 30.900 1.590 RESID 420 (Q): H 8.669 8.669 8.403 0.266 RESID 421 (M): N 122.330 122.330 119.186 3.144 RESID 421 (M): HA 4.621 4.621 4.809 -0.188 RESID 421 (M): CA 54.892 54.892 54.744 0.148 RESID 421 (M): CB 35.650 35.650 36.523 -0.873 RESID 421 (M): H 8.995 8.995 8.126 0.869 RESID 422 (N): N 123.220 123.220 120.034 3.186 RESID 422 (N): HA 4.948 4.948 4.864 0.084 RESID 422 (N): CA 52.631 52.631 52.551 0.080 RESID 422 (N): CB 38.739 38.739 38.555 0.184 RESID 422 (N): H 8.728 8.728 8.706 0.022 RESID 423 (L): N 126.072 126.072 125.029 1.043 RESID 423 (L): HA 4.116 4.116 4.315 -0.199 RESID 423 (L): CA 56.613 56.613 54.996 1.617 RESID 423 (L): CB 42.457 42.457 41.475 0.982 RESID 423 (L): H 8.942 8.942 8.339 0.603 RESID 424 (R): N 121.977 121.977 117.198 4.779 RESID 424 (R): HA 4.372 4.372 3.962 0.410 RESID 424 (R): CA 59.034 59.034 56.625 2.409 RESID 424 (R): CB 29.610 29.610 30.036 -0.426 RESID 424 (R): H 8.000 8.000 7.739 0.261 RESID 425 (G): N 114.852 114.852 109.215 5.637 RESID 425 (G): CA 45.810 45.810 45.544 0.266 RESID 425 (G): H 9.033 9.033 8.738 0.295 RESID 426 (C): N 117.102 117.102 116.823 0.279 RESID 426 (C): HA 4.899 4.899 4.614 0.285 RESID 426 (C): CA 57.760 57.760 56.390 1.370 RESID 426 (C): CB 28.824 28.824 29.364 -0.540 RESID 426 (C): H 8.248 8.248 7.687 0.561 RESID 427 (E): N 119.501 119.501 122.015 -2.514 RESID 427 (E): HA 4.777 4.777 4.440 0.337 RESID 427 (E): CA 55.391 55.391 55.830 -0.439 RESID 427 (E): CB 31.938 31.938 30.934 1.004 RESID 427 (E): H 8.449 8.449 9.019 -0.570 RESID 428 (V): N 125.286 125.286 127.040 -1.754 RESID 428 (V): HA 4.890 4.890 4.429 0.461 RESID 428 (V): CA 60.752 60.752 61.128 -0.376 RESID 428 (V): CB 33.975 33.975 34.403 -0.428 RESID 428 (V): H 8.624 8.624 8.563 0.061 RESID 429 (T): N 124.132 124.132 124.695 -0.563 RESID 429 (T): CA 59.338 59.338 60.559 -1.221 RESID 429 (T): CB 72.021 72.021 69.775 2.246 RESID 429 (T): H 9.247 9.247 8.393 0.854 RESID 430 (P): HA 4.649 4.649 4.732 -0.083 RESID 430 (P): CA 62.738 62.738 62.435 0.303 RESID 430 (P): CB 33.568 33.568 32.308 1.260 RESID 431 (D): N 122.066 122.066 124.207 -2.141 RESID 431 (D): HA 4.647 4.647 4.899 -0.252 RESID 431 (D): CA 54.669 54.669 54.456 0.213 RESID 431 (D): CB 42.105 42.105 42.086 0.019 RESID 431 (D): H 8.250 8.250 8.500 -0.250 RESID 432 (V): N 121.874 121.874 122.394 -0.520 RESID 432 (V): HA 4.499 4.499 4.473 0.026 RESID 432 (V): CA 60.088 60.088 60.243 -0.155 RESID 432 (V): CB 35.032 35.032 33.325 1.707 RESID 432 (V): H 8.305 8.305 8.059 0.246 RESID 433 (N): N 124.366 124.366 128.057 -3.691 RESID 433 (N): HA 4.682 4.682 4.960 -0.278 RESID 433 (N): CA 52.761 52.761 52.089 0.672 RESID 433 (N): CB 40.279 40.279 38.790 1.489 RESID 433 (N): H 8.637 8.637 8.335 0.302 RESID 434 (I): N 126.786 126.786 120.054 6.732 RESID 434 (I): HA 3.371 3.371 3.722 -0.351 RESID 434 (I): CA 64.518 64.518 63.518 1.000 RESID 434 (I): CB 37.175 37.175 37.774 -0.599 RESID 434 (I): H 8.943 8.943 8.168 0.775 RESID 435 (S): N 118.305 118.305 118.076 0.229 RESID 435 (S): CA 61.633 61.633 60.748 0.885 RESID 435 (S): CB 62.435 62.435 62.781 -0.346 RESID 435 (S): H 8.578 8.578 8.308 0.270 RESID 436 (G): N 107.443 107.443 106.217 1.226 RESID 436 (G): CA 44.861 44.861 44.714 0.147 RESID 436 (G): H 7.620 7.620 7.453 0.167 RESID 437 (Q): N 116.895 116.895 117.519 -0.624 RESID 437 (Q): HA 3.290 3.290 3.569 -0.279 RESID 437 (Q): CA 56.701 56.701 56.439 0.262 RESID 437 (Q): CB 26.745 26.745 26.018 0.727 RESID 437 (Q): H 7.798 7.798 7.796 0.002 RESID 438 (K): N 119.308 119.308 119.316 -0.008 RESID 438 (K): HA 4.142 4.142 4.297 -0.155 RESID 438 (K): CA 55.043 55.043 55.007 0.036 RESID 438 (K): CB 33.945 33.945 34.158 -0.213 RESID 438 (K): H 7.522 7.522 7.477 0.045 RESID 439 (F): N 125.905 125.905 122.510 3.395 RESID 439 (F): HA 4.211 4.211 4.181 0.030 RESID 439 (F): CA 55.639 55.639 55.831 -0.192 RESID 439 (F): CB 38.929 38.929 38.759 0.170 RESID 439 (F): H 8.461 8.461 7.979 0.482 RESID 440 (N): N 120.787 120.787 121.839 -1.052 RESID 440 (N): CA 51.913 51.913 51.902 0.011 RESID 440 (N): CB 40.803 40.803 41.029 -0.226 RESID 440 (N): H 7.638 7.638 8.357 -0.719 RESID 441 (I): N 123.421 123.421 126.595 -3.174 RESID 441 (I): HA 4.171 4.171 4.256 -0.085 RESID 441 (I): CA 61.567 61.567 60.091 1.476 RESID 441 (I): CB 41.487 41.487 39.461 2.026 RESID 441 (I): H 9.550 9.550 8.749 0.801 RESID 442 (K): N 126.267 126.267 130.349 -4.082 RESID 442 (K): HA 4.462 4.462 4.653 -0.191 RESID 442 (K): CA 56.383 56.383 55.521 0.862 RESID 442 (K): CB 32.987 32.987 33.307 -0.320 RESID 442 (K): H 8.703 8.703 8.187 0.516 RESID 443 (L): N 125.194 125.194 128.691 -3.497 RESID 443 (L): HA 5.272 5.272 5.073 0.199 RESID 443 (L): CA 53.349 53.349 52.777 0.572 RESID 443 (L): CB 44.704 44.704 43.767 0.937 RESID 443 (L): H 9.223 9.223 9.112 0.111 RESID 444 (L): N 122.753 122.753 128.449 -5.696 RESID 444 (L): HA 5.014 5.014 5.452 -0.438 RESID 444 (L): CA 53.918 53.918 53.017 0.901 RESID 444 (L): CB 43.624 43.624 46.813 -3.189 RESID 444 (L): H 8.420 8.420 8.360 0.060 RESID 445 (I): N 125.584 125.584 121.281 4.303 RESID 445 (I): CA 58.285 58.285 58.203 0.082 RESID 445 (I): CB 41.036 41.036 42.125 -1.089 RESID 445 (I): H 9.010 9.010 8.273 0.737 RESID 446 (P): HA 4.919 4.919 4.727 0.192 RESID 446 (P): CA 64.033 64.033 62.370 1.663 RESID 446 (P): CB 31.947 31.947 31.658 0.289 RESID 447 (V): N 119.780 119.780 119.669 0.111 RESID 447 (V): HA 4.503 4.503 4.511 -0.008 RESID 447 (V): CA 60.342 60.342 59.666 0.676 RESID 447 (V): CB 35.266 35.266 34.806 0.459 RESID 447 (V): H 8.304 8.304 8.094 0.210 RESID 448 (A): N 125.178 125.178 124.087 1.091 RESID 448 (A): HA 3.975 3.975 4.139 -0.164 RESID 448 (A): CA 55.561 55.561 54.567 0.994 RESID 448 (A): CB 17.988 17.988 18.433 -0.445 RESID 448 (A): H 8.526 8.526 8.590 -0.064 RESID 449 (E): N 114.625 114.625 117.427 -2.802 RESID 449 (E): HA 4.290 4.290 4.111 0.179 RESID 449 (E): CA 56.731 56.731 57.282 -0.551 RESID 449 (E): CB 29.260 29.260 29.755 -0.495 RESID 449 (E): H 8.402 8.402 8.637 -0.235 RESID 450 (G): N 109.432 109.432 105.753 3.679 RESID 450 (G): CA 45.837 45.837 44.925 0.912 RESID 450 (G): H 7.711 7.711 7.407 0.304 RESID 451 (M): N 121.382 121.382 120.242 1.140 RESID 451 (M): HA 5.076 5.076 4.934 0.141 RESID 451 (M): CA 53.860 53.860 55.125 -1.265 RESID 451 (M): CB 35.942 35.942 36.295 -0.353 RESID 451 (M): H 8.355 8.355 8.092 0.263 RESID 452 (N): N 123.538 123.538 123.949 -0.411 RESID 452 (N): HA 4.953 4.953 4.789 0.164 RESID 452 (N): CA 51.748 51.748 52.459 -0.711 RESID 452 (N): CB 40.642 40.642 38.657 1.985 RESID 452 (N): H 9.338 9.338 9.000 0.338 RESID 453 (E): N 125.978 125.978 124.152 1.826 RESID 453 (E): HA 5.344 5.344 4.350 0.994 RESID 453 (E): CA 55.273 55.273 56.364 -1.091 RESID 453 (E): CB 31.743 31.743 30.432 1.311 RESID 453 (E): H 8.168 8.168 8.089 0.079 RESID 454 (I): N 126.776 126.776 122.560 4.216 RESID 454 (I): HA 4.566 4.566 3.409 1.157 RESID 454 (I): CA 60.048 60.048 59.423 0.625 RESID 454 (I): CB 42.262 42.262 42.742 -0.480 RESID 454 (I): H 9.000 9.000 8.820 0.180 RESID 455 (W): N 125.987 125.987 121.520 4.467 RESID 455 (W): HA 4.592 4.592 5.227 -0.635 RESID 455 (W): CA 53.790 53.790 55.142 -1.352 RESID 455 (W): CB 31.386 31.386 32.234 -0.848 RESID 455 (W): H 9.278 9.278 7.430 1.848 RESID 456 (L): N 120.912 120.912 119.229 1.683 RESID 456 (L): HA 5.362 5.362 4.610 0.752 RESID 456 (L): CA 53.216 53.216 53.198 0.018 RESID 456 (L): CB 43.594 43.594 43.894 -0.300 RESID 456 (L): H 9.534 9.534 7.918 1.616 RESID 457 (R): N 123.669 123.669 121.511 2.158 RESID 457 (R): HA 5.271 5.271 4.402 0.869 RESID 457 (R): CA 55.417 55.417 55.763 -0.346 RESID 457 (R): CB 33.262 33.262 31.925 1.337 RESID 457 (R): H 9.439 9.439 8.059 1.380 RESID 458 (C): N 125.273 125.273 123.575 1.698 RESID 458 (C): HA 4.698 4.698 4.790 -0.092 RESID 458 (C): CA 58.792 58.792 60.063 -1.271 RESID 458 (C): CB 30.403 30.403 28.490 1.913 RESID 458 (C): H 8.652 8.652 8.701 -0.049 RESID 459 (D): N 119.661 119.661 124.677 -5.016 RESID 459 (D): HA 4.740 4.740 4.812 -0.072 RESID 459 (D): CA 56.228 56.228 54.422 1.806 RESID 459 (D): CB 43.585 43.585 42.817 0.768 RESID 459 (D): H 9.116 9.116 9.078 0.038 RESID 460 (N): N 109.173 109.173 113.834 -4.661 RESID 460 (N): HA 4.372 4.372 4.726 -0.354 RESID 460 (N): CA 52.014 52.014 52.638 -0.624 RESID 460 (N): CB 40.811 40.811 39.046 1.765 RESID 460 (N): H 7.054 7.054 7.573 -0.519 RESID 461 (E): N 119.220 119.220 118.491 0.729 RESID 461 (E): CA 60.044 60.044 59.084 0.960 RESID 461 (E): CB 29.768 29.768 29.368 0.400 RESID 461 (E): H 8.937 8.937 8.776 0.161 RESID 462 (K): N 120.647 120.647 119.899 0.748 RESID 462 (K): HA 4.645 4.645 4.008 0.637 RESID 462 (K): CA 60.536 60.536 59.373 1.163 RESID 462 (K): CB 32.228 32.228 31.997 0.231 RESID 462 (K): H 8.033 8.033 8.127 -0.094 RESID 463 (Q): N 121.938 121.938 118.767 3.171 RESID 463 (Q): HA 4.400 4.400 4.277 0.123 RESID 463 (Q): CA 59.395 59.395 59.677 -0.282 RESID 463 (Q): CB 32.214 32.214 28.097 4.117 RESID 463 (Q): H 8.372 8.372 8.292 0.080 RESID 464 (Y): N 117.422 117.422 120.047 -2.625 RESID 464 (Y): HA 4.616 4.616 4.239 0.377 RESID 464 (Y): CA 61.677 61.677 61.000 0.677 RESID 464 (Y): CB 38.859 38.859 38.053 0.806 RESID 464 (Y): H 8.221 8.221 7.500 0.721 RESID 465 (A): N 120.655 120.655 121.395 -0.740 RESID 465 (A): HA 3.715 3.715 3.807 -0.092 RESID 465 (A): CA 55.913 55.913 55.102 0.811 RESID 465 (A): CB 18.802 18.802 18.170 0.632 RESID 465 (A): H 8.637 8.637 7.877 0.760 RESID 466 (H): N 112.871 112.871 117.357 -4.486 RESID 466 (H): HA 4.141 4.141 4.436 -0.295 RESID 466 (H): CA 60.627 60.627 59.550 1.077 RESID 466 (H): CB 28.858 28.858 30.056 -1.198 RESID 466 (H): H 7.852 7.852 7.473 0.379 RESID 467 (W): N 121.317 121.317 120.257 1.060 RESID 467 (W): HA 3.695 3.695 4.480 -0.785 RESID 467 (W): CA 62.342 62.342 61.121 1.221 RESID 467 (W): CB 27.505 27.505 29.255 -1.750 RESID 467 (W): H 8.668 8.668 8.117 0.551 RESID 468 (M): N 122.346 122.346 117.207 5.139 RESID 468 (M): HA 4.086 4.086 3.939 0.147 RESID 468 (M): CA 58.743 58.743 56.729 2.014 RESID 468 (M): CB 31.402 31.402 30.764 0.638 RESID 468 (M): H 9.790 9.790 9.097 0.693 RESID 469 (A): N 119.758 119.758 121.129 -1.371 RESID 469 (A): HA 3.705 3.705 4.349 -0.644 RESID 469 (A): CA 56.129 56.129 54.356 1.773 RESID 469 (A): CB 20.405 20.405 18.384 2.021 RESID 469 (A): H 7.702 7.702 7.385 0.317 RESID 470 (A): N 119.233 119.233 122.979 -3.746 RESID 470 (A): HA 3.546 3.546 3.741 -0.195 RESID 470 (A): CA 55.821 55.821 55.432 0.389 RESID 470 (A): CB 16.732 16.732 17.819 -1.087 RESID 470 (A): H 7.156 7.156 7.874 -0.718 RESID 471 (C): N 116.736 116.736 116.138 0.598 RESID 471 (C): HA 4.057 4.057 4.151 -0.094 RESID 471 (C): CA 64.571 64.571 63.950 0.621 RESID 471 (C): CB 27.393 27.393 27.260 0.133 RESID 471 (C): H 8.256 8.256 8.373 -0.117 RESID 472 (R): N 118.644 118.644 118.455 0.189 RESID 472 (R): HA 3.734 3.734 4.046 -0.312 RESID 472 (R): CA 60.204 60.204 58.995 1.209 RESID 472 (R): CB 30.317 30.317 30.355 -0.038 RESID 472 (R): H 8.403 8.403 7.391 1.012 RESID 473 (L): N 121.877 121.877 121.933 -0.056 RESID 473 (L): HA 3.800 3.800 4.039 -0.239 RESID 473 (L): CA 59.855 59.855 57.838 2.017 RESID 473 (L): CB 40.420 40.420 41.799 -1.379 RESID 473 (L): H 7.916 7.916 8.898 -0.982 RESID 474 (A): N 122.765 122.765 121.092 1.673 RESID 474 (A): HA 4.480 4.480 4.125 0.355 RESID 474 (A): CA 55.261 55.261 54.393 0.868 RESID 474 (A): CB 19.875 19.875 18.122 1.752 RESID 474 (A): H 8.393 8.393 8.770 -0.377 RESID 475 (S): N 113.613 113.613 113.919 -0.306 RESID 475 (S): HA 4.782 4.782 4.269 0.513 RESID 475 (S): CA 61.090 61.090 60.731 0.359 RESID 475 (S): CB 63.612 63.612 62.884 0.728 RESID 475 (S): H 8.150 8.150 8.523 -0.373 RESID 476 (K): N 118.734 118.734 117.758 0.976 RESID 476 (K): HA 4.553 4.553 4.082 0.471 RESID 476 (K): CA 55.144 55.144 57.229 -2.085 RESID 476 (K): CB 32.591 32.591 32.621 -0.030 RESID 476 (K): H 7.239 7.239 7.608 -0.369 RESID 477 (G): N 107.818 107.818 105.744 2.074 RESID 477 (G): CA 45.986 45.986 44.985 1.001 RESID 477 (G): H 8.401 8.401 7.832 0.569 RESID 478 (K): N 120.938 120.938 120.184 0.754 RESID 478 (K): HA 4.573 4.573 4.424 0.149 RESID 478 (K): CA 54.847 54.847 54.439 0.408 RESID 478 (K): CB 35.321 35.321 34.499 0.822 RESID 478 (K): H 8.142 8.142 7.755 0.387 RESID 479 (T): N 108.076 108.076 113.622 -5.546 RESID 479 (T): HA 4.671 4.671 4.234 0.437 RESID 479 (T): CA 59.191 59.191 60.969 -1.778 RESID 479 (T): CB 72.228 72.228 70.046 2.182 RESID 479 (T): H 7.926 7.926 8.032 -0.106 RESID 480 (M): N 116.403 116.403 118.209 -1.806 RESID 480 (M): HA 3.352 3.352 3.838 -0.486 RESID 480 (M): CA 57.947 57.947 55.996 1.951 RESID 480 (M): CB 33.920 33.920 32.270 1.650 RESID 480 (M): H 8.899 8.899 8.352 0.547 RESID 481 (A): N 117.786 117.786 120.949 -3.163 RESID 481 (A): HA 4.084 4.084 3.952 0.132 RESID 481 (A): CA 52.595 52.595 54.224 -1.629 RESID 481 (A): CB 19.062 19.062 18.909 0.153 RESID 481 (A): H 7.645 7.645 8.009 -0.364 RESID 482 (D): N 120.348 120.348 115.791 4.557 RESID 482 (D): CB 44.616 44.616 39.250 5.366 RESID 482 (D): H 7.887 7.887 8.433 -0.546 RESID 483 (S): HA 4.223 4.223 4.134 0.089 RESID 483 (S): CA 61.455 61.455 61.670 -0.215 RESID 483 (S): CB 62.996 62.996 63.186 -0.190 RESID 484 (S): N 116.845 116.845 114.781 2.064 RESID 484 (S): HA 4.321 4.321 4.485 -0.164 RESID 484 (S): CA 60.584 60.584 59.817 0.767 RESID 484 (S): CB 64.314 64.314 62.853 1.461 RESID 484 (S): H 8.875 8.875 8.458 0.417 RESID 485 (Y): N 124.153 124.153 123.270 0.883 RESID 485 (Y): HA 3.880 3.880 4.122 -0.242 RESID 485 (Y): CA 63.314 63.314 61.276 2.038 RESID 485 (Y): CB 37.741 37.741 38.360 -0.619 RESID 485 (Y): H 8.018 8.018 7.934 0.084 RESID 486 (N): N 115.339 115.339 117.451 -2.112 RESID 486 (N): HA 3.941 3.941 3.986 -0.045 RESID 486 (N): CA 56.706 56.706 56.330 0.376 RESID 486 (N): CB 38.056 38.056 38.115 -0.059 RESID 486 (N): H 8.665 8.665 8.096 0.569 RESID 487 (L): N 119.454 119.454 118.793 0.661 RESID 487 (L): HA 3.938 3.938 4.041 -0.103 RESID 487 (L): CA 57.670 57.670 57.192 0.478 RESID 487 (L): CB 41.568 41.568 42.142 -0.574 RESID 487 (L): H 7.105 7.105 7.896 -0.791 RESID 488 (E): N 121.189 121.189 119.043 2.146 RESID 488 (E): HA 4.030 4.030 4.050 -0.020 RESID 488 (E): CA 59.035 59.035 58.811 0.224 RESID 488 (E): CB 29.085 29.085 28.978 0.107 RESID 488 (E): H 8.053 8.053 7.743 0.310 RESID 489 (V): N 119.073 119.073 116.333 2.740 RESID 489 (V): HA 3.018 3.018 3.638 -0.620 RESID 489 (V): CA 67.322 67.322 65.363 1.959 RESID 489 (V): CB 31.659 31.659 31.408 0.251 RESID 489 (V): H 7.769 7.769 7.317 0.452 RESID 490 (Q): N 116.214 116.214 117.543 -1.329 RESID 490 (Q): HA 3.832 3.832 4.068 -0.236 RESID 490 (Q): CA 58.756 58.756 58.193 0.563 RESID 490 (Q): CB 28.112 28.112 27.960 0.152 RESID 490 (Q): H 7.542 7.542 7.810 -0.268 RESID 491 (N): N 120.003 120.003 117.317 2.686 RESID 491 (N): HA 4.419 4.419 4.639 -0.220 RESID 491 (N): CA 56.160 56.160 55.447 0.713 RESID 491 (N): CB 38.060 38.060 38.499 -0.439 RESID 491 (N): H 8.582 8.582 7.786 0.796 RESID 492 (I): N 122.365 122.365 120.181 2.184 RESID 492 (I): CA 65.753 65.753 62.538 3.215 RESID 492 (I): CB 38.146 38.146 37.135 1.011 RESID 492 (I): H 8.186 8.186 7.168 1.018 RESID 493 (L): N 119.597 119.597 120.973 -1.376 RESID 493 (L): HA 4.005 4.005 3.948 0.057 RESID 493 (L): CA 58.859 58.859 58.236 0.623 RESID 493 (L): CB 41.536 41.536 41.680 -0.144 RESID 493 (L): H 8.224 8.224 7.956 0.268 RESID 494 (S): N 114.884 114.884 114.146 0.738 RESID 494 (S): HA 4.430 4.430 4.217 0.213 RESID 494 (S): CA 62.072 62.072 60.748 1.324 RESID 494 (S): CB 62.703 62.703 62.741 -0.038 RESID 494 (S): H 8.464 8.464 7.715 0.749 RESID 495 (F): N 123.047 123.047 123.319 -0.272 RESID 495 (F): HA 4.377 4.377 3.983 0.394 RESID 495 (F): CA 60.913 60.913 62.087 -1.174 RESID 495 (F): CB 39.050 39.050 39.115 -0.065 RESID 495 (F): H 7.915 7.915 8.585 -0.670 RESID 496 (L): N 119.311 119.311 117.515 1.796 RESID 496 (L): HA 3.905 3.905 4.125 -0.220 RESID 496 (L): CA 57.601 57.601 56.887 0.714 RESID 496 (L): CB 41.901 41.901 40.155 1.746 RESID 496 (L): H 8.386 8.386 8.024 0.362 RESID 497 (K): N 117.550 117.550 120.725 -3.175 RESID 497 (K): HA 3.940 3.940 4.089 -0.149 RESID 497 (K): CA 58.275 58.275 58.791 -0.516 RESID 497 (K): CB 32.494 32.494 32.952 -0.458 RESID 497 (K): H 7.670 7.670 7.660 0.010 RESID 498 (M): N 116.106 116.106 113.795 2.311 RESID 498 (M): HA 4.354 4.354 4.620 -0.266 RESID 498 (M): CA 55.994 55.994 55.136 0.858 RESID 498 (M): CB 32.772 32.772 32.592 0.180 RESID 498 (M): H 7.421 7.421 7.636 -0.215 RESID 499 (Q): N 118.651 118.651 118.481 0.170 RESID 499 (Q): HA 4.184 4.184 3.959 0.225 RESID 499 (Q): CA 55.308 55.308 57.522 -2.214 RESID 499 (Q): H 7.617 7.617 8.679 -1.062 N HA C CA CB H RESID 366 (M): -3.451 -0.279 ----- -0.084 -1.003 0.014 RESID 367 (G): 0.685 ----- ----- -0.391 ----- -0.613 RESID 368 (D): 1.284 -0.114 ----- 0.264 -0.285 0.284 RESID 369 (I): -2.866 0.068 ----- 0.058 0.261 -0.001 RESID 370 (T): 2.891 0.302 ----- -0.680 1.626 0.153 RESID 371 (S): 0.921 -0.148 ----- 1.665 0.445 0.120 RESID 372 (I): 3.394 ----- ----- -4.296 2.911 0.060 RESID 373 (P): ----- -0.223 ----- 1.579 1.182 ----- RESID 374 (E): -3.680 0.333 ----- -0.099 3.149 -0.363 RESID 375 (L): -5.740 -0.110 ----- -1.177 0.827 -0.370 RESID 376 (A): -0.907 0.119 ----- 0.275 -0.477 0.113 RESID 377 (D): 2.855 -0.472 ----- -0.271 2.152 -0.493 RESID 378 (Y): -0.277 0.468 ----- 0.442 -0.401 0.098 RESID 379 (I): 4.702 -0.021 ----- -1.568 -0.944 0.359 RESID 380 (K): -3.028 0.081 ----- 0.982 -0.031 -1.054 RESID 381 (V): 0.957 0.916 ----- 1.538 0.101 1.208 RESID 382 (F): 6.123 -0.083 ----- 0.313 3.134 1.006 RESID 383 (K): 0.236 ----- ----- -1.077 1.415 -0.866 RESID 384 (P): ----- ----- ----- -1.000 -0.238 ----- RESID 385 (K): -0.154 -0.346 ----- -0.062 1.082 -0.135 RESID 386 (K): -2.714 -0.004 ----- -0.575 0.312 -0.587 RESID 387 (L): 1.434 -0.242 ----- -0.224 -1.126 -0.088 RESID 388 (T): 2.677 -0.133 ----- -0.951 0.179 -0.274 RESID 389 (L): 8.113 -0.419 ----- 0.740 0.084 0.876 RESID 390 (K): 2.257 0.443 ----- -2.185 2.948 -0.362 RESID 391 (G): -2.477 ----- ----- -1.895 ----- -0.671 RESID 392 (Y): -8.825 0.099 ----- -0.838 2.616 -0.061 RESID 393 (K): 0.789 -0.111 ----- 0.951 1.433 0.859 RESID 394 (Q): 6.264 -0.224 ----- 2.146 0.121 0.647 RESID 395 (Y): 2.527 0.780 ----- 0.910 3.313 -0.280 RESID 396 (W): -2.984 -0.745 ----- 2.637 1.156 1.663 RESID 397 (C): 4.692 ----- ----- 1.136 0.647 0.240 RESID 398 (T): -2.809 0.376 ----- -2.624 0.642 0.966 RESID 399 (F): -0.728 0.365 ----- -0.323 3.159 0.542 RESID 400 (K): 0.718 -0.443 ----- 1.822 1.548 0.252 RESID 401 (D): 6.763 -0.149 ----- -0.361 -0.570 0.554 RESID 402 (T): -2.216 0.117 ----- -0.305 -0.745 0.022 RESID 403 (S): 1.423 0.785 ----- 1.120 -0.145 -0.325 RESID 404 (I): 0.784 0.252 ----- 0.755 1.979 0.402 RESID 405 (S): 5.318 0.124 ----- -0.085 -0.425 0.631 RESID 406 (C): -2.348 0.154 ----- -1.357 0.284 -0.157 RESID 407 (Y): -4.971 0.203 ----- -0.482 -0.524 1.146 RESID 408 (K): -2.481 0.149 ----- 4.173 -0.160 0.909 RESID 409 (S): -6.452 -0.237 ----- 0.365 0.414 -0.393 RESID 410 (K): 2.740 ----- ----- 1.684 1.099 -0.549 RESID 411 (E): -1.393 0.862 ----- 0.576 0.052 1.005 RESID 412 (E): 0.184 0.711 ----- -2.446 1.291 -0.055 RESID 413 (S): -0.031 ----- ----- -1.161 -0.511 -0.541 RESID 414 (S): 1.175 -0.090 ----- 0.473 -0.154 -0.003 RESID 415 (G): 0.231 ----- ----- -0.661 ----- -0.088 RESID 416 (T): 4.693 ----- ----- ----- -0.778 0.295 RESID 417 (P): ----- 0.846 ----- 0.829 -1.327 ----- RESID 418 (A): 2.259 -0.117 ----- 1.391 -0.755 0.400 RESID 419 (H): -6.473 -0.115 ----- -1.631 0.263 -0.533 RESID 420 (Q): 2.301 0.282 ----- 0.672 1.590 0.266 RESID 421 (M): 3.144 -0.188 ----- 0.148 -0.873 0.869 RESID 422 (N): 3.186 0.084 ----- 0.080 0.184 0.022 RESID 423 (L): 1.043 -0.199 ----- 1.617 0.982 0.603 RESID 424 (R): 4.779 0.410 ----- 2.409 -0.426 0.261 RESID 425 (G): 5.637 ----- ----- 0.266 ----- 0.295 RESID 426 (C): 0.279 0.285 ----- 1.370 -0.540 0.561 RESID 427 (E): -2.514 0.337 ----- -0.439 1.004 -0.570 RESID 428 (V): -1.754 0.461 ----- -0.376 -0.428 0.061 RESID 429 (T): -0.563 ----- ----- -1.221 2.246 0.854 RESID 430 (P): ----- -0.083 ----- 0.303 1.260 ----- RESID 431 (D): -2.141 -0.252 ----- 0.213 0.019 -0.250 RESID 432 (V): -0.520 0.026 ----- -0.155 1.707 0.246 RESID 433 (N): -3.691 -0.278 ----- 0.672 1.489 0.302 RESID 434 (I): 6.732 -0.351 ----- 1.000 -0.599 0.775 RESID 435 (S): 0.229 ----- ----- 0.885 -0.346 0.270 RESID 436 (G): 1.226 ----- ----- 0.147 ----- 0.167 RESID 437 (Q): -0.624 -0.279 ----- 0.262 0.727 0.002 RESID 438 (K): -0.008 -0.155 ----- 0.036 -0.213 0.045 RESID 439 (F): 3.395 0.030 ----- -0.192 0.170 0.482 RESID 440 (N): -1.052 ----- ----- 0.011 -0.226 -0.719 RESID 441 (I): -3.174 -0.085 ----- 1.476 2.026 0.801 RESID 442 (K): -4.082 -0.191 ----- 0.862 -0.320 0.516 RESID 443 (L): -3.497 0.199 ----- 0.572 0.937 0.111 RESID 444 (L): -5.696 -0.438 ----- 0.901 -3.189 0.060 RESID 445 (I): 4.303 ----- ----- 0.082 -1.089 0.737 RESID 446 (P): ----- 0.192 ----- 1.663 0.289 ----- RESID 447 (V): 0.111 -0.008 ----- 0.676 0.459 0.210 RESID 448 (A): 1.091 -0.164 ----- 0.994 -0.445 -0.064 RESID 449 (E): -2.802 0.179 ----- -0.551 -0.495 -0.235 RESID 450 (G): 3.679 ----- ----- 0.912 ----- 0.304 RESID 451 (M): 1.140 0.141 ----- -1.265 -0.353 0.263 RESID 452 (N): -0.411 0.164 ----- -0.711 1.985 0.338 RESID 453 (E): 1.826 0.994 ----- -1.091 1.311 0.079 RESID 454 (I): 4.216 1.157 ----- 0.625 -0.480 0.180 RESID 455 (W): 4.467 -0.635 ----- -1.352 -0.848 1.848 RESID 456 (L): 1.683 0.752 ----- 0.018 -0.300 1.616 RESID 457 (R): 2.158 0.869 ----- -0.346 1.337 1.380 RESID 458 (C): 1.698 -0.092 ----- -1.271 1.913 -0.049 RESID 459 (D): -5.016 -0.072 ----- 1.806 0.768 0.038 RESID 460 (N): -4.661 -0.354 ----- -0.624 1.765 -0.519 RESID 461 (E): 0.729 ----- ----- 0.960 0.400 0.161 RESID 462 (K): 0.748 0.637 ----- 1.163 0.231 -0.094 RESID 463 (Q): 3.171 0.123 ----- -0.282 4.117 0.080 RESID 464 (Y): -2.625 0.377 ----- 0.677 0.806 0.721 RESID 465 (A): -0.740 -0.092 ----- 0.811 0.632 0.760 RESID 466 (H): -4.486 -0.295 ----- 1.077 -1.198 0.379 RESID 467 (W): 1.060 -0.785 ----- 1.221 -1.750 0.551 RESID 468 (M): 5.139 0.147 ----- 2.014 0.638 0.693 RESID 469 (A): -1.371 -0.644 ----- 1.773 2.021 0.317 RESID 470 (A): -3.746 -0.195 ----- 0.389 -1.087 -0.718 RESID 471 (C): 0.598 -0.094 ----- 0.621 0.133 -0.117 RESID 472 (R): 0.189 -0.312 ----- 1.209 -0.038 1.012 RESID 473 (L): -0.056 -0.239 ----- 2.017 -1.379 -0.982 RESID 474 (A): 1.673 0.355 ----- 0.868 1.752 -0.377 RESID 475 (S): -0.306 0.513 ----- 0.359 0.728 -0.373 RESID 476 (K): 0.976 0.471 ----- -2.085 -0.030 -0.369 RESID 477 (G): 2.074 ----- ----- 1.001 ----- 0.569 RESID 478 (K): 0.754 0.149 ----- 0.408 0.822 0.387 RESID 479 (T): -5.546 0.437 ----- -1.778 2.182 -0.106 RESID 480 (M): -1.806 -0.486 ----- 1.951 1.650 0.547 RESID 481 (A): -3.163 0.132 ----- -1.629 0.153 -0.364 RESID 482 (D): 4.557 ----- ----- ----- 5.366 -0.546 RESID 483 (S): ----- 0.089 ----- -0.215 -0.190 ----- RESID 484 (S): 2.064 -0.164 ----- 0.767 1.461 0.417 RESID 485 (Y): 0.883 -0.242 ----- 2.038 -0.619 0.084 RESID 486 (N): -2.112 -0.045 ----- 0.376 -0.059 0.569 RESID 487 (L): 0.661 -0.103 ----- 0.478 -0.574 -0.791 RESID 488 (E): 2.146 -0.020 ----- 0.224 0.107 0.310 RESID 489 (V): 2.740 -0.620 ----- 1.959 0.251 0.452 RESID 490 (Q): -1.329 -0.236 ----- 0.563 0.152 -0.268 RESID 491 (N): 2.686 -0.220 ----- 0.713 -0.439 0.796 RESID 492 (I): 2.184 ----- ----- 3.215 1.011 1.018 RESID 493 (L): -1.376 0.057 ----- 0.623 -0.144 0.268 RESID 494 (S): 0.738 0.213 ----- 1.324 -0.038 0.749 RESID 495 (F): -0.272 0.394 ----- -1.174 -0.065 -0.670 RESID 496 (L): 1.796 -0.220 ----- 0.714 1.746 0.362 RESID 497 (K): -3.175 -0.149 ----- -0.516 -0.458 0.010 RESID 498 (M): 2.311 -0.266 ----- 0.858 0.180 -0.215 RESID 499 (Q): 0.170 0.225 ----- -2.214 ----- -1.062 DATA CS_STAT_INFO N RMS: 3.137 ppm Count: 128 Average Difference: -0.282 +/- 3.137 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 128 Average Difference: -0.042 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 133 Average Difference: -0.247 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.354 ppm Count: 127 Average Difference: -0.506 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 128 Average Difference: -0.174 +/- 0.565 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.705 -0.580 RESID 365 (H): CA 55.015 55.015 56.657 -1.642 RESID 365 (H): CB 31.929 31.929 29.578 2.351 RESID 366 (M): N 120.431 120.431 119.701 0.730 RESID 366 (M): HA 4.345 4.345 4.583 -0.238 RESID 366 (M): CA 55.337 55.337 56.042 -0.705 RESID 366 (M): CB 32.668 32.668 34.187 -1.519 RESID 366 (M): H 8.373 8.373 7.953 0.420 RESID 367 (G): N 109.318 109.318 109.809 -0.491 RESID 367 (G): CA 45.457 45.457 44.896 0.561 RESID 367 (G): H 8.224 8.224 7.621 0.603 RESID 368 (D): N 120.307 120.307 122.714 -2.407 RESID 368 (D): HA 4.600 4.600 4.833 -0.233 RESID 368 (D): CA 54.513 54.513 54.368 0.145 RESID 368 (D): CB 41.326 41.326 41.560 -0.234 RESID 368 (D): H 8.199 8.199 8.487 -0.288 RESID 369 (I): N 120.668 120.668 119.216 1.452 RESID 369 (I): HA 4.218 4.218 4.347 -0.129 RESID 369 (I): CA 61.584 61.584 59.793 1.791 RESID 369 (I): CB 38.768 38.768 37.364 1.404 RESID 369 (I): H 8.138 8.138 8.225 -0.087 RESID 370 (T): N 117.564 117.564 114.232 3.332 RESID 370 (T): HA 4.322 4.322 4.410 -0.088 RESID 370 (T): CA 62.332 62.332 60.982 1.350 RESID 370 (T): CB 69.946 69.946 69.981 -0.035 RESID 370 (T): H 8.230 8.230 7.681 0.549 RESID 371 (S): N 118.467 118.467 116.040 2.427 RESID 371 (S): HA 4.445 4.445 4.722 -0.277 RESID 371 (S): CA 58.274 58.274 57.382 0.892 RESID 371 (S): CB 63.996 63.996 64.766 -0.770 RESID 371 (S): H 8.158 8.158 8.322 -0.164 RESID 372 (I): N 123.959 123.959 120.650 3.309 RESID 372 (I): CA 58.716 58.716 64.202 -5.486 RESID 372 (I): CB 38.919 38.919 36.397 2.522 RESID 372 (I): H 8.112 8.112 8.681 -0.569 RESID 373 (P): HA 4.352 4.352 4.525 -0.173 RESID 373 (P): CA 63.181 63.181 61.590 1.591 RESID 373 (P): CB 31.707 31.707 30.036 1.671 RESID 374 (E): N 119.349 119.349 119.943 -0.594 RESID 374 (E): HA 4.787 4.787 4.456 0.331 RESID 374 (E): CA 55.317 55.317 55.977 -0.660 RESID 374 (E): CB 33.591 33.591 30.312 3.279 RESID 374 (E): H 8.017 8.017 7.777 0.240 RESID 375 (L): N 122.288 122.288 127.489 -5.201 RESID 375 (L): HA 4.478 4.478 4.518 -0.040 RESID 375 (L): CA 53.930 53.930 55.343 -1.413 RESID 375 (L): CB 44.656 44.656 43.128 1.528 RESID 375 (L): H 8.036 8.036 8.330 -0.294 RESID 376 (A): N 125.461 125.461 127.331 -1.870 RESID 376 (A): HA 5.246 5.246 4.863 0.383 RESID 376 (A): CA 51.745 51.745 51.494 0.251 RESID 376 (A): CB 21.586 21.586 21.979 -0.393 RESID 376 (A): H 8.181 8.181 8.235 -0.054 RESID 377 (D): N 122.242 122.242 118.427 3.815 RESID 377 (D): HA 4.319 4.319 4.463 -0.144 RESID 377 (D): CA 53.752 53.752 53.426 0.326 RESID 377 (D): CB 46.639 46.639 44.573 2.066 RESID 377 (D): H 8.326 8.326 8.865 -0.539 RESID 378 (Y): N 118.961 118.961 118.414 0.547 RESID 378 (Y): HA 5.391 5.391 4.644 0.747 RESID 378 (Y): CA 59.581 59.581 57.480 2.101 RESID 378 (Y): CB 39.023 39.023 38.316 0.707 RESID 378 (Y): H 8.869 8.869 7.043 1.826 RESID 379 (I): N 125.214 125.214 122.468 2.746 RESID 379 (I): HA 4.330 4.330 4.449 -0.119 RESID 379 (I): CA 58.732 58.732 59.632 -0.900 RESID 379 (I): CB 40.976 40.976 41.834 -0.857 RESID 379 (I): H 8.608 8.608 8.384 0.224 RESID 380 (K): N 122.917 122.917 125.234 -2.317 RESID 380 (K): HA 5.112 5.112 5.019 0.093 RESID 380 (K): CA 55.836 55.836 54.931 0.905 RESID 380 (K): CB 35.025 35.025 35.369 -0.344 RESID 380 (K): H 7.424 7.424 8.362 -0.938 RESID 381 (V): N 122.839 122.839 123.695 -0.856 RESID 381 (V): HA 5.263 5.263 4.466 0.797 RESID 381 (V): CA 61.516 61.516 60.081 1.435 RESID 381 (V): CB 35.148 35.148 35.502 -0.354 RESID 381 (V): H 9.223 9.223 7.915 1.308 RESID 382 (F): N 129.509 129.509 125.110 4.399 RESID 382 (F): HA 4.843 4.843 4.900 -0.057 RESID 382 (F): CA 55.505 55.505 55.498 0.007 RESID 382 (F): CB 42.862 42.862 40.179 2.683 RESID 382 (F): H 9.451 9.451 8.025 1.426 RESID 383 (K): N 126.417 126.417 125.723 0.694 RESID 383 (K): CA 52.841 52.841 52.421 0.420 RESID 383 (K): CB 33.219 33.219 32.294 0.925 RESID 383 (K): H 7.582 7.582 8.463 -0.881 RESID 384 (P): CA 63.697 63.697 63.422 0.275 RESID 384 (P): CB 31.969 31.969 32.084 -0.115 RESID 385 (K): N 118.026 118.026 116.577 1.449 RESID 385 (K): HA 4.215 4.215 3.977 0.238 RESID 385 (K): CA 56.345 56.345 56.985 -0.640 RESID 385 (K): CB 33.033 33.033 32.623 0.410 RESID 385 (K): H 8.138 8.138 7.975 0.163 RESID 386 (K): N 120.816 120.816 123.221 -2.405 RESID 386 (K): HA 4.186 4.186 4.194 -0.008 RESID 386 (K): CA 56.862 56.862 56.878 -0.016 RESID 386 (K): CB 32.827 32.827 32.768 0.059 RESID 386 (K): H 7.727 7.727 8.277 -0.550 RESID 387 (L): N 121.214 121.214 121.069 0.145 RESID 387 (L): HA 4.168 4.168 4.297 -0.129 RESID 387 (L): CA 56.508 56.508 56.763 -0.255 RESID 387 (L): CB 41.642 41.642 41.537 0.105 RESID 387 (L): H 8.241 8.241 7.999 0.242 RESID 388 (T): N 112.798 112.798 112.428 0.370 RESID 388 (T): HA 4.313 4.313 4.417 -0.104 RESID 388 (T): CA 61.795 61.795 61.760 0.035 RESID 388 (T): CB 69.875 69.875 69.697 0.178 RESID 388 (T): H 7.700 7.700 8.057 -0.357 RESID 389 (L): N 124.091 124.091 112.912 11.179 RESID 389 (L): HA 4.354 4.354 4.680 -0.326 RESID 389 (L): CA 55.533 55.533 54.456 1.077 RESID 389 (L): CB 42.298 42.298 42.758 -0.460 RESID 389 (L): H 8.260 8.260 7.795 0.465 RESID 390 (K): N 121.153 121.153 122.702 -1.549 RESID 390 (K): HA 4.320 4.320 4.012 0.308 RESID 390 (K): CA 56.211 56.211 57.641 -1.430 RESID 390 (K): CB 33.675 33.675 32.412 1.263 RESID 390 (K): H 8.202 8.202 7.842 0.360 RESID 391 (G): N 107.270 107.270 111.187 -3.917 RESID 391 (G): CA 44.875 44.875 45.583 -0.708 RESID 391 (G): H 7.876 7.876 8.225 -0.349 RESID 392 (Y): N 118.471 118.471 125.025 -6.554 RESID 392 (Y): HA 4.446 4.446 4.426 0.020 RESID 392 (Y): CA 59.047 59.047 60.089 -1.042 RESID 392 (Y): CB 39.825 39.825 36.893 2.932 RESID 392 (Y): H 8.183 8.183 8.477 -0.294 RESID 393 (K): N 122.833 122.833 124.489 -1.656 RESID 393 (K): HA 4.515 4.515 4.708 -0.193 RESID 393 (K): CA 55.174 55.174 54.865 0.309 RESID 393 (K): CB 35.720 35.720 34.302 1.418 RESID 393 (K): H 8.731 8.731 7.770 0.961 RESID 394 (Q): N 124.759 124.759 119.052 5.707 RESID 394 (Q): HA 4.678 4.678 5.085 -0.407 RESID 394 (Q): CA 56.607 56.607 55.082 1.525 RESID 394 (Q): CB 31.048 31.048 30.634 0.414 RESID 394 (Q): H 8.776 8.776 8.503 0.273 RESID 395 (Y): N 125.112 125.112 123.465 1.647 RESID 395 (Y): HA 5.074 5.074 5.233 -0.159 RESID 395 (Y): CA 57.164 57.164 55.470 1.694 RESID 395 (Y): CB 42.672 42.672 41.775 0.897 RESID 395 (Y): H 8.774 8.774 8.360 0.414 RESID 396 (W): N 122.638 122.638 124.235 -1.597 RESID 396 (W): HA 4.682 4.682 5.124 -0.442 RESID 396 (W): CA 57.218 57.218 54.109 3.108 RESID 396 (W): CB 29.504 29.504 28.765 0.739 RESID 396 (W): H 8.975 8.975 8.150 0.825 RESID 397 (C): N 127.146 127.146 124.280 2.866 RESID 397 (C): CA 57.367 57.367 58.943 -1.576 RESID 397 (C): CB 31.706 31.706 29.596 2.111 RESID 397 (C): H 8.804 8.804 8.863 -0.059 RESID 398 (T): N 110.578 110.578 115.428 -4.850 RESID 398 (T): HA 5.358 5.358 4.975 0.383 RESID 398 (T): CA 58.704 58.704 61.210 -2.506 RESID 398 (T): CB 71.833 71.833 70.525 1.308 RESID 398 (T): H 9.090 9.090 7.804 1.286 RESID 399 (F): N 127.322 127.322 126.263 1.059 RESID 399 (F): HA 4.953 4.953 4.528 0.425 RESID 399 (F): CA 56.246 56.246 58.422 -2.176 RESID 399 (F): CB 42.185 42.185 40.166 2.019 RESID 399 (F): H 8.846 8.846 8.233 0.613 RESID 400 (K): N 125.391 125.391 121.961 3.430 RESID 400 (K): HA 4.527 4.527 4.748 -0.221 RESID 400 (K): CA 55.977 55.977 54.650 1.327 RESID 400 (K): CB 35.915 35.915 35.374 0.541 RESID 400 (K): H 8.252 8.252 7.905 0.347 RESID 401 (D): N 125.083 125.083 119.344 5.739 RESID 401 (D): HA 4.078 4.078 4.265 -0.187 RESID 401 (D): CA 57.483 57.483 56.817 0.666 RESID 401 (D): CB 39.521 39.521 39.965 -0.444 RESID 401 (D): H 9.408 9.408 8.897 0.511 RESID 402 (T): N 112.024 112.024 116.383 -4.359 RESID 402 (T): HA 4.767 4.767 4.475 0.292 RESID 402 (T): CA 60.811 60.811 61.484 -0.673 RESID 402 (T): CB 68.823 68.823 69.086 -0.263 RESID 402 (T): H 8.224 8.224 8.227 -0.003 RESID 403 (S): N 116.142 116.142 116.663 -0.521 RESID 403 (S): HA 5.428 5.428 4.711 0.717 RESID 403 (S): CA 58.297 58.297 57.378 0.919 RESID 403 (S): CB 66.409 66.409 66.416 -0.007 RESID 403 (S): H 8.197 8.197 7.776 0.421 RESID 404 (I): N 122.292 122.292 122.569 -0.277 RESID 404 (I): HA 4.929 4.929 3.983 0.946 RESID 404 (I): CA 59.804 59.804 59.781 0.023 RESID 404 (I): CB 41.420 41.420 39.723 1.697 RESID 404 (I): H 8.411 8.411 8.085 0.326 RESID 405 (S): N 122.244 122.244 117.719 4.525 RESID 405 (S): HA 4.966 4.966 4.608 0.358 RESID 405 (S): CA 57.735 57.735 57.527 0.208 RESID 405 (S): CB 65.388 65.388 65.412 -0.024 RESID 405 (S): H 8.752 8.752 8.254 0.498 RESID 406 (C): N 120.004 120.004 125.924 -5.920 RESID 406 (C): HA 4.967 4.967 4.338 0.629 RESID 406 (C): CA 57.058 57.058 57.378 -0.320 RESID 406 (C): CB 29.440 29.440 29.314 0.126 RESID 406 (C): H 8.470 8.470 8.177 0.293 RESID 407 (Y): N 122.704 122.704 123.173 -0.469 RESID 407 (Y): HA 5.023 5.023 4.436 0.587 RESID 407 (Y): CA 56.983 56.983 57.666 -0.683 RESID 407 (Y): CB 41.574 41.574 41.507 0.067 RESID 407 (Y): H 10.013 10.013 7.710 2.303 RESID 408 (K): N 121.897 121.897 122.869 -0.972 RESID 408 (K): HA 4.346 4.346 4.565 -0.219 RESID 408 (K): CA 60.019 60.019 57.951 2.068 RESID 408 (K): CB 32.712 32.712 34.259 -1.547 RESID 408 (K): H 9.734 9.734 8.707 1.027 RESID 409 (S): N 106.720 106.720 112.167 -5.447 RESID 409 (S): HA 4.776 4.776 4.810 -0.034 RESID 409 (S): CA 57.180 57.180 57.269 -0.089 RESID 409 (S): CB 65.870 65.870 65.868 0.002 RESID 409 (S): H 7.518 7.518 7.705 -0.187 RESID 410 (K): N 122.302 122.302 120.496 1.806 RESID 410 (K): CA 59.234 59.234 57.871 1.363 RESID 410 (K): CB 32.299 32.299 32.511 -0.212 RESID 410 (K): H 8.195 8.195 8.688 -0.494 RESID 411 (E): N 118.983 118.983 118.471 0.512 RESID 411 (E): HA 4.782 4.782 4.125 0.657 RESID 411 (E): CA 59.535 59.535 58.227 1.308 RESID 411 (E): CB 28.688 28.688 29.784 -1.096 RESID 411 (E): H 8.752 8.752 8.283 0.469 RESID 412 (E): N 118.384 118.384 114.527 3.857 RESID 412 (E): HA 4.493 4.493 4.046 0.447 RESID 412 (E): CA 55.789 55.789 56.743 -0.954 RESID 412 (E): CB 30.005 30.005 28.701 1.304 RESID 412 (E): H 7.234 7.234 8.135 -0.901 RESID 413 (S): N 114.767 114.767 112.391 2.376 RESID 413 (S): CA 59.764 59.764 60.888 -1.124 RESID 413 (S): CB 62.965 62.965 63.566 -0.601 RESID 413 (S): H 7.382 7.382 8.496 -1.114 RESID 414 (S): N 114.496 114.496 112.692 1.804 RESID 414 (S): HA 4.560 4.560 4.503 0.057 RESID 414 (S): CA 58.574 58.574 58.168 0.406 RESID 414 (S): CB 63.829 63.829 64.622 -0.793 RESID 414 (S): H 7.682 7.682 8.114 -0.432 RESID 415 (G): N 111.107 111.107 110.563 0.544 RESID 415 (G): CA 44.233 44.233 44.735 -0.502 RESID 415 (G): H 7.918 7.918 7.799 0.119 RESID 416 (T): N 120.214 120.214 115.569 4.645 RESID 416 (T): CB 70.035 70.035 70.390 -0.355 RESID 416 (T): H 8.622 8.622 8.010 0.612 RESID 417 (P): HA 4.475 4.475 3.958 0.517 RESID 417 (P): CA 63.045 63.045 63.519 -0.474 RESID 417 (P): CB 31.578 31.578 31.681 -0.103 RESID 418 (A): N 125.591 125.591 125.663 -0.072 RESID 418 (A): HA 3.956 3.956 3.921 0.035 RESID 418 (A): CA 54.535 54.535 53.620 0.915 RESID 418 (A): CB 18.907 18.907 19.287 -0.380 RESID 418 (A): H 8.288 8.288 8.206 0.082 RESID 419 (H): N 108.119 108.119 114.197 -6.078 RESID 419 (H): HA 4.622 4.622 4.535 0.087 RESID 419 (H): CA 54.580 54.580 55.521 -0.941 RESID 419 (H): CB 34.219 34.219 32.142 2.078 RESID 419 (H): H 7.072 7.072 7.680 -0.608 RESID 420 (Q): N 123.083 123.083 125.174 -2.091 RESID 420 (Q): HA 5.155 5.155 4.564 0.591 RESID 420 (Q): CA 55.504 55.504 54.705 0.799 RESID 420 (Q): CB 32.490 32.490 29.790 2.700 RESID 420 (Q): H 8.669 8.669 8.573 0.096 RESID 421 (M): N 122.330 122.330 119.865 2.465 RESID 421 (M): HA 4.621 4.621 4.603 0.018 RESID 421 (M): CA 54.892 54.892 54.254 0.638 RESID 421 (M): CB 35.650 35.650 34.357 1.293 RESID 421 (M): H 8.995 8.995 8.033 0.962 RESID 422 (N): N 123.220 123.220 119.945 3.275 RESID 422 (N): HA 4.948 4.948 4.712 0.236 RESID 422 (N): CA 52.631 52.631 52.759 -0.128 RESID 422 (N): CB 38.739 38.739 38.851 -0.112 RESID 422 (N): H 8.728 8.728 8.523 0.205 RESID 423 (L): N 126.072 126.072 123.918 2.154 RESID 423 (L): HA 4.116 4.116 4.265 -0.149 RESID 423 (L): CA 56.613 56.613 55.343 1.270 RESID 423 (L): CB 42.457 42.457 41.448 1.009 RESID 423 (L): H 8.942 8.942 8.379 0.563 RESID 424 (R): N 121.977 121.977 117.310 4.667 RESID 424 (R): HA 4.372 4.372 4.038 0.334 RESID 424 (R): CA 59.034 59.034 56.747 2.287 RESID 424 (R): CB 29.610 29.610 30.061 -0.451 RESID 424 (R): H 8.000 8.000 8.047 -0.047 RESID 425 (G): N 114.852 114.852 110.578 4.274 RESID 425 (G): CA 45.810 45.810 45.254 0.556 RESID 425 (G): H 9.033 9.033 8.774 0.259 RESID 426 (C): N 117.102 117.102 117.418 -0.316 RESID 426 (C): HA 4.899 4.899 4.595 0.304 RESID 426 (C): CA 57.760 57.760 57.688 0.072 RESID 426 (C): CB 28.824 28.824 29.080 -0.256 RESID 426 (C): H 8.248 8.248 7.715 0.533 RESID 427 (E): N 119.501 119.501 122.338 -2.837 RESID 427 (E): HA 4.777 4.777 4.592 0.185 RESID 427 (E): CA 55.391 55.391 55.339 0.052 RESID 427 (E): CB 31.938 31.938 32.684 -0.747 RESID 427 (E): H 8.449 8.449 8.897 -0.448 RESID 428 (V): N 125.286 125.286 121.250 4.036 RESID 428 (V): HA 4.890 4.890 4.867 0.023 RESID 428 (V): CA 60.752 60.752 60.844 -0.092 RESID 428 (V): CB 33.975 33.975 35.391 -1.416 RESID 428 (V): H 8.624 8.624 8.315 0.309 RESID 429 (T): N 124.132 124.132 122.487 1.645 RESID 429 (T): CA 59.338 59.338 59.562 -0.224 RESID 429 (T): CB 72.021 72.021 69.684 2.337 RESID 429 (T): H 9.247 9.247 8.305 0.942 RESID 430 (P): HA 4.649 4.649 4.698 -0.049 RESID 430 (P): CA 62.738 62.738 62.795 -0.057 RESID 430 (P): CB 33.568 33.568 32.454 1.114 RESID 431 (D): N 122.066 122.066 123.605 -1.539 RESID 431 (D): HA 4.647 4.647 4.947 -0.300 RESID 431 (D): CA 54.669 54.669 54.384 0.285 RESID 431 (D): CB 42.105 42.105 42.022 0.083 RESID 431 (D): H 8.250 8.250 8.450 -0.200 RESID 432 (V): N 121.874 121.874 122.953 -1.079 RESID 432 (V): HA 4.499 4.499 4.718 -0.219 RESID 432 (V): CA 60.088 60.088 59.424 0.664 RESID 432 (V): CB 35.032 35.032 34.471 0.561 RESID 432 (V): H 8.305 8.305 8.076 0.229 RESID 433 (N): N 124.366 124.366 127.618 -3.252 RESID 433 (N): HA 4.682 4.682 4.928 -0.246 RESID 433 (N): CA 52.761 52.761 52.029 0.732 RESID 433 (N): CB 40.279 40.279 39.365 0.914 RESID 433 (N): H 8.637 8.637 7.965 0.672 RESID 434 (I): N 126.786 126.786 122.847 3.939 RESID 434 (I): HA 3.371 3.371 3.705 -0.335 RESID 434 (I): CA 64.518 64.518 63.142 1.376 RESID 434 (I): CB 37.175 37.175 36.763 0.412 RESID 434 (I): H 8.943 8.943 8.780 0.163 RESID 435 (S): N 118.305 118.305 116.925 1.380 RESID 435 (S): CA 61.633 61.633 60.947 0.686 RESID 435 (S): CB 62.435 62.435 62.832 -0.397 RESID 435 (S): H 8.578 8.578 8.316 0.262 RESID 436 (G): N 107.443 107.443 106.927 0.516 RESID 436 (G): CA 44.861 44.861 44.406 0.455 RESID 436 (G): H 7.620 7.620 7.500 0.120 RESID 437 (Q): N 116.895 116.895 117.236 -0.341 RESID 437 (Q): HA 3.290 3.290 3.405 -0.115 RESID 437 (Q): CA 56.701 56.701 56.634 0.067 RESID 437 (Q): CB 26.745 26.745 25.889 0.856 RESID 437 (Q): H 7.798 7.798 7.630 0.168 RESID 438 (K): N 119.308 119.308 120.072 -0.764 RESID 438 (K): HA 4.142 4.142 4.354 -0.212 RESID 438 (K): CA 55.043 55.043 54.469 0.574 RESID 438 (K): CB 33.945 33.945 32.075 1.870 RESID 438 (K): H 7.522 7.522 7.454 0.068 RESID 439 (F): N 125.905 125.905 121.384 4.521 RESID 439 (F): HA 4.211 4.211 4.131 0.080 RESID 439 (F): CA 55.639 55.639 55.897 -0.258 RESID 439 (F): CB 38.929 38.929 37.248 1.681 RESID 439 (F): H 8.461 8.461 7.617 0.844 RESID 440 (N): N 120.787 120.787 121.373 -0.586 RESID 440 (N): CA 51.913 51.913 52.120 -0.207 RESID 440 (N): CB 40.803 40.803 42.120 -1.317 RESID 440 (N): H 7.638 7.638 8.196 -0.558 RESID 441 (I): N 123.421 123.421 124.729 -1.308 RESID 441 (I): HA 4.171 4.171 4.374 -0.203 RESID 441 (I): CA 61.567 61.567 59.947 1.620 RESID 441 (I): CB 41.487 41.487 40.471 1.016 RESID 441 (I): H 9.550 9.550 8.814 0.736 RESID 442 (K): N 126.267 126.267 128.673 -2.406 RESID 442 (K): HA 4.462 4.462 4.668 -0.206 RESID 442 (K): CA 56.383 56.383 55.835 0.548 RESID 442 (K): CB 32.987 32.987 32.638 0.349 RESID 442 (K): H 8.703 8.703 8.534 0.169 RESID 443 (L): N 125.194 125.194 128.313 -3.119 RESID 443 (L): HA 5.272 5.272 4.890 0.382 RESID 443 (L): CA 53.349 53.349 53.457 -0.108 RESID 443 (L): CB 44.704 44.704 42.182 2.522 RESID 443 (L): H 9.223 9.223 8.438 0.785 RESID 444 (L): N 122.753 122.753 128.448 -5.695 RESID 444 (L): HA 5.014 5.014 5.210 -0.196 RESID 444 (L): CA 53.918 53.918 53.200 0.718 RESID 444 (L): CB 43.624 43.624 46.569 -2.945 RESID 444 (L): H 8.420 8.420 8.026 0.394 RESID 445 (I): N 125.584 125.584 122.443 3.141 RESID 445 (I): CA 58.285 58.285 58.315 -0.029 RESID 445 (I): CB 41.036 41.036 41.839 -0.803 RESID 445 (I): H 9.010 9.010 7.953 1.057 RESID 446 (P): HA 4.919 4.919 4.776 0.143 RESID 446 (P): CA 64.033 64.033 62.479 1.554 RESID 446 (P): CB 31.947 31.947 30.958 0.989 RESID 447 (V): N 119.780 119.780 120.795 -1.015 RESID 447 (V): HA 4.503 4.503 4.424 0.079 RESID 447 (V): CA 60.342 60.342 59.838 0.504 RESID 447 (V): CB 35.266 35.266 33.871 1.395 RESID 447 (V): H 8.304 8.304 7.728 0.576 RESID 448 (A): N 125.178 125.178 122.190 2.988 RESID 448 (A): HA 3.975 3.975 4.167 -0.192 RESID 448 (A): CA 55.561 55.561 54.391 1.170 RESID 448 (A): CB 17.988 17.988 18.451 -0.463 RESID 448 (A): H 8.526 8.526 8.288 0.238 RESID 449 (E): N 114.625 114.625 118.456 -3.831 RESID 449 (E): HA 4.290 4.290 4.124 0.166 RESID 449 (E): CA 56.731 56.731 57.391 -0.660 RESID 449 (E): CB 29.260 29.260 29.879 -0.619 RESID 449 (E): H 8.402 8.402 8.611 -0.209 RESID 450 (G): N 109.432 109.432 106.152 3.280 RESID 450 (G): CA 45.837 45.837 44.850 0.987 RESID 450 (G): H 7.711 7.711 7.808 -0.097 RESID 451 (M): N 121.382 121.382 120.066 1.316 RESID 451 (M): HA 5.076 5.076 4.877 0.199 RESID 451 (M): CA 53.860 53.860 54.933 -1.073 RESID 451 (M): CB 35.942 35.942 36.623 -0.681 RESID 451 (M): H 8.355 8.355 8.007 0.348 RESID 452 (N): N 123.538 123.538 123.236 0.302 RESID 452 (N): HA 4.953 4.953 4.772 0.181 RESID 452 (N): CA 51.748 51.748 52.157 -0.409 RESID 452 (N): CB 40.642 40.642 38.433 2.209 RESID 452 (N): H 9.338 9.338 8.832 0.506 RESID 453 (E): N 125.978 125.978 124.686 1.292 RESID 453 (E): HA 5.344 5.344 3.862 1.482 RESID 453 (E): CA 55.273 55.273 56.291 -1.018 RESID 453 (E): CB 31.743 31.743 29.639 2.104 RESID 453 (E): H 8.168 8.168 8.131 0.037 RESID 454 (I): N 126.776 126.776 125.876 0.900 RESID 454 (I): HA 4.566 4.566 3.818 0.748 RESID 454 (I): CA 60.048 60.048 59.337 0.712 RESID 454 (I): CB 42.262 42.262 39.644 2.618 RESID 454 (I): H 9.000 9.000 7.274 1.726 RESID 455 (W): N 125.987 125.987 126.475 -0.488 RESID 455 (W): HA 4.592 4.592 4.969 -0.377 RESID 455 (W): CA 53.790 53.790 55.009 -1.219 RESID 455 (W): CB 31.386 31.386 30.924 0.462 RESID 455 (W): H 9.278 9.278 8.012 1.266 RESID 456 (L): N 120.912 120.912 120.073 0.839 RESID 456 (L): HA 5.362 5.362 4.680 0.682 RESID 456 (L): CA 53.216 53.216 53.376 -0.160 RESID 456 (L): CB 43.594 43.594 42.652 0.942 RESID 456 (L): H 9.534 9.534 8.117 1.417 RESID 457 (R): N 123.669 123.669 121.275 2.394 RESID 457 (R): HA 5.271 5.271 4.468 0.803 RESID 457 (R): CA 55.417 55.417 55.986 -0.569 RESID 457 (R): CB 33.262 33.262 31.879 1.383 RESID 457 (R): H 9.439 9.439 8.680 0.759 RESID 458 (C): N 125.273 125.273 121.823 3.450 RESID 458 (C): HA 4.698 4.698 5.135 -0.437 RESID 458 (C): CA 58.792 58.792 58.035 0.757 RESID 458 (C): CB 30.403 30.403 30.697 -0.294 RESID 458 (C): H 8.652 8.652 8.403 0.249 RESID 459 (D): N 119.661 119.661 123.853 -4.192 RESID 459 (D): HA 4.740 4.740 4.777 -0.037 RESID 459 (D): CA 56.228 56.228 54.614 1.614 RESID 459 (D): CB 43.585 43.585 41.844 1.741 RESID 459 (D): H 9.116 9.116 8.943 0.173 RESID 460 (N): N 109.173 109.173 115.366 -6.193 RESID 460 (N): HA 4.372 4.372 4.605 -0.233 RESID 460 (N): CA 52.014 52.014 52.091 -0.077 RESID 460 (N): CB 40.811 40.811 39.951 0.860 RESID 460 (N): H 7.054 7.054 7.278 -0.224 RESID 461 (E): N 119.220 119.220 119.267 -0.047 RESID 461 (E): CA 60.044 60.044 58.933 1.111 RESID 461 (E): CB 29.768 29.768 29.389 0.379 RESID 461 (E): H 8.937 8.937 8.714 0.223 RESID 462 (K): N 120.647 120.647 119.134 1.513 RESID 462 (K): HA 4.645 4.645 3.974 0.671 RESID 462 (K): CA 60.536 60.536 59.626 0.910 RESID 462 (K): CB 32.228 32.228 31.865 0.363 RESID 462 (K): H 8.033 8.033 8.190 -0.157 RESID 463 (Q): N 121.938 121.938 118.881 3.057 RESID 463 (Q): HA 4.400 4.400 4.087 0.313 RESID 463 (Q): CA 59.395 59.395 58.936 0.459 RESID 463 (Q): CB 32.214 32.214 28.201 4.013 RESID 463 (Q): H 8.372 8.372 7.919 0.453 RESID 464 (Y): N 117.422 117.422 120.566 -3.144 RESID 464 (Y): HA 4.616 4.616 4.075 0.541 RESID 464 (Y): CA 61.677 61.677 60.969 0.708 RESID 464 (Y): CB 38.859 38.859 38.088 0.771 RESID 464 (Y): H 8.221 8.221 7.525 0.696 RESID 465 (A): N 120.655 120.655 117.564 3.091 RESID 465 (A): HA 3.715 3.715 4.022 -0.307 RESID 465 (A): CA 55.913 55.913 54.285 1.628 RESID 465 (A): CB 18.802 18.802 18.566 0.236 RESID 465 (A): H 8.637 8.637 7.568 1.069 RESID 466 (H): N 112.871 112.871 116.456 -3.585 RESID 466 (H): HA 4.141 4.141 4.601 -0.460 RESID 466 (H): CA 60.627 60.627 59.733 0.894 RESID 466 (H): CB 28.858 28.858 30.602 -1.744 RESID 466 (H): H 7.852 7.852 8.033 -0.181 RESID 467 (W): N 121.317 121.317 120.087 1.230 RESID 467 (W): HA 3.695 3.695 4.477 -0.782 RESID 467 (W): CA 62.342 62.342 61.032 1.310 RESID 467 (W): CB 27.505 27.505 29.237 -1.732 RESID 467 (W): H 8.668 8.668 7.907 0.761 RESID 468 (M): N 122.346 122.346 118.436 3.910 RESID 468 (M): HA 4.086 4.086 3.907 0.179 RESID 468 (M): CA 58.743 58.743 57.372 1.371 RESID 468 (M): CB 31.402 31.402 30.254 1.148 RESID 468 (M): H 9.790 9.790 7.943 1.847 RESID 469 (A): N 119.758 119.758 120.120 -0.362 RESID 469 (A): HA 3.705 3.705 4.352 -0.647 RESID 469 (A): CA 56.129 56.129 54.775 1.354 RESID 469 (A): CB 20.405 20.405 18.106 2.299 RESID 469 (A): H 7.702 7.702 8.016 -0.314 RESID 470 (A): N 119.233 119.233 120.239 -1.006 RESID 470 (A): HA 3.546 3.546 3.965 -0.419 RESID 470 (A): CA 55.821 55.821 54.367 1.454 RESID 470 (A): CB 16.732 16.732 18.470 -1.738 RESID 470 (A): H 7.156 7.156 8.223 -1.067 RESID 471 (C): N 116.736 116.736 117.397 -0.661 RESID 471 (C): HA 4.057 4.057 4.137 -0.080 RESID 471 (C): CA 64.571 64.571 62.684 1.887 RESID 471 (C): CB 27.393 27.393 26.354 1.039 RESID 471 (C): H 8.256 8.256 8.652 -0.396 RESID 472 (R): N 118.644 118.644 120.199 -1.555 RESID 472 (R): HA 3.734 3.734 4.111 -0.377 RESID 472 (R): CA 60.204 60.204 58.596 1.608 RESID 472 (R): CB 30.317 30.317 30.161 0.156 RESID 472 (R): H 8.403 8.403 7.936 0.467 RESID 473 (L): N 121.877 121.877 119.555 2.322 RESID 473 (L): HA 3.800 3.800 4.180 -0.380 RESID 473 (L): CA 59.855 59.855 57.893 1.962 RESID 473 (L): CB 40.420 40.420 40.898 -0.478 RESID 473 (L): H 7.916 7.916 7.519 0.397 RESID 474 (A): N 122.765 122.765 122.063 0.702 RESID 474 (A): HA 4.480 4.480 4.039 0.441 RESID 474 (A): CA 55.261 55.261 54.501 0.760 RESID 474 (A): CB 19.875 19.875 17.520 2.355 RESID 474 (A): H 8.393 8.393 8.564 -0.171 RESID 475 (S): N 113.613 113.613 112.324 1.289 RESID 475 (S): HA 4.782 4.782 4.331 0.451 RESID 475 (S): CA 61.090 61.090 60.128 0.962 RESID 475 (S): CB 63.612 63.612 63.391 0.222 RESID 475 (S): H 8.150 8.150 7.950 0.200 RESID 476 (K): N 118.734 118.734 118.140 0.594 RESID 476 (K): HA 4.553 4.553 4.167 0.386 RESID 476 (K): CA 55.144 55.144 57.154 -2.010 RESID 476 (K): CB 32.591 32.591 32.346 0.245 RESID 476 (K): H 7.239 7.239 8.119 -0.880 RESID 477 (G): N 107.818 107.818 106.735 1.083 RESID 477 (G): CA 45.986 45.986 44.724 1.262 RESID 477 (G): H 8.401 8.401 7.716 0.684 RESID 478 (K): N 120.938 120.938 120.991 -0.053 RESID 478 (K): HA 4.573 4.573 4.654 -0.081 RESID 478 (K): CA 54.847 54.847 54.877 -0.030 RESID 478 (K): CB 35.321 35.321 34.885 0.436 RESID 478 (K): H 8.142 8.142 7.730 0.412 RESID 479 (T): N 108.076 108.076 118.794 -10.718 RESID 479 (T): HA 4.671 4.671 4.240 0.431 RESID 479 (T): CA 59.191 59.191 61.803 -2.611 RESID 479 (T): CB 72.228 72.228 69.420 2.808 RESID 479 (T): H 7.926 7.926 8.451 -0.525 RESID 480 (M): N 116.403 116.403 120.869 -4.466 RESID 480 (M): HA 3.352 3.352 3.688 -0.336 RESID 480 (M): CA 57.947 57.947 55.318 2.630 RESID 480 (M): CB 33.920 33.920 31.129 2.791 RESID 480 (M): H 8.899 8.899 8.356 0.543 RESID 481 (A): N 117.786 117.786 122.282 -4.496 RESID 481 (A): HA 4.084 4.084 3.946 0.138 RESID 481 (A): CA 52.595 52.595 54.248 -1.653 RESID 481 (A): CB 19.062 19.062 18.829 0.233 RESID 481 (A): H 7.645 7.645 8.311 -0.666 RESID 482 (D): N 120.348 120.348 116.347 4.001 RESID 482 (D): CB 44.616 44.616 39.038 5.578 RESID 482 (D): H 7.887 7.887 8.439 -0.552 RESID 483 (S): HA 4.223 4.223 4.175 0.048 RESID 483 (S): CA 61.455 61.455 61.187 0.269 RESID 483 (S): CB 62.996 62.996 63.188 -0.193 RESID 484 (S): N 116.845 116.845 115.242 1.603 RESID 484 (S): HA 4.321 4.321 4.519 -0.198 RESID 484 (S): CA 60.584 60.584 60.119 0.465 RESID 484 (S): CB 64.314 64.314 63.560 0.754 RESID 484 (S): H 8.875 8.875 8.340 0.535 RESID 485 (Y): N 124.153 124.153 123.211 0.942 RESID 485 (Y): HA 3.880 3.880 4.156 -0.276 RESID 485 (Y): CA 63.314 63.314 60.980 2.334 RESID 485 (Y): CB 37.741 37.741 38.018 -0.277 RESID 485 (Y): H 8.018 8.018 8.584 -0.566 RESID 486 (N): N 115.339 115.339 117.188 -1.849 RESID 486 (N): HA 3.941 3.941 4.266 -0.325 RESID 486 (N): CA 56.706 56.706 55.572 1.134 RESID 486 (N): CB 38.056 38.056 38.042 0.014 RESID 486 (N): H 8.665 8.665 7.759 0.906 RESID 487 (L): N 119.454 119.454 120.556 -1.102 RESID 487 (L): HA 3.938 3.938 4.199 -0.261 RESID 487 (L): CA 57.670 57.670 56.972 0.697 RESID 487 (L): CB 41.568 41.568 42.339 -0.771 RESID 487 (L): H 7.105 7.105 7.643 -0.538 RESID 488 (E): N 121.189 121.189 119.680 1.509 RESID 488 (E): HA 4.030 4.030 4.039 -0.009 RESID 488 (E): CA 59.035 59.035 59.033 0.002 RESID 488 (E): CB 29.085 29.085 29.190 -0.105 RESID 488 (E): H 8.053 8.053 8.281 -0.228 RESID 489 (V): N 119.073 119.073 116.459 2.614 RESID 489 (V): HA 3.018 3.018 3.693 -0.675 RESID 489 (V): CA 67.322 67.322 65.453 1.869 RESID 489 (V): CB 31.659 31.659 31.495 0.164 RESID 489 (V): H 7.769 7.769 6.939 0.830 RESID 490 (Q): N 116.214 116.214 118.034 -1.820 RESID 490 (Q): HA 3.832 3.832 3.952 -0.120 RESID 490 (Q): CA 58.756 58.756 58.618 0.138 RESID 490 (Q): CB 28.112 28.112 27.735 0.376 RESID 490 (Q): H 7.542 7.542 7.929 -0.387 RESID 491 (N): N 120.003 120.003 118.225 1.778 RESID 491 (N): HA 4.419 4.419 4.657 -0.238 RESID 491 (N): CA 56.160 56.160 55.938 0.222 RESID 491 (N): CB 38.060 38.060 38.381 -0.321 RESID 491 (N): H 8.582 8.582 7.428 1.154 RESID 492 (I): N 122.365 122.365 120.682 1.683 RESID 492 (I): CA 65.753 65.753 62.659 3.094 RESID 492 (I): CB 38.146 38.146 36.887 1.259 RESID 492 (I): H 8.186 8.186 7.359 0.827 RESID 493 (L): N 119.597 119.597 120.848 -1.251 RESID 493 (L): HA 4.005 4.005 3.934 0.071 RESID 493 (L): CA 58.859 58.859 59.358 -0.498 RESID 493 (L): CB 41.536 41.536 41.851 -0.315 RESID 493 (L): H 8.224 8.224 8.719 -0.495 RESID 494 (S): N 114.884 114.884 113.556 1.328 RESID 494 (S): HA 4.430 4.430 4.209 0.221 RESID 494 (S): CA 62.072 62.072 60.941 1.131 RESID 494 (S): CB 62.703 62.703 62.545 0.158 RESID 494 (S): H 8.464 8.464 7.626 0.838 RESID 495 (F): N 123.047 123.047 122.103 0.944 RESID 495 (F): HA 4.377 4.377 4.348 0.029 RESID 495 (F): CA 60.913 60.913 61.787 -0.874 RESID 495 (F): CB 39.050 39.050 39.351 -0.301 RESID 495 (F): H 7.915 7.915 7.984 -0.069 RESID 496 (L): N 119.311 119.311 116.318 2.993 RESID 496 (L): HA 3.905 3.905 4.492 -0.587 RESID 496 (L): CA 57.601 57.601 57.556 0.045 RESID 496 (L): CB 41.901 41.901 41.291 0.610 RESID 496 (L): H 8.386 8.386 8.077 0.309 RESID 497 (K): N 117.550 117.550 121.060 -3.510 RESID 497 (K): HA 3.940 3.940 4.238 -0.298 RESID 497 (K): CA 58.275 58.275 58.949 -0.674 RESID 497 (K): CB 32.494 32.494 32.831 -0.337 RESID 497 (K): H 7.670 7.670 8.462 -0.792 RESID 498 (M): N 116.106 116.106 114.824 1.282 RESID 498 (M): HA 4.354 4.354 4.632 -0.278 RESID 498 (M): CA 55.994 55.994 54.922 1.072 RESID 498 (M): CB 32.772 32.772 33.400 -0.628 RESID 498 (M): H 7.421 7.421 7.689 -0.268 RESID 499 (Q): N 118.651 118.651 121.077 -2.426 RESID 499 (Q): HA 4.184 4.184 4.145 0.039 RESID 499 (Q): CA 55.308 55.308 58.287 -2.979 RESID 499 (Q): H 7.617 7.617 7.836 -0.219 N HA C CA CB H RESID 366 (M): 0.730 -0.238 ----- -0.705 -1.519 0.420 RESID 367 (G): -0.491 ----- ----- 0.561 ----- 0.603 RESID 368 (D): -2.407 -0.233 ----- 0.145 -0.234 -0.288 RESID 369 (I): 1.452 -0.129 ----- 1.791 1.404 -0.087 RESID 370 (T): 3.332 -0.088 ----- 1.350 -0.035 0.549 RESID 371 (S): 2.427 -0.277 ----- 0.892 -0.770 -0.164 RESID 372 (I): 3.309 ----- ----- -5.486 2.522 -0.569 RESID 373 (P): ----- -0.173 ----- 1.591 1.671 ----- RESID 374 (E): -0.594 0.331 ----- -0.660 3.279 0.240 RESID 375 (L): -5.201 -0.040 ----- -1.413 1.528 -0.294 RESID 376 (A): -1.870 0.383 ----- 0.251 -0.393 -0.054 RESID 377 (D): 3.815 -0.144 ----- 0.326 2.066 -0.539 RESID 378 (Y): 0.547 0.747 ----- 2.101 0.707 1.826 RESID 379 (I): 2.746 -0.119 ----- -0.900 -0.857 0.224 RESID 380 (K): -2.317 0.093 ----- 0.905 -0.344 -0.938 RESID 381 (V): -0.856 0.797 ----- 1.435 -0.354 1.308 RESID 382 (F): 4.399 -0.057 ----- 0.007 2.683 1.426 RESID 383 (K): 0.694 ----- ----- 0.420 0.925 -0.881 RESID 384 (P): ----- ----- ----- 0.275 -0.115 ----- RESID 385 (K): 1.449 0.238 ----- -0.640 0.410 0.163 RESID 386 (K): -2.405 -0.008 ----- -0.016 0.059 -0.550 RESID 387 (L): 0.145 -0.129 ----- -0.255 0.105 0.242 RESID 388 (T): 0.370 -0.104 ----- 0.035 0.178 -0.357 RESID 389 (L): 11.179 -0.326 ----- 1.077 -0.460 0.465 RESID 390 (K): -1.549 0.308 ----- -1.430 1.263 0.360 RESID 391 (G): -3.917 ----- ----- -0.708 ----- -0.349 RESID 392 (Y): -6.554 0.020 ----- -1.042 2.932 -0.294 RESID 393 (K): -1.656 -0.193 ----- 0.309 1.418 0.961 RESID 394 (Q): 5.707 -0.407 ----- 1.525 0.414 0.273 RESID 395 (Y): 1.647 -0.159 ----- 1.694 0.897 0.414 RESID 396 (W): -1.597 -0.442 ----- 3.108 0.739 0.825 RESID 397 (C): 2.866 ----- ----- -1.576 2.111 -0.059 RESID 398 (T): -4.850 0.383 ----- -2.506 1.308 1.286 RESID 399 (F): 1.059 0.425 ----- -2.176 2.019 0.613 RESID 400 (K): 3.430 -0.221 ----- 1.327 0.541 0.347 RESID 401 (D): 5.739 -0.187 ----- 0.666 -0.444 0.511 RESID 402 (T): -4.359 0.292 ----- -0.673 -0.263 -0.003 RESID 403 (S): -0.521 0.717 ----- 0.919 -0.007 0.421 RESID 404 (I): -0.277 0.946 ----- 0.023 1.697 0.326 RESID 405 (S): 4.525 0.358 ----- 0.208 -0.024 0.498 RESID 406 (C): -5.920 0.629 ----- -0.320 0.126 0.293 RESID 407 (Y): -0.469 0.587 ----- -0.683 0.067 2.303 RESID 408 (K): -0.972 -0.219 ----- 2.068 -1.547 1.027 RESID 409 (S): -5.447 -0.034 ----- -0.089 0.002 -0.187 RESID 410 (K): 1.806 ----- ----- 1.363 -0.212 -0.494 RESID 411 (E): 0.512 0.657 ----- 1.308 -1.096 0.469 RESID 412 (E): 3.857 0.447 ----- -0.954 1.304 -0.901 RESID 413 (S): 2.376 ----- ----- -1.124 -0.601 -1.114 RESID 414 (S): 1.804 0.057 ----- 0.406 -0.793 -0.432 RESID 415 (G): 0.544 ----- ----- -0.502 ----- 0.119 RESID 416 (T): 4.645 ----- ----- ----- -0.355 0.612 RESID 417 (P): ----- 0.517 ----- -0.474 -0.103 ----- RESID 418 (A): -0.072 0.035 ----- 0.915 -0.380 0.082 RESID 419 (H): -6.078 0.087 ----- -0.941 2.078 -0.608 RESID 420 (Q): -2.091 0.591 ----- 0.799 2.700 0.096 RESID 421 (M): 2.465 0.018 ----- 0.638 1.293 0.962 RESID 422 (N): 3.275 0.236 ----- -0.128 -0.112 0.205 RESID 423 (L): 2.154 -0.149 ----- 1.270 1.009 0.563 RESID 424 (R): 4.667 0.334 ----- 2.287 -0.451 -0.047 RESID 425 (G): 4.274 ----- ----- 0.556 ----- 0.259 RESID 426 (C): -0.316 0.304 ----- 0.072 -0.256 0.533 RESID 427 (E): -2.837 0.185 ----- 0.052 -0.747 -0.448 RESID 428 (V): 4.036 0.023 ----- -0.092 -1.416 0.309 RESID 429 (T): 1.645 ----- ----- -0.224 2.337 0.942 RESID 430 (P): ----- -0.049 ----- -0.057 1.114 ----- RESID 431 (D): -1.539 -0.300 ----- 0.285 0.083 -0.200 RESID 432 (V): -1.079 -0.219 ----- 0.664 0.561 0.229 RESID 433 (N): -3.252 -0.246 ----- 0.732 0.914 0.672 RESID 434 (I): 3.939 -0.335 ----- 1.376 0.412 0.163 RESID 435 (S): 1.380 ----- ----- 0.686 -0.397 0.262 RESID 436 (G): 0.516 ----- ----- 0.455 ----- 0.120 RESID 437 (Q): -0.341 -0.115 ----- 0.067 0.856 0.168 RESID 438 (K): -0.764 -0.212 ----- 0.574 1.870 0.068 RESID 439 (F): 4.521 0.080 ----- -0.258 1.681 0.844 RESID 440 (N): -0.586 ----- ----- -0.207 -1.317 -0.558 RESID 441 (I): -1.308 -0.203 ----- 1.620 1.016 0.736 RESID 442 (K): -2.406 -0.206 ----- 0.548 0.349 0.169 RESID 443 (L): -3.119 0.382 ----- -0.108 2.522 0.785 RESID 444 (L): -5.695 -0.196 ----- 0.718 -2.945 0.394 RESID 445 (I): 3.141 ----- ----- -0.029 -0.803 1.057 RESID 446 (P): ----- 0.143 ----- 1.554 0.989 ----- RESID 447 (V): -1.015 0.079 ----- 0.504 1.395 0.576 RESID 448 (A): 2.988 -0.192 ----- 1.170 -0.463 0.238 RESID 449 (E): -3.831 0.166 ----- -0.660 -0.619 -0.209 RESID 450 (G): 3.280 ----- ----- 0.987 ----- -0.097 RESID 451 (M): 1.316 0.199 ----- -1.073 -0.681 0.348 RESID 452 (N): 0.302 0.181 ----- -0.409 2.209 0.506 RESID 453 (E): 1.292 1.482 ----- -1.018 2.104 0.037 RESID 454 (I): 0.900 0.748 ----- 0.712 2.618 1.726 RESID 455 (W): -0.488 -0.377 ----- -1.219 0.462 1.266 RESID 456 (L): 0.839 0.682 ----- -0.160 0.942 1.417 RESID 457 (R): 2.394 0.803 ----- -0.569 1.383 0.759 RESID 458 (C): 3.450 -0.437 ----- 0.757 -0.294 0.249 RESID 459 (D): -4.192 -0.037 ----- 1.614 1.741 0.173 RESID 460 (N): -6.193 -0.233 ----- -0.077 0.860 -0.224 RESID 461 (E): -0.047 ----- ----- 1.111 0.379 0.223 RESID 462 (K): 1.513 0.671 ----- 0.910 0.363 -0.157 RESID 463 (Q): 3.057 0.313 ----- 0.459 4.013 0.453 RESID 464 (Y): -3.144 0.541 ----- 0.708 0.771 0.696 RESID 465 (A): 3.091 -0.307 ----- 1.628 0.236 1.069 RESID 466 (H): -3.585 -0.460 ----- 0.894 -1.744 -0.181 RESID 467 (W): 1.230 -0.782 ----- 1.310 -1.732 0.761 RESID 468 (M): 3.910 0.179 ----- 1.371 1.148 1.847 RESID 469 (A): -0.362 -0.647 ----- 1.354 2.299 -0.314 RESID 470 (A): -1.006 -0.419 ----- 1.454 -1.738 -1.067 RESID 471 (C): -0.661 -0.080 ----- 1.887 1.039 -0.396 RESID 472 (R): -1.555 -0.377 ----- 1.608 0.156 0.467 RESID 473 (L): 2.322 -0.380 ----- 1.962 -0.478 0.397 RESID 474 (A): 0.702 0.441 ----- 0.760 2.355 -0.171 RESID 475 (S): 1.289 0.451 ----- 0.962 0.222 0.200 RESID 476 (K): 0.594 0.386 ----- -2.010 0.245 -0.880 RESID 477 (G): 1.083 ----- ----- 1.262 ----- 0.684 RESID 478 (K): -0.053 -0.081 ----- -0.030 0.436 0.412 RESID 479 (T): -10.718 0.431 ----- -2.611 2.808 -0.525 RESID 480 (M): -4.466 -0.336 ----- 2.630 2.791 0.543 RESID 481 (A): -4.496 0.138 ----- -1.653 0.233 -0.666 RESID 482 (D): 4.001 ----- ----- ----- 5.578 -0.552 RESID 483 (S): ----- 0.048 ----- 0.269 -0.193 ----- RESID 484 (S): 1.603 -0.198 ----- 0.465 0.754 0.535 RESID 485 (Y): 0.942 -0.276 ----- 2.334 -0.277 -0.566 RESID 486 (N): -1.849 -0.325 ----- 1.134 0.014 0.906 RESID 487 (L): -1.102 -0.261 ----- 0.697 -0.771 -0.538 RESID 488 (E): 1.509 -0.009 ----- 0.002 -0.105 -0.228 RESID 489 (V): 2.614 -0.675 ----- 1.869 0.164 0.830 RESID 490 (Q): -1.820 -0.120 ----- 0.138 0.376 -0.387 RESID 491 (N): 1.778 -0.238 ----- 0.222 -0.321 1.154 RESID 492 (I): 1.683 ----- ----- 3.094 1.259 0.827 RESID 493 (L): -1.251 0.071 ----- -0.498 -0.315 -0.495 RESID 494 (S): 1.328 0.221 ----- 1.131 0.158 0.838 RESID 495 (F): 0.944 0.029 ----- -0.874 -0.301 -0.069 RESID 496 (L): 2.993 -0.587 ----- 0.045 0.610 0.309 RESID 497 (K): -3.510 -0.298 ----- -0.674 -0.337 -0.792 RESID 498 (M): 1.282 -0.278 ----- 1.072 -0.628 -0.268 RESID 499 (Q): -2.426 0.039 ----- -2.979 ----- -0.219 DATA CS_STAT_INFO N RMS: 3.117 ppm Count: 128 Average Difference: -0.202 +/- 3.123 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 128 Average Difference: -0.038 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.266 ppm Count: 133 Average Difference: -0.300 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 127 Average Difference: -0.553 +/- 1.294 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 128 Average Difference: -0.233 +/- 0.636 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.565 -0.440 RESID 365 (H): CA 55.015 55.015 56.902 -1.887 RESID 365 (H): CB 31.929 31.929 30.340 1.589 RESID 366 (M): N 120.431 120.431 122.404 -1.973 RESID 366 (M): HA 4.345 4.345 4.765 -0.420 RESID 366 (M): CA 55.337 55.337 55.601 -0.264 RESID 366 (M): CB 32.668 32.668 34.918 -2.250 RESID 366 (M): H 8.373 8.373 9.008 -0.635 RESID 367 (G): N 109.318 109.318 111.721 -2.403 RESID 367 (G): CA 45.457 45.457 44.515 0.942 RESID 367 (G): H 8.224 8.224 8.174 0.050 RESID 368 (D): N 120.307 120.307 122.021 -1.714 RESID 368 (D): HA 4.600 4.600 4.652 -0.052 RESID 368 (D): CA 54.513 54.513 53.604 0.909 RESID 368 (D): CB 41.326 41.326 41.423 -0.097 RESID 368 (D): H 8.199 8.199 8.301 -0.102 RESID 369 (I): N 120.668 120.668 114.861 5.807 RESID 369 (I): HA 4.218 4.218 3.904 0.314 RESID 369 (I): CA 61.584 61.584 63.041 -1.457 RESID 369 (I): CB 38.768 38.768 38.046 0.722 RESID 369 (I): H 8.138 8.138 8.221 -0.083 RESID 370 (T): N 117.564 117.564 112.377 5.187 RESID 370 (T): HA 4.322 4.322 3.862 0.460 RESID 370 (T): CA 62.332 62.332 64.450 -2.118 RESID 370 (T): CB 69.946 69.946 67.853 2.093 RESID 370 (T): H 8.230 8.230 7.980 0.250 RESID 371 (S): N 118.467 118.467 117.980 0.487 RESID 371 (S): HA 4.445 4.445 4.124 0.321 RESID 371 (S): CA 58.274 58.274 59.440 -1.166 RESID 371 (S): CB 63.996 63.996 62.149 1.847 RESID 371 (S): H 8.158 8.158 8.152 0.006 RESID 372 (I): N 123.959 123.959 118.699 5.260 RESID 372 (I): CA 58.716 58.716 63.577 -4.861 RESID 372 (I): CB 38.919 38.919 36.481 2.438 RESID 372 (I): H 8.112 8.112 7.983 0.129 RESID 373 (P): HA 4.352 4.352 4.571 -0.219 RESID 373 (P): CA 63.181 63.181 61.716 1.465 RESID 373 (P): CB 31.707 31.707 30.565 1.142 RESID 374 (E): N 119.349 119.349 122.535 -3.186 RESID 374 (E): HA 4.787 4.787 4.729 0.058 RESID 374 (E): CA 55.317 55.317 55.003 0.314 RESID 374 (E): CB 33.591 33.591 31.453 2.138 RESID 374 (E): H 8.017 8.017 8.144 -0.127 RESID 375 (L): N 122.288 122.288 125.734 -3.446 RESID 375 (L): HA 4.478 4.478 4.730 -0.252 RESID 375 (L): CA 53.930 53.930 55.322 -1.391 RESID 375 (L): CB 44.656 44.656 43.378 1.278 RESID 375 (L): H 8.036 8.036 8.478 -0.442 RESID 376 (A): N 125.461 125.461 128.045 -2.584 RESID 376 (A): HA 5.246 5.246 5.123 0.123 RESID 376 (A): CA 51.745 51.745 51.499 0.246 RESID 376 (A): CB 21.586 21.586 22.407 -0.821 RESID 376 (A): H 8.181 8.181 8.106 0.075 RESID 377 (D): N 122.242 122.242 121.417 0.825 RESID 377 (D): HA 4.319 4.319 4.909 -0.590 RESID 377 (D): CA 53.752 53.752 54.046 -0.294 RESID 377 (D): CB 46.639 46.639 44.621 2.018 RESID 377 (D): H 8.326 8.326 8.684 -0.358 RESID 378 (Y): N 118.961 118.961 120.358 -1.397 RESID 378 (Y): HA 5.391 5.391 5.755 -0.364 RESID 378 (Y): CA 59.581 59.581 56.098 3.483 RESID 378 (Y): CB 39.023 39.023 40.240 -1.217 RESID 378 (Y): H 8.869 8.869 8.243 0.626 RESID 379 (I): N 125.214 125.214 115.875 9.339 RESID 379 (I): HA 4.330 4.330 4.456 -0.126 RESID 379 (I): CA 58.732 58.732 58.657 0.075 RESID 379 (I): CB 40.976 40.976 41.227 -0.251 RESID 379 (I): H 8.608 8.608 7.736 0.872 RESID 380 (K): N 122.917 122.917 119.967 2.950 RESID 380 (K): HA 5.112 5.112 5.333 -0.221 RESID 380 (K): CA 55.836 55.836 53.694 2.142 RESID 380 (K): CB 35.025 35.025 33.483 1.542 RESID 380 (K): H 7.424 7.424 8.233 -0.809 RESID 381 (V): N 122.839 122.839 122.754 0.085 RESID 381 (V): HA 5.263 5.263 4.720 0.543 RESID 381 (V): CA 61.516 61.516 60.350 1.166 RESID 381 (V): CB 35.148 35.148 35.735 -0.587 RESID 381 (V): H 9.223 9.223 7.756 1.467 RESID 382 (F): N 129.509 129.509 127.840 1.669 RESID 382 (F): HA 4.843 4.843 4.988 -0.145 RESID 382 (F): CA 55.505 55.505 56.310 -0.805 RESID 382 (F): CB 42.862 42.862 42.478 0.384 RESID 382 (F): H 9.451 9.451 8.073 1.378 RESID 383 (K): N 126.417 126.417 123.386 3.031 RESID 383 (K): CA 52.841 52.841 52.591 0.250 RESID 383 (K): CB 33.219 33.219 31.870 1.349 RESID 383 (K): H 7.582 7.582 7.383 0.199 RESID 384 (P): CA 63.697 63.697 62.453 1.244 RESID 384 (P): CB 31.969 31.969 32.234 -0.265 RESID 385 (K): N 118.026 118.026 120.170 -2.144 RESID 385 (K): HA 4.215 4.215 4.202 0.013 RESID 385 (K): CA 56.345 56.345 57.759 -1.414 RESID 385 (K): CB 33.033 33.033 32.856 0.177 RESID 385 (K): H 8.138 8.138 7.718 0.420 RESID 386 (K): N 120.816 120.816 119.289 1.527 RESID 386 (K): HA 4.186 4.186 4.259 -0.073 RESID 386 (K): CA 56.862 56.862 57.464 -0.602 RESID 386 (K): CB 32.827 32.827 31.532 1.295 RESID 386 (K): H 7.727 7.727 7.898 -0.171 RESID 387 (L): N 121.214 121.214 120.485 0.729 RESID 387 (L): HA 4.168 4.168 4.090 0.078 RESID 387 (L): CA 56.508 56.508 56.165 0.343 RESID 387 (L): CB 41.642 41.642 41.440 0.202 RESID 387 (L): H 8.241 8.241 8.015 0.226 RESID 388 (T): N 112.798 112.798 111.891 0.907 RESID 388 (T): HA 4.313 4.313 4.037 0.276 RESID 388 (T): CA 61.795 61.795 62.928 -1.133 RESID 388 (T): CB 69.875 69.875 68.242 1.633 RESID 388 (T): H 7.700 7.700 7.945 -0.245 RESID 389 (L): N 124.091 124.091 123.158 0.933 RESID 389 (L): HA 4.354 4.354 4.575 -0.221 RESID 389 (L): CA 55.533 55.533 54.949 0.584 RESID 389 (L): CB 42.298 42.298 42.151 0.147 RESID 389 (L): H 8.260 8.260 8.069 0.191 RESID 390 (K): N 121.153 121.153 120.431 0.722 RESID 390 (K): HA 4.320 4.320 4.342 -0.022 RESID 390 (K): CA 56.211 56.211 56.734 -0.523 RESID 390 (K): CB 33.675 33.675 32.518 1.157 RESID 390 (K): H 8.202 8.202 8.047 0.155 RESID 391 (G): N 107.270 107.270 106.614 0.656 RESID 391 (G): CA 44.875 44.875 44.911 -0.036 RESID 391 (G): H 7.876 7.876 7.771 0.105 RESID 392 (Y): N 118.471 118.471 117.224 1.247 RESID 392 (Y): HA 4.446 4.446 4.233 0.213 RESID 392 (Y): CA 59.047 59.047 59.692 -0.645 RESID 392 (Y): CB 39.825 39.825 37.224 2.601 RESID 392 (Y): H 8.183 8.183 8.665 -0.482 RESID 393 (K): N 122.833 122.833 122.775 0.058 RESID 393 (K): HA 4.515 4.515 4.645 -0.130 RESID 393 (K): CA 55.174 55.174 54.099 1.075 RESID 393 (K): CB 35.720 35.720 36.838 -1.118 RESID 393 (K): H 8.731 8.731 7.648 1.083 RESID 394 (Q): N 124.759 124.759 122.056 2.703 RESID 394 (Q): HA 4.678 4.678 4.657 0.021 RESID 394 (Q): CA 56.607 56.607 54.728 1.879 RESID 394 (Q): CB 31.048 31.048 28.921 2.127 RESID 394 (Q): H 8.776 8.776 8.342 0.434 RESID 395 (Y): N 125.112 125.112 124.428 0.684 RESID 395 (Y): HA 5.074 5.074 4.079 0.995 RESID 395 (Y): CA 57.164 57.164 57.216 -0.052 RESID 395 (Y): CB 42.672 42.672 40.463 2.209 RESID 395 (Y): H 8.774 8.774 7.722 1.052 RESID 396 (W): N 122.638 122.638 122.289 0.349 RESID 396 (W): HA 4.682 4.682 5.377 -0.695 RESID 396 (W): CA 57.218 57.218 53.885 3.333 RESID 396 (W): CB 29.504 29.504 28.399 1.105 RESID 396 (W): H 8.975 8.975 7.879 1.096 RESID 397 (C): N 127.146 127.146 122.199 4.947 RESID 397 (C): CA 57.367 57.367 56.917 0.450 RESID 397 (C): CB 31.706 31.706 30.854 0.852 RESID 397 (C): H 8.804 8.804 8.787 0.017 RESID 398 (T): N 110.578 110.578 116.553 -5.975 RESID 398 (T): HA 5.358 5.358 4.858 0.500 RESID 398 (T): CA 58.704 58.704 60.761 -2.057 RESID 398 (T): CB 71.833 71.833 71.025 0.808 RESID 398 (T): H 9.090 9.090 8.397 0.693 RESID 399 (F): N 127.322 127.322 129.412 -2.090 RESID 399 (F): HA 4.953 4.953 4.693 0.260 RESID 399 (F): CA 56.246 56.246 57.019 -0.773 RESID 399 (F): CB 42.185 42.185 40.093 2.092 RESID 399 (F): H 8.846 8.846 8.366 0.480 RESID 400 (K): N 125.391 125.391 126.303 -0.912 RESID 400 (K): HA 4.527 4.527 4.570 -0.043 RESID 400 (K): CA 55.977 55.977 55.454 0.523 RESID 400 (K): CB 35.915 35.915 34.149 1.766 RESID 400 (K): H 8.252 8.252 8.010 0.242 RESID 401 (D): N 125.083 125.083 119.210 5.873 RESID 401 (D): HA 4.078 4.078 4.325 -0.247 RESID 401 (D): CA 57.483 57.483 57.345 0.138 RESID 401 (D): CB 39.521 39.521 40.835 -1.314 RESID 401 (D): H 9.408 9.408 8.871 0.537 RESID 402 (T): N 112.024 112.024 107.904 4.120 RESID 402 (T): HA 4.767 4.767 4.486 0.281 RESID 402 (T): CA 60.811 60.811 62.770 -1.959 RESID 402 (T): CB 68.823 68.823 69.836 -1.013 RESID 402 (T): H 8.224 8.224 7.928 0.296 RESID 403 (S): N 116.142 116.142 115.819 0.323 RESID 403 (S): HA 5.428 5.428 4.995 0.433 RESID 403 (S): CA 58.297 58.297 57.444 0.853 RESID 403 (S): CB 66.409 66.409 65.381 1.028 RESID 403 (S): H 8.197 8.197 7.740 0.457 RESID 404 (I): N 122.292 122.292 118.463 3.829 RESID 404 (I): HA 4.929 4.929 4.442 0.487 RESID 404 (I): CA 59.804 59.804 58.309 1.495 RESID 404 (I): CB 41.420 41.420 42.447 -1.027 RESID 404 (I): H 8.411 8.411 7.837 0.574 RESID 405 (S): N 122.244 122.244 116.511 5.733 RESID 405 (S): HA 4.966 4.966 4.992 -0.026 RESID 405 (S): CA 57.735 57.735 57.321 0.414 RESID 405 (S): CB 65.388 65.388 65.590 -0.202 RESID 405 (S): H 8.752 8.752 8.489 0.263 RESID 406 (C): N 120.004 120.004 123.687 -3.683 RESID 406 (C): HA 4.967 4.967 4.907 0.060 RESID 406 (C): CA 57.058 57.058 57.564 -0.506 RESID 406 (C): CB 29.440 29.440 29.165 0.275 RESID 406 (C): H 8.470 8.470 8.837 -0.367 RESID 407 (Y): N 122.704 122.704 124.725 -2.021 RESID 407 (Y): HA 5.023 5.023 5.150 -0.127 RESID 407 (Y): CA 56.983 56.983 55.825 1.158 RESID 407 (Y): CB 41.574 41.574 40.239 1.335 RESID 407 (Y): H 10.013 10.013 8.071 1.942 RESID 408 (K): N 121.897 121.897 122.852 -0.955 RESID 408 (K): HA 4.346 4.346 4.135 0.211 RESID 408 (K): CA 60.019 60.019 56.675 3.344 RESID 408 (K): CB 32.712 32.712 32.867 -0.155 RESID 408 (K): H 9.734 9.734 8.856 0.878 RESID 409 (S): N 106.720 106.720 114.573 -7.853 RESID 409 (S): HA 4.776 4.776 4.960 -0.184 RESID 409 (S): CA 57.180 57.180 56.931 0.249 RESID 409 (S): CB 65.870 65.870 65.731 0.139 RESID 409 (S): H 7.518 7.518 7.940 -0.422 RESID 410 (K): N 122.302 122.302 123.391 -1.089 RESID 410 (K): CA 59.234 59.234 57.854 1.380 RESID 410 (K): CB 32.299 32.299 31.959 0.340 RESID 410 (K): H 8.195 8.195 8.680 -0.485 RESID 411 (E): N 118.983 118.983 119.473 -0.490 RESID 411 (E): HA 4.782 4.782 4.184 0.598 RESID 411 (E): CA 59.535 59.535 58.726 0.809 RESID 411 (E): CB 28.688 28.688 29.421 -0.733 RESID 411 (E): H 8.752 8.752 8.506 0.246 RESID 412 (E): N 118.384 118.384 118.418 -0.034 RESID 412 (E): HA 4.493 4.493 4.217 0.276 RESID 412 (E): CA 55.789 55.789 58.191 -2.402 RESID 412 (E): CB 30.005 30.005 29.009 0.996 RESID 412 (E): H 7.234 7.234 8.806 -1.572 RESID 413 (S): N 114.767 114.767 114.656 0.111 RESID 413 (S): CA 59.764 59.764 60.625 -0.861 RESID 413 (S): CB 62.965 62.965 62.635 0.330 RESID 413 (S): H 7.382 7.382 8.100 -0.718 RESID 414 (S): N 114.496 114.496 112.231 2.265 RESID 414 (S): HA 4.560 4.560 4.597 -0.037 RESID 414 (S): CA 58.574 58.574 58.243 0.331 RESID 414 (S): CB 63.829 63.829 64.492 -0.663 RESID 414 (S): H 7.682 7.682 7.492 0.190 RESID 415 (G): N 111.107 111.107 111.026 0.081 RESID 415 (G): CA 44.233 44.233 45.265 -1.032 RESID 415 (G): H 7.918 7.918 8.068 -0.150 RESID 416 (T): N 120.214 120.214 117.417 2.797 RESID 416 (T): CB 70.035 70.035 69.771 0.264 RESID 416 (T): H 8.622 8.622 8.103 0.519 RESID 417 (P): HA 4.475 4.475 4.522 -0.047 RESID 417 (P): CA 63.045 63.045 62.876 0.169 RESID 417 (P): CB 31.578 31.578 32.659 -1.081 RESID 418 (A): N 125.591 125.591 124.086 1.505 RESID 418 (A): HA 3.956 3.956 4.114 -0.158 RESID 418 (A): CA 54.535 54.535 54.156 0.379 RESID 418 (A): CB 18.907 18.907 19.575 -0.668 RESID 418 (A): H 8.288 8.288 8.667 -0.379 RESID 419 (H): N 108.119 108.119 114.269 -6.150 RESID 419 (H): HA 4.622 4.622 4.729 -0.107 RESID 419 (H): CA 54.580 54.580 56.416 -1.836 RESID 419 (H): CB 34.219 34.219 33.658 0.561 RESID 419 (H): H 7.072 7.072 7.686 -0.614 RESID 420 (Q): N 123.083 123.083 123.104 -0.021 RESID 420 (Q): HA 5.155 5.155 5.108 0.047 RESID 420 (Q): CA 55.504 55.504 54.810 0.694 RESID 420 (Q): CB 32.490 32.490 30.214 2.276 RESID 420 (Q): H 8.669 8.669 8.619 0.050 RESID 421 (M): N 122.330 122.330 121.434 0.896 RESID 421 (M): HA 4.621 4.621 4.836 -0.215 RESID 421 (M): CA 54.892 54.892 54.328 0.564 RESID 421 (M): CB 35.650 35.650 36.033 -0.383 RESID 421 (M): H 8.995 8.995 7.955 1.040 RESID 422 (N): N 123.220 123.220 118.369 4.851 RESID 422 (N): HA 4.948 4.948 4.769 0.179 RESID 422 (N): CA 52.631 52.631 52.700 -0.069 RESID 422 (N): CB 38.739 38.739 38.432 0.307 RESID 422 (N): H 8.728 8.728 8.508 0.220 RESID 423 (L): N 126.072 126.072 123.482 2.590 RESID 423 (L): HA 4.116 4.116 4.278 -0.162 RESID 423 (L): CA 56.613 56.613 55.173 1.440 RESID 423 (L): CB 42.457 42.457 41.090 1.367 RESID 423 (L): H 8.942 8.942 8.353 0.589 RESID 424 (R): N 121.977 121.977 117.036 4.941 RESID 424 (R): HA 4.372 4.372 3.990 0.382 RESID 424 (R): CA 59.034 59.034 56.776 2.258 RESID 424 (R): CB 29.610 29.610 30.087 -0.477 RESID 424 (R): H 8.000 8.000 7.923 0.077 RESID 425 (G): N 114.852 114.852 107.588 7.264 RESID 425 (G): CA 45.810 45.810 45.769 0.041 RESID 425 (G): H 9.033 9.033 8.605 0.428 RESID 426 (C): N 117.102 117.102 116.726 0.376 RESID 426 (C): HA 4.899 4.899 4.801 0.098 RESID 426 (C): CA 57.760 57.760 56.193 1.567 RESID 426 (C): CB 28.824 28.824 28.743 0.081 RESID 426 (C): H 8.248 8.248 7.632 0.616 RESID 427 (E): N 119.501 119.501 120.323 -0.822 RESID 427 (E): HA 4.777 4.777 4.598 0.179 RESID 427 (E): CA 55.391 55.391 54.491 0.900 RESID 427 (E): CB 31.938 31.938 33.294 -1.356 RESID 427 (E): H 8.449 8.449 8.990 -0.541 RESID 428 (V): N 125.286 125.286 120.928 4.358 RESID 428 (V): HA 4.890 4.890 4.780 0.110 RESID 428 (V): CA 60.752 60.752 60.184 0.568 RESID 428 (V): CB 33.975 33.975 35.387 -1.412 RESID 428 (V): H 8.624 8.624 8.443 0.181 RESID 429 (T): N 124.132 124.132 122.583 1.549 RESID 429 (T): CA 59.338 59.338 59.990 -0.652 RESID 429 (T): CB 72.021 72.021 69.676 2.345 RESID 429 (T): H 9.247 9.247 8.219 1.028 RESID 430 (P): HA 4.649 4.649 4.541 0.108 RESID 430 (P): CA 62.738 62.738 62.536 0.202 RESID 430 (P): CB 33.568 33.568 32.131 1.437 RESID 431 (D): N 122.066 122.066 123.464 -1.398 RESID 431 (D): HA 4.647 4.647 4.668 -0.021 RESID 431 (D): CA 54.669 54.669 54.683 -0.014 RESID 431 (D): CB 42.105 42.105 42.727 -0.622 RESID 431 (D): H 8.250 8.250 8.302 -0.052 RESID 432 (V): N 121.874 121.874 122.571 -0.697 RESID 432 (V): HA 4.499 4.499 4.665 -0.166 RESID 432 (V): CA 60.088 60.088 60.410 -0.322 RESID 432 (V): CB 35.032 35.032 33.783 1.249 RESID 432 (V): H 8.305 8.305 7.917 0.388 RESID 433 (N): N 124.366 124.366 128.228 -3.862 RESID 433 (N): HA 4.682 4.682 5.020 -0.338 RESID 433 (N): CA 52.761 52.761 52.050 0.711 RESID 433 (N): CB 40.279 40.279 39.541 0.738 RESID 433 (N): H 8.637 8.637 8.246 0.391 RESID 434 (I): N 126.786 126.786 126.726 0.060 RESID 434 (I): HA 3.371 3.371 3.955 -0.584 RESID 434 (I): CA 64.518 64.518 64.397 0.121 RESID 434 (I): CB 37.175 37.175 38.308 -1.133 RESID 434 (I): H 8.943 8.943 8.972 -0.029 RESID 435 (S): N 118.305 118.305 115.076 3.229 RESID 435 (S): CA 61.633 61.633 60.921 0.712 RESID 435 (S): CB 62.435 62.435 63.366 -0.931 RESID 435 (S): H 8.578 8.578 8.230 0.348 RESID 436 (G): N 107.443 107.443 109.212 -1.769 RESID 436 (G): CA 44.861 44.861 46.025 -1.164 RESID 436 (G): H 7.620 7.620 8.541 -0.921 RESID 437 (Q): N 116.895 116.895 116.918 -0.023 RESID 437 (Q): HA 3.290 3.290 4.486 -1.196 RESID 437 (Q): CA 56.701 56.701 55.277 1.424 RESID 437 (Q): CB 26.745 26.745 31.641 -4.896 RESID 437 (Q): H 7.798 7.798 8.177 -0.379 RESID 438 (K): N 119.308 119.308 115.561 3.747 RESID 438 (K): HA 4.142 4.142 4.564 -0.422 RESID 438 (K): CA 55.043 55.043 55.739 -0.696 RESID 438 (K): CB 33.945 33.945 33.007 0.938 RESID 438 (K): H 7.522 7.522 8.063 -0.541 RESID 439 (F): N 125.905 125.905 120.192 5.713 RESID 439 (F): HA 4.211 4.211 4.762 -0.551 RESID 439 (F): CA 55.639 55.639 58.390 -2.751 RESID 439 (F): CB 38.929 38.929 38.462 0.467 RESID 439 (F): H 8.461 8.461 8.841 -0.380 RESID 440 (N): N 120.787 120.787 123.196 -2.409 RESID 440 (N): CA 51.913 51.913 53.066 -1.153 RESID 440 (N): CB 40.803 40.803 40.971 -0.168 RESID 440 (N): H 7.638 7.638 8.399 -0.761 RESID 441 (I): N 123.421 123.421 123.711 -0.290 RESID 441 (I): HA 4.171 4.171 4.649 -0.478 RESID 441 (I): CA 61.567 61.567 60.020 1.547 RESID 441 (I): CB 41.487 41.487 41.674 -0.187 RESID 441 (I): H 9.550 9.550 8.339 1.211 RESID 442 (K): N 126.267 126.267 125.830 0.437 RESID 442 (K): HA 4.462 4.462 4.433 0.029 RESID 442 (K): CA 56.383 56.383 55.083 1.300 RESID 442 (K): CB 32.987 32.987 34.468 -1.482 RESID 442 (K): H 8.703 8.703 8.028 0.675 RESID 443 (L): N 125.194 125.194 123.152 2.042 RESID 443 (L): HA 5.272 5.272 4.948 0.324 RESID 443 (L): CA 53.349 53.349 53.222 0.127 RESID 443 (L): CB 44.704 44.704 44.535 0.169 RESID 443 (L): H 9.223 9.223 8.555 0.668 RESID 444 (L): N 122.753 122.753 127.006 -4.253 RESID 444 (L): HA 5.014 5.014 5.082 -0.068 RESID 444 (L): CA 53.918 53.918 52.887 1.031 RESID 444 (L): CB 43.624 43.624 46.385 -2.760 RESID 444 (L): H 8.420 8.420 7.980 0.440 RESID 445 (I): N 125.584 125.584 121.912 3.672 RESID 445 (I): CA 58.285 58.285 58.159 0.126 RESID 445 (I): CB 41.036 41.036 41.784 -0.748 RESID 445 (I): H 9.010 9.010 7.997 1.013 RESID 446 (P): HA 4.919 4.919 4.729 0.190 RESID 446 (P): CA 64.033 64.033 62.581 1.452 RESID 446 (P): CB 31.947 31.947 31.034 0.913 RESID 447 (V): N 119.780 119.780 117.487 2.293 RESID 447 (V): HA 4.503 4.503 4.555 -0.052 RESID 447 (V): CA 60.342 60.342 59.530 0.812 RESID 447 (V): CB 35.266 35.266 34.402 0.864 RESID 447 (V): H 8.304 8.304 8.574 -0.270 RESID 448 (A): N 125.178 125.178 121.743 3.435 RESID 448 (A): HA 3.975 3.975 4.171 -0.196 RESID 448 (A): CA 55.561 55.561 54.721 0.840 RESID 448 (A): CB 17.988 17.988 18.342 -0.354 RESID 448 (A): H 8.526 8.526 8.467 0.059 RESID 449 (E): N 114.625 114.625 118.285 -3.660 RESID 449 (E): HA 4.290 4.290 4.134 0.156 RESID 449 (E): CA 56.731 56.731 57.286 -0.555 RESID 449 (E): CB 29.260 29.260 29.881 -0.621 RESID 449 (E): H 8.402 8.402 8.735 -0.333 RESID 450 (G): N 109.432 109.432 106.448 2.984 RESID 450 (G): CA 45.837 45.837 44.833 1.004 RESID 450 (G): H 7.711 7.711 7.850 -0.139 RESID 451 (M): N 121.382 121.382 119.135 2.247 RESID 451 (M): HA 5.076 5.076 5.303 -0.227 RESID 451 (M): CA 53.860 53.860 54.574 -0.714 RESID 451 (M): CB 35.942 35.942 36.824 -0.882 RESID 451 (M): H 8.355 8.355 7.873 0.482 RESID 452 (N): N 123.538 123.538 121.807 1.731 RESID 452 (N): HA 4.953 4.953 4.935 0.018 RESID 452 (N): CA 51.748 51.748 52.556 -0.808 RESID 452 (N): CB 40.642 40.642 39.590 1.052 RESID 452 (N): H 9.338 9.338 8.815 0.523 RESID 453 (E): N 125.978 125.978 124.019 1.959 RESID 453 (E): HA 5.344 5.344 4.277 1.067 RESID 453 (E): CA 55.273 55.273 56.630 -1.357 RESID 453 (E): CB 31.743 31.743 30.243 1.500 RESID 453 (E): H 8.168 8.168 8.685 -0.517 RESID 454 (I): N 126.776 126.776 124.105 2.671 RESID 454 (I): HA 4.566 4.566 4.486 0.080 RESID 454 (I): CA 60.048 60.048 59.930 0.118 RESID 454 (I): CB 42.262 42.262 41.216 1.046 RESID 454 (I): H 9.000 9.000 8.203 0.797 RESID 455 (W): N 125.987 125.987 127.224 -1.237 RESID 455 (W): HA 4.592 4.592 4.966 -0.374 RESID 455 (W): CA 53.790 53.790 55.900 -2.110 RESID 455 (W): CB 31.386 31.386 30.192 1.194 RESID 455 (W): H 9.278 9.278 9.151 0.127 RESID 456 (L): N 120.912 120.912 121.364 -0.452 RESID 456 (L): HA 5.362 5.362 5.364 -0.002 RESID 456 (L): CA 53.216 53.216 53.635 -0.419 RESID 456 (L): CB 43.594 43.594 43.891 -0.297 RESID 456 (L): H 9.534 9.534 8.118 1.416 RESID 457 (R): N 123.669 123.669 119.998 3.671 RESID 457 (R): HA 5.271 5.271 4.689 0.582 RESID 457 (R): CA 55.417 55.417 55.718 -0.301 RESID 457 (R): CB 33.262 33.262 33.264 -0.002 RESID 457 (R): H 9.439 9.439 8.746 0.693 RESID 458 (C): N 125.273 125.273 119.934 5.339 RESID 458 (C): HA 4.698 4.698 4.489 0.209 RESID 458 (C): CA 58.792 58.792 58.014 0.778 RESID 458 (C): CB 30.403 30.403 31.850 -1.447 RESID 458 (C): H 8.652 8.652 8.764 -0.112 RESID 459 (D): N 119.661 119.661 118.129 1.532 RESID 459 (D): HA 4.740 4.740 4.057 0.683 RESID 459 (D): CA 56.228 56.228 53.789 2.439 RESID 459 (D): CB 43.585 43.585 42.176 1.409 RESID 459 (D): H 9.116 9.116 8.087 1.029 RESID 460 (N): N 109.173 109.173 117.168 -7.995 RESID 460 (N): HA 4.372 4.372 4.633 -0.261 RESID 460 (N): CA 52.014 52.014 52.322 -0.308 RESID 460 (N): CB 40.811 40.811 40.699 0.112 RESID 460 (N): H 7.054 7.054 7.278 -0.224 RESID 461 (E): N 119.220 119.220 124.718 -5.498 RESID 461 (E): CA 60.044 60.044 60.028 0.016 RESID 461 (E): CB 29.768 29.768 29.248 0.520 RESID 461 (E): H 8.937 8.937 9.235 -0.298 RESID 462 (K): N 120.647 120.647 117.766 2.881 RESID 462 (K): HA 4.645 4.645 4.112 0.533 RESID 462 (K): CA 60.536 60.536 58.604 1.932 RESID 462 (K): CB 32.228 32.228 31.760 0.468 RESID 462 (K): H 8.033 8.033 8.263 -0.230 RESID 463 (Q): N 121.938 121.938 120.028 1.910 RESID 463 (Q): HA 4.400 4.400 4.242 0.158 RESID 463 (Q): CA 59.395 59.395 58.701 0.694 RESID 463 (Q): CB 32.214 32.214 28.721 3.493 RESID 463 (Q): H 8.372 8.372 8.617 -0.245 RESID 464 (Y): N 117.422 117.422 120.523 -3.101 RESID 464 (Y): HA 4.616 4.616 4.311 0.305 RESID 464 (Y): CA 61.677 61.677 59.749 1.928 RESID 464 (Y): CB 38.859 38.859 37.484 1.375 RESID 464 (Y): H 8.221 8.221 7.867 0.354 RESID 465 (A): N 120.655 120.655 121.040 -0.385 RESID 465 (A): HA 3.715 3.715 3.890 -0.175 RESID 465 (A): CA 55.913 55.913 55.034 0.879 RESID 465 (A): CB 18.802 18.802 18.142 0.660 RESID 465 (A): H 8.637 8.637 7.870 0.767 RESID 466 (H): N 112.871 112.871 117.020 -4.149 RESID 466 (H): HA 4.141 4.141 4.471 -0.330 RESID 466 (H): CA 60.627 60.627 59.712 0.915 RESID 466 (H): CB 28.858 28.858 30.124 -1.266 RESID 466 (H): H 7.852 7.852 7.868 -0.016 RESID 467 (W): N 121.317 121.317 118.344 2.973 RESID 467 (W): HA 3.695 3.695 4.531 -0.836 RESID 467 (W): CA 62.342 62.342 61.323 1.019 RESID 467 (W): CB 27.505 27.505 28.942 -1.437 RESID 467 (W): H 8.668 8.668 8.024 0.644 RESID 468 (M): N 122.346 122.346 119.866 2.480 RESID 468 (M): HA 4.086 4.086 4.123 -0.037 RESID 468 (M): CA 58.743 58.743 58.514 0.230 RESID 468 (M): CB 31.402 31.402 31.503 -0.102 RESID 468 (M): H 9.790 9.790 8.367 1.423 RESID 469 (A): N 119.758 119.758 121.157 -1.399 RESID 469 (A): HA 3.705 3.705 4.053 -0.348 RESID 469 (A): CA 56.129 56.129 54.080 2.049 RESID 469 (A): CB 20.405 20.405 18.380 2.025 RESID 469 (A): H 7.702 7.702 7.549 0.153 RESID 470 (A): N 119.233 119.233 123.151 -3.918 RESID 470 (A): HA 3.546 3.546 3.791 -0.245 RESID 470 (A): CA 55.821 55.821 55.362 0.459 RESID 470 (A): CB 16.732 16.732 18.127 -1.395 RESID 470 (A): H 7.156 7.156 7.757 -0.601 RESID 471 (C): N 116.736 116.736 115.033 1.703 RESID 471 (C): HA 4.057 4.057 4.069 -0.012 RESID 471 (C): CA 64.571 64.571 61.042 3.529 RESID 471 (C): CB 27.393 27.393 27.527 -0.135 RESID 471 (C): H 8.256 8.256 8.529 -0.273 RESID 472 (R): N 118.644 118.644 120.964 -2.320 RESID 472 (R): HA 3.734 3.734 4.096 -0.362 RESID 472 (R): CA 60.204 60.204 58.038 2.167 RESID 472 (R): CB 30.317 30.317 29.988 0.329 RESID 472 (R): H 8.403 8.403 7.759 0.644 RESID 473 (L): N 121.877 121.877 120.541 1.336 RESID 473 (L): HA 3.800 3.800 3.574 0.226 RESID 473 (L): CA 59.855 59.855 57.482 2.373 RESID 473 (L): CB 40.420 40.420 40.953 -0.533 RESID 473 (L): H 7.916 7.916 8.190 -0.274 RESID 474 (A): N 122.765 122.765 120.044 2.721 RESID 474 (A): HA 4.480 4.480 3.841 0.639 RESID 474 (A): CA 55.261 55.261 54.859 0.402 RESID 474 (A): CB 19.875 19.875 18.111 1.764 RESID 474 (A): H 8.393 8.393 8.751 -0.358 RESID 475 (S): N 113.613 113.613 113.400 0.213 RESID 475 (S): HA 4.782 4.782 4.189 0.593 RESID 475 (S): CA 61.090 61.090 61.224 -0.134 RESID 475 (S): CB 63.612 63.612 63.085 0.527 RESID 475 (S): H 8.150 8.150 8.122 0.028 RESID 476 (K): N 118.734 118.734 117.599 1.135 RESID 476 (K): HA 4.553 4.553 4.242 0.311 RESID 476 (K): CA 55.144 55.144 56.454 -1.310 RESID 476 (K): CB 32.591 32.591 32.580 0.011 RESID 476 (K): H 7.239 7.239 7.650 -0.411 RESID 477 (G): N 107.818 107.818 107.947 -0.129 RESID 477 (G): CA 45.986 45.986 45.311 0.675 RESID 477 (G): H 8.401 8.401 7.799 0.602 RESID 478 (K): N 120.938 120.938 119.483 1.455 RESID 478 (K): HA 4.573 4.573 4.563 0.010 RESID 478 (K): CA 54.847 54.847 54.174 0.673 RESID 478 (K): CB 35.321 35.321 35.300 0.021 RESID 478 (K): H 8.142 8.142 7.417 0.725 RESID 479 (T): N 108.076 108.076 116.272 -8.196 RESID 479 (T): HA 4.671 4.671 4.368 0.303 RESID 479 (T): CA 59.191 59.191 59.880 -0.689 RESID 479 (T): CB 72.228 72.228 69.684 2.543 RESID 479 (T): H 7.926 7.926 7.777 0.149 RESID 480 (M): N 116.403 116.403 117.289 -0.886 RESID 480 (M): HA 3.352 3.352 4.365 -1.013 RESID 480 (M): CA 57.947 57.947 56.493 1.454 RESID 480 (M): CB 33.920 33.920 31.016 2.904 RESID 480 (M): H 8.899 8.899 8.421 0.478 RESID 481 (A): N 117.786 117.786 120.405 -2.619 RESID 481 (A): HA 4.084 4.084 4.455 -0.371 RESID 481 (A): CA 52.595 52.595 51.496 1.099 RESID 481 (A): CB 19.062 19.062 19.357 -0.295 RESID 481 (A): H 7.645 7.645 7.765 -0.120 RESID 482 (D): N 120.348 120.348 120.913 -0.565 RESID 482 (D): CB 44.616 44.616 41.144 3.472 RESID 482 (D): H 7.887 7.887 7.433 0.454 RESID 483 (S): HA 4.223 4.223 4.111 0.112 RESID 483 (S): CA 61.455 61.455 60.676 0.779 RESID 483 (S): CB 62.996 62.996 62.986 0.010 RESID 484 (S): N 116.845 116.845 118.512 -1.667 RESID 484 (S): HA 4.321 4.321 4.325 -0.004 RESID 484 (S): CA 60.584 60.584 61.291 -0.707 RESID 484 (S): CB 64.314 64.314 63.380 0.934 RESID 484 (S): H 8.875 8.875 7.803 1.073 RESID 485 (Y): N 124.153 124.153 123.140 1.013 RESID 485 (Y): HA 3.880 3.880 4.587 -0.707 RESID 485 (Y): CA 63.314 63.314 60.914 2.400 RESID 485 (Y): CB 37.741 37.741 37.986 -0.245 RESID 485 (Y): H 8.018 8.018 7.817 0.201 RESID 486 (N): N 115.339 115.339 118.509 -3.170 RESID 486 (N): HA 3.941 3.941 4.410 -0.469 RESID 486 (N): CA 56.706 56.706 56.500 0.206 RESID 486 (N): CB 38.056 38.056 37.959 0.097 RESID 486 (N): H 8.665 8.665 8.842 -0.177 RESID 487 (L): N 119.454 119.454 119.359 0.095 RESID 487 (L): HA 3.938 3.938 4.257 -0.319 RESID 487 (L): CA 57.670 57.670 57.353 0.317 RESID 487 (L): CB 41.568 41.568 42.353 -0.785 RESID 487 (L): H 7.105 7.105 7.559 -0.454 RESID 488 (E): N 121.189 121.189 119.329 1.860 RESID 488 (E): HA 4.030 4.030 4.004 0.026 RESID 488 (E): CA 59.035 59.035 59.383 -0.348 RESID 488 (E): CB 29.085 29.085 29.618 -0.533 RESID 488 (E): H 8.053 8.053 8.256 -0.203 RESID 489 (V): N 119.073 119.073 119.911 -0.838 RESID 489 (V): HA 3.018 3.018 3.885 -0.867 RESID 489 (V): CA 67.322 67.322 65.253 2.069 RESID 489 (V): CB 31.659 31.659 32.196 -0.537 RESID 489 (V): H 7.769 7.769 8.130 -0.361 RESID 490 (Q): N 116.214 116.214 117.426 -1.212 RESID 490 (Q): HA 3.832 3.832 4.054 -0.222 RESID 490 (Q): CA 58.756 58.756 58.334 0.422 RESID 490 (Q): CB 28.112 28.112 28.059 0.053 RESID 490 (Q): H 7.542 7.542 7.772 -0.230 RESID 491 (N): N 120.003 120.003 118.237 1.766 RESID 491 (N): HA 4.419 4.419 4.577 -0.158 RESID 491 (N): CA 56.160 56.160 56.160 -0.000 RESID 491 (N): CB 38.060 38.060 38.573 -0.513 RESID 491 (N): H 8.582 8.582 7.738 0.844 RESID 492 (I): N 122.365 122.365 119.372 2.993 RESID 492 (I): CA 65.753 65.753 63.262 2.491 RESID 492 (I): CB 38.146 38.146 36.584 1.562 RESID 492 (I): H 8.186 8.186 7.329 0.857 RESID 493 (L): N 119.597 119.597 118.728 0.869 RESID 493 (L): HA 4.005 4.005 4.065 -0.060 RESID 493 (L): CA 58.859 58.859 58.249 0.610 RESID 493 (L): CB 41.536 41.536 41.450 0.086 RESID 493 (L): H 8.224 8.224 7.651 0.573 RESID 494 (S): N 114.884 114.884 113.947 0.937 RESID 494 (S): HA 4.430 4.430 4.197 0.233 RESID 494 (S): CA 62.072 62.072 60.654 1.419 RESID 494 (S): CB 62.703 62.703 62.901 -0.198 RESID 494 (S): H 8.464 8.464 7.448 1.016 RESID 495 (F): N 123.047 123.047 122.232 0.815 RESID 495 (F): HA 4.377 4.377 4.231 0.146 RESID 495 (F): CA 60.913 60.913 61.670 -0.757 RESID 495 (F): CB 39.050 39.050 39.397 -0.347 RESID 495 (F): H 7.915 7.915 8.053 -0.138 RESID 496 (L): N 119.311 119.311 118.150 1.161 RESID 496 (L): HA 3.905 3.905 4.029 -0.124 RESID 496 (L): CA 57.601 57.601 58.914 -1.313 RESID 496 (L): CB 41.901 41.901 40.987 0.914 RESID 496 (L): H 8.386 8.386 8.124 0.262 RESID 497 (K): N 117.550 117.550 119.267 -1.717 RESID 497 (K): HA 3.940 3.940 4.055 -0.115 RESID 497 (K): CA 58.275 58.275 58.803 -0.528 RESID 497 (K): CB 32.494 32.494 32.348 0.146 RESID 497 (K): H 7.670 7.670 7.588 0.082 RESID 498 (M): N 116.106 116.106 114.381 1.725 RESID 498 (M): HA 4.354 4.354 4.449 -0.095 RESID 498 (M): CA 55.994 55.994 57.373 -1.379 RESID 498 (M): CB 32.772 32.772 33.300 -0.528 RESID 498 (M): H 7.421 7.421 8.230 -0.809 RESID 499 (Q): N 118.651 118.651 119.633 -0.982 RESID 499 (Q): HA 4.184 4.184 4.246 -0.062 RESID 499 (Q): CA 55.308 55.308 56.613 -1.305 RESID 499 (Q): H 7.617 7.617 7.830 -0.213 N HA C CA CB H RESID 366 (M): -1.973 -0.420 ----- -0.264 -2.250 -0.635 RESID 367 (G): -2.403 ----- ----- 0.942 ----- 0.050 RESID 368 (D): -1.714 -0.052 ----- 0.909 -0.097 -0.102 RESID 369 (I): 5.807 0.314 ----- -1.457 0.722 -0.083 RESID 370 (T): 5.187 0.460 ----- -2.118 2.093 0.250 RESID 371 (S): 0.487 0.321 ----- -1.166 1.847 0.006 RESID 372 (I): 5.260 ----- ----- -4.861 2.438 0.129 RESID 373 (P): ----- -0.219 ----- 1.465 1.142 ----- RESID 374 (E): -3.186 0.058 ----- 0.314 2.138 -0.127 RESID 375 (L): -3.446 -0.252 ----- -1.391 1.278 -0.442 RESID 376 (A): -2.584 0.123 ----- 0.246 -0.821 0.075 RESID 377 (D): 0.825 -0.590 ----- -0.294 2.018 -0.358 RESID 378 (Y): -1.397 -0.364 ----- 3.483 -1.217 0.626 RESID 379 (I): 9.339 -0.126 ----- 0.075 -0.251 0.872 RESID 380 (K): 2.950 -0.221 ----- 2.142 1.542 -0.809 RESID 381 (V): 0.085 0.543 ----- 1.166 -0.587 1.467 RESID 382 (F): 1.669 -0.145 ----- -0.805 0.384 1.378 RESID 383 (K): 3.031 ----- ----- 0.250 1.349 0.199 RESID 384 (P): ----- ----- ----- 1.244 -0.265 ----- RESID 385 (K): -2.144 0.013 ----- -1.414 0.177 0.420 RESID 386 (K): 1.527 -0.073 ----- -0.602 1.295 -0.171 RESID 387 (L): 0.729 0.078 ----- 0.343 0.202 0.226 RESID 388 (T): 0.907 0.276 ----- -1.133 1.633 -0.245 RESID 389 (L): 0.933 -0.221 ----- 0.584 0.147 0.191 RESID 390 (K): 0.722 -0.022 ----- -0.523 1.157 0.155 RESID 391 (G): 0.656 ----- ----- -0.036 ----- 0.105 RESID 392 (Y): 1.247 0.213 ----- -0.645 2.601 -0.482 RESID 393 (K): 0.058 -0.130 ----- 1.075 -1.118 1.083 RESID 394 (Q): 2.703 0.021 ----- 1.879 2.127 0.434 RESID 395 (Y): 0.684 0.995 ----- -0.052 2.209 1.052 RESID 396 (W): 0.349 -0.695 ----- 3.333 1.105 1.096 RESID 397 (C): 4.947 ----- ----- 0.450 0.852 0.017 RESID 398 (T): -5.975 0.500 ----- -2.057 0.808 0.693 RESID 399 (F): -2.090 0.260 ----- -0.773 2.092 0.480 RESID 400 (K): -0.912 -0.043 ----- 0.523 1.766 0.242 RESID 401 (D): 5.873 -0.247 ----- 0.138 -1.314 0.537 RESID 402 (T): 4.120 0.281 ----- -1.959 -1.013 0.296 RESID 403 (S): 0.323 0.433 ----- 0.853 1.028 0.457 RESID 404 (I): 3.829 0.487 ----- 1.495 -1.027 0.574 RESID 405 (S): 5.733 -0.026 ----- 0.414 -0.202 0.263 RESID 406 (C): -3.683 0.060 ----- -0.506 0.275 -0.367 RESID 407 (Y): -2.021 -0.127 ----- 1.158 1.335 1.942 RESID 408 (K): -0.955 0.211 ----- 3.344 -0.155 0.878 RESID 409 (S): -7.853 -0.184 ----- 0.249 0.139 -0.422 RESID 410 (K): -1.089 ----- ----- 1.380 0.340 -0.485 RESID 411 (E): -0.490 0.598 ----- 0.809 -0.733 0.246 RESID 412 (E): -0.034 0.276 ----- -2.402 0.996 -1.572 RESID 413 (S): 0.111 ----- ----- -0.861 0.330 -0.718 RESID 414 (S): 2.265 -0.037 ----- 0.331 -0.663 0.190 RESID 415 (G): 0.081 ----- ----- -1.032 ----- -0.150 RESID 416 (T): 2.797 ----- ----- ----- 0.264 0.519 RESID 417 (P): ----- -0.047 ----- 0.169 -1.081 ----- RESID 418 (A): 1.505 -0.158 ----- 0.379 -0.668 -0.379 RESID 419 (H): -6.150 -0.107 ----- -1.836 0.561 -0.614 RESID 420 (Q): -0.021 0.047 ----- 0.694 2.276 0.050 RESID 421 (M): 0.896 -0.215 ----- 0.564 -0.383 1.040 RESID 422 (N): 4.851 0.179 ----- -0.069 0.307 0.220 RESID 423 (L): 2.590 -0.162 ----- 1.440 1.367 0.589 RESID 424 (R): 4.941 0.382 ----- 2.258 -0.477 0.077 RESID 425 (G): 7.264 ----- ----- 0.041 ----- 0.428 RESID 426 (C): 0.376 0.098 ----- 1.567 0.081 0.616 RESID 427 (E): -0.822 0.179 ----- 0.900 -1.356 -0.541 RESID 428 (V): 4.358 0.110 ----- 0.568 -1.412 0.181 RESID 429 (T): 1.549 ----- ----- -0.652 2.345 1.028 RESID 430 (P): ----- 0.108 ----- 0.202 1.437 ----- RESID 431 (D): -1.398 -0.021 ----- -0.014 -0.622 -0.052 RESID 432 (V): -0.697 -0.166 ----- -0.322 1.249 0.388 RESID 433 (N): -3.862 -0.338 ----- 0.711 0.738 0.391 RESID 434 (I): 0.060 -0.584 ----- 0.121 -1.133 -0.029 RESID 435 (S): 3.229 ----- ----- 0.712 -0.931 0.348 RESID 436 (G): -1.769 ----- ----- -1.164 ----- -0.921 RESID 437 (Q): -0.023 -1.196 ----- 1.424 -4.896 -0.379 RESID 438 (K): 3.747 -0.422 ----- -0.696 0.938 -0.541 RESID 439 (F): 5.713 -0.551 ----- -2.751 0.467 -0.380 RESID 440 (N): -2.409 ----- ----- -1.153 -0.168 -0.761 RESID 441 (I): -0.290 -0.478 ----- 1.547 -0.187 1.211 RESID 442 (K): 0.437 0.029 ----- 1.300 -1.482 0.675 RESID 443 (L): 2.042 0.324 ----- 0.127 0.169 0.668 RESID 444 (L): -4.253 -0.068 ----- 1.031 -2.760 0.440 RESID 445 (I): 3.672 ----- ----- 0.126 -0.748 1.013 RESID 446 (P): ----- 0.190 ----- 1.452 0.913 ----- RESID 447 (V): 2.293 -0.052 ----- 0.812 0.864 -0.270 RESID 448 (A): 3.435 -0.196 ----- 0.840 -0.354 0.059 RESID 449 (E): -3.660 0.156 ----- -0.555 -0.621 -0.333 RESID 450 (G): 2.984 ----- ----- 1.004 ----- -0.139 RESID 451 (M): 2.247 -0.227 ----- -0.714 -0.882 0.482 RESID 452 (N): 1.731 0.018 ----- -0.808 1.052 0.523 RESID 453 (E): 1.959 1.067 ----- -1.357 1.500 -0.517 RESID 454 (I): 2.671 0.080 ----- 0.118 1.046 0.797 RESID 455 (W): -1.237 -0.374 ----- -2.110 1.194 0.127 RESID 456 (L): -0.452 -0.002 ----- -0.419 -0.297 1.416 RESID 457 (R): 3.671 0.582 ----- -0.301 -0.002 0.693 RESID 458 (C): 5.339 0.209 ----- 0.778 -1.447 -0.112 RESID 459 (D): 1.532 0.683 ----- 2.439 1.409 1.029 RESID 460 (N): -7.995 -0.261 ----- -0.308 0.112 -0.224 RESID 461 (E): -5.498 ----- ----- 0.016 0.520 -0.298 RESID 462 (K): 2.881 0.533 ----- 1.932 0.468 -0.230 RESID 463 (Q): 1.910 0.158 ----- 0.694 3.493 -0.245 RESID 464 (Y): -3.101 0.305 ----- 1.928 1.375 0.354 RESID 465 (A): -0.385 -0.175 ----- 0.879 0.660 0.767 RESID 466 (H): -4.149 -0.330 ----- 0.915 -1.266 -0.016 RESID 467 (W): 2.973 -0.836 ----- 1.019 -1.437 0.644 RESID 468 (M): 2.480 -0.037 ----- 0.230 -0.102 1.423 RESID 469 (A): -1.399 -0.348 ----- 2.049 2.025 0.153 RESID 470 (A): -3.918 -0.245 ----- 0.459 -1.395 -0.601 RESID 471 (C): 1.703 -0.012 ----- 3.529 -0.135 -0.273 RESID 472 (R): -2.320 -0.362 ----- 2.167 0.329 0.644 RESID 473 (L): 1.336 0.226 ----- 2.373 -0.533 -0.274 RESID 474 (A): 2.721 0.639 ----- 0.402 1.764 -0.358 RESID 475 (S): 0.213 0.593 ----- -0.134 0.527 0.028 RESID 476 (K): 1.135 0.311 ----- -1.310 0.011 -0.411 RESID 477 (G): -0.129 ----- ----- 0.675 ----- 0.602 RESID 478 (K): 1.455 0.010 ----- 0.673 0.021 0.725 RESID 479 (T): -8.196 0.303 ----- -0.689 2.543 0.149 RESID 480 (M): -0.886 -1.013 ----- 1.454 2.904 0.478 RESID 481 (A): -2.619 -0.371 ----- 1.099 -0.295 -0.120 RESID 482 (D): -0.565 ----- ----- ----- 3.472 0.454 RESID 483 (S): ----- 0.112 ----- 0.779 0.010 ----- RESID 484 (S): -1.667 -0.004 ----- -0.707 0.934 1.073 RESID 485 (Y): 1.013 -0.707 ----- 2.400 -0.245 0.201 RESID 486 (N): -3.170 -0.469 ----- 0.206 0.097 -0.177 RESID 487 (L): 0.095 -0.319 ----- 0.317 -0.785 -0.454 RESID 488 (E): 1.860 0.026 ----- -0.348 -0.533 -0.203 RESID 489 (V): -0.838 -0.867 ----- 2.069 -0.537 -0.361 RESID 490 (Q): -1.212 -0.222 ----- 0.422 0.053 -0.230 RESID 491 (N): 1.766 -0.158 ----- -0.000 -0.513 0.844 RESID 492 (I): 2.993 ----- ----- 2.491 1.562 0.857 RESID 493 (L): 0.869 -0.060 ----- 0.610 0.086 0.573 RESID 494 (S): 0.937 0.233 ----- 1.419 -0.198 1.016 RESID 495 (F): 0.815 0.146 ----- -0.757 -0.347 -0.138 RESID 496 (L): 1.161 -0.124 ----- -1.313 0.914 0.262 RESID 497 (K): -1.717 -0.115 ----- -0.528 0.146 0.082 RESID 498 (M): 1.725 -0.095 ----- -1.379 -0.528 -0.809 RESID 499 (Q): -0.982 -0.062 ----- -1.305 ----- -0.213 DATA CS_STAT_INFO N RMS: 3.083 ppm Count: 128 Average Difference: -0.474 +/- 3.059 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 128 Average Difference: 0.006 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.349 ppm Count: 133 Average Difference: -0.265 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 127 Average Difference: -0.338 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 128 Average Difference: -0.189 +/- 0.583 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.605 -0.480 RESID 365 (H): CA 55.015 55.015 55.936 -0.921 RESID 365 (H): CB 31.929 31.929 29.966 1.963 RESID 366 (M): N 120.431 120.431 116.160 4.271 RESID 366 (M): HA 4.345 4.345 4.623 -0.278 RESID 366 (M): CA 55.337 55.337 55.752 -0.415 RESID 366 (M): CB 32.668 32.668 33.199 -0.531 RESID 366 (M): H 8.373 8.373 8.542 -0.169 RESID 367 (G): N 109.318 109.318 110.412 -1.094 RESID 367 (G): CA 45.457 45.457 44.877 0.580 RESID 367 (G): H 8.224 8.224 8.093 0.131 RESID 368 (D): N 120.307 120.307 118.961 1.346 RESID 368 (D): HA 4.600 4.600 4.833 -0.233 RESID 368 (D): CA 54.513 54.513 53.956 0.557 RESID 368 (D): CB 41.326 41.326 44.573 -3.247 RESID 368 (D): H 8.199 8.199 7.955 0.244 RESID 369 (I): N 120.668 120.668 119.464 1.204 RESID 369 (I): HA 4.218 4.218 4.074 0.144 RESID 369 (I): CA 61.584 61.584 61.658 -0.074 RESID 369 (I): CB 38.768 38.768 37.912 0.856 RESID 369 (I): H 8.138 8.138 8.328 -0.190 RESID 370 (T): N 117.564 117.564 114.029 3.535 RESID 370 (T): HA 4.322 4.322 4.393 -0.071 RESID 370 (T): CA 62.332 62.332 61.179 1.153 RESID 370 (T): CB 69.946 69.946 69.625 0.321 RESID 370 (T): H 8.230 8.230 7.522 0.708 RESID 371 (S): N 118.467 118.467 118.135 0.332 RESID 371 (S): HA 4.445 4.445 4.730 -0.285 RESID 371 (S): CA 58.274 58.274 57.101 1.173 RESID 371 (S): CB 63.996 63.996 63.834 0.162 RESID 371 (S): H 8.158 8.158 8.480 -0.322 RESID 372 (I): N 123.959 123.959 119.859 4.100 RESID 372 (I): CA 58.716 58.716 63.861 -5.145 RESID 372 (I): CB 38.919 38.919 36.152 2.767 RESID 372 (I): H 8.112 8.112 8.224 -0.112 RESID 373 (P): HA 4.352 4.352 4.531 -0.179 RESID 373 (P): CA 63.181 63.181 61.732 1.449 RESID 373 (P): CB 31.707 31.707 30.714 0.993 RESID 374 (E): N 119.349 119.349 121.693 -2.344 RESID 374 (E): HA 4.787 4.787 4.429 0.358 RESID 374 (E): CA 55.317 55.317 55.168 0.149 RESID 374 (E): CB 33.591 33.591 31.788 1.802 RESID 374 (E): H 8.017 8.017 7.863 0.154 RESID 375 (L): N 122.288 122.288 123.377 -1.089 RESID 375 (L): HA 4.478 4.478 4.500 -0.022 RESID 375 (L): CA 53.930 53.930 54.817 -0.887 RESID 375 (L): CB 44.656 44.656 43.477 1.179 RESID 375 (L): H 8.036 8.036 8.505 -0.469 RESID 376 (A): N 125.461 125.461 127.890 -2.429 RESID 376 (A): HA 5.246 5.246 5.019 0.227 RESID 376 (A): CA 51.745 51.745 51.829 -0.084 RESID 376 (A): CB 21.586 21.586 22.137 -0.551 RESID 376 (A): H 8.181 8.181 8.329 -0.148 RESID 377 (D): N 122.242 122.242 118.803 3.439 RESID 377 (D): HA 4.319 4.319 4.835 -0.516 RESID 377 (D): CA 53.752 53.752 53.878 -0.126 RESID 377 (D): CB 46.639 46.639 44.295 2.344 RESID 377 (D): H 8.326 8.326 8.867 -0.541 RESID 378 (Y): N 118.961 118.961 118.761 0.200 RESID 378 (Y): HA 5.391 5.391 5.018 0.373 RESID 378 (Y): CA 59.581 59.581 57.842 1.739 RESID 378 (Y): CB 39.023 39.023 38.753 0.270 RESID 378 (Y): H 8.869 8.869 7.467 1.402 RESID 379 (I): N 125.214 125.214 124.255 0.959 RESID 379 (I): HA 4.330 4.330 4.211 0.119 RESID 379 (I): CA 58.732 58.732 60.016 -1.284 RESID 379 (I): CB 40.976 40.976 41.227 -0.251 RESID 379 (I): H 8.608 8.608 8.030 0.578 RESID 380 (K): N 122.917 122.917 126.501 -3.584 RESID 380 (K): HA 5.112 5.112 4.964 0.148 RESID 380 (K): CA 55.836 55.836 54.053 1.783 RESID 380 (K): CB 35.025 35.025 33.546 1.479 RESID 380 (K): H 7.424 7.424 8.535 -1.111 RESID 381 (V): N 122.839 122.839 120.187 2.652 RESID 381 (V): HA 5.263 5.263 4.832 0.431 RESID 381 (V): CA 61.516 61.516 60.605 0.911 RESID 381 (V): CB 35.148 35.148 35.925 -0.777 RESID 381 (V): H 9.223 9.223 7.726 1.497 RESID 382 (F): N 129.509 129.509 126.614 2.895 RESID 382 (F): HA 4.843 4.843 5.099 -0.256 RESID 382 (F): CA 55.505 55.505 57.054 -1.549 RESID 382 (F): CB 42.862 42.862 42.755 0.107 RESID 382 (F): H 9.451 9.451 8.598 0.853 RESID 383 (K): N 126.417 126.417 121.237 5.180 RESID 383 (K): CA 52.841 52.841 54.398 -1.557 RESID 383 (K): CB 33.219 33.219 32.221 0.998 RESID 383 (K): H 7.582 7.582 8.032 -0.450 RESID 384 (P): CA 63.697 63.697 64.027 -0.330 RESID 384 (P): CB 31.969 31.969 31.572 0.397 RESID 385 (K): N 118.026 118.026 115.267 2.759 RESID 385 (K): HA 4.215 4.215 4.068 0.147 RESID 385 (K): CA 56.345 56.345 56.800 -0.455 RESID 385 (K): CB 33.033 33.033 31.617 1.415 RESID 385 (K): H 8.138 8.138 7.798 0.340 RESID 386 (K): N 120.816 120.816 122.683 -1.867 RESID 386 (K): HA 4.186 4.186 4.279 -0.093 RESID 386 (K): CA 56.862 56.862 57.071 -0.209 RESID 386 (K): CB 32.827 32.827 32.569 0.258 RESID 386 (K): H 7.727 7.727 8.181 -0.454 RESID 387 (L): N 121.214 121.214 120.757 0.457 RESID 387 (L): HA 4.168 4.168 4.167 0.001 RESID 387 (L): CA 56.508 56.508 57.005 -0.497 RESID 387 (L): CB 41.642 41.642 42.093 -0.451 RESID 387 (L): H 8.241 8.241 8.194 0.047 RESID 388 (T): N 112.798 112.798 109.724 3.074 RESID 388 (T): HA 4.313 4.313 4.286 0.027 RESID 388 (T): CA 61.795 61.795 62.165 -0.370 RESID 388 (T): CB 69.875 69.875 69.243 0.632 RESID 388 (T): H 7.700 7.700 7.650 0.050 RESID 389 (L): N 124.091 124.091 120.986 3.105 RESID 389 (L): HA 4.354 4.354 4.553 -0.199 RESID 389 (L): CA 55.533 55.533 55.469 0.064 RESID 389 (L): CB 42.298 42.298 43.578 -1.280 RESID 389 (L): H 8.260 8.260 7.713 0.547 RESID 390 (K): N 121.153 121.153 119.072 2.081 RESID 390 (K): HA 4.320 4.320 4.397 -0.077 RESID 390 (K): CA 56.211 56.211 56.358 -0.146 RESID 390 (K): CB 33.675 33.675 33.540 0.135 RESID 390 (K): H 8.202 8.202 8.488 -0.286 RESID 391 (G): N 107.270 107.270 108.564 -1.294 RESID 391 (G): CA 44.875 44.875 45.779 -0.903 RESID 391 (G): H 7.876 7.876 7.947 -0.071 RESID 392 (Y): N 118.471 118.471 125.154 -6.683 RESID 392 (Y): HA 4.446 4.446 4.252 0.194 RESID 392 (Y): CA 59.047 59.047 59.262 -0.215 RESID 392 (Y): CB 39.825 39.825 37.129 2.696 RESID 392 (Y): H 8.183 8.183 8.583 -0.400 RESID 393 (K): N 122.833 122.833 124.569 -1.736 RESID 393 (K): HA 4.515 4.515 4.618 -0.103 RESID 393 (K): CA 55.174 55.174 54.592 0.583 RESID 393 (K): CB 35.720 35.720 35.560 0.160 RESID 393 (K): H 8.731 8.731 8.098 0.633 RESID 394 (Q): N 124.759 124.759 125.722 -0.963 RESID 394 (Q): HA 4.678 4.678 4.031 0.647 RESID 394 (Q): CA 56.607 56.607 56.242 0.365 RESID 394 (Q): CB 31.048 31.048 28.523 2.525 RESID 394 (Q): H 8.776 8.776 8.727 0.049 RESID 395 (Y): N 125.112 125.112 127.078 -1.966 RESID 395 (Y): HA 5.074 5.074 4.898 0.176 RESID 395 (Y): CA 57.164 57.164 55.750 1.414 RESID 395 (Y): CB 42.672 42.672 41.301 1.371 RESID 395 (Y): H 8.774 8.774 7.930 0.844 RESID 396 (W): N 122.638 122.638 128.022 -5.384 RESID 396 (W): HA 4.682 4.682 5.295 -0.613 RESID 396 (W): CA 57.218 57.218 52.916 4.302 RESID 396 (W): CB 29.504 29.504 28.490 1.014 RESID 396 (W): H 8.975 8.975 7.790 1.185 RESID 397 (C): N 127.146 127.146 124.295 2.851 RESID 397 (C): CA 57.367 57.367 56.776 0.591 RESID 397 (C): CB 31.706 31.706 29.859 1.847 RESID 397 (C): H 8.804 8.804 8.837 -0.033 RESID 398 (T): N 110.578 110.578 113.358 -2.780 RESID 398 (T): HA 5.358 5.358 4.983 0.375 RESID 398 (T): CA 58.704 58.704 60.304 -1.600 RESID 398 (T): CB 71.833 71.833 71.663 0.170 RESID 398 (T): H 9.090 9.090 7.875 1.215 RESID 399 (F): N 127.322 127.322 125.320 2.002 RESID 399 (F): HA 4.953 4.953 4.649 0.304 RESID 399 (F): CA 56.246 56.246 58.086 -1.840 RESID 399 (F): CB 42.185 42.185 38.590 3.595 RESID 399 (F): H 8.846 8.846 8.326 0.520 RESID 400 (K): N 125.391 125.391 125.019 0.372 RESID 400 (K): HA 4.527 4.527 4.118 0.409 RESID 400 (K): CA 55.977 55.977 56.808 -0.831 RESID 400 (K): CB 35.915 35.915 33.610 2.305 RESID 400 (K): H 8.252 8.252 8.242 0.010 RESID 401 (D): N 125.083 125.083 117.620 7.463 RESID 401 (D): HA 4.078 4.078 4.378 -0.300 RESID 401 (D): CA 57.483 57.483 57.440 0.043 RESID 401 (D): CB 39.521 39.521 40.916 -1.395 RESID 401 (D): H 9.408 9.408 8.751 0.657 RESID 402 (T): N 112.024 112.024 107.476 4.548 RESID 402 (T): HA 4.767 4.767 4.329 0.438 RESID 402 (T): CA 60.811 60.811 62.647 -1.836 RESID 402 (T): CB 68.823 68.823 69.591 -0.768 RESID 402 (T): H 8.224 8.224 7.823 0.401 RESID 403 (S): N 116.142 116.142 115.844 0.298 RESID 403 (S): HA 5.428 5.428 4.793 0.635 RESID 403 (S): CA 58.297 58.297 56.924 1.373 RESID 403 (S): CB 66.409 66.409 65.470 0.939 RESID 403 (S): H 8.197 8.197 7.634 0.563 RESID 404 (I): N 122.292 122.292 118.800 3.492 RESID 404 (I): HA 4.929 4.929 4.888 0.041 RESID 404 (I): CA 59.804 59.804 57.639 2.164 RESID 404 (I): CB 41.420 41.420 40.774 0.646 RESID 404 (I): H 8.411 8.411 7.670 0.741 RESID 405 (S): N 122.244 122.244 115.808 6.436 RESID 405 (S): HA 4.966 4.966 4.679 0.287 RESID 405 (S): CA 57.735 57.735 57.087 0.648 RESID 405 (S): CB 65.388 65.388 65.687 -0.299 RESID 405 (S): H 8.752 8.752 8.304 0.448 RESID 406 (C): N 120.004 120.004 121.948 -1.944 RESID 406 (C): HA 4.967 4.967 5.037 -0.070 RESID 406 (C): CA 57.058 57.058 58.215 -1.157 RESID 406 (C): CB 29.440 29.440 28.233 1.207 RESID 406 (C): H 8.470 8.470 8.410 0.060 RESID 407 (Y): N 122.704 122.704 127.913 -5.209 RESID 407 (Y): HA 5.023 5.023 5.035 -0.012 RESID 407 (Y): CA 56.983 56.983 57.695 -0.712 RESID 407 (Y): CB 41.574 41.574 40.333 1.241 RESID 407 (Y): H 10.013 10.013 8.626 1.387 RESID 408 (K): N 121.897 121.897 122.941 -1.044 RESID 408 (K): HA 4.346 4.346 4.692 -0.346 RESID 408 (K): CA 60.019 60.019 56.915 3.104 RESID 408 (K): CB 32.712 32.712 34.266 -1.554 RESID 408 (K): H 9.734 9.734 8.580 1.154 RESID 409 (S): N 106.720 106.720 109.426 -2.706 RESID 409 (S): HA 4.776 4.776 4.960 -0.184 RESID 409 (S): CA 57.180 57.180 57.698 -0.518 RESID 409 (S): CB 65.870 65.870 64.850 1.020 RESID 409 (S): H 7.518 7.518 7.708 -0.190 RESID 410 (K): N 122.302 122.302 120.969 1.333 RESID 410 (K): CA 59.234 59.234 58.657 0.577 RESID 410 (K): CB 32.299 32.299 32.150 0.149 RESID 410 (K): H 8.195 8.195 8.824 -0.629 RESID 411 (E): N 118.983 118.983 120.897 -1.914 RESID 411 (E): HA 4.782 4.782 4.042 0.741 RESID 411 (E): CA 59.535 59.535 58.825 0.710 RESID 411 (E): CB 28.688 28.688 29.428 -0.740 RESID 411 (E): H 8.752 8.752 8.080 0.672 RESID 412 (E): N 118.384 118.384 118.554 -0.170 RESID 412 (E): HA 4.493 4.493 4.274 0.219 RESID 412 (E): CA 55.789 55.789 56.732 -0.943 RESID 412 (E): CB 30.005 30.005 29.005 1.000 RESID 412 (E): H 7.234 7.234 7.708 -0.474 RESID 413 (S): N 114.767 114.767 117.626 -2.859 RESID 413 (S): CA 59.764 59.764 61.486 -1.722 RESID 413 (S): CB 62.965 62.965 63.126 -0.161 RESID 413 (S): H 7.382 7.382 8.548 -1.166 RESID 414 (S): N 114.496 114.496 115.062 -0.566 RESID 414 (S): HA 4.560 4.560 4.580 -0.020 RESID 414 (S): CA 58.574 58.574 57.565 1.009 RESID 414 (S): CB 63.829 63.829 63.292 0.537 RESID 414 (S): H 7.682 7.682 8.343 -0.661 RESID 415 (G): N 111.107 111.107 109.099 2.008 RESID 415 (G): CA 44.233 44.233 44.849 -0.616 RESID 415 (G): H 7.918 7.918 7.803 0.115 RESID 416 (T): N 120.214 120.214 114.435 5.779 RESID 416 (T): CB 70.035 70.035 70.505 -0.470 RESID 416 (T): H 8.622 8.622 8.101 0.521 RESID 417 (P): HA 4.475 4.475 4.128 0.347 RESID 417 (P): CA 63.045 63.045 63.610 -0.565 RESID 417 (P): CB 31.578 31.578 31.315 0.263 RESID 418 (A): N 125.591 125.591 125.989 -0.398 RESID 418 (A): HA 3.956 3.956 4.066 -0.110 RESID 418 (A): CA 54.535 54.535 53.627 0.908 RESID 418 (A): CB 18.907 18.907 19.529 -0.622 RESID 418 (A): H 8.288 8.288 8.539 -0.251 RESID 419 (H): N 108.119 108.119 117.424 -9.305 RESID 419 (H): HA 4.622 4.622 4.697 -0.075 RESID 419 (H): CA 54.580 54.580 55.451 -0.871 RESID 419 (H): CB 34.219 34.219 30.949 3.270 RESID 419 (H): H 7.072 7.072 7.979 -0.907 RESID 420 (Q): N 123.083 123.083 124.099 -1.016 RESID 420 (Q): HA 5.155 5.155 4.585 0.570 RESID 420 (Q): CA 55.504 55.504 55.086 0.418 RESID 420 (Q): CB 32.490 32.490 29.731 2.759 RESID 420 (Q): H 8.669 8.669 8.281 0.388 RESID 421 (M): N 122.330 122.330 118.589 3.741 RESID 421 (M): HA 4.621 4.621 4.591 0.030 RESID 421 (M): CA 54.892 54.892 53.795 1.097 RESID 421 (M): CB 35.650 35.650 35.857 -0.207 RESID 421 (M): H 8.995 8.995 7.573 1.422 RESID 422 (N): N 123.220 123.220 118.982 4.238 RESID 422 (N): HA 4.948 4.948 4.764 0.184 RESID 422 (N): CA 52.631 52.631 52.373 0.258 RESID 422 (N): CB 38.739 38.739 37.790 0.949 RESID 422 (N): H 8.728 8.728 8.486 0.242 RESID 423 (L): N 126.072 126.072 124.144 1.928 RESID 423 (L): HA 4.116 4.116 4.249 -0.133 RESID 423 (L): CA 56.613 56.613 55.461 1.152 RESID 423 (L): CB 42.457 42.457 41.750 0.707 RESID 423 (L): H 8.942 8.942 8.244 0.698 RESID 424 (R): N 121.977 121.977 116.690 5.287 RESID 424 (R): HA 4.372 4.372 3.942 0.430 RESID 424 (R): CA 59.034 59.034 56.532 2.502 RESID 424 (R): CB 29.610 29.610 30.042 -0.432 RESID 424 (R): H 8.000 8.000 7.760 0.240 RESID 425 (G): N 114.852 114.852 107.948 6.904 RESID 425 (G): CA 45.810 45.810 45.485 0.325 RESID 425 (G): H 9.033 9.033 8.752 0.281 RESID 426 (C): N 117.102 117.102 116.701 0.401 RESID 426 (C): HA 4.899 4.899 4.552 0.347 RESID 426 (C): CA 57.760 57.760 57.300 0.460 RESID 426 (C): CB 28.824 28.824 29.782 -0.958 RESID 426 (C): H 8.248 8.248 7.557 0.691 RESID 427 (E): N 119.501 119.501 121.863 -2.362 RESID 427 (E): HA 4.777 4.777 4.320 0.457 RESID 427 (E): CA 55.391 55.391 56.279 -0.888 RESID 427 (E): CB 31.938 31.938 31.645 0.293 RESID 427 (E): H 8.449 8.449 8.770 -0.321 RESID 428 (V): N 125.286 125.286 123.003 2.283 RESID 428 (V): HA 4.890 4.890 4.367 0.523 RESID 428 (V): CA 60.752 60.752 62.063 -1.311 RESID 428 (V): CB 33.975 33.975 34.987 -1.012 RESID 428 (V): H 8.624 8.624 8.403 0.221 RESID 429 (T): N 124.132 124.132 124.885 -0.753 RESID 429 (T): CA 59.338 59.338 61.023 -1.685 RESID 429 (T): CB 72.021 72.021 70.239 1.782 RESID 429 (T): H 9.247 9.247 8.021 1.226 RESID 430 (P): HA 4.649 4.649 4.642 0.007 RESID 430 (P): CA 62.738 62.738 62.369 0.369 RESID 430 (P): CB 33.568 33.568 32.270 1.298 RESID 431 (D): N 122.066 122.066 122.372 -0.306 RESID 431 (D): HA 4.647 4.647 4.940 -0.293 RESID 431 (D): CA 54.669 54.669 54.518 0.151 RESID 431 (D): CB 42.105 42.105 43.069 -0.964 RESID 431 (D): H 8.250 8.250 8.452 -0.202 RESID 432 (V): N 121.874 121.874 122.402 -0.528 RESID 432 (V): HA 4.499 4.499 4.707 -0.208 RESID 432 (V): CA 60.088 60.088 59.712 0.376 RESID 432 (V): CB 35.032 35.032 34.639 0.393 RESID 432 (V): H 8.305 8.305 8.105 0.200 RESID 433 (N): N 124.366 124.366 126.999 -2.633 RESID 433 (N): HA 4.682 4.682 4.895 -0.213 RESID 433 (N): CA 52.761 52.761 52.521 0.240 RESID 433 (N): CB 40.279 40.279 39.906 0.373 RESID 433 (N): H 8.637 8.637 8.247 0.390 RESID 434 (I): N 126.786 126.786 124.872 1.914 RESID 434 (I): HA 3.371 3.371 3.708 -0.337 RESID 434 (I): CA 64.518 64.518 64.085 0.433 RESID 434 (I): CB 37.175 37.175 37.944 -0.769 RESID 434 (I): H 8.943 8.943 8.815 0.128 RESID 435 (S): N 118.305 118.305 116.500 1.805 RESID 435 (S): CA 61.633 61.633 60.811 0.822 RESID 435 (S): CB 62.435 62.435 62.871 -0.436 RESID 435 (S): H 8.578 8.578 8.588 -0.010 RESID 436 (G): N 107.443 107.443 105.932 1.511 RESID 436 (G): CA 44.861 44.861 44.571 0.290 RESID 436 (G): H 7.620 7.620 7.512 0.108 RESID 437 (Q): N 116.895 116.895 117.426 -0.531 RESID 437 (Q): HA 3.290 3.290 3.426 -0.136 RESID 437 (Q): CA 56.701 56.701 56.163 0.538 RESID 437 (Q): CB 26.745 26.745 25.287 1.458 RESID 437 (Q): H 7.798 7.798 7.803 -0.005 RESID 438 (K): N 119.308 119.308 121.717 -2.409 RESID 438 (K): HA 4.142 4.142 4.440 -0.298 RESID 438 (K): CA 55.043 55.043 54.541 0.502 RESID 438 (K): CB 33.945 33.945 33.087 0.859 RESID 438 (K): H 7.522 7.522 7.738 -0.216 RESID 439 (F): N 125.905 125.905 122.694 3.211 RESID 439 (F): HA 4.211 4.211 3.949 0.262 RESID 439 (F): CA 55.639 55.639 57.906 -2.267 RESID 439 (F): CB 38.929 38.929 38.484 0.445 RESID 439 (F): H 8.461 8.461 8.146 0.315 RESID 440 (N): N 120.787 120.787 121.765 -0.978 RESID 440 (N): CA 51.913 51.913 52.455 -0.542 RESID 440 (N): CB 40.803 40.803 41.190 -0.387 RESID 440 (N): H 7.638 7.638 8.139 -0.501 RESID 441 (I): N 123.421 123.421 126.292 -2.871 RESID 441 (I): HA 4.171 4.171 4.224 -0.053 RESID 441 (I): CA 61.567 61.567 60.054 1.512 RESID 441 (I): CB 41.487 41.487 38.379 3.108 RESID 441 (I): H 9.550 9.550 8.285 1.265 RESID 442 (K): N 126.267 126.267 130.710 -4.443 RESID 442 (K): HA 4.462 4.462 4.054 0.408 RESID 442 (K): CA 56.383 56.383 54.853 1.530 RESID 442 (K): CB 32.987 32.987 31.608 1.379 RESID 442 (K): H 8.703 8.703 8.115 0.588 RESID 443 (L): N 125.194 125.194 127.575 -2.381 RESID 443 (L): HA 5.272 5.272 4.485 0.787 RESID 443 (L): CA 53.349 53.349 53.308 0.041 RESID 443 (L): CB 44.704 44.704 42.988 1.716 RESID 443 (L): H 9.223 9.223 7.566 1.657 RESID 444 (L): N 122.753 122.753 126.470 -3.717 RESID 444 (L): HA 5.014 5.014 5.045 -0.031 RESID 444 (L): CA 53.918 53.918 53.416 0.502 RESID 444 (L): CB 43.624 43.624 46.327 -2.703 RESID 444 (L): H 8.420 8.420 8.341 0.079 RESID 445 (I): N 125.584 125.584 121.719 3.865 RESID 445 (I): CA 58.285 58.285 58.342 -0.057 RESID 445 (I): CB 41.036 41.036 42.065 -1.028 RESID 445 (I): H 9.010 9.010 7.924 1.086 RESID 446 (P): HA 4.919 4.919 5.017 -0.098 RESID 446 (P): CA 64.033 64.033 62.311 1.722 RESID 446 (P): CB 31.947 31.947 31.884 0.063 RESID 447 (V): N 119.780 119.780 117.734 2.046 RESID 447 (V): HA 4.503 4.503 4.307 0.196 RESID 447 (V): CA 60.342 60.342 59.619 0.723 RESID 447 (V): CB 35.266 35.266 34.365 0.901 RESID 447 (V): H 8.304 8.304 8.366 -0.062 RESID 448 (A): N 125.178 125.178 121.568 3.610 RESID 448 (A): HA 3.975 3.975 4.050 -0.075 RESID 448 (A): CA 55.561 55.561 54.858 0.704 RESID 448 (A): CB 17.988 17.988 18.422 -0.434 RESID 448 (A): H 8.526 8.526 8.386 0.140 RESID 449 (E): N 114.625 114.625 118.398 -3.773 RESID 449 (E): HA 4.290 4.290 4.130 0.160 RESID 449 (E): CA 56.731 56.731 57.515 -0.784 RESID 449 (E): CB 29.260 29.260 29.887 -0.626 RESID 449 (E): H 8.402 8.402 8.728 -0.326 RESID 450 (G): N 109.432 109.432 105.942 3.490 RESID 450 (G): CA 45.837 45.837 44.845 0.992 RESID 450 (G): H 7.711 7.711 7.886 -0.175 RESID 451 (M): N 121.382 121.382 120.220 1.162 RESID 451 (M): HA 5.076 5.076 5.028 0.048 RESID 451 (M): CA 53.860 53.860 54.677 -0.817 RESID 451 (M): CB 35.942 35.942 37.621 -1.679 RESID 451 (M): H 8.355 8.355 7.718 0.637 RESID 452 (N): N 123.538 123.538 122.313 1.225 RESID 452 (N): HA 4.953 4.953 4.918 0.035 RESID 452 (N): CA 51.748 51.748 52.523 -0.775 RESID 452 (N): CB 40.642 40.642 39.511 1.131 RESID 452 (N): H 9.338 9.338 8.830 0.508 RESID 453 (E): N 125.978 125.978 126.053 -0.075 RESID 453 (E): HA 5.344 5.344 4.157 1.187 RESID 453 (E): CA 55.273 55.273 56.873 -1.600 RESID 453 (E): CB 31.743 31.743 30.231 1.512 RESID 453 (E): H 8.168 8.168 8.381 -0.213 RESID 454 (I): N 126.776 126.776 126.708 0.068 RESID 454 (I): HA 4.566 4.566 4.395 0.171 RESID 454 (I): CA 60.048 60.048 59.658 0.390 RESID 454 (I): CB 42.262 42.262 40.120 2.142 RESID 454 (I): H 9.000 9.000 7.550 1.450 RESID 455 (W): N 125.987 125.987 126.862 -0.875 RESID 455 (W): HA 4.592 4.592 5.034 -0.442 RESID 455 (W): CA 53.790 53.790 55.488 -1.698 RESID 455 (W): CB 31.386 31.386 31.881 -0.495 RESID 455 (W): H 9.278 9.278 8.168 1.110 RESID 456 (L): N 120.912 120.912 123.036 -2.124 RESID 456 (L): HA 5.362 5.362 5.163 0.199 RESID 456 (L): CA 53.216 53.216 53.140 0.076 RESID 456 (L): CB 43.594 43.594 44.293 -0.699 RESID 456 (L): H 9.534 9.534 8.344 1.190 RESID 457 (R): N 123.669 123.669 122.207 1.462 RESID 457 (R): HA 5.271 5.271 4.674 0.597 RESID 457 (R): CA 55.417 55.417 56.324 -0.907 RESID 457 (R): CB 33.262 33.262 32.145 1.117 RESID 457 (R): H 9.439 9.439 7.982 1.457 RESID 458 (C): N 125.273 125.273 118.275 6.998 RESID 458 (C): HA 4.698 4.698 4.534 0.164 RESID 458 (C): CA 58.792 58.792 58.983 -0.191 RESID 458 (C): CB 30.403 30.403 31.517 -1.114 RESID 458 (C): H 8.652 8.652 8.673 -0.021 RESID 459 (D): N 119.661 119.661 119.180 0.481 RESID 459 (D): HA 4.740 4.740 4.972 -0.232 RESID 459 (D): CA 56.228 56.228 53.905 2.323 RESID 459 (D): CB 43.585 43.585 41.796 1.789 RESID 459 (D): H 9.116 9.116 8.217 0.899 RESID 460 (N): N 109.173 109.173 116.199 -7.026 RESID 460 (N): HA 4.372 4.372 4.798 -0.426 RESID 460 (N): CA 52.014 52.014 52.127 -0.113 RESID 460 (N): CB 40.811 40.811 40.873 -0.062 RESID 460 (N): H 7.054 7.054 7.102 -0.048 RESID 461 (E): N 119.220 119.220 120.937 -1.717 RESID 461 (E): CA 60.044 60.044 59.557 0.487 RESID 461 (E): CB 29.768 29.768 29.659 0.109 RESID 461 (E): H 8.937 8.937 9.018 -0.081 RESID 462 (K): N 120.647 120.647 120.124 0.523 RESID 462 (K): HA 4.645 4.645 4.031 0.614 RESID 462 (K): CA 60.536 60.536 58.833 1.703 RESID 462 (K): CB 32.228 32.228 31.789 0.439 RESID 462 (K): H 8.033 8.033 8.146 -0.113 RESID 463 (Q): N 121.938 121.938 116.772 5.166 RESID 463 (Q): HA 4.400 4.400 3.668 0.732 RESID 463 (Q): CA 59.395 59.395 58.008 1.387 RESID 463 (Q): CB 32.214 32.214 28.064 4.150 RESID 463 (Q): H 8.372 8.372 7.630 0.742 RESID 464 (Y): N 117.422 117.422 121.423 -4.001 RESID 464 (Y): HA 4.616 4.616 3.973 0.643 RESID 464 (Y): CA 61.677 61.677 61.662 0.015 RESID 464 (Y): CB 38.859 38.859 38.020 0.839 RESID 464 (Y): H 8.221 8.221 7.794 0.427 RESID 465 (A): N 120.655 120.655 118.078 2.577 RESID 465 (A): HA 3.715 3.715 3.891 -0.176 RESID 465 (A): CA 55.913 55.913 54.716 1.197 RESID 465 (A): CB 18.802 18.802 18.745 0.057 RESID 465 (A): H 8.637 8.637 8.020 0.617 RESID 466 (H): N 112.871 112.871 116.521 -3.650 RESID 466 (H): HA 4.141 4.141 4.611 -0.470 RESID 466 (H): CA 60.627 60.627 57.806 2.821 RESID 466 (H): CB 28.858 28.858 29.665 -0.807 RESID 466 (H): H 7.852 7.852 8.166 -0.314 RESID 467 (W): N 121.317 121.317 119.759 1.558 RESID 467 (W): HA 3.695 3.695 4.264 -0.569 RESID 467 (W): CA 62.342 62.342 62.124 0.218 RESID 467 (W): CB 27.505 27.505 28.917 -1.412 RESID 467 (W): H 8.668 8.668 7.796 0.872 RESID 468 (M): N 122.346 122.346 117.405 4.941 RESID 468 (M): HA 4.086 4.086 4.009 0.077 RESID 468 (M): CA 58.743 58.743 58.675 0.068 RESID 468 (M): CB 31.402 31.402 30.404 0.998 RESID 468 (M): H 9.790 9.790 7.757 2.033 RESID 469 (A): N 119.758 119.758 122.278 -2.520 RESID 469 (A): HA 3.705 3.705 3.857 -0.152 RESID 469 (A): CA 56.129 56.129 54.718 1.411 RESID 469 (A): CB 20.405 20.405 17.982 2.423 RESID 469 (A): H 7.702 7.702 8.007 -0.305 RESID 470 (A): N 119.233 119.233 120.553 -1.320 RESID 470 (A): HA 3.546 3.546 3.916 -0.370 RESID 470 (A): CA 55.821 55.821 54.528 1.293 RESID 470 (A): CB 16.732 16.732 18.107 -1.375 RESID 470 (A): H 7.156 7.156 7.994 -0.838 RESID 471 (C): N 116.736 116.736 115.539 1.197 RESID 471 (C): HA 4.057 4.057 4.266 -0.209 RESID 471 (C): CA 64.571 64.571 62.002 2.569 RESID 471 (C): CB 27.393 27.393 26.665 0.728 RESID 471 (C): H 8.256 8.256 8.242 0.013 RESID 472 (R): N 118.644 118.644 119.760 -1.116 RESID 472 (R): HA 3.734 3.734 4.053 -0.319 RESID 472 (R): CA 60.204 60.204 59.397 0.807 RESID 472 (R): CB 30.317 30.317 30.219 0.098 RESID 472 (R): H 8.403 8.403 7.476 0.927 RESID 473 (L): N 121.877 121.877 118.154 3.723 RESID 473 (L): HA 3.800 3.800 4.271 -0.471 RESID 473 (L): CA 59.855 59.855 57.007 2.848 RESID 473 (L): CB 40.420 40.420 39.825 0.595 RESID 473 (L): H 7.916 7.916 7.557 0.359 RESID 474 (A): N 122.765 122.765 122.439 0.326 RESID 474 (A): HA 4.480 4.480 3.969 0.511 RESID 474 (A): CA 55.261 55.261 54.885 0.376 RESID 474 (A): CB 19.875 19.875 17.746 2.129 RESID 474 (A): H 8.393 8.393 7.979 0.414 RESID 475 (S): N 113.613 113.613 112.942 0.671 RESID 475 (S): HA 4.782 4.782 4.330 0.452 RESID 475 (S): CA 61.090 61.090 60.478 0.612 RESID 475 (S): CB 63.612 63.612 63.408 0.204 RESID 475 (S): H 8.150 8.150 7.846 0.304 RESID 476 (K): N 118.734 118.734 118.706 0.028 RESID 476 (K): HA 4.553 4.553 4.195 0.358 RESID 476 (K): CA 55.144 55.144 57.124 -1.980 RESID 476 (K): CB 32.591 32.591 31.926 0.665 RESID 476 (K): H 7.239 7.239 7.946 -0.707 RESID 477 (G): N 107.818 107.818 107.525 0.293 RESID 477 (G): CA 45.986 45.986 45.352 0.633 RESID 477 (G): H 8.401 8.401 7.655 0.746 RESID 478 (K): N 120.938 120.938 120.862 0.076 RESID 478 (K): HA 4.573 4.573 4.782 -0.209 RESID 478 (K): CA 54.847 54.847 54.623 0.224 RESID 478 (K): CB 35.321 35.321 35.083 0.238 RESID 478 (K): H 8.142 8.142 7.643 0.499 RESID 479 (T): N 108.076 108.076 114.285 -6.209 RESID 479 (T): HA 4.671 4.671 4.266 0.405 RESID 479 (T): CA 59.191 59.191 60.752 -1.562 RESID 479 (T): CB 72.228 72.228 69.772 2.456 RESID 479 (T): H 7.926 7.926 8.294 -0.368 RESID 480 (M): N 116.403 116.403 116.848 -0.445 RESID 480 (M): HA 3.352 3.352 3.876 -0.524 RESID 480 (M): CA 57.947 57.947 55.672 2.275 RESID 480 (M): CB 33.920 33.920 31.108 2.812 RESID 480 (M): H 8.899 8.899 8.521 0.378 RESID 481 (A): N 117.786 117.786 120.169 -2.383 RESID 481 (A): HA 4.084 4.084 3.994 0.090 RESID 481 (A): CA 52.595 52.595 53.585 -0.990 RESID 481 (A): CB 19.062 19.062 19.152 -0.090 RESID 481 (A): H 7.645 7.645 8.142 -0.496 RESID 482 (D): N 120.348 120.348 116.991 3.357 RESID 482 (D): CB 44.616 44.616 39.798 4.818 RESID 482 (D): H 7.887 7.887 8.272 -0.385 RESID 483 (S): HA 4.223 4.223 4.175 0.048 RESID 483 (S): CA 61.455 61.455 61.528 -0.073 RESID 483 (S): CB 62.996 62.996 63.117 -0.121 RESID 484 (S): N 116.845 116.845 116.366 0.479 RESID 484 (S): HA 4.321 4.321 4.340 -0.019 RESID 484 (S): CA 60.584 60.584 59.865 0.719 RESID 484 (S): CB 64.314 64.314 63.070 1.244 RESID 484 (S): H 8.875 8.875 7.915 0.960 RESID 485 (Y): N 124.153 124.153 122.799 1.354 RESID 485 (Y): HA 3.880 3.880 3.982 -0.102 RESID 485 (Y): CA 63.314 63.314 61.738 1.576 RESID 485 (Y): CB 37.741 37.741 38.227 -0.486 RESID 485 (Y): H 8.018 8.018 8.148 -0.130 RESID 486 (N): N 115.339 115.339 116.123 -0.784 RESID 486 (N): HA 3.941 3.941 4.226 -0.285 RESID 486 (N): CA 56.706 56.706 56.181 0.525 RESID 486 (N): CB 38.056 38.056 38.013 0.043 RESID 486 (N): H 8.665 8.665 7.882 0.783 RESID 487 (L): N 119.454 119.454 119.333 0.121 RESID 487 (L): HA 3.938 3.938 4.091 -0.153 RESID 487 (L): CA 57.670 57.670 57.247 0.423 RESID 487 (L): CB 41.568 41.568 41.815 -0.247 RESID 487 (L): H 7.105 7.105 7.741 -0.636 RESID 488 (E): N 121.189 121.189 117.980 3.209 RESID 488 (E): HA 4.030 4.030 4.116 -0.086 RESID 488 (E): CA 59.035 59.035 58.556 0.478 RESID 488 (E): CB 29.085 29.085 29.416 -0.332 RESID 488 (E): H 8.053 8.053 7.647 0.406 RESID 489 (V): N 119.073 119.073 118.121 0.952 RESID 489 (V): HA 3.018 3.018 3.526 -0.508 RESID 489 (V): CA 67.322 67.322 65.834 1.488 RESID 489 (V): CB 31.659 31.659 31.093 0.566 RESID 489 (V): H 7.769 7.769 7.097 0.672 RESID 490 (Q): N 116.214 116.214 117.617 -1.403 RESID 490 (Q): HA 3.832 3.832 4.005 -0.173 RESID 490 (Q): CA 58.756 58.756 58.343 0.413 RESID 490 (Q): CB 28.112 28.112 28.033 0.079 RESID 490 (Q): H 7.542 7.542 7.934 -0.392 RESID 491 (N): N 120.003 120.003 117.705 2.298 RESID 491 (N): HA 4.419 4.419 4.664 -0.245 RESID 491 (N): CA 56.160 56.160 55.102 1.058 RESID 491 (N): CB 38.060 38.060 38.477 -0.417 RESID 491 (N): H 8.582 8.582 8.153 0.429 RESID 492 (I): N 122.365 122.365 121.500 0.865 RESID 492 (I): CA 65.753 65.753 63.971 1.782 RESID 492 (I): CB 38.146 38.146 36.290 1.856 RESID 492 (I): H 8.186 8.186 7.572 0.614 RESID 493 (L): N 119.597 119.597 119.949 -0.352 RESID 493 (L): HA 4.005 4.005 4.023 -0.018 RESID 493 (L): CA 58.859 58.859 58.229 0.630 RESID 493 (L): CB 41.536 41.536 40.138 1.398 RESID 493 (L): H 8.224 8.224 7.854 0.370 RESID 494 (S): N 114.884 114.884 114.969 -0.085 RESID 494 (S): HA 4.430 4.430 4.282 0.148 RESID 494 (S): CA 62.072 62.072 61.010 1.062 RESID 494 (S): CB 62.703 62.703 62.527 0.176 RESID 494 (S): H 8.464 8.464 8.277 0.187 RESID 495 (F): N 123.047 123.047 121.104 1.943 RESID 495 (F): HA 4.377 4.377 4.304 0.073 RESID 495 (F): CA 60.913 60.913 61.460 -0.547 RESID 495 (F): CB 39.050 39.050 38.750 0.300 RESID 495 (F): H 7.915 7.915 9.263 -1.348 RESID 496 (L): N 119.311 119.311 119.668 -0.357 RESID 496 (L): HA 3.905 3.905 3.994 -0.089 RESID 496 (L): CA 57.601 57.601 57.834 -0.233 RESID 496 (L): CB 41.901 41.901 40.707 1.194 RESID 496 (L): H 8.386 8.386 7.769 0.617 RESID 497 (K): N 117.550 117.550 118.329 -0.779 RESID 497 (K): HA 3.940 3.940 3.995 -0.055 RESID 497 (K): CA 58.275 58.275 58.859 -0.584 RESID 497 (K): CB 32.494 32.494 31.987 0.507 RESID 497 (K): H 7.670 7.670 7.685 -0.015 RESID 498 (M): N 116.106 116.106 112.355 3.751 RESID 498 (M): HA 4.354 4.354 4.666 -0.312 RESID 498 (M): CA 55.994 55.994 54.968 1.026 RESID 498 (M): CB 32.772 32.772 31.973 0.799 RESID 498 (M): H 7.421 7.421 7.386 0.035 RESID 499 (Q): N 118.651 118.651 120.723 -2.072 RESID 499 (Q): HA 4.184 4.184 3.836 0.348 RESID 499 (Q): CA 55.308 55.308 58.199 -2.891 RESID 499 (Q): H 7.617 7.617 8.072 -0.455 N HA C CA CB H RESID 366 (M): 4.271 -0.278 ----- -0.415 -0.531 -0.169 RESID 367 (G): -1.094 ----- ----- 0.580 ----- 0.131 RESID 368 (D): 1.346 -0.233 ----- 0.557 -3.247 0.244 RESID 369 (I): 1.204 0.144 ----- -0.074 0.856 -0.190 RESID 370 (T): 3.535 -0.071 ----- 1.153 0.321 0.708 RESID 371 (S): 0.332 -0.285 ----- 1.173 0.162 -0.322 RESID 372 (I): 4.100 ----- ----- -5.145 2.767 -0.112 RESID 373 (P): ----- -0.179 ----- 1.449 0.993 ----- RESID 374 (E): -2.344 0.358 ----- 0.149 1.802 0.154 RESID 375 (L): -1.089 -0.022 ----- -0.887 1.179 -0.469 RESID 376 (A): -2.429 0.227 ----- -0.084 -0.551 -0.148 RESID 377 (D): 3.439 -0.516 ----- -0.126 2.344 -0.541 RESID 378 (Y): 0.200 0.373 ----- 1.739 0.270 1.402 RESID 379 (I): 0.959 0.119 ----- -1.284 -0.251 0.578 RESID 380 (K): -3.584 0.148 ----- 1.783 1.479 -1.111 RESID 381 (V): 2.652 0.431 ----- 0.911 -0.777 1.497 RESID 382 (F): 2.895 -0.256 ----- -1.549 0.107 0.853 RESID 383 (K): 5.180 ----- ----- -1.557 0.998 -0.450 RESID 384 (P): ----- ----- ----- -0.330 0.397 ----- RESID 385 (K): 2.759 0.147 ----- -0.455 1.415 0.340 RESID 386 (K): -1.867 -0.093 ----- -0.209 0.258 -0.454 RESID 387 (L): 0.457 0.001 ----- -0.497 -0.451 0.047 RESID 388 (T): 3.074 0.027 ----- -0.370 0.632 0.050 RESID 389 (L): 3.105 -0.199 ----- 0.064 -1.280 0.547 RESID 390 (K): 2.081 -0.077 ----- -0.146 0.135 -0.286 RESID 391 (G): -1.294 ----- ----- -0.903 ----- -0.071 RESID 392 (Y): -6.683 0.194 ----- -0.215 2.696 -0.400 RESID 393 (K): -1.736 -0.103 ----- 0.583 0.160 0.633 RESID 394 (Q): -0.963 0.647 ----- 0.365 2.525 0.049 RESID 395 (Y): -1.966 0.176 ----- 1.414 1.371 0.844 RESID 396 (W): -5.384 -0.613 ----- 4.302 1.014 1.185 RESID 397 (C): 2.851 ----- ----- 0.591 1.847 -0.033 RESID 398 (T): -2.780 0.375 ----- -1.600 0.170 1.215 RESID 399 (F): 2.002 0.304 ----- -1.840 3.595 0.520 RESID 400 (K): 0.372 0.409 ----- -0.831 2.305 0.010 RESID 401 (D): 7.463 -0.300 ----- 0.043 -1.395 0.657 RESID 402 (T): 4.548 0.438 ----- -1.836 -0.768 0.401 RESID 403 (S): 0.298 0.635 ----- 1.373 0.939 0.563 RESID 404 (I): 3.492 0.041 ----- 2.164 0.646 0.741 RESID 405 (S): 6.436 0.287 ----- 0.648 -0.299 0.448 RESID 406 (C): -1.944 -0.070 ----- -1.157 1.207 0.060 RESID 407 (Y): -5.209 -0.012 ----- -0.712 1.241 1.387 RESID 408 (K): -1.044 -0.346 ----- 3.104 -1.554 1.154 RESID 409 (S): -2.706 -0.184 ----- -0.518 1.020 -0.190 RESID 410 (K): 1.333 ----- ----- 0.577 0.149 -0.629 RESID 411 (E): -1.914 0.741 ----- 0.710 -0.740 0.672 RESID 412 (E): -0.170 0.219 ----- -0.943 1.000 -0.474 RESID 413 (S): -2.859 ----- ----- -1.722 -0.161 -1.166 RESID 414 (S): -0.566 -0.020 ----- 1.009 0.537 -0.661 RESID 415 (G): 2.008 ----- ----- -0.616 ----- 0.115 RESID 416 (T): 5.779 ----- ----- ----- -0.470 0.521 RESID 417 (P): ----- 0.347 ----- -0.565 0.263 ----- RESID 418 (A): -0.398 -0.110 ----- 0.908 -0.622 -0.251 RESID 419 (H): -9.305 -0.075 ----- -0.871 3.270 -0.907 RESID 420 (Q): -1.016 0.570 ----- 0.418 2.759 0.388 RESID 421 (M): 3.741 0.030 ----- 1.097 -0.207 1.422 RESID 422 (N): 4.238 0.184 ----- 0.258 0.949 0.242 RESID 423 (L): 1.928 -0.133 ----- 1.152 0.707 0.698 RESID 424 (R): 5.287 0.430 ----- 2.502 -0.432 0.240 RESID 425 (G): 6.904 ----- ----- 0.325 ----- 0.281 RESID 426 (C): 0.401 0.347 ----- 0.460 -0.958 0.691 RESID 427 (E): -2.362 0.457 ----- -0.888 0.293 -0.321 RESID 428 (V): 2.283 0.523 ----- -1.311 -1.012 0.221 RESID 429 (T): -0.753 ----- ----- -1.685 1.782 1.226 RESID 430 (P): ----- 0.007 ----- 0.369 1.298 ----- RESID 431 (D): -0.306 -0.293 ----- 0.151 -0.964 -0.202 RESID 432 (V): -0.528 -0.208 ----- 0.376 0.393 0.200 RESID 433 (N): -2.633 -0.213 ----- 0.240 0.373 0.390 RESID 434 (I): 1.914 -0.337 ----- 0.433 -0.769 0.128 RESID 435 (S): 1.805 ----- ----- 0.822 -0.436 -0.010 RESID 436 (G): 1.511 ----- ----- 0.290 ----- 0.108 RESID 437 (Q): -0.531 -0.136 ----- 0.538 1.458 -0.005 RESID 438 (K): -2.409 -0.298 ----- 0.502 0.859 -0.216 RESID 439 (F): 3.211 0.262 ----- -2.267 0.445 0.315 RESID 440 (N): -0.978 ----- ----- -0.542 -0.387 -0.501 RESID 441 (I): -2.871 -0.053 ----- 1.512 3.108 1.265 RESID 442 (K): -4.443 0.408 ----- 1.530 1.379 0.588 RESID 443 (L): -2.381 0.787 ----- 0.041 1.716 1.657 RESID 444 (L): -3.717 -0.031 ----- 0.502 -2.703 0.079 RESID 445 (I): 3.865 ----- ----- -0.057 -1.028 1.086 RESID 446 (P): ----- -0.098 ----- 1.722 0.063 ----- RESID 447 (V): 2.046 0.196 ----- 0.723 0.901 -0.062 RESID 448 (A): 3.610 -0.075 ----- 0.704 -0.434 0.140 RESID 449 (E): -3.773 0.160 ----- -0.784 -0.626 -0.326 RESID 450 (G): 3.490 ----- ----- 0.992 ----- -0.175 RESID 451 (M): 1.162 0.048 ----- -0.817 -1.679 0.637 RESID 452 (N): 1.225 0.035 ----- -0.775 1.131 0.508 RESID 453 (E): -0.075 1.187 ----- -1.600 1.512 -0.213 RESID 454 (I): 0.068 0.171 ----- 0.390 2.142 1.450 RESID 455 (W): -0.875 -0.442 ----- -1.698 -0.495 1.110 RESID 456 (L): -2.124 0.199 ----- 0.076 -0.699 1.190 RESID 457 (R): 1.462 0.597 ----- -0.907 1.117 1.457 RESID 458 (C): 6.998 0.164 ----- -0.191 -1.114 -0.021 RESID 459 (D): 0.481 -0.232 ----- 2.323 1.789 0.899 RESID 460 (N): -7.026 -0.426 ----- -0.113 -0.062 -0.048 RESID 461 (E): -1.717 ----- ----- 0.487 0.109 -0.081 RESID 462 (K): 0.523 0.614 ----- 1.703 0.439 -0.113 RESID 463 (Q): 5.166 0.732 ----- 1.387 4.150 0.742 RESID 464 (Y): -4.001 0.643 ----- 0.015 0.839 0.427 RESID 465 (A): 2.577 -0.176 ----- 1.197 0.057 0.617 RESID 466 (H): -3.650 -0.470 ----- 2.821 -0.807 -0.314 RESID 467 (W): 1.558 -0.569 ----- 0.218 -1.412 0.872 RESID 468 (M): 4.941 0.077 ----- 0.068 0.998 2.033 RESID 469 (A): -2.520 -0.152 ----- 1.411 2.423 -0.305 RESID 470 (A): -1.320 -0.370 ----- 1.293 -1.375 -0.838 RESID 471 (C): 1.197 -0.209 ----- 2.569 0.728 0.013 RESID 472 (R): -1.116 -0.319 ----- 0.807 0.098 0.927 RESID 473 (L): 3.723 -0.471 ----- 2.848 0.595 0.359 RESID 474 (A): 0.326 0.511 ----- 0.376 2.129 0.414 RESID 475 (S): 0.671 0.452 ----- 0.612 0.204 0.304 RESID 476 (K): 0.028 0.358 ----- -1.980 0.665 -0.707 RESID 477 (G): 0.293 ----- ----- 0.633 ----- 0.746 RESID 478 (K): 0.076 -0.209 ----- 0.224 0.238 0.499 RESID 479 (T): -6.209 0.405 ----- -1.562 2.456 -0.368 RESID 480 (M): -0.445 -0.524 ----- 2.275 2.812 0.378 RESID 481 (A): -2.383 0.090 ----- -0.990 -0.090 -0.496 RESID 482 (D): 3.357 ----- ----- ----- 4.818 -0.385 RESID 483 (S): ----- 0.048 ----- -0.073 -0.121 ----- RESID 484 (S): 0.479 -0.019 ----- 0.719 1.244 0.960 RESID 485 (Y): 1.354 -0.102 ----- 1.576 -0.486 -0.130 RESID 486 (N): -0.784 -0.285 ----- 0.525 0.043 0.783 RESID 487 (L): 0.121 -0.153 ----- 0.423 -0.247 -0.636 RESID 488 (E): 3.209 -0.086 ----- 0.478 -0.332 0.406 RESID 489 (V): 0.952 -0.508 ----- 1.488 0.566 0.672 RESID 490 (Q): -1.403 -0.173 ----- 0.413 0.079 -0.392 RESID 491 (N): 2.298 -0.245 ----- 1.058 -0.417 0.429 RESID 492 (I): 0.865 ----- ----- 1.782 1.856 0.614 RESID 493 (L): -0.352 -0.018 ----- 0.630 1.398 0.370 RESID 494 (S): -0.085 0.148 ----- 1.062 0.176 0.187 RESID 495 (F): 1.943 0.073 ----- -0.547 0.300 -1.348 RESID 496 (L): -0.357 -0.089 ----- -0.233 1.194 0.617 RESID 497 (K): -0.779 -0.055 ----- -0.584 0.507 -0.015 RESID 498 (M): 3.751 -0.312 ----- 1.026 0.799 0.035 RESID 499 (Q): -2.072 0.348 ----- -2.891 ----- -0.455 DATA CS_STAT_INFO N RMS: 3.022 ppm Count: 128 Average Difference: -0.374 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 128 Average Difference: -0.040 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 133 Average Difference: -0.218 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 127 Average Difference: -0.549 +/- 1.299 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 128 Average Difference: -0.250 +/- 0.629 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.345 -0.220 RESID 365 (H): CA 55.015 55.015 56.414 -1.399 RESID 365 (H): CB 31.929 31.929 29.055 2.874 RESID 366 (M): N 120.431 120.431 121.448 -1.017 RESID 366 (M): HA 4.345 4.345 4.127 0.218 RESID 366 (M): CA 55.337 55.337 55.638 -0.301 RESID 366 (M): CB 32.668 32.668 32.855 -0.187 RESID 366 (M): H 8.373 8.373 8.250 0.123 RESID 367 (G): N 109.318 109.318 111.896 -2.578 RESID 367 (G): CA 45.457 45.457 45.326 0.131 RESID 367 (G): H 8.224 8.224 8.416 -0.192 RESID 368 (D): N 120.307 120.307 117.753 2.554 RESID 368 (D): HA 4.600 4.600 4.354 0.246 RESID 368 (D): CA 54.513 54.513 54.297 0.216 RESID 368 (D): CB 41.326 41.326 39.129 2.197 RESID 368 (D): H 8.199 8.199 8.434 -0.235 RESID 369 (I): N 120.668 120.668 115.430 5.238 RESID 369 (I): HA 4.218 4.218 3.882 0.336 RESID 369 (I): CA 61.584 61.584 62.589 -1.005 RESID 369 (I): CB 38.768 38.768 38.117 0.652 RESID 369 (I): H 8.138 8.138 7.861 0.277 RESID 370 (T): N 117.564 117.564 116.868 0.696 RESID 370 (T): HA 4.322 4.322 4.330 -0.008 RESID 370 (T): CA 62.332 62.332 60.791 1.541 RESID 370 (T): CB 69.946 69.946 67.836 2.110 RESID 370 (T): H 8.230 8.230 7.749 0.481 RESID 371 (S): N 118.467 118.467 121.863 -3.396 RESID 371 (S): HA 4.445 4.445 4.221 0.224 RESID 371 (S): CA 58.274 58.274 59.046 -0.772 RESID 371 (S): CB 63.996 63.996 63.278 0.718 RESID 371 (S): H 8.158 8.158 7.981 0.177 RESID 372 (I): N 123.959 123.959 120.286 3.673 RESID 372 (I): CA 58.716 58.716 64.124 -5.408 RESID 372 (I): CB 38.919 38.919 36.279 2.640 RESID 372 (I): H 8.112 8.112 8.258 -0.146 RESID 373 (P): HA 4.352 4.352 4.484 -0.132 RESID 373 (P): CA 63.181 63.181 61.459 1.722 RESID 373 (P): CB 31.707 31.707 30.178 1.529 RESID 374 (E): N 119.349 119.349 121.693 -2.344 RESID 374 (E): HA 4.787 4.787 4.410 0.377 RESID 374 (E): CA 55.317 55.317 56.126 -0.809 RESID 374 (E): CB 33.591 33.591 30.748 2.843 RESID 374 (E): H 8.017 8.017 7.979 0.038 RESID 375 (L): N 122.288 122.288 125.683 -3.395 RESID 375 (L): HA 4.478 4.478 4.630 -0.152 RESID 375 (L): CA 53.930 53.930 54.906 -0.976 RESID 375 (L): CB 44.656 44.656 44.334 0.322 RESID 375 (L): H 8.036 8.036 8.582 -0.546 RESID 376 (A): N 125.461 125.461 128.113 -2.652 RESID 376 (A): HA 5.246 5.246 4.830 0.416 RESID 376 (A): CA 51.745 51.745 51.763 -0.018 RESID 376 (A): CB 21.586 21.586 21.966 -0.380 RESID 376 (A): H 8.181 8.181 8.290 -0.109 RESID 377 (D): N 122.242 122.242 118.621 3.621 RESID 377 (D): HA 4.319 4.319 4.866 -0.547 RESID 377 (D): CA 53.752 53.752 53.646 0.106 RESID 377 (D): CB 46.639 46.639 44.527 2.112 RESID 377 (D): H 8.326 8.326 8.886 -0.560 RESID 378 (Y): N 118.961 118.961 118.139 0.822 RESID 378 (Y): HA 5.391 5.391 5.154 0.237 RESID 378 (Y): CA 59.581 59.581 56.863 2.718 RESID 378 (Y): CB 39.023 39.023 39.188 -0.165 RESID 378 (Y): H 8.869 8.869 7.488 1.381 RESID 379 (I): N 125.214 125.214 122.458 2.756 RESID 379 (I): HA 4.330 4.330 4.276 0.054 RESID 379 (I): CA 58.732 58.732 60.358 -1.626 RESID 379 (I): CB 40.976 40.976 42.480 -1.504 RESID 379 (I): H 8.608 8.608 7.848 0.760 RESID 380 (K): N 122.917 122.917 122.608 0.309 RESID 380 (K): HA 5.112 5.112 5.277 -0.165 RESID 380 (K): CA 55.836 55.836 54.449 1.387 RESID 380 (K): CB 35.025 35.025 36.410 -1.385 RESID 380 (K): H 7.424 7.424 8.305 -0.881 RESID 381 (V): N 122.839 122.839 119.834 3.005 RESID 381 (V): HA 5.263 5.263 4.412 0.851 RESID 381 (V): CA 61.516 61.516 60.361 1.155 RESID 381 (V): CB 35.148 35.148 35.485 -0.337 RESID 381 (V): H 9.223 9.223 7.983 1.240 RESID 382 (F): N 129.509 129.509 125.900 3.609 RESID 382 (F): HA 4.843 4.843 4.934 -0.091 RESID 382 (F): CA 55.505 55.505 56.388 -0.883 RESID 382 (F): CB 42.862 42.862 42.043 0.819 RESID 382 (F): H 9.451 9.451 8.474 0.977 RESID 383 (K): N 126.417 126.417 124.031 2.386 RESID 383 (K): CA 52.841 52.841 52.928 -0.087 RESID 383 (K): CB 33.219 33.219 32.527 0.692 RESID 383 (K): H 7.582 7.582 7.714 -0.132 RESID 384 (P): CA 63.697 63.697 63.653 0.044 RESID 384 (P): CB 31.969 31.969 31.703 0.265 RESID 385 (K): N 118.026 118.026 115.996 2.030 RESID 385 (K): HA 4.215 4.215 3.965 0.250 RESID 385 (K): CA 56.345 56.345 57.026 -0.681 RESID 385 (K): CB 33.033 33.033 32.321 0.712 RESID 385 (K): H 8.138 8.138 7.831 0.307 RESID 386 (K): N 120.816 120.816 123.277 -2.461 RESID 386 (K): HA 4.186 4.186 4.282 -0.096 RESID 386 (K): CA 56.862 56.862 57.236 -0.374 RESID 386 (K): CB 32.827 32.827 32.412 0.415 RESID 386 (K): H 7.727 7.727 8.276 -0.549 RESID 387 (L): N 121.214 121.214 120.911 0.303 RESID 387 (L): HA 4.168 4.168 4.575 -0.407 RESID 387 (L): CA 56.508 56.508 56.666 -0.158 RESID 387 (L): CB 41.642 41.642 42.131 -0.489 RESID 387 (L): H 8.241 8.241 8.139 0.102 RESID 388 (T): N 112.798 112.798 115.097 -2.299 RESID 388 (T): HA 4.313 4.313 4.386 -0.073 RESID 388 (T): CA 61.795 61.795 62.320 -0.525 RESID 388 (T): CB 69.875 69.875 69.463 0.412 RESID 388 (T): H 7.700 7.700 7.879 -0.179 RESID 389 (L): N 124.091 124.091 116.634 7.457 RESID 389 (L): HA 4.354 4.354 4.629 -0.275 RESID 389 (L): CA 55.533 55.533 54.867 0.666 RESID 389 (L): CB 42.298 42.298 43.312 -1.014 RESID 389 (L): H 8.260 8.260 7.984 0.276 RESID 390 (K): N 121.153 121.153 118.782 2.371 RESID 390 (K): HA 4.320 4.320 4.294 0.026 RESID 390 (K): CA 56.211 56.211 56.149 0.062 RESID 390 (K): CB 33.675 33.675 33.799 -0.124 RESID 390 (K): H 8.202 8.202 8.507 -0.305 RESID 391 (G): N 107.270 107.270 108.684 -1.414 RESID 391 (G): CA 44.875 44.875 45.201 -0.326 RESID 391 (G): H 7.876 7.876 7.927 -0.051 RESID 392 (Y): N 118.471 118.471 120.288 -1.817 RESID 392 (Y): HA 4.446 4.446 4.223 0.223 RESID 392 (Y): CA 59.047 59.047 59.767 -0.720 RESID 392 (Y): CB 39.825 39.825 36.796 3.029 RESID 392 (Y): H 8.183 8.183 8.894 -0.711 RESID 393 (K): N 122.833 122.833 122.367 0.466 RESID 393 (K): HA 4.515 4.515 4.505 0.010 RESID 393 (K): CA 55.174 55.174 54.111 1.062 RESID 393 (K): CB 35.720 35.720 35.816 -0.096 RESID 393 (K): H 8.731 8.731 7.503 1.228 RESID 394 (Q): N 124.759 124.759 122.023 2.736 RESID 394 (Q): HA 4.678 4.678 4.412 0.266 RESID 394 (Q): CA 56.607 56.607 55.028 1.579 RESID 394 (Q): CB 31.048 31.048 28.576 2.472 RESID 394 (Q): H 8.776 8.776 8.432 0.344 RESID 395 (Y): N 125.112 125.112 125.347 -0.235 RESID 395 (Y): HA 5.074 5.074 4.165 0.909 RESID 395 (Y): CA 57.164 57.164 56.190 0.975 RESID 395 (Y): CB 42.672 42.672 40.535 2.137 RESID 395 (Y): H 8.774 8.774 8.564 0.210 RESID 396 (W): N 122.638 122.638 125.452 -2.814 RESID 396 (W): HA 4.682 4.682 5.415 -0.733 RESID 396 (W): CA 57.218 57.218 53.846 3.372 RESID 396 (W): CB 29.504 29.504 28.559 0.945 RESID 396 (W): H 8.975 8.975 7.461 1.514 RESID 397 (C): N 127.146 127.146 121.767 5.379 RESID 397 (C): CA 57.367 57.367 56.688 0.679 RESID 397 (C): CB 31.706 31.706 31.437 0.269 RESID 397 (C): H 8.804 8.804 8.821 -0.017 RESID 398 (T): N 110.578 110.578 114.117 -3.539 RESID 398 (T): HA 5.358 5.358 4.887 0.471 RESID 398 (T): CA 58.704 58.704 60.961 -2.257 RESID 398 (T): CB 71.833 71.833 71.044 0.789 RESID 398 (T): H 9.090 9.090 8.105 0.985 RESID 399 (F): N 127.322 127.322 129.037 -1.715 RESID 399 (F): HA 4.953 4.953 4.679 0.274 RESID 399 (F): CA 56.246 56.246 57.393 -1.147 RESID 399 (F): CB 42.185 42.185 39.520 2.665 RESID 399 (F): H 8.846 8.846 8.210 0.636 RESID 400 (K): N 125.391 125.391 126.249 -0.858 RESID 400 (K): HA 4.527 4.527 4.557 -0.030 RESID 400 (K): CA 55.977 55.977 55.467 0.511 RESID 400 (K): CB 35.915 35.915 33.846 2.068 RESID 400 (K): H 8.252 8.252 8.266 -0.014 RESID 401 (D): N 125.083 125.083 117.872 7.211 RESID 401 (D): HA 4.078 4.078 4.379 -0.301 RESID 401 (D): CA 57.483 57.483 57.426 0.057 RESID 401 (D): CB 39.521 39.521 40.632 -1.111 RESID 401 (D): H 9.408 9.408 8.886 0.522 RESID 402 (T): N 112.024 112.024 106.606 5.418 RESID 402 (T): HA 4.767 4.767 4.521 0.246 RESID 402 (T): CA 60.811 60.811 62.781 -1.970 RESID 402 (T): CB 68.823 68.823 69.986 -1.163 RESID 402 (T): H 8.224 8.224 7.853 0.371 RESID 403 (S): N 116.142 116.142 116.124 0.018 RESID 403 (S): HA 5.428 5.428 4.926 0.502 RESID 403 (S): CA 58.297 58.297 56.951 1.346 RESID 403 (S): CB 66.409 66.409 65.264 1.145 RESID 403 (S): H 8.197 8.197 7.716 0.481 RESID 404 (I): N 122.292 122.292 118.927 3.365 RESID 404 (I): HA 4.929 4.929 4.908 0.021 RESID 404 (I): CA 59.804 59.804 58.130 1.674 RESID 404 (I): CB 41.420 41.420 40.932 0.488 RESID 404 (I): H 8.411 8.411 7.751 0.660 RESID 405 (S): N 122.244 122.244 116.055 6.189 RESID 405 (S): HA 4.966 4.966 4.836 0.130 RESID 405 (S): CA 57.735 57.735 57.740 -0.006 RESID 405 (S): CB 65.388 65.388 65.700 -0.312 RESID 405 (S): H 8.752 8.752 8.338 0.414 RESID 406 (C): N 120.004 120.004 122.847 -2.843 RESID 406 (C): HA 4.967 4.967 4.896 0.071 RESID 406 (C): CA 57.058 57.058 57.909 -0.851 RESID 406 (C): CB 29.440 29.440 28.802 0.638 RESID 406 (C): H 8.470 8.470 8.657 -0.187 RESID 407 (Y): N 122.704 122.704 124.321 -1.617 RESID 407 (Y): HA 5.023 5.023 5.135 -0.112 RESID 407 (Y): CA 56.983 56.983 56.315 0.668 RESID 407 (Y): CB 41.574 41.574 40.243 1.331 RESID 407 (Y): H 10.013 10.013 8.000 2.013 RESID 408 (K): N 121.897 121.897 121.430 0.467 RESID 408 (K): HA 4.346 4.346 4.525 -0.179 RESID 408 (K): CA 60.019 60.019 56.161 3.858 RESID 408 (K): CB 32.712 32.712 33.109 -0.397 RESID 408 (K): H 9.734 9.734 8.867 0.867 RESID 409 (S): N 106.720 106.720 110.861 -4.141 RESID 409 (S): HA 4.776 4.776 4.986 -0.209 RESID 409 (S): CA 57.180 57.180 57.961 -0.781 RESID 409 (S): CB 65.870 65.870 65.231 0.639 RESID 409 (S): H 7.518 7.518 8.004 -0.486 RESID 410 (K): N 122.302 122.302 121.777 0.525 RESID 410 (K): CA 59.234 59.234 56.452 2.782 RESID 410 (K): CB 32.299 32.299 31.404 0.895 RESID 410 (K): H 8.195 8.195 8.771 -0.576 RESID 411 (E): N 118.983 118.983 119.957 -0.974 RESID 411 (E): HA 4.782 4.782 4.011 0.771 RESID 411 (E): CA 59.535 59.535 58.916 0.619 RESID 411 (E): CB 28.688 28.688 29.592 -0.904 RESID 411 (E): H 8.752 8.752 7.899 0.853 RESID 412 (E): N 118.384 118.384 118.509 -0.125 RESID 412 (E): HA 4.493 4.493 3.932 0.561 RESID 412 (E): CA 55.789 55.789 58.740 -2.951 RESID 412 (E): CB 30.005 30.005 29.564 0.441 RESID 412 (E): H 7.234 7.234 8.164 -0.930 RESID 413 (S): N 114.767 114.767 113.507 1.260 RESID 413 (S): CA 59.764 59.764 60.464 -0.700 RESID 413 (S): CB 62.965 62.965 61.982 0.983 RESID 413 (S): H 7.382 7.382 8.186 -0.804 RESID 414 (S): N 114.496 114.496 119.109 -4.613 RESID 414 (S): HA 4.560 4.560 4.476 0.084 RESID 414 (S): CA 58.574 58.574 58.812 -0.238 RESID 414 (S): CB 63.829 63.829 63.564 0.265 RESID 414 (S): H 7.682 7.682 8.114 -0.432 RESID 415 (G): N 111.107 111.107 109.634 1.473 RESID 415 (G): CA 44.233 44.233 44.247 -0.014 RESID 415 (G): H 7.918 7.918 7.188 0.730 RESID 416 (T): N 120.214 120.214 115.274 4.940 RESID 416 (T): CB 70.035 70.035 70.456 -0.421 RESID 416 (T): H 8.622 8.622 8.144 0.478 RESID 417 (P): HA 4.475 4.475 4.557 -0.082 RESID 417 (P): CA 63.045 63.045 63.135 -0.090 RESID 417 (P): CB 31.578 31.578 32.511 -0.934 RESID 418 (A): N 125.591 125.591 124.864 0.727 RESID 418 (A): HA 3.956 3.956 3.992 -0.036 RESID 418 (A): CA 54.535 54.535 54.142 0.393 RESID 418 (A): CB 18.907 18.907 19.471 -0.564 RESID 418 (A): H 8.288 8.288 8.230 0.058 RESID 419 (H): N 108.119 108.119 116.074 -7.955 RESID 419 (H): HA 4.622 4.622 4.737 -0.115 RESID 419 (H): CA 54.580 54.580 55.587 -1.008 RESID 419 (H): CB 34.219 34.219 33.155 1.064 RESID 419 (H): H 7.072 7.072 7.661 -0.589 RESID 420 (Q): N 123.083 123.083 122.053 1.030 RESID 420 (Q): HA 5.155 5.155 4.782 0.373 RESID 420 (Q): CA 55.504 55.504 55.004 0.500 RESID 420 (Q): CB 32.490 32.490 29.792 2.698 RESID 420 (Q): H 8.669 8.669 8.704 -0.035 RESID 421 (M): N 122.330 122.330 119.421 2.909 RESID 421 (M): HA 4.621 4.621 4.779 -0.158 RESID 421 (M): CA 54.892 54.892 53.451 1.441 RESID 421 (M): CB 35.650 35.650 36.486 -0.836 RESID 421 (M): H 8.995 8.995 7.955 1.040 RESID 422 (N): N 123.220 123.220 119.018 4.202 RESID 422 (N): HA 4.948 4.948 4.610 0.338 RESID 422 (N): CA 52.631 52.631 52.729 -0.098 RESID 422 (N): CB 38.739 38.739 38.209 0.530 RESID 422 (N): H 8.728 8.728 8.452 0.276 RESID 423 (L): N 126.072 126.072 122.544 3.528 RESID 423 (L): HA 4.116 4.116 4.260 -0.144 RESID 423 (L): CA 56.613 56.613 54.397 2.216 RESID 423 (L): CB 42.457 42.457 41.375 1.082 RESID 423 (L): H 8.942 8.942 8.341 0.601 RESID 424 (R): N 121.977 121.977 119.498 2.479 RESID 424 (R): HA 4.372 4.372 4.017 0.355 RESID 424 (R): CA 59.034 59.034 57.533 1.501 RESID 424 (R): CB 29.610 29.610 30.345 -0.735 RESID 424 (R): H 8.000 8.000 7.610 0.390 RESID 425 (G): N 114.852 114.852 113.792 1.060 RESID 425 (G): CA 45.810 45.810 44.563 1.247 RESID 425 (G): H 9.033 9.033 9.067 -0.034 RESID 426 (C): N 117.102 117.102 117.466 -0.364 RESID 426 (C): HA 4.899 4.899 4.772 0.127 RESID 426 (C): CA 57.760 57.760 56.425 1.335 RESID 426 (C): CB 28.824 28.824 30.115 -1.291 RESID 426 (C): H 8.248 8.248 7.611 0.637 RESID 427 (E): N 119.501 119.501 120.486 -0.985 RESID 427 (E): HA 4.777 4.777 4.458 0.319 RESID 427 (E): CA 55.391 55.391 55.570 -0.179 RESID 427 (E): CB 31.938 31.938 32.671 -0.733 RESID 427 (E): H 8.449 8.449 8.860 -0.411 RESID 428 (V): N 125.286 125.286 120.899 4.387 RESID 428 (V): HA 4.890 4.890 4.503 0.387 RESID 428 (V): CA 60.752 60.752 61.492 -0.740 RESID 428 (V): CB 33.975 33.975 35.013 -1.038 RESID 428 (V): H 8.624 8.624 8.511 0.113 RESID 429 (T): N 124.132 124.132 124.562 -0.430 RESID 429 (T): CA 59.338 59.338 60.397 -1.059 RESID 429 (T): CB 72.021 72.021 70.852 1.169 RESID 429 (T): H 9.247 9.247 8.171 1.076 RESID 430 (P): HA 4.649 4.649 4.518 0.131 RESID 430 (P): CA 62.738 62.738 62.772 -0.034 RESID 430 (P): CB 33.568 33.568 32.451 1.117 RESID 431 (D): N 122.066 122.066 123.343 -1.277 RESID 431 (D): HA 4.647 4.647 4.995 -0.348 RESID 431 (D): CA 54.669 54.669 54.042 0.627 RESID 431 (D): CB 42.105 42.105 42.178 -0.073 RESID 431 (D): H 8.250 8.250 8.721 -0.471 RESID 432 (V): N 121.874 121.874 122.296 -0.422 RESID 432 (V): HA 4.499 4.499 4.643 -0.144 RESID 432 (V): CA 60.088 60.088 59.577 0.511 RESID 432 (V): CB 35.032 35.032 34.696 0.336 RESID 432 (V): H 8.305 8.305 8.066 0.239 RESID 433 (N): N 124.366 124.366 127.753 -3.387 RESID 433 (N): HA 4.682 4.682 4.834 -0.152 RESID 433 (N): CA 52.761 52.761 51.739 1.022 RESID 433 (N): CB 40.279 40.279 38.606 1.673 RESID 433 (N): H 8.637 8.637 8.106 0.531 RESID 434 (I): N 126.786 126.786 123.442 3.344 RESID 434 (I): HA 3.371 3.371 3.596 -0.225 RESID 434 (I): CA 64.518 64.518 63.675 0.843 RESID 434 (I): CB 37.175 37.175 37.775 -0.600 RESID 434 (I): H 8.943 8.943 8.207 0.736 RESID 435 (S): N 118.305 118.305 115.055 3.250 RESID 435 (S): CA 61.633 61.633 60.632 1.001 RESID 435 (S): CB 62.435 62.435 62.733 -0.298 RESID 435 (S): H 8.578 8.578 8.438 0.140 RESID 436 (G): N 107.443 107.443 105.035 2.408 RESID 436 (G): CA 44.861 44.861 44.752 0.109 RESID 436 (G): H 7.620 7.620 7.432 0.188 RESID 437 (Q): N 116.895 116.895 115.832 1.063 RESID 437 (Q): HA 3.290 3.290 3.352 -0.062 RESID 437 (Q): CA 56.701 56.701 56.589 0.112 RESID 437 (Q): CB 26.745 26.745 26.263 0.482 RESID 437 (Q): H 7.798 7.798 7.920 -0.122 RESID 438 (K): N 119.308 119.308 120.100 -0.792 RESID 438 (K): HA 4.142 4.142 4.229 -0.087 RESID 438 (K): CA 55.043 55.043 56.407 -1.364 RESID 438 (K): CB 33.945 33.945 31.898 2.047 RESID 438 (K): H 7.522 7.522 7.340 0.182 RESID 439 (F): N 125.905 125.905 124.809 1.096 RESID 439 (F): HA 4.211 4.211 4.424 -0.213 RESID 439 (F): CA 55.639 55.639 57.572 -1.933 RESID 439 (F): CB 38.929 38.929 39.374 -0.445 RESID 439 (F): H 8.461 8.461 8.289 0.172 RESID 440 (N): N 120.787 120.787 123.337 -2.550 RESID 440 (N): CA 51.913 51.913 52.124 -0.211 RESID 440 (N): CB 40.803 40.803 40.645 0.158 RESID 440 (N): H 7.638 7.638 8.419 -0.781 RESID 441 (I): N 123.421 123.421 125.429 -2.008 RESID 441 (I): HA 4.171 4.171 3.792 0.379 RESID 441 (I): CA 61.567 61.567 60.593 0.974 RESID 441 (I): CB 41.487 41.487 36.371 5.115 RESID 441 (I): H 9.550 9.550 8.889 0.661 RESID 442 (K): N 126.267 126.267 129.065 -2.798 RESID 442 (K): HA 4.462 4.462 4.461 0.001 RESID 442 (K): CA 56.383 56.383 55.054 1.329 RESID 442 (K): CB 32.987 32.987 31.872 1.115 RESID 442 (K): H 8.703 8.703 8.026 0.677 RESID 443 (L): N 125.194 125.194 127.248 -2.054 RESID 443 (L): HA 5.272 5.272 4.567 0.705 RESID 443 (L): CA 53.349 53.349 53.482 -0.133 RESID 443 (L): CB 44.704 44.704 43.618 1.086 RESID 443 (L): H 9.223 9.223 8.549 0.674 RESID 444 (L): N 122.753 122.753 126.466 -3.713 RESID 444 (L): HA 5.014 5.014 5.222 -0.208 RESID 444 (L): CA 53.918 53.918 53.753 0.165 RESID 444 (L): CB 43.624 43.624 46.821 -3.197 RESID 444 (L): H 8.420 8.420 7.916 0.504 RESID 445 (I): N 125.584 125.584 121.783 3.801 RESID 445 (I): CA 58.285 58.285 58.408 -0.123 RESID 445 (I): CB 41.036 41.036 42.023 -0.987 RESID 445 (I): H 9.010 9.010 8.036 0.974 RESID 446 (P): HA 4.919 4.919 4.855 0.064 RESID 446 (P): CA 64.033 64.033 62.388 1.645 RESID 446 (P): CB 31.947 31.947 31.805 0.142 RESID 447 (V): N 119.780 119.780 118.812 0.968 RESID 447 (V): HA 4.503 4.503 4.521 -0.018 RESID 447 (V): CA 60.342 60.342 59.711 0.631 RESID 447 (V): CB 35.266 35.266 34.580 0.686 RESID 447 (V): H 8.304 8.304 8.183 0.121 RESID 448 (A): N 125.178 125.178 121.932 3.246 RESID 448 (A): HA 3.975 3.975 4.150 -0.175 RESID 448 (A): CA 55.561 55.561 54.733 0.829 RESID 448 (A): CB 17.988 17.988 18.305 -0.317 RESID 448 (A): H 8.526 8.526 8.500 0.026 RESID 449 (E): N 114.625 114.625 117.389 -2.764 RESID 449 (E): HA 4.290 4.290 4.125 0.165 RESID 449 (E): CA 56.731 56.731 57.336 -0.605 RESID 449 (E): CB 29.260 29.260 29.752 -0.492 RESID 449 (E): H 8.402 8.402 8.602 -0.200 RESID 450 (G): N 109.432 109.432 106.587 2.845 RESID 450 (G): CA 45.837 45.837 44.801 1.036 RESID 450 (G): H 7.711 7.711 7.488 0.223 RESID 451 (M): N 121.382 121.382 120.454 0.928 RESID 451 (M): HA 5.076 5.076 4.975 0.101 RESID 451 (M): CA 53.860 53.860 54.765 -0.905 RESID 451 (M): CB 35.942 35.942 37.358 -1.416 RESID 451 (M): H 8.355 8.355 7.895 0.460 RESID 452 (N): N 123.538 123.538 123.419 0.119 RESID 452 (N): HA 4.953 4.953 4.846 0.107 RESID 452 (N): CA 51.748 51.748 52.475 -0.727 RESID 452 (N): CB 40.642 40.642 39.102 1.540 RESID 452 (N): H 9.338 9.338 8.950 0.388 RESID 453 (E): N 125.978 125.978 124.346 1.632 RESID 453 (E): HA 5.344 5.344 4.376 0.968 RESID 453 (E): CA 55.273 55.273 56.652 -1.379 RESID 453 (E): CB 31.743 31.743 30.542 1.201 RESID 453 (E): H 8.168 8.168 8.344 -0.176 RESID 454 (I): N 126.776 126.776 124.741 2.035 RESID 454 (I): HA 4.566 4.566 3.981 0.585 RESID 454 (I): CA 60.048 60.048 60.134 -0.086 RESID 454 (I): CB 42.262 42.262 40.625 1.637 RESID 454 (I): H 9.000 9.000 8.701 0.299 RESID 455 (W): N 125.987 125.987 124.813 1.174 RESID 455 (W): HA 4.592 4.592 5.448 -0.856 RESID 455 (W): CA 53.790 53.790 54.907 -1.117 RESID 455 (W): CB 31.386 31.386 32.967 -1.581 RESID 455 (W): H 9.278 9.278 7.379 1.899 RESID 456 (L): N 120.912 120.912 119.261 1.651 RESID 456 (L): HA 5.362 5.362 4.604 0.758 RESID 456 (L): CA 53.216 53.216 53.476 -0.260 RESID 456 (L): CB 43.594 43.594 44.993 -1.399 RESID 456 (L): H 9.534 9.534 8.170 1.364 RESID 457 (R): N 123.669 123.669 122.308 1.361 RESID 457 (R): HA 5.271 5.271 5.501 -0.230 RESID 457 (R): CA 55.417 55.417 55.798 -0.381 RESID 457 (R): CB 33.262 33.262 32.679 0.583 RESID 457 (R): H 9.439 9.439 8.657 0.782 RESID 458 (C): N 125.273 125.273 120.001 5.272 RESID 458 (C): HA 4.698 4.698 4.804 -0.106 RESID 458 (C): CA 58.792 58.792 57.322 1.470 RESID 458 (C): CB 30.403 30.403 31.533 -1.130 RESID 458 (C): H 8.652 8.652 8.642 0.010 RESID 459 (D): N 119.661 119.661 119.696 -0.035 RESID 459 (D): HA 4.740 4.740 4.846 -0.106 RESID 459 (D): CA 56.228 56.228 53.290 2.938 RESID 459 (D): CB 43.585 43.585 41.889 1.696 RESID 459 (D): H 9.116 9.116 8.427 0.689 RESID 460 (N): N 109.173 109.173 116.238 -7.065 RESID 460 (N): HA 4.372 4.372 4.635 -0.263 RESID 460 (N): CA 52.014 52.014 52.030 -0.016 RESID 460 (N): CB 40.811 40.811 39.984 0.827 RESID 460 (N): H 7.054 7.054 6.766 0.288 RESID 461 (E): N 119.220 119.220 120.885 -1.665 RESID 461 (E): CA 60.044 60.044 59.719 0.325 RESID 461 (E): CB 29.768 29.768 29.598 0.170 RESID 461 (E): H 8.937 8.937 8.954 -0.017 RESID 462 (K): N 120.647 120.647 120.141 0.506 RESID 462 (K): HA 4.645 4.645 4.120 0.525 RESID 462 (K): CA 60.536 60.536 59.608 0.928 RESID 462 (K): CB 32.228 32.228 31.997 0.231 RESID 462 (K): H 8.033 8.033 8.272 -0.239 RESID 463 (Q): N 121.938 121.938 118.292 3.646 RESID 463 (Q): HA 4.400 4.400 3.978 0.422 RESID 463 (Q): CA 59.395 59.395 59.262 0.133 RESID 463 (Q): CB 32.214 32.214 27.958 4.256 RESID 463 (Q): H 8.372 8.372 8.210 0.162 RESID 464 (Y): N 117.422 117.422 119.790 -2.368 RESID 464 (Y): HA 4.616 4.616 4.164 0.452 RESID 464 (Y): CA 61.677 61.677 61.537 0.140 RESID 464 (Y): CB 38.859 38.859 38.200 0.659 RESID 464 (Y): H 8.221 8.221 7.654 0.567 RESID 465 (A): N 120.655 120.655 120.262 0.393 RESID 465 (A): HA 3.715 3.715 3.875 -0.160 RESID 465 (A): CA 55.913 55.913 55.467 0.446 RESID 465 (A): CB 18.802 18.802 18.198 0.604 RESID 465 (A): H 8.637 8.637 7.923 0.714 RESID 466 (H): N 112.871 112.871 117.384 -4.513 RESID 466 (H): HA 4.141 4.141 4.109 0.032 RESID 466 (H): CA 60.627 60.627 60.072 0.555 RESID 466 (H): CB 28.858 28.858 29.835 -0.977 RESID 466 (H): H 7.852 7.852 7.847 0.005 RESID 467 (W): N 121.317 121.317 118.847 2.470 RESID 467 (W): HA 3.695 3.695 4.272 -0.577 RESID 467 (W): CA 62.342 62.342 61.922 0.419 RESID 467 (W): CB 27.505 27.505 29.084 -1.579 RESID 467 (W): H 8.668 8.668 7.859 0.809 RESID 468 (M): N 122.346 122.346 118.119 4.227 RESID 468 (M): HA 4.086 4.086 3.870 0.216 RESID 468 (M): CA 58.743 58.743 58.122 0.621 RESID 468 (M): CB 31.402 31.402 31.363 0.039 RESID 468 (M): H 9.790 9.790 8.603 1.187 RESID 469 (A): N 119.758 119.758 120.920 -1.162 RESID 469 (A): HA 3.705 3.705 3.979 -0.274 RESID 469 (A): CA 56.129 56.129 54.940 1.189 RESID 469 (A): CB 20.405 20.405 18.279 2.126 RESID 469 (A): H 7.702 7.702 8.275 -0.573 RESID 470 (A): N 119.233 119.233 121.652 -2.419 RESID 470 (A): HA 3.546 3.546 3.871 -0.325 RESID 470 (A): CA 55.821 55.821 55.109 0.712 RESID 470 (A): CB 16.732 16.732 18.063 -1.331 RESID 470 (A): H 7.156 7.156 8.145 -0.989 RESID 471 (C): N 116.736 116.736 113.299 3.437 RESID 471 (C): HA 4.057 4.057 4.439 -0.382 RESID 471 (C): CA 64.571 64.571 61.062 3.509 RESID 471 (C): CB 27.393 27.393 26.756 0.636 RESID 471 (C): H 8.256 8.256 8.719 -0.463 RESID 472 (R): N 118.644 118.644 121.679 -3.035 RESID 472 (R): HA 3.734 3.734 4.150 -0.416 RESID 472 (R): CA 60.204 60.204 58.561 1.643 RESID 472 (R): CB 30.317 30.317 30.077 0.240 RESID 472 (R): H 8.403 8.403 7.801 0.602 RESID 473 (L): N 121.877 121.877 116.904 4.973 RESID 473 (L): HA 3.800 3.800 4.315 -0.515 RESID 473 (L): CA 59.855 59.855 57.270 2.585 RESID 473 (L): CB 40.420 40.420 40.025 0.395 RESID 473 (L): H 7.916 7.916 7.974 -0.058 RESID 474 (A): N 122.765 122.765 122.676 0.089 RESID 474 (A): HA 4.480 4.480 4.202 0.278 RESID 474 (A): CA 55.261 55.261 54.704 0.557 RESID 474 (A): CB 19.875 19.875 18.019 1.856 RESID 474 (A): H 8.393 8.393 7.874 0.519 RESID 475 (S): N 113.613 113.613 114.398 -0.785 RESID 475 (S): HA 4.782 4.782 4.221 0.561 RESID 475 (S): CA 61.090 61.090 61.461 -0.371 RESID 475 (S): CB 63.612 63.612 63.099 0.513 RESID 475 (S): H 8.150 8.150 7.869 0.281 RESID 476 (K): N 118.734 118.734 118.102 0.632 RESID 476 (K): HA 4.553 4.553 4.163 0.390 RESID 476 (K): CA 55.144 55.144 56.516 -1.372 RESID 476 (K): CB 32.591 32.591 31.846 0.745 RESID 476 (K): H 7.239 7.239 7.644 -0.405 RESID 477 (G): N 107.818 107.818 107.757 0.061 RESID 477 (G): CA 45.986 45.986 45.603 0.383 RESID 477 (G): H 8.401 8.401 7.901 0.500 RESID 478 (K): N 120.938 120.938 119.401 1.537 RESID 478 (K): HA 4.573 4.573 4.645 -0.072 RESID 478 (K): CA 54.847 54.847 53.547 1.300 RESID 478 (K): CB 35.321 35.321 35.413 -0.091 RESID 478 (K): H 8.142 8.142 7.379 0.763 RESID 479 (T): N 108.076 108.076 115.076 -7.000 RESID 479 (T): HA 4.671 4.671 4.259 0.412 RESID 479 (T): CA 59.191 59.191 59.901 -0.710 RESID 479 (T): CB 72.228 72.228 70.066 2.162 RESID 479 (T): H 7.926 7.926 8.154 -0.228 RESID 480 (M): N 116.403 116.403 118.402 -1.999 RESID 480 (M): HA 3.352 3.352 4.283 -0.931 RESID 480 (M): CA 57.947 57.947 56.263 1.684 RESID 480 (M): CB 33.920 33.920 31.587 2.333 RESID 480 (M): H 8.899 8.899 8.388 0.511 RESID 481 (A): N 117.786 117.786 119.474 -1.688 RESID 481 (A): HA 4.084 4.084 3.925 0.159 RESID 481 (A): CA 52.595 52.595 51.337 1.258 RESID 481 (A): CB 19.062 19.062 18.956 0.106 RESID 481 (A): H 7.645 7.645 7.375 0.270 RESID 482 (D): N 120.348 120.348 119.442 0.906 RESID 482 (D): CB 44.616 44.616 41.885 2.731 RESID 482 (D): H 7.887 7.887 7.322 0.565 RESID 483 (S): HA 4.223 4.223 4.474 -0.251 RESID 483 (S): CA 61.455 61.455 60.492 0.963 RESID 483 (S): CB 62.996 62.996 63.452 -0.456 RESID 484 (S): N 116.845 116.845 117.059 -0.214 RESID 484 (S): HA 4.321 4.321 4.430 -0.109 RESID 484 (S): CA 60.584 60.584 59.448 1.136 RESID 484 (S): CB 64.314 64.314 63.063 1.250 RESID 484 (S): H 8.875 8.875 8.030 0.845 RESID 485 (Y): N 124.153 124.153 120.840 3.313 RESID 485 (Y): HA 3.880 3.880 4.203 -0.323 RESID 485 (Y): CA 63.314 63.314 58.425 4.889 RESID 485 (Y): CB 37.741 37.741 36.558 1.183 RESID 485 (Y): H 8.018 8.018 8.562 -0.544 RESID 486 (N): N 115.339 115.339 118.270 -2.931 RESID 486 (N): HA 3.941 3.941 3.617 0.324 RESID 486 (N): CA 56.706 56.706 55.537 1.169 RESID 486 (N): CB 38.056 38.056 37.484 0.572 RESID 486 (N): H 8.665 8.665 7.517 1.148 RESID 487 (L): N 119.454 119.454 118.475 0.979 RESID 487 (L): HA 3.938 3.938 4.156 -0.218 RESID 487 (L): CA 57.670 57.670 56.756 0.914 RESID 487 (L): CB 41.568 41.568 41.921 -0.353 RESID 487 (L): H 7.105 7.105 7.900 -0.795 RESID 488 (E): N 121.189 121.189 119.603 1.586 RESID 488 (E): HA 4.030 4.030 4.011 0.019 RESID 488 (E): CA 59.035 59.035 59.444 -0.409 RESID 488 (E): CB 29.085 29.085 29.557 -0.472 RESID 488 (E): H 8.053 8.053 7.806 0.247 RESID 489 (V): N 119.073 119.073 116.594 2.479 RESID 489 (V): HA 3.018 3.018 3.770 -0.752 RESID 489 (V): CA 67.322 67.322 65.873 1.449 RESID 489 (V): CB 31.659 31.659 31.805 -0.146 RESID 489 (V): H 7.769 7.769 7.859 -0.090 RESID 490 (Q): N 116.214 116.214 117.991 -1.777 RESID 490 (Q): HA 3.832 3.832 4.021 -0.189 RESID 490 (Q): CA 58.756 58.756 58.317 0.439 RESID 490 (Q): CB 28.112 28.112 27.688 0.424 RESID 490 (Q): H 7.542 7.542 7.740 -0.198 RESID 491 (N): N 120.003 120.003 119.166 0.837 RESID 491 (N): HA 4.419 4.419 4.701 -0.282 RESID 491 (N): CA 56.160 56.160 55.714 0.446 RESID 491 (N): CB 38.060 38.060 38.007 0.053 RESID 491 (N): H 8.582 8.582 7.549 1.033 RESID 492 (I): N 122.365 122.365 119.919 2.446 RESID 492 (I): CA 65.753 65.753 63.248 2.505 RESID 492 (I): CB 38.146 38.146 36.636 1.510 RESID 492 (I): H 8.186 8.186 7.420 0.766 RESID 493 (L): N 119.597 119.597 119.881 -0.284 RESID 493 (L): HA 4.005 4.005 4.036 -0.031 RESID 493 (L): CA 58.859 58.859 58.809 0.050 RESID 493 (L): CB 41.536 41.536 41.877 -0.341 RESID 493 (L): H 8.224 8.224 7.667 0.557 RESID 494 (S): N 114.884 114.884 115.539 -0.655 RESID 494 (S): HA 4.430 4.430 4.185 0.245 RESID 494 (S): CA 62.072 62.072 61.920 0.152 RESID 494 (S): CB 62.703 62.703 62.926 -0.223 RESID 494 (S): H 8.464 8.464 8.175 0.289 RESID 495 (F): N 123.047 123.047 119.021 4.026 RESID 495 (F): HA 4.377 4.377 4.407 -0.030 RESID 495 (F): CA 60.913 60.913 60.414 0.499 RESID 495 (F): CB 39.050 39.050 38.645 0.405 RESID 495 (F): H 7.915 7.915 8.086 -0.171 RESID 496 (L): N 119.311 119.311 119.657 -0.346 RESID 496 (L): HA 3.905 3.905 4.205 -0.300 RESID 496 (L): CA 57.601 57.601 57.882 -0.281 RESID 496 (L): CB 41.901 41.901 41.991 -0.090 RESID 496 (L): H 8.386 8.386 7.286 1.100 RESID 497 (K): N 117.550 117.550 118.447 -0.897 RESID 497 (K): HA 3.940 3.940 4.137 -0.197 RESID 497 (K): CA 58.275 58.275 58.903 -0.628 RESID 497 (K): CB 32.494 32.494 32.754 -0.260 RESID 497 (K): H 7.670 7.670 7.443 0.227 RESID 498 (M): N 116.106 116.106 113.715 2.391 RESID 498 (M): HA 4.354 4.354 4.617 -0.263 RESID 498 (M): CA 55.994 55.994 54.741 1.253 RESID 498 (M): CB 32.772 32.772 32.189 0.583 RESID 498 (M): H 7.421 7.421 7.397 0.024 RESID 499 (Q): N 118.651 118.651 121.151 -2.500 RESID 499 (Q): HA 4.184 4.184 4.199 -0.015 RESID 499 (Q): CA 55.308 55.308 58.192 -2.884 RESID 499 (Q): H 7.617 7.617 7.945 -0.328 N HA C CA CB H RESID 366 (M): -1.017 0.218 ----- -0.301 -0.187 0.123 RESID 367 (G): -2.578 ----- ----- 0.131 ----- -0.192 RESID 368 (D): 2.554 0.246 ----- 0.216 2.197 -0.235 RESID 369 (I): 5.238 0.336 ----- -1.005 0.652 0.277 RESID 370 (T): 0.696 -0.008 ----- 1.541 2.110 0.481 RESID 371 (S): -3.396 0.224 ----- -0.772 0.718 0.177 RESID 372 (I): 3.673 ----- ----- -5.408 2.640 -0.146 RESID 373 (P): ----- -0.132 ----- 1.722 1.529 ----- RESID 374 (E): -2.344 0.377 ----- -0.809 2.843 0.038 RESID 375 (L): -3.395 -0.152 ----- -0.976 0.322 -0.546 RESID 376 (A): -2.652 0.416 ----- -0.018 -0.380 -0.109 RESID 377 (D): 3.621 -0.547 ----- 0.106 2.112 -0.560 RESID 378 (Y): 0.822 0.237 ----- 2.718 -0.165 1.381 RESID 379 (I): 2.756 0.054 ----- -1.626 -1.504 0.760 RESID 380 (K): 0.309 -0.165 ----- 1.387 -1.385 -0.881 RESID 381 (V): 3.005 0.851 ----- 1.155 -0.337 1.240 RESID 382 (F): 3.609 -0.091 ----- -0.883 0.819 0.977 RESID 383 (K): 2.386 ----- ----- -0.087 0.692 -0.132 RESID 384 (P): ----- ----- ----- 0.044 0.265 ----- RESID 385 (K): 2.030 0.250 ----- -0.681 0.712 0.307 RESID 386 (K): -2.461 -0.096 ----- -0.374 0.415 -0.549 RESID 387 (L): 0.303 -0.407 ----- -0.158 -0.489 0.102 RESID 388 (T): -2.299 -0.073 ----- -0.525 0.412 -0.179 RESID 389 (L): 7.457 -0.275 ----- 0.666 -1.014 0.276 RESID 390 (K): 2.371 0.026 ----- 0.062 -0.124 -0.305 RESID 391 (G): -1.414 ----- ----- -0.326 ----- -0.051 RESID 392 (Y): -1.817 0.223 ----- -0.720 3.029 -0.711 RESID 393 (K): 0.466 0.010 ----- 1.062 -0.096 1.228 RESID 394 (Q): 2.736 0.266 ----- 1.579 2.472 0.344 RESID 395 (Y): -0.235 0.909 ----- 0.975 2.137 0.210 RESID 396 (W): -2.814 -0.733 ----- 3.372 0.945 1.514 RESID 397 (C): 5.379 ----- ----- 0.679 0.269 -0.017 RESID 398 (T): -3.539 0.471 ----- -2.257 0.789 0.985 RESID 399 (F): -1.715 0.274 ----- -1.147 2.665 0.636 RESID 400 (K): -0.858 -0.030 ----- 0.511 2.068 -0.014 RESID 401 (D): 7.211 -0.301 ----- 0.057 -1.111 0.522 RESID 402 (T): 5.418 0.246 ----- -1.970 -1.163 0.371 RESID 403 (S): 0.018 0.502 ----- 1.346 1.145 0.481 RESID 404 (I): 3.365 0.021 ----- 1.674 0.488 0.660 RESID 405 (S): 6.189 0.130 ----- -0.006 -0.312 0.414 RESID 406 (C): -2.843 0.071 ----- -0.851 0.638 -0.187 RESID 407 (Y): -1.617 -0.112 ----- 0.668 1.331 2.013 RESID 408 (K): 0.467 -0.179 ----- 3.858 -0.397 0.867 RESID 409 (S): -4.141 -0.209 ----- -0.781 0.639 -0.486 RESID 410 (K): 0.525 ----- ----- 2.782 0.895 -0.576 RESID 411 (E): -0.974 0.771 ----- 0.619 -0.904 0.853 RESID 412 (E): -0.125 0.561 ----- -2.951 0.441 -0.930 RESID 413 (S): 1.260 ----- ----- -0.700 0.983 -0.804 RESID 414 (S): -4.613 0.084 ----- -0.238 0.265 -0.432 RESID 415 (G): 1.473 ----- ----- -0.014 ----- 0.730 RESID 416 (T): 4.940 ----- ----- ----- -0.421 0.478 RESID 417 (P): ----- -0.082 ----- -0.090 -0.934 ----- RESID 418 (A): 0.727 -0.036 ----- 0.393 -0.564 0.058 RESID 419 (H): -7.955 -0.115 ----- -1.008 1.064 -0.589 RESID 420 (Q): 1.030 0.373 ----- 0.500 2.698 -0.035 RESID 421 (M): 2.909 -0.158 ----- 1.441 -0.836 1.040 RESID 422 (N): 4.202 0.338 ----- -0.098 0.530 0.276 RESID 423 (L): 3.528 -0.144 ----- 2.216 1.082 0.601 RESID 424 (R): 2.479 0.355 ----- 1.501 -0.735 0.390 RESID 425 (G): 1.060 ----- ----- 1.247 ----- -0.034 RESID 426 (C): -0.364 0.127 ----- 1.335 -1.291 0.637 RESID 427 (E): -0.985 0.319 ----- -0.179 -0.733 -0.411 RESID 428 (V): 4.387 0.387 ----- -0.740 -1.038 0.113 RESID 429 (T): -0.430 ----- ----- -1.059 1.169 1.076 RESID 430 (P): ----- 0.131 ----- -0.034 1.117 ----- RESID 431 (D): -1.277 -0.348 ----- 0.627 -0.073 -0.471 RESID 432 (V): -0.422 -0.144 ----- 0.511 0.336 0.239 RESID 433 (N): -3.387 -0.152 ----- 1.022 1.673 0.531 RESID 434 (I): 3.344 -0.225 ----- 0.843 -0.600 0.736 RESID 435 (S): 3.250 ----- ----- 1.001 -0.298 0.140 RESID 436 (G): 2.408 ----- ----- 0.109 ----- 0.188 RESID 437 (Q): 1.063 -0.062 ----- 0.112 0.482 -0.122 RESID 438 (K): -0.792 -0.087 ----- -1.364 2.047 0.182 RESID 439 (F): 1.096 -0.213 ----- -1.933 -0.445 0.172 RESID 440 (N): -2.550 ----- ----- -0.211 0.158 -0.781 RESID 441 (I): -2.008 0.379 ----- 0.974 5.115 0.661 RESID 442 (K): -2.798 0.001 ----- 1.329 1.115 0.677 RESID 443 (L): -2.054 0.705 ----- -0.133 1.086 0.674 RESID 444 (L): -3.713 -0.208 ----- 0.165 -3.197 0.504 RESID 445 (I): 3.801 ----- ----- -0.123 -0.987 0.974 RESID 446 (P): ----- 0.064 ----- 1.645 0.142 ----- RESID 447 (V): 0.968 -0.018 ----- 0.631 0.686 0.121 RESID 448 (A): 3.246 -0.175 ----- 0.829 -0.317 0.026 RESID 449 (E): -2.764 0.165 ----- -0.605 -0.492 -0.200 RESID 450 (G): 2.845 ----- ----- 1.036 ----- 0.223 RESID 451 (M): 0.928 0.101 ----- -0.905 -1.416 0.460 RESID 452 (N): 0.119 0.107 ----- -0.727 1.540 0.388 RESID 453 (E): 1.632 0.968 ----- -1.379 1.201 -0.176 RESID 454 (I): 2.035 0.585 ----- -0.086 1.637 0.299 RESID 455 (W): 1.174 -0.856 ----- -1.117 -1.581 1.899 RESID 456 (L): 1.651 0.758 ----- -0.260 -1.399 1.364 RESID 457 (R): 1.361 -0.230 ----- -0.381 0.583 0.782 RESID 458 (C): 5.272 -0.106 ----- 1.470 -1.130 0.010 RESID 459 (D): -0.035 -0.106 ----- 2.938 1.696 0.689 RESID 460 (N): -7.065 -0.263 ----- -0.016 0.827 0.288 RESID 461 (E): -1.665 ----- ----- 0.325 0.170 -0.017 RESID 462 (K): 0.506 0.525 ----- 0.928 0.231 -0.239 RESID 463 (Q): 3.646 0.422 ----- 0.133 4.256 0.162 RESID 464 (Y): -2.368 0.452 ----- 0.140 0.659 0.567 RESID 465 (A): 0.393 -0.160 ----- 0.446 0.604 0.714 RESID 466 (H): -4.513 0.032 ----- 0.555 -0.977 0.005 RESID 467 (W): 2.470 -0.577 ----- 0.419 -1.579 0.809 RESID 468 (M): 4.227 0.216 ----- 0.621 0.039 1.187 RESID 469 (A): -1.162 -0.274 ----- 1.189 2.126 -0.573 RESID 470 (A): -2.419 -0.325 ----- 0.712 -1.331 -0.989 RESID 471 (C): 3.437 -0.382 ----- 3.509 0.636 -0.463 RESID 472 (R): -3.035 -0.416 ----- 1.643 0.240 0.602 RESID 473 (L): 4.973 -0.515 ----- 2.585 0.395 -0.058 RESID 474 (A): 0.089 0.278 ----- 0.557 1.856 0.519 RESID 475 (S): -0.785 0.561 ----- -0.371 0.513 0.281 RESID 476 (K): 0.632 0.390 ----- -1.372 0.745 -0.405 RESID 477 (G): 0.061 ----- ----- 0.383 ----- 0.500 RESID 478 (K): 1.537 -0.072 ----- 1.300 -0.091 0.763 RESID 479 (T): -7.000 0.412 ----- -0.710 2.162 -0.228 RESID 480 (M): -1.999 -0.931 ----- 1.684 2.333 0.511 RESID 481 (A): -1.688 0.159 ----- 1.258 0.106 0.270 RESID 482 (D): 0.906 ----- ----- ----- 2.731 0.565 RESID 483 (S): ----- -0.251 ----- 0.963 -0.456 ----- RESID 484 (S): -0.214 -0.109 ----- 1.136 1.250 0.845 RESID 485 (Y): 3.313 -0.323 ----- 4.889 1.183 -0.544 RESID 486 (N): -2.931 0.324 ----- 1.169 0.572 1.148 RESID 487 (L): 0.979 -0.218 ----- 0.914 -0.353 -0.795 RESID 488 (E): 1.586 0.019 ----- -0.409 -0.472 0.247 RESID 489 (V): 2.479 -0.752 ----- 1.449 -0.146 -0.090 RESID 490 (Q): -1.777 -0.189 ----- 0.439 0.424 -0.198 RESID 491 (N): 0.837 -0.282 ----- 0.446 0.053 1.033 RESID 492 (I): 2.446 ----- ----- 2.505 1.510 0.766 RESID 493 (L): -0.284 -0.031 ----- 0.050 -0.341 0.557 RESID 494 (S): -0.655 0.245 ----- 0.152 -0.223 0.289 RESID 495 (F): 4.026 -0.030 ----- 0.499 0.405 -0.171 RESID 496 (L): -0.346 -0.300 ----- -0.281 -0.090 1.100 RESID 497 (K): -0.897 -0.197 ----- -0.628 -0.260 0.227 RESID 498 (M): 2.391 -0.263 ----- 1.253 0.583 0.024 RESID 499 (Q): -2.500 -0.015 ----- -2.884 ----- -0.328 DATA CS_STAT_INFO N RMS: 2.912 ppm Count: 128 Average Difference: -0.438 +/- 2.890 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 128 Average Difference: -0.028 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.378 ppm Count: 133 Average Difference: -0.308 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 1.358 ppm Count: 127 Average Difference: -0.487 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 128 Average Difference: -0.255 +/- 0.586 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.595 -0.470 RESID 365 (H): CA 55.015 55.015 56.662 -1.647 RESID 365 (H): CB 31.929 31.929 30.562 1.367 RESID 366 (M): N 120.431 120.431 119.927 0.504 RESID 366 (M): HA 4.345 4.345 4.583 -0.238 RESID 366 (M): CA 55.337 55.337 55.962 -0.625 RESID 366 (M): CB 32.668 32.668 32.672 -0.004 RESID 366 (M): H 8.373 8.373 8.017 0.356 RESID 367 (G): N 109.318 109.318 108.030 1.288 RESID 367 (G): CA 45.457 45.457 44.900 0.557 RESID 367 (G): H 8.224 8.224 8.332 -0.108 RESID 368 (D): N 120.307 120.307 120.861 -0.554 RESID 368 (D): HA 4.600 4.600 4.925 -0.325 RESID 368 (D): CA 54.513 54.513 53.174 1.339 RESID 368 (D): CB 41.326 41.326 41.233 0.093 RESID 368 (D): H 8.199 8.199 8.242 -0.043 RESID 369 (I): N 120.668 120.668 117.255 3.413 RESID 369 (I): HA 4.218 4.218 4.037 0.181 RESID 369 (I): CA 61.584 61.584 63.018 -1.434 RESID 369 (I): CB 38.768 38.768 37.966 0.802 RESID 369 (I): H 8.138 8.138 8.083 0.055 RESID 370 (T): N 117.564 117.564 112.380 5.184 RESID 370 (T): HA 4.322 4.322 4.348 -0.026 RESID 370 (T): CA 62.332 62.332 62.087 0.245 RESID 370 (T): CB 69.946 69.946 68.818 1.128 RESID 370 (T): H 8.230 8.230 7.990 0.240 RESID 371 (S): N 118.467 118.467 116.733 1.734 RESID 371 (S): HA 4.445 4.445 4.233 0.212 RESID 371 (S): CA 58.274 58.274 59.712 -1.438 RESID 371 (S): CB 63.996 63.996 62.148 1.848 RESID 371 (S): H 8.158 8.158 8.360 -0.202 RESID 372 (I): N 123.959 123.959 119.949 4.010 RESID 372 (I): CA 58.716 58.716 62.838 -4.122 RESID 372 (I): CB 38.919 38.919 36.706 2.213 RESID 372 (I): H 8.112 8.112 7.839 0.273 RESID 373 (P): HA 4.352 4.352 4.667 -0.315 RESID 373 (P): CA 63.181 63.181 61.927 1.254 RESID 373 (P): CB 31.707 31.707 30.149 1.558 RESID 374 (E): N 119.349 119.349 121.230 -1.881 RESID 374 (E): HA 4.787 4.787 4.505 0.282 RESID 374 (E): CA 55.317 55.317 54.520 0.797 RESID 374 (E): CB 33.591 33.591 31.509 2.083 RESID 374 (E): H 8.017 8.017 7.719 0.298 RESID 375 (L): N 122.288 122.288 121.695 0.593 RESID 375 (L): HA 4.478 4.478 4.608 -0.130 RESID 375 (L): CA 53.930 53.930 54.233 -0.303 RESID 375 (L): CB 44.656 44.656 44.063 0.593 RESID 375 (L): H 8.036 8.036 8.647 -0.611 RESID 376 (A): N 125.461 125.461 127.023 -1.562 RESID 376 (A): HA 5.246 5.246 4.919 0.327 RESID 376 (A): CA 51.745 51.745 51.405 0.340 RESID 376 (A): CB 21.586 21.586 22.057 -0.471 RESID 376 (A): H 8.181 8.181 8.165 0.016 RESID 377 (D): N 122.242 122.242 119.254 2.988 RESID 377 (D): HA 4.319 4.319 4.642 -0.323 RESID 377 (D): CA 53.752 53.752 53.812 -0.060 RESID 377 (D): CB 46.639 46.639 44.474 2.165 RESID 377 (D): H 8.326 8.326 8.411 -0.085 RESID 378 (Y): N 118.961 118.961 119.089 -0.128 RESID 378 (Y): HA 5.391 5.391 4.910 0.481 RESID 378 (Y): CA 59.581 59.581 57.002 2.579 RESID 378 (Y): CB 39.023 39.023 39.696 -0.673 RESID 378 (Y): H 8.869 8.869 8.382 0.487 RESID 379 (I): N 125.214 125.214 118.052 7.162 RESID 379 (I): HA 4.330 4.330 4.603 -0.273 RESID 379 (I): CA 58.732 58.732 58.849 -0.117 RESID 379 (I): CB 40.976 40.976 41.740 -0.764 RESID 379 (I): H 8.608 8.608 8.144 0.464 RESID 380 (K): N 122.917 122.917 120.227 2.690 RESID 380 (K): HA 5.112 5.112 5.070 0.042 RESID 380 (K): CA 55.836 55.836 53.923 1.913 RESID 380 (K): CB 35.025 35.025 34.329 0.696 RESID 380 (K): H 7.424 7.424 7.993 -0.569 RESID 381 (V): N 122.839 122.839 118.732 4.107 RESID 381 (V): HA 5.263 5.263 5.268 -0.005 RESID 381 (V): CA 61.516 61.516 58.880 2.636 RESID 381 (V): CB 35.148 35.148 35.126 0.022 RESID 381 (V): H 9.223 9.223 7.746 1.477 RESID 382 (F): N 129.509 129.509 119.711 9.798 RESID 382 (F): HA 4.843 4.843 5.203 -0.360 RESID 382 (F): CA 55.505 55.505 56.364 -0.859 RESID 382 (F): CB 42.862 42.862 42.288 0.573 RESID 382 (F): H 9.451 9.451 7.723 1.728 RESID 383 (K): N 126.417 126.417 118.767 7.650 RESID 383 (K): CA 52.841 52.841 52.573 0.268 RESID 383 (K): CB 33.219 33.219 33.225 -0.006 RESID 383 (K): H 7.582 7.582 8.671 -1.089 RESID 384 (P): CA 63.697 63.697 63.760 -0.063 RESID 384 (P): CB 31.969 31.969 31.557 0.412 RESID 385 (K): N 118.026 118.026 114.913 3.113 RESID 385 (K): HA 4.215 4.215 4.045 0.170 RESID 385 (K): CA 56.345 56.345 57.145 -0.800 RESID 385 (K): CB 33.033 33.033 30.175 2.858 RESID 385 (K): H 8.138 8.138 8.067 0.071 RESID 386 (K): N 120.816 120.816 122.776 -1.960 RESID 386 (K): HA 4.186 4.186 4.215 -0.029 RESID 386 (K): CA 56.862 56.862 57.005 -0.143 RESID 386 (K): CB 32.827 32.827 32.610 0.217 RESID 386 (K): H 7.727 7.727 8.550 -0.823 RESID 387 (L): N 121.214 121.214 120.317 0.897 RESID 387 (L): HA 4.168 4.168 4.162 0.006 RESID 387 (L): CA 56.508 56.508 57.031 -0.523 RESID 387 (L): CB 41.642 41.642 41.992 -0.350 RESID 387 (L): H 8.241 8.241 8.086 0.155 RESID 388 (T): N 112.798 112.798 108.052 4.746 RESID 388 (T): HA 4.313 4.313 4.370 -0.057 RESID 388 (T): CA 61.795 61.795 61.985 -0.190 RESID 388 (T): CB 69.875 69.875 69.734 0.141 RESID 388 (T): H 7.700 7.700 7.852 -0.152 RESID 389 (L): N 124.091 124.091 117.495 6.596 RESID 389 (L): HA 4.354 4.354 4.834 -0.480 RESID 389 (L): CA 55.533 55.533 54.703 0.830 RESID 389 (L): CB 42.298 42.298 42.214 0.084 RESID 389 (L): H 8.260 8.260 7.627 0.633 RESID 390 (K): N 121.153 121.153 119.100 2.053 RESID 390 (K): HA 4.320 4.320 4.109 0.211 RESID 390 (K): CA 56.211 56.211 56.809 -0.598 RESID 390 (K): CB 33.675 33.675 32.794 0.881 RESID 390 (K): H 8.202 8.202 8.439 -0.237 RESID 391 (G): N 107.270 107.270 107.118 0.152 RESID 391 (G): CA 44.875 44.875 44.942 -0.067 RESID 391 (G): H 7.876 7.876 8.036 -0.160 RESID 392 (Y): N 118.471 118.471 118.385 0.086 RESID 392 (Y): HA 4.446 4.446 4.146 0.300 RESID 392 (Y): CA 59.047 59.047 60.632 -1.585 RESID 392 (Y): CB 39.825 39.825 37.918 1.907 RESID 392 (Y): H 8.183 8.183 8.445 -0.262 RESID 393 (K): N 122.833 122.833 118.817 4.016 RESID 393 (K): HA 4.515 4.515 4.530 -0.015 RESID 393 (K): CA 55.174 55.174 55.752 -0.578 RESID 393 (K): CB 35.720 35.720 33.455 2.265 RESID 393 (K): H 8.731 8.731 7.705 1.026 RESID 394 (Q): N 124.759 124.759 118.341 6.418 RESID 394 (Q): HA 4.678 4.678 4.581 0.097 RESID 394 (Q): CA 56.607 56.607 55.386 1.221 RESID 394 (Q): CB 31.048 31.048 29.349 1.699 RESID 394 (Q): H 8.776 8.776 8.404 0.372 RESID 395 (Y): N 125.112 125.112 125.741 -0.629 RESID 395 (Y): HA 5.074 5.074 4.788 0.286 RESID 395 (Y): CA 57.164 57.164 57.473 -0.309 RESID 395 (Y): CB 42.672 42.672 40.504 2.168 RESID 395 (Y): H 8.774 8.774 8.487 0.287 RESID 396 (W): N 122.638 122.638 125.722 -3.084 RESID 396 (W): HA 4.682 4.682 5.613 -0.931 RESID 396 (W): CA 57.218 57.218 53.646 3.572 RESID 396 (W): CB 29.504 29.504 28.618 0.886 RESID 396 (W): H 8.975 8.975 8.594 0.381 RESID 397 (C): N 127.146 127.146 125.594 1.552 RESID 397 (C): CA 57.367 57.367 58.461 -1.094 RESID 397 (C): CB 31.706 31.706 31.344 0.362 RESID 397 (C): H 8.804 8.804 8.954 -0.150 RESID 398 (T): N 110.578 110.578 113.358 -2.780 RESID 398 (T): HA 5.358 5.358 5.072 0.286 RESID 398 (T): CA 58.704 58.704 60.371 -1.667 RESID 398 (T): CB 71.833 71.833 71.130 0.703 RESID 398 (T): H 9.090 9.090 8.062 1.028 RESID 399 (F): N 127.322 127.322 121.234 6.088 RESID 399 (F): HA 4.953 4.953 4.517 0.436 RESID 399 (F): CA 56.246 56.246 58.184 -1.938 RESID 399 (F): CB 42.185 42.185 41.091 1.094 RESID 399 (F): H 8.846 8.846 8.036 0.810 RESID 400 (K): N 125.391 125.391 122.904 2.487 RESID 400 (K): HA 4.527 4.527 4.585 -0.058 RESID 400 (K): CA 55.977 55.977 55.483 0.494 RESID 400 (K): CB 35.915 35.915 34.500 1.415 RESID 400 (K): H 8.252 8.252 9.100 -0.848 RESID 401 (D): N 125.083 125.083 127.195 -2.112 RESID 401 (D): HA 4.078 4.078 4.187 -0.109 RESID 401 (D): CA 57.483 57.483 58.032 -0.549 RESID 401 (D): CB 39.521 39.521 39.967 -0.446 RESID 401 (D): H 9.408 9.408 8.915 0.493 RESID 402 (T): N 112.024 112.024 114.017 -1.993 RESID 402 (T): HA 4.767 4.767 4.578 0.189 RESID 402 (T): CA 60.811 60.811 61.033 -0.222 RESID 402 (T): CB 68.823 68.823 69.771 -0.948 RESID 402 (T): H 8.224 8.224 8.204 0.020 RESID 403 (S): N 116.142 116.142 115.054 1.088 RESID 403 (S): HA 5.428 5.428 4.709 0.719 RESID 403 (S): CA 58.297 58.297 56.811 1.486 RESID 403 (S): CB 66.409 66.409 66.552 -0.143 RESID 403 (S): H 8.197 8.197 8.612 -0.415 RESID 404 (I): N 122.292 122.292 119.929 2.363 RESID 404 (I): HA 4.929 4.929 4.255 0.674 RESID 404 (I): CA 59.804 59.804 58.512 1.292 RESID 404 (I): CB 41.420 41.420 40.846 0.574 RESID 404 (I): H 8.411 8.411 8.218 0.193 RESID 405 (S): N 122.244 122.244 117.300 4.944 RESID 405 (S): HA 4.966 4.966 4.640 0.326 RESID 405 (S): CA 57.735 57.735 57.560 0.175 RESID 405 (S): CB 65.388 65.388 64.504 0.884 RESID 405 (S): H 8.752 8.752 8.348 0.404 RESID 406 (C): N 120.004 120.004 125.410 -5.406 RESID 406 (C): HA 4.967 4.967 4.481 0.486 RESID 406 (C): CA 57.058 57.058 58.009 -0.951 RESID 406 (C): CB 29.440 29.440 28.038 1.402 RESID 406 (C): H 8.470 8.470 8.503 -0.033 RESID 407 (Y): N 122.704 122.704 127.186 -4.482 RESID 407 (Y): HA 5.023 5.023 4.875 0.148 RESID 407 (Y): CA 56.983 56.983 57.272 -0.289 RESID 407 (Y): CB 41.574 41.574 41.388 0.186 RESID 407 (Y): H 10.013 10.013 8.410 1.603 RESID 408 (K): N 121.897 121.897 122.510 -0.613 RESID 408 (K): HA 4.346 4.346 4.682 -0.336 RESID 408 (K): CA 60.019 60.019 57.611 2.408 RESID 408 (K): CB 32.712 32.712 33.898 -1.186 RESID 408 (K): H 9.734 9.734 10.054 -0.320 RESID 409 (S): N 106.720 106.720 111.675 -4.955 RESID 409 (S): HA 4.776 4.776 4.566 0.210 RESID 409 (S): CA 57.180 57.180 59.871 -2.691 RESID 409 (S): CB 65.870 65.870 63.254 2.616 RESID 409 (S): H 7.518 7.518 8.139 -0.621 RESID 410 (K): N 122.302 122.302 121.212 1.090 RESID 410 (K): CA 59.234 59.234 56.780 2.454 RESID 410 (K): CB 32.299 32.299 32.289 0.010 RESID 410 (K): H 8.195 8.195 8.405 -0.210 RESID 411 (E): N 118.983 118.983 119.295 -0.312 RESID 411 (E): HA 4.782 4.782 4.139 0.643 RESID 411 (E): CA 59.535 59.535 58.796 0.739 RESID 411 (E): CB 28.688 28.688 29.398 -0.710 RESID 411 (E): H 8.752 8.752 8.634 0.118 RESID 412 (E): N 118.384 118.384 116.917 1.467 RESID 412 (E): HA 4.493 4.493 4.426 0.067 RESID 412 (E): CA 55.789 55.789 57.153 -1.364 RESID 412 (E): CB 30.005 30.005 30.048 -0.043 RESID 412 (E): H 7.234 7.234 8.442 -1.208 RESID 413 (S): N 114.767 114.767 114.331 0.436 RESID 413 (S): CA 59.764 59.764 61.106 -1.342 RESID 413 (S): CB 62.965 62.965 62.422 0.543 RESID 413 (S): H 7.382 7.382 8.186 -0.804 RESID 414 (S): N 114.496 114.496 118.982 -4.486 RESID 414 (S): HA 4.560 4.560 4.674 -0.114 RESID 414 (S): CA 58.574 58.574 57.915 0.659 RESID 414 (S): CB 63.829 63.829 64.149 -0.320 RESID 414 (S): H 7.682 7.682 8.528 -0.846 RESID 415 (G): N 111.107 111.107 110.301 0.806 RESID 415 (G): CA 44.233 44.233 45.026 -0.793 RESID 415 (G): H 7.918 7.918 7.729 0.189 RESID 416 (T): N 120.214 120.214 115.346 4.868 RESID 416 (T): CB 70.035 70.035 70.452 -0.417 RESID 416 (T): H 8.622 8.622 8.034 0.588 RESID 417 (P): HA 4.475 4.475 3.843 0.632 RESID 417 (P): CA 63.045 63.045 62.350 0.695 RESID 417 (P): CB 31.578 31.578 31.872 -0.294 RESID 418 (A): N 125.591 125.591 123.887 1.704 RESID 418 (A): HA 3.956 3.956 4.000 -0.044 RESID 418 (A): CA 54.535 54.535 54.069 0.466 RESID 418 (A): CB 18.907 18.907 19.452 -0.545 RESID 418 (A): H 8.288 8.288 8.016 0.272 RESID 419 (H): N 108.119 108.119 115.771 -7.652 RESID 419 (H): HA 4.622 4.622 4.602 0.020 RESID 419 (H): CA 54.580 54.580 55.464 -0.884 RESID 419 (H): CB 34.219 34.219 31.387 2.832 RESID 419 (H): H 7.072 7.072 7.909 -0.837 RESID 420 (Q): N 123.083 123.083 125.103 -2.020 RESID 420 (Q): HA 5.155 5.155 4.483 0.672 RESID 420 (Q): CA 55.504 55.504 54.610 0.894 RESID 420 (Q): CB 32.490 32.490 29.198 3.292 RESID 420 (Q): H 8.669 8.669 8.165 0.504 RESID 421 (M): N 122.330 122.330 121.676 0.654 RESID 421 (M): HA 4.621 4.621 4.572 0.049 RESID 421 (M): CA 54.892 54.892 53.009 1.883 RESID 421 (M): CB 35.650 35.650 37.595 -1.945 RESID 421 (M): H 8.995 8.995 8.161 0.834 RESID 422 (N): N 123.220 123.220 120.741 2.479 RESID 422 (N): HA 4.948 4.948 4.639 0.309 RESID 422 (N): CA 52.631 52.631 52.648 -0.017 RESID 422 (N): CB 38.739 38.739 36.952 1.788 RESID 422 (N): H 8.728 8.728 8.748 -0.020 RESID 423 (L): N 126.072 126.072 123.175 2.897 RESID 423 (L): HA 4.116 4.116 4.103 0.013 RESID 423 (L): CA 56.613 56.613 56.138 0.475 RESID 423 (L): CB 42.457 42.457 41.731 0.726 RESID 423 (L): H 8.942 8.942 7.713 1.229 RESID 424 (R): N 121.977 121.977 116.111 5.866 RESID 424 (R): HA 4.372 4.372 3.946 0.426 RESID 424 (R): CA 59.034 59.034 56.586 2.448 RESID 424 (R): CB 29.610 29.610 30.127 -0.517 RESID 424 (R): H 8.000 8.000 7.762 0.238 RESID 425 (G): N 114.852 114.852 108.807 6.045 RESID 425 (G): CA 45.810 45.810 45.693 0.117 RESID 425 (G): H 9.033 9.033 8.501 0.532 RESID 426 (C): N 117.102 117.102 116.558 0.544 RESID 426 (C): HA 4.899 4.899 4.575 0.324 RESID 426 (C): CA 57.760 57.760 56.551 1.209 RESID 426 (C): CB 28.824 28.824 29.376 -0.552 RESID 426 (C): H 8.248 8.248 7.850 0.398 RESID 427 (E): N 119.501 119.501 122.025 -2.524 RESID 427 (E): HA 4.777 4.777 4.383 0.394 RESID 427 (E): CA 55.391 55.391 56.355 -0.964 RESID 427 (E): CB 31.938 31.938 30.999 0.939 RESID 427 (E): H 8.449 8.449 8.772 -0.323 RESID 428 (V): N 125.286 125.286 124.974 0.312 RESID 428 (V): HA 4.890 4.890 4.388 0.502 RESID 428 (V): CA 60.752 60.752 61.123 -0.372 RESID 428 (V): CB 33.975 33.975 34.836 -0.861 RESID 428 (V): H 8.624 8.624 8.447 0.177 RESID 429 (T): N 124.132 124.132 124.705 -0.573 RESID 429 (T): CA 59.338 59.338 60.381 -1.043 RESID 429 (T): CB 72.021 72.021 70.120 1.901 RESID 429 (T): H 9.247 9.247 8.236 1.011 RESID 430 (P): HA 4.649 4.649 4.692 -0.043 RESID 430 (P): CA 62.738 62.738 62.458 0.280 RESID 430 (P): CB 33.568 33.568 32.517 1.050 RESID 431 (D): N 122.066 122.066 123.025 -0.959 RESID 431 (D): HA 4.647 4.647 4.769 -0.122 RESID 431 (D): CA 54.669 54.669 54.324 0.345 RESID 431 (D): CB 42.105 42.105 42.977 -0.873 RESID 431 (D): H 8.250 8.250 8.477 -0.227 RESID 432 (V): N 121.874 121.874 121.987 -0.113 RESID 432 (V): HA 4.499 4.499 4.561 -0.062 RESID 432 (V): CA 60.088 60.088 59.627 0.461 RESID 432 (V): CB 35.032 35.032 33.725 1.307 RESID 432 (V): H 8.305 8.305 7.888 0.417 RESID 433 (N): N 124.366 124.366 127.386 -3.020 RESID 433 (N): HA 4.682 4.682 4.837 -0.155 RESID 433 (N): CA 52.761 52.761 52.689 0.072 RESID 433 (N): CB 40.279 40.279 39.682 0.597 RESID 433 (N): H 8.637 8.637 7.960 0.677 RESID 434 (I): N 126.786 126.786 123.756 3.030 RESID 434 (I): HA 3.371 3.371 3.827 -0.456 RESID 434 (I): CA 64.518 64.518 63.161 1.357 RESID 434 (I): CB 37.175 37.175 36.832 0.343 RESID 434 (I): H 8.943 8.943 8.784 0.159 RESID 435 (S): N 118.305 118.305 118.413 -0.108 RESID 435 (S): CA 61.633 61.633 61.012 0.621 RESID 435 (S): CB 62.435 62.435 62.630 -0.195 RESID 435 (S): H 8.578 8.578 8.415 0.163 RESID 436 (G): N 107.443 107.443 104.613 2.830 RESID 436 (G): CA 44.861 44.861 44.505 0.356 RESID 436 (G): H 7.620 7.620 7.968 -0.348 RESID 437 (Q): N 116.895 116.895 116.834 0.061 RESID 437 (Q): HA 3.290 3.290 3.610 -0.320 RESID 437 (Q): CA 56.701 56.701 56.664 0.037 RESID 437 (Q): CB 26.745 26.745 25.691 1.054 RESID 437 (Q): H 7.798 7.798 7.570 0.228 RESID 438 (K): N 119.308 119.308 119.576 -0.268 RESID 438 (K): HA 4.142 4.142 4.442 -0.300 RESID 438 (K): CA 55.043 55.043 55.342 -0.299 RESID 438 (K): CB 33.945 33.945 32.322 1.623 RESID 438 (K): H 7.522 7.522 7.565 -0.043 RESID 439 (F): N 125.905 125.905 124.416 1.489 RESID 439 (F): HA 4.211 4.211 4.145 0.066 RESID 439 (F): CA 55.639 55.639 57.925 -2.286 RESID 439 (F): CB 38.929 38.929 38.473 0.456 RESID 439 (F): H 8.461 8.461 8.482 -0.021 RESID 440 (N): N 120.787 120.787 122.866 -2.079 RESID 440 (N): CA 51.913 51.913 52.151 -0.238 RESID 440 (N): CB 40.803 40.803 41.394 -0.591 RESID 440 (N): H 7.638 7.638 8.133 -0.495 RESID 441 (I): N 123.421 123.421 126.166 -2.745 RESID 441 (I): HA 4.171 4.171 4.391 -0.220 RESID 441 (I): CA 61.567 61.567 59.741 1.826 RESID 441 (I): CB 41.487 41.487 38.914 2.573 RESID 441 (I): H 9.550 9.550 8.450 1.100 RESID 442 (K): N 126.267 126.267 129.910 -3.643 RESID 442 (K): HA 4.462 4.462 4.155 0.307 RESID 442 (K): CA 56.383 56.383 54.626 1.757 RESID 442 (K): CB 32.987 32.987 31.908 1.079 RESID 442 (K): H 8.703 8.703 8.328 0.375 RESID 443 (L): N 125.194 125.194 128.553 -3.359 RESID 443 (L): HA 5.272 5.272 4.771 0.501 RESID 443 (L): CA 53.349 53.349 52.843 0.506 RESID 443 (L): CB 44.704 44.704 42.871 1.833 RESID 443 (L): H 9.223 9.223 7.567 1.656 RESID 444 (L): N 122.753 122.753 127.636 -4.883 RESID 444 (L): HA 5.014 5.014 5.041 -0.027 RESID 444 (L): CA 53.918 53.918 53.101 0.817 RESID 444 (L): CB 43.624 43.624 46.509 -2.885 RESID 444 (L): H 8.420 8.420 7.698 0.722 RESID 445 (I): N 125.584 125.584 121.842 3.742 RESID 445 (I): CA 58.285 58.285 58.272 0.013 RESID 445 (I): CB 41.036 41.036 41.993 -0.957 RESID 445 (I): H 9.010 9.010 7.879 1.131 RESID 446 (P): HA 4.919 4.919 4.865 0.054 RESID 446 (P): CA 64.033 64.033 62.308 1.725 RESID 446 (P): CB 31.947 31.947 31.522 0.425 RESID 447 (V): N 119.780 119.780 116.514 3.266 RESID 447 (V): HA 4.503 4.503 4.549 -0.046 RESID 447 (V): CA 60.342 60.342 59.693 0.649 RESID 447 (V): CB 35.266 35.266 34.461 0.805 RESID 447 (V): H 8.304 8.304 8.458 -0.154 RESID 448 (A): N 125.178 125.178 122.265 2.913 RESID 448 (A): HA 3.975 3.975 4.135 -0.160 RESID 448 (A): CA 55.561 55.561 54.749 0.812 RESID 448 (A): CB 17.988 17.988 18.322 -0.334 RESID 448 (A): H 8.526 8.526 8.524 0.002 RESID 449 (E): N 114.625 114.625 118.333 -3.708 RESID 449 (E): HA 4.290 4.290 4.128 0.162 RESID 449 (E): CA 56.731 56.731 57.471 -0.740 RESID 449 (E): CB 29.260 29.260 29.905 -0.645 RESID 449 (E): H 8.402 8.402 8.735 -0.333 RESID 450 (G): N 109.432 109.432 105.959 3.473 RESID 450 (G): CA 45.837 45.837 44.870 0.967 RESID 450 (G): H 7.711 7.711 7.848 -0.137 RESID 451 (M): N 121.382 121.382 120.023 1.359 RESID 451 (M): HA 5.076 5.076 5.042 0.034 RESID 451 (M): CA 53.860 53.860 54.619 -0.759 RESID 451 (M): CB 35.942 35.942 37.470 -1.528 RESID 451 (M): H 8.355 8.355 7.838 0.517 RESID 452 (N): N 123.538 123.538 122.231 1.307 RESID 452 (N): HA 4.953 4.953 4.915 0.038 RESID 452 (N): CA 51.748 51.748 52.662 -0.914 RESID 452 (N): CB 40.642 40.642 39.441 1.201 RESID 452 (N): H 9.338 9.338 8.780 0.558 RESID 453 (E): N 125.978 125.978 125.689 0.289 RESID 453 (E): HA 5.344 5.344 4.196 1.148 RESID 453 (E): CA 55.273 55.273 56.700 -1.427 RESID 453 (E): CB 31.743 31.743 30.300 1.443 RESID 453 (E): H 8.168 8.168 8.184 -0.016 RESID 454 (I): N 126.776 126.776 124.170 2.606 RESID 454 (I): HA 4.566 4.566 4.221 0.345 RESID 454 (I): CA 60.048 60.048 60.113 -0.065 RESID 454 (I): CB 42.262 42.262 42.475 -0.213 RESID 454 (I): H 9.000 9.000 7.369 1.631 RESID 455 (W): N 125.987 125.987 123.920 2.067 RESID 455 (W): HA 4.592 4.592 4.788 -0.196 RESID 455 (W): CA 53.790 53.790 55.501 -1.711 RESID 455 (W): CB 31.386 31.386 29.833 1.553 RESID 455 (W): H 9.278 9.278 8.103 1.175 RESID 456 (L): N 120.912 120.912 123.344 -2.432 RESID 456 (L): HA 5.362 5.362 5.150 0.212 RESID 456 (L): CA 53.216 53.216 53.671 -0.455 RESID 456 (L): CB 43.594 43.594 43.253 0.341 RESID 456 (L): H 9.534 9.534 7.890 1.644 RESID 457 (R): N 123.669 123.669 119.554 4.115 RESID 457 (R): HA 5.271 5.271 5.411 -0.140 RESID 457 (R): CA 55.417 55.417 54.471 0.945 RESID 457 (R): CB 33.262 33.262 34.167 -0.905 RESID 457 (R): H 9.439 9.439 8.135 1.304 RESID 458 (C): N 125.273 125.273 120.823 4.450 RESID 458 (C): HA 4.698 4.698 5.180 -0.482 RESID 458 (C): CA 58.792 58.792 56.806 1.986 RESID 458 (C): CB 30.403 30.403 30.728 -0.325 RESID 458 (C): H 8.652 8.652 8.498 0.154 RESID 459 (D): N 119.661 119.661 121.308 -1.647 RESID 459 (D): HA 4.740 4.740 4.993 -0.253 RESID 459 (D): CA 56.228 56.228 53.018 3.210 RESID 459 (D): CB 43.585 43.585 42.683 0.902 RESID 459 (D): H 9.116 9.116 8.079 1.037 RESID 460 (N): N 109.173 109.173 115.894 -6.721 RESID 460 (N): HA 4.372 4.372 4.805 -0.433 RESID 460 (N): CA 52.014 52.014 52.184 -0.170 RESID 460 (N): CB 40.811 40.811 39.602 1.209 RESID 460 (N): H 7.054 7.054 6.878 0.176 RESID 461 (E): N 119.220 119.220 119.491 -0.271 RESID 461 (E): CA 60.044 60.044 60.024 0.020 RESID 461 (E): CB 29.768 29.768 29.554 0.214 RESID 461 (E): H 8.937 8.937 9.009 -0.072 RESID 462 (K): N 120.647 120.647 120.291 0.356 RESID 462 (K): HA 4.645 4.645 4.078 0.567 RESID 462 (K): CA 60.536 60.536 60.020 0.515 RESID 462 (K): CB 32.228 32.228 31.797 0.431 RESID 462 (K): H 8.033 8.033 8.465 -0.432 RESID 463 (Q): N 121.938 121.938 118.852 3.086 RESID 463 (Q): HA 4.400 4.400 3.899 0.501 RESID 463 (Q): CA 59.395 59.395 59.231 0.164 RESID 463 (Q): CB 32.214 32.214 28.211 4.003 RESID 463 (Q): H 8.372 8.372 8.031 0.341 RESID 464 (Y): N 117.422 117.422 121.198 -3.776 RESID 464 (Y): HA 4.616 4.616 4.101 0.515 RESID 464 (Y): CA 61.677 61.677 61.848 -0.171 RESID 464 (Y): CB 38.859 38.859 38.372 0.487 RESID 464 (Y): H 8.221 8.221 7.781 0.440 RESID 465 (A): N 120.655 120.655 119.155 1.500 RESID 465 (A): HA 3.715 3.715 4.002 -0.287 RESID 465 (A): CA 55.913 55.913 54.772 1.141 RESID 465 (A): CB 18.802 18.802 18.417 0.385 RESID 465 (A): H 8.637 8.637 8.401 0.236 RESID 466 (H): N 112.871 112.871 118.900 -6.029 RESID 466 (H): HA 4.141 4.141 4.545 -0.404 RESID 466 (H): CA 60.627 60.627 60.341 0.286 RESID 466 (H): CB 28.858 28.858 29.882 -1.024 RESID 466 (H): H 7.852 7.852 8.883 -1.031 RESID 467 (W): N 121.317 121.317 119.917 1.400 RESID 467 (W): HA 3.695 3.695 4.525 -0.830 RESID 467 (W): CA 62.342 62.342 60.932 1.410 RESID 467 (W): CB 27.505 27.505 29.145 -1.640 RESID 467 (W): H 8.668 8.668 7.882 0.786 RESID 468 (M): N 122.346 122.346 118.552 3.794 RESID 468 (M): HA 4.086 4.086 3.863 0.223 RESID 468 (M): CA 58.743 58.743 59.672 -0.929 RESID 468 (M): CB 31.402 31.402 31.588 -0.186 RESID 468 (M): H 9.790 9.790 8.648 1.142 RESID 469 (A): N 119.758 119.758 120.093 -0.335 RESID 469 (A): HA 3.705 3.705 3.876 -0.171 RESID 469 (A): CA 56.129 56.129 54.780 1.349 RESID 469 (A): CB 20.405 20.405 18.007 2.398 RESID 469 (A): H 7.702 7.702 7.607 0.095 RESID 470 (A): N 119.233 119.233 122.126 -2.893 RESID 470 (A): HA 3.546 3.546 3.879 -0.333 RESID 470 (A): CA 55.821 55.821 55.245 0.576 RESID 470 (A): CB 16.732 16.732 18.085 -1.353 RESID 470 (A): H 7.156 7.156 7.589 -0.433 RESID 471 (C): N 116.736 116.736 118.103 -1.367 RESID 471 (C): HA 4.057 4.057 4.254 -0.197 RESID 471 (C): CA 64.571 64.571 61.592 2.979 RESID 471 (C): CB 27.393 27.393 25.795 1.598 RESID 471 (C): H 8.256 8.256 8.854 -0.598 RESID 472 (R): N 118.644 118.644 119.550 -0.906 RESID 472 (R): HA 3.734 3.734 4.062 -0.328 RESID 472 (R): CA 60.204 60.204 58.475 1.729 RESID 472 (R): CB 30.317 30.317 29.948 0.369 RESID 472 (R): H 8.403 8.403 7.680 0.723 RESID 473 (L): N 121.877 121.877 122.449 -0.572 RESID 473 (L): HA 3.800 3.800 4.072 -0.272 RESID 473 (L): CA 59.855 59.855 57.623 2.232 RESID 473 (L): CB 40.420 40.420 41.322 -0.902 RESID 473 (L): H 7.916 7.916 8.540 -0.624 RESID 474 (A): N 122.765 122.765 119.468 3.297 RESID 474 (A): HA 4.480 4.480 3.909 0.571 RESID 474 (A): CA 55.261 55.261 54.698 0.563 RESID 474 (A): CB 19.875 19.875 18.016 1.859 RESID 474 (A): H 8.393 8.393 8.792 -0.399 RESID 475 (S): N 113.613 113.613 112.355 1.258 RESID 475 (S): HA 4.782 4.782 4.244 0.538 RESID 475 (S): CA 61.090 61.090 60.743 0.347 RESID 475 (S): CB 63.612 63.612 63.290 0.322 RESID 475 (S): H 8.150 8.150 7.915 0.235 RESID 476 (K): N 118.734 118.734 118.956 -0.222 RESID 476 (K): HA 4.553 4.553 4.164 0.389 RESID 476 (K): CA 55.144 55.144 56.962 -1.818 RESID 476 (K): CB 32.591 32.591 32.691 -0.100 RESID 476 (K): H 7.239 7.239 8.219 -0.980 RESID 477 (G): N 107.818 107.818 106.226 1.592 RESID 477 (G): CA 45.986 45.986 45.187 0.799 RESID 477 (G): H 8.401 8.401 7.748 0.653 RESID 478 (K): N 120.938 120.938 120.065 0.873 RESID 478 (K): HA 4.573 4.573 4.570 0.003 RESID 478 (K): CA 54.847 54.847 54.579 0.268 RESID 478 (K): CB 35.321 35.321 35.258 0.063 RESID 478 (K): H 8.142 8.142 7.501 0.641 RESID 479 (T): N 108.076 108.076 116.570 -8.494 RESID 479 (T): HA 4.671 4.671 4.202 0.469 RESID 479 (T): CA 59.191 59.191 61.076 -1.885 RESID 479 (T): CB 72.228 72.228 69.843 2.385 RESID 479 (T): H 7.926 7.926 8.189 -0.263 RESID 480 (M): N 116.403 116.403 119.129 -2.726 RESID 480 (M): HA 3.352 3.352 3.783 -0.431 RESID 480 (M): CA 57.947 57.947 55.849 2.098 RESID 480 (M): CB 33.920 33.920 30.954 2.966 RESID 480 (M): H 8.899 8.899 8.468 0.431 RESID 481 (A): N 117.786 117.786 121.198 -3.412 RESID 481 (A): HA 4.084 4.084 3.951 0.133 RESID 481 (A): CA 52.595 52.595 54.230 -1.635 RESID 481 (A): CB 19.062 19.062 19.319 -0.257 RESID 481 (A): H 7.645 7.645 8.306 -0.661 RESID 482 (D): N 120.348 120.348 114.530 5.818 RESID 482 (D): CB 44.616 44.616 39.515 5.101 RESID 482 (D): H 7.887 7.887 8.338 -0.451 RESID 483 (S): HA 4.223 4.223 4.209 0.014 RESID 483 (S): CA 61.455 61.455 61.581 -0.126 RESID 483 (S): CB 62.996 62.996 63.040 -0.044 RESID 484 (S): N 116.845 116.845 115.452 1.393 RESID 484 (S): HA 4.321 4.321 4.518 -0.197 RESID 484 (S): CA 60.584 60.584 58.971 1.613 RESID 484 (S): CB 64.314 64.314 62.825 1.488 RESID 484 (S): H 8.875 8.875 8.149 0.726 RESID 485 (Y): N 124.153 124.153 122.301 1.852 RESID 485 (Y): HA 3.880 3.880 4.347 -0.467 RESID 485 (Y): CA 63.314 63.314 61.366 1.948 RESID 485 (Y): CB 37.741 37.741 38.018 -0.277 RESID 485 (Y): H 8.018 8.018 8.308 -0.290 RESID 486 (N): N 115.339 115.339 117.220 -1.881 RESID 486 (N): HA 3.941 3.941 4.406 -0.465 RESID 486 (N): CA 56.706 56.706 56.336 0.370 RESID 486 (N): CB 38.056 38.056 38.424 -0.368 RESID 486 (N): H 8.665 8.665 7.814 0.851 RESID 487 (L): N 119.454 119.454 121.700 -2.246 RESID 487 (L): HA 3.938 3.938 4.084 -0.146 RESID 487 (L): CA 57.670 57.670 57.358 0.312 RESID 487 (L): CB 41.568 41.568 41.867 -0.299 RESID 487 (L): H 7.105 7.105 7.900 -0.795 RESID 488 (E): N 121.189 121.189 119.054 2.135 RESID 488 (E): HA 4.030 4.030 3.868 0.162 RESID 488 (E): CA 59.035 59.035 59.694 -0.659 RESID 488 (E): CB 29.085 29.085 29.616 -0.531 RESID 488 (E): H 8.053 8.053 8.135 -0.082 RESID 489 (V): N 119.073 119.073 116.350 2.723 RESID 489 (V): HA 3.018 3.018 3.711 -0.693 RESID 489 (V): CA 67.322 67.322 65.924 1.398 RESID 489 (V): CB 31.659 31.659 31.518 0.141 RESID 489 (V): H 7.769 7.769 7.003 0.766 RESID 490 (Q): N 116.214 116.214 118.595 -2.381 RESID 490 (Q): HA 3.832 3.832 3.994 -0.162 RESID 490 (Q): CA 58.756 58.756 58.490 0.266 RESID 490 (Q): CB 28.112 28.112 27.650 0.462 RESID 490 (Q): H 7.542 7.542 7.923 -0.381 RESID 491 (N): N 120.003 120.003 117.291 2.712 RESID 491 (N): HA 4.419 4.419 4.693 -0.274 RESID 491 (N): CA 56.160 56.160 55.404 0.756 RESID 491 (N): CB 38.060 38.060 38.380 -0.320 RESID 491 (N): H 8.582 8.582 7.771 0.811 RESID 492 (I): N 122.365 122.365 120.875 1.490 RESID 492 (I): CA 65.753 65.753 62.195 3.558 RESID 492 (I): CB 38.146 38.146 37.074 1.072 RESID 492 (I): H 8.186 8.186 7.747 0.439 RESID 493 (L): N 119.597 119.597 120.432 -0.835 RESID 493 (L): HA 4.005 4.005 3.951 0.054 RESID 493 (L): CA 58.859 58.859 58.428 0.431 RESID 493 (L): CB 41.536 41.536 41.247 0.289 RESID 493 (L): H 8.224 8.224 7.991 0.233 RESID 494 (S): N 114.884 114.884 115.648 -0.764 RESID 494 (S): HA 4.430 4.430 4.140 0.290 RESID 494 (S): CA 62.072 62.072 62.141 -0.069 RESID 494 (S): CB 62.703 62.703 62.593 0.110 RESID 494 (S): H 8.464 8.464 7.835 0.629 RESID 495 (F): N 123.047 123.047 120.082 2.965 RESID 495 (F): HA 4.377 4.377 4.245 0.132 RESID 495 (F): CA 60.913 60.913 61.543 -0.630 RESID 495 (F): CB 39.050 39.050 38.663 0.388 RESID 495 (F): H 7.915 7.915 8.325 -0.410 RESID 496 (L): N 119.311 119.311 119.603 -0.292 RESID 496 (L): HA 3.905 3.905 4.090 -0.185 RESID 496 (L): CA 57.601 57.601 57.878 -0.277 RESID 496 (L): CB 41.901 41.901 41.403 0.498 RESID 496 (L): H 8.386 8.386 7.701 0.685 RESID 497 (K): N 117.550 117.550 121.791 -4.241 RESID 497 (K): HA 3.940 3.940 4.099 -0.159 RESID 497 (K): CA 58.275 58.275 59.066 -0.791 RESID 497 (K): CB 32.494 32.494 32.348 0.146 RESID 497 (K): H 7.670 7.670 8.390 -0.720 RESID 498 (M): N 116.106 116.106 112.556 3.550 RESID 498 (M): HA 4.354 4.354 4.780 -0.426 RESID 498 (M): CA 55.994 55.994 54.735 1.259 RESID 498 (M): CB 32.772 32.772 33.824 -1.052 RESID 498 (M): H 7.421 7.421 7.379 0.042 RESID 499 (Q): N 118.651 118.651 121.091 -2.440 RESID 499 (Q): HA 4.184 4.184 3.989 0.195 RESID 499 (Q): CA 55.308 55.308 58.307 -2.999 RESID 499 (Q): H 7.617 7.617 8.481 -0.864 N HA C CA CB H RESID 366 (M): 0.504 -0.238 ----- -0.625 -0.004 0.356 RESID 367 (G): 1.288 ----- ----- 0.557 ----- -0.108 RESID 368 (D): -0.554 -0.325 ----- 1.339 0.093 -0.043 RESID 369 (I): 3.413 0.181 ----- -1.434 0.802 0.055 RESID 370 (T): 5.184 -0.026 ----- 0.245 1.128 0.240 RESID 371 (S): 1.734 0.212 ----- -1.438 1.848 -0.202 RESID 372 (I): 4.010 ----- ----- -4.122 2.213 0.273 RESID 373 (P): ----- -0.315 ----- 1.254 1.558 ----- RESID 374 (E): -1.881 0.282 ----- 0.797 2.083 0.298 RESID 375 (L): 0.593 -0.130 ----- -0.303 0.593 -0.611 RESID 376 (A): -1.562 0.327 ----- 0.340 -0.471 0.016 RESID 377 (D): 2.988 -0.323 ----- -0.060 2.165 -0.085 RESID 378 (Y): -0.128 0.481 ----- 2.579 -0.673 0.487 RESID 379 (I): 7.162 -0.273 ----- -0.117 -0.764 0.464 RESID 380 (K): 2.690 0.042 ----- 1.913 0.696 -0.569 RESID 381 (V): 4.107 -0.005 ----- 2.636 0.022 1.477 RESID 382 (F): 9.798 -0.360 ----- -0.859 0.573 1.728 RESID 383 (K): 7.650 ----- ----- 0.268 -0.006 -1.089 RESID 384 (P): ----- ----- ----- -0.063 0.412 ----- RESID 385 (K): 3.113 0.170 ----- -0.800 2.858 0.071 RESID 386 (K): -1.960 -0.029 ----- -0.143 0.217 -0.823 RESID 387 (L): 0.897 0.006 ----- -0.523 -0.350 0.155 RESID 388 (T): 4.746 -0.057 ----- -0.190 0.141 -0.152 RESID 389 (L): 6.596 -0.480 ----- 0.830 0.084 0.633 RESID 390 (K): 2.053 0.211 ----- -0.598 0.881 -0.237 RESID 391 (G): 0.152 ----- ----- -0.067 ----- -0.160 RESID 392 (Y): 0.086 0.300 ----- -1.585 1.907 -0.262 RESID 393 (K): 4.016 -0.015 ----- -0.578 2.265 1.026 RESID 394 (Q): 6.418 0.097 ----- 1.221 1.699 0.372 RESID 395 (Y): -0.629 0.286 ----- -0.309 2.168 0.287 RESID 396 (W): -3.084 -0.931 ----- 3.572 0.886 0.381 RESID 397 (C): 1.552 ----- ----- -1.094 0.362 -0.150 RESID 398 (T): -2.780 0.286 ----- -1.667 0.703 1.028 RESID 399 (F): 6.088 0.436 ----- -1.938 1.094 0.810 RESID 400 (K): 2.487 -0.058 ----- 0.494 1.415 -0.848 RESID 401 (D): -2.112 -0.109 ----- -0.549 -0.446 0.493 RESID 402 (T): -1.993 0.189 ----- -0.222 -0.948 0.020 RESID 403 (S): 1.088 0.719 ----- 1.486 -0.143 -0.415 RESID 404 (I): 2.363 0.674 ----- 1.292 0.574 0.193 RESID 405 (S): 4.944 0.326 ----- 0.175 0.884 0.404 RESID 406 (C): -5.406 0.486 ----- -0.951 1.402 -0.033 RESID 407 (Y): -4.482 0.148 ----- -0.289 0.186 1.603 RESID 408 (K): -0.613 -0.336 ----- 2.408 -1.186 -0.320 RESID 409 (S): -4.955 0.210 ----- -2.691 2.616 -0.621 RESID 410 (K): 1.090 ----- ----- 2.454 0.010 -0.210 RESID 411 (E): -0.312 0.643 ----- 0.739 -0.710 0.118 RESID 412 (E): 1.467 0.067 ----- -1.364 -0.043 -1.208 RESID 413 (S): 0.436 ----- ----- -1.342 0.543 -0.804 RESID 414 (S): -4.486 -0.114 ----- 0.659 -0.320 -0.846 RESID 415 (G): 0.806 ----- ----- -0.793 ----- 0.189 RESID 416 (T): 4.868 ----- ----- ----- -0.417 0.588 RESID 417 (P): ----- 0.632 ----- 0.695 -0.294 ----- RESID 418 (A): 1.704 -0.044 ----- 0.466 -0.545 0.272 RESID 419 (H): -7.652 0.020 ----- -0.884 2.832 -0.837 RESID 420 (Q): -2.020 0.672 ----- 0.894 3.292 0.504 RESID 421 (M): 0.654 0.049 ----- 1.883 -1.945 0.834 RESID 422 (N): 2.479 0.309 ----- -0.017 1.788 -0.020 RESID 423 (L): 2.897 0.013 ----- 0.475 0.726 1.229 RESID 424 (R): 5.866 0.426 ----- 2.448 -0.517 0.238 RESID 425 (G): 6.045 ----- ----- 0.117 ----- 0.532 RESID 426 (C): 0.544 0.324 ----- 1.209 -0.552 0.398 RESID 427 (E): -2.524 0.394 ----- -0.964 0.939 -0.323 RESID 428 (V): 0.312 0.502 ----- -0.372 -0.861 0.177 RESID 429 (T): -0.573 ----- ----- -1.043 1.901 1.011 RESID 430 (P): ----- -0.043 ----- 0.280 1.050 ----- RESID 431 (D): -0.959 -0.122 ----- 0.345 -0.873 -0.227 RESID 432 (V): -0.113 -0.062 ----- 0.461 1.307 0.417 RESID 433 (N): -3.020 -0.155 ----- 0.072 0.597 0.677 RESID 434 (I): 3.030 -0.456 ----- 1.357 0.343 0.159 RESID 435 (S): -0.108 ----- ----- 0.621 -0.195 0.163 RESID 436 (G): 2.830 ----- ----- 0.356 ----- -0.348 RESID 437 (Q): 0.061 -0.320 ----- 0.037 1.054 0.228 RESID 438 (K): -0.268 -0.300 ----- -0.299 1.623 -0.043 RESID 439 (F): 1.489 0.066 ----- -2.286 0.456 -0.021 RESID 440 (N): -2.079 ----- ----- -0.238 -0.591 -0.495 RESID 441 (I): -2.745 -0.220 ----- 1.826 2.573 1.100 RESID 442 (K): -3.643 0.307 ----- 1.757 1.079 0.375 RESID 443 (L): -3.359 0.501 ----- 0.506 1.833 1.656 RESID 444 (L): -4.883 -0.027 ----- 0.817 -2.885 0.722 RESID 445 (I): 3.742 ----- ----- 0.013 -0.957 1.131 RESID 446 (P): ----- 0.054 ----- 1.725 0.425 ----- RESID 447 (V): 3.266 -0.046 ----- 0.649 0.805 -0.154 RESID 448 (A): 2.913 -0.160 ----- 0.812 -0.334 0.002 RESID 449 (E): -3.708 0.162 ----- -0.740 -0.645 -0.333 RESID 450 (G): 3.473 ----- ----- 0.967 ----- -0.137 RESID 451 (M): 1.359 0.034 ----- -0.759 -1.528 0.517 RESID 452 (N): 1.307 0.038 ----- -0.914 1.201 0.558 RESID 453 (E): 0.289 1.148 ----- -1.427 1.443 -0.016 RESID 454 (I): 2.606 0.345 ----- -0.065 -0.213 1.631 RESID 455 (W): 2.067 -0.196 ----- -1.711 1.553 1.175 RESID 456 (L): -2.432 0.212 ----- -0.455 0.341 1.644 RESID 457 (R): 4.115 -0.140 ----- 0.945 -0.905 1.304 RESID 458 (C): 4.450 -0.482 ----- 1.986 -0.325 0.154 RESID 459 (D): -1.647 -0.253 ----- 3.210 0.902 1.037 RESID 460 (N): -6.721 -0.433 ----- -0.170 1.209 0.176 RESID 461 (E): -0.271 ----- ----- 0.020 0.214 -0.072 RESID 462 (K): 0.356 0.567 ----- 0.515 0.431 -0.432 RESID 463 (Q): 3.086 0.501 ----- 0.164 4.003 0.341 RESID 464 (Y): -3.776 0.515 ----- -0.171 0.487 0.440 RESID 465 (A): 1.500 -0.287 ----- 1.141 0.385 0.236 RESID 466 (H): -6.029 -0.404 ----- 0.286 -1.024 -1.031 RESID 467 (W): 1.400 -0.830 ----- 1.410 -1.640 0.786 RESID 468 (M): 3.794 0.223 ----- -0.929 -0.186 1.142 RESID 469 (A): -0.335 -0.171 ----- 1.349 2.398 0.095 RESID 470 (A): -2.893 -0.333 ----- 0.576 -1.353 -0.433 RESID 471 (C): -1.367 -0.197 ----- 2.979 1.598 -0.598 RESID 472 (R): -0.906 -0.328 ----- 1.729 0.369 0.723 RESID 473 (L): -0.572 -0.272 ----- 2.232 -0.902 -0.624 RESID 474 (A): 3.297 0.571 ----- 0.563 1.859 -0.399 RESID 475 (S): 1.258 0.538 ----- 0.347 0.322 0.235 RESID 476 (K): -0.222 0.389 ----- -1.818 -0.100 -0.980 RESID 477 (G): 1.592 ----- ----- 0.799 ----- 0.653 RESID 478 (K): 0.873 0.003 ----- 0.268 0.063 0.641 RESID 479 (T): -8.494 0.469 ----- -1.885 2.385 -0.263 RESID 480 (M): -2.726 -0.431 ----- 2.098 2.966 0.431 RESID 481 (A): -3.412 0.133 ----- -1.635 -0.257 -0.661 RESID 482 (D): 5.818 ----- ----- ----- 5.101 -0.451 RESID 483 (S): ----- 0.014 ----- -0.126 -0.044 ----- RESID 484 (S): 1.393 -0.197 ----- 1.613 1.488 0.726 RESID 485 (Y): 1.852 -0.467 ----- 1.948 -0.277 -0.290 RESID 486 (N): -1.881 -0.465 ----- 0.370 -0.368 0.851 RESID 487 (L): -2.246 -0.146 ----- 0.312 -0.299 -0.795 RESID 488 (E): 2.135 0.162 ----- -0.659 -0.531 -0.082 RESID 489 (V): 2.723 -0.693 ----- 1.398 0.141 0.766 RESID 490 (Q): -2.381 -0.162 ----- 0.266 0.462 -0.381 RESID 491 (N): 2.712 -0.274 ----- 0.756 -0.320 0.811 RESID 492 (I): 1.490 ----- ----- 3.558 1.072 0.439 RESID 493 (L): -0.835 0.054 ----- 0.431 0.289 0.233 RESID 494 (S): -0.764 0.290 ----- -0.069 0.110 0.629 RESID 495 (F): 2.965 0.132 ----- -0.630 0.388 -0.410 RESID 496 (L): -0.292 -0.185 ----- -0.277 0.498 0.685 RESID 497 (K): -4.241 -0.159 ----- -0.791 0.146 -0.720 RESID 498 (M): 3.550 -0.426 ----- 1.259 -1.052 0.042 RESID 499 (Q): -2.440 0.195 ----- -2.999 ----- -0.864 DATA CS_STAT_INFO N RMS: 3.312 ppm Count: 128 Average Difference: -0.580 +/- 3.274 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 128 Average Difference: -0.025 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.329 ppm Count: 133 Average Difference: -0.225 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 127 Average Difference: -0.535 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 128 Average Difference: -0.175 +/- 0.641 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.328 -0.203 RESID 365 (H): CA 55.015 55.015 56.082 -1.067 RESID 365 (H): CB 31.929 31.929 26.675 5.254 RESID 366 (M): N 120.431 120.431 121.064 -0.633 RESID 366 (M): HA 4.345 4.345 4.354 -0.009 RESID 366 (M): CA 55.337 55.337 57.107 -1.770 RESID 366 (M): CB 32.668 32.668 32.327 0.341 RESID 366 (M): H 8.373 8.373 8.491 -0.118 RESID 367 (G): N 109.318 109.318 112.713 -3.395 RESID 367 (G): CA 45.457 45.457 45.051 0.406 RESID 367 (G): H 8.224 8.224 8.803 -0.579 RESID 368 (D): N 120.307 120.307 121.181 -0.874 RESID 368 (D): HA 4.600 4.600 4.659 -0.059 RESID 368 (D): CA 54.513 54.513 53.229 1.284 RESID 368 (D): CB 41.326 41.326 40.650 0.676 RESID 368 (D): H 8.199 8.199 7.996 0.203 RESID 369 (I): N 120.668 120.668 115.627 5.041 RESID 369 (I): HA 4.218 4.218 4.136 0.082 RESID 369 (I): CA 61.584 61.584 62.487 -0.903 RESID 369 (I): CB 38.768 38.768 38.154 0.614 RESID 369 (I): H 8.138 8.138 7.976 0.162 RESID 370 (T): N 117.564 117.564 115.084 2.480 RESID 370 (T): HA 4.322 4.322 4.445 -0.123 RESID 370 (T): CA 62.332 62.332 61.740 0.592 RESID 370 (T): CB 69.946 69.946 68.923 1.023 RESID 370 (T): H 8.230 8.230 7.983 0.247 RESID 371 (S): N 118.467 118.467 116.983 1.484 RESID 371 (S): HA 4.445 4.445 4.057 0.388 RESID 371 (S): CA 58.274 58.274 59.312 -1.038 RESID 371 (S): CB 63.996 63.996 62.414 1.582 RESID 371 (S): H 8.158 8.158 8.045 0.113 RESID 372 (I): N 123.959 123.959 118.743 5.216 RESID 372 (I): CA 58.716 58.716 64.198 -5.482 RESID 372 (I): CB 38.919 38.919 36.362 2.557 RESID 372 (I): H 8.112 8.112 8.784 -0.672 RESID 373 (P): HA 4.352 4.352 4.609 -0.257 RESID 373 (P): CA 63.181 63.181 61.487 1.694 RESID 373 (P): CB 31.707 31.707 30.215 1.492 RESID 374 (E): N 119.349 119.349 121.862 -2.513 RESID 374 (E): HA 4.787 4.787 4.640 0.147 RESID 374 (E): CA 55.317 55.317 55.243 0.074 RESID 374 (E): CB 33.591 33.591 30.969 2.622 RESID 374 (E): H 8.017 8.017 8.030 -0.013 RESID 375 (L): N 122.288 122.288 127.158 -4.870 RESID 375 (L): HA 4.478 4.478 4.480 -0.002 RESID 375 (L): CA 53.930 53.930 55.504 -1.574 RESID 375 (L): CB 44.656 44.656 43.116 1.540 RESID 375 (L): H 8.036 8.036 8.531 -0.495 RESID 376 (A): N 125.461 125.461 127.818 -2.357 RESID 376 (A): HA 5.246 5.246 4.620 0.626 RESID 376 (A): CA 51.745 51.745 51.805 -0.060 RESID 376 (A): CB 21.586 21.586 21.811 -0.225 RESID 376 (A): H 8.181 8.181 8.230 -0.049 RESID 377 (D): N 122.242 122.242 119.225 3.017 RESID 377 (D): HA 4.319 4.319 4.575 -0.256 RESID 377 (D): CA 53.752 53.752 53.642 0.110 RESID 377 (D): CB 46.639 46.639 43.459 3.180 RESID 377 (D): H 8.326 8.326 8.678 -0.352 RESID 378 (Y): N 118.961 118.961 118.128 0.833 RESID 378 (Y): HA 5.391 5.391 4.882 0.509 RESID 378 (Y): CA 59.581 59.581 57.637 1.944 RESID 378 (Y): CB 39.023 39.023 39.089 -0.066 RESID 378 (Y): H 8.869 8.869 8.231 0.638 RESID 379 (I): N 125.214 125.214 123.551 1.663 RESID 379 (I): HA 4.330 4.330 4.301 0.029 RESID 379 (I): CA 58.732 58.732 59.239 -0.507 RESID 379 (I): CB 40.976 40.976 41.688 -0.712 RESID 379 (I): H 8.608 8.608 8.431 0.177 RESID 380 (K): N 122.917 122.917 124.549 -1.632 RESID 380 (K): HA 5.112 5.112 4.795 0.317 RESID 380 (K): CA 55.836 55.836 55.282 0.554 RESID 380 (K): CB 35.025 35.025 34.972 0.053 RESID 380 (K): H 7.424 7.424 8.365 -0.941 RESID 381 (V): N 122.839 122.839 124.227 -1.388 RESID 381 (V): HA 5.263 5.263 4.666 0.597 RESID 381 (V): CA 61.516 61.516 59.749 1.766 RESID 381 (V): CB 35.148 35.148 36.108 -0.960 RESID 381 (V): H 9.223 9.223 8.610 0.613 RESID 382 (F): N 129.509 129.509 121.185 8.324 RESID 382 (F): HA 4.843 4.843 5.057 -0.214 RESID 382 (F): CA 55.505 55.505 54.113 1.392 RESID 382 (F): CB 42.862 42.862 39.204 3.658 RESID 382 (F): H 9.451 9.451 8.568 0.883 RESID 383 (K): N 126.417 126.417 126.598 -0.181 RESID 383 (K): CA 52.841 52.841 55.090 -2.248 RESID 383 (K): CB 33.219 33.219 32.697 0.522 RESID 383 (K): H 7.582 7.582 8.716 -1.134 RESID 384 (P): CA 63.697 63.697 62.339 1.358 RESID 384 (P): CB 31.969 31.969 32.465 -0.496 RESID 385 (K): N 118.026 118.026 119.175 -1.149 RESID 385 (K): HA 4.215 4.215 4.417 -0.202 RESID 385 (K): CA 56.345 56.345 56.015 0.330 RESID 385 (K): CB 33.033 33.033 33.521 -0.488 RESID 385 (K): H 8.138 8.138 7.586 0.552 RESID 386 (K): N 120.816 120.816 120.823 -0.007 RESID 386 (K): HA 4.186 4.186 4.132 0.054 RESID 386 (K): CA 56.862 56.862 58.346 -1.484 RESID 386 (K): CB 32.827 32.827 31.433 1.394 RESID 386 (K): H 7.727 7.727 8.455 -0.728 RESID 387 (L): N 121.214 121.214 120.564 0.650 RESID 387 (L): HA 4.168 4.168 4.022 0.146 RESID 387 (L): CA 56.508 56.508 56.712 -0.204 RESID 387 (L): CB 41.642 41.642 41.458 0.184 RESID 387 (L): H 8.241 8.241 8.018 0.223 RESID 388 (T): N 112.798 112.798 112.642 0.156 RESID 388 (T): HA 4.313 4.313 4.294 0.019 RESID 388 (T): CA 61.795 61.795 62.277 -0.482 RESID 388 (T): CB 69.875 69.875 68.706 1.169 RESID 388 (T): H 7.700 7.700 7.955 -0.255 RESID 389 (L): N 124.091 124.091 123.731 0.360 RESID 389 (L): HA 4.354 4.354 4.642 -0.288 RESID 389 (L): CA 55.533 55.533 54.400 1.133 RESID 389 (L): CB 42.298 42.298 42.697 -0.399 RESID 389 (L): H 8.260 8.260 7.683 0.577 RESID 390 (K): N 121.153 121.153 119.346 1.807 RESID 390 (K): HA 4.320 4.320 4.044 0.276 RESID 390 (K): CA 56.211 56.211 58.812 -2.601 RESID 390 (K): CB 33.675 33.675 32.250 1.425 RESID 390 (K): H 8.202 8.202 8.479 -0.277 RESID 391 (G): N 107.270 107.270 107.506 -0.236 RESID 391 (G): CA 44.875 44.875 46.336 -1.461 RESID 391 (G): H 7.876 7.876 8.204 -0.328 RESID 392 (Y): N 118.471 118.471 125.103 -6.632 RESID 392 (Y): HA 4.446 4.446 4.445 0.001 RESID 392 (Y): CA 59.047 59.047 59.779 -0.731 RESID 392 (Y): CB 39.825 39.825 37.304 2.521 RESID 392 (Y): H 8.183 8.183 8.558 -0.375 RESID 393 (K): N 122.833 122.833 126.613 -3.780 RESID 393 (K): HA 4.515 4.515 4.683 -0.168 RESID 393 (K): CA 55.174 55.174 54.429 0.745 RESID 393 (K): CB 35.720 35.720 36.328 -0.608 RESID 393 (K): H 8.731 8.731 8.477 0.254 RESID 394 (Q): N 124.759 124.759 123.427 1.332 RESID 394 (Q): HA 4.678 4.678 5.134 -0.456 RESID 394 (Q): CA 56.607 56.607 54.282 2.325 RESID 394 (Q): CB 31.048 31.048 30.698 0.350 RESID 394 (Q): H 8.776 8.776 8.580 0.196 RESID 395 (Y): N 125.112 125.112 121.697 3.415 RESID 395 (Y): HA 5.074 5.074 5.159 -0.085 RESID 395 (Y): CA 57.164 57.164 55.520 1.644 RESID 395 (Y): CB 42.672 42.672 40.995 1.677 RESID 395 (Y): H 8.774 8.774 7.657 1.117 RESID 396 (W): N 122.638 122.638 123.228 -0.590 RESID 396 (W): HA 4.682 4.682 5.377 -0.695 RESID 396 (W): CA 57.218 57.218 53.184 4.034 RESID 396 (W): CB 29.504 29.504 29.971 -0.467 RESID 396 (W): H 8.975 8.975 8.022 0.953 RESID 397 (C): N 127.146 127.146 119.290 7.856 RESID 397 (C): CA 57.367 57.367 57.520 -0.153 RESID 397 (C): CB 31.706 31.706 30.951 0.755 RESID 397 (C): H 8.804 8.804 8.996 -0.192 RESID 398 (T): N 110.578 110.578 115.223 -4.645 RESID 398 (T): HA 5.358 5.358 4.840 0.518 RESID 398 (T): CA 58.704 58.704 61.406 -2.702 RESID 398 (T): CB 71.833 71.833 70.684 1.149 RESID 398 (T): H 9.090 9.090 8.310 0.780 RESID 399 (F): N 127.322 127.322 130.140 -2.818 RESID 399 (F): HA 4.953 4.953 4.668 0.285 RESID 399 (F): CA 56.246 56.246 57.590 -1.345 RESID 399 (F): CB 42.185 42.185 41.395 0.791 RESID 399 (F): H 8.846 8.846 8.223 0.623 RESID 400 (K): N 125.391 125.391 126.565 -1.174 RESID 400 (K): HA 4.527 4.527 4.837 -0.310 RESID 400 (K): CA 55.977 55.977 54.256 1.721 RESID 400 (K): CB 35.915 35.915 36.025 -0.110 RESID 400 (K): H 8.252 8.252 7.730 0.522 RESID 401 (D): N 125.083 125.083 122.379 2.704 RESID 401 (D): HA 4.078 4.078 4.237 -0.159 RESID 401 (D): CA 57.483 57.483 57.535 -0.052 RESID 401 (D): CB 39.521 39.521 39.816 -0.295 RESID 401 (D): H 9.408 9.408 8.985 0.423 RESID 402 (T): N 112.024 112.024 115.463 -3.439 RESID 402 (T): HA 4.767 4.767 4.592 0.175 RESID 402 (T): CA 60.811 60.811 61.314 -0.503 RESID 402 (T): CB 68.823 68.823 69.538 -0.715 RESID 402 (T): H 8.224 8.224 8.131 0.093 RESID 403 (S): N 116.142 116.142 114.484 1.658 RESID 403 (S): HA 5.428 5.428 4.675 0.753 RESID 403 (S): CA 58.297 58.297 56.942 1.355 RESID 403 (S): CB 66.409 66.409 66.623 -0.214 RESID 403 (S): H 8.197 8.197 7.895 0.302 RESID 404 (I): N 122.292 122.292 121.066 1.226 RESID 404 (I): HA 4.929 4.929 4.543 0.386 RESID 404 (I): CA 59.804 59.804 58.772 1.032 RESID 404 (I): CB 41.420 41.420 40.986 0.433 RESID 404 (I): H 8.411 8.411 8.159 0.252 RESID 405 (S): N 122.244 122.244 117.513 4.731 RESID 405 (S): HA 4.966 4.966 4.804 0.162 RESID 405 (S): CA 57.735 57.735 57.085 0.650 RESID 405 (S): CB 65.388 65.388 64.808 0.580 RESID 405 (S): H 8.752 8.752 8.230 0.522 RESID 406 (C): N 120.004 120.004 125.707 -5.703 RESID 406 (C): HA 4.967 4.967 4.863 0.104 RESID 406 (C): CA 57.058 57.058 58.038 -0.980 RESID 406 (C): CB 29.440 29.440 27.893 1.547 RESID 406 (C): H 8.470 8.470 8.160 0.310 RESID 407 (Y): N 122.704 122.704 129.139 -6.435 RESID 407 (Y): HA 5.023 5.023 4.885 0.138 RESID 407 (Y): CA 56.983 56.983 57.734 -0.751 RESID 407 (Y): CB 41.574 41.574 42.790 -1.216 RESID 407 (Y): H 10.013 10.013 8.261 1.752 RESID 408 (K): N 121.897 121.897 121.823 0.074 RESID 408 (K): HA 4.346 4.346 4.580 -0.234 RESID 408 (K): CA 60.019 60.019 57.694 2.325 RESID 408 (K): CB 32.712 32.712 33.669 -0.957 RESID 408 (K): H 9.734 9.734 9.031 0.703 RESID 409 (S): N 106.720 106.720 112.402 -5.682 RESID 409 (S): HA 4.776 4.776 4.784 -0.008 RESID 409 (S): CA 57.180 57.180 57.787 -0.607 RESID 409 (S): CB 65.870 65.870 65.451 0.419 RESID 409 (S): H 7.518 7.518 7.998 -0.480 RESID 410 (K): N 122.302 122.302 123.166 -0.864 RESID 410 (K): CA 59.234 59.234 58.331 0.903 RESID 410 (K): CB 32.299 32.299 31.907 0.392 RESID 410 (K): H 8.195 8.195 9.193 -0.998 RESID 411 (E): N 118.983 118.983 119.819 -0.836 RESID 411 (E): HA 4.782 4.782 4.141 0.641 RESID 411 (E): CA 59.535 59.535 58.694 0.841 RESID 411 (E): CB 28.688 28.688 29.358 -0.670 RESID 411 (E): H 8.752 8.752 8.560 0.192 RESID 412 (E): N 118.384 118.384 119.010 -0.626 RESID 412 (E): HA 4.493 4.493 4.544 -0.051 RESID 412 (E): CA 55.789 55.789 55.619 0.170 RESID 412 (E): CB 30.005 30.005 29.000 1.005 RESID 412 (E): H 7.234 7.234 8.053 -0.819 RESID 413 (S): N 114.767 114.767 117.277 -2.510 RESID 413 (S): CA 59.764 59.764 61.150 -1.385 RESID 413 (S): CB 62.965 62.965 63.228 -0.263 RESID 413 (S): H 7.382 7.382 7.820 -0.438 RESID 414 (S): N 114.496 114.496 114.517 -0.021 RESID 414 (S): HA 4.560 4.560 4.627 -0.067 RESID 414 (S): CA 58.574 58.574 57.949 0.625 RESID 414 (S): CB 63.829 63.829 63.496 0.333 RESID 414 (S): H 7.682 7.682 8.214 -0.532 RESID 415 (G): N 111.107 111.107 110.030 1.077 RESID 415 (G): CA 44.233 44.233 44.992 -0.759 RESID 415 (G): H 7.918 7.918 8.058 -0.140 RESID 416 (T): N 120.214 120.214 117.154 3.060 RESID 416 (T): CB 70.035 70.035 70.046 -0.011 RESID 416 (T): H 8.622 8.622 8.219 0.403 RESID 417 (P): HA 4.475 4.475 3.981 0.494 RESID 417 (P): CA 63.045 63.045 63.017 0.028 RESID 417 (P): CB 31.578 31.578 31.687 -0.109 RESID 418 (A): N 125.591 125.591 128.313 -2.722 RESID 418 (A): HA 3.956 3.956 4.037 -0.081 RESID 418 (A): CA 54.535 54.535 53.770 0.765 RESID 418 (A): CB 18.907 18.907 19.237 -0.330 RESID 418 (A): H 8.288 8.288 8.381 -0.093 RESID 419 (H): N 108.119 108.119 114.853 -6.734 RESID 419 (H): HA 4.622 4.622 4.692 -0.070 RESID 419 (H): CA 54.580 54.580 54.731 -0.151 RESID 419 (H): CB 34.219 34.219 32.581 1.638 RESID 419 (H): H 7.072 7.072 7.975 -0.903 RESID 420 (Q): N 123.083 123.083 122.034 1.049 RESID 420 (Q): HA 5.155 5.155 4.723 0.432 RESID 420 (Q): CA 55.504 55.504 55.523 -0.019 RESID 420 (Q): CB 32.490 32.490 30.362 2.128 RESID 420 (Q): H 8.669 8.669 8.572 0.097 RESID 421 (M): N 122.330 122.330 121.556 0.774 RESID 421 (M): HA 4.621 4.621 4.809 -0.188 RESID 421 (M): CA 54.892 54.892 53.624 1.268 RESID 421 (M): CB 35.650 35.650 36.124 -0.474 RESID 421 (M): H 8.995 8.995 8.189 0.806 RESID 422 (N): N 123.220 123.220 118.691 4.529 RESID 422 (N): HA 4.948 4.948 4.953 -0.005 RESID 422 (N): CA 52.631 52.631 52.683 -0.052 RESID 422 (N): CB 38.739 38.739 39.087 -0.348 RESID 422 (N): H 8.728 8.728 8.503 0.225 RESID 423 (L): N 126.072 126.072 118.397 7.675 RESID 423 (L): HA 4.116 4.116 4.430 -0.314 RESID 423 (L): CA 56.613 56.613 54.004 2.610 RESID 423 (L): CB 42.457 42.457 41.353 1.104 RESID 423 (L): H 8.942 8.942 8.622 0.320 RESID 424 (R): N 121.977 121.977 121.018 0.959 RESID 424 (R): HA 4.372 4.372 4.129 0.243 RESID 424 (R): CA 59.034 59.034 57.433 1.601 RESID 424 (R): CB 29.610 29.610 30.184 -0.574 RESID 424 (R): H 8.000 8.000 7.626 0.374 RESID 425 (G): N 114.852 114.852 114.143 0.709 RESID 425 (G): CA 45.810 45.810 45.323 0.487 RESID 425 (G): H 9.033 9.033 8.795 0.238 RESID 426 (C): N 117.102 117.102 118.023 -0.921 RESID 426 (C): HA 4.899 4.899 4.466 0.433 RESID 426 (C): CA 57.760 57.760 56.391 1.369 RESID 426 (C): CB 28.824 28.824 28.477 0.347 RESID 426 (C): H 8.248 8.248 7.717 0.531 RESID 427 (E): N 119.501 119.501 121.992 -2.491 RESID 427 (E): HA 4.777 4.777 4.364 0.413 RESID 427 (E): CA 55.391 55.391 55.535 -0.144 RESID 427 (E): CB 31.938 31.938 30.348 1.590 RESID 427 (E): H 8.449 8.449 8.795 -0.346 RESID 428 (V): N 125.286 125.286 126.948 -1.662 RESID 428 (V): HA 4.890 4.890 4.238 0.652 RESID 428 (V): CA 60.752 60.752 61.452 -0.700 RESID 428 (V): CB 33.975 33.975 32.692 1.283 RESID 428 (V): H 8.624 8.624 8.356 0.268 RESID 429 (T): N 124.132 124.132 124.141 -0.009 RESID 429 (T): CA 59.338 59.338 60.139 -0.801 RESID 429 (T): CB 72.021 72.021 69.955 2.066 RESID 429 (T): H 9.247 9.247 8.129 1.118 RESID 430 (P): HA 4.649 4.649 4.715 -0.066 RESID 430 (P): CA 62.738 62.738 62.483 0.255 RESID 430 (P): CB 33.568 33.568 32.867 0.701 RESID 431 (D): N 122.066 122.066 122.352 -0.286 RESID 431 (D): HA 4.647 4.647 4.856 -0.209 RESID 431 (D): CA 54.669 54.669 54.701 -0.032 RESID 431 (D): CB 42.105 42.105 43.955 -1.850 RESID 431 (D): H 8.250 8.250 8.598 -0.348 RESID 432 (V): N 121.874 121.874 123.540 -1.666 RESID 432 (V): HA 4.499 4.499 4.737 -0.238 RESID 432 (V): CA 60.088 60.088 60.341 -0.253 RESID 432 (V): CB 35.032 35.032 35.349 -0.317 RESID 432 (V): H 8.305 8.305 8.363 -0.058 RESID 433 (N): N 124.366 124.366 127.248 -2.882 RESID 433 (N): HA 4.682 4.682 5.015 -0.333 RESID 433 (N): CA 52.761 52.761 52.097 0.664 RESID 433 (N): CB 40.279 40.279 38.748 1.532 RESID 433 (N): H 8.637 8.637 8.470 0.167 RESID 434 (I): N 126.786 126.786 125.083 1.703 RESID 434 (I): HA 3.371 3.371 3.582 -0.211 RESID 434 (I): CA 64.518 64.518 64.454 0.064 RESID 434 (I): CB 37.175 37.175 37.878 -0.703 RESID 434 (I): H 8.943 8.943 8.673 0.270 RESID 435 (S): N 118.305 118.305 115.425 2.880 RESID 435 (S): CA 61.633 61.633 60.814 0.819 RESID 435 (S): CB 62.435 62.435 63.179 -0.744 RESID 435 (S): H 8.578 8.578 8.500 0.078 RESID 436 (G): N 107.443 107.443 105.349 2.094 RESID 436 (G): CA 44.861 44.861 44.809 0.052 RESID 436 (G): H 7.620 7.620 7.772 -0.152 RESID 437 (Q): N 116.895 116.895 117.329 -0.434 RESID 437 (Q): HA 3.290 3.290 3.367 -0.077 RESID 437 (Q): CA 56.701 56.701 56.233 0.468 RESID 437 (Q): CB 26.745 26.745 25.590 1.155 RESID 437 (Q): H 7.798 7.798 7.916 -0.118 RESID 438 (K): N 119.308 119.308 119.672 -0.364 RESID 438 (K): HA 4.142 4.142 4.129 0.013 RESID 438 (K): CA 55.043 55.043 54.935 0.108 RESID 438 (K): CB 33.945 33.945 31.622 2.323 RESID 438 (K): H 7.522 7.522 7.036 0.486 RESID 439 (F): N 125.905 125.905 122.197 3.708 RESID 439 (F): HA 4.211 4.211 4.034 0.177 RESID 439 (F): CA 55.639 55.639 56.657 -1.018 RESID 439 (F): CB 38.929 38.929 36.770 2.159 RESID 439 (F): H 8.461 8.461 7.026 1.435 RESID 440 (N): N 120.787 120.787 121.489 -0.702 RESID 440 (N): CA 51.913 51.913 51.893 0.020 RESID 440 (N): CB 40.803 40.803 41.797 -0.994 RESID 440 (N): H 7.638 7.638 8.085 -0.447 RESID 441 (I): N 123.421 123.421 120.777 2.644 RESID 441 (I): HA 4.171 4.171 4.696 -0.525 RESID 441 (I): CA 61.567 61.567 58.889 2.678 RESID 441 (I): CB 41.487 41.487 39.004 2.483 RESID 441 (I): H 9.550 9.550 8.683 0.867 RESID 442 (K): N 126.267 126.267 126.896 -0.629 RESID 442 (K): HA 4.462 4.462 4.144 0.318 RESID 442 (K): CA 56.383 56.383 54.283 2.100 RESID 442 (K): CB 32.987 32.987 32.248 0.739 RESID 442 (K): H 8.703 8.703 8.596 0.107 RESID 443 (L): N 125.194 125.194 127.654 -2.460 RESID 443 (L): HA 5.272 5.272 4.639 0.633 RESID 443 (L): CA 53.349 53.349 53.520 -0.171 RESID 443 (L): CB 44.704 44.704 42.517 2.187 RESID 443 (L): H 9.223 9.223 7.778 1.445 RESID 444 (L): N 122.753 122.753 127.127 -4.374 RESID 444 (L): HA 5.014 5.014 5.342 -0.328 RESID 444 (L): CA 53.918 53.918 53.271 0.647 RESID 444 (L): CB 43.624 43.624 46.607 -2.983 RESID 444 (L): H 8.420 8.420 8.038 0.382 RESID 445 (I): N 125.584 125.584 121.864 3.720 RESID 445 (I): CA 58.285 58.285 58.278 0.007 RESID 445 (I): CB 41.036 41.036 41.989 -0.953 RESID 445 (I): H 9.010 9.010 7.914 1.096 RESID 446 (P): HA 4.919 4.919 4.727 0.192 RESID 446 (P): CA 64.033 64.033 62.455 1.578 RESID 446 (P): CB 31.947 31.947 31.663 0.284 RESID 447 (V): N 119.780 119.780 119.351 0.429 RESID 447 (V): HA 4.503 4.503 4.526 -0.023 RESID 447 (V): CA 60.342 60.342 59.797 0.545 RESID 447 (V): CB 35.266 35.266 34.482 0.784 RESID 447 (V): H 8.304 8.304 7.719 0.585 RESID 448 (A): N 125.178 125.178 121.879 3.299 RESID 448 (A): HA 3.975 3.975 4.169 -0.194 RESID 448 (A): CA 55.561 55.561 54.574 0.987 RESID 448 (A): CB 17.988 17.988 18.341 -0.353 RESID 448 (A): H 8.526 8.526 8.465 0.061 RESID 449 (E): N 114.625 114.625 117.597 -2.972 RESID 449 (E): HA 4.290 4.290 4.131 0.159 RESID 449 (E): CA 56.731 56.731 57.471 -0.740 RESID 449 (E): CB 29.260 29.260 29.820 -0.560 RESID 449 (E): H 8.402 8.402 8.582 -0.180 RESID 450 (G): N 109.432 109.432 106.522 2.910 RESID 450 (G): CA 45.837 45.837 44.752 1.085 RESID 450 (G): H 7.711 7.711 7.435 0.276 RESID 451 (M): N 121.382 121.382 120.571 0.811 RESID 451 (M): HA 5.076 5.076 4.773 0.303 RESID 451 (M): CA 53.860 53.860 55.028 -1.168 RESID 451 (M): CB 35.942 35.942 37.405 -1.463 RESID 451 (M): H 8.355 8.355 7.905 0.450 RESID 452 (N): N 123.538 123.538 123.725 -0.187 RESID 452 (N): HA 4.953 4.953 4.946 0.007 RESID 452 (N): CA 51.748 51.748 52.495 -0.747 RESID 452 (N): CB 40.642 40.642 38.962 1.680 RESID 452 (N): H 9.338 9.338 8.839 0.499 RESID 453 (E): N 125.978 125.978 123.619 2.359 RESID 453 (E): HA 5.344 5.344 4.212 1.132 RESID 453 (E): CA 55.273 55.273 56.365 -1.092 RESID 453 (E): CB 31.743 31.743 30.046 1.697 RESID 453 (E): H 8.168 8.168 8.075 0.093 RESID 454 (I): N 126.776 126.776 125.793 0.983 RESID 454 (I): HA 4.566 4.566 4.310 0.256 RESID 454 (I): CA 60.048 60.048 59.972 0.076 RESID 454 (I): CB 42.262 42.262 40.720 1.542 RESID 454 (I): H 9.000 9.000 7.979 1.021 RESID 455 (W): N 125.987 125.987 126.136 -0.149 RESID 455 (W): HA 4.592 4.592 4.959 -0.367 RESID 455 (W): CA 53.790 53.790 55.624 -1.834 RESID 455 (W): CB 31.386 31.386 30.508 0.878 RESID 455 (W): H 9.278 9.278 8.383 0.895 RESID 456 (L): N 120.912 120.912 123.843 -2.931 RESID 456 (L): HA 5.362 5.362 4.570 0.792 RESID 456 (L): CA 53.216 53.216 53.950 -0.734 RESID 456 (L): CB 43.594 43.594 42.694 0.900 RESID 456 (L): H 9.534 9.534 7.993 1.541 RESID 457 (R): N 123.669 123.669 121.804 1.865 RESID 457 (R): HA 5.271 5.271 4.546 0.725 RESID 457 (R): CA 55.417 55.417 56.090 -0.673 RESID 457 (R): CB 33.262 33.262 32.443 0.819 RESID 457 (R): H 9.439 9.439 8.609 0.830 RESID 458 (C): N 125.273 125.273 121.067 4.206 RESID 458 (C): HA 4.698 4.698 5.002 -0.304 RESID 458 (C): CA 58.792 58.792 59.232 -0.440 RESID 458 (C): CB 30.403 30.403 28.890 1.512 RESID 458 (C): H 8.652 8.652 8.549 0.103 RESID 459 (D): N 119.661 119.661 120.779 -1.118 RESID 459 (D): HA 4.740 4.740 4.738 0.002 RESID 459 (D): CA 56.228 56.228 54.505 1.723 RESID 459 (D): CB 43.585 43.585 41.735 1.850 RESID 459 (D): H 9.116 9.116 9.039 0.077 RESID 460 (N): N 109.173 109.173 114.532 -5.359 RESID 460 (N): HA 4.372 4.372 4.608 -0.236 RESID 460 (N): CA 52.014 52.014 52.435 -0.422 RESID 460 (N): CB 40.811 40.811 39.688 1.123 RESID 460 (N): H 7.054 7.054 7.427 -0.373 RESID 461 (E): N 119.220 119.220 119.548 -0.328 RESID 461 (E): CA 60.044 60.044 59.305 0.739 RESID 461 (E): CB 29.768 29.768 29.313 0.455 RESID 461 (E): H 8.937 8.937 8.575 0.362 RESID 462 (K): N 120.647 120.647 118.049 2.598 RESID 462 (K): HA 4.645 4.645 3.926 0.719 RESID 462 (K): CA 60.536 60.536 59.509 1.027 RESID 462 (K): CB 32.228 32.228 31.657 0.572 RESID 462 (K): H 8.033 8.033 8.247 -0.214 RESID 463 (Q): N 121.938 121.938 118.930 3.008 RESID 463 (Q): HA 4.400 4.400 3.963 0.437 RESID 463 (Q): CA 59.395 59.395 58.963 0.432 RESID 463 (Q): CB 32.214 32.214 28.510 3.704 RESID 463 (Q): H 8.372 8.372 7.475 0.897 RESID 464 (Y): N 117.422 117.422 120.155 -2.733 RESID 464 (Y): HA 4.616 4.616 4.103 0.513 RESID 464 (Y): CA 61.677 61.677 60.755 0.922 RESID 464 (Y): CB 38.859 38.859 37.921 0.938 RESID 464 (Y): H 8.221 8.221 7.608 0.613 RESID 465 (A): N 120.655 120.655 118.940 1.715 RESID 465 (A): HA 3.715 3.715 3.929 -0.214 RESID 465 (A): CA 55.913 55.913 54.834 1.079 RESID 465 (A): CB 18.802 18.802 18.696 0.106 RESID 465 (A): H 8.637 8.637 7.629 1.008 RESID 466 (H): N 112.871 112.871 115.496 -2.625 RESID 466 (H): HA 4.141 4.141 4.579 -0.438 RESID 466 (H): CA 60.627 60.627 58.478 2.149 RESID 466 (H): CB 28.858 28.858 30.629 -1.771 RESID 466 (H): H 7.852 7.852 7.982 -0.130 RESID 467 (W): N 121.317 121.317 120.186 1.131 RESID 467 (W): HA 3.695 3.695 4.406 -0.711 RESID 467 (W): CA 62.342 62.342 61.863 0.479 RESID 467 (W): CB 27.505 27.505 29.288 -1.783 RESID 467 (W): H 8.668 8.668 8.009 0.659 RESID 468 (M): N 122.346 122.346 118.726 3.620 RESID 468 (M): HA 4.086 4.086 3.848 0.238 RESID 468 (M): CA 58.743 58.743 59.054 -0.312 RESID 468 (M): CB 31.402 31.402 31.592 -0.190 RESID 468 (M): H 9.790 9.790 7.865 1.925 RESID 469 (A): N 119.758 119.758 121.258 -1.500 RESID 469 (A): HA 3.705 3.705 4.089 -0.384 RESID 469 (A): CA 56.129 56.129 54.619 1.510 RESID 469 (A): CB 20.405 20.405 18.314 2.091 RESID 469 (A): H 7.702 7.702 7.726 -0.024 RESID 470 (A): N 119.233 119.233 121.747 -2.514 RESID 470 (A): HA 3.546 3.546 3.901 -0.355 RESID 470 (A): CA 55.821 55.821 54.969 0.851 RESID 470 (A): CB 16.732 16.732 17.983 -1.251 RESID 470 (A): H 7.156 7.156 7.931 -0.775 RESID 471 (C): N 116.736 116.736 117.860 -1.124 RESID 471 (C): HA 4.057 4.057 4.059 -0.002 RESID 471 (C): CA 64.571 64.571 63.051 1.520 RESID 471 (C): CB 27.393 27.393 27.192 0.201 RESID 471 (C): H 8.256 8.256 8.747 -0.491 RESID 472 (R): N 118.644 118.644 120.154 -1.510 RESID 472 (R): HA 3.734 3.734 4.007 -0.273 RESID 472 (R): CA 60.204 60.204 58.901 1.303 RESID 472 (R): CB 30.317 30.317 29.946 0.371 RESID 472 (R): H 8.403 8.403 7.669 0.734 RESID 473 (L): N 121.877 121.877 118.822 3.055 RESID 473 (L): HA 3.800 3.800 4.167 -0.367 RESID 473 (L): CA 59.855 59.855 58.099 1.756 RESID 473 (L): CB 40.420 40.420 40.982 -0.562 RESID 473 (L): H 7.916 7.916 7.869 0.047 RESID 474 (A): N 122.765 122.765 121.608 1.157 RESID 474 (A): HA 4.480 4.480 3.821 0.659 RESID 474 (A): CA 55.261 55.261 54.563 0.698 RESID 474 (A): CB 19.875 19.875 17.572 2.304 RESID 474 (A): H 8.393 8.393 8.817 -0.424 RESID 475 (S): N 113.613 113.613 112.249 1.364 RESID 475 (S): HA 4.782 4.782 4.318 0.464 RESID 475 (S): CA 61.090 61.090 59.555 1.535 RESID 475 (S): CB 63.612 63.612 63.191 0.421 RESID 475 (S): H 8.150 8.150 7.720 0.430 RESID 476 (K): N 118.734 118.734 118.205 0.529 RESID 476 (K): HA 4.553 4.553 4.186 0.367 RESID 476 (K): CA 55.144 55.144 56.744 -1.600 RESID 476 (K): CB 32.591 32.591 32.304 0.287 RESID 476 (K): H 7.239 7.239 8.034 -0.795 RESID 477 (G): N 107.818 107.818 106.396 1.422 RESID 477 (G): CA 45.986 45.986 45.333 0.653 RESID 477 (G): H 8.401 8.401 7.746 0.655 RESID 478 (K): N 120.938 120.938 120.427 0.511 RESID 478 (K): HA 4.573 4.573 4.610 -0.037 RESID 478 (K): CA 54.847 54.847 54.417 0.430 RESID 478 (K): CB 35.321 35.321 35.162 0.159 RESID 478 (K): H 8.142 8.142 7.423 0.719 RESID 479 (T): N 108.076 108.076 116.127 -8.051 RESID 479 (T): HA 4.671 4.671 4.219 0.452 RESID 479 (T): CA 59.191 59.191 60.615 -1.424 RESID 479 (T): CB 72.228 72.228 69.215 3.013 RESID 479 (T): H 7.926 7.926 8.176 -0.250 RESID 480 (M): N 116.403 116.403 118.244 -1.841 RESID 480 (M): HA 3.352 3.352 3.871 -0.519 RESID 480 (M): CA 57.947 57.947 55.548 2.398 RESID 480 (M): CB 33.920 33.920 31.555 2.365 RESID 480 (M): H 8.899 8.899 8.389 0.510 RESID 481 (A): N 117.786 117.786 120.999 -3.213 RESID 481 (A): HA 4.084 4.084 3.969 0.115 RESID 481 (A): CA 52.595 52.595 54.103 -1.508 RESID 481 (A): CB 19.062 19.062 19.062 0.000 RESID 481 (A): H 7.645 7.645 8.087 -0.442 RESID 482 (D): N 120.348 120.348 116.818 3.530 RESID 482 (D): CB 44.616 44.616 39.322 5.293 RESID 482 (D): H 7.887 7.887 8.258 -0.371 RESID 483 (S): HA 4.223 4.223 4.108 0.115 RESID 483 (S): CA 61.455 61.455 62.445 -0.990 RESID 483 (S): CB 62.996 62.996 62.968 0.028 RESID 484 (S): N 116.845 116.845 115.115 1.730 RESID 484 (S): HA 4.321 4.321 4.284 0.037 RESID 484 (S): CA 60.584 60.584 60.265 0.319 RESID 484 (S): CB 64.314 64.314 62.805 1.509 RESID 484 (S): H 8.875 8.875 8.374 0.501 RESID 485 (Y): N 124.153 124.153 122.033 2.120 RESID 485 (Y): HA 3.880 3.880 4.004 -0.124 RESID 485 (Y): CA 63.314 63.314 61.213 2.101 RESID 485 (Y): CB 37.741 37.741 38.120 -0.379 RESID 485 (Y): H 8.018 8.018 8.338 -0.320 RESID 486 (N): N 115.339 115.339 116.954 -1.615 RESID 486 (N): HA 3.941 3.941 4.027 -0.086 RESID 486 (N): CA 56.706 56.706 56.104 0.602 RESID 486 (N): CB 38.056 38.056 38.157 -0.101 RESID 486 (N): H 8.665 8.665 7.951 0.714 RESID 487 (L): N 119.454 119.454 118.328 1.126 RESID 487 (L): HA 3.938 3.938 4.003 -0.065 RESID 487 (L): CA 57.670 57.670 57.941 -0.271 RESID 487 (L): CB 41.568 41.568 41.296 0.272 RESID 487 (L): H 7.105 7.105 7.785 -0.680 RESID 488 (E): N 121.189 121.189 118.435 2.754 RESID 488 (E): HA 4.030 4.030 3.952 0.078 RESID 488 (E): CA 59.035 59.035 58.999 0.035 RESID 488 (E): CB 29.085 29.085 29.694 -0.609 RESID 488 (E): H 8.053 8.053 7.474 0.579 RESID 489 (V): N 119.073 119.073 116.579 2.494 RESID 489 (V): HA 3.018 3.018 3.606 -0.588 RESID 489 (V): CA 67.322 67.322 65.950 1.372 RESID 489 (V): CB 31.659 31.659 31.279 0.380 RESID 489 (V): H 7.769 7.769 7.194 0.575 RESID 490 (Q): N 116.214 116.214 117.491 -1.277 RESID 490 (Q): HA 3.832 3.832 4.108 -0.276 RESID 490 (Q): CA 58.756 58.756 58.142 0.614 RESID 490 (Q): CB 28.112 28.112 27.855 0.257 RESID 490 (Q): H 7.542 7.542 8.388 -0.846 RESID 491 (N): N 120.003 120.003 119.354 0.649 RESID 491 (N): HA 4.419 4.419 4.661 -0.242 RESID 491 (N): CA 56.160 56.160 55.682 0.478 RESID 491 (N): CB 38.060 38.060 38.534 -0.474 RESID 491 (N): H 8.582 8.582 7.945 0.637 RESID 492 (I): N 122.365 122.365 119.873 2.492 RESID 492 (I): CA 65.753 65.753 65.155 0.598 RESID 492 (I): CB 38.146 38.146 37.645 0.501 RESID 492 (I): H 8.186 8.186 7.406 0.780 RESID 493 (L): N 119.597 119.597 119.967 -0.370 RESID 493 (L): HA 4.005 4.005 4.009 -0.004 RESID 493 (L): CA 58.859 58.859 58.285 0.574 RESID 493 (L): CB 41.536 41.536 40.454 1.082 RESID 493 (L): H 8.224 8.224 7.906 0.318 RESID 494 (S): N 114.884 114.884 112.872 2.012 RESID 494 (S): HA 4.430 4.430 4.250 0.180 RESID 494 (S): CA 62.072 62.072 60.987 1.085 RESID 494 (S): CB 62.703 62.703 63.123 -0.420 RESID 494 (S): H 8.464 8.464 7.622 0.842 RESID 495 (F): N 123.047 123.047 120.468 2.579 RESID 495 (F): HA 4.377 4.377 4.395 -0.018 RESID 495 (F): CA 60.913 60.913 61.501 -0.588 RESID 495 (F): CB 39.050 39.050 39.848 -0.798 RESID 495 (F): H 7.915 7.915 7.929 -0.014 RESID 496 (L): N 119.311 119.311 117.822 1.489 RESID 496 (L): HA 3.905 3.905 4.242 -0.337 RESID 496 (L): CA 57.601 57.601 57.753 -0.152 RESID 496 (L): CB 41.901 41.901 41.289 0.612 RESID 496 (L): H 8.386 8.386 8.645 -0.259 RESID 497 (K): N 117.550 117.550 118.362 -0.812 RESID 497 (K): HA 3.940 3.940 4.266 -0.326 RESID 497 (K): CA 58.275 58.275 57.721 0.554 RESID 497 (K): CB 32.494 32.494 33.163 -0.670 RESID 497 (K): H 7.670 7.670 7.656 0.014 RESID 498 (M): N 116.106 116.106 114.374 1.732 RESID 498 (M): HA 4.354 4.354 4.622 -0.268 RESID 498 (M): CA 55.994 55.994 55.480 0.514 RESID 498 (M): CB 32.772 32.772 33.407 -0.635 RESID 498 (M): H 7.421 7.421 7.820 -0.399 RESID 499 (Q): N 118.651 118.651 121.178 -2.527 RESID 499 (Q): HA 4.184 4.184 4.001 0.183 RESID 499 (Q): CA 55.308 55.308 58.240 -2.932 RESID 499 (Q): H 7.617 7.617 7.988 -0.371 N HA C CA CB H RESID 366 (M): -0.633 -0.009 ----- -1.770 0.341 -0.118 RESID 367 (G): -3.395 ----- ----- 0.406 ----- -0.579 RESID 368 (D): -0.874 -0.059 ----- 1.284 0.676 0.203 RESID 369 (I): 5.041 0.082 ----- -0.903 0.614 0.162 RESID 370 (T): 2.480 -0.123 ----- 0.592 1.023 0.247 RESID 371 (S): 1.484 0.388 ----- -1.038 1.582 0.113 RESID 372 (I): 5.216 ----- ----- -5.482 2.557 -0.672 RESID 373 (P): ----- -0.257 ----- 1.694 1.492 ----- RESID 374 (E): -2.513 0.147 ----- 0.074 2.622 -0.013 RESID 375 (L): -4.870 -0.002 ----- -1.574 1.540 -0.495 RESID 376 (A): -2.357 0.626 ----- -0.060 -0.225 -0.049 RESID 377 (D): 3.017 -0.256 ----- 0.110 3.180 -0.352 RESID 378 (Y): 0.833 0.509 ----- 1.944 -0.066 0.638 RESID 379 (I): 1.663 0.029 ----- -0.507 -0.712 0.177 RESID 380 (K): -1.632 0.317 ----- 0.554 0.053 -0.941 RESID 381 (V): -1.388 0.597 ----- 1.766 -0.960 0.613 RESID 382 (F): 8.324 -0.214 ----- 1.392 3.658 0.883 RESID 383 (K): -0.181 ----- ----- -2.248 0.522 -1.134 RESID 384 (P): ----- ----- ----- 1.358 -0.496 ----- RESID 385 (K): -1.149 -0.202 ----- 0.330 -0.488 0.552 RESID 386 (K): -0.007 0.054 ----- -1.484 1.394 -0.728 RESID 387 (L): 0.650 0.146 ----- -0.204 0.184 0.223 RESID 388 (T): 0.156 0.019 ----- -0.482 1.169 -0.255 RESID 389 (L): 0.360 -0.288 ----- 1.133 -0.399 0.577 RESID 390 (K): 1.807 0.276 ----- -2.601 1.425 -0.277 RESID 391 (G): -0.236 ----- ----- -1.461 ----- -0.328 RESID 392 (Y): -6.632 0.001 ----- -0.731 2.521 -0.375 RESID 393 (K): -3.780 -0.168 ----- 0.745 -0.608 0.254 RESID 394 (Q): 1.332 -0.456 ----- 2.325 0.350 0.196 RESID 395 (Y): 3.415 -0.085 ----- 1.644 1.677 1.117 RESID 396 (W): -0.590 -0.695 ----- 4.034 -0.467 0.953 RESID 397 (C): 7.856 ----- ----- -0.153 0.755 -0.192 RESID 398 (T): -4.645 0.518 ----- -2.702 1.149 0.780 RESID 399 (F): -2.818 0.285 ----- -1.345 0.791 0.623 RESID 400 (K): -1.174 -0.310 ----- 1.721 -0.110 0.522 RESID 401 (D): 2.704 -0.159 ----- -0.052 -0.295 0.423 RESID 402 (T): -3.439 0.175 ----- -0.503 -0.715 0.093 RESID 403 (S): 1.658 0.753 ----- 1.355 -0.214 0.302 RESID 404 (I): 1.226 0.386 ----- 1.032 0.433 0.252 RESID 405 (S): 4.731 0.162 ----- 0.650 0.580 0.522 RESID 406 (C): -5.703 0.104 ----- -0.980 1.547 0.310 RESID 407 (Y): -6.435 0.138 ----- -0.751 -1.216 1.752 RESID 408 (K): 0.074 -0.234 ----- 2.325 -0.957 0.703 RESID 409 (S): -5.682 -0.008 ----- -0.607 0.419 -0.480 RESID 410 (K): -0.864 ----- ----- 0.903 0.392 -0.998 RESID 411 (E): -0.836 0.641 ----- 0.841 -0.670 0.192 RESID 412 (E): -0.626 -0.051 ----- 0.170 1.005 -0.819 RESID 413 (S): -2.510 ----- ----- -1.385 -0.263 -0.438 RESID 414 (S): -0.021 -0.067 ----- 0.625 0.333 -0.532 RESID 415 (G): 1.077 ----- ----- -0.759 ----- -0.140 RESID 416 (T): 3.060 ----- ----- ----- -0.011 0.403 RESID 417 (P): ----- 0.494 ----- 0.028 -0.109 ----- RESID 418 (A): -2.722 -0.081 ----- 0.765 -0.330 -0.093 RESID 419 (H): -6.734 -0.070 ----- -0.151 1.638 -0.903 RESID 420 (Q): 1.049 0.432 ----- -0.019 2.128 0.097 RESID 421 (M): 0.774 -0.188 ----- 1.268 -0.474 0.806 RESID 422 (N): 4.529 -0.005 ----- -0.052 -0.348 0.225 RESID 423 (L): 7.675 -0.314 ----- 2.610 1.104 0.320 RESID 424 (R): 0.959 0.243 ----- 1.601 -0.574 0.374 RESID 425 (G): 0.709 ----- ----- 0.487 ----- 0.238 RESID 426 (C): -0.921 0.433 ----- 1.369 0.347 0.531 RESID 427 (E): -2.491 0.413 ----- -0.144 1.590 -0.346 RESID 428 (V): -1.662 0.652 ----- -0.700 1.283 0.268 RESID 429 (T): -0.009 ----- ----- -0.801 2.066 1.118 RESID 430 (P): ----- -0.066 ----- 0.255 0.701 ----- RESID 431 (D): -0.286 -0.209 ----- -0.032 -1.850 -0.348 RESID 432 (V): -1.666 -0.238 ----- -0.253 -0.317 -0.058 RESID 433 (N): -2.882 -0.333 ----- 0.664 1.532 0.167 RESID 434 (I): 1.703 -0.211 ----- 0.064 -0.703 0.270 RESID 435 (S): 2.880 ----- ----- 0.819 -0.744 0.078 RESID 436 (G): 2.094 ----- ----- 0.052 ----- -0.152 RESID 437 (Q): -0.434 -0.077 ----- 0.468 1.155 -0.118 RESID 438 (K): -0.364 0.013 ----- 0.108 2.323 0.486 RESID 439 (F): 3.708 0.177 ----- -1.018 2.159 1.435 RESID 440 (N): -0.702 ----- ----- 0.020 -0.994 -0.447 RESID 441 (I): 2.644 -0.525 ----- 2.678 2.483 0.867 RESID 442 (K): -0.629 0.318 ----- 2.100 0.739 0.107 RESID 443 (L): -2.460 0.633 ----- -0.171 2.187 1.445 RESID 444 (L): -4.374 -0.328 ----- 0.647 -2.983 0.382 RESID 445 (I): 3.720 ----- ----- 0.007 -0.953 1.096 RESID 446 (P): ----- 0.192 ----- 1.578 0.284 ----- RESID 447 (V): 0.429 -0.023 ----- 0.545 0.784 0.585 RESID 448 (A): 3.299 -0.194 ----- 0.987 -0.353 0.061 RESID 449 (E): -2.972 0.159 ----- -0.740 -0.560 -0.180 RESID 450 (G): 2.910 ----- ----- 1.085 ----- 0.276 RESID 451 (M): 0.811 0.303 ----- -1.168 -1.463 0.450 RESID 452 (N): -0.187 0.007 ----- -0.747 1.680 0.499 RESID 453 (E): 2.359 1.132 ----- -1.092 1.697 0.093 RESID 454 (I): 0.983 0.256 ----- 0.076 1.542 1.021 RESID 455 (W): -0.149 -0.367 ----- -1.834 0.878 0.895 RESID 456 (L): -2.931 0.792 ----- -0.734 0.900 1.541 RESID 457 (R): 1.865 0.725 ----- -0.673 0.819 0.830 RESID 458 (C): 4.206 -0.304 ----- -0.440 1.512 0.103 RESID 459 (D): -1.118 0.002 ----- 1.723 1.850 0.077 RESID 460 (N): -5.359 -0.236 ----- -0.422 1.123 -0.373 RESID 461 (E): -0.328 ----- ----- 0.739 0.455 0.362 RESID 462 (K): 2.598 0.719 ----- 1.027 0.572 -0.214 RESID 463 (Q): 3.008 0.437 ----- 0.432 3.704 0.897 RESID 464 (Y): -2.733 0.513 ----- 0.922 0.938 0.613 RESID 465 (A): 1.715 -0.214 ----- 1.079 0.106 1.008 RESID 466 (H): -2.625 -0.438 ----- 2.149 -1.771 -0.130 RESID 467 (W): 1.131 -0.711 ----- 0.479 -1.783 0.659 RESID 468 (M): 3.620 0.238 ----- -0.312 -0.190 1.925 RESID 469 (A): -1.500 -0.384 ----- 1.510 2.091 -0.024 RESID 470 (A): -2.514 -0.355 ----- 0.851 -1.251 -0.775 RESID 471 (C): -1.124 -0.002 ----- 1.520 0.201 -0.491 RESID 472 (R): -1.510 -0.273 ----- 1.303 0.371 0.734 RESID 473 (L): 3.055 -0.367 ----- 1.756 -0.562 0.047 RESID 474 (A): 1.157 0.659 ----- 0.698 2.304 -0.424 RESID 475 (S): 1.364 0.464 ----- 1.535 0.421 0.430 RESID 476 (K): 0.529 0.367 ----- -1.600 0.287 -0.795 RESID 477 (G): 1.422 ----- ----- 0.653 ----- 0.655 RESID 478 (K): 0.511 -0.037 ----- 0.430 0.159 0.719 RESID 479 (T): -8.051 0.452 ----- -1.424 3.013 -0.250 RESID 480 (M): -1.841 -0.519 ----- 2.398 2.365 0.510 RESID 481 (A): -3.213 0.115 ----- -1.508 0.000 -0.442 RESID 482 (D): 3.530 ----- ----- ----- 5.293 -0.371 RESID 483 (S): ----- 0.115 ----- -0.990 0.028 ----- RESID 484 (S): 1.730 0.037 ----- 0.319 1.509 0.501 RESID 485 (Y): 2.120 -0.124 ----- 2.101 -0.379 -0.320 RESID 486 (N): -1.615 -0.086 ----- 0.602 -0.101 0.714 RESID 487 (L): 1.126 -0.065 ----- -0.271 0.272 -0.680 RESID 488 (E): 2.754 0.078 ----- 0.035 -0.609 0.579 RESID 489 (V): 2.494 -0.588 ----- 1.372 0.380 0.575 RESID 490 (Q): -1.277 -0.276 ----- 0.614 0.257 -0.846 RESID 491 (N): 0.649 -0.242 ----- 0.478 -0.474 0.637 RESID 492 (I): 2.492 ----- ----- 0.598 0.501 0.780 RESID 493 (L): -0.370 -0.004 ----- 0.574 1.082 0.318 RESID 494 (S): 2.012 0.180 ----- 1.085 -0.420 0.842 RESID 495 (F): 2.579 -0.018 ----- -0.588 -0.798 -0.014 RESID 496 (L): 1.489 -0.337 ----- -0.152 0.612 -0.259 RESID 497 (K): -0.812 -0.326 ----- 0.554 -0.670 0.014 RESID 498 (M): 1.732 -0.268 ----- 0.514 -0.635 -0.399 RESID 499 (Q): -2.527 0.183 ----- -2.932 ----- -0.371 DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 128 Average Difference: -0.111 +/- 2.923 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 128 Average Difference: -0.042 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 133 Average Difference: -0.222 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 1.442 ppm Count: 127 Average Difference: -0.578 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 128 Average Difference: -0.190 +/- 0.591 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.665 -0.540 RESID 365 (H): CA 55.015 55.015 56.028 -1.013 RESID 365 (H): CB 31.929 31.929 30.102 1.827 RESID 366 (M): N 120.431 120.431 120.629 -0.198 RESID 366 (M): HA 4.345 4.345 4.594 -0.249 RESID 366 (M): CA 55.337 55.337 55.304 0.033 RESID 366 (M): CB 32.668 32.668 34.058 -1.390 RESID 366 (M): H 8.373 8.373 8.326 0.047 RESID 367 (G): N 109.318 109.318 106.701 2.617 RESID 367 (G): CA 45.457 45.457 45.299 0.158 RESID 367 (G): H 8.224 8.224 8.390 -0.166 RESID 368 (D): N 120.307 120.307 120.316 -0.009 RESID 368 (D): HA 4.600 4.600 4.892 -0.292 RESID 368 (D): CA 54.513 54.513 53.875 0.638 RESID 368 (D): CB 41.326 41.326 41.536 -0.210 RESID 368 (D): H 8.199 8.199 8.183 0.016 RESID 369 (I): N 120.668 120.668 117.513 3.155 RESID 369 (I): HA 4.218 4.218 4.209 0.009 RESID 369 (I): CA 61.584 61.584 63.260 -1.676 RESID 369 (I): CB 38.768 38.768 37.359 1.409 RESID 369 (I): H 8.138 8.138 8.026 0.112 RESID 370 (T): N 117.564 117.564 115.686 1.878 RESID 370 (T): HA 4.322 4.322 4.349 -0.027 RESID 370 (T): CA 62.332 62.332 61.704 0.628 RESID 370 (T): CB 69.946 69.946 69.752 0.194 RESID 370 (T): H 8.230 8.230 7.697 0.533 RESID 371 (S): N 118.467 118.467 116.763 1.704 RESID 371 (S): HA 4.445 4.445 4.292 0.153 RESID 371 (S): CA 58.274 58.274 59.143 -0.869 RESID 371 (S): CB 63.996 63.996 61.911 2.085 RESID 371 (S): H 8.158 8.158 8.361 -0.203 RESID 372 (I): N 123.959 123.959 118.526 5.433 RESID 372 (I): CA 58.716 58.716 63.360 -4.644 RESID 372 (I): CB 38.919 38.919 36.266 2.653 RESID 372 (I): H 8.112 8.112 8.157 -0.045 RESID 373 (P): HA 4.352 4.352 4.582 -0.230 RESID 373 (P): CA 63.181 63.181 61.524 1.657 RESID 373 (P): CB 31.707 31.707 30.276 1.431 RESID 374 (E): N 119.349 119.349 122.455 -3.106 RESID 374 (E): HA 4.787 4.787 4.721 0.066 RESID 374 (E): CA 55.317 55.317 54.818 0.499 RESID 374 (E): CB 33.591 33.591 31.149 2.442 RESID 374 (E): H 8.017 8.017 8.169 -0.152 RESID 375 (L): N 122.288 122.288 126.562 -4.274 RESID 375 (L): HA 4.478 4.478 4.574 -0.096 RESID 375 (L): CA 53.930 53.930 55.297 -1.367 RESID 375 (L): CB 44.656 44.656 43.184 1.472 RESID 375 (L): H 8.036 8.036 8.463 -0.427 RESID 376 (A): N 125.461 125.461 128.022 -2.561 RESID 376 (A): HA 5.246 5.246 4.841 0.405 RESID 376 (A): CA 51.745 51.745 51.412 0.333 RESID 376 (A): CB 21.586 21.586 22.173 -0.587 RESID 376 (A): H 8.181 8.181 8.258 -0.077 RESID 377 (D): N 122.242 122.242 118.568 3.674 RESID 377 (D): HA 4.319 4.319 4.777 -0.458 RESID 377 (D): CA 53.752 53.752 53.416 0.336 RESID 377 (D): CB 46.639 46.639 42.576 4.063 RESID 377 (D): H 8.326 8.326 8.815 -0.489 RESID 378 (Y): N 118.961 118.961 117.726 1.235 RESID 378 (Y): HA 5.391 5.391 4.756 0.635 RESID 378 (Y): CA 59.581 59.581 57.695 1.886 RESID 378 (Y): CB 39.023 39.023 39.041 -0.018 RESID 378 (Y): H 8.869 8.869 7.190 1.679 RESID 379 (I): N 125.214 125.214 122.610 2.604 RESID 379 (I): HA 4.330 4.330 4.292 0.038 RESID 379 (I): CA 58.732 58.732 60.462 -1.730 RESID 379 (I): CB 40.976 40.976 42.003 -1.027 RESID 379 (I): H 8.608 8.608 8.300 0.308 RESID 380 (K): N 122.917 122.917 127.340 -4.423 RESID 380 (K): HA 5.112 5.112 4.939 0.172 RESID 380 (K): CA 55.836 55.836 54.453 1.383 RESID 380 (K): CB 35.025 35.025 32.984 2.041 RESID 380 (K): H 7.424 7.424 8.461 -1.037 RESID 381 (V): N 122.839 122.839 122.870 -0.031 RESID 381 (V): HA 5.263 5.263 3.937 1.326 RESID 381 (V): CA 61.516 61.516 60.216 1.300 RESID 381 (V): CB 35.148 35.148 35.093 0.055 RESID 381 (V): H 9.223 9.223 8.096 1.127 RESID 382 (F): N 129.509 129.509 124.434 5.075 RESID 382 (F): HA 4.843 4.843 4.908 -0.065 RESID 382 (F): CA 55.505 55.505 53.871 1.634 RESID 382 (F): CB 42.862 42.862 40.628 2.234 RESID 382 (F): H 9.451 9.451 7.665 1.786 RESID 383 (K): N 126.417 126.417 119.420 6.997 RESID 383 (K): CA 52.841 52.841 52.965 -0.124 RESID 383 (K): CB 33.219 33.219 33.904 -0.685 RESID 383 (K): H 7.582 7.582 8.205 -0.623 RESID 384 (P): CA 63.697 63.697 63.750 -0.053 RESID 384 (P): CB 31.969 31.969 32.052 -0.083 RESID 385 (K): N 118.026 118.026 113.775 4.251 RESID 385 (K): HA 4.215 4.215 4.105 0.110 RESID 385 (K): CA 56.345 56.345 56.746 -0.401 RESID 385 (K): CB 33.033 33.033 33.078 -0.045 RESID 385 (K): H 8.138 8.138 8.046 0.092 RESID 386 (K): N 120.816 120.816 122.600 -1.784 RESID 386 (K): HA 4.186 4.186 4.064 0.122 RESID 386 (K): CA 56.862 56.862 58.727 -1.865 RESID 386 (K): CB 32.827 32.827 32.452 0.375 RESID 386 (K): H 7.727 7.727 8.440 -0.713 RESID 387 (L): N 121.214 121.214 118.766 2.448 RESID 387 (L): HA 4.168 4.168 4.583 -0.415 RESID 387 (L): CA 56.508 56.508 56.873 -0.365 RESID 387 (L): CB 41.642 41.642 43.016 -1.374 RESID 387 (L): H 8.241 8.241 8.228 0.013 RESID 388 (T): N 112.798 112.798 111.384 1.414 RESID 388 (T): HA 4.313 4.313 4.286 0.027 RESID 388 (T): CA 61.795 61.795 62.621 -0.826 RESID 388 (T): CB 69.875 69.875 68.221 1.654 RESID 388 (T): H 7.700 7.700 7.796 -0.096 RESID 389 (L): N 124.091 124.091 126.965 -2.874 RESID 389 (L): HA 4.354 4.354 4.852 -0.498 RESID 389 (L): CA 55.533 55.533 55.177 0.356 RESID 389 (L): CB 42.298 42.298 42.483 -0.185 RESID 389 (L): H 8.260 8.260 8.361 -0.101 RESID 390 (K): N 121.153 121.153 119.714 1.439 RESID 390 (K): HA 4.320 4.320 4.495 -0.175 RESID 390 (K): CA 56.211 56.211 55.922 0.289 RESID 390 (K): CB 33.675 33.675 32.696 0.979 RESID 390 (K): H 8.202 8.202 7.961 0.241 RESID 391 (G): N 107.270 107.270 108.285 -1.015 RESID 391 (G): CA 44.875 44.875 44.922 -0.047 RESID 391 (G): H 7.876 7.876 8.143 -0.267 RESID 392 (Y): N 118.471 118.471 125.299 -6.828 RESID 392 (Y): HA 4.446 4.446 4.239 0.207 RESID 392 (Y): CA 59.047 59.047 59.774 -0.727 RESID 392 (Y): CB 39.825 39.825 38.250 1.575 RESID 392 (Y): H 8.183 8.183 8.495 -0.312 RESID 393 (K): N 122.833 122.833 126.620 -3.787 RESID 393 (K): HA 4.515 4.515 4.720 -0.205 RESID 393 (K): CA 55.174 55.174 55.159 0.015 RESID 393 (K): CB 35.720 35.720 36.460 -0.740 RESID 393 (K): H 8.731 8.731 8.389 0.342 RESID 394 (Q): N 124.759 124.759 126.147 -1.388 RESID 394 (Q): HA 4.678 4.678 5.065 -0.387 RESID 394 (Q): CA 56.607 56.607 55.974 0.633 RESID 394 (Q): CB 31.048 31.048 29.830 1.218 RESID 394 (Q): H 8.776 8.776 8.931 -0.155 RESID 395 (Y): N 125.112 125.112 126.843 -1.731 RESID 395 (Y): HA 5.074 5.074 4.983 0.091 RESID 395 (Y): CA 57.164 57.164 56.538 0.626 RESID 395 (Y): CB 42.672 42.672 42.296 0.376 RESID 395 (Y): H 8.774 8.774 8.902 -0.128 RESID 396 (W): N 122.638 122.638 128.376 -5.738 RESID 396 (W): HA 4.682 4.682 5.167 -0.485 RESID 396 (W): CA 57.218 57.218 53.879 3.339 RESID 396 (W): CB 29.504 29.504 29.407 0.097 RESID 396 (W): H 8.975 8.975 8.118 0.857 RESID 397 (C): N 127.146 127.146 121.357 5.789 RESID 397 (C): CA 57.367 57.367 57.013 0.354 RESID 397 (C): CB 31.706 31.706 30.541 1.165 RESID 397 (C): H 8.804 8.804 8.620 0.184 RESID 398 (T): N 110.578 110.578 114.008 -3.430 RESID 398 (T): HA 5.358 5.358 4.877 0.481 RESID 398 (T): CA 58.704 58.704 60.894 -2.190 RESID 398 (T): CB 71.833 71.833 71.008 0.825 RESID 398 (T): H 9.090 9.090 7.885 1.205 RESID 399 (F): N 127.322 127.322 128.193 -0.871 RESID 399 (F): HA 4.953 4.953 4.602 0.351 RESID 399 (F): CA 56.246 56.246 57.370 -1.125 RESID 399 (F): CB 42.185 42.185 41.383 0.802 RESID 399 (F): H 8.846 8.846 8.147 0.699 RESID 400 (K): N 125.391 125.391 125.588 -0.197 RESID 400 (K): HA 4.527 4.527 4.768 -0.241 RESID 400 (K): CA 55.977 55.977 55.063 0.914 RESID 400 (K): CB 35.915 35.915 35.912 0.003 RESID 400 (K): H 8.252 8.252 8.116 0.136 RESID 401 (D): N 125.083 125.083 124.574 0.509 RESID 401 (D): HA 4.078 4.078 4.241 -0.163 RESID 401 (D): CA 57.483 57.483 58.001 -0.518 RESID 401 (D): CB 39.521 39.521 39.936 -0.415 RESID 401 (D): H 9.408 9.408 9.106 0.302 RESID 402 (T): N 112.024 112.024 115.000 -2.976 RESID 402 (T): HA 4.767 4.767 4.664 0.103 RESID 402 (T): CA 60.811 60.811 61.153 -0.342 RESID 402 (T): CB 68.823 68.823 69.209 -0.386 RESID 402 (T): H 8.224 8.224 8.138 0.086 RESID 403 (S): N 116.142 116.142 116.591 -0.449 RESID 403 (S): HA 5.428 5.428 4.884 0.544 RESID 403 (S): CA 58.297 58.297 56.647 1.650 RESID 403 (S): CB 66.409 66.409 66.144 0.265 RESID 403 (S): H 8.197 8.197 8.588 -0.391 RESID 404 (I): N 122.292 122.292 122.547 -0.255 RESID 404 (I): HA 4.929 4.929 4.370 0.559 RESID 404 (I): CA 59.804 59.804 59.358 0.446 RESID 404 (I): CB 41.420 41.420 40.088 1.332 RESID 404 (I): H 8.411 8.411 8.022 0.389 RESID 405 (S): N 122.244 122.244 117.242 5.002 RESID 405 (S): HA 4.966 4.966 4.681 0.285 RESID 405 (S): CA 57.735 57.735 57.053 0.682 RESID 405 (S): CB 65.388 65.388 65.027 0.361 RESID 405 (S): H 8.752 8.752 8.101 0.651 RESID 406 (C): N 120.004 120.004 126.419 -6.415 RESID 406 (C): HA 4.967 4.967 4.638 0.329 RESID 406 (C): CA 57.058 57.058 58.204 -1.146 RESID 406 (C): CB 29.440 29.440 27.683 1.757 RESID 406 (C): H 8.470 8.470 7.864 0.606 RESID 407 (Y): N 122.704 122.704 127.519 -4.815 RESID 407 (Y): HA 5.023 5.023 4.606 0.417 RESID 407 (Y): CA 56.983 56.983 57.704 -0.721 RESID 407 (Y): CB 41.574 41.574 41.517 0.057 RESID 407 (Y): H 10.013 10.013 7.990 2.023 RESID 408 (K): N 121.897 121.897 122.935 -1.038 RESID 408 (K): HA 4.346 4.346 4.757 -0.411 RESID 408 (K): CA 60.019 60.019 57.840 2.179 RESID 408 (K): CB 32.712 32.712 34.217 -1.505 RESID 408 (K): H 9.734 9.734 9.526 0.208 RESID 409 (S): N 106.720 106.720 111.715 -4.995 RESID 409 (S): HA 4.776 4.776 4.730 0.046 RESID 409 (S): CA 57.180 57.180 59.224 -2.044 RESID 409 (S): CB 65.870 65.870 62.855 3.015 RESID 409 (S): H 7.518 7.518 8.235 -0.717 RESID 410 (K): N 122.302 122.302 121.467 0.835 RESID 410 (K): CA 59.234 59.234 59.122 0.112 RESID 410 (K): CB 32.299 32.299 31.871 0.428 RESID 410 (K): H 8.195 8.195 8.573 -0.378 RESID 411 (E): N 118.983 118.983 119.759 -0.776 RESID 411 (E): HA 4.782 4.782 4.078 0.704 RESID 411 (E): CA 59.535 59.535 59.572 -0.036 RESID 411 (E): CB 28.688 28.688 29.006 -0.318 RESID 411 (E): H 8.752 8.752 8.931 -0.179 RESID 412 (E): N 118.384 118.384 119.446 -1.062 RESID 412 (E): HA 4.493 4.493 4.262 0.231 RESID 412 (E): CA 55.789 55.789 57.989 -2.200 RESID 412 (E): CB 30.005 30.005 29.048 0.957 RESID 412 (E): H 7.234 7.234 7.945 -0.711 RESID 413 (S): N 114.767 114.767 116.508 -1.741 RESID 413 (S): CA 59.764 59.764 61.005 -1.241 RESID 413 (S): CB 62.965 62.965 63.334 -0.369 RESID 413 (S): H 7.382 7.382 8.541 -1.159 RESID 414 (S): N 114.496 114.496 114.423 0.073 RESID 414 (S): HA 4.560 4.560 4.685 -0.125 RESID 414 (S): CA 58.574 58.574 57.362 1.212 RESID 414 (S): CB 63.829 63.829 64.311 -0.482 RESID 414 (S): H 7.682 7.682 7.580 0.102 RESID 415 (G): N 111.107 111.107 109.261 1.846 RESID 415 (G): CA 44.233 44.233 44.879 -0.646 RESID 415 (G): H 7.918 7.918 7.807 0.111 RESID 416 (T): N 120.214 120.214 117.312 2.902 RESID 416 (T): CB 70.035 70.035 70.008 0.027 RESID 416 (T): H 8.622 8.622 8.117 0.505 RESID 417 (P): HA 4.475 4.475 4.078 0.397 RESID 417 (P): CA 63.045 63.045 63.444 -0.399 RESID 417 (P): CB 31.578 31.578 31.940 -0.362 RESID 418 (A): N 125.591 125.591 124.075 1.516 RESID 418 (A): HA 3.956 3.956 3.978 -0.022 RESID 418 (A): CA 54.535 54.535 53.962 0.574 RESID 418 (A): CB 18.907 18.907 19.573 -0.666 RESID 418 (A): H 8.288 8.288 7.985 0.303 RESID 419 (H): N 108.119 108.119 111.762 -3.643 RESID 419 (H): HA 4.622 4.622 4.544 0.078 RESID 419 (H): CA 54.580 54.580 55.714 -1.134 RESID 419 (H): CB 34.219 34.219 31.517 2.702 RESID 419 (H): H 7.072 7.072 7.781 -0.709 RESID 420 (Q): N 123.083 123.083 121.686 1.397 RESID 420 (Q): HA 5.155 5.155 4.717 0.438 RESID 420 (Q): CA 55.504 55.504 55.111 0.393 RESID 420 (Q): CB 32.490 32.490 29.900 2.590 RESID 420 (Q): H 8.669 8.669 8.782 -0.113 RESID 421 (M): N 122.330 122.330 122.057 0.273 RESID 421 (M): HA 4.621 4.621 4.719 -0.098 RESID 421 (M): CA 54.892 54.892 54.156 0.736 RESID 421 (M): CB 35.650 35.650 35.963 -0.313 RESID 421 (M): H 8.995 8.995 8.210 0.785 RESID 422 (N): N 123.220 123.220 118.756 4.464 RESID 422 (N): HA 4.948 4.948 4.717 0.231 RESID 422 (N): CA 52.631 52.631 53.105 -0.474 RESID 422 (N): CB 38.739 38.739 37.701 1.038 RESID 422 (N): H 8.728 8.728 8.583 0.145 RESID 423 (L): N 126.072 126.072 121.109 4.963 RESID 423 (L): HA 4.116 4.116 4.289 -0.173 RESID 423 (L): CA 56.613 56.613 54.481 2.132 RESID 423 (L): CB 42.457 42.457 41.135 1.322 RESID 423 (L): H 8.942 8.942 8.173 0.769 RESID 424 (R): N 121.977 121.977 121.386 0.591 RESID 424 (R): HA 4.372 4.372 4.039 0.333 RESID 424 (R): CA 59.034 59.034 57.499 1.535 RESID 424 (R): CB 29.610 29.610 30.236 -0.626 RESID 424 (R): H 8.000 8.000 7.723 0.277 RESID 425 (G): N 114.852 114.852 113.753 1.099 RESID 425 (G): CA 45.810 45.810 44.666 1.145 RESID 425 (G): H 9.033 9.033 8.984 0.049 RESID 426 (C): N 117.102 117.102 118.067 -0.965 RESID 426 (C): HA 4.899 4.899 4.604 0.295 RESID 426 (C): CA 57.760 57.760 57.243 0.517 RESID 426 (C): CB 28.824 28.824 29.064 -0.240 RESID 426 (C): H 8.248 8.248 7.670 0.578 RESID 427 (E): N 119.501 119.501 121.015 -1.514 RESID 427 (E): HA 4.777 4.777 4.632 0.145 RESID 427 (E): CA 55.391 55.391 55.344 0.047 RESID 427 (E): CB 31.938 31.938 32.282 -0.344 RESID 427 (E): H 8.449 8.449 8.860 -0.411 RESID 428 (V): N 125.286 125.286 120.658 4.628 RESID 428 (V): HA 4.890 4.890 4.547 0.343 RESID 428 (V): CA 60.752 60.752 60.806 -0.054 RESID 428 (V): CB 33.975 33.975 33.491 0.484 RESID 428 (V): H 8.624 8.624 8.485 0.139 RESID 429 (T): N 124.132 124.132 122.389 1.743 RESID 429 (T): CA 59.338 59.338 60.586 -1.248 RESID 429 (T): CB 72.021 72.021 69.752 2.269 RESID 429 (T): H 9.247 9.247 8.312 0.935 RESID 430 (P): HA 4.649 4.649 4.676 -0.027 RESID 430 (P): CA 62.738 62.738 62.346 0.391 RESID 430 (P): CB 33.568 33.568 32.804 0.764 RESID 431 (D): N 122.066 122.066 121.710 0.356 RESID 431 (D): HA 4.647 4.647 4.917 -0.270 RESID 431 (D): CA 54.669 54.669 54.410 0.259 RESID 431 (D): CB 42.105 42.105 43.919 -1.814 RESID 431 (D): H 8.250 8.250 8.600 -0.350 RESID 432 (V): N 121.874 121.874 123.486 -1.612 RESID 432 (V): HA 4.499 4.499 4.658 -0.159 RESID 432 (V): CA 60.088 60.088 59.989 0.099 RESID 432 (V): CB 35.032 35.032 35.044 -0.012 RESID 432 (V): H 8.305 8.305 8.263 0.042 RESID 433 (N): N 124.366 124.366 126.987 -2.621 RESID 433 (N): HA 4.682 4.682 4.947 -0.265 RESID 433 (N): CA 52.761 52.761 51.632 1.129 RESID 433 (N): CB 40.279 40.279 39.795 0.484 RESID 433 (N): H 8.637 8.637 8.168 0.469 RESID 434 (I): N 126.786 126.786 124.462 2.324 RESID 434 (I): HA 3.371 3.371 3.865 -0.494 RESID 434 (I): CA 64.518 64.518 62.249 2.269 RESID 434 (I): CB 37.175 37.175 37.786 -0.611 RESID 434 (I): H 8.943 8.943 8.877 0.066 RESID 435 (S): N 118.305 118.305 116.728 1.577 RESID 435 (S): CA 61.633 61.633 60.715 0.918 RESID 435 (S): CB 62.435 62.435 63.001 -0.565 RESID 435 (S): H 8.578 8.578 8.537 0.041 RESID 436 (G): N 107.443 107.443 105.214 2.229 RESID 436 (G): CA 44.861 44.861 44.474 0.387 RESID 436 (G): H 7.620 7.620 8.022 -0.402 RESID 437 (Q): N 116.895 116.895 116.943 -0.048 RESID 437 (Q): HA 3.290 3.290 3.496 -0.206 RESID 437 (Q): CA 56.701 56.701 56.352 0.349 RESID 437 (Q): CB 26.745 26.745 25.589 1.156 RESID 437 (Q): H 7.798 7.798 7.228 0.570 RESID 438 (K): N 119.308 119.308 120.502 -1.194 RESID 438 (K): HA 4.142 4.142 4.260 -0.118 RESID 438 (K): CA 55.043 55.043 54.243 0.800 RESID 438 (K): CB 33.945 33.945 31.930 2.015 RESID 438 (K): H 7.522 7.522 7.707 -0.185 RESID 439 (F): N 125.905 125.905 121.513 4.392 RESID 439 (F): HA 4.211 4.211 4.268 -0.057 RESID 439 (F): CA 55.639 55.639 56.133 -0.493 RESID 439 (F): CB 38.929 38.929 37.380 1.550 RESID 439 (F): H 8.461 8.461 7.083 1.378 RESID 440 (N): N 120.787 120.787 121.501 -0.714 RESID 440 (N): CA 51.913 51.913 52.058 -0.145 RESID 440 (N): CB 40.803 40.803 41.105 -0.302 RESID 440 (N): H 7.638 7.638 8.059 -0.421 RESID 441 (I): N 123.421 123.421 124.038 -0.617 RESID 441 (I): HA 4.171 4.171 4.137 0.034 RESID 441 (I): CA 61.567 61.567 60.356 1.211 RESID 441 (I): CB 41.487 41.487 36.827 4.660 RESID 441 (I): H 9.550 9.550 8.850 0.700 RESID 442 (K): N 126.267 126.267 128.598 -2.331 RESID 442 (K): HA 4.462 4.462 4.671 -0.209 RESID 442 (K): CA 56.383 56.383 54.294 2.089 RESID 442 (K): CB 32.987 32.987 33.573 -0.586 RESID 442 (K): H 8.703 8.703 8.245 0.458 RESID 443 (L): N 125.194 125.194 125.782 -0.588 RESID 443 (L): HA 5.272 5.272 4.979 0.293 RESID 443 (L): CA 53.349 53.349 53.237 0.112 RESID 443 (L): CB 44.704 44.704 44.458 0.246 RESID 443 (L): H 9.223 9.223 7.954 1.269 RESID 444 (L): N 122.753 122.753 124.640 -1.887 RESID 444 (L): HA 5.014 5.014 5.208 -0.194 RESID 444 (L): CA 53.918 53.918 53.589 0.329 RESID 444 (L): CB 43.624 43.624 46.611 -2.987 RESID 444 (L): H 8.420 8.420 8.000 0.420 RESID 445 (I): N 125.584 125.584 121.801 3.783 RESID 445 (I): CA 58.285 58.285 58.298 -0.013 RESID 445 (I): CB 41.036 41.036 41.942 -0.906 RESID 445 (I): H 9.010 9.010 8.012 0.998 RESID 446 (P): HA 4.919 4.919 4.759 0.160 RESID 446 (P): CA 64.033 64.033 62.245 1.788 RESID 446 (P): CB 31.947 31.947 31.648 0.298 RESID 447 (V): N 119.780 119.780 116.825 2.955 RESID 447 (V): HA 4.503 4.503 4.504 -0.001 RESID 447 (V): CA 60.342 60.342 59.936 0.406 RESID 447 (V): CB 35.266 35.266 34.120 1.146 RESID 447 (V): H 8.304 8.304 8.025 0.279 RESID 448 (A): N 125.178 125.178 122.504 2.674 RESID 448 (A): HA 3.975 3.975 4.157 -0.182 RESID 448 (A): CA 55.561 55.561 54.418 1.143 RESID 448 (A): CB 17.988 17.988 18.556 -0.568 RESID 448 (A): H 8.526 8.526 8.366 0.160 RESID 449 (E): N 114.625 114.625 118.288 -3.663 RESID 449 (E): HA 4.290 4.290 4.136 0.154 RESID 449 (E): CA 56.731 56.731 57.325 -0.594 RESID 449 (E): CB 29.260 29.260 29.890 -0.630 RESID 449 (E): H 8.402 8.402 8.632 -0.230 RESID 450 (G): N 109.432 109.432 106.494 2.938 RESID 450 (G): CA 45.837 45.837 44.839 0.998 RESID 450 (G): H 7.711 7.711 7.783 -0.072 RESID 451 (M): N 121.382 121.382 120.396 0.986 RESID 451 (M): HA 5.076 5.076 4.876 0.200 RESID 451 (M): CA 53.860 53.860 55.278 -1.418 RESID 451 (M): CB 35.942 35.942 36.826 -0.884 RESID 451 (M): H 8.355 8.355 8.064 0.291 RESID 452 (N): N 123.538 123.538 123.236 0.302 RESID 452 (N): HA 4.953 4.953 4.907 0.046 RESID 452 (N): CA 51.748 51.748 52.739 -0.991 RESID 452 (N): CB 40.642 40.642 38.808 1.834 RESID 452 (N): H 9.338 9.338 8.873 0.465 RESID 453 (E): N 125.978 125.978 123.930 2.048 RESID 453 (E): HA 5.344 5.344 4.102 1.242 RESID 453 (E): CA 55.273 55.273 56.258 -0.985 RESID 453 (E): CB 31.743 31.743 29.705 2.038 RESID 453 (E): H 8.168 8.168 8.028 0.140 RESID 454 (I): N 126.776 126.776 123.988 2.788 RESID 454 (I): HA 4.566 4.566 2.998 1.568 RESID 454 (I): CA 60.048 60.048 58.066 1.982 RESID 454 (I): CB 42.262 42.262 40.622 1.640 RESID 454 (I): H 9.000 9.000 8.253 0.747 RESID 455 (W): N 125.987 125.987 122.773 3.214 RESID 455 (W): HA 4.592 4.592 5.148 -0.556 RESID 455 (W): CA 53.790 53.790 55.522 -1.732 RESID 455 (W): CB 31.386 31.386 31.319 0.067 RESID 455 (W): H 9.278 9.278 7.986 1.292 RESID 456 (L): N 120.912 120.912 121.658 -0.746 RESID 456 (L): HA 5.362 5.362 4.638 0.724 RESID 456 (L): CA 53.216 53.216 52.885 0.331 RESID 456 (L): CB 43.594 43.594 43.493 0.101 RESID 456 (L): H 9.534 9.534 8.360 1.174 RESID 457 (R): N 123.669 123.669 121.148 2.521 RESID 457 (R): HA 5.271 5.271 4.326 0.945 RESID 457 (R): CA 55.417 55.417 56.074 -0.657 RESID 457 (R): CB 33.262 33.262 31.675 1.587 RESID 457 (R): H 9.439 9.439 7.912 1.527 RESID 458 (C): N 125.273 125.273 120.098 5.175 RESID 458 (C): HA 4.698 4.698 5.381 -0.683 RESID 458 (C): CA 58.792 58.792 57.533 1.259 RESID 458 (C): CB 30.403 30.403 29.931 0.472 RESID 458 (C): H 8.652 8.652 8.427 0.225 RESID 459 (D): N 119.661 119.661 120.389 -0.728 RESID 459 (D): HA 4.740 4.740 4.826 -0.086 RESID 459 (D): CA 56.228 56.228 54.993 1.235 RESID 459 (D): CB 43.585 43.585 42.670 0.915 RESID 459 (D): H 9.116 9.116 9.299 -0.183 RESID 460 (N): N 109.173 109.173 114.584 -5.411 RESID 460 (N): HA 4.372 4.372 4.392 -0.020 RESID 460 (N): CA 52.014 52.014 52.582 -0.568 RESID 460 (N): CB 40.811 40.811 39.044 1.767 RESID 460 (N): H 7.054 7.054 7.433 -0.379 RESID 461 (E): N 119.220 119.220 118.351 0.869 RESID 461 (E): CA 60.044 60.044 59.127 0.917 RESID 461 (E): CB 29.768 29.768 29.019 0.749 RESID 461 (E): H 8.937 8.937 8.233 0.704 RESID 462 (K): N 120.647 120.647 119.494 1.153 RESID 462 (K): HA 4.645 4.645 3.818 0.827 RESID 462 (K): CA 60.536 60.536 58.940 1.596 RESID 462 (K): CB 32.228 32.228 31.839 0.389 RESID 462 (K): H 8.033 8.033 7.757 0.276 RESID 463 (Q): N 121.938 121.938 118.956 2.982 RESID 463 (Q): HA 4.400 4.400 3.482 0.918 RESID 463 (Q): CA 59.395 59.395 58.627 0.768 RESID 463 (Q): CB 32.214 32.214 28.459 3.755 RESID 463 (Q): H 8.372 8.372 8.439 -0.067 RESID 464 (Y): N 117.422 117.422 119.523 -2.101 RESID 464 (Y): HA 4.616 4.616 4.016 0.600 RESID 464 (Y): CA 61.677 61.677 61.089 0.588 RESID 464 (Y): CB 38.859 38.859 38.079 0.780 RESID 464 (Y): H 8.221 8.221 7.523 0.698 RESID 465 (A): N 120.655 120.655 118.500 2.155 RESID 465 (A): HA 3.715 3.715 4.032 -0.317 RESID 465 (A): CA 55.913 55.913 54.817 1.096 RESID 465 (A): CB 18.802 18.802 18.242 0.560 RESID 465 (A): H 8.637 8.637 7.684 0.953 RESID 466 (H): N 112.871 112.871 117.742 -4.871 RESID 466 (H): HA 4.141 4.141 4.543 -0.402 RESID 466 (H): CA 60.627 60.627 57.906 2.721 RESID 466 (H): CB 28.858 28.858 29.684 -0.826 RESID 466 (H): H 7.852 7.852 7.658 0.194 RESID 467 (W): N 121.317 121.317 118.598 2.719 RESID 467 (W): HA 3.695 3.695 4.614 -0.919 RESID 467 (W): CA 62.342 62.342 60.465 1.877 RESID 467 (W): CB 27.505 27.505 29.206 -1.701 RESID 467 (W): H 8.668 8.668 7.896 0.772 RESID 468 (M): N 122.346 122.346 120.041 2.305 RESID 468 (M): HA 4.086 4.086 4.074 0.012 RESID 468 (M): CA 58.743 58.743 58.542 0.201 RESID 468 (M): CB 31.402 31.402 31.391 0.011 RESID 468 (M): H 9.790 9.790 8.177 1.613 RESID 469 (A): N 119.758 119.758 120.575 -0.817 RESID 469 (A): HA 3.705 3.705 4.165 -0.460 RESID 469 (A): CA 56.129 56.129 54.318 1.811 RESID 469 (A): CB 20.405 20.405 18.414 1.991 RESID 469 (A): H 7.702 7.702 7.749 -0.047 RESID 470 (A): N 119.233 119.233 122.639 -3.406 RESID 470 (A): HA 3.546 3.546 3.873 -0.327 RESID 470 (A): CA 55.821 55.821 55.283 0.538 RESID 470 (A): CB 16.732 16.732 18.155 -1.423 RESID 470 (A): H 7.156 7.156 7.846 -0.690 RESID 471 (C): N 116.736 116.736 115.235 1.501 RESID 471 (C): HA 4.057 4.057 4.062 -0.005 RESID 471 (C): CA 64.571 64.571 61.662 2.909 RESID 471 (C): CB 27.393 27.393 27.541 -0.148 RESID 471 (C): H 8.256 8.256 8.661 -0.405 RESID 472 (R): N 118.644 118.644 121.548 -2.904 RESID 472 (R): HA 3.734 3.734 4.084 -0.350 RESID 472 (R): CA 60.204 60.204 58.830 1.374 RESID 472 (R): CB 30.317 30.317 30.345 -0.028 RESID 472 (R): H 8.403 8.403 7.443 0.960 RESID 473 (L): N 121.877 121.877 119.488 2.389 RESID 473 (L): HA 3.800 3.800 3.920 -0.120 RESID 473 (L): CA 59.855 59.855 57.543 2.312 RESID 473 (L): CB 40.420 40.420 41.206 -0.787 RESID 473 (L): H 7.916 7.916 8.020 -0.103 RESID 474 (A): N 122.765 122.765 121.764 1.001 RESID 474 (A): HA 4.480 4.480 3.975 0.505 RESID 474 (A): CA 55.261 55.261 54.851 0.410 RESID 474 (A): CB 19.875 19.875 18.288 1.587 RESID 474 (A): H 8.393 8.393 8.163 0.230 RESID 475 (S): N 113.613 113.613 114.407 -0.794 RESID 475 (S): HA 4.782 4.782 4.099 0.682 RESID 475 (S): CA 61.090 61.090 61.484 -0.394 RESID 475 (S): CB 63.612 63.612 62.798 0.814 RESID 475 (S): H 8.150 8.150 8.466 -0.316 RESID 476 (K): N 118.734 118.734 117.281 1.453 RESID 476 (K): HA 4.553 4.553 4.345 0.208 RESID 476 (K): CA 55.144 55.144 56.205 -1.061 RESID 476 (K): CB 32.591 32.591 32.138 0.453 RESID 476 (K): H 7.239 7.239 7.515 -0.276 RESID 477 (G): N 107.818 107.818 108.821 -1.003 RESID 477 (G): CA 45.986 45.986 46.311 -0.325 RESID 477 (G): H 8.401 8.401 8.784 -0.383 RESID 478 (K): N 120.938 120.938 122.464 -1.526 RESID 478 (K): HA 4.573 4.573 4.228 0.345 RESID 478 (K): CA 54.847 54.847 55.734 -0.887 RESID 478 (K): CB 35.321 35.321 34.250 1.071 RESID 478 (K): H 8.142 8.142 7.877 0.265 RESID 479 (T): N 108.076 108.076 115.785 -7.709 RESID 479 (T): HA 4.671 4.671 4.288 0.383 RESID 479 (T): CA 59.191 59.191 59.881 -0.690 RESID 479 (T): CB 72.228 72.228 69.950 2.278 RESID 479 (T): H 7.926 7.926 7.548 0.378 RESID 480 (M): N 116.403 116.403 119.473 -3.070 RESID 480 (M): HA 3.352 3.352 3.750 -0.398 RESID 480 (M): CA 57.947 57.947 56.011 1.935 RESID 480 (M): CB 33.920 33.920 31.681 2.239 RESID 480 (M): H 8.899 8.899 8.533 0.366 RESID 481 (A): N 117.786 117.786 121.226 -3.440 RESID 481 (A): HA 4.084 4.084 3.974 0.110 RESID 481 (A): CA 52.595 52.595 54.554 -1.959 RESID 481 (A): CB 19.062 19.062 19.135 -0.073 RESID 481 (A): H 7.645 7.645 8.307 -0.662 RESID 482 (D): N 120.348 120.348 112.933 7.415 RESID 482 (D): CB 44.616 44.616 40.173 4.443 RESID 482 (D): H 7.887 7.887 7.633 0.254 RESID 483 (S): HA 4.223 4.223 4.262 -0.039 RESID 483 (S): CA 61.455 61.455 60.882 0.573 RESID 483 (S): CB 62.996 62.996 63.111 -0.115 RESID 484 (S): N 116.845 116.845 116.683 0.162 RESID 484 (S): HA 4.321 4.321 4.199 0.122 RESID 484 (S): CA 60.584 60.584 61.386 -0.802 RESID 484 (S): CB 64.314 64.314 62.630 1.685 RESID 484 (S): H 8.875 8.875 8.513 0.362 RESID 485 (Y): N 124.153 124.153 120.095 4.058 RESID 485 (Y): HA 3.880 3.880 4.238 -0.358 RESID 485 (Y): CA 63.314 63.314 60.919 2.394 RESID 485 (Y): CB 37.741 37.741 37.939 -0.198 RESID 485 (Y): H 8.018 8.018 8.693 -0.675 RESID 486 (N): N 115.339 115.339 117.710 -2.371 RESID 486 (N): HA 3.941 3.941 4.307 -0.366 RESID 486 (N): CA 56.706 56.706 55.529 1.177 RESID 486 (N): CB 38.056 38.056 38.352 -0.296 RESID 486 (N): H 8.665 8.665 7.829 0.836 RESID 487 (L): N 119.454 119.454 120.339 -0.885 RESID 487 (L): HA 3.938 3.938 4.100 -0.162 RESID 487 (L): CA 57.670 57.670 57.257 0.413 RESID 487 (L): CB 41.568 41.568 41.518 0.050 RESID 487 (L): H 7.105 7.105 8.612 -1.507 RESID 488 (E): N 121.189 121.189 118.554 2.635 RESID 488 (E): HA 4.030 4.030 4.070 -0.040 RESID 488 (E): CA 59.035 59.035 59.577 -0.541 RESID 488 (E): CB 29.085 29.085 29.812 -0.727 RESID 488 (E): H 8.053 8.053 8.115 -0.062 RESID 489 (V): N 119.073 119.073 116.354 2.719 RESID 489 (V): HA 3.018 3.018 3.745 -0.727 RESID 489 (V): CA 67.322 67.322 65.862 1.460 RESID 489 (V): CB 31.659 31.659 31.378 0.281 RESID 489 (V): H 7.769 7.769 7.089 0.680 RESID 490 (Q): N 116.214 116.214 116.645 -0.431 RESID 490 (Q): HA 3.832 3.832 4.062 -0.230 RESID 490 (Q): CA 58.756 58.756 58.192 0.564 RESID 490 (Q): CB 28.112 28.112 28.046 0.066 RESID 490 (Q): H 7.542 7.542 7.733 -0.191 RESID 491 (N): N 120.003 120.003 119.130 0.873 RESID 491 (N): HA 4.419 4.419 4.641 -0.222 RESID 491 (N): CA 56.160 56.160 55.535 0.625 RESID 491 (N): CB 38.060 38.060 38.544 -0.483 RESID 491 (N): H 8.582 8.582 7.634 0.948 RESID 492 (I): N 122.365 122.365 120.615 1.750 RESID 492 (I): CA 65.753 65.753 65.097 0.655 RESID 492 (I): CB 38.146 38.146 37.520 0.626 RESID 492 (I): H 8.186 8.186 7.406 0.780 RESID 493 (L): N 119.597 119.597 120.452 -0.855 RESID 493 (L): HA 4.005 4.005 3.959 0.046 RESID 493 (L): CA 58.859 58.859 58.404 0.455 RESID 493 (L): CB 41.536 41.536 40.361 1.175 RESID 493 (L): H 8.224 8.224 7.872 0.352 RESID 494 (S): N 114.884 114.884 113.787 1.097 RESID 494 (S): HA 4.430 4.430 4.341 0.089 RESID 494 (S): CA 62.072 62.072 61.463 0.609 RESID 494 (S): CB 62.703 62.703 63.169 -0.466 RESID 494 (S): H 8.464 8.464 7.994 0.470 RESID 495 (F): N 123.047 123.047 120.497 2.550 RESID 495 (F): HA 4.377 4.377 4.513 -0.136 RESID 495 (F): CA 60.913 60.913 59.560 1.353 RESID 495 (F): CB 39.050 39.050 39.079 -0.029 RESID 495 (F): H 7.915 7.915 7.859 0.056 RESID 496 (L): N 119.311 119.311 120.147 -0.836 RESID 496 (L): HA 3.905 3.905 4.294 -0.389 RESID 496 (L): CA 57.601 57.601 57.934 -0.333 RESID 496 (L): CB 41.901 41.901 42.014 -0.113 RESID 496 (L): H 8.386 8.386 8.678 -0.292 RESID 497 (K): N 117.550 117.550 117.131 0.419 RESID 497 (K): HA 3.940 3.940 4.217 -0.277 RESID 497 (K): CA 58.275 58.275 58.567 -0.292 RESID 497 (K): CB 32.494 32.494 32.555 -0.061 RESID 497 (K): H 7.670 7.670 7.553 0.117 RESID 498 (M): N 116.106 116.106 117.751 -1.645 RESID 498 (M): HA 4.354 4.354 4.583 -0.229 RESID 498 (M): CA 55.994 55.994 55.046 0.948 RESID 498 (M): CB 32.772 32.772 32.119 0.653 RESID 498 (M): H 7.421 7.421 7.505 -0.084 RESID 499 (Q): N 118.651 118.651 119.134 -0.483 RESID 499 (Q): HA 4.184 4.184 4.200 -0.016 RESID 499 (Q): CA 55.308 55.308 57.794 -2.486 RESID 499 (Q): H 7.617 7.617 7.730 -0.113 N HA C CA CB H RESID 366 (M): -0.198 -0.249 ----- 0.033 -1.390 0.047 RESID 367 (G): 2.617 ----- ----- 0.158 ----- -0.166 RESID 368 (D): -0.009 -0.292 ----- 0.638 -0.210 0.016 RESID 369 (I): 3.155 0.009 ----- -1.676 1.409 0.112 RESID 370 (T): 1.878 -0.027 ----- 0.628 0.194 0.533 RESID 371 (S): 1.704 0.153 ----- -0.869 2.085 -0.203 RESID 372 (I): 5.433 ----- ----- -4.644 2.653 -0.045 RESID 373 (P): ----- -0.230 ----- 1.657 1.431 ----- RESID 374 (E): -3.106 0.066 ----- 0.499 2.442 -0.152 RESID 375 (L): -4.274 -0.096 ----- -1.367 1.472 -0.427 RESID 376 (A): -2.561 0.405 ----- 0.333 -0.587 -0.077 RESID 377 (D): 3.674 -0.458 ----- 0.336 4.063 -0.489 RESID 378 (Y): 1.235 0.635 ----- 1.886 -0.018 1.679 RESID 379 (I): 2.604 0.038 ----- -1.730 -1.027 0.308 RESID 380 (K): -4.423 0.172 ----- 1.383 2.041 -1.037 RESID 381 (V): -0.031 1.326 ----- 1.300 0.055 1.127 RESID 382 (F): 5.075 -0.065 ----- 1.634 2.234 1.786 RESID 383 (K): 6.997 ----- ----- -0.124 -0.685 -0.623 RESID 384 (P): ----- ----- ----- -0.053 -0.083 ----- RESID 385 (K): 4.251 0.110 ----- -0.401 -0.045 0.092 RESID 386 (K): -1.784 0.122 ----- -1.865 0.375 -0.713 RESID 387 (L): 2.448 -0.415 ----- -0.365 -1.374 0.013 RESID 388 (T): 1.414 0.027 ----- -0.826 1.654 -0.096 RESID 389 (L): -2.874 -0.498 ----- 0.356 -0.185 -0.101 RESID 390 (K): 1.439 -0.175 ----- 0.289 0.979 0.241 RESID 391 (G): -1.015 ----- ----- -0.047 ----- -0.267 RESID 392 (Y): -6.828 0.207 ----- -0.727 1.575 -0.312 RESID 393 (K): -3.787 -0.205 ----- 0.015 -0.740 0.342 RESID 394 (Q): -1.388 -0.387 ----- 0.633 1.218 -0.155 RESID 395 (Y): -1.731 0.091 ----- 0.626 0.376 -0.128 RESID 396 (W): -5.738 -0.485 ----- 3.339 0.097 0.857 RESID 397 (C): 5.789 ----- ----- 0.354 1.165 0.184 RESID 398 (T): -3.430 0.481 ----- -2.190 0.825 1.205 RESID 399 (F): -0.871 0.351 ----- -1.125 0.802 0.699 RESID 400 (K): -0.197 -0.241 ----- 0.914 0.003 0.136 RESID 401 (D): 0.509 -0.163 ----- -0.518 -0.415 0.302 RESID 402 (T): -2.976 0.103 ----- -0.342 -0.386 0.086 RESID 403 (S): -0.449 0.544 ----- 1.650 0.265 -0.391 RESID 404 (I): -0.255 0.559 ----- 0.446 1.332 0.389 RESID 405 (S): 5.002 0.285 ----- 0.682 0.361 0.651 RESID 406 (C): -6.415 0.329 ----- -1.146 1.757 0.606 RESID 407 (Y): -4.815 0.417 ----- -0.721 0.057 2.023 RESID 408 (K): -1.038 -0.411 ----- 2.179 -1.505 0.208 RESID 409 (S): -4.995 0.046 ----- -2.044 3.015 -0.717 RESID 410 (K): 0.835 ----- ----- 0.112 0.428 -0.378 RESID 411 (E): -0.776 0.704 ----- -0.036 -0.318 -0.179 RESID 412 (E): -1.062 0.231 ----- -2.200 0.957 -0.711 RESID 413 (S): -1.741 ----- ----- -1.241 -0.369 -1.159 RESID 414 (S): 0.073 -0.125 ----- 1.212 -0.482 0.102 RESID 415 (G): 1.846 ----- ----- -0.646 ----- 0.111 RESID 416 (T): 2.902 ----- ----- ----- 0.027 0.505 RESID 417 (P): ----- 0.397 ----- -0.399 -0.362 ----- RESID 418 (A): 1.516 -0.022 ----- 0.574 -0.666 0.303 RESID 419 (H): -3.643 0.078 ----- -1.134 2.702 -0.709 RESID 420 (Q): 1.397 0.438 ----- 0.393 2.590 -0.113 RESID 421 (M): 0.273 -0.098 ----- 0.736 -0.313 0.785 RESID 422 (N): 4.464 0.231 ----- -0.474 1.038 0.145 RESID 423 (L): 4.963 -0.173 ----- 2.132 1.322 0.769 RESID 424 (R): 0.591 0.333 ----- 1.535 -0.626 0.277 RESID 425 (G): 1.099 ----- ----- 1.145 ----- 0.049 RESID 426 (C): -0.965 0.295 ----- 0.517 -0.240 0.578 RESID 427 (E): -1.514 0.145 ----- 0.047 -0.344 -0.411 RESID 428 (V): 4.628 0.343 ----- -0.054 0.484 0.139 RESID 429 (T): 1.743 ----- ----- -1.248 2.269 0.935 RESID 430 (P): ----- -0.027 ----- 0.391 0.764 ----- RESID 431 (D): 0.356 -0.270 ----- 0.259 -1.814 -0.350 RESID 432 (V): -1.612 -0.159 ----- 0.099 -0.012 0.042 RESID 433 (N): -2.621 -0.265 ----- 1.129 0.484 0.469 RESID 434 (I): 2.324 -0.494 ----- 2.269 -0.611 0.066 RESID 435 (S): 1.577 ----- ----- 0.918 -0.565 0.041 RESID 436 (G): 2.229 ----- ----- 0.387 ----- -0.402 RESID 437 (Q): -0.048 -0.206 ----- 0.349 1.156 0.570 RESID 438 (K): -1.194 -0.118 ----- 0.800 2.015 -0.185 RESID 439 (F): 4.392 -0.057 ----- -0.493 1.550 1.378 RESID 440 (N): -0.714 ----- ----- -0.145 -0.302 -0.421 RESID 441 (I): -0.617 0.034 ----- 1.211 4.660 0.700 RESID 442 (K): -2.331 -0.209 ----- 2.089 -0.586 0.458 RESID 443 (L): -0.588 0.293 ----- 0.112 0.246 1.269 RESID 444 (L): -1.887 -0.194 ----- 0.329 -2.987 0.420 RESID 445 (I): 3.783 ----- ----- -0.013 -0.906 0.998 RESID 446 (P): ----- 0.160 ----- 1.788 0.298 ----- RESID 447 (V): 2.955 -0.001 ----- 0.406 1.146 0.279 RESID 448 (A): 2.674 -0.182 ----- 1.143 -0.568 0.160 RESID 449 (E): -3.663 0.154 ----- -0.594 -0.630 -0.230 RESID 450 (G): 2.938 ----- ----- 0.998 ----- -0.072 RESID 451 (M): 0.986 0.200 ----- -1.418 -0.884 0.291 RESID 452 (N): 0.302 0.046 ----- -0.991 1.834 0.465 RESID 453 (E): 2.048 1.242 ----- -0.985 2.038 0.140 RESID 454 (I): 2.788 1.568 ----- 1.982 1.640 0.747 RESID 455 (W): 3.214 -0.556 ----- -1.732 0.067 1.292 RESID 456 (L): -0.746 0.724 ----- 0.331 0.101 1.174 RESID 457 (R): 2.521 0.945 ----- -0.657 1.587 1.527 RESID 458 (C): 5.175 -0.683 ----- 1.259 0.472 0.225 RESID 459 (D): -0.728 -0.086 ----- 1.235 0.915 -0.183 RESID 460 (N): -5.411 -0.020 ----- -0.568 1.767 -0.379 RESID 461 (E): 0.869 ----- ----- 0.917 0.749 0.704 RESID 462 (K): 1.153 0.827 ----- 1.596 0.389 0.276 RESID 463 (Q): 2.982 0.918 ----- 0.768 3.755 -0.067 RESID 464 (Y): -2.101 0.600 ----- 0.588 0.780 0.698 RESID 465 (A): 2.155 -0.317 ----- 1.096 0.560 0.953 RESID 466 (H): -4.871 -0.402 ----- 2.721 -0.826 0.194 RESID 467 (W): 2.719 -0.919 ----- 1.877 -1.701 0.772 RESID 468 (M): 2.305 0.012 ----- 0.201 0.011 1.613 RESID 469 (A): -0.817 -0.460 ----- 1.811 1.991 -0.047 RESID 470 (A): -3.406 -0.327 ----- 0.538 -1.423 -0.690 RESID 471 (C): 1.501 -0.005 ----- 2.909 -0.148 -0.405 RESID 472 (R): -2.904 -0.350 ----- 1.374 -0.028 0.960 RESID 473 (L): 2.389 -0.120 ----- 2.312 -0.787 -0.103 RESID 474 (A): 1.001 0.505 ----- 0.410 1.587 0.230 RESID 475 (S): -0.794 0.682 ----- -0.394 0.814 -0.316 RESID 476 (K): 1.453 0.208 ----- -1.061 0.453 -0.276 RESID 477 (G): -1.003 ----- ----- -0.325 ----- -0.383 RESID 478 (K): -1.526 0.345 ----- -0.887 1.071 0.265 RESID 479 (T): -7.709 0.383 ----- -0.690 2.278 0.378 RESID 480 (M): -3.070 -0.398 ----- 1.935 2.239 0.366 RESID 481 (A): -3.440 0.110 ----- -1.959 -0.073 -0.662 RESID 482 (D): 7.415 ----- ----- ----- 4.443 0.254 RESID 483 (S): ----- -0.039 ----- 0.573 -0.115 ----- RESID 484 (S): 0.162 0.122 ----- -0.802 1.685 0.362 RESID 485 (Y): 4.058 -0.358 ----- 2.394 -0.198 -0.675 RESID 486 (N): -2.371 -0.366 ----- 1.177 -0.296 0.836 RESID 487 (L): -0.885 -0.162 ----- 0.413 0.050 -1.507 RESID 488 (E): 2.635 -0.040 ----- -0.541 -0.727 -0.062 RESID 489 (V): 2.719 -0.727 ----- 1.460 0.281 0.680 RESID 490 (Q): -0.431 -0.230 ----- 0.564 0.066 -0.191 RESID 491 (N): 0.873 -0.222 ----- 0.625 -0.483 0.948 RESID 492 (I): 1.750 ----- ----- 0.655 0.626 0.780 RESID 493 (L): -0.855 0.046 ----- 0.455 1.175 0.352 RESID 494 (S): 1.097 0.089 ----- 0.609 -0.466 0.470 RESID 495 (F): 2.550 -0.136 ----- 1.353 -0.029 0.056 RESID 496 (L): -0.836 -0.389 ----- -0.333 -0.113 -0.292 RESID 497 (K): 0.419 -0.277 ----- -0.292 -0.061 0.117 RESID 498 (M): -1.645 -0.229 ----- 0.948 0.653 -0.084 RESID 499 (Q): -0.483 -0.016 ----- -2.486 ----- -0.113 DATA CS_STAT_INFO N RMS: 2.926 ppm Count: 128 Average Difference: -0.217 +/- 2.930 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 128 Average Difference: -0.040 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 133 Average Difference: -0.252 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 127 Average Difference: -0.537 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 128 Average Difference: -0.199 +/- 0.607 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.664 -0.539 RESID 365 (H): CA 55.015 55.015 56.079 -1.064 RESID 365 (H): CB 31.929 31.929 31.205 0.724 RESID 366 (M): N 120.431 120.431 120.169 0.262 RESID 366 (M): HA 4.345 4.345 4.245 0.100 RESID 366 (M): CA 55.337 55.337 55.743 -0.406 RESID 366 (M): CB 32.668 32.668 32.072 0.596 RESID 366 (M): H 8.373 8.373 8.012 0.361 RESID 367 (G): N 109.318 109.318 109.380 -0.062 RESID 367 (G): CA 45.457 45.457 44.357 1.100 RESID 367 (G): H 8.224 8.224 7.772 0.452 RESID 368 (D): N 120.307 120.307 119.720 0.587 RESID 368 (D): HA 4.600 4.600 4.751 -0.151 RESID 368 (D): CA 54.513 54.513 53.474 1.038 RESID 368 (D): CB 41.326 41.326 42.592 -1.266 RESID 368 (D): H 8.199 8.199 8.192 0.007 RESID 369 (I): N 120.668 120.668 117.845 2.823 RESID 369 (I): HA 4.218 4.218 3.921 0.297 RESID 369 (I): CA 61.584 61.584 62.236 -0.652 RESID 369 (I): CB 38.768 38.768 37.438 1.330 RESID 369 (I): H 8.138 8.138 8.353 -0.215 RESID 370 (T): N 117.564 117.564 108.515 9.049 RESID 370 (T): HA 4.322 4.322 3.983 0.339 RESID 370 (T): CA 62.332 62.332 63.092 -0.760 RESID 370 (T): CB 69.946 69.946 68.642 1.304 RESID 370 (T): H 8.230 8.230 7.651 0.579 RESID 371 (S): N 118.467 118.467 112.787 5.680 RESID 371 (S): HA 4.445 4.445 4.054 0.391 RESID 371 (S): CA 58.274 58.274 59.638 -1.364 RESID 371 (S): CB 63.996 63.996 62.166 1.830 RESID 371 (S): H 8.158 8.158 8.724 -0.566 RESID 372 (I): N 123.959 123.959 117.761 6.198 RESID 372 (I): CA 58.716 58.716 64.118 -5.402 RESID 372 (I): CB 38.919 38.919 36.455 2.464 RESID 372 (I): H 8.112 8.112 7.768 0.344 RESID 373 (P): HA 4.352 4.352 4.625 -0.273 RESID 373 (P): CA 63.181 63.181 61.541 1.640 RESID 373 (P): CB 31.707 31.707 29.940 1.767 RESID 374 (E): N 119.349 119.349 121.016 -1.667 RESID 374 (E): HA 4.787 4.787 4.579 0.208 RESID 374 (E): CA 55.317 55.317 55.335 -0.018 RESID 374 (E): CB 33.591 33.591 30.882 2.709 RESID 374 (E): H 8.017 8.017 7.955 0.062 RESID 375 (L): N 122.288 122.288 125.761 -3.473 RESID 375 (L): HA 4.478 4.478 4.416 0.062 RESID 375 (L): CA 53.930 53.930 54.917 -0.987 RESID 375 (L): CB 44.656 44.656 42.901 1.756 RESID 375 (L): H 8.036 8.036 8.521 -0.485 RESID 376 (A): N 125.461 125.461 127.206 -1.745 RESID 376 (A): HA 5.246 5.246 4.749 0.497 RESID 376 (A): CA 51.745 51.745 51.644 0.101 RESID 376 (A): CB 21.586 21.586 21.946 -0.360 RESID 376 (A): H 8.181 8.181 7.931 0.250 RESID 377 (D): N 122.242 122.242 118.387 3.855 RESID 377 (D): HA 4.319 4.319 4.476 -0.157 RESID 377 (D): CA 53.752 53.752 53.219 0.533 RESID 377 (D): CB 46.639 46.639 43.781 2.858 RESID 377 (D): H 8.326 8.326 8.519 -0.193 RESID 378 (Y): N 118.961 118.961 118.803 0.158 RESID 378 (Y): HA 5.391 5.391 4.707 0.684 RESID 378 (Y): CA 59.581 59.581 58.711 0.870 RESID 378 (Y): CB 39.023 39.023 38.992 0.031 RESID 378 (Y): H 8.869 8.869 8.055 0.814 RESID 379 (I): N 125.214 125.214 120.647 4.567 RESID 379 (I): HA 4.330 4.330 4.463 -0.133 RESID 379 (I): CA 58.732 58.732 59.858 -1.127 RESID 379 (I): CB 40.976 40.976 42.779 -1.803 RESID 379 (I): H 8.608 8.608 8.407 0.201 RESID 380 (K): N 122.917 122.917 124.352 -1.435 RESID 380 (K): HA 5.112 5.112 5.196 -0.084 RESID 380 (K): CA 55.836 55.836 54.864 0.972 RESID 380 (K): CB 35.025 35.025 35.867 -0.841 RESID 380 (K): H 7.424 7.424 8.396 -0.972 RESID 381 (V): N 122.839 122.839 122.571 0.268 RESID 381 (V): HA 5.263 5.263 4.432 0.831 RESID 381 (V): CA 61.516 61.516 59.475 2.041 RESID 381 (V): CB 35.148 35.148 35.165 -0.017 RESID 381 (V): H 9.223 9.223 8.027 1.196 RESID 382 (F): N 129.509 129.509 125.745 3.764 RESID 382 (F): HA 4.843 4.843 4.523 0.320 RESID 382 (F): CA 55.505 55.505 55.303 0.202 RESID 382 (F): CB 42.862 42.862 38.743 4.119 RESID 382 (F): H 9.451 9.451 8.486 0.965 RESID 383 (K): N 126.417 126.417 127.389 -0.972 RESID 383 (K): CA 52.841 52.841 53.190 -0.349 RESID 383 (K): CB 33.219 33.219 31.217 2.002 RESID 383 (K): H 7.582 7.582 8.233 -0.651 RESID 384 (P): CA 63.697 63.697 62.977 0.720 RESID 384 (P): CB 31.969 31.969 31.789 0.180 RESID 385 (K): N 118.026 118.026 116.690 1.336 RESID 385 (K): HA 4.215 4.215 4.015 0.200 RESID 385 (K): CA 56.345 56.345 56.872 -0.527 RESID 385 (K): CB 33.033 33.033 32.298 0.735 RESID 385 (K): H 8.138 8.138 7.626 0.512 RESID 386 (K): N 120.816 120.816 122.239 -1.423 RESID 386 (K): HA 4.186 4.186 4.139 0.047 RESID 386 (K): CA 56.862 56.862 57.725 -0.863 RESID 386 (K): CB 32.827 32.827 32.606 0.221 RESID 386 (K): H 7.727 7.727 8.255 -0.528 RESID 387 (L): N 121.214 121.214 119.910 1.304 RESID 387 (L): HA 4.168 4.168 4.426 -0.258 RESID 387 (L): CA 56.508 56.508 56.486 0.021 RESID 387 (L): CB 41.642 41.642 43.011 -1.369 RESID 387 (L): H 8.241 8.241 7.920 0.321 RESID 388 (T): N 112.798 112.798 109.053 3.745 RESID 388 (T): HA 4.313 4.313 4.378 -0.065 RESID 388 (T): CA 61.795 61.795 62.055 -0.260 RESID 388 (T): CB 69.875 69.875 67.766 2.109 RESID 388 (T): H 7.700 7.700 7.650 0.050 RESID 389 (L): N 124.091 124.091 121.232 2.859 RESID 389 (L): HA 4.354 4.354 4.564 -0.210 RESID 389 (L): CA 55.533 55.533 55.620 -0.087 RESID 389 (L): CB 42.298 42.298 40.958 1.340 RESID 389 (L): H 8.260 8.260 7.968 0.292 RESID 390 (K): N 121.153 121.153 119.949 1.204 RESID 390 (K): HA 4.320 4.320 4.437 -0.117 RESID 390 (K): CA 56.211 56.211 56.156 0.055 RESID 390 (K): CB 33.675 33.675 32.853 0.822 RESID 390 (K): H 8.202 8.202 8.251 -0.049 RESID 391 (G): N 107.270 107.270 110.323 -3.053 RESID 391 (G): CA 44.875 44.875 45.843 -0.968 RESID 391 (G): H 7.876 7.876 7.876 -0.000 RESID 392 (Y): N 118.471 118.471 120.266 -1.795 RESID 392 (Y): HA 4.446 4.446 4.302 0.144 RESID 392 (Y): CA 59.047 59.047 60.051 -1.004 RESID 392 (Y): CB 39.825 39.825 36.785 3.040 RESID 392 (Y): H 8.183 8.183 8.409 -0.226 RESID 393 (K): N 122.833 122.833 120.436 2.397 RESID 393 (K): HA 4.515 4.515 4.690 -0.175 RESID 393 (K): CA 55.174 55.174 55.084 0.090 RESID 393 (K): CB 35.720 35.720 34.333 1.387 RESID 393 (K): H 8.731 8.731 7.659 1.072 RESID 394 (Q): N 124.759 124.759 119.250 5.509 RESID 394 (Q): HA 4.678 4.678 4.960 -0.282 RESID 394 (Q): CA 56.607 56.607 54.271 2.336 RESID 394 (Q): CB 31.048 31.048 29.773 1.275 RESID 394 (Q): H 8.776 8.776 8.405 0.371 RESID 395 (Y): N 125.112 125.112 124.433 0.679 RESID 395 (Y): HA 5.074 5.074 4.224 0.850 RESID 395 (Y): CA 57.164 57.164 57.641 -0.477 RESID 395 (Y): CB 42.672 42.672 39.380 3.292 RESID 395 (Y): H 8.774 8.774 7.868 0.906 RESID 396 (W): N 122.638 122.638 125.291 -2.653 RESID 396 (W): HA 4.682 4.682 5.310 -0.628 RESID 396 (W): CA 57.218 57.218 53.855 3.364 RESID 396 (W): CB 29.504 29.504 28.474 1.030 RESID 396 (W): H 8.975 8.975 8.207 0.768 RESID 397 (C): N 127.146 127.146 125.316 1.830 RESID 397 (C): CA 57.367 57.367 57.773 -0.406 RESID 397 (C): CB 31.706 31.706 30.202 1.504 RESID 397 (C): H 8.804 8.804 9.027 -0.223 RESID 398 (T): N 110.578 110.578 116.188 -5.610 RESID 398 (T): HA 5.358 5.358 4.974 0.384 RESID 398 (T): CA 58.704 58.704 60.908 -2.204 RESID 398 (T): CB 71.833 71.833 71.183 0.650 RESID 398 (T): H 9.090 9.090 8.201 0.889 RESID 399 (F): N 127.322 127.322 128.059 -0.737 RESID 399 (F): HA 4.953 4.953 4.683 0.270 RESID 399 (F): CA 56.246 56.246 57.677 -1.431 RESID 399 (F): CB 42.185 42.185 39.770 2.415 RESID 399 (F): H 8.846 8.846 8.292 0.554 RESID 400 (K): N 125.391 125.391 127.154 -1.763 RESID 400 (K): HA 4.527 4.527 4.421 0.106 RESID 400 (K): CA 55.977 55.977 55.819 0.158 RESID 400 (K): CB 35.915 35.915 33.285 2.630 RESID 400 (K): H 8.252 8.252 7.706 0.546 RESID 401 (D): N 125.083 125.083 118.572 6.511 RESID 401 (D): HA 4.078 4.078 4.391 -0.313 RESID 401 (D): CA 57.483 57.483 57.627 -0.144 RESID 401 (D): CB 39.521 39.521 40.884 -1.363 RESID 401 (D): H 9.408 9.408 8.702 0.706 RESID 402 (T): N 112.024 112.024 104.057 7.967 RESID 402 (T): HA 4.767 4.767 4.455 0.312 RESID 402 (T): CA 60.811 60.811 62.873 -2.062 RESID 402 (T): CB 68.823 68.823 70.791 -1.968 RESID 402 (T): H 8.224 8.224 7.812 0.412 RESID 403 (S): N 116.142 116.142 115.927 0.215 RESID 403 (S): HA 5.428 5.428 4.690 0.738 RESID 403 (S): CA 58.297 58.297 57.005 1.292 RESID 403 (S): CB 66.409 66.409 65.385 1.024 RESID 403 (S): H 8.197 8.197 7.523 0.674 RESID 404 (I): N 122.292 122.292 121.170 1.122 RESID 404 (I): HA 4.929 4.929 4.577 0.352 RESID 404 (I): CA 59.804 59.804 58.970 0.834 RESID 404 (I): CB 41.420 41.420 41.298 0.122 RESID 404 (I): H 8.411 8.411 7.867 0.544 RESID 405 (S): N 122.244 122.244 118.791 3.453 RESID 405 (S): HA 4.966 4.966 4.654 0.312 RESID 405 (S): CA 57.735 57.735 57.124 0.611 RESID 405 (S): CB 65.388 65.388 65.257 0.131 RESID 405 (S): H 8.752 8.752 8.278 0.474 RESID 406 (C): N 120.004 120.004 120.490 -0.486 RESID 406 (C): HA 4.967 4.967 4.389 0.578 RESID 406 (C): CA 57.058 57.058 57.317 -0.259 RESID 406 (C): CB 29.440 29.440 28.844 0.596 RESID 406 (C): H 8.470 8.470 8.251 0.219 RESID 407 (Y): N 122.704 122.704 125.535 -2.831 RESID 407 (Y): HA 5.023 5.023 5.021 0.002 RESID 407 (Y): CA 56.983 56.983 55.901 1.082 RESID 407 (Y): CB 41.574 41.574 40.156 1.418 RESID 407 (Y): H 10.013 10.013 8.770 1.243 RESID 408 (K): N 121.897 121.897 122.196 -0.299 RESID 408 (K): HA 4.346 4.346 4.479 -0.133 RESID 408 (K): CA 60.019 60.019 56.357 3.662 RESID 408 (K): CB 32.712 32.712 33.001 -0.289 RESID 408 (K): H 9.734 9.734 8.800 0.934 RESID 409 (S): N 106.720 106.720 113.426 -6.706 RESID 409 (S): HA 4.776 4.776 4.966 -0.190 RESID 409 (S): CA 57.180 57.180 57.719 -0.539 RESID 409 (S): CB 65.870 65.870 65.744 0.126 RESID 409 (S): H 7.518 7.518 7.788 -0.270 RESID 410 (K): N 122.302 122.302 121.571 0.731 RESID 410 (K): CA 59.234 59.234 57.693 1.541 RESID 410 (K): CB 32.299 32.299 32.029 0.271 RESID 410 (K): H 8.195 8.195 8.867 -0.672 RESID 411 (E): N 118.983 118.983 119.560 -0.577 RESID 411 (E): HA 4.782 4.782 4.212 0.570 RESID 411 (E): CA 59.535 59.535 58.696 0.839 RESID 411 (E): CB 28.688 28.688 29.628 -0.940 RESID 411 (E): H 8.752 8.752 8.418 0.334 RESID 412 (E): N 118.384 118.384 118.395 -0.011 RESID 412 (E): HA 4.493 4.493 4.270 0.223 RESID 412 (E): CA 55.789 55.789 57.458 -1.669 RESID 412 (E): CB 30.005 30.005 29.400 0.605 RESID 412 (E): H 7.234 7.234 8.057 -0.823 RESID 413 (S): N 114.767 114.767 113.691 1.076 RESID 413 (S): CA 59.764 59.764 60.303 -0.540 RESID 413 (S): CB 62.965 62.965 63.182 -0.217 RESID 413 (S): H 7.382 7.382 7.817 -0.435 RESID 414 (S): N 114.496 114.496 112.456 2.040 RESID 414 (S): HA 4.560 4.560 4.619 -0.059 RESID 414 (S): CA 58.574 58.574 58.428 0.146 RESID 414 (S): CB 63.829 63.829 65.483 -1.654 RESID 414 (S): H 7.682 7.682 7.610 0.072 RESID 415 (G): N 111.107 111.107 111.822 -0.715 RESID 415 (G): CA 44.233 44.233 45.184 -0.951 RESID 415 (G): H 7.918 7.918 7.589 0.329 RESID 416 (T): N 120.214 120.214 117.726 2.488 RESID 416 (T): CB 70.035 70.035 70.993 -0.957 RESID 416 (T): H 8.622 8.622 8.152 0.470 RESID 417 (P): HA 4.475 4.475 4.555 -0.080 RESID 417 (P): CA 63.045 63.045 62.502 0.542 RESID 417 (P): CB 31.578 31.578 32.400 -0.822 RESID 418 (A): N 125.591 125.591 123.978 1.613 RESID 418 (A): HA 3.956 3.956 4.142 -0.186 RESID 418 (A): CA 54.535 54.535 53.987 0.548 RESID 418 (A): CB 18.907 18.907 19.477 -0.570 RESID 418 (A): H 8.288 8.288 8.279 0.009 RESID 419 (H): N 108.119 108.119 116.075 -7.956 RESID 419 (H): HA 4.622 4.622 4.687 -0.065 RESID 419 (H): CA 54.580 54.580 56.520 -1.940 RESID 419 (H): CB 34.219 34.219 32.509 1.710 RESID 419 (H): H 7.072 7.072 7.645 -0.573 RESID 420 (Q): N 123.083 123.083 123.535 -0.452 RESID 420 (Q): HA 5.155 5.155 4.922 0.233 RESID 420 (Q): CA 55.504 55.504 54.437 1.067 RESID 420 (Q): CB 32.490 32.490 30.023 2.467 RESID 420 (Q): H 8.669 8.669 8.127 0.542 RESID 421 (M): N 122.330 122.330 118.875 3.455 RESID 421 (M): HA 4.621 4.621 4.708 -0.087 RESID 421 (M): CA 54.892 54.892 54.451 0.441 RESID 421 (M): CB 35.650 35.650 35.936 -0.286 RESID 421 (M): H 8.995 8.995 8.235 0.760 RESID 422 (N): N 123.220 123.220 119.438 3.782 RESID 422 (N): HA 4.948 4.948 4.590 0.358 RESID 422 (N): CA 52.631 52.631 52.748 -0.117 RESID 422 (N): CB 38.739 38.739 37.659 1.080 RESID 422 (N): H 8.728 8.728 8.533 0.195 RESID 423 (L): N 126.072 126.072 122.066 4.006 RESID 423 (L): HA 4.116 4.116 4.106 0.010 RESID 423 (L): CA 56.613 56.613 56.191 0.422 RESID 423 (L): CB 42.457 42.457 41.538 0.918 RESID 423 (L): H 8.942 8.942 7.898 1.044 RESID 424 (R): N 121.977 121.977 117.277 4.700 RESID 424 (R): HA 4.372 4.372 4.002 0.370 RESID 424 (R): CA 59.034 59.034 56.959 2.075 RESID 424 (R): CB 29.610 29.610 30.002 -0.392 RESID 424 (R): H 8.000 8.000 7.880 0.120 RESID 425 (G): N 114.852 114.852 111.047 3.805 RESID 425 (G): CA 45.810 45.810 45.163 0.647 RESID 425 (G): H 9.033 9.033 8.884 0.149 RESID 426 (C): N 117.102 117.102 118.804 -1.702 RESID 426 (C): HA 4.899 4.899 4.271 0.628 RESID 426 (C): CA 57.760 57.760 57.922 -0.162 RESID 426 (C): CB 28.824 28.824 26.799 2.025 RESID 426 (C): H 8.248 8.248 7.885 0.363 RESID 427 (E): N 119.501 119.501 124.157 -4.656 RESID 427 (E): HA 4.777 4.777 4.317 0.460 RESID 427 (E): CA 55.391 55.391 55.885 -0.494 RESID 427 (E): CB 31.938 31.938 31.688 0.250 RESID 427 (E): H 8.449 8.449 8.763 -0.314 RESID 428 (V): N 125.286 125.286 121.183 4.103 RESID 428 (V): HA 4.890 4.890 4.517 0.373 RESID 428 (V): CA 60.752 60.752 61.011 -0.259 RESID 428 (V): CB 33.975 33.975 34.882 -0.907 RESID 428 (V): H 8.624 8.624 8.428 0.196 RESID 429 (T): N 124.132 124.132 123.485 0.647 RESID 429 (T): CA 59.338 59.338 59.534 -0.196 RESID 429 (T): CB 72.021 72.021 69.322 2.699 RESID 429 (T): H 9.247 9.247 8.407 0.840 RESID 430 (P): HA 4.649 4.649 4.601 0.048 RESID 430 (P): CA 62.738 62.738 62.816 -0.078 RESID 430 (P): CB 33.568 33.568 32.053 1.515 RESID 431 (D): N 122.066 122.066 124.308 -2.242 RESID 431 (D): HA 4.647 4.647 4.735 -0.088 RESID 431 (D): CA 54.669 54.669 54.701 -0.032 RESID 431 (D): CB 42.105 42.105 42.184 -0.078 RESID 431 (D): H 8.250 8.250 8.456 -0.206 RESID 432 (V): N 121.874 121.874 122.762 -0.888 RESID 432 (V): HA 4.499 4.499 4.533 -0.034 RESID 432 (V): CA 60.088 60.088 59.537 0.551 RESID 432 (V): CB 35.032 35.032 34.526 0.506 RESID 432 (V): H 8.305 8.305 8.007 0.298 RESID 433 (N): N 124.366 124.366 126.261 -1.895 RESID 433 (N): HA 4.682 4.682 4.920 -0.238 RESID 433 (N): CA 52.761 52.761 52.366 0.395 RESID 433 (N): CB 40.279 40.279 40.975 -0.696 RESID 433 (N): H 8.637 8.637 8.063 0.574 RESID 434 (I): N 126.786 126.786 122.963 3.823 RESID 434 (I): HA 3.371 3.371 3.734 -0.363 RESID 434 (I): CA 64.518 64.518 63.343 1.175 RESID 434 (I): CB 37.175 37.175 37.977 -0.802 RESID 434 (I): H 8.943 8.943 8.689 0.254 RESID 435 (S): N 118.305 118.305 116.551 1.754 RESID 435 (S): CA 61.633 61.633 61.029 0.604 RESID 435 (S): CB 62.435 62.435 63.019 -0.584 RESID 435 (S): H 8.578 8.578 8.503 0.075 RESID 436 (G): N 107.443 107.443 104.535 2.908 RESID 436 (G): CA 44.861 44.861 44.578 0.283 RESID 436 (G): H 7.620 7.620 7.795 -0.175 RESID 437 (Q): N 116.895 116.895 115.981 0.914 RESID 437 (Q): HA 3.290 3.290 3.360 -0.070 RESID 437 (Q): CA 56.701 56.701 56.283 0.418 RESID 437 (Q): CB 26.745 26.745 25.480 1.265 RESID 437 (Q): H 7.798 7.798 7.646 0.152 RESID 438 (K): N 119.308 119.308 119.392 -0.084 RESID 438 (K): HA 4.142 4.142 4.231 -0.089 RESID 438 (K): CA 55.043 55.043 56.057 -1.014 RESID 438 (K): CB 33.945 33.945 31.840 2.106 RESID 438 (K): H 7.522 7.522 7.437 0.085 RESID 439 (F): N 125.905 125.905 124.576 1.329 RESID 439 (F): HA 4.211 4.211 4.054 0.157 RESID 439 (F): CA 55.639 55.639 57.483 -1.844 RESID 439 (F): CB 38.929 38.929 38.796 0.133 RESID 439 (F): H 8.461 8.461 8.155 0.306 RESID 440 (N): N 120.787 120.787 122.276 -1.489 RESID 440 (N): CA 51.913 51.913 52.263 -0.350 RESID 440 (N): CB 40.803 40.803 41.026 -0.223 RESID 440 (N): H 7.638 7.638 8.353 -0.715 RESID 441 (I): N 123.421 123.421 126.179 -2.758 RESID 441 (I): HA 4.171 4.171 4.579 -0.408 RESID 441 (I): CA 61.567 61.567 59.297 2.270 RESID 441 (I): CB 41.487 41.487 40.769 0.718 RESID 441 (I): H 9.550 9.550 8.633 0.917 RESID 442 (K): N 126.267 126.267 129.392 -3.125 RESID 442 (K): HA 4.462 4.462 4.661 -0.199 RESID 442 (K): CA 56.383 56.383 55.463 0.920 RESID 442 (K): CB 32.987 32.987 33.239 -0.252 RESID 442 (K): H 8.703 8.703 8.119 0.584 RESID 443 (L): N 125.194 125.194 126.631 -1.437 RESID 443 (L): HA 5.272 5.272 4.728 0.544 RESID 443 (L): CA 53.349 53.349 53.313 0.036 RESID 443 (L): CB 44.704 44.704 43.218 1.486 RESID 443 (L): H 9.223 9.223 8.787 0.436 RESID 444 (L): N 122.753 122.753 127.666 -4.913 RESID 444 (L): HA 5.014 5.014 5.425 -0.411 RESID 444 (L): CA 53.918 53.918 53.485 0.433 RESID 444 (L): CB 43.624 43.624 46.215 -2.591 RESID 444 (L): H 8.420 8.420 8.309 0.111 RESID 445 (I): N 125.584 125.584 120.438 5.146 RESID 445 (I): CA 58.285 58.285 58.097 0.188 RESID 445 (I): CB 41.036 41.036 41.839 -0.803 RESID 445 (I): H 9.010 9.010 8.690 0.320 RESID 446 (P): HA 4.919 4.919 4.927 -0.008 RESID 446 (P): CA 64.033 64.033 62.373 1.660 RESID 446 (P): CB 31.947 31.947 31.863 0.084 RESID 447 (V): N 119.780 119.780 118.471 1.309 RESID 447 (V): HA 4.503 4.503 4.529 -0.026 RESID 447 (V): CA 60.342 60.342 59.573 0.769 RESID 447 (V): CB 35.266 35.266 34.754 0.512 RESID 447 (V): H 8.304 8.304 8.264 0.040 RESID 448 (A): N 125.178 125.178 122.220 2.958 RESID 448 (A): HA 3.975 3.975 4.122 -0.147 RESID 448 (A): CA 55.561 55.561 54.802 0.759 RESID 448 (A): CB 17.988 17.988 18.245 -0.257 RESID 448 (A): H 8.526 8.526 8.533 -0.007 RESID 449 (E): N 114.625 114.625 117.461 -2.836 RESID 449 (E): HA 4.290 4.290 4.118 0.172 RESID 449 (E): CA 56.731 56.731 57.357 -0.626 RESID 449 (E): CB 29.260 29.260 29.764 -0.504 RESID 449 (E): H 8.402 8.402 8.606 -0.204 RESID 450 (G): N 109.432 109.432 106.356 3.076 RESID 450 (G): CA 45.837 45.837 44.807 1.030 RESID 450 (G): H 7.711 7.711 7.538 0.173 RESID 451 (M): N 121.382 121.382 120.074 1.308 RESID 451 (M): HA 5.076 5.076 5.123 -0.047 RESID 451 (M): CA 53.860 53.860 54.280 -0.420 RESID 451 (M): CB 35.942 35.942 37.562 -1.621 RESID 451 (M): H 8.355 8.355 7.696 0.659 RESID 452 (N): N 123.538 123.538 121.025 2.513 RESID 452 (N): HA 4.953 4.953 4.785 0.168 RESID 452 (N): CA 51.748 51.748 51.660 0.088 RESID 452 (N): CB 40.642 40.642 38.041 2.601 RESID 452 (N): H 9.338 9.338 9.004 0.334 RESID 453 (E): N 125.978 125.978 124.679 1.299 RESID 453 (E): HA 5.344 5.344 4.203 1.141 RESID 453 (E): CA 55.273 55.273 56.727 -1.454 RESID 453 (E): CB 31.743 31.743 29.796 1.947 RESID 453 (E): H 8.168 8.168 7.959 0.209 RESID 454 (I): N 126.776 126.776 125.876 0.900 RESID 454 (I): HA 4.566 4.566 3.811 0.755 RESID 454 (I): CA 60.048 60.048 59.775 0.273 RESID 454 (I): CB 42.262 42.262 41.901 0.360 RESID 454 (I): H 9.000 9.000 7.874 1.126 RESID 455 (W): N 125.987 125.987 121.692 4.295 RESID 455 (W): HA 4.592 4.592 5.078 -0.486 RESID 455 (W): CA 53.790 53.790 55.117 -1.327 RESID 455 (W): CB 31.386 31.386 31.989 -0.603 RESID 455 (W): H 9.278 9.278 7.582 1.696 RESID 456 (L): N 120.912 120.912 117.756 3.156 RESID 456 (L): HA 5.362 5.362 4.646 0.716 RESID 456 (L): CA 53.216 53.216 52.840 0.376 RESID 456 (L): CB 43.594 43.594 44.828 -1.234 RESID 456 (L): H 9.534 9.534 7.862 1.672 RESID 457 (R): N 123.669 123.669 121.745 1.924 RESID 457 (R): HA 5.271 5.271 4.545 0.726 RESID 457 (R): CA 55.417 55.417 55.688 -0.271 RESID 457 (R): CB 33.262 33.262 32.087 1.175 RESID 457 (R): H 9.439 9.439 9.026 0.413 RESID 458 (C): N 125.273 125.273 120.859 4.414 RESID 458 (C): HA 4.698 4.698 4.855 -0.157 RESID 458 (C): CA 58.792 58.792 58.488 0.304 RESID 458 (C): CB 30.403 30.403 29.358 1.045 RESID 458 (C): H 8.652 8.652 8.589 0.063 RESID 459 (D): N 119.661 119.661 121.170 -1.509 RESID 459 (D): HA 4.740 4.740 4.626 0.114 RESID 459 (D): CA 56.228 56.228 54.275 1.953 RESID 459 (D): CB 43.585 43.585 41.814 1.771 RESID 459 (D): H 9.116 9.116 8.692 0.424 RESID 460 (N): N 109.173 109.173 113.346 -4.173 RESID 460 (N): HA 4.372 4.372 4.211 0.161 RESID 460 (N): CA 52.014 52.014 52.254 -0.240 RESID 460 (N): CB 40.811 40.811 38.984 1.827 RESID 460 (N): H 7.054 7.054 7.013 0.041 RESID 461 (E): N 119.220 119.220 118.763 0.457 RESID 461 (E): CA 60.044 60.044 59.524 0.520 RESID 461 (E): CB 29.768 29.768 29.749 0.019 RESID 461 (E): H 8.937 8.937 8.987 -0.050 RESID 462 (K): N 120.647 120.647 119.815 0.832 RESID 462 (K): HA 4.645 4.645 3.981 0.664 RESID 462 (K): CA 60.536 60.536 59.965 0.571 RESID 462 (K): CB 32.228 32.228 31.439 0.789 RESID 462 (K): H 8.033 8.033 8.321 -0.288 RESID 463 (Q): N 121.938 121.938 119.191 2.747 RESID 463 (Q): HA 4.400 4.400 4.233 0.167 RESID 463 (Q): CA 59.395 59.395 59.106 0.289 RESID 463 (Q): CB 32.214 32.214 28.527 3.687 RESID 463 (Q): H 8.372 8.372 7.893 0.479 RESID 464 (Y): N 117.422 117.422 120.194 -2.772 RESID 464 (Y): HA 4.616 4.616 4.127 0.489 RESID 464 (Y): CA 61.677 61.677 61.195 0.482 RESID 464 (Y): CB 38.859 38.859 38.222 0.637 RESID 464 (Y): H 8.221 8.221 7.725 0.496 RESID 465 (A): N 120.655 120.655 118.937 1.718 RESID 465 (A): HA 3.715 3.715 3.973 -0.258 RESID 465 (A): CA 55.913 55.913 55.052 0.861 RESID 465 (A): CB 18.802 18.802 18.210 0.592 RESID 465 (A): H 8.637 8.637 8.247 0.390 RESID 466 (H): N 112.871 112.871 117.970 -5.099 RESID 466 (H): HA 4.141 4.141 4.556 -0.415 RESID 466 (H): CA 60.627 60.627 59.180 1.447 RESID 466 (H): CB 28.858 28.858 30.220 -1.362 RESID 466 (H): H 7.852 7.852 7.697 0.155 RESID 467 (W): N 121.317 121.317 119.684 1.633 RESID 467 (W): HA 3.695 3.695 4.519 -0.824 RESID 467 (W): CA 62.342 62.342 60.388 1.954 RESID 467 (W): CB 27.505 27.505 29.629 -2.124 RESID 467 (W): H 8.668 8.668 8.177 0.491 RESID 468 (M): N 122.346 122.346 119.847 2.499 RESID 468 (M): HA 4.086 4.086 3.983 0.103 RESID 468 (M): CA 58.743 58.743 58.302 0.441 RESID 468 (M): CB 31.402 31.402 31.481 -0.079 RESID 468 (M): H 9.790 9.790 8.279 1.511 RESID 469 (A): N 119.758 119.758 120.131 -0.373 RESID 469 (A): HA 3.705 3.705 4.223 -0.518 RESID 469 (A): CA 56.129 56.129 54.080 2.049 RESID 469 (A): CB 20.405 20.405 18.360 2.045 RESID 469 (A): H 7.702 7.702 7.612 0.090 RESID 470 (A): N 119.233 119.233 122.846 -3.613 RESID 470 (A): HA 3.546 3.546 3.850 -0.304 RESID 470 (A): CA 55.821 55.821 55.483 0.338 RESID 470 (A): CB 16.732 16.732 18.224 -1.492 RESID 470 (A): H 7.156 7.156 7.730 -0.574 RESID 471 (C): N 116.736 116.736 115.508 1.228 RESID 471 (C): HA 4.057 4.057 4.234 -0.177 RESID 471 (C): CA 64.571 64.571 61.209 3.362 RESID 471 (C): CB 27.393 27.393 26.746 0.647 RESID 471 (C): H 8.256 8.256 8.593 -0.337 RESID 472 (R): N 118.644 118.644 121.557 -2.913 RESID 472 (R): HA 3.734 3.734 4.051 -0.317 RESID 472 (R): CA 60.204 60.204 59.253 0.951 RESID 472 (R): CB 30.317 30.317 30.338 -0.021 RESID 472 (R): H 8.403 8.403 7.284 1.119 RESID 473 (L): N 121.877 121.877 118.685 3.192 RESID 473 (L): HA 3.800 3.800 4.133 -0.333 RESID 473 (L): CA 59.855 59.855 58.184 1.671 RESID 473 (L): CB 40.420 40.420 40.909 -0.489 RESID 473 (L): H 7.916 7.916 7.762 0.154 RESID 474 (A): N 122.765 122.765 121.193 1.572 RESID 474 (A): HA 4.480 4.480 3.751 0.729 RESID 474 (A): CA 55.261 55.261 54.690 0.571 RESID 474 (A): CB 19.875 19.875 17.908 1.967 RESID 474 (A): H 8.393 8.393 8.850 -0.457 RESID 475 (S): N 113.613 113.613 111.183 2.430 RESID 475 (S): HA 4.782 4.782 4.394 0.388 RESID 475 (S): CA 61.090 61.090 59.543 1.547 RESID 475 (S): CB 63.612 63.612 63.545 0.067 RESID 475 (S): H 8.150 8.150 7.643 0.507 RESID 476 (K): N 118.734 118.734 118.543 0.191 RESID 476 (K): HA 4.553 4.553 4.195 0.358 RESID 476 (K): CA 55.144 55.144 56.834 -1.690 RESID 476 (K): CB 32.591 32.591 32.140 0.451 RESID 476 (K): H 7.239 7.239 8.146 -0.907 RESID 477 (G): N 107.818 107.818 106.194 1.624 RESID 477 (G): CA 45.986 45.986 45.041 0.945 RESID 477 (G): H 8.401 8.401 7.763 0.638 RESID 478 (K): N 120.938 120.938 121.586 -0.648 RESID 478 (K): HA 4.573 4.573 4.516 0.057 RESID 478 (K): CA 54.847 54.847 53.908 0.939 RESID 478 (K): CB 35.321 35.321 35.058 0.263 RESID 478 (K): H 8.142 8.142 7.692 0.450 RESID 479 (T): N 108.076 108.076 118.010 -9.934 RESID 479 (T): HA 4.671 4.671 3.936 0.735 RESID 479 (T): CA 59.191 59.191 63.135 -3.944 RESID 479 (T): CB 72.228 72.228 68.993 3.236 RESID 479 (T): H 7.926 7.926 8.201 -0.275 RESID 480 (M): N 116.403 116.403 126.817 -10.414 RESID 480 (M): HA 3.352 3.352 4.555 -1.203 RESID 480 (M): CA 57.947 57.947 53.617 4.330 RESID 480 (M): CB 33.920 33.920 33.265 0.655 RESID 480 (M): H 8.899 8.899 8.409 0.490 RESID 481 (A): N 117.786 117.786 124.645 -6.859 RESID 481 (A): HA 4.084 4.084 4.025 0.059 RESID 481 (A): CA 52.595 52.595 52.896 -0.301 RESID 481 (A): CB 19.062 19.062 18.662 0.400 RESID 481 (A): H 7.645 7.645 8.288 -0.643 RESID 482 (D): N 120.348 120.348 118.618 1.730 RESID 482 (D): CB 44.616 44.616 41.400 3.216 RESID 482 (D): H 7.887 7.887 7.299 0.588 RESID 483 (S): HA 4.223 4.223 4.130 0.093 RESID 483 (S): CA 61.455 61.455 62.279 -0.824 RESID 483 (S): CB 62.996 62.996 62.743 0.253 RESID 484 (S): N 116.845 116.845 117.497 -0.652 RESID 484 (S): HA 4.321 4.321 4.147 0.174 RESID 484 (S): CA 60.584 60.584 61.207 -0.623 RESID 484 (S): CB 64.314 64.314 62.603 1.711 RESID 484 (S): H 8.875 8.875 8.107 0.768 RESID 485 (Y): N 124.153 124.153 122.420 1.733 RESID 485 (Y): HA 3.880 3.880 4.338 -0.458 RESID 485 (Y): CA 63.314 63.314 61.041 2.273 RESID 485 (Y): CB 37.741 37.741 38.302 -0.561 RESID 485 (Y): H 8.018 8.018 7.519 0.499 RESID 486 (N): N 115.339 115.339 118.110 -2.771 RESID 486 (N): HA 3.941 3.941 3.955 -0.014 RESID 486 (N): CA 56.706 56.706 55.858 0.848 RESID 486 (N): CB 38.056 38.056 37.624 0.432 RESID 486 (N): H 8.665 8.665 7.626 1.039 RESID 487 (L): N 119.454 119.454 118.625 0.829 RESID 487 (L): HA 3.938 3.938 3.970 -0.032 RESID 487 (L): CA 57.670 57.670 57.986 -0.316 RESID 487 (L): CB 41.568 41.568 41.592 -0.024 RESID 487 (L): H 7.105 7.105 7.868 -0.763 RESID 488 (E): N 121.189 121.189 116.902 4.287 RESID 488 (E): HA 4.030 4.030 3.930 0.100 RESID 488 (E): CA 59.035 59.035 59.038 -0.002 RESID 488 (E): CB 29.085 29.085 29.640 -0.555 RESID 488 (E): H 8.053 8.053 7.301 0.752 RESID 489 (V): N 119.073 119.073 120.142 -1.069 RESID 489 (V): HA 3.018 3.018 3.649 -0.631 RESID 489 (V): CA 67.322 67.322 65.034 2.288 RESID 489 (V): CB 31.659 31.659 31.683 -0.024 RESID 489 (V): H 7.769 7.769 7.198 0.571 RESID 490 (Q): N 116.214 116.214 117.443 -1.229 RESID 490 (Q): HA 3.832 3.832 3.945 -0.113 RESID 490 (Q): CA 58.756 58.756 58.606 0.150 RESID 490 (Q): CB 28.112 28.112 27.666 0.446 RESID 490 (Q): H 7.542 7.542 7.840 -0.298 RESID 491 (N): N 120.003 120.003 118.896 1.107 RESID 491 (N): HA 4.419 4.419 4.548 -0.129 RESID 491 (N): CA 56.160 56.160 56.179 -0.019 RESID 491 (N): CB 38.060 38.060 38.373 -0.313 RESID 491 (N): H 8.582 8.582 7.261 1.321 RESID 492 (I): N 122.365 122.365 120.675 1.690 RESID 492 (I): CA 65.753 65.753 63.593 2.160 RESID 492 (I): CB 38.146 38.146 36.888 1.258 RESID 492 (I): H 8.186 8.186 7.347 0.839 RESID 493 (L): N 119.597 119.597 119.386 0.211 RESID 493 (L): HA 4.005 4.005 4.087 -0.082 RESID 493 (L): CA 58.859 58.859 58.030 0.829 RESID 493 (L): CB 41.536 41.536 41.761 -0.225 RESID 493 (L): H 8.224 8.224 7.954 0.270 RESID 494 (S): N 114.884 114.884 115.112 -0.228 RESID 494 (S): HA 4.430 4.430 4.298 0.132 RESID 494 (S): CA 62.072 62.072 61.227 0.845 RESID 494 (S): CB 62.703 62.703 63.327 -0.624 RESID 494 (S): H 8.464 8.464 7.330 1.134 RESID 495 (F): N 123.047 123.047 121.129 1.918 RESID 495 (F): HA 4.377 4.377 4.252 0.125 RESID 495 (F): CA 60.913 60.913 60.691 0.222 RESID 495 (F): CB 39.050 39.050 38.916 0.133 RESID 495 (F): H 7.915 7.915 8.810 -0.895 RESID 496 (L): N 119.311 119.311 117.116 2.195 RESID 496 (L): HA 3.905 3.905 4.188 -0.283 RESID 496 (L): CA 57.601 57.601 58.011 -0.410 RESID 496 (L): CB 41.901 41.901 41.333 0.569 RESID 496 (L): H 8.386 8.386 7.992 0.394 RESID 497 (K): N 117.550 117.550 118.976 -1.426 RESID 497 (K): HA 3.940 3.940 3.650 0.290 RESID 497 (K): CA 58.275 58.275 57.886 0.389 RESID 497 (K): CB 32.494 32.494 32.106 0.388 RESID 497 (K): H 7.670 7.670 7.497 0.173 RESID 498 (M): N 116.106 116.106 116.782 -0.676 RESID 498 (M): HA 4.354 4.354 4.254 0.100 RESID 498 (M): CA 55.994 55.994 57.811 -1.817 RESID 498 (M): CB 32.772 32.772 32.994 -0.222 RESID 498 (M): H 7.421 7.421 7.319 0.102 RESID 499 (Q): N 118.651 118.651 114.580 4.071 RESID 499 (Q): HA 4.184 4.184 4.393 -0.209 RESID 499 (Q): CA 55.308 55.308 55.346 -0.038 RESID 499 (Q): H 7.617 7.617 7.598 0.019 N HA C CA CB H RESID 366 (M): 0.262 0.100 ----- -0.406 0.596 0.361 RESID 367 (G): -0.062 ----- ----- 1.100 ----- 0.452 RESID 368 (D): 0.587 -0.151 ----- 1.038 -1.266 0.007 RESID 369 (I): 2.823 0.297 ----- -0.652 1.330 -0.215 RESID 370 (T): 9.049 0.339 ----- -0.760 1.304 0.579 RESID 371 (S): 5.680 0.391 ----- -1.364 1.830 -0.566 RESID 372 (I): 6.198 ----- ----- -5.402 2.464 0.344 RESID 373 (P): ----- -0.273 ----- 1.640 1.767 ----- RESID 374 (E): -1.667 0.208 ----- -0.018 2.709 0.062 RESID 375 (L): -3.473 0.062 ----- -0.987 1.756 -0.485 RESID 376 (A): -1.745 0.497 ----- 0.101 -0.360 0.250 RESID 377 (D): 3.855 -0.157 ----- 0.533 2.858 -0.193 RESID 378 (Y): 0.158 0.684 ----- 0.870 0.031 0.814 RESID 379 (I): 4.567 -0.133 ----- -1.127 -1.803 0.201 RESID 380 (K): -1.435 -0.084 ----- 0.972 -0.841 -0.972 RESID 381 (V): 0.268 0.831 ----- 2.041 -0.017 1.196 RESID 382 (F): 3.764 0.320 ----- 0.202 4.119 0.965 RESID 383 (K): -0.972 ----- ----- -0.349 2.002 -0.651 RESID 384 (P): ----- ----- ----- 0.720 0.180 ----- RESID 385 (K): 1.336 0.200 ----- -0.527 0.735 0.512 RESID 386 (K): -1.423 0.047 ----- -0.863 0.221 -0.528 RESID 387 (L): 1.304 -0.258 ----- 0.021 -1.369 0.321 RESID 388 (T): 3.745 -0.065 ----- -0.260 2.109 0.050 RESID 389 (L): 2.859 -0.210 ----- -0.087 1.340 0.292 RESID 390 (K): 1.204 -0.117 ----- 0.055 0.822 -0.049 RESID 391 (G): -3.053 ----- ----- -0.968 ----- -0.000 RESID 392 (Y): -1.795 0.144 ----- -1.004 3.040 -0.226 RESID 393 (K): 2.397 -0.175 ----- 0.090 1.387 1.072 RESID 394 (Q): 5.509 -0.282 ----- 2.336 1.275 0.371 RESID 395 (Y): 0.679 0.850 ----- -0.477 3.292 0.906 RESID 396 (W): -2.653 -0.628 ----- 3.364 1.030 0.768 RESID 397 (C): 1.830 ----- ----- -0.406 1.504 -0.223 RESID 398 (T): -5.610 0.384 ----- -2.204 0.650 0.889 RESID 399 (F): -0.737 0.270 ----- -1.431 2.415 0.554 RESID 400 (K): -1.763 0.106 ----- 0.158 2.630 0.546 RESID 401 (D): 6.511 -0.313 ----- -0.144 -1.363 0.706 RESID 402 (T): 7.967 0.312 ----- -2.062 -1.968 0.412 RESID 403 (S): 0.215 0.738 ----- 1.292 1.024 0.674 RESID 404 (I): 1.122 0.352 ----- 0.834 0.122 0.544 RESID 405 (S): 3.453 0.312 ----- 0.611 0.131 0.474 RESID 406 (C): -0.486 0.578 ----- -0.259 0.596 0.219 RESID 407 (Y): -2.831 0.002 ----- 1.082 1.418 1.243 RESID 408 (K): -0.299 -0.133 ----- 3.662 -0.289 0.934 RESID 409 (S): -6.706 -0.190 ----- -0.539 0.126 -0.270 RESID 410 (K): 0.731 ----- ----- 1.541 0.271 -0.672 RESID 411 (E): -0.577 0.570 ----- 0.839 -0.940 0.334 RESID 412 (E): -0.011 0.223 ----- -1.669 0.605 -0.823 RESID 413 (S): 1.076 ----- ----- -0.540 -0.217 -0.435 RESID 414 (S): 2.040 -0.059 ----- 0.146 -1.654 0.072 RESID 415 (G): -0.715 ----- ----- -0.951 ----- 0.329 RESID 416 (T): 2.488 ----- ----- ----- -0.957 0.470 RESID 417 (P): ----- -0.080 ----- 0.542 -0.822 ----- RESID 418 (A): 1.613 -0.186 ----- 0.548 -0.570 0.009 RESID 419 (H): -7.956 -0.065 ----- -1.940 1.710 -0.573 RESID 420 (Q): -0.452 0.233 ----- 1.067 2.467 0.542 RESID 421 (M): 3.455 -0.087 ----- 0.441 -0.286 0.760 RESID 422 (N): 3.782 0.358 ----- -0.117 1.080 0.195 RESID 423 (L): 4.006 0.010 ----- 0.422 0.918 1.044 RESID 424 (R): 4.700 0.370 ----- 2.075 -0.392 0.120 RESID 425 (G): 3.805 ----- ----- 0.647 ----- 0.149 RESID 426 (C): -1.702 0.628 ----- -0.162 2.025 0.363 RESID 427 (E): -4.656 0.460 ----- -0.494 0.250 -0.314 RESID 428 (V): 4.103 0.373 ----- -0.259 -0.907 0.196 RESID 429 (T): 0.647 ----- ----- -0.196 2.699 0.840 RESID 430 (P): ----- 0.048 ----- -0.078 1.515 ----- RESID 431 (D): -2.242 -0.088 ----- -0.032 -0.078 -0.206 RESID 432 (V): -0.888 -0.034 ----- 0.551 0.506 0.298 RESID 433 (N): -1.895 -0.238 ----- 0.395 -0.696 0.574 RESID 434 (I): 3.823 -0.363 ----- 1.175 -0.802 0.254 RESID 435 (S): 1.754 ----- ----- 0.604 -0.584 0.075 RESID 436 (G): 2.908 ----- ----- 0.283 ----- -0.175 RESID 437 (Q): 0.914 -0.070 ----- 0.418 1.265 0.152 RESID 438 (K): -0.084 -0.089 ----- -1.014 2.106 0.085 RESID 439 (F): 1.329 0.157 ----- -1.844 0.133 0.306 RESID 440 (N): -1.489 ----- ----- -0.350 -0.223 -0.715 RESID 441 (I): -2.758 -0.408 ----- 2.270 0.718 0.917 RESID 442 (K): -3.125 -0.199 ----- 0.920 -0.252 0.584 RESID 443 (L): -1.437 0.544 ----- 0.036 1.486 0.436 RESID 444 (L): -4.913 -0.411 ----- 0.433 -2.591 0.111 RESID 445 (I): 5.146 ----- ----- 0.188 -0.803 0.320 RESID 446 (P): ----- -0.008 ----- 1.660 0.084 ----- RESID 447 (V): 1.309 -0.026 ----- 0.769 0.512 0.040 RESID 448 (A): 2.958 -0.147 ----- 0.759 -0.257 -0.007 RESID 449 (E): -2.836 0.172 ----- -0.626 -0.504 -0.204 RESID 450 (G): 3.076 ----- ----- 1.030 ----- 0.173 RESID 451 (M): 1.308 -0.047 ----- -0.420 -1.621 0.659 RESID 452 (N): 2.513 0.168 ----- 0.088 2.601 0.334 RESID 453 (E): 1.299 1.141 ----- -1.454 1.947 0.209 RESID 454 (I): 0.900 0.755 ----- 0.273 0.360 1.126 RESID 455 (W): 4.295 -0.486 ----- -1.327 -0.603 1.696 RESID 456 (L): 3.156 0.716 ----- 0.376 -1.234 1.672 RESID 457 (R): 1.924 0.726 ----- -0.271 1.175 0.413 RESID 458 (C): 4.414 -0.157 ----- 0.304 1.045 0.063 RESID 459 (D): -1.509 0.114 ----- 1.953 1.771 0.424 RESID 460 (N): -4.173 0.161 ----- -0.240 1.827 0.041 RESID 461 (E): 0.457 ----- ----- 0.520 0.019 -0.050 RESID 462 (K): 0.832 0.664 ----- 0.571 0.789 -0.288 RESID 463 (Q): 2.747 0.167 ----- 0.289 3.687 0.479 RESID 464 (Y): -2.772 0.489 ----- 0.482 0.637 0.496 RESID 465 (A): 1.718 -0.258 ----- 0.861 0.592 0.390 RESID 466 (H): -5.099 -0.415 ----- 1.447 -1.362 0.155 RESID 467 (W): 1.633 -0.824 ----- 1.954 -2.124 0.491 RESID 468 (M): 2.499 0.103 ----- 0.441 -0.079 1.511 RESID 469 (A): -0.373 -0.518 ----- 2.049 2.045 0.090 RESID 470 (A): -3.613 -0.304 ----- 0.338 -1.492 -0.574 RESID 471 (C): 1.228 -0.177 ----- 3.362 0.647 -0.337 RESID 472 (R): -2.913 -0.317 ----- 0.951 -0.021 1.119 RESID 473 (L): 3.192 -0.333 ----- 1.671 -0.489 0.154 RESID 474 (A): 1.572 0.729 ----- 0.571 1.967 -0.457 RESID 475 (S): 2.430 0.388 ----- 1.547 0.067 0.507 RESID 476 (K): 0.191 0.358 ----- -1.690 0.451 -0.907 RESID 477 (G): 1.624 ----- ----- 0.945 ----- 0.638 RESID 478 (K): -0.648 0.057 ----- 0.939 0.263 0.450 RESID 479 (T): -9.934 0.735 ----- -3.944 3.236 -0.275 RESID 480 (M): -10.414 -1.203 ----- 4.330 0.655 0.490 RESID 481 (A): -6.859 0.059 ----- -0.301 0.400 -0.643 RESID 482 (D): 1.730 ----- ----- ----- 3.216 0.588 RESID 483 (S): ----- 0.093 ----- -0.824 0.253 ----- RESID 484 (S): -0.652 0.174 ----- -0.623 1.711 0.768 RESID 485 (Y): 1.733 -0.458 ----- 2.273 -0.561 0.499 RESID 486 (N): -2.771 -0.014 ----- 0.848 0.432 1.039 RESID 487 (L): 0.829 -0.032 ----- -0.316 -0.024 -0.763 RESID 488 (E): 4.287 0.100 ----- -0.002 -0.555 0.752 RESID 489 (V): -1.069 -0.631 ----- 2.288 -0.024 0.571 RESID 490 (Q): -1.229 -0.113 ----- 0.150 0.446 -0.298 RESID 491 (N): 1.107 -0.129 ----- -0.019 -0.313 1.321 RESID 492 (I): 1.690 ----- ----- 2.160 1.258 0.839 RESID 493 (L): 0.211 -0.082 ----- 0.829 -0.225 0.270 RESID 494 (S): -0.228 0.132 ----- 0.845 -0.624 1.134 RESID 495 (F): 1.918 0.125 ----- 0.222 0.133 -0.895 RESID 496 (L): 2.195 -0.283 ----- -0.410 0.569 0.394 RESID 497 (K): -1.426 0.290 ----- 0.389 0.388 0.173 RESID 498 (M): -0.676 0.100 ----- -1.817 -0.222 0.102 RESID 499 (Q): 4.071 -0.209 ----- -0.038 ----- 0.019 DATA CS_STAT_INFO N RMS: 3.270 ppm Count: 128 Average Difference: -0.484 +/- 3.246 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 128 Average Difference: -0.061 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 133 Average Difference: -0.236 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 1.420 ppm Count: 127 Average Difference: -0.552 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 128 Average Difference: -0.270 +/- 0.545 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.258 -0.133 RESID 365 (H): CA 55.015 55.015 58.621 -3.606 RESID 365 (H): CB 31.929 31.929 29.305 2.624 RESID 366 (M): N 120.431 120.431 117.559 2.872 RESID 366 (M): HA 4.345 4.345 4.503 -0.158 RESID 366 (M): CA 55.337 55.337 55.761 -0.424 RESID 366 (M): CB 32.668 32.668 34.643 -1.975 RESID 366 (M): H 8.373 8.373 8.520 -0.147 RESID 367 (G): N 109.318 109.318 107.049 2.269 RESID 367 (G): CA 45.457 45.457 45.241 0.216 RESID 367 (G): H 8.224 8.224 8.319 -0.095 RESID 368 (D): N 120.307 120.307 118.704 1.603 RESID 368 (D): HA 4.600 4.600 4.744 -0.144 RESID 368 (D): CA 54.513 54.513 53.363 1.150 RESID 368 (D): CB 41.326 41.326 41.471 -0.145 RESID 368 (D): H 8.199 8.199 7.947 0.252 RESID 369 (I): N 120.668 120.668 119.554 1.114 RESID 369 (I): HA 4.218 4.218 4.198 0.020 RESID 369 (I): CA 61.584 61.584 62.930 -1.346 RESID 369 (I): CB 38.768 38.768 38.787 -0.019 RESID 369 (I): H 8.138 8.138 8.711 -0.573 RESID 370 (T): N 117.564 117.564 112.500 5.064 RESID 370 (T): HA 4.322 4.322 4.355 -0.033 RESID 370 (T): CA 62.332 62.332 61.922 0.410 RESID 370 (T): CB 69.946 69.946 68.704 1.242 RESID 370 (T): H 8.230 8.230 8.177 0.053 RESID 371 (S): N 118.467 118.467 116.846 1.621 RESID 371 (S): HA 4.445 4.445 4.307 0.138 RESID 371 (S): CA 58.274 58.274 58.661 -0.387 RESID 371 (S): CB 63.996 63.996 62.905 1.091 RESID 371 (S): H 8.158 8.158 7.917 0.241 RESID 372 (I): N 123.959 123.959 120.966 2.993 RESID 372 (I): CA 58.716 58.716 63.732 -5.016 RESID 372 (I): CB 38.919 38.919 35.217 3.702 RESID 372 (I): H 8.112 8.112 8.172 -0.060 RESID 373 (P): HA 4.352 4.352 4.535 -0.183 RESID 373 (P): CA 63.181 63.181 61.425 1.756 RESID 373 (P): CB 31.707 31.707 30.298 1.409 RESID 374 (E): N 119.349 119.349 119.387 -0.038 RESID 374 (E): HA 4.787 4.787 4.323 0.464 RESID 374 (E): CA 55.317 55.317 56.716 -1.399 RESID 374 (E): CB 33.591 33.591 29.788 3.803 RESID 374 (E): H 8.017 8.017 7.833 0.184 RESID 375 (L): N 122.288 122.288 125.196 -2.908 RESID 375 (L): HA 4.478 4.478 4.693 -0.215 RESID 375 (L): CA 53.930 53.930 55.007 -1.077 RESID 375 (L): CB 44.656 44.656 43.788 0.868 RESID 375 (L): H 8.036 8.036 8.330 -0.294 RESID 376 (A): N 125.461 125.461 128.155 -2.694 RESID 376 (A): HA 5.246 5.246 4.579 0.667 RESID 376 (A): CA 51.745 51.745 52.164 -0.419 RESID 376 (A): CB 21.586 21.586 22.180 -0.594 RESID 376 (A): H 8.181 8.181 8.272 -0.091 RESID 377 (D): N 122.242 122.242 120.158 2.084 RESID 377 (D): HA 4.319 4.319 4.978 -0.659 RESID 377 (D): CA 53.752 53.752 53.255 0.497 RESID 377 (D): CB 46.639 46.639 44.637 2.002 RESID 377 (D): H 8.326 8.326 8.610 -0.284 RESID 378 (Y): N 118.961 118.961 118.550 0.411 RESID 378 (Y): HA 5.391 5.391 5.091 0.300 RESID 378 (Y): CA 59.581 59.581 55.604 3.977 RESID 378 (Y): CB 39.023 39.023 39.276 -0.253 RESID 378 (Y): H 8.869 8.869 7.666 1.203 RESID 379 (I): N 125.214 125.214 120.601 4.613 RESID 379 (I): HA 4.330 4.330 4.549 -0.219 RESID 379 (I): CA 58.732 58.732 58.724 0.008 RESID 379 (I): CB 40.976 40.976 41.924 -0.948 RESID 379 (I): H 8.608 8.608 7.789 0.819 RESID 380 (K): N 122.917 122.917 123.278 -0.361 RESID 380 (K): HA 5.112 5.112 4.655 0.457 RESID 380 (K): CA 55.836 55.836 55.387 0.449 RESID 380 (K): CB 35.025 35.025 33.818 1.207 RESID 380 (K): H 7.424 7.424 8.304 -0.880 RESID 381 (V): N 122.839 122.839 123.039 -0.200 RESID 381 (V): HA 5.263 5.263 4.808 0.455 RESID 381 (V): CA 61.516 61.516 59.571 1.945 RESID 381 (V): CB 35.148 35.148 35.157 -0.009 RESID 381 (V): H 9.223 9.223 7.805 1.418 RESID 382 (F): N 129.509 129.509 126.940 2.569 RESID 382 (F): HA 4.843 4.843 5.196 -0.353 RESID 382 (F): CA 55.505 55.505 56.091 -0.586 RESID 382 (F): CB 42.862 42.862 40.588 2.274 RESID 382 (F): H 9.451 9.451 8.015 1.436 RESID 383 (K): N 126.417 126.417 126.329 0.088 RESID 383 (K): CA 52.841 52.841 53.937 -1.095 RESID 383 (K): CB 33.219 33.219 31.073 2.147 RESID 383 (K): H 7.582 7.582 8.091 -0.509 RESID 384 (P): CA 63.697 63.697 64.006 -0.309 RESID 384 (P): CB 31.969 31.969 32.128 -0.159 RESID 385 (K): N 118.026 118.026 115.017 3.009 RESID 385 (K): HA 4.215 4.215 4.376 -0.161 RESID 385 (K): CA 56.345 56.345 56.322 0.024 RESID 385 (K): CB 33.033 33.033 34.103 -1.070 RESID 385 (K): H 8.138 8.138 7.928 0.210 RESID 386 (K): N 120.816 120.816 123.902 -3.086 RESID 386 (K): HA 4.186 4.186 4.603 -0.417 RESID 386 (K): CA 56.862 56.862 57.072 -0.210 RESID 386 (K): CB 32.827 32.827 32.902 -0.075 RESID 386 (K): H 7.727 7.727 8.512 -0.785 RESID 387 (L): N 121.214 121.214 120.893 0.321 RESID 387 (L): HA 4.168 4.168 4.573 -0.405 RESID 387 (L): CA 56.508 56.508 54.395 2.113 RESID 387 (L): CB 41.642 41.642 42.418 -0.776 RESID 387 (L): H 8.241 8.241 7.859 0.382 RESID 388 (T): N 112.798 112.798 114.169 -1.371 RESID 388 (T): HA 4.313 4.313 4.141 0.172 RESID 388 (T): CA 61.795 61.795 63.334 -1.538 RESID 388 (T): CB 69.875 69.875 69.127 0.748 RESID 388 (T): H 7.700 7.700 7.800 -0.100 RESID 389 (L): N 124.091 124.091 123.301 0.790 RESID 389 (L): HA 4.354 4.354 4.718 -0.364 RESID 389 (L): CA 55.533 55.533 55.275 0.258 RESID 389 (L): CB 42.298 42.298 42.461 -0.163 RESID 389 (L): H 8.260 8.260 8.055 0.205 RESID 390 (K): N 121.153 121.153 119.421 1.732 RESID 390 (K): HA 4.320 4.320 4.513 -0.193 RESID 390 (K): CA 56.211 56.211 55.896 0.315 RESID 390 (K): CB 33.675 33.675 31.941 1.734 RESID 390 (K): H 8.202 8.202 7.679 0.523 RESID 391 (G): N 107.270 107.270 110.206 -2.936 RESID 391 (G): CA 44.875 44.875 45.281 -0.406 RESID 391 (G): H 7.876 7.876 8.473 -0.597 RESID 392 (Y): N 118.471 118.471 126.969 -8.498 RESID 392 (Y): HA 4.446 4.446 4.473 -0.027 RESID 392 (Y): CA 59.047 59.047 59.802 -0.755 RESID 392 (Y): CB 39.825 39.825 37.471 2.354 RESID 392 (Y): H 8.183 8.183 7.878 0.305 RESID 393 (K): N 122.833 122.833 122.550 0.283 RESID 393 (K): HA 4.515 4.515 4.696 -0.181 RESID 393 (K): CA 55.174 55.174 54.330 0.844 RESID 393 (K): CB 35.720 35.720 34.576 1.144 RESID 393 (K): H 8.731 8.731 7.759 0.972 RESID 394 (Q): N 124.759 124.759 118.791 5.968 RESID 394 (Q): HA 4.678 4.678 4.561 0.117 RESID 394 (Q): CA 56.607 56.607 54.820 1.787 RESID 394 (Q): CB 31.048 31.048 30.215 0.833 RESID 394 (Q): H 8.776 8.776 8.289 0.487 RESID 395 (Y): N 125.112 125.112 124.349 0.763 RESID 395 (Y): HA 5.074 5.074 4.271 0.803 RESID 395 (Y): CA 57.164 57.164 57.309 -0.145 RESID 395 (Y): CB 42.672 42.672 40.104 2.568 RESID 395 (Y): H 8.774 8.774 7.943 0.831 RESID 396 (W): N 122.638 122.638 122.782 -0.144 RESID 396 (W): HA 4.682 4.682 5.496 -0.814 RESID 396 (W): CA 57.218 57.218 53.981 3.237 RESID 396 (W): CB 29.504 29.504 28.650 0.854 RESID 396 (W): H 8.975 8.975 8.058 0.917 RESID 397 (C): N 127.146 127.146 124.894 2.252 RESID 397 (C): CA 57.367 57.367 57.837 -0.470 RESID 397 (C): CB 31.706 31.706 29.844 1.862 RESID 397 (C): H 8.804 8.804 9.244 -0.440 RESID 398 (T): N 110.578 110.578 116.032 -5.454 RESID 398 (T): HA 5.358 5.358 4.778 0.580 RESID 398 (T): CA 58.704 58.704 61.494 -2.790 RESID 398 (T): CB 71.833 71.833 70.900 0.933 RESID 398 (T): H 9.090 9.090 8.222 0.868 RESID 399 (F): N 127.322 127.322 129.097 -1.775 RESID 399 (F): HA 4.953 4.953 4.634 0.319 RESID 399 (F): CA 56.246 56.246 57.728 -1.482 RESID 399 (F): CB 42.185 42.185 39.702 2.483 RESID 399 (F): H 8.846 8.846 8.326 0.520 RESID 400 (K): N 125.391 125.391 127.204 -1.813 RESID 400 (K): HA 4.527 4.527 4.414 0.113 RESID 400 (K): CA 55.977 55.977 55.721 0.256 RESID 400 (K): CB 35.915 35.915 33.408 2.507 RESID 400 (K): H 8.252 8.252 8.024 0.228 RESID 401 (D): N 125.083 125.083 116.775 8.308 RESID 401 (D): HA 4.078 4.078 4.370 -0.292 RESID 401 (D): CA 57.483 57.483 57.515 -0.032 RESID 401 (D): CB 39.521 39.521 40.906 -1.385 RESID 401 (D): H 9.408 9.408 8.823 0.585 RESID 402 (T): N 112.024 112.024 102.769 9.255 RESID 402 (T): HA 4.767 4.767 4.526 0.241 RESID 402 (T): CA 60.811 60.811 61.748 -0.937 RESID 402 (T): CB 68.823 68.823 70.094 -1.271 RESID 402 (T): H 8.224 8.224 8.078 0.146 RESID 403 (S): N 116.142 116.142 115.845 0.297 RESID 403 (S): HA 5.428 5.428 4.759 0.669 RESID 403 (S): CA 58.297 58.297 57.475 0.822 RESID 403 (S): CB 66.409 66.409 65.416 0.993 RESID 403 (S): H 8.197 8.197 7.586 0.611 RESID 404 (I): N 122.292 122.292 119.499 2.793 RESID 404 (I): HA 4.929 4.929 4.769 0.160 RESID 404 (I): CA 59.804 59.804 57.698 2.106 RESID 404 (I): CB 41.420 41.420 40.598 0.822 RESID 404 (I): H 8.411 8.411 7.747 0.664 RESID 405 (S): N 122.244 122.244 115.374 6.870 RESID 405 (S): HA 4.966 4.966 4.730 0.236 RESID 405 (S): CA 57.735 57.735 56.961 0.774 RESID 405 (S): CB 65.388 65.388 65.597 -0.209 RESID 405 (S): H 8.752 8.752 8.233 0.519 RESID 406 (C): N 120.004 120.004 121.895 -1.891 RESID 406 (C): HA 4.967 4.967 4.782 0.185 RESID 406 (C): CA 57.058 57.058 58.313 -1.255 RESID 406 (C): CB 29.440 29.440 29.390 0.050 RESID 406 (C): H 8.470 8.470 8.221 0.249 RESID 407 (Y): N 122.704 122.704 126.306 -3.602 RESID 407 (Y): HA 5.023 5.023 4.884 0.139 RESID 407 (Y): CA 56.983 56.983 57.039 -0.056 RESID 407 (Y): CB 41.574 41.574 40.786 0.788 RESID 407 (Y): H 10.013 10.013 8.772 1.241 RESID 408 (K): N 121.897 121.897 122.195 -0.298 RESID 408 (K): HA 4.346 4.346 4.139 0.207 RESID 408 (K): CA 60.019 60.019 56.236 3.784 RESID 408 (K): CB 32.712 32.712 33.245 -0.533 RESID 408 (K): H 9.734 9.734 8.880 0.854 RESID 409 (S): N 106.720 106.720 112.265 -5.545 RESID 409 (S): HA 4.776 4.776 4.860 -0.084 RESID 409 (S): CA 57.180 57.180 57.506 -0.326 RESID 409 (S): CB 65.870 65.870 65.841 0.029 RESID 409 (S): H 7.518 7.518 7.854 -0.336 RESID 410 (K): N 122.302 122.302 122.348 -0.046 RESID 410 (K): CA 59.234 59.234 58.202 1.032 RESID 410 (K): CB 32.299 32.299 31.956 0.343 RESID 410 (K): H 8.195 8.195 9.059 -0.864 RESID 411 (E): N 118.983 118.983 118.581 0.402 RESID 411 (E): HA 4.782 4.782 4.192 0.590 RESID 411 (E): CA 59.535 59.535 58.413 1.122 RESID 411 (E): CB 28.688 28.688 29.560 -0.872 RESID 411 (E): H 8.752 8.752 8.434 0.318 RESID 412 (E): N 118.384 118.384 117.530 0.854 RESID 412 (E): HA 4.493 4.493 4.492 0.002 RESID 412 (E): CA 55.789 55.789 56.833 -1.044 RESID 412 (E): CB 30.005 30.005 29.945 0.060 RESID 412 (E): H 7.234 7.234 7.598 -0.364 RESID 413 (S): N 114.767 114.767 116.009 -1.242 RESID 413 (S): CA 59.764 59.764 60.696 -0.932 RESID 413 (S): CB 62.965 62.965 62.469 0.496 RESID 413 (S): H 7.382 7.382 8.003 -0.621 RESID 414 (S): N 114.496 114.496 113.669 0.827 RESID 414 (S): HA 4.560 4.560 4.621 -0.061 RESID 414 (S): CA 58.574 58.574 58.199 0.375 RESID 414 (S): CB 63.829 63.829 64.448 -0.619 RESID 414 (S): H 7.682 7.682 7.748 -0.066 RESID 415 (G): N 111.107 111.107 111.018 0.089 RESID 415 (G): CA 44.233 44.233 45.300 -1.067 RESID 415 (G): H 7.918 7.918 8.410 -0.492 RESID 416 (T): N 120.214 120.214 117.608 2.606 RESID 416 (T): CB 70.035 70.035 70.515 -0.480 RESID 416 (T): H 8.622 8.622 8.182 0.440 RESID 417 (P): HA 4.475 4.475 4.431 0.044 RESID 417 (P): CA 63.045 63.045 62.358 0.688 RESID 417 (P): CB 31.578 31.578 32.275 -0.697 RESID 418 (A): N 125.591 125.591 123.300 2.291 RESID 418 (A): HA 3.956 3.956 4.091 -0.135 RESID 418 (A): CA 54.535 54.535 53.793 0.742 RESID 418 (A): CB 18.907 18.907 19.513 -0.606 RESID 418 (A): H 8.288 8.288 8.062 0.226 RESID 419 (H): N 108.119 108.119 117.194 -9.075 RESID 419 (H): HA 4.622 4.622 4.777 -0.155 RESID 419 (H): CA 54.580 54.580 56.169 -1.589 RESID 419 (H): CB 34.219 34.219 31.827 2.392 RESID 419 (H): H 7.072 7.072 7.829 -0.757 RESID 420 (Q): N 123.083 123.083 123.475 -0.392 RESID 420 (Q): HA 5.155 5.155 4.729 0.426 RESID 420 (Q): CA 55.504 55.504 54.689 0.815 RESID 420 (Q): CB 32.490 32.490 30.135 2.355 RESID 420 (Q): H 8.669 8.669 8.333 0.336 RESID 421 (M): N 122.330 122.330 118.461 3.869 RESID 421 (M): HA 4.621 4.621 4.767 -0.146 RESID 421 (M): CA 54.892 54.892 54.635 0.257 RESID 421 (M): CB 35.650 35.650 36.060 -0.410 RESID 421 (M): H 8.995 8.995 8.188 0.807 RESID 422 (N): N 123.220 123.220 119.150 4.070 RESID 422 (N): HA 4.948 4.948 4.657 0.291 RESID 422 (N): CA 52.631 52.631 52.945 -0.314 RESID 422 (N): CB 38.739 38.739 38.185 0.554 RESID 422 (N): H 8.728 8.728 8.590 0.138 RESID 423 (L): N 126.072 126.072 124.424 1.648 RESID 423 (L): HA 4.116 4.116 4.274 -0.158 RESID 423 (L): CA 56.613 56.613 55.209 1.404 RESID 423 (L): CB 42.457 42.457 41.671 0.786 RESID 423 (L): H 8.942 8.942 8.422 0.520 RESID 424 (R): N 121.977 121.977 116.537 5.440 RESID 424 (R): HA 4.372 4.372 4.138 0.234 RESID 424 (R): CA 59.034 59.034 56.572 2.462 RESID 424 (R): CB 29.610 29.610 30.089 -0.479 RESID 424 (R): H 8.000 8.000 7.669 0.331 RESID 425 (G): N 114.852 114.852 108.094 6.758 RESID 425 (G): CA 45.810 45.810 45.397 0.413 RESID 425 (G): H 9.033 9.033 8.568 0.465 RESID 426 (C): N 117.102 117.102 116.899 0.203 RESID 426 (C): HA 4.899 4.899 4.531 0.368 RESID 426 (C): CA 57.760 57.760 57.364 0.396 RESID 426 (C): CB 28.824 28.824 29.140 -0.316 RESID 426 (C): H 8.248 8.248 7.608 0.640 RESID 427 (E): N 119.501 119.501 122.158 -2.657 RESID 427 (E): HA 4.777 4.777 4.447 0.330 RESID 427 (E): CA 55.391 55.391 55.222 0.169 RESID 427 (E): CB 31.938 31.938 31.282 0.656 RESID 427 (E): H 8.449 8.449 8.765 -0.316 RESID 428 (V): N 125.286 125.286 119.898 5.388 RESID 428 (V): HA 4.890 4.890 4.530 0.360 RESID 428 (V): CA 60.752 60.752 60.476 0.276 RESID 428 (V): CB 33.975 33.975 34.181 -0.206 RESID 428 (V): H 8.624 8.624 8.212 0.412 RESID 429 (T): N 124.132 124.132 122.018 2.114 RESID 429 (T): CA 59.338 59.338 60.235 -0.897 RESID 429 (T): CB 72.021 72.021 70.133 1.888 RESID 429 (T): H 9.247 9.247 8.193 1.054 RESID 430 (P): HA 4.649 4.649 4.456 0.193 RESID 430 (P): CA 62.738 62.738 63.197 -0.459 RESID 430 (P): CB 33.568 33.568 32.185 1.383 RESID 431 (D): N 122.066 122.066 122.457 -0.391 RESID 431 (D): HA 4.647 4.647 4.829 -0.182 RESID 431 (D): CA 54.669 54.669 54.758 -0.089 RESID 431 (D): CB 42.105 42.105 42.800 -0.695 RESID 431 (D): H 8.250 8.250 8.768 -0.518 RESID 432 (V): N 121.874 121.874 123.360 -1.486 RESID 432 (V): HA 4.499 4.499 4.679 -0.180 RESID 432 (V): CA 60.088 60.088 60.202 -0.114 RESID 432 (V): CB 35.032 35.032 34.329 0.703 RESID 432 (V): H 8.305 8.305 8.178 0.127 RESID 433 (N): N 124.366 124.366 128.427 -4.061 RESID 433 (N): HA 4.682 4.682 4.963 -0.281 RESID 433 (N): CA 52.761 52.761 52.310 0.451 RESID 433 (N): CB 40.279 40.279 38.881 1.398 RESID 433 (N): H 8.637 8.637 8.454 0.183 RESID 434 (I): N 126.786 126.786 121.433 5.353 RESID 434 (I): HA 3.371 3.371 3.691 -0.320 RESID 434 (I): CA 64.518 64.518 63.374 1.144 RESID 434 (I): CB 37.175 37.175 37.383 -0.208 RESID 434 (I): H 8.943 8.943 8.154 0.789 RESID 435 (S): N 118.305 118.305 116.137 2.168 RESID 435 (S): CA 61.633 61.633 60.180 1.453 RESID 435 (S): CB 62.435 62.435 62.927 -0.492 RESID 435 (S): H 8.578 8.578 8.107 0.471 RESID 436 (G): N 107.443 107.443 106.195 1.248 RESID 436 (G): CA 44.861 44.861 45.163 -0.302 RESID 436 (G): H 7.620 7.620 7.306 0.314 RESID 437 (Q): N 116.895 116.895 115.772 1.123 RESID 437 (Q): HA 3.290 3.290 3.584 -0.294 RESID 437 (Q): CA 56.701 56.701 56.609 0.092 RESID 437 (Q): CB 26.745 26.745 25.936 0.809 RESID 437 (Q): H 7.798 7.798 7.624 0.174 RESID 438 (K): N 119.308 119.308 119.262 0.046 RESID 438 (K): HA 4.142 4.142 4.448 -0.306 RESID 438 (K): CA 55.043 55.043 54.956 0.087 RESID 438 (K): CB 33.945 33.945 35.209 -1.264 RESID 438 (K): H 7.522 7.522 7.701 -0.179 RESID 439 (F): N 125.905 125.905 121.418 4.487 RESID 439 (F): HA 4.211 4.211 4.237 -0.026 RESID 439 (F): CA 55.639 55.639 55.554 0.085 RESID 439 (F): CB 38.929 38.929 38.152 0.777 RESID 439 (F): H 8.461 8.461 8.764 -0.303 RESID 440 (N): N 120.787 120.787 121.550 -0.763 RESID 440 (N): CA 51.913 51.913 52.346 -0.433 RESID 440 (N): CB 40.803 40.803 40.481 0.322 RESID 440 (N): H 7.638 7.638 8.432 -0.794 RESID 441 (I): N 123.421 123.421 125.126 -1.705 RESID 441 (I): HA 4.171 4.171 4.112 0.059 RESID 441 (I): CA 61.567 61.567 60.613 0.954 RESID 441 (I): CB 41.487 41.487 39.842 1.645 RESID 441 (I): H 9.550 9.550 8.682 0.868 RESID 442 (K): N 126.267 126.267 129.587 -3.320 RESID 442 (K): HA 4.462 4.462 4.371 0.091 RESID 442 (K): CA 56.383 56.383 54.011 2.372 RESID 442 (K): CB 32.987 32.987 32.589 0.398 RESID 442 (K): H 8.703 8.703 7.977 0.726 RESID 443 (L): N 125.194 125.194 127.741 -2.547 RESID 443 (L): HA 5.272 5.272 4.707 0.565 RESID 443 (L): CA 53.349 53.349 53.297 0.052 RESID 443 (L): CB 44.704 44.704 42.456 2.248 RESID 443 (L): H 9.223 9.223 7.834 1.389 RESID 444 (L): N 122.753 122.753 127.093 -4.340 RESID 444 (L): HA 5.014 5.014 5.196 -0.182 RESID 444 (L): CA 53.918 53.918 53.009 0.909 RESID 444 (L): CB 43.624 43.624 46.635 -3.011 RESID 444 (L): H 8.420 8.420 7.707 0.713 RESID 445 (I): N 125.584 125.584 120.915 4.669 RESID 445 (I): CA 58.285 58.285 58.342 -0.056 RESID 445 (I): CB 41.036 41.036 41.894 -0.858 RESID 445 (I): H 9.010 9.010 7.987 1.023 RESID 446 (P): HA 4.919 4.919 4.638 0.281 RESID 446 (P): CA 64.033 64.033 62.269 1.764 RESID 446 (P): CB 31.947 31.947 32.036 -0.089 RESID 447 (V): N 119.780 119.780 118.751 1.029 RESID 447 (V): HA 4.503 4.503 4.509 -0.006 RESID 447 (V): CA 60.342 60.342 59.953 0.389 RESID 447 (V): CB 35.266 35.266 34.192 1.074 RESID 447 (V): H 8.304 8.304 7.975 0.329 RESID 448 (A): N 125.178 125.178 122.154 3.024 RESID 448 (A): HA 3.975 3.975 4.185 -0.210 RESID 448 (A): CA 55.561 55.561 54.322 1.239 RESID 448 (A): CB 17.988 17.988 18.564 -0.577 RESID 448 (A): H 8.526 8.526 8.339 0.187 RESID 449 (E): N 114.625 114.625 118.427 -3.802 RESID 449 (E): HA 4.290 4.290 4.132 0.158 RESID 449 (E): CA 56.731 56.731 57.346 -0.615 RESID 449 (E): CB 29.260 29.260 29.884 -0.624 RESID 449 (E): H 8.402 8.402 8.627 -0.225 RESID 450 (G): N 109.432 109.432 106.544 2.888 RESID 450 (G): CA 45.837 45.837 44.831 1.006 RESID 450 (G): H 7.711 7.711 7.777 -0.066 RESID 451 (M): N 121.382 121.382 120.475 0.907 RESID 451 (M): HA 5.076 5.076 4.819 0.257 RESID 451 (M): CA 53.860 53.860 55.352 -1.492 RESID 451 (M): CB 35.942 35.942 36.727 -0.785 RESID 451 (M): H 8.355 8.355 8.063 0.292 RESID 452 (N): N 123.538 123.538 123.447 0.091 RESID 452 (N): HA 4.953 4.953 4.903 0.050 RESID 452 (N): CA 51.748 51.748 52.737 -0.989 RESID 452 (N): CB 40.642 40.642 38.767 1.875 RESID 452 (N): H 9.338 9.338 8.974 0.364 RESID 453 (E): N 125.978 125.978 123.471 2.507 RESID 453 (E): HA 5.344 5.344 4.232 1.112 RESID 453 (E): CA 55.273 55.273 56.134 -0.861 RESID 453 (E): CB 31.743 31.743 30.301 1.442 RESID 453 (E): H 8.168 8.168 8.030 0.138 RESID 454 (I): N 126.776 126.776 124.526 2.250 RESID 454 (I): HA 4.566 4.566 4.337 0.229 RESID 454 (I): CA 60.048 60.048 59.818 0.230 RESID 454 (I): CB 42.262 42.262 42.138 0.124 RESID 454 (I): H 9.000 9.000 7.815 1.185 RESID 455 (W): N 125.987 125.987 121.945 4.042 RESID 455 (W): HA 4.592 4.592 4.918 -0.326 RESID 455 (W): CA 53.790 53.790 55.864 -2.074 RESID 455 (W): CB 31.386 31.386 30.940 0.446 RESID 455 (W): H 9.278 9.278 8.155 1.123 RESID 456 (L): N 120.912 120.912 122.739 -1.827 RESID 456 (L): HA 5.362 5.362 4.617 0.745 RESID 456 (L): CA 53.216 53.216 53.954 -0.738 RESID 456 (L): CB 43.594 43.594 42.742 0.852 RESID 456 (L): H 9.534 9.534 8.013 1.521 RESID 457 (R): N 123.669 123.669 121.223 2.446 RESID 457 (R): HA 5.271 5.271 4.409 0.862 RESID 457 (R): CA 55.417 55.417 55.275 0.142 RESID 457 (R): CB 33.262 33.262 31.213 2.049 RESID 457 (R): H 9.439 9.439 8.631 0.808 RESID 458 (C): N 125.273 125.273 123.688 1.585 RESID 458 (C): HA 4.698 4.698 4.789 -0.091 RESID 458 (C): CA 58.792 58.792 58.360 0.432 RESID 458 (C): CB 30.403 30.403 28.887 1.516 RESID 458 (C): H 8.652 8.652 8.519 0.133 RESID 459 (D): N 119.661 119.661 122.696 -3.035 RESID 459 (D): HA 4.740 4.740 4.646 0.094 RESID 459 (D): CA 56.228 56.228 54.776 1.452 RESID 459 (D): CB 43.585 43.585 42.083 1.502 RESID 459 (D): H 9.116 9.116 8.746 0.370 RESID 460 (N): N 109.173 109.173 114.385 -5.212 RESID 460 (N): HA 4.372 4.372 4.784 -0.412 RESID 460 (N): CA 52.014 52.014 52.565 -0.551 RESID 460 (N): CB 40.811 40.811 40.111 0.700 RESID 460 (N): H 7.054 7.054 7.425 -0.371 RESID 461 (E): N 119.220 119.220 120.295 -1.075 RESID 461 (E): CA 60.044 60.044 59.751 0.293 RESID 461 (E): CB 29.768 29.768 29.473 0.295 RESID 461 (E): H 8.937 8.937 8.746 0.191 RESID 462 (K): N 120.647 120.647 119.763 0.884 RESID 462 (K): HA 4.645 4.645 4.038 0.607 RESID 462 (K): CA 60.536 60.536 59.749 0.787 RESID 462 (K): CB 32.228 32.228 31.838 0.390 RESID 462 (K): H 8.033 8.033 8.314 -0.281 RESID 463 (Q): N 121.938 121.938 118.179 3.759 RESID 463 (Q): HA 4.400 4.400 4.112 0.288 RESID 463 (Q): CA 59.395 59.395 59.071 0.324 RESID 463 (Q): CB 32.214 32.214 27.972 4.242 RESID 463 (Q): H 8.372 8.372 7.965 0.407 RESID 464 (Y): N 117.422 117.422 120.350 -2.928 RESID 464 (Y): HA 4.616 4.616 4.050 0.566 RESID 464 (Y): CA 61.677 61.677 60.882 0.795 RESID 464 (Y): CB 38.859 38.859 38.022 0.837 RESID 464 (Y): H 8.221 8.221 7.417 0.804 RESID 465 (A): N 120.655 120.655 118.840 1.815 RESID 465 (A): HA 3.715 3.715 3.956 -0.241 RESID 465 (A): CA 55.913 55.913 54.989 0.924 RESID 465 (A): CB 18.802 18.802 18.504 0.298 RESID 465 (A): H 8.637 8.637 8.061 0.576 RESID 466 (H): N 112.871 112.871 116.865 -3.994 RESID 466 (H): HA 4.141 4.141 4.459 -0.318 RESID 466 (H): CA 60.627 60.627 60.164 0.463 RESID 466 (H): CB 28.858 28.858 30.022 -1.164 RESID 466 (H): H 7.852 7.852 8.094 -0.242 RESID 467 (W): N 121.317 121.317 119.529 1.788 RESID 467 (W): HA 3.695 3.695 4.507 -0.812 RESID 467 (W): CA 62.342 62.342 60.757 1.585 RESID 467 (W): CB 27.505 27.505 29.416 -1.911 RESID 467 (W): H 8.668 8.668 8.074 0.594 RESID 468 (M): N 122.346 122.346 119.762 2.584 RESID 468 (M): HA 4.086 4.086 3.906 0.180 RESID 468 (M): CA 58.743 58.743 59.016 -0.273 RESID 468 (M): CB 31.402 31.402 31.625 -0.223 RESID 468 (M): H 9.790 9.790 8.262 1.528 RESID 469 (A): N 119.758 119.758 121.287 -1.529 RESID 469 (A): HA 3.705 3.705 3.924 -0.219 RESID 469 (A): CA 56.129 56.129 54.794 1.335 RESID 469 (A): CB 20.405 20.405 18.165 2.240 RESID 469 (A): H 7.702 7.702 7.598 0.104 RESID 470 (A): N 119.233 119.233 121.986 -2.753 RESID 470 (A): HA 3.546 3.546 3.717 -0.171 RESID 470 (A): CA 55.821 55.821 55.346 0.475 RESID 470 (A): CB 16.732 16.732 17.994 -1.262 RESID 470 (A): H 7.156 7.156 7.535 -0.379 RESID 471 (C): N 116.736 116.736 116.179 0.557 RESID 471 (C): HA 4.057 4.057 3.966 0.091 RESID 471 (C): CA 64.571 64.571 62.431 2.140 RESID 471 (C): CB 27.393 27.393 27.491 -0.098 RESID 471 (C): H 8.256 8.256 8.629 -0.373 RESID 472 (R): N 118.644 118.644 120.219 -1.575 RESID 472 (R): HA 3.734 3.734 3.997 -0.263 RESID 472 (R): CA 60.204 60.204 59.027 1.177 RESID 472 (R): CB 30.317 30.317 29.993 0.324 RESID 472 (R): H 8.403 8.403 7.473 0.930 RESID 473 (L): N 121.877 121.877 120.467 1.410 RESID 473 (L): HA 3.800 3.800 4.047 -0.247 RESID 473 (L): CA 59.855 59.855 57.315 2.540 RESID 473 (L): CB 40.420 40.420 41.304 -0.884 RESID 473 (L): H 7.916 7.916 7.758 0.158 RESID 474 (A): N 122.765 122.765 120.583 2.182 RESID 474 (A): HA 4.480 4.480 4.046 0.434 RESID 474 (A): CA 55.261 55.261 54.687 0.574 RESID 474 (A): CB 19.875 19.875 18.041 1.834 RESID 474 (A): H 8.393 8.393 8.780 -0.387 RESID 475 (S): N 113.613 113.613 112.405 1.208 RESID 475 (S): HA 4.782 4.782 4.236 0.546 RESID 475 (S): CA 61.090 61.090 61.016 0.074 RESID 475 (S): CB 63.612 63.612 62.959 0.652 RESID 475 (S): H 8.150 8.150 7.639 0.511 RESID 476 (K): N 118.734 118.734 118.892 -0.158 RESID 476 (K): HA 4.553 4.553 4.249 0.304 RESID 476 (K): CA 55.144 55.144 57.254 -2.110 RESID 476 (K): CB 32.591 32.591 32.614 -0.022 RESID 476 (K): H 7.239 7.239 7.851 -0.612 RESID 477 (G): N 107.818 107.818 107.873 -0.055 RESID 477 (G): CA 45.986 45.986 45.545 0.440 RESID 477 (G): H 8.401 8.401 7.883 0.518 RESID 478 (K): N 120.938 120.938 121.915 -0.977 RESID 478 (K): HA 4.573 4.573 4.585 -0.012 RESID 478 (K): CA 54.847 54.847 54.921 -0.074 RESID 478 (K): CB 35.321 35.321 34.233 1.088 RESID 478 (K): H 8.142 8.142 7.773 0.369 RESID 479 (T): N 108.076 108.076 115.557 -7.481 RESID 479 (T): HA 4.671 4.671 4.321 0.350 RESID 479 (T): CA 59.191 59.191 61.117 -1.926 RESID 479 (T): CB 72.228 72.228 70.997 1.231 RESID 479 (T): H 7.926 7.926 8.146 -0.221 RESID 480 (M): N 116.403 116.403 119.478 -3.075 RESID 480 (M): HA 3.352 3.352 3.585 -0.233 RESID 480 (M): CA 57.947 57.947 57.308 0.639 RESID 480 (M): CB 33.920 33.920 29.995 3.925 RESID 480 (M): H 8.899 8.899 8.714 0.185 RESID 481 (A): N 117.786 117.786 120.415 -2.629 RESID 481 (A): HA 4.084 4.084 4.325 -0.241 RESID 481 (A): CA 52.595 52.595 51.763 0.832 RESID 481 (A): CB 19.062 19.062 19.364 -0.302 RESID 481 (A): H 7.645 7.645 7.879 -0.234 RESID 482 (D): N 120.348 120.348 119.266 1.082 RESID 482 (D): CB 44.616 44.616 41.729 2.887 RESID 482 (D): H 7.887 7.887 7.725 0.162 RESID 483 (S): HA 4.223 4.223 4.349 -0.126 RESID 483 (S): CA 61.455 61.455 60.657 0.798 RESID 483 (S): CB 62.996 62.996 63.416 -0.420 RESID 484 (S): N 116.845 116.845 117.408 -0.563 RESID 484 (S): HA 4.321 4.321 4.371 -0.050 RESID 484 (S): CA 60.584 60.584 60.142 0.442 RESID 484 (S): CB 64.314 64.314 63.336 0.978 RESID 484 (S): H 8.875 8.875 8.279 0.596 RESID 485 (Y): N 124.153 124.153 123.018 1.135 RESID 485 (Y): HA 3.880 3.880 4.252 -0.372 RESID 485 (Y): CA 63.314 63.314 60.448 2.866 RESID 485 (Y): CB 37.741 37.741 37.195 0.546 RESID 485 (Y): H 8.018 8.018 7.452 0.566 RESID 486 (N): N 115.339 115.339 117.087 -1.748 RESID 486 (N): HA 3.941 3.941 3.463 0.478 RESID 486 (N): CA 56.706 56.706 55.806 0.900 RESID 486 (N): CB 38.056 38.056 37.585 0.471 RESID 486 (N): H 8.665 8.665 7.754 0.911 RESID 487 (L): N 119.454 119.454 120.914 -1.460 RESID 487 (L): HA 3.938 3.938 3.930 0.008 RESID 487 (L): CA 57.670 57.670 57.904 -0.234 RESID 487 (L): CB 41.568 41.568 41.865 -0.297 RESID 487 (L): H 7.105 7.105 7.184 -0.079 RESID 488 (E): N 121.189 121.189 118.621 2.568 RESID 488 (E): HA 4.030 4.030 3.903 0.127 RESID 488 (E): CA 59.035 59.035 59.801 -0.766 RESID 488 (E): CB 29.085 29.085 29.728 -0.643 RESID 488 (E): H 8.053 8.053 8.320 -0.267 RESID 489 (V): N 119.073 119.073 116.550 2.523 RESID 489 (V): HA 3.018 3.018 3.768 -0.750 RESID 489 (V): CA 67.322 67.322 66.058 1.264 RESID 489 (V): CB 31.659 31.659 31.734 -0.075 RESID 489 (V): H 7.769 7.769 7.733 0.036 RESID 490 (Q): N 116.214 116.214 118.019 -1.805 RESID 490 (Q): HA 3.832 3.832 4.027 -0.196 RESID 490 (Q): CA 58.756 58.756 58.523 0.233 RESID 490 (Q): CB 28.112 28.112 27.813 0.299 RESID 490 (Q): H 7.542 7.542 8.186 -0.644 RESID 491 (N): N 120.003 120.003 118.494 1.509 RESID 491 (N): HA 4.419 4.419 4.621 -0.202 RESID 491 (N): CA 56.160 56.160 55.790 0.370 RESID 491 (N): CB 38.060 38.060 39.028 -0.967 RESID 491 (N): H 8.582 8.582 7.898 0.684 RESID 492 (I): N 122.365 122.365 120.069 2.296 RESID 492 (I): CA 65.753 65.753 64.929 0.824 RESID 492 (I): CB 38.146 38.146 37.747 0.399 RESID 492 (I): H 8.186 8.186 7.429 0.757 RESID 493 (L): N 119.597 119.597 120.478 -0.881 RESID 493 (L): HA 4.005 4.005 3.938 0.067 RESID 493 (L): CA 58.859 58.859 57.726 1.133 RESID 493 (L): CB 41.536 41.536 39.617 1.919 RESID 493 (L): H 8.224 8.224 7.953 0.271 RESID 494 (S): N 114.884 114.884 113.644 1.240 RESID 494 (S): HA 4.430 4.430 4.136 0.294 RESID 494 (S): CA 62.072 62.072 61.348 0.724 RESID 494 (S): CB 62.703 62.703 62.970 -0.267 RESID 494 (S): H 8.464 8.464 7.807 0.657 RESID 495 (F): N 123.047 123.047 120.777 2.270 RESID 495 (F): HA 4.377 4.377 4.394 -0.017 RESID 495 (F): CA 60.913 60.913 61.348 -0.435 RESID 495 (F): CB 39.050 39.050 39.438 -0.388 RESID 495 (F): H 7.915 7.915 8.293 -0.378 RESID 496 (L): N 119.311 119.311 120.871 -1.560 RESID 496 (L): HA 3.905 3.905 3.895 0.010 RESID 496 (L): CA 57.601 57.601 58.915 -1.314 RESID 496 (L): CB 41.901 41.901 41.467 0.434 RESID 496 (L): H 8.386 8.386 8.441 -0.055 RESID 497 (K): N 117.550 117.550 118.247 -0.697 RESID 497 (K): HA 3.940 3.940 4.021 -0.081 RESID 497 (K): CA 58.275 58.275 58.998 -0.723 RESID 497 (K): CB 32.494 32.494 31.910 0.584 RESID 497 (K): H 7.670 7.670 7.926 -0.256 RESID 498 (M): N 116.106 116.106 117.942 -1.836 RESID 498 (M): HA 4.354 4.354 4.623 -0.269 RESID 498 (M): CA 55.994 55.994 55.300 0.694 RESID 498 (M): CB 32.772 32.772 32.753 0.019 RESID 498 (M): H 7.421 7.421 8.141 -0.720 RESID 499 (Q): N 118.651 118.651 120.506 -1.855 RESID 499 (Q): HA 4.184 4.184 3.962 0.222 RESID 499 (Q): CA 55.308 55.308 57.576 -2.268 RESID 499 (Q): H 7.617 7.617 8.452 -0.835 N HA C CA CB H RESID 366 (M): 2.872 -0.158 ----- -0.424 -1.975 -0.147 RESID 367 (G): 2.269 ----- ----- 0.216 ----- -0.095 RESID 368 (D): 1.603 -0.144 ----- 1.150 -0.145 0.252 RESID 369 (I): 1.114 0.020 ----- -1.346 -0.019 -0.573 RESID 370 (T): 5.064 -0.033 ----- 0.410 1.242 0.053 RESID 371 (S): 1.621 0.138 ----- -0.387 1.091 0.241 RESID 372 (I): 2.993 ----- ----- -5.016 3.702 -0.060 RESID 373 (P): ----- -0.183 ----- 1.756 1.409 ----- RESID 374 (E): -0.038 0.464 ----- -1.399 3.803 0.184 RESID 375 (L): -2.908 -0.215 ----- -1.077 0.868 -0.294 RESID 376 (A): -2.694 0.667 ----- -0.419 -0.594 -0.091 RESID 377 (D): 2.084 -0.659 ----- 0.497 2.002 -0.284 RESID 378 (Y): 0.411 0.300 ----- 3.977 -0.253 1.203 RESID 379 (I): 4.613 -0.219 ----- 0.008 -0.948 0.819 RESID 380 (K): -0.361 0.457 ----- 0.449 1.207 -0.880 RESID 381 (V): -0.200 0.455 ----- 1.945 -0.009 1.418 RESID 382 (F): 2.569 -0.353 ----- -0.586 2.274 1.436 RESID 383 (K): 0.088 ----- ----- -1.095 2.147 -0.509 RESID 384 (P): ----- ----- ----- -0.309 -0.159 ----- RESID 385 (K): 3.009 -0.161 ----- 0.024 -1.070 0.210 RESID 386 (K): -3.086 -0.417 ----- -0.210 -0.075 -0.785 RESID 387 (L): 0.321 -0.405 ----- 2.113 -0.776 0.382 RESID 388 (T): -1.371 0.172 ----- -1.538 0.748 -0.100 RESID 389 (L): 0.790 -0.364 ----- 0.258 -0.163 0.205 RESID 390 (K): 1.732 -0.193 ----- 0.315 1.734 0.523 RESID 391 (G): -2.936 ----- ----- -0.406 ----- -0.597 RESID 392 (Y): -8.498 -0.027 ----- -0.755 2.354 0.305 RESID 393 (K): 0.283 -0.181 ----- 0.844 1.144 0.972 RESID 394 (Q): 5.968 0.117 ----- 1.787 0.833 0.487 RESID 395 (Y): 0.763 0.803 ----- -0.145 2.568 0.831 RESID 396 (W): -0.144 -0.814 ----- 3.237 0.854 0.917 RESID 397 (C): 2.252 ----- ----- -0.470 1.862 -0.440 RESID 398 (T): -5.454 0.580 ----- -2.790 0.933 0.868 RESID 399 (F): -1.775 0.319 ----- -1.482 2.483 0.520 RESID 400 (K): -1.813 0.113 ----- 0.256 2.507 0.228 RESID 401 (D): 8.308 -0.292 ----- -0.032 -1.385 0.585 RESID 402 (T): 9.255 0.241 ----- -0.937 -1.271 0.146 RESID 403 (S): 0.297 0.669 ----- 0.822 0.993 0.611 RESID 404 (I): 2.793 0.160 ----- 2.106 0.822 0.664 RESID 405 (S): 6.870 0.236 ----- 0.774 -0.209 0.519 RESID 406 (C): -1.891 0.185 ----- -1.255 0.050 0.249 RESID 407 (Y): -3.602 0.139 ----- -0.056 0.788 1.241 RESID 408 (K): -0.298 0.207 ----- 3.784 -0.533 0.854 RESID 409 (S): -5.545 -0.084 ----- -0.326 0.029 -0.336 RESID 410 (K): -0.046 ----- ----- 1.032 0.343 -0.864 RESID 411 (E): 0.402 0.590 ----- 1.122 -0.872 0.318 RESID 412 (E): 0.854 0.002 ----- -1.044 0.060 -0.364 RESID 413 (S): -1.242 ----- ----- -0.932 0.496 -0.621 RESID 414 (S): 0.827 -0.061 ----- 0.375 -0.619 -0.066 RESID 415 (G): 0.089 ----- ----- -1.067 ----- -0.492 RESID 416 (T): 2.606 ----- ----- ----- -0.480 0.440 RESID 417 (P): ----- 0.044 ----- 0.688 -0.697 ----- RESID 418 (A): 2.291 -0.135 ----- 0.742 -0.606 0.226 RESID 419 (H): -9.075 -0.155 ----- -1.589 2.392 -0.757 RESID 420 (Q): -0.392 0.426 ----- 0.815 2.355 0.336 RESID 421 (M): 3.869 -0.146 ----- 0.257 -0.410 0.807 RESID 422 (N): 4.070 0.291 ----- -0.314 0.554 0.138 RESID 423 (L): 1.648 -0.158 ----- 1.404 0.786 0.520 RESID 424 (R): 5.440 0.234 ----- 2.462 -0.479 0.331 RESID 425 (G): 6.758 ----- ----- 0.413 ----- 0.465 RESID 426 (C): 0.203 0.368 ----- 0.396 -0.316 0.640 RESID 427 (E): -2.657 0.330 ----- 0.169 0.656 -0.316 RESID 428 (V): 5.388 0.360 ----- 0.276 -0.206 0.412 RESID 429 (T): 2.114 ----- ----- -0.897 1.888 1.054 RESID 430 (P): ----- 0.193 ----- -0.459 1.383 ----- RESID 431 (D): -0.391 -0.182 ----- -0.089 -0.695 -0.518 RESID 432 (V): -1.486 -0.180 ----- -0.114 0.703 0.127 RESID 433 (N): -4.061 -0.281 ----- 0.451 1.398 0.183 RESID 434 (I): 5.353 -0.320 ----- 1.144 -0.208 0.789 RESID 435 (S): 2.168 ----- ----- 1.453 -0.492 0.471 RESID 436 (G): 1.248 ----- ----- -0.302 ----- 0.314 RESID 437 (Q): 1.123 -0.294 ----- 0.092 0.809 0.174 RESID 438 (K): 0.046 -0.306 ----- 0.087 -1.264 -0.179 RESID 439 (F): 4.487 -0.026 ----- 0.085 0.777 -0.303 RESID 440 (N): -0.763 ----- ----- -0.433 0.322 -0.794 RESID 441 (I): -1.705 0.059 ----- 0.954 1.645 0.868 RESID 442 (K): -3.320 0.091 ----- 2.372 0.398 0.726 RESID 443 (L): -2.547 0.565 ----- 0.052 2.248 1.389 RESID 444 (L): -4.340 -0.182 ----- 0.909 -3.011 0.713 RESID 445 (I): 4.669 ----- ----- -0.056 -0.858 1.023 RESID 446 (P): ----- 0.281 ----- 1.764 -0.089 ----- RESID 447 (V): 1.029 -0.006 ----- 0.389 1.074 0.329 RESID 448 (A): 3.024 -0.210 ----- 1.239 -0.577 0.187 RESID 449 (E): -3.802 0.158 ----- -0.615 -0.624 -0.225 RESID 450 (G): 2.888 ----- ----- 1.006 ----- -0.066 RESID 451 (M): 0.907 0.257 ----- -1.492 -0.785 0.292 RESID 452 (N): 0.091 0.050 ----- -0.989 1.875 0.364 RESID 453 (E): 2.507 1.112 ----- -0.861 1.442 0.138 RESID 454 (I): 2.250 0.229 ----- 0.230 0.124 1.185 RESID 455 (W): 4.042 -0.326 ----- -2.074 0.446 1.123 RESID 456 (L): -1.827 0.745 ----- -0.738 0.852 1.521 RESID 457 (R): 2.446 0.862 ----- 0.142 2.049 0.808 RESID 458 (C): 1.585 -0.091 ----- 0.432 1.516 0.133 RESID 459 (D): -3.035 0.094 ----- 1.452 1.502 0.370 RESID 460 (N): -5.212 -0.412 ----- -0.551 0.700 -0.371 RESID 461 (E): -1.075 ----- ----- 0.293 0.295 0.191 RESID 462 (K): 0.884 0.607 ----- 0.787 0.390 -0.281 RESID 463 (Q): 3.759 0.288 ----- 0.324 4.242 0.407 RESID 464 (Y): -2.928 0.566 ----- 0.795 0.837 0.804 RESID 465 (A): 1.815 -0.241 ----- 0.924 0.298 0.576 RESID 466 (H): -3.994 -0.318 ----- 0.463 -1.164 -0.242 RESID 467 (W): 1.788 -0.812 ----- 1.585 -1.911 0.594 RESID 468 (M): 2.584 0.180 ----- -0.273 -0.223 1.528 RESID 469 (A): -1.529 -0.219 ----- 1.335 2.240 0.104 RESID 470 (A): -2.753 -0.171 ----- 0.475 -1.262 -0.379 RESID 471 (C): 0.557 0.091 ----- 2.140 -0.098 -0.373 RESID 472 (R): -1.575 -0.263 ----- 1.177 0.324 0.930 RESID 473 (L): 1.410 -0.247 ----- 2.540 -0.884 0.158 RESID 474 (A): 2.182 0.434 ----- 0.574 1.834 -0.387 RESID 475 (S): 1.208 0.546 ----- 0.074 0.652 0.511 RESID 476 (K): -0.158 0.304 ----- -2.110 -0.022 -0.612 RESID 477 (G): -0.055 ----- ----- 0.440 ----- 0.518 RESID 478 (K): -0.977 -0.012 ----- -0.074 1.088 0.369 RESID 479 (T): -7.481 0.350 ----- -1.926 1.231 -0.221 RESID 480 (M): -3.075 -0.233 ----- 0.639 3.925 0.185 RESID 481 (A): -2.629 -0.241 ----- 0.832 -0.302 -0.234 RESID 482 (D): 1.082 ----- ----- ----- 2.887 0.162 RESID 483 (S): ----- -0.126 ----- 0.798 -0.420 ----- RESID 484 (S): -0.563 -0.050 ----- 0.442 0.978 0.596 RESID 485 (Y): 1.135 -0.372 ----- 2.866 0.546 0.566 RESID 486 (N): -1.748 0.478 ----- 0.900 0.471 0.911 RESID 487 (L): -1.460 0.008 ----- -0.234 -0.297 -0.079 RESID 488 (E): 2.568 0.127 ----- -0.766 -0.643 -0.267 RESID 489 (V): 2.523 -0.750 ----- 1.264 -0.075 0.036 RESID 490 (Q): -1.805 -0.196 ----- 0.233 0.299 -0.644 RESID 491 (N): 1.509 -0.202 ----- 0.370 -0.967 0.684 RESID 492 (I): 2.296 ----- ----- 0.824 0.399 0.757 RESID 493 (L): -0.881 0.067 ----- 1.133 1.919 0.271 RESID 494 (S): 1.240 0.294 ----- 0.724 -0.267 0.657 RESID 495 (F): 2.270 -0.017 ----- -0.435 -0.388 -0.378 RESID 496 (L): -1.560 0.010 ----- -1.314 0.434 -0.055 RESID 497 (K): -0.697 -0.081 ----- -0.723 0.584 -0.256 RESID 498 (M): -1.836 -0.269 ----- 0.694 0.019 -0.720 RESID 499 (Q): -1.855 0.222 ----- -2.268 ----- -0.835 DATA CS_STAT_INFO N RMS: 3.105 ppm Count: 128 Average Difference: -0.375 +/- 3.094 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 128 Average Difference: -0.043 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 133 Average Difference: -0.195 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 1.367 ppm Count: 127 Average Difference: -0.535 +/- 1.263 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 128 Average Difference: -0.236 +/- 0.565 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.570 -0.445 RESID 365 (H): CA 55.015 55.015 58.387 -3.372 RESID 365 (H): CB 31.929 31.929 30.084 1.845 RESID 366 (M): N 120.431 120.431 115.386 5.045 RESID 366 (M): HA 4.345 4.345 4.508 -0.163 RESID 366 (M): CA 55.337 55.337 56.528 -1.191 RESID 366 (M): CB 32.668 32.668 33.984 -1.316 RESID 366 (M): H 8.373 8.373 8.154 0.219 RESID 367 (G): N 109.318 109.318 106.735 2.583 RESID 367 (G): CA 45.457 45.457 45.225 0.232 RESID 367 (G): H 8.224 8.224 7.873 0.351 RESID 368 (D): N 120.307 120.307 119.294 1.013 RESID 368 (D): HA 4.600 4.600 4.339 0.261 RESID 368 (D): CA 54.513 54.513 54.338 0.175 RESID 368 (D): CB 41.326 41.326 40.641 0.685 RESID 368 (D): H 8.199 8.199 8.245 -0.046 RESID 369 (I): N 120.668 120.668 117.198 3.470 RESID 369 (I): HA 4.218 4.218 4.042 0.176 RESID 369 (I): CA 61.584 61.584 61.847 -0.263 RESID 369 (I): CB 38.768 38.768 36.408 2.360 RESID 369 (I): H 8.138 8.138 7.961 0.177 RESID 370 (T): N 117.564 117.564 116.283 1.281 RESID 370 (T): HA 4.322 4.322 4.216 0.106 RESID 370 (T): CA 62.332 62.332 62.995 -0.662 RESID 370 (T): CB 69.946 69.946 68.108 1.838 RESID 370 (T): H 8.230 8.230 7.875 0.355 RESID 371 (S): N 118.467 118.467 116.902 1.565 RESID 371 (S): HA 4.445 4.445 4.662 -0.217 RESID 371 (S): CA 58.274 58.274 57.958 0.316 RESID 371 (S): CB 63.996 63.996 62.855 1.141 RESID 371 (S): H 8.158 8.158 7.520 0.638 RESID 372 (I): N 123.959 123.959 124.728 -0.769 RESID 372 (I): CA 58.716 58.716 63.141 -4.425 RESID 372 (I): CB 38.919 38.919 36.510 2.409 RESID 372 (I): H 8.112 8.112 8.050 0.062 RESID 373 (P): HA 4.352 4.352 4.403 -0.051 RESID 373 (P): CA 63.181 63.181 62.590 0.591 RESID 373 (P): CB 31.707 31.707 30.039 1.668 RESID 374 (E): N 119.349 119.349 122.739 -3.390 RESID 374 (E): HA 4.787 4.787 4.614 0.173 RESID 374 (E): CA 55.317 55.317 55.490 -0.173 RESID 374 (E): CB 33.591 33.591 30.775 2.816 RESID 374 (E): H 8.017 8.017 8.073 -0.056 RESID 375 (L): N 122.288 122.288 126.067 -3.779 RESID 375 (L): HA 4.478 4.478 4.688 -0.210 RESID 375 (L): CA 53.930 53.930 54.958 -1.028 RESID 375 (L): CB 44.656 44.656 43.347 1.309 RESID 375 (L): H 8.036 8.036 8.365 -0.329 RESID 376 (A): N 125.461 125.461 127.209 -1.748 RESID 376 (A): HA 5.246 5.246 4.500 0.746 RESID 376 (A): CA 51.745 51.745 51.890 -0.145 RESID 376 (A): CB 21.586 21.586 21.765 -0.179 RESID 376 (A): H 8.181 8.181 8.123 0.058 RESID 377 (D): N 122.242 122.242 119.430 2.812 RESID 377 (D): HA 4.319 4.319 4.425 -0.106 RESID 377 (D): CA 53.752 53.752 53.331 0.421 RESID 377 (D): CB 46.639 46.639 44.869 1.770 RESID 377 (D): H 8.326 8.326 8.969 -0.643 RESID 378 (Y): N 118.961 118.961 118.932 0.029 RESID 378 (Y): HA 5.391 5.391 4.935 0.456 RESID 378 (Y): CA 59.581 59.581 56.192 3.389 RESID 378 (Y): CB 39.023 39.023 38.395 0.628 RESID 378 (Y): H 8.869 8.869 7.540 1.329 RESID 379 (I): N 125.214 125.214 118.651 6.563 RESID 379 (I): HA 4.330 4.330 4.532 -0.202 RESID 379 (I): CA 58.732 58.732 58.987 -0.255 RESID 379 (I): CB 40.976 40.976 41.175 -0.199 RESID 379 (I): H 8.608 8.608 7.614 0.994 RESID 380 (K): N 122.917 122.917 119.984 2.933 RESID 380 (K): HA 5.112 5.112 4.681 0.431 RESID 380 (K): CA 55.836 55.836 53.605 2.232 RESID 380 (K): CB 35.025 35.025 33.721 1.304 RESID 380 (K): H 7.424 7.424 8.216 -0.792 RESID 381 (V): N 122.839 122.839 118.915 3.924 RESID 381 (V): HA 5.263 5.263 4.720 0.543 RESID 381 (V): CA 61.516 61.516 60.386 1.130 RESID 381 (V): CB 35.148 35.148 35.540 -0.392 RESID 381 (V): H 9.223 9.223 7.846 1.377 RESID 382 (F): N 129.509 129.509 125.545 3.964 RESID 382 (F): HA 4.843 4.843 4.982 -0.139 RESID 382 (F): CA 55.505 55.505 56.925 -1.421 RESID 382 (F): CB 42.862 42.862 43.097 -0.235 RESID 382 (F): H 9.451 9.451 8.288 1.163 RESID 383 (K): N 126.417 126.417 120.456 5.961 RESID 383 (K): CA 52.841 52.841 53.661 -0.820 RESID 383 (K): CB 33.219 33.219 33.087 0.132 RESID 383 (K): H 7.582 7.582 6.566 1.016 RESID 384 (P): CA 63.697 63.697 64.124 -0.427 RESID 384 (P): CB 31.969 31.969 31.923 0.046 RESID 385 (K): N 118.026 118.026 113.429 4.597 RESID 385 (K): HA 4.215 4.215 4.249 -0.034 RESID 385 (K): CA 56.345 56.345 56.263 0.082 RESID 385 (K): CB 33.033 33.033 32.782 0.251 RESID 385 (K): H 8.138 8.138 7.826 0.312 RESID 386 (K): N 120.816 120.816 123.260 -2.444 RESID 386 (K): HA 4.186 4.186 4.268 -0.082 RESID 386 (K): CA 56.862 56.862 57.360 -0.498 RESID 386 (K): CB 32.827 32.827 32.593 0.234 RESID 386 (K): H 7.727 7.727 8.379 -0.652 RESID 387 (L): N 121.214 121.214 119.713 1.501 RESID 387 (L): HA 4.168 4.168 4.258 -0.090 RESID 387 (L): CA 56.508 56.508 57.151 -0.643 RESID 387 (L): CB 41.642 41.642 41.983 -0.341 RESID 387 (L): H 8.241 8.241 7.870 0.371 RESID 388 (T): N 112.798 112.798 108.009 4.789 RESID 388 (T): HA 4.313 4.313 4.262 0.051 RESID 388 (T): CA 61.795 61.795 62.575 -0.780 RESID 388 (T): CB 69.875 69.875 68.929 0.946 RESID 388 (T): H 7.700 7.700 7.688 0.012 RESID 389 (L): N 124.091 124.091 115.641 8.450 RESID 389 (L): HA 4.354 4.354 4.666 -0.312 RESID 389 (L): CA 55.533 55.533 55.481 0.052 RESID 389 (L): CB 42.298 42.298 42.488 -0.190 RESID 389 (L): H 8.260 8.260 7.478 0.782 RESID 390 (K): N 121.153 121.153 121.178 -0.025 RESID 390 (K): HA 4.320 4.320 4.000 0.320 RESID 390 (K): CA 56.211 56.211 58.483 -2.272 RESID 390 (K): CB 33.675 33.675 31.351 2.325 RESID 390 (K): H 8.202 8.202 8.115 0.087 RESID 391 (G): N 107.270 107.270 107.444 -0.174 RESID 391 (G): CA 44.875 44.875 45.406 -0.531 RESID 391 (G): H 7.876 7.876 8.150 -0.274 RESID 392 (Y): N 118.471 118.471 125.815 -7.344 RESID 392 (Y): HA 4.446 4.446 4.362 0.084 RESID 392 (Y): CA 59.047 59.047 59.817 -0.770 RESID 392 (Y): CB 39.825 39.825 37.292 2.533 RESID 392 (Y): H 8.183 8.183 8.779 -0.596 RESID 393 (K): N 122.833 122.833 122.478 0.355 RESID 393 (K): HA 4.515 4.515 4.741 -0.226 RESID 393 (K): CA 55.174 55.174 53.962 1.212 RESID 393 (K): CB 35.720 35.720 35.082 0.638 RESID 393 (K): H 8.731 8.731 7.451 1.280 RESID 394 (Q): N 124.759 124.759 118.539 6.220 RESID 394 (Q): HA 4.678 4.678 4.381 0.297 RESID 394 (Q): CA 56.607 56.607 54.944 1.663 RESID 394 (Q): CB 31.048 31.048 30.268 0.780 RESID 394 (Q): H 8.776 8.776 8.552 0.224 RESID 395 (Y): N 125.112 125.112 126.771 -1.659 RESID 395 (Y): HA 5.074 5.074 4.737 0.337 RESID 395 (Y): CA 57.164 57.164 56.184 0.980 RESID 395 (Y): CB 42.672 42.672 41.352 1.321 RESID 395 (Y): H 8.774 8.774 7.736 1.038 RESID 396 (W): N 122.638 122.638 126.701 -4.063 RESID 396 (W): HA 4.682 4.682 5.618 -0.936 RESID 396 (W): CA 57.218 57.218 52.887 4.331 RESID 396 (W): CB 29.504 29.504 28.407 1.097 RESID 396 (W): H 8.975 8.975 7.718 1.257 RESID 397 (C): N 127.146 127.146 122.472 4.674 RESID 397 (C): CA 57.367 57.367 57.407 -0.040 RESID 397 (C): CB 31.706 31.706 30.711 0.995 RESID 397 (C): H 8.804 8.804 9.113 -0.309 RESID 398 (T): N 110.578 110.578 110.991 -0.413 RESID 398 (T): HA 5.358 5.358 4.820 0.538 RESID 398 (T): CA 58.704 58.704 60.778 -2.074 RESID 398 (T): CB 71.833 71.833 71.303 0.530 RESID 398 (T): H 9.090 9.090 7.932 1.158 RESID 399 (F): N 127.322 127.322 127.720 -0.398 RESID 399 (F): HA 4.953 4.953 4.766 0.187 RESID 399 (F): CA 56.246 56.246 57.306 -1.060 RESID 399 (F): CB 42.185 42.185 40.884 1.301 RESID 399 (F): H 8.846 8.846 8.314 0.532 RESID 400 (K): N 125.391 125.391 125.137 0.254 RESID 400 (K): HA 4.527 4.527 4.892 -0.365 RESID 400 (K): CA 55.977 55.977 54.265 1.712 RESID 400 (K): CB 35.915 35.915 35.211 0.704 RESID 400 (K): H 8.252 8.252 8.146 0.106 RESID 401 (D): N 125.083 125.083 119.443 5.640 RESID 401 (D): HA 4.078 4.078 4.251 -0.173 RESID 401 (D): CA 57.483 57.483 57.686 -0.203 RESID 401 (D): CB 39.521 39.521 40.095 -0.574 RESID 401 (D): H 9.408 9.408 8.936 0.472 RESID 402 (T): N 112.024 112.024 111.697 0.327 RESID 402 (T): HA 4.767 4.767 4.639 0.128 RESID 402 (T): CA 60.811 60.811 62.514 -1.703 RESID 402 (T): CB 68.823 68.823 70.858 -2.034 RESID 402 (T): H 8.224 8.224 8.265 -0.041 RESID 403 (S): N 116.142 116.142 115.298 0.844 RESID 403 (S): HA 5.428 5.428 4.742 0.686 RESID 403 (S): CA 58.297 58.297 56.067 2.230 RESID 403 (S): CB 66.409 66.409 64.580 1.829 RESID 403 (S): H 8.197 8.197 7.631 0.566 RESID 404 (I): N 122.292 122.292 119.795 2.497 RESID 404 (I): HA 4.929 4.929 4.633 0.296 RESID 404 (I): CA 59.804 59.804 58.209 1.595 RESID 404 (I): CB 41.420 41.420 40.653 0.767 RESID 404 (I): H 8.411 8.411 8.210 0.201 RESID 405 (S): N 122.244 122.244 115.726 6.518 RESID 405 (S): HA 4.966 4.966 4.822 0.144 RESID 405 (S): CA 57.735 57.735 57.046 0.689 RESID 405 (S): CB 65.388 65.388 65.990 -0.602 RESID 405 (S): H 8.752 8.752 8.226 0.526 RESID 406 (C): N 120.004 120.004 121.274 -1.270 RESID 406 (C): HA 4.967 4.967 4.598 0.369 RESID 406 (C): CA 57.058 57.058 57.953 -0.895 RESID 406 (C): CB 29.440 29.440 29.062 0.378 RESID 406 (C): H 8.470 8.470 8.118 0.352 RESID 407 (Y): N 122.704 122.704 127.183 -4.479 RESID 407 (Y): HA 5.023 5.023 4.795 0.228 RESID 407 (Y): CA 56.983 56.983 57.462 -0.479 RESID 407 (Y): CB 41.574 41.574 41.473 0.101 RESID 407 (Y): H 10.013 10.013 8.471 1.542 RESID 408 (K): N 121.897 121.897 121.861 0.036 RESID 408 (K): HA 4.346 4.346 4.871 -0.525 RESID 408 (K): CA 60.019 60.019 56.750 3.269 RESID 408 (K): CB 32.712 32.712 34.196 -1.484 RESID 408 (K): H 9.734 9.734 9.002 0.732 RESID 409 (S): N 106.720 106.720 111.233 -4.513 RESID 409 (S): HA 4.776 4.776 5.168 -0.392 RESID 409 (S): CA 57.180 57.180 57.017 0.163 RESID 409 (S): CB 65.870 65.870 65.924 -0.054 RESID 409 (S): H 7.518 7.518 7.809 -0.291 RESID 410 (K): N 122.302 122.302 120.860 1.442 RESID 410 (K): CA 59.234 59.234 57.923 1.311 RESID 410 (K): CB 32.299 32.299 31.789 0.510 RESID 410 (K): H 8.195 8.195 9.033 -0.838 RESID 411 (E): N 118.983 118.983 118.492 0.491 RESID 411 (E): HA 4.782 4.782 4.164 0.618 RESID 411 (E): CA 59.535 59.535 58.568 0.967 RESID 411 (E): CB 28.688 28.688 29.439 -0.751 RESID 411 (E): H 8.752 8.752 8.592 0.160 RESID 412 (E): N 118.384 118.384 117.164 1.220 RESID 412 (E): HA 4.493 4.493 4.552 -0.059 RESID 412 (E): CA 55.789 55.789 56.846 -1.057 RESID 412 (E): CB 30.005 30.005 30.588 -0.583 RESID 412 (E): H 7.234 7.234 7.616 -0.382 RESID 413 (S): N 114.767 114.767 115.927 -1.160 RESID 413 (S): CA 59.764 59.764 61.183 -1.419 RESID 413 (S): CB 62.965 62.965 62.743 0.222 RESID 413 (S): H 7.382 7.382 7.862 -0.480 RESID 414 (S): N 114.496 114.496 112.702 1.794 RESID 414 (S): HA 4.560 4.560 4.546 0.014 RESID 414 (S): CA 58.574 58.574 57.925 0.649 RESID 414 (S): CB 63.829 63.829 63.966 -0.137 RESID 414 (S): H 7.682 7.682 8.073 -0.391 RESID 415 (G): N 111.107 111.107 109.295 1.812 RESID 415 (G): CA 44.233 44.233 44.510 -0.277 RESID 415 (G): H 7.918 7.918 8.314 -0.396 RESID 416 (T): N 120.214 120.214 115.723 4.491 RESID 416 (T): CB 70.035 70.035 71.224 -1.189 RESID 416 (T): H 8.622 8.622 7.957 0.665 RESID 417 (P): HA 4.475 4.475 4.281 0.194 RESID 417 (P): CA 63.045 63.045 61.986 1.059 RESID 417 (P): CB 31.578 31.578 32.218 -0.640 RESID 418 (A): N 125.591 125.591 123.280 2.311 RESID 418 (A): HA 3.956 3.956 4.162 -0.206 RESID 418 (A): CA 54.535 54.535 52.805 1.730 RESID 418 (A): CB 18.907 18.907 19.739 -0.832 RESID 418 (A): H 8.288 8.288 8.281 0.007 RESID 419 (H): N 108.119 108.119 117.999 -9.880 RESID 419 (H): HA 4.622 4.622 4.759 -0.137 RESID 419 (H): CA 54.580 54.580 55.556 -0.976 RESID 419 (H): CB 34.219 34.219 31.940 2.279 RESID 419 (H): H 7.072 7.072 7.904 -0.832 RESID 420 (Q): N 123.083 123.083 121.355 1.728 RESID 420 (Q): HA 5.155 5.155 4.953 0.202 RESID 420 (Q): CA 55.504 55.504 54.754 0.750 RESID 420 (Q): CB 32.490 32.490 30.360 2.130 RESID 420 (Q): H 8.669 8.669 8.448 0.221 RESID 421 (M): N 122.330 122.330 118.579 3.751 RESID 421 (M): HA 4.621 4.621 4.596 0.025 RESID 421 (M): CA 54.892 54.892 55.170 -0.279 RESID 421 (M): CB 35.650 35.650 35.193 0.457 RESID 421 (M): H 8.995 8.995 8.294 0.701 RESID 422 (N): N 123.220 123.220 120.239 2.981 RESID 422 (N): HA 4.948 4.948 4.685 0.263 RESID 422 (N): CA 52.631 52.631 53.091 -0.460 RESID 422 (N): CB 38.739 38.739 38.042 0.697 RESID 422 (N): H 8.728 8.728 8.543 0.185 RESID 423 (L): N 126.072 126.072 124.595 1.477 RESID 423 (L): HA 4.116 4.116 4.140 -0.024 RESID 423 (L): CA 56.613 56.613 56.292 0.321 RESID 423 (L): CB 42.457 42.457 41.947 0.510 RESID 423 (L): H 8.942 8.942 7.896 1.046 RESID 424 (R): N 121.977 121.977 117.176 4.801 RESID 424 (R): HA 4.372 4.372 3.934 0.438 RESID 424 (R): CA 59.034 59.034 57.070 1.964 RESID 424 (R): CB 29.610 29.610 29.924 -0.313 RESID 424 (R): H 8.000 8.000 7.902 0.098 RESID 425 (G): N 114.852 114.852 109.355 5.497 RESID 425 (G): CA 45.810 45.810 45.116 0.694 RESID 425 (G): H 9.033 9.033 8.765 0.268 RESID 426 (C): N 117.102 117.102 119.188 -2.086 RESID 426 (C): HA 4.899 4.899 4.229 0.670 RESID 426 (C): CA 57.760 57.760 57.436 0.324 RESID 426 (C): CB 28.824 28.824 26.723 2.101 RESID 426 (C): H 8.248 8.248 7.918 0.330 RESID 427 (E): N 119.501 119.501 125.105 -5.604 RESID 427 (E): HA 4.777 4.777 4.427 0.350 RESID 427 (E): CA 55.391 55.391 55.276 0.115 RESID 427 (E): CB 31.938 31.938 32.038 -0.100 RESID 427 (E): H 8.449 8.449 8.263 0.186 RESID 428 (V): N 125.286 125.286 120.451 4.835 RESID 428 (V): HA 4.890 4.890 4.511 0.379 RESID 428 (V): CA 60.752 60.752 60.961 -0.209 RESID 428 (V): CB 33.975 33.975 34.285 -0.310 RESID 428 (V): H 8.624 8.624 8.355 0.269 RESID 429 (T): N 124.132 124.132 123.169 0.963 RESID 429 (T): CA 59.338 59.338 60.361 -1.022 RESID 429 (T): CB 72.021 72.021 69.487 2.534 RESID 429 (T): H 9.247 9.247 8.264 0.983 RESID 430 (P): HA 4.649 4.649 4.773 -0.124 RESID 430 (P): CA 62.738 62.738 62.334 0.404 RESID 430 (P): CB 33.568 33.568 33.304 0.264 RESID 431 (D): N 122.066 122.066 120.869 1.197 RESID 431 (D): HA 4.647 4.647 4.729 -0.082 RESID 431 (D): CA 54.669 54.669 54.895 -0.226 RESID 431 (D): CB 42.105 42.105 42.797 -0.692 RESID 431 (D): H 8.250 8.250 8.627 -0.377 RESID 432 (V): N 121.874 121.874 124.079 -2.205 RESID 432 (V): HA 4.499 4.499 4.658 -0.159 RESID 432 (V): CA 60.088 60.088 59.914 0.174 RESID 432 (V): CB 35.032 35.032 34.015 1.017 RESID 432 (V): H 8.305 8.305 8.176 0.129 RESID 433 (N): N 124.366 124.366 127.718 -3.352 RESID 433 (N): HA 4.682 4.682 4.918 -0.236 RESID 433 (N): CA 52.761 52.761 52.465 0.296 RESID 433 (N): CB 40.279 40.279 39.173 1.106 RESID 433 (N): H 8.637 8.637 8.359 0.278 RESID 434 (I): N 126.786 126.786 123.974 2.812 RESID 434 (I): HA 3.371 3.371 3.579 -0.208 RESID 434 (I): CA 64.518 64.518 64.091 0.427 RESID 434 (I): CB 37.175 37.175 37.683 -0.508 RESID 434 (I): H 8.943 8.943 8.641 0.302 RESID 435 (S): N 118.305 118.305 117.154 1.151 RESID 435 (S): CA 61.633 61.633 60.974 0.659 RESID 435 (S): CB 62.435 62.435 63.001 -0.566 RESID 435 (S): H 8.578 8.578 8.478 0.100 RESID 436 (G): N 107.443 107.443 106.430 1.013 RESID 436 (G): CA 44.861 44.861 44.727 0.134 RESID 436 (G): H 7.620 7.620 7.622 -0.002 RESID 437 (Q): N 116.895 116.895 117.985 -1.090 RESID 437 (Q): HA 3.290 3.290 3.808 -0.518 RESID 437 (Q): CA 56.701 56.701 56.883 -0.182 RESID 437 (Q): CB 26.745 26.745 25.990 0.755 RESID 437 (Q): H 7.798 7.798 7.583 0.215 RESID 438 (K): N 119.308 119.308 119.826 -0.518 RESID 438 (K): HA 4.142 4.142 4.540 -0.398 RESID 438 (K): CA 55.043 55.043 54.748 0.295 RESID 438 (K): CB 33.945 33.945 31.719 2.226 RESID 438 (K): H 7.522 7.522 7.339 0.183 RESID 439 (F): N 125.905 125.905 122.707 3.198 RESID 439 (F): HA 4.211 4.211 4.075 0.136 RESID 439 (F): CA 55.639 55.639 57.727 -2.088 RESID 439 (F): CB 38.929 38.929 38.077 0.852 RESID 439 (F): H 8.461 8.461 8.158 0.303 RESID 440 (N): N 120.787 120.787 122.699 -1.912 RESID 440 (N): CA 51.913 51.913 51.807 0.105 RESID 440 (N): CB 40.803 40.803 40.469 0.334 RESID 440 (N): H 7.638 7.638 8.135 -0.497 RESID 441 (I): N 123.421 123.421 127.101 -3.680 RESID 441 (I): HA 4.171 4.171 4.213 -0.042 RESID 441 (I): CA 61.567 61.567 59.861 1.706 RESID 441 (I): CB 41.487 41.487 39.588 1.899 RESID 441 (I): H 9.550 9.550 8.001 1.549 RESID 442 (K): N 126.267 126.267 130.545 -4.278 RESID 442 (K): HA 4.462 4.462 4.234 0.228 RESID 442 (K): CA 56.383 56.383 54.979 1.404 RESID 442 (K): CB 32.987 32.987 32.683 0.304 RESID 442 (K): H 8.703 8.703 7.961 0.742 RESID 443 (L): N 125.194 125.194 128.037 -2.843 RESID 443 (L): HA 5.272 5.272 4.623 0.649 RESID 443 (L): CA 53.349 53.349 53.732 -0.383 RESID 443 (L): CB 44.704 44.704 42.532 2.172 RESID 443 (L): H 9.223 9.223 8.370 0.853 RESID 444 (L): N 122.753 122.753 126.373 -3.620 RESID 444 (L): HA 5.014 5.014 5.067 -0.053 RESID 444 (L): CA 53.918 53.918 53.386 0.532 RESID 444 (L): CB 43.624 43.624 46.188 -2.564 RESID 444 (L): H 8.420 8.420 8.286 0.134 RESID 445 (I): N 125.584 125.584 123.310 2.274 RESID 445 (I): CA 58.285 58.285 58.045 0.240 RESID 445 (I): CB 41.036 41.036 42.630 -1.593 RESID 445 (I): H 9.010 9.010 7.935 1.075 RESID 446 (P): HA 4.919 4.919 4.851 0.068 RESID 446 (P): CA 64.033 64.033 62.325 1.708 RESID 446 (P): CB 31.947 31.947 31.140 0.807 RESID 447 (V): N 119.780 119.780 117.442 2.338 RESID 447 (V): HA 4.503 4.503 4.545 -0.042 RESID 447 (V): CA 60.342 60.342 59.584 0.758 RESID 447 (V): CB 35.266 35.266 34.553 0.713 RESID 447 (V): H 8.304 8.304 8.537 -0.233 RESID 448 (A): N 125.178 125.178 122.600 2.578 RESID 448 (A): HA 3.975 3.975 4.108 -0.133 RESID 448 (A): CA 55.561 55.561 54.795 0.766 RESID 448 (A): CB 17.988 17.988 18.250 -0.262 RESID 448 (A): H 8.526 8.526 8.526 0.000 RESID 449 (E): N 114.625 114.625 117.771 -3.146 RESID 449 (E): HA 4.290 4.290 4.134 0.156 RESID 449 (E): CA 56.731 56.731 57.422 -0.691 RESID 449 (E): CB 29.260 29.260 29.870 -0.610 RESID 449 (E): H 8.402 8.402 8.640 -0.238 RESID 450 (G): N 109.432 109.432 106.008 3.424 RESID 450 (G): CA 45.837 45.837 44.778 1.059 RESID 450 (G): H 7.711 7.711 7.418 0.293 RESID 451 (M): N 121.382 121.382 120.325 1.057 RESID 451 (M): HA 5.076 5.076 5.199 -0.123 RESID 451 (M): CA 53.860 53.860 54.313 -0.453 RESID 451 (M): CB 35.942 35.942 37.131 -1.189 RESID 451 (M): H 8.355 8.355 7.885 0.470 RESID 452 (N): N 123.538 123.538 121.127 2.411 RESID 452 (N): HA 4.953 4.953 4.832 0.121 RESID 452 (N): CA 51.748 51.748 52.354 -0.606 RESID 452 (N): CB 40.642 40.642 38.757 1.885 RESID 452 (N): H 9.338 9.338 8.643 0.695 RESID 453 (E): N 125.978 125.978 123.378 2.600 RESID 453 (E): HA 5.344 5.344 4.305 1.039 RESID 453 (E): CA 55.273 55.273 56.006 -0.733 RESID 453 (E): CB 31.743 31.743 30.713 1.030 RESID 453 (E): H 8.168 8.168 8.414 -0.246 RESID 454 (I): N 126.776 126.776 123.848 2.928 RESID 454 (I): HA 4.566 4.566 4.315 0.251 RESID 454 (I): CA 60.048 60.048 59.026 1.022 RESID 454 (I): CB 42.262 42.262 40.531 1.732 RESID 454 (I): H 9.000 9.000 8.246 0.754 RESID 455 (W): N 125.987 125.987 126.282 -0.295 RESID 455 (W): HA 4.592 4.592 5.358 -0.766 RESID 455 (W): CA 53.790 53.790 55.514 -1.724 RESID 455 (W): CB 31.386 31.386 30.799 0.587 RESID 455 (W): H 9.278 9.278 8.237 1.041 RESID 456 (L): N 120.912 120.912 123.809 -2.897 RESID 456 (L): HA 5.362 5.362 5.029 0.333 RESID 456 (L): CA 53.216 53.216 53.568 -0.352 RESID 456 (L): CB 43.594 43.594 43.155 0.439 RESID 456 (L): H 9.534 9.534 8.042 1.492 RESID 457 (R): N 123.669 123.669 121.841 1.828 RESID 457 (R): HA 5.271 5.271 4.904 0.367 RESID 457 (R): CA 55.417 55.417 55.286 0.131 RESID 457 (R): CB 33.262 33.262 32.812 0.450 RESID 457 (R): H 9.439 9.439 8.142 1.297 RESID 458 (C): N 125.273 125.273 119.497 5.776 RESID 458 (C): HA 4.698 4.698 4.546 0.152 RESID 458 (C): CA 58.792 58.792 58.574 0.218 RESID 458 (C): CB 30.403 30.403 31.802 -1.399 RESID 458 (C): H 8.652 8.652 8.367 0.285 RESID 459 (D): N 119.661 119.661 118.531 1.130 RESID 459 (D): HA 4.740 4.740 4.636 0.104 RESID 459 (D): CA 56.228 56.228 53.315 2.913 RESID 459 (D): CB 43.585 43.585 41.596 1.989 RESID 459 (D): H 9.116 9.116 8.135 0.981 RESID 460 (N): N 109.173 109.173 115.312 -6.139 RESID 460 (N): HA 4.372 4.372 4.637 -0.265 RESID 460 (N): CA 52.014 52.014 51.815 0.199 RESID 460 (N): CB 40.811 40.811 39.841 0.970 RESID 460 (N): H 7.054 7.054 6.505 0.549 RESID 461 (E): N 119.220 119.220 120.118 -0.898 RESID 461 (E): CA 60.044 60.044 60.061 -0.017 RESID 461 (E): CB 29.768 29.768 29.825 -0.057 RESID 461 (E): H 8.937 8.937 8.877 0.060 RESID 462 (K): N 120.647 120.647 119.848 0.799 RESID 462 (K): HA 4.645 4.645 3.996 0.649 RESID 462 (K): CA 60.536 60.536 59.732 0.804 RESID 462 (K): CB 32.228 32.228 32.131 0.097 RESID 462 (K): H 8.033 8.033 8.321 -0.288 RESID 463 (Q): N 121.938 121.938 117.956 3.982 RESID 463 (Q): HA 4.400 4.400 4.277 0.123 RESID 463 (Q): CA 59.395 59.395 59.461 -0.066 RESID 463 (Q): CB 32.214 32.214 28.178 4.036 RESID 463 (Q): H 8.372 8.372 8.155 0.217 RESID 464 (Y): N 117.422 117.422 120.966 -3.544 RESID 464 (Y): HA 4.616 4.616 4.167 0.449 RESID 464 (Y): CA 61.677 61.677 61.537 0.140 RESID 464 (Y): CB 38.859 38.859 38.336 0.523 RESID 464 (Y): H 8.221 8.221 7.761 0.460 RESID 465 (A): N 120.655 120.655 119.147 1.508 RESID 465 (A): HA 3.715 3.715 3.983 -0.268 RESID 465 (A): CA 55.913 55.913 54.569 1.344 RESID 465 (A): CB 18.802 18.802 18.232 0.570 RESID 465 (A): H 8.637 8.637 8.244 0.393 RESID 466 (H): N 112.871 112.871 116.139 -3.268 RESID 466 (H): HA 4.141 4.141 4.552 -0.411 RESID 466 (H): CA 60.627 60.627 59.448 1.179 RESID 466 (H): CB 28.858 28.858 30.083 -1.225 RESID 466 (H): H 7.852 7.852 7.975 -0.123 RESID 467 (W): N 121.317 121.317 119.461 1.856 RESID 467 (W): HA 3.695 3.695 4.358 -0.663 RESID 467 (W): CA 62.342 62.342 62.138 0.204 RESID 467 (W): CB 27.505 27.505 28.910 -1.405 RESID 467 (W): H 8.668 8.668 8.014 0.654 RESID 468 (M): N 122.346 122.346 117.645 4.701 RESID 468 (M): HA 4.086 4.086 3.939 0.147 RESID 468 (M): CA 58.743 58.743 59.063 -0.320 RESID 468 (M): CB 31.402 31.402 31.915 -0.513 RESID 468 (M): H 9.790 9.790 8.092 1.698 RESID 469 (A): N 119.758 119.758 121.670 -1.912 RESID 469 (A): HA 3.705 3.705 4.168 -0.463 RESID 469 (A): CA 56.129 56.129 54.150 1.979 RESID 469 (A): CB 20.405 20.405 18.485 1.919 RESID 469 (A): H 7.702 7.702 7.648 0.054 RESID 470 (A): N 119.233 119.233 122.944 -3.711 RESID 470 (A): HA 3.546 3.546 3.843 -0.297 RESID 470 (A): CA 55.821 55.821 55.392 0.429 RESID 470 (A): CB 16.732 16.732 17.879 -1.147 RESID 470 (A): H 7.156 7.156 8.415 -1.259 RESID 471 (C): N 116.736 116.736 115.793 0.943 RESID 471 (C): HA 4.057 4.057 4.004 0.053 RESID 471 (C): CA 64.571 64.571 61.184 3.387 RESID 471 (C): CB 27.393 27.393 26.796 0.597 RESID 471 (C): H 8.256 8.256 8.276 -0.020 RESID 472 (R): N 118.644 118.644 121.566 -2.922 RESID 472 (R): HA 3.734 3.734 3.905 -0.171 RESID 472 (R): CA 60.204 60.204 59.294 0.910 RESID 472 (R): CB 30.317 30.317 29.969 0.348 RESID 472 (R): H 8.403 8.403 7.351 1.052 RESID 473 (L): N 121.877 121.877 119.887 1.990 RESID 473 (L): HA 3.800 3.800 3.974 -0.174 RESID 473 (L): CA 59.855 59.855 57.310 2.545 RESID 473 (L): CB 40.420 40.420 41.051 -0.631 RESID 473 (L): H 7.916 7.916 8.433 -0.517 RESID 474 (A): N 122.765 122.765 121.839 0.926 RESID 474 (A): HA 4.480 4.480 4.260 0.220 RESID 474 (A): CA 55.261 55.261 54.697 0.564 RESID 474 (A): CB 19.875 19.875 18.000 1.875 RESID 474 (A): H 8.393 8.393 8.875 -0.482 RESID 475 (S): N 113.613 113.613 113.777 -0.164 RESID 475 (S): HA 4.782 4.782 4.083 0.699 RESID 475 (S): CA 61.090 61.090 61.294 -0.204 RESID 475 (S): CB 63.612 63.612 63.078 0.534 RESID 475 (S): H 8.150 8.150 8.036 0.114 RESID 476 (K): N 118.734 118.734 116.019 2.715 RESID 476 (K): HA 4.553 4.553 4.227 0.326 RESID 476 (K): CA 55.144 55.144 56.492 -1.348 RESID 476 (K): CB 32.591 32.591 32.391 0.200 RESID 476 (K): H 7.239 7.239 7.838 -0.599 RESID 477 (G): N 107.818 107.818 109.009 -1.191 RESID 477 (G): CA 45.986 45.986 45.395 0.591 RESID 477 (G): H 8.401 8.401 8.452 -0.051 RESID 478 (K): N 120.938 120.938 122.619 -1.681 RESID 478 (K): HA 4.573 4.573 4.389 0.184 RESID 478 (K): CA 54.847 54.847 55.671 -0.824 RESID 478 (K): CB 35.321 35.321 33.560 1.761 RESID 478 (K): H 8.142 8.142 8.021 0.121 RESID 479 (T): N 108.076 108.076 111.451 -3.375 RESID 479 (T): HA 4.671 4.671 4.262 0.409 RESID 479 (T): CA 59.191 59.191 60.808 -1.617 RESID 479 (T): CB 72.228 72.228 69.533 2.695 RESID 479 (T): H 7.926 7.926 7.985 -0.059 RESID 480 (M): N 116.403 116.403 119.992 -3.589 RESID 480 (M): HA 3.352 3.352 4.481 -1.129 RESID 480 (M): CA 57.947 57.947 55.513 2.434 RESID 480 (M): CB 33.920 33.920 30.358 3.562 RESID 480 (M): H 8.899 8.899 8.484 0.415 RESID 481 (A): N 117.786 117.786 120.633 -2.847 RESID 481 (A): HA 4.084 4.084 4.360 -0.276 RESID 481 (A): CA 52.595 52.595 52.205 0.390 RESID 481 (A): CB 19.062 19.062 19.298 -0.236 RESID 481 (A): H 7.645 7.645 7.915 -0.270 RESID 482 (D): N 120.348 120.348 119.651 0.697 RESID 482 (D): CB 44.616 44.616 41.437 3.179 RESID 482 (D): H 7.887 7.887 7.512 0.375 RESID 483 (S): HA 4.223 4.223 4.020 0.203 RESID 483 (S): CA 61.455 61.455 61.258 0.197 RESID 483 (S): CB 62.996 62.996 63.053 -0.057 RESID 484 (S): N 116.845 116.845 116.886 -0.041 RESID 484 (S): HA 4.321 4.321 4.204 0.117 RESID 484 (S): CA 60.584 60.584 60.426 0.158 RESID 484 (S): CB 64.314 64.314 62.495 1.819 RESID 484 (S): H 8.875 8.875 7.963 0.912 RESID 485 (Y): N 124.153 124.153 121.496 2.657 RESID 485 (Y): HA 3.880 3.880 4.337 -0.457 RESID 485 (Y): CA 63.314 63.314 59.526 3.788 RESID 485 (Y): CB 37.741 37.741 37.493 0.248 RESID 485 (Y): H 8.018 8.018 6.976 1.042 RESID 486 (N): N 115.339 115.339 117.647 -2.308 RESID 486 (N): HA 3.941 3.941 4.402 -0.461 RESID 486 (N): CA 56.706 56.706 55.995 0.711 RESID 486 (N): CB 38.056 38.056 38.031 0.025 RESID 486 (N): H 8.665 8.665 8.471 0.194 RESID 487 (L): N 119.454 119.454 119.609 -0.155 RESID 487 (L): HA 3.938 3.938 4.148 -0.210 RESID 487 (L): CA 57.670 57.670 57.736 -0.066 RESID 487 (L): CB 41.568 41.568 41.945 -0.377 RESID 487 (L): H 7.105 7.105 7.595 -0.490 RESID 488 (E): N 121.189 121.189 118.660 2.529 RESID 488 (E): HA 4.030 4.030 3.996 0.034 RESID 488 (E): CA 59.035 59.035 59.395 -0.360 RESID 488 (E): CB 29.085 29.085 28.526 0.559 RESID 488 (E): H 8.053 8.053 7.960 0.093 RESID 489 (V): N 119.073 119.073 116.284 2.789 RESID 489 (V): HA 3.018 3.018 3.847 -0.829 RESID 489 (V): CA 67.322 67.322 65.321 2.001 RESID 489 (V): CB 31.659 31.659 31.571 0.088 RESID 489 (V): H 7.769 7.769 7.174 0.595 RESID 490 (Q): N 116.214 116.214 118.910 -2.696 RESID 490 (Q): HA 3.832 3.832 3.936 -0.104 RESID 490 (Q): CA 58.756 58.756 58.716 0.040 RESID 490 (Q): CB 28.112 28.112 27.529 0.583 RESID 490 (Q): H 7.542 7.542 7.834 -0.292 RESID 491 (N): N 120.003 120.003 116.833 3.170 RESID 491 (N): HA 4.419 4.419 4.628 -0.209 RESID 491 (N): CA 56.160 56.160 55.788 0.372 RESID 491 (N): CB 38.060 38.060 39.486 -1.426 RESID 491 (N): H 8.582 8.582 7.688 0.894 RESID 492 (I): N 122.365 122.365 119.671 2.694 RESID 492 (I): CA 65.753 65.753 63.842 1.911 RESID 492 (I): CB 38.146 38.146 37.179 0.967 RESID 492 (I): H 8.186 8.186 8.218 -0.032 RESID 493 (L): N 119.597 119.597 121.685 -2.088 RESID 493 (L): HA 4.005 4.005 4.140 -0.135 RESID 493 (L): CA 58.859 58.859 57.794 1.065 RESID 493 (L): CB 41.536 41.536 41.619 -0.083 RESID 493 (L): H 8.224 8.224 7.494 0.730 RESID 494 (S): N 114.884 114.884 113.490 1.394 RESID 494 (S): HA 4.430 4.430 4.194 0.236 RESID 494 (S): CA 62.072 62.072 61.439 0.633 RESID 494 (S): CB 62.703 62.703 62.583 0.120 RESID 494 (S): H 8.464 8.464 7.805 0.659 RESID 495 (F): N 123.047 123.047 122.432 0.615 RESID 495 (F): HA 4.377 4.377 4.216 0.161 RESID 495 (F): CA 60.913 60.913 61.822 -0.909 RESID 495 (F): CB 39.050 39.050 39.294 -0.244 RESID 495 (F): H 7.915 7.915 7.778 0.137 RESID 496 (L): N 119.311 119.311 118.394 0.917 RESID 496 (L): HA 3.905 3.905 3.908 -0.003 RESID 496 (L): CA 57.601 57.601 57.171 0.430 RESID 496 (L): CB 41.901 41.901 40.020 1.881 RESID 496 (L): H 8.386 8.386 7.966 0.420 RESID 497 (K): N 117.550 117.550 119.758 -2.208 RESID 497 (K): HA 3.940 3.940 4.067 -0.127 RESID 497 (K): CA 58.275 58.275 58.802 -0.527 RESID 497 (K): CB 32.494 32.494 32.809 -0.315 RESID 497 (K): H 7.670 7.670 7.495 0.175 RESID 498 (M): N 116.106 116.106 114.547 1.559 RESID 498 (M): HA 4.354 4.354 4.721 -0.367 RESID 498 (M): CA 55.994 55.994 54.635 1.359 RESID 498 (M): CB 32.772 32.772 32.252 0.520 RESID 498 (M): H 7.421 7.421 7.946 -0.525 RESID 499 (Q): N 118.651 118.651 120.834 -2.183 RESID 499 (Q): HA 4.184 4.184 4.222 -0.038 RESID 499 (Q): CA 55.308 55.308 57.120 -1.812 RESID 499 (Q): H 7.617 7.617 7.634 -0.017 N HA C CA CB H RESID 366 (M): 5.045 -0.163 ----- -1.191 -1.316 0.219 RESID 367 (G): 2.583 ----- ----- 0.232 ----- 0.351 RESID 368 (D): 1.013 0.261 ----- 0.175 0.685 -0.046 RESID 369 (I): 3.470 0.176 ----- -0.263 2.360 0.177 RESID 370 (T): 1.281 0.106 ----- -0.662 1.838 0.355 RESID 371 (S): 1.565 -0.217 ----- 0.316 1.141 0.638 RESID 372 (I): -0.769 ----- ----- -4.425 2.409 0.062 RESID 373 (P): ----- -0.051 ----- 0.591 1.668 ----- RESID 374 (E): -3.390 0.173 ----- -0.173 2.816 -0.056 RESID 375 (L): -3.779 -0.210 ----- -1.028 1.309 -0.329 RESID 376 (A): -1.748 0.746 ----- -0.145 -0.179 0.058 RESID 377 (D): 2.812 -0.106 ----- 0.421 1.770 -0.643 RESID 378 (Y): 0.029 0.456 ----- 3.389 0.628 1.329 RESID 379 (I): 6.563 -0.202 ----- -0.255 -0.199 0.994 RESID 380 (K): 2.933 0.431 ----- 2.232 1.304 -0.792 RESID 381 (V): 3.924 0.543 ----- 1.130 -0.392 1.377 RESID 382 (F): 3.964 -0.139 ----- -1.421 -0.235 1.163 RESID 383 (K): 5.961 ----- ----- -0.820 0.132 1.016 RESID 384 (P): ----- ----- ----- -0.427 0.046 ----- RESID 385 (K): 4.597 -0.034 ----- 0.082 0.251 0.312 RESID 386 (K): -2.444 -0.082 ----- -0.498 0.234 -0.652 RESID 387 (L): 1.501 -0.090 ----- -0.643 -0.341 0.371 RESID 388 (T): 4.789 0.051 ----- -0.780 0.946 0.012 RESID 389 (L): 8.450 -0.312 ----- 0.052 -0.190 0.782 RESID 390 (K): -0.025 0.320 ----- -2.272 2.325 0.087 RESID 391 (G): -0.174 ----- ----- -0.531 ----- -0.274 RESID 392 (Y): -7.344 0.084 ----- -0.770 2.533 -0.596 RESID 393 (K): 0.355 -0.226 ----- 1.212 0.638 1.280 RESID 394 (Q): 6.220 0.297 ----- 1.663 0.780 0.224 RESID 395 (Y): -1.659 0.337 ----- 0.980 1.321 1.038 RESID 396 (W): -4.063 -0.936 ----- 4.331 1.097 1.257 RESID 397 (C): 4.674 ----- ----- -0.040 0.995 -0.309 RESID 398 (T): -0.413 0.538 ----- -2.074 0.530 1.158 RESID 399 (F): -0.398 0.187 ----- -1.060 1.301 0.532 RESID 400 (K): 0.254 -0.365 ----- 1.712 0.704 0.106 RESID 401 (D): 5.640 -0.173 ----- -0.203 -0.574 0.472 RESID 402 (T): 0.327 0.128 ----- -1.703 -2.034 -0.041 RESID 403 (S): 0.844 0.686 ----- 2.230 1.829 0.566 RESID 404 (I): 2.497 0.296 ----- 1.595 0.767 0.201 RESID 405 (S): 6.518 0.144 ----- 0.689 -0.602 0.526 RESID 406 (C): -1.270 0.369 ----- -0.895 0.378 0.352 RESID 407 (Y): -4.479 0.228 ----- -0.479 0.101 1.542 RESID 408 (K): 0.036 -0.525 ----- 3.269 -1.484 0.732 RESID 409 (S): -4.513 -0.392 ----- 0.163 -0.054 -0.291 RESID 410 (K): 1.442 ----- ----- 1.311 0.510 -0.838 RESID 411 (E): 0.491 0.618 ----- 0.967 -0.751 0.160 RESID 412 (E): 1.220 -0.059 ----- -1.057 -0.583 -0.382 RESID 413 (S): -1.160 ----- ----- -1.419 0.222 -0.480 RESID 414 (S): 1.794 0.014 ----- 0.649 -0.137 -0.391 RESID 415 (G): 1.812 ----- ----- -0.277 ----- -0.396 RESID 416 (T): 4.491 ----- ----- ----- -1.189 0.665 RESID 417 (P): ----- 0.194 ----- 1.059 -0.640 ----- RESID 418 (A): 2.311 -0.206 ----- 1.730 -0.832 0.007 RESID 419 (H): -9.880 -0.137 ----- -0.976 2.279 -0.832 RESID 420 (Q): 1.728 0.202 ----- 0.750 2.130 0.221 RESID 421 (M): 3.751 0.025 ----- -0.279 0.457 0.701 RESID 422 (N): 2.981 0.263 ----- -0.460 0.697 0.185 RESID 423 (L): 1.477 -0.024 ----- 0.321 0.510 1.046 RESID 424 (R): 4.801 0.438 ----- 1.964 -0.313 0.098 RESID 425 (G): 5.497 ----- ----- 0.694 ----- 0.268 RESID 426 (C): -2.086 0.670 ----- 0.324 2.101 0.330 RESID 427 (E): -5.604 0.350 ----- 0.115 -0.100 0.186 RESID 428 (V): 4.835 0.379 ----- -0.209 -0.310 0.269 RESID 429 (T): 0.963 ----- ----- -1.022 2.534 0.983 RESID 430 (P): ----- -0.124 ----- 0.404 0.264 ----- RESID 431 (D): 1.197 -0.082 ----- -0.226 -0.692 -0.377 RESID 432 (V): -2.205 -0.159 ----- 0.174 1.017 0.129 RESID 433 (N): -3.352 -0.236 ----- 0.296 1.106 0.278 RESID 434 (I): 2.812 -0.208 ----- 0.427 -0.508 0.302 RESID 435 (S): 1.151 ----- ----- 0.659 -0.566 0.100 RESID 436 (G): 1.013 ----- ----- 0.134 ----- -0.002 RESID 437 (Q): -1.090 -0.518 ----- -0.182 0.755 0.215 RESID 438 (K): -0.518 -0.398 ----- 0.295 2.226 0.183 RESID 439 (F): 3.198 0.136 ----- -2.088 0.852 0.303 RESID 440 (N): -1.912 ----- ----- 0.105 0.334 -0.497 RESID 441 (I): -3.680 -0.042 ----- 1.706 1.899 1.549 RESID 442 (K): -4.278 0.228 ----- 1.404 0.304 0.742 RESID 443 (L): -2.843 0.649 ----- -0.383 2.172 0.853 RESID 444 (L): -3.620 -0.053 ----- 0.532 -2.564 0.134 RESID 445 (I): 2.274 ----- ----- 0.240 -1.593 1.075 RESID 446 (P): ----- 0.068 ----- 1.708 0.807 ----- RESID 447 (V): 2.338 -0.042 ----- 0.758 0.713 -0.233 RESID 448 (A): 2.578 -0.133 ----- 0.766 -0.262 0.000 RESID 449 (E): -3.146 0.156 ----- -0.691 -0.610 -0.238 RESID 450 (G): 3.424 ----- ----- 1.059 ----- 0.293 RESID 451 (M): 1.057 -0.123 ----- -0.453 -1.189 0.470 RESID 452 (N): 2.411 0.121 ----- -0.606 1.885 0.695 RESID 453 (E): 2.600 1.039 ----- -0.733 1.030 -0.246 RESID 454 (I): 2.928 0.251 ----- 1.022 1.732 0.754 RESID 455 (W): -0.295 -0.766 ----- -1.724 0.587 1.041 RESID 456 (L): -2.897 0.333 ----- -0.352 0.439 1.492 RESID 457 (R): 1.828 0.367 ----- 0.131 0.450 1.297 RESID 458 (C): 5.776 0.152 ----- 0.218 -1.399 0.285 RESID 459 (D): 1.130 0.104 ----- 2.913 1.989 0.981 RESID 460 (N): -6.139 -0.265 ----- 0.199 0.970 0.549 RESID 461 (E): -0.898 ----- ----- -0.017 -0.057 0.060 RESID 462 (K): 0.799 0.649 ----- 0.804 0.097 -0.288 RESID 463 (Q): 3.982 0.123 ----- -0.066 4.036 0.217 RESID 464 (Y): -3.544 0.449 ----- 0.140 0.523 0.460 RESID 465 (A): 1.508 -0.268 ----- 1.344 0.570 0.393 RESID 466 (H): -3.268 -0.411 ----- 1.179 -1.225 -0.123 RESID 467 (W): 1.856 -0.663 ----- 0.204 -1.405 0.654 RESID 468 (M): 4.701 0.147 ----- -0.320 -0.513 1.698 RESID 469 (A): -1.912 -0.463 ----- 1.979 1.919 0.054 RESID 470 (A): -3.711 -0.297 ----- 0.429 -1.147 -1.259 RESID 471 (C): 0.943 0.053 ----- 3.387 0.597 -0.020 RESID 472 (R): -2.922 -0.171 ----- 0.910 0.348 1.052 RESID 473 (L): 1.990 -0.174 ----- 2.545 -0.631 -0.517 RESID 474 (A): 0.926 0.220 ----- 0.564 1.875 -0.482 RESID 475 (S): -0.164 0.699 ----- -0.204 0.534 0.114 RESID 476 (K): 2.715 0.326 ----- -1.348 0.200 -0.599 RESID 477 (G): -1.191 ----- ----- 0.591 ----- -0.051 RESID 478 (K): -1.681 0.184 ----- -0.824 1.761 0.121 RESID 479 (T): -3.375 0.409 ----- -1.617 2.695 -0.059 RESID 480 (M): -3.589 -1.129 ----- 2.434 3.562 0.415 RESID 481 (A): -2.847 -0.276 ----- 0.390 -0.236 -0.270 RESID 482 (D): 0.697 ----- ----- ----- 3.179 0.375 RESID 483 (S): ----- 0.203 ----- 0.197 -0.057 ----- RESID 484 (S): -0.041 0.117 ----- 0.158 1.819 0.912 RESID 485 (Y): 2.657 -0.457 ----- 3.788 0.248 1.042 RESID 486 (N): -2.308 -0.461 ----- 0.711 0.025 0.194 RESID 487 (L): -0.155 -0.210 ----- -0.066 -0.377 -0.490 RESID 488 (E): 2.529 0.034 ----- -0.360 0.559 0.093 RESID 489 (V): 2.789 -0.829 ----- 2.001 0.088 0.595 RESID 490 (Q): -2.696 -0.104 ----- 0.040 0.583 -0.292 RESID 491 (N): 3.170 -0.209 ----- 0.372 -1.426 0.894 RESID 492 (I): 2.694 ----- ----- 1.911 0.967 -0.032 RESID 493 (L): -2.088 -0.135 ----- 1.065 -0.083 0.730 RESID 494 (S): 1.394 0.236 ----- 0.633 0.120 0.659 RESID 495 (F): 0.615 0.161 ----- -0.909 -0.244 0.137 RESID 496 (L): 0.917 -0.003 ----- 0.430 1.881 0.420 RESID 497 (K): -2.208 -0.127 ----- -0.527 -0.315 0.175 RESID 498 (M): 1.559 -0.367 ----- 1.359 0.520 -0.525 RESID 499 (Q): -2.183 -0.038 ----- -1.812 ----- -0.017 DATA CS_STAT_INFO N RMS: 3.210 ppm Count: 128 Average Difference: -0.560 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 128 Average Difference: -0.014 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 133 Average Difference: -0.254 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 127 Average Difference: -0.542 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 128 Average Difference: -0.278 +/- 0.578 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.541 -0.416 RESID 365 (H): CA 55.015 55.015 55.126 -0.111 RESID 365 (H): CB 31.929 31.929 28.624 3.305 RESID 366 (M): N 120.431 120.431 122.235 -1.804 RESID 366 (M): HA 4.345 4.345 4.396 -0.051 RESID 366 (M): CA 55.337 55.337 56.059 -0.722 RESID 366 (M): CB 32.668 32.668 32.796 -0.128 RESID 366 (M): H 8.373 8.373 7.927 0.446 RESID 367 (G): N 109.318 109.318 111.372 -2.054 RESID 367 (G): CA 45.457 45.457 45.220 0.237 RESID 367 (G): H 8.224 8.224 8.432 -0.208 RESID 368 (D): N 120.307 120.307 119.036 1.271 RESID 368 (D): HA 4.600 4.600 4.784 -0.184 RESID 368 (D): CA 54.513 54.513 53.421 1.092 RESID 368 (D): CB 41.326 41.326 40.938 0.388 RESID 368 (D): H 8.199 8.199 8.300 -0.101 RESID 369 (I): N 120.668 120.668 120.026 0.642 RESID 369 (I): HA 4.218 4.218 4.093 0.125 RESID 369 (I): CA 61.584 61.584 62.024 -0.440 RESID 369 (I): CB 38.768 38.768 38.084 0.684 RESID 369 (I): H 8.138 8.138 7.831 0.307 RESID 370 (T): N 117.564 117.564 115.601 1.963 RESID 370 (T): HA 4.322 4.322 4.357 -0.035 RESID 370 (T): CA 62.332 62.332 61.122 1.210 RESID 370 (T): CB 69.946 69.946 67.446 2.500 RESID 370 (T): H 8.230 8.230 7.888 0.342 RESID 371 (S): N 118.467 118.467 119.485 -1.018 RESID 371 (S): HA 4.445 4.445 4.390 0.055 RESID 371 (S): CA 58.274 58.274 58.144 0.130 RESID 371 (S): CB 63.996 63.996 63.196 0.800 RESID 371 (S): H 8.158 8.158 8.047 0.111 RESID 372 (I): N 123.959 123.959 121.357 2.602 RESID 372 (I): CA 58.716 58.716 63.107 -4.391 RESID 372 (I): CB 38.919 38.919 36.644 2.275 RESID 372 (I): H 8.112 8.112 7.992 0.120 RESID 373 (P): HA 4.352 4.352 4.706 -0.354 RESID 373 (P): CA 63.181 63.181 61.563 1.618 RESID 373 (P): CB 31.707 31.707 31.169 0.538 RESID 374 (E): N 119.349 119.349 122.401 -3.052 RESID 374 (E): HA 4.787 4.787 4.466 0.321 RESID 374 (E): CA 55.317 55.317 56.292 -0.975 RESID 374 (E): CB 33.591 33.591 30.665 2.926 RESID 374 (E): H 8.017 8.017 8.241 -0.224 RESID 375 (L): N 122.288 122.288 125.449 -3.161 RESID 375 (L): HA 4.478 4.478 4.714 -0.236 RESID 375 (L): CA 53.930 53.930 54.987 -1.057 RESID 375 (L): CB 44.656 44.656 42.832 1.824 RESID 375 (L): H 8.036 8.036 8.432 -0.396 RESID 376 (A): N 125.461 125.461 128.307 -2.846 RESID 376 (A): HA 5.246 5.246 4.625 0.621 RESID 376 (A): CA 51.745 51.745 51.756 -0.011 RESID 376 (A): CB 21.586 21.586 22.218 -0.632 RESID 376 (A): H 8.181 8.181 8.225 -0.044 RESID 377 (D): N 122.242 122.242 120.129 2.113 RESID 377 (D): HA 4.319 4.319 4.860 -0.541 RESID 377 (D): CA 53.752 53.752 53.403 0.349 RESID 377 (D): CB 46.639 46.639 44.349 2.291 RESID 377 (D): H 8.326 8.326 8.937 -0.611 RESID 378 (Y): N 118.961 118.961 119.448 -0.487 RESID 378 (Y): HA 5.391 5.391 4.911 0.480 RESID 378 (Y): CA 59.581 59.581 56.480 3.101 RESID 378 (Y): CB 39.023 39.023 37.756 1.267 RESID 378 (Y): H 8.869 8.869 7.635 1.234 RESID 379 (I): N 125.214 125.214 119.556 5.658 RESID 379 (I): HA 4.330 4.330 4.550 -0.220 RESID 379 (I): CA 58.732 58.732 58.638 0.094 RESID 379 (I): CB 40.976 40.976 41.635 -0.659 RESID 379 (I): H 8.608 8.608 7.630 0.978 RESID 380 (K): N 122.917 122.917 119.839 3.078 RESID 380 (K): HA 5.112 5.112 4.938 0.174 RESID 380 (K): CA 55.836 55.836 54.192 1.644 RESID 380 (K): CB 35.025 35.025 34.194 0.831 RESID 380 (K): H 7.424 7.424 8.477 -1.053 RESID 381 (V): N 122.839 122.839 120.459 2.380 RESID 381 (V): HA 5.263 5.263 5.177 0.086 RESID 381 (V): CA 61.516 61.516 60.005 1.511 RESID 381 (V): CB 35.148 35.148 36.133 -0.985 RESID 381 (V): H 9.223 9.223 7.889 1.334 RESID 382 (F): N 129.509 129.509 121.947 7.562 RESID 382 (F): HA 4.843 4.843 5.273 -0.430 RESID 382 (F): CA 55.505 55.505 55.899 -0.394 RESID 382 (F): CB 42.862 42.862 40.544 2.318 RESID 382 (F): H 9.451 9.451 7.877 1.574 RESID 383 (K): N 126.417 126.417 124.451 1.966 RESID 383 (K): CA 52.841 52.841 52.257 0.584 RESID 383 (K): CB 33.219 33.219 34.163 -0.944 RESID 383 (K): H 7.582 7.582 8.001 -0.419 RESID 384 (P): CA 63.697 63.697 62.724 0.973 RESID 384 (P): CB 31.969 31.969 31.744 0.225 RESID 385 (K): N 118.026 118.026 120.742 -2.716 RESID 385 (K): HA 4.215 4.215 3.894 0.321 RESID 385 (K): CA 56.345 56.345 58.925 -2.580 RESID 385 (K): CB 33.033 33.033 32.457 0.576 RESID 385 (K): H 8.138 8.138 8.222 -0.084 RESID 386 (K): N 120.816 120.816 117.799 3.017 RESID 386 (K): HA 4.186 4.186 4.359 -0.173 RESID 386 (K): CA 56.862 56.862 57.458 -0.596 RESID 386 (K): CB 32.827 32.827 31.863 0.963 RESID 386 (K): H 7.727 7.727 8.301 -0.574 RESID 387 (L): N 121.214 121.214 119.191 2.023 RESID 387 (L): HA 4.168 4.168 4.490 -0.322 RESID 387 (L): CA 56.508 56.508 55.643 0.865 RESID 387 (L): CB 41.642 41.642 42.200 -0.558 RESID 387 (L): H 8.241 8.241 7.850 0.391 RESID 388 (T): N 112.798 112.798 113.180 -0.382 RESID 388 (T): HA 4.313 4.313 4.181 0.132 RESID 388 (T): CA 61.795 61.795 62.694 -0.899 RESID 388 (T): CB 69.875 69.875 68.702 1.173 RESID 388 (T): H 7.700 7.700 7.933 -0.233 RESID 389 (L): N 124.091 124.091 118.347 5.744 RESID 389 (L): HA 4.354 4.354 4.369 -0.015 RESID 389 (L): CA 55.533 55.533 56.604 -1.071 RESID 389 (L): CB 42.298 42.298 41.902 0.396 RESID 389 (L): H 8.260 8.260 8.058 0.202 RESID 390 (K): N 121.153 121.153 119.952 1.201 RESID 390 (K): HA 4.320 4.320 4.425 -0.105 RESID 390 (K): CA 56.211 56.211 56.926 -0.716 RESID 390 (K): CB 33.675 33.675 32.763 0.912 RESID 390 (K): H 8.202 8.202 7.972 0.230 RESID 391 (G): N 107.270 107.270 107.409 -0.139 RESID 391 (G): CA 44.875 44.875 46.453 -1.578 RESID 391 (G): H 7.876 7.876 8.215 -0.339 RESID 392 (Y): N 118.471 118.471 126.335 -7.864 RESID 392 (Y): HA 4.446 4.446 4.608 -0.162 RESID 392 (Y): CA 59.047 59.047 59.175 -0.128 RESID 392 (Y): CB 39.825 39.825 36.669 3.156 RESID 392 (Y): H 8.183 8.183 8.343 -0.160 RESID 393 (K): N 122.833 122.833 123.127 -0.294 RESID 393 (K): HA 4.515 4.515 4.835 -0.320 RESID 393 (K): CA 55.174 55.174 54.229 0.945 RESID 393 (K): CB 35.720 35.720 34.686 1.034 RESID 393 (K): H 8.731 8.731 8.069 0.662 RESID 394 (Q): N 124.759 124.759 118.494 6.265 RESID 394 (Q): HA 4.678 4.678 4.724 -0.046 RESID 394 (Q): CA 56.607 56.607 55.166 1.441 RESID 394 (Q): CB 31.048 31.048 30.066 0.982 RESID 394 (Q): H 8.776 8.776 8.524 0.252 RESID 395 (Y): N 125.112 125.112 125.814 -0.702 RESID 395 (Y): HA 5.074 5.074 4.736 0.338 RESID 395 (Y): CA 57.164 57.164 57.865 -0.701 RESID 395 (Y): CB 42.672 42.672 40.150 2.522 RESID 395 (Y): H 8.774 8.774 8.306 0.468 RESID 396 (W): N 122.638 122.638 126.437 -3.799 RESID 396 (W): HA 4.682 4.682 5.550 -0.868 RESID 396 (W): CA 57.218 57.218 54.241 2.977 RESID 396 (W): CB 29.504 29.504 29.474 0.029 RESID 396 (W): H 8.975 8.975 7.980 0.995 RESID 397 (C): N 127.146 127.146 123.268 3.878 RESID 397 (C): CA 57.367 57.367 56.805 0.562 RESID 397 (C): CB 31.706 31.706 30.956 0.750 RESID 397 (C): H 8.804 8.804 9.099 -0.295 RESID 398 (T): N 110.578 110.578 113.819 -3.241 RESID 398 (T): HA 5.358 5.358 4.969 0.389 RESID 398 (T): CA 58.704 58.704 60.169 -1.464 RESID 398 (T): CB 71.833 71.833 71.526 0.307 RESID 398 (T): H 9.090 9.090 7.977 1.113 RESID 399 (F): N 127.322 127.322 129.167 -1.845 RESID 399 (F): HA 4.953 4.953 4.866 0.087 RESID 399 (F): CA 56.246 56.246 57.046 -0.800 RESID 399 (F): CB 42.185 42.185 39.920 2.265 RESID 399 (F): H 8.846 8.846 8.095 0.751 RESID 400 (K): N 125.391 125.391 126.475 -1.084 RESID 400 (K): HA 4.527 4.527 4.397 0.130 RESID 400 (K): CA 55.977 55.977 54.797 1.179 RESID 400 (K): CB 35.915 35.915 33.600 2.315 RESID 400 (K): H 8.252 8.252 7.900 0.352 RESID 401 (D): N 125.083 125.083 117.708 7.375 RESID 401 (D): HA 4.078 4.078 4.230 -0.152 RESID 401 (D): CA 57.483 57.483 57.301 0.182 RESID 401 (D): CB 39.521 39.521 40.463 -0.942 RESID 401 (D): H 9.408 9.408 8.700 0.708 RESID 402 (T): N 112.024 112.024 108.259 3.765 RESID 402 (T): HA 4.767 4.767 4.266 0.501 RESID 402 (T): CA 60.811 60.811 63.107 -2.296 RESID 402 (T): CB 68.823 68.823 69.671 -0.848 RESID 402 (T): H 8.224 8.224 7.718 0.506 RESID 403 (S): N 116.142 116.142 115.569 0.573 RESID 403 (S): HA 5.428 5.428 4.441 0.987 RESID 403 (S): CA 58.297 58.297 57.042 1.255 RESID 403 (S): CB 66.409 66.409 65.443 0.966 RESID 403 (S): H 8.197 8.197 7.342 0.855 RESID 404 (I): N 122.292 122.292 119.301 2.991 RESID 404 (I): HA 4.929 4.929 4.846 0.083 RESID 404 (I): CA 59.804 59.804 58.687 1.117 RESID 404 (I): CB 41.420 41.420 40.428 0.991 RESID 404 (I): H 8.411 8.411 7.615 0.796 RESID 405 (S): N 122.244 122.244 116.202 6.042 RESID 405 (S): HA 4.966 4.966 4.847 0.119 RESID 405 (S): CA 57.735 57.735 57.090 0.645 RESID 405 (S): CB 65.388 65.388 64.401 0.987 RESID 405 (S): H 8.752 8.752 8.196 0.556 RESID 406 (C): N 120.004 120.004 124.522 -4.518 RESID 406 (C): HA 4.967 4.967 4.604 0.363 RESID 406 (C): CA 57.058 57.058 57.726 -0.668 RESID 406 (C): CB 29.440 29.440 28.157 1.283 RESID 406 (C): H 8.470 8.470 8.719 -0.249 RESID 407 (Y): N 122.704 122.704 128.199 -5.495 RESID 407 (Y): HA 5.023 5.023 4.472 0.551 RESID 407 (Y): CA 56.983 56.983 56.998 -0.015 RESID 407 (Y): CB 41.574 41.574 42.064 -0.490 RESID 407 (Y): H 10.013 10.013 8.174 1.839 RESID 408 (K): N 121.897 121.897 124.105 -2.208 RESID 408 (K): HA 4.346 4.346 4.782 -0.436 RESID 408 (K): CA 60.019 60.019 56.727 3.292 RESID 408 (K): CB 32.712 32.712 33.828 -1.116 RESID 408 (K): H 9.734 9.734 8.631 1.103 RESID 409 (S): N 106.720 106.720 115.691 -8.971 RESID 409 (S): HA 4.776 4.776 4.837 -0.061 RESID 409 (S): CA 57.180 57.180 56.956 0.224 RESID 409 (S): CB 65.870 65.870 64.606 1.264 RESID 409 (S): H 7.518 7.518 8.131 -0.613 RESID 410 (K): N 122.302 122.302 124.985 -2.683 RESID 410 (K): CA 59.234 59.234 57.953 1.281 RESID 410 (K): CB 32.299 32.299 31.694 0.605 RESID 410 (K): H 8.195 8.195 8.933 -0.738 RESID 411 (E): N 118.983 118.983 120.113 -1.130 RESID 411 (E): HA 4.782 4.782 4.178 0.604 RESID 411 (E): CA 59.535 59.535 57.526 2.009 RESID 411 (E): CB 28.688 28.688 29.460 -0.772 RESID 411 (E): H 8.752 8.752 8.427 0.325 RESID 412 (E): N 118.384 118.384 119.556 -1.172 RESID 412 (E): HA 4.493 4.493 4.425 0.068 RESID 412 (E): CA 55.789 55.789 55.568 0.221 RESID 412 (E): CB 30.005 30.005 28.567 1.438 RESID 412 (E): H 7.234 7.234 7.602 -0.368 RESID 413 (S): N 114.767 114.767 117.269 -2.502 RESID 413 (S): CA 59.764 59.764 61.041 -1.277 RESID 413 (S): CB 62.965 62.965 63.182 -0.217 RESID 413 (S): H 7.382 7.382 7.985 -0.603 RESID 414 (S): N 114.496 114.496 115.006 -0.510 RESID 414 (S): HA 4.560 4.560 4.568 -0.008 RESID 414 (S): CA 58.574 58.574 58.022 0.552 RESID 414 (S): CB 63.829 63.829 63.212 0.617 RESID 414 (S): H 7.682 7.682 8.289 -0.607 RESID 415 (G): N 111.107 111.107 110.378 0.729 RESID 415 (G): CA 44.233 44.233 44.823 -0.590 RESID 415 (G): H 7.918 7.918 8.035 -0.117 RESID 416 (T): N 120.214 120.214 115.374 4.840 RESID 416 (T): CB 70.035 70.035 70.729 -0.694 RESID 416 (T): H 8.622 8.622 8.131 0.491 RESID 417 (P): HA 4.475 4.475 2.988 1.487 RESID 417 (P): CA 63.045 63.045 62.359 0.686 RESID 417 (P): CB 31.578 31.578 32.119 -0.541 RESID 418 (A): N 125.591 125.591 122.227 3.364 RESID 418 (A): HA 3.956 3.956 4.103 -0.147 RESID 418 (A): CA 54.535 54.535 52.797 1.738 RESID 418 (A): CB 18.907 18.907 19.658 -0.751 RESID 418 (A): H 8.288 8.288 7.928 0.360 RESID 419 (H): N 108.119 108.119 114.717 -6.598 RESID 419 (H): HA 4.622 4.622 4.686 -0.064 RESID 419 (H): CA 54.580 54.580 55.927 -1.347 RESID 419 (H): CB 34.219 34.219 31.641 2.578 RESID 419 (H): H 7.072 7.072 7.851 -0.779 RESID 420 (Q): N 123.083 123.083 118.689 4.394 RESID 420 (Q): HA 5.155 5.155 4.420 0.735 RESID 420 (Q): CA 55.504 55.504 53.555 1.949 RESID 420 (Q): CB 32.490 32.490 30.684 1.806 RESID 420 (Q): H 8.669 8.669 7.360 1.309 RESID 421 (M): N 122.330 122.330 120.875 1.455 RESID 421 (M): HA 4.621 4.621 4.752 -0.131 RESID 421 (M): CA 54.892 54.892 54.662 0.230 RESID 421 (M): CB 35.650 35.650 35.651 -0.001 RESID 421 (M): H 8.995 8.995 7.977 1.018 RESID 422 (N): N 123.220 123.220 118.157 5.063 RESID 422 (N): HA 4.948 4.948 4.554 0.394 RESID 422 (N): CA 52.631 52.631 52.778 -0.147 RESID 422 (N): CB 38.739 38.739 38.434 0.305 RESID 422 (N): H 8.728 8.728 8.357 0.371 RESID 423 (L): N 126.072 126.072 113.130 12.942 RESID 423 (L): HA 4.116 4.116 4.343 -0.227 RESID 423 (L): CA 56.613 56.613 55.685 0.928 RESID 423 (L): CB 42.457 42.457 39.976 2.481 RESID 423 (L): H 8.942 8.942 8.587 0.355 RESID 424 (R): N 121.977 121.977 118.555 3.422 RESID 424 (R): HA 4.372 4.372 4.460 -0.088 RESID 424 (R): CA 59.034 59.034 56.457 2.577 RESID 424 (R): CB 29.610 29.610 32.058 -2.448 RESID 424 (R): H 8.000 8.000 7.516 0.484 RESID 425 (G): N 114.852 114.852 112.824 2.028 RESID 425 (G): CA 45.810 45.810 45.112 0.698 RESID 425 (G): H 9.033 9.033 8.724 0.309 RESID 426 (C): N 117.102 117.102 119.852 -2.750 RESID 426 (C): HA 4.899 4.899 4.656 0.243 RESID 426 (C): CA 57.760 57.760 56.905 0.855 RESID 426 (C): CB 28.824 28.824 26.888 1.936 RESID 426 (C): H 8.248 8.248 7.705 0.543 RESID 427 (E): N 119.501 119.501 124.931 -5.430 RESID 427 (E): HA 4.777 4.777 4.412 0.365 RESID 427 (E): CA 55.391 55.391 55.489 -0.098 RESID 427 (E): CB 31.938 31.938 31.251 0.687 RESID 427 (E): H 8.449 8.449 8.689 -0.240 RESID 428 (V): N 125.286 125.286 126.756 -1.470 RESID 428 (V): HA 4.890 4.890 4.222 0.668 RESID 428 (V): CA 60.752 60.752 61.975 -1.223 RESID 428 (V): CB 33.975 33.975 33.793 0.182 RESID 428 (V): H 8.624 8.624 8.446 0.178 RESID 429 (T): N 124.132 124.132 123.896 0.236 RESID 429 (T): CA 59.338 59.338 60.590 -1.252 RESID 429 (T): CB 72.021 72.021 70.549 1.472 RESID 429 (T): H 9.247 9.247 8.168 1.079 RESID 430 (P): HA 4.649 4.649 4.654 -0.005 RESID 430 (P): CA 62.738 62.738 62.716 0.022 RESID 430 (P): CB 33.568 33.568 32.782 0.786 RESID 431 (D): N 122.066 122.066 122.808 -0.742 RESID 431 (D): HA 4.647 4.647 4.916 -0.269 RESID 431 (D): CA 54.669 54.669 54.447 0.222 RESID 431 (D): CB 42.105 42.105 43.449 -1.344 RESID 431 (D): H 8.250 8.250 9.280 -1.030 RESID 432 (V): N 121.874 121.874 121.905 -0.031 RESID 432 (V): HA 4.499 4.499 4.358 0.141 RESID 432 (V): CA 60.088 60.088 61.113 -1.025 RESID 432 (V): CB 35.032 35.032 33.221 1.812 RESID 432 (V): H 8.305 8.305 8.216 0.089 RESID 433 (N): N 124.366 124.366 128.300 -3.934 RESID 433 (N): HA 4.682 4.682 4.925 -0.243 RESID 433 (N): CA 52.761 52.761 52.713 0.048 RESID 433 (N): CB 40.279 40.279 39.089 1.190 RESID 433 (N): H 8.637 8.637 8.216 0.421 RESID 434 (I): N 126.786 126.786 123.548 3.238 RESID 434 (I): HA 3.371 3.371 3.674 -0.303 RESID 434 (I): CA 64.518 64.518 63.497 1.021 RESID 434 (I): CB 37.175 37.175 37.891 -0.716 RESID 434 (I): H 8.943 8.943 8.317 0.626 RESID 435 (S): N 118.305 118.305 116.473 1.832 RESID 435 (S): CA 61.633 61.633 60.945 0.688 RESID 435 (S): CB 62.435 62.435 62.931 -0.496 RESID 435 (S): H 8.578 8.578 8.327 0.251 RESID 436 (G): N 107.443 107.443 106.406 1.037 RESID 436 (G): CA 44.861 44.861 44.706 0.155 RESID 436 (G): H 7.620 7.620 7.817 -0.197 RESID 437 (Q): N 116.895 116.895 117.541 -0.646 RESID 437 (Q): HA 3.290 3.290 3.822 -0.532 RESID 437 (Q): CA 56.701 56.701 56.716 -0.015 RESID 437 (Q): CB 26.745 26.745 26.364 0.381 RESID 437 (Q): H 7.798 7.798 8.075 -0.277 RESID 438 (K): N 119.308 119.308 115.229 4.079 RESID 438 (K): HA 4.142 4.142 4.434 -0.292 RESID 438 (K): CA 55.043 55.043 53.767 1.276 RESID 438 (K): CB 33.945 33.945 35.571 -1.626 RESID 438 (K): H 7.522 7.522 7.705 -0.183 RESID 439 (F): N 125.905 125.905 117.367 8.538 RESID 439 (F): HA 4.211 4.211 4.633 -0.422 RESID 439 (F): CA 55.639 55.639 56.058 -0.419 RESID 439 (F): CB 38.929 38.929 40.908 -1.979 RESID 439 (F): H 8.461 8.461 8.640 -0.179 RESID 440 (N): N 120.787 120.787 121.396 -0.609 RESID 440 (N): CA 51.913 51.913 51.717 0.196 RESID 440 (N): CB 40.803 40.803 40.968 -0.165 RESID 440 (N): H 7.638 7.638 8.409 -0.771 RESID 441 (I): N 123.421 123.421 126.531 -3.110 RESID 441 (I): HA 4.171 4.171 3.980 0.191 RESID 441 (I): CA 61.567 61.567 60.172 1.395 RESID 441 (I): CB 41.487 41.487 36.048 5.439 RESID 441 (I): H 9.550 9.550 8.703 0.847 RESID 442 (K): N 126.267 126.267 129.230 -2.963 RESID 442 (K): HA 4.462 4.462 4.199 0.263 RESID 442 (K): CA 56.383 56.383 54.392 1.991 RESID 442 (K): CB 32.987 32.987 31.993 0.994 RESID 442 (K): H 8.703 8.703 7.935 0.768 RESID 443 (L): N 125.194 125.194 125.998 -0.804 RESID 443 (L): HA 5.272 5.272 4.675 0.597 RESID 443 (L): CA 53.349 53.349 53.345 0.004 RESID 443 (L): CB 44.704 44.704 43.355 1.349 RESID 443 (L): H 9.223 9.223 7.648 1.575 RESID 444 (L): N 122.753 122.753 125.758 -3.005 RESID 444 (L): HA 5.014 5.014 4.766 0.248 RESID 444 (L): CA 53.918 53.918 53.346 0.571 RESID 444 (L): CB 43.624 43.624 46.523 -2.899 RESID 444 (L): H 8.420 8.420 7.918 0.502 RESID 445 (I): N 125.584 125.584 122.012 3.572 RESID 445 (I): CA 58.285 58.285 57.931 0.354 RESID 445 (I): CB 41.036 41.036 41.966 -0.930 RESID 445 (I): H 9.010 9.010 7.820 1.190 RESID 446 (P): HA 4.919 4.919 4.820 0.099 RESID 446 (P): CA 64.033 64.033 62.257 1.776 RESID 446 (P): CB 31.947 31.947 31.697 0.250 RESID 447 (V): N 119.780 119.780 116.307 3.473 RESID 447 (V): HA 4.503 4.503 4.526 -0.023 RESID 447 (V): CA 60.342 60.342 59.837 0.505 RESID 447 (V): CB 35.266 35.266 34.445 0.821 RESID 447 (V): H 8.304 8.304 8.551 -0.247 RESID 448 (A): N 125.178 125.178 122.341 2.837 RESID 448 (A): HA 3.975 3.975 4.134 -0.159 RESID 448 (A): CA 55.561 55.561 54.725 0.836 RESID 448 (A): CB 17.988 17.988 18.360 -0.372 RESID 448 (A): H 8.526 8.526 8.503 0.023 RESID 449 (E): N 114.625 114.625 117.584 -2.959 RESID 449 (E): HA 4.290 4.290 4.130 0.160 RESID 449 (E): CA 56.731 56.731 57.438 -0.707 RESID 449 (E): CB 29.260 29.260 29.843 -0.583 RESID 449 (E): H 8.402 8.402 8.649 -0.247 RESID 450 (G): N 109.432 109.432 106.190 3.242 RESID 450 (G): CA 45.837 45.837 44.788 1.049 RESID 450 (G): H 7.711 7.711 7.380 0.331 RESID 451 (M): N 121.382 121.382 120.525 0.857 RESID 451 (M): HA 5.076 5.076 5.026 0.050 RESID 451 (M): CA 53.860 53.860 54.602 -0.742 RESID 451 (M): CB 35.942 35.942 37.312 -1.370 RESID 451 (M): H 8.355 8.355 8.011 0.344 RESID 452 (N): N 123.538 123.538 122.970 0.568 RESID 452 (N): HA 4.953 4.953 4.887 0.066 RESID 452 (N): CA 51.748 51.748 52.459 -0.710 RESID 452 (N): CB 40.642 40.642 38.965 1.677 RESID 452 (N): H 9.338 9.338 8.946 0.392 RESID 453 (E): N 125.978 125.978 123.653 2.325 RESID 453 (E): HA 5.344 5.344 4.136 1.208 RESID 453 (E): CA 55.273 55.273 56.319 -1.046 RESID 453 (E): CB 31.743 31.743 30.048 1.695 RESID 453 (E): H 8.168 8.168 8.105 0.063 RESID 454 (I): N 126.776 126.776 123.735 3.041 RESID 454 (I): HA 4.566 4.566 4.162 0.404 RESID 454 (I): CA 60.048 60.048 59.134 0.914 RESID 454 (I): CB 42.262 42.262 40.301 1.961 RESID 454 (I): H 9.000 9.000 7.744 1.256 RESID 455 (W): N 125.987 125.987 123.867 2.120 RESID 455 (W): HA 4.592 4.592 4.747 -0.155 RESID 455 (W): CA 53.790 53.790 55.627 -1.837 RESID 455 (W): CB 31.386 31.386 30.351 1.035 RESID 455 (W): H 9.278 9.278 8.034 1.244 RESID 456 (L): N 120.912 120.912 123.570 -2.658 RESID 456 (L): HA 5.362 5.362 5.144 0.218 RESID 456 (L): CA 53.216 53.216 53.740 -0.524 RESID 456 (L): CB 43.594 43.594 42.799 0.795 RESID 456 (L): H 9.534 9.534 7.861 1.673 RESID 457 (R): N 123.669 123.669 121.781 1.888 RESID 457 (R): HA 5.271 5.271 4.511 0.760 RESID 457 (R): CA 55.417 55.417 55.922 -0.505 RESID 457 (R): CB 33.262 33.262 32.117 1.145 RESID 457 (R): H 9.439 9.439 8.373 1.066 RESID 458 (C): N 125.273 125.273 123.460 1.813 RESID 458 (C): HA 4.698 4.698 4.919 -0.221 RESID 458 (C): CA 58.792 58.792 60.080 -1.288 RESID 458 (C): CB 30.403 30.403 28.288 2.115 RESID 458 (C): H 8.652 8.652 8.639 0.013 RESID 459 (D): N 119.661 119.661 123.360 -3.699 RESID 459 (D): HA 4.740 4.740 4.797 -0.057 RESID 459 (D): CA 56.228 56.228 54.819 1.409 RESID 459 (D): CB 43.585 43.585 42.281 1.304 RESID 459 (D): H 9.116 9.116 9.111 0.005 RESID 460 (N): N 109.173 109.173 114.308 -5.135 RESID 460 (N): HA 4.372 4.372 4.570 -0.198 RESID 460 (N): CA 52.014 52.014 52.499 -0.485 RESID 460 (N): CB 40.811 40.811 39.210 1.601 RESID 460 (N): H 7.054 7.054 7.487 -0.433 RESID 461 (E): N 119.220 119.220 118.733 0.487 RESID 461 (E): CA 60.044 60.044 59.249 0.795 RESID 461 (E): CB 29.768 29.768 29.149 0.619 RESID 461 (E): H 8.937 8.937 8.539 0.398 RESID 462 (K): N 120.647 120.647 119.748 0.899 RESID 462 (K): HA 4.645 4.645 3.989 0.656 RESID 462 (K): CA 60.536 60.536 59.416 1.120 RESID 462 (K): CB 32.228 32.228 31.944 0.284 RESID 462 (K): H 8.033 8.033 8.295 -0.262 RESID 463 (Q): N 121.938 121.938 119.186 2.752 RESID 463 (Q): HA 4.400 4.400 4.160 0.240 RESID 463 (Q): CA 59.395 59.395 59.309 0.087 RESID 463 (Q): CB 32.214 32.214 28.077 4.137 RESID 463 (Q): H 8.372 8.372 8.105 0.267 RESID 464 (Y): N 117.422 117.422 120.784 -3.362 RESID 464 (Y): HA 4.616 4.616 4.032 0.584 RESID 464 (Y): CA 61.677 61.677 61.331 0.346 RESID 464 (Y): CB 38.859 38.859 38.179 0.680 RESID 464 (Y): H 8.221 8.221 7.589 0.632 RESID 465 (A): N 120.655 120.655 117.568 3.087 RESID 465 (A): HA 3.715 3.715 3.897 -0.182 RESID 465 (A): CA 55.913 55.913 54.462 1.451 RESID 465 (A): CB 18.802 18.802 18.345 0.457 RESID 465 (A): H 8.637 8.637 7.788 0.849 RESID 466 (H): N 112.871 112.871 117.952 -5.081 RESID 466 (H): HA 4.141 4.141 4.354 -0.213 RESID 466 (H): CA 60.627 60.627 60.887 -0.260 RESID 466 (H): CB 28.858 28.858 30.138 -1.280 RESID 466 (H): H 7.852 7.852 7.697 0.155 RESID 467 (W): N 121.317 121.317 118.595 2.722 RESID 467 (W): HA 3.695 3.695 4.463 -0.768 RESID 467 (W): CA 62.342 62.342 60.774 1.568 RESID 467 (W): CB 27.505 27.505 29.006 -1.501 RESID 467 (W): H 8.668 8.668 7.783 0.885 RESID 468 (M): N 122.346 122.346 119.336 3.010 RESID 468 (M): HA 4.086 4.086 3.973 0.113 RESID 468 (M): CA 58.743 58.743 58.328 0.416 RESID 468 (M): CB 31.402 31.402 31.185 0.217 RESID 468 (M): H 9.790 9.790 7.970 1.820 RESID 469 (A): N 119.758 119.758 121.012 -1.254 RESID 469 (A): HA 3.705 3.705 3.923 -0.218 RESID 469 (A): CA 56.129 56.129 54.548 1.581 RESID 469 (A): CB 20.405 20.405 17.990 2.415 RESID 469 (A): H 7.702 7.702 7.667 0.035 RESID 470 (A): N 119.233 119.233 122.732 -3.499 RESID 470 (A): HA 3.546 3.546 3.604 -0.058 RESID 470 (A): CA 55.821 55.821 55.150 0.671 RESID 470 (A): CB 16.732 16.732 17.832 -1.100 RESID 470 (A): H 7.156 7.156 7.508 -0.352 RESID 471 (C): N 116.736 116.736 114.558 2.178 RESID 471 (C): HA 4.057 4.057 3.992 0.065 RESID 471 (C): CA 64.571 64.571 62.127 2.444 RESID 471 (C): CB 27.393 27.393 26.919 0.474 RESID 471 (C): H 8.256 8.256 8.339 -0.083 RESID 472 (R): N 118.644 118.644 118.834 -0.190 RESID 472 (R): HA 3.734 3.734 4.136 -0.402 RESID 472 (R): CA 60.204 60.204 58.042 2.162 RESID 472 (R): CB 30.317 30.317 30.424 -0.107 RESID 472 (R): H 8.403 8.403 7.815 0.588 RESID 473 (L): N 121.877 121.877 118.125 3.752 RESID 473 (L): HA 3.800 3.800 3.938 -0.138 RESID 473 (L): CA 59.855 59.855 56.755 3.100 RESID 473 (L): CB 40.420 40.420 38.656 1.764 RESID 473 (L): H 7.916 7.916 7.200 0.716 RESID 474 (A): N 122.765 122.765 122.647 0.118 RESID 474 (A): HA 4.480 4.480 3.722 0.758 RESID 474 (A): CA 55.261 55.261 54.406 0.855 RESID 474 (A): CB 19.875 19.875 17.953 1.922 RESID 474 (A): H 8.393 8.393 8.619 -0.226 RESID 475 (S): N 113.613 113.613 113.108 0.505 RESID 475 (S): HA 4.782 4.782 4.093 0.689 RESID 475 (S): CA 61.090 61.090 61.102 -0.012 RESID 475 (S): CB 63.612 63.612 63.235 0.377 RESID 475 (S): H 8.150 8.150 7.957 0.193 RESID 476 (K): N 118.734 118.734 117.925 0.809 RESID 476 (K): HA 4.553 4.553 4.199 0.354 RESID 476 (K): CA 55.144 55.144 56.065 -0.921 RESID 476 (K): CB 32.591 32.591 31.551 1.040 RESID 476 (K): H 7.239 7.239 7.493 -0.254 RESID 477 (G): N 107.818 107.818 108.304 -0.486 RESID 477 (G): CA 45.986 45.986 45.882 0.104 RESID 477 (G): H 8.401 8.401 8.070 0.331 RESID 478 (K): N 120.938 120.938 118.957 1.981 RESID 478 (K): HA 4.573 4.573 4.857 -0.284 RESID 478 (K): CA 54.847 54.847 54.362 0.485 RESID 478 (K): CB 35.321 35.321 35.748 -0.427 RESID 478 (K): H 8.142 8.142 7.154 0.988 RESID 479 (T): N 108.076 108.076 115.699 -7.623 RESID 479 (T): HA 4.671 4.671 4.373 0.298 RESID 479 (T): CA 59.191 59.191 60.508 -1.317 RESID 479 (T): CB 72.228 72.228 70.553 1.675 RESID 479 (T): H 7.926 7.926 8.256 -0.330 RESID 480 (M): N 116.403 116.403 117.538 -1.135 RESID 480 (M): HA 3.352 3.352 4.154 -0.802 RESID 480 (M): CA 57.947 57.947 56.866 1.081 RESID 480 (M): CB 33.920 33.920 30.832 3.087 RESID 480 (M): H 8.899 8.899 8.371 0.528 RESID 481 (A): N 117.786 117.786 120.876 -3.090 RESID 481 (A): HA 4.084 4.084 4.096 -0.012 RESID 481 (A): CA 52.595 52.595 54.018 -1.423 RESID 481 (A): CB 19.062 19.062 18.838 0.224 RESID 481 (A): H 7.645 7.645 7.918 -0.273 RESID 482 (D): N 120.348 120.348 115.957 4.391 RESID 482 (D): CB 44.616 44.616 39.241 5.375 RESID 482 (D): H 7.887 7.887 8.451 -0.564 RESID 483 (S): HA 4.223 4.223 3.999 0.224 RESID 483 (S): CA 61.455 61.455 61.615 -0.160 RESID 483 (S): CB 62.996 62.996 62.931 0.065 RESID 484 (S): N 116.845 116.845 114.413 2.432 RESID 484 (S): HA 4.321 4.321 4.393 -0.072 RESID 484 (S): CA 60.584 60.584 59.542 1.042 RESID 484 (S): CB 64.314 64.314 63.049 1.265 RESID 484 (S): H 8.875 8.875 7.732 1.143 RESID 485 (Y): N 124.153 124.153 120.610 3.543 RESID 485 (Y): HA 3.880 3.880 4.454 -0.574 RESID 485 (Y): CA 63.314 63.314 57.622 5.692 RESID 485 (Y): CB 37.741 37.741 36.781 0.961 RESID 485 (Y): H 8.018 8.018 7.280 0.738 RESID 486 (N): N 115.339 115.339 119.396 -4.057 RESID 486 (N): HA 3.941 3.941 4.453 -0.512 RESID 486 (N): CA 56.706 56.706 56.440 0.266 RESID 486 (N): CB 38.056 38.056 37.788 0.268 RESID 486 (N): H 8.665 8.665 8.806 -0.141 RESID 487 (L): N 119.454 119.454 119.344 0.110 RESID 487 (L): HA 3.938 3.938 4.208 -0.270 RESID 487 (L): CA 57.670 57.670 56.799 0.871 RESID 487 (L): CB 41.568 41.568 42.145 -0.577 RESID 487 (L): H 7.105 7.105 7.628 -0.523 RESID 488 (E): N 121.189 121.189 119.621 1.568 RESID 488 (E): HA 4.030 4.030 3.986 0.044 RESID 488 (E): CA 59.035 59.035 59.544 -0.509 RESID 488 (E): CB 29.085 29.085 29.663 -0.578 RESID 488 (E): H 8.053 8.053 8.228 -0.175 RESID 489 (V): N 119.073 119.073 115.392 3.681 RESID 489 (V): HA 3.018 3.018 3.783 -0.765 RESID 489 (V): CA 67.322 67.322 65.879 1.443 RESID 489 (V): CB 31.659 31.659 31.743 -0.084 RESID 489 (V): H 7.769 7.769 8.302 -0.533 RESID 490 (Q): N 116.214 116.214 117.710 -1.496 RESID 490 (Q): HA 3.832 3.832 4.148 -0.316 RESID 490 (Q): CA 58.756 58.756 57.868 0.888 RESID 490 (Q): CB 28.112 28.112 28.206 -0.094 RESID 490 (Q): H 7.542 7.542 7.811 -0.269 RESID 491 (N): N 120.003 120.003 118.920 1.083 RESID 491 (N): HA 4.419 4.419 4.616 -0.197 RESID 491 (N): CA 56.160 56.160 56.341 -0.181 RESID 491 (N): CB 38.060 38.060 38.764 -0.704 RESID 491 (N): H 8.582 8.582 7.662 0.920 RESID 492 (I): N 122.365 122.365 119.239 3.126 RESID 492 (I): CA 65.753 65.753 64.419 1.334 RESID 492 (I): CB 38.146 38.146 37.034 1.112 RESID 492 (I): H 8.186 8.186 7.442 0.744 RESID 493 (L): N 119.597 119.597 121.385 -1.788 RESID 493 (L): HA 4.005 4.005 3.976 0.029 RESID 493 (L): CA 58.859 58.859 58.644 0.215 RESID 493 (L): CB 41.536 41.536 40.200 1.336 RESID 493 (L): H 8.224 8.224 7.746 0.478 RESID 494 (S): N 114.884 114.884 114.888 -0.004 RESID 494 (S): HA 4.430 4.430 4.247 0.183 RESID 494 (S): CA 62.072 62.072 61.707 0.365 RESID 494 (S): CB 62.703 62.703 62.980 -0.278 RESID 494 (S): H 8.464 8.464 7.758 0.706 RESID 495 (F): N 123.047 123.047 121.263 1.784 RESID 495 (F): HA 4.377 4.377 4.185 0.192 RESID 495 (F): CA 60.913 60.913 60.809 0.104 RESID 495 (F): CB 39.050 39.050 38.765 0.285 RESID 495 (F): H 7.915 7.915 7.847 0.068 RESID 496 (L): N 119.311 119.311 117.439 1.872 RESID 496 (L): HA 3.905 3.905 4.154 -0.249 RESID 496 (L): CA 57.601 57.601 58.265 -0.664 RESID 496 (L): CB 41.901 41.901 41.680 0.221 RESID 496 (L): H 8.386 8.386 8.218 0.168 RESID 497 (K): N 117.550 117.550 119.645 -2.095 RESID 497 (K): HA 3.940 3.940 4.172 -0.232 RESID 497 (K): CA 58.275 58.275 58.703 -0.428 RESID 497 (K): CB 32.494 32.494 32.775 -0.281 RESID 497 (K): H 7.670 7.670 7.845 -0.175 RESID 498 (M): N 116.106 116.106 117.025 -0.919 RESID 498 (M): HA 4.354 4.354 4.629 -0.275 RESID 498 (M): CA 55.994 55.994 54.794 1.200 RESID 498 (M): CB 32.772 32.772 32.830 -0.058 RESID 498 (M): H 7.421 7.421 8.075 -0.654 RESID 499 (Q): N 118.651 118.651 119.764 -1.113 RESID 499 (Q): HA 4.184 4.184 3.979 0.205 RESID 499 (Q): CA 55.308 55.308 58.421 -3.113 RESID 499 (Q): H 7.617 7.617 7.236 0.381 N HA C CA CB H RESID 366 (M): -1.804 -0.051 ----- -0.722 -0.128 0.446 RESID 367 (G): -2.054 ----- ----- 0.237 ----- -0.208 RESID 368 (D): 1.271 -0.184 ----- 1.092 0.388 -0.101 RESID 369 (I): 0.642 0.125 ----- -0.440 0.684 0.307 RESID 370 (T): 1.963 -0.035 ----- 1.210 2.500 0.342 RESID 371 (S): -1.018 0.055 ----- 0.130 0.800 0.111 RESID 372 (I): 2.602 ----- ----- -4.391 2.275 0.120 RESID 373 (P): ----- -0.354 ----- 1.618 0.538 ----- RESID 374 (E): -3.052 0.321 ----- -0.975 2.926 -0.224 RESID 375 (L): -3.161 -0.236 ----- -1.057 1.824 -0.396 RESID 376 (A): -2.846 0.621 ----- -0.011 -0.632 -0.044 RESID 377 (D): 2.113 -0.541 ----- 0.349 2.291 -0.611 RESID 378 (Y): -0.487 0.480 ----- 3.101 1.267 1.234 RESID 379 (I): 5.658 -0.220 ----- 0.094 -0.659 0.978 RESID 380 (K): 3.078 0.174 ----- 1.644 0.831 -1.053 RESID 381 (V): 2.380 0.086 ----- 1.511 -0.985 1.334 RESID 382 (F): 7.562 -0.430 ----- -0.394 2.318 1.574 RESID 383 (K): 1.966 ----- ----- 0.584 -0.944 -0.419 RESID 384 (P): ----- ----- ----- 0.973 0.225 ----- RESID 385 (K): -2.716 0.321 ----- -2.580 0.576 -0.084 RESID 386 (K): 3.017 -0.173 ----- -0.596 0.963 -0.574 RESID 387 (L): 2.023 -0.322 ----- 0.865 -0.558 0.391 RESID 388 (T): -0.382 0.132 ----- -0.899 1.173 -0.233 RESID 389 (L): 5.744 -0.015 ----- -1.071 0.396 0.202 RESID 390 (K): 1.201 -0.105 ----- -0.716 0.912 0.230 RESID 391 (G): -0.139 ----- ----- -1.578 ----- -0.339 RESID 392 (Y): -7.864 -0.162 ----- -0.128 3.156 -0.160 RESID 393 (K): -0.294 -0.320 ----- 0.945 1.034 0.662 RESID 394 (Q): 6.265 -0.046 ----- 1.441 0.982 0.252 RESID 395 (Y): -0.702 0.338 ----- -0.701 2.522 0.468 RESID 396 (W): -3.799 -0.868 ----- 2.977 0.029 0.995 RESID 397 (C): 3.878 ----- ----- 0.562 0.750 -0.295 RESID 398 (T): -3.241 0.389 ----- -1.464 0.307 1.113 RESID 399 (F): -1.845 0.087 ----- -0.800 2.265 0.751 RESID 400 (K): -1.084 0.130 ----- 1.179 2.315 0.352 RESID 401 (D): 7.375 -0.152 ----- 0.182 -0.942 0.708 RESID 402 (T): 3.765 0.501 ----- -2.296 -0.848 0.506 RESID 403 (S): 0.573 0.987 ----- 1.255 0.966 0.855 RESID 404 (I): 2.991 0.083 ----- 1.117 0.991 0.796 RESID 405 (S): 6.042 0.119 ----- 0.645 0.987 0.556 RESID 406 (C): -4.518 0.363 ----- -0.668 1.283 -0.249 RESID 407 (Y): -5.495 0.551 ----- -0.015 -0.490 1.839 RESID 408 (K): -2.208 -0.436 ----- 3.292 -1.116 1.103 RESID 409 (S): -8.971 -0.061 ----- 0.224 1.264 -0.613 RESID 410 (K): -2.683 ----- ----- 1.281 0.605 -0.738 RESID 411 (E): -1.130 0.604 ----- 2.009 -0.772 0.325 RESID 412 (E): -1.172 0.068 ----- 0.221 1.438 -0.368 RESID 413 (S): -2.502 ----- ----- -1.277 -0.217 -0.603 RESID 414 (S): -0.510 -0.008 ----- 0.552 0.617 -0.607 RESID 415 (G): 0.729 ----- ----- -0.590 ----- -0.117 RESID 416 (T): 4.840 ----- ----- ----- -0.694 0.491 RESID 417 (P): ----- 1.487 ----- 0.686 -0.541 ----- RESID 418 (A): 3.364 -0.147 ----- 1.738 -0.751 0.360 RESID 419 (H): -6.598 -0.064 ----- -1.347 2.578 -0.779 RESID 420 (Q): 4.394 0.735 ----- 1.949 1.806 1.309 RESID 421 (M): 1.455 -0.131 ----- 0.230 -0.001 1.018 RESID 422 (N): 5.063 0.394 ----- -0.147 0.305 0.371 RESID 423 (L): 12.942 -0.227 ----- 0.928 2.481 0.355 RESID 424 (R): 3.422 -0.088 ----- 2.577 -2.448 0.484 RESID 425 (G): 2.028 ----- ----- 0.698 ----- 0.309 RESID 426 (C): -2.750 0.243 ----- 0.855 1.936 0.543 RESID 427 (E): -5.430 0.365 ----- -0.098 0.687 -0.240 RESID 428 (V): -1.470 0.668 ----- -1.223 0.182 0.178 RESID 429 (T): 0.236 ----- ----- -1.252 1.472 1.079 RESID 430 (P): ----- -0.005 ----- 0.022 0.786 ----- RESID 431 (D): -0.742 -0.269 ----- 0.222 -1.344 -1.030 RESID 432 (V): -0.031 0.141 ----- -1.025 1.812 0.089 RESID 433 (N): -3.934 -0.243 ----- 0.048 1.190 0.421 RESID 434 (I): 3.238 -0.303 ----- 1.021 -0.716 0.626 RESID 435 (S): 1.832 ----- ----- 0.688 -0.496 0.251 RESID 436 (G): 1.037 ----- ----- 0.155 ----- -0.197 RESID 437 (Q): -0.646 -0.532 ----- -0.015 0.381 -0.277 RESID 438 (K): 4.079 -0.292 ----- 1.276 -1.626 -0.183 RESID 439 (F): 8.538 -0.422 ----- -0.419 -1.979 -0.179 RESID 440 (N): -0.609 ----- ----- 0.196 -0.165 -0.771 RESID 441 (I): -3.110 0.191 ----- 1.395 5.439 0.847 RESID 442 (K): -2.963 0.263 ----- 1.991 0.994 0.768 RESID 443 (L): -0.804 0.597 ----- 0.004 1.349 1.575 RESID 444 (L): -3.005 0.248 ----- 0.571 -2.899 0.502 RESID 445 (I): 3.572 ----- ----- 0.354 -0.930 1.190 RESID 446 (P): ----- 0.099 ----- 1.776 0.250 ----- RESID 447 (V): 3.473 -0.023 ----- 0.505 0.821 -0.247 RESID 448 (A): 2.837 -0.159 ----- 0.836 -0.372 0.023 RESID 449 (E): -2.959 0.160 ----- -0.707 -0.583 -0.247 RESID 450 (G): 3.242 ----- ----- 1.049 ----- 0.331 RESID 451 (M): 0.857 0.050 ----- -0.742 -1.370 0.344 RESID 452 (N): 0.568 0.066 ----- -0.710 1.677 0.392 RESID 453 (E): 2.325 1.208 ----- -1.046 1.695 0.063 RESID 454 (I): 3.041 0.404 ----- 0.914 1.961 1.256 RESID 455 (W): 2.120 -0.155 ----- -1.837 1.035 1.244 RESID 456 (L): -2.658 0.218 ----- -0.524 0.795 1.673 RESID 457 (R): 1.888 0.760 ----- -0.505 1.145 1.066 RESID 458 (C): 1.813 -0.221 ----- -1.288 2.115 0.013 RESID 459 (D): -3.699 -0.057 ----- 1.409 1.304 0.005 RESID 460 (N): -5.135 -0.198 ----- -0.485 1.601 -0.433 RESID 461 (E): 0.487 ----- ----- 0.795 0.619 0.398 RESID 462 (K): 0.899 0.656 ----- 1.120 0.284 -0.262 RESID 463 (Q): 2.752 0.240 ----- 0.087 4.137 0.267 RESID 464 (Y): -3.362 0.584 ----- 0.346 0.680 0.632 RESID 465 (A): 3.087 -0.182 ----- 1.451 0.457 0.849 RESID 466 (H): -5.081 -0.213 ----- -0.260 -1.280 0.155 RESID 467 (W): 2.722 -0.768 ----- 1.568 -1.501 0.885 RESID 468 (M): 3.010 0.113 ----- 0.416 0.217 1.820 RESID 469 (A): -1.254 -0.218 ----- 1.581 2.415 0.035 RESID 470 (A): -3.499 -0.058 ----- 0.671 -1.100 -0.352 RESID 471 (C): 2.178 0.065 ----- 2.444 0.474 -0.083 RESID 472 (R): -0.190 -0.402 ----- 2.162 -0.107 0.588 RESID 473 (L): 3.752 -0.138 ----- 3.100 1.764 0.716 RESID 474 (A): 0.118 0.758 ----- 0.855 1.922 -0.226 RESID 475 (S): 0.505 0.689 ----- -0.012 0.377 0.193 RESID 476 (K): 0.809 0.354 ----- -0.921 1.040 -0.254 RESID 477 (G): -0.486 ----- ----- 0.104 ----- 0.331 RESID 478 (K): 1.981 -0.284 ----- 0.485 -0.427 0.988 RESID 479 (T): -7.623 0.298 ----- -1.317 1.675 -0.330 RESID 480 (M): -1.135 -0.802 ----- 1.081 3.087 0.528 RESID 481 (A): -3.090 -0.012 ----- -1.423 0.224 -0.273 RESID 482 (D): 4.391 ----- ----- ----- 5.375 -0.564 RESID 483 (S): ----- 0.224 ----- -0.160 0.065 ----- RESID 484 (S): 2.432 -0.072 ----- 1.042 1.265 1.143 RESID 485 (Y): 3.543 -0.574 ----- 5.692 0.961 0.738 RESID 486 (N): -4.057 -0.512 ----- 0.266 0.268 -0.141 RESID 487 (L): 0.110 -0.270 ----- 0.871 -0.577 -0.523 RESID 488 (E): 1.568 0.044 ----- -0.509 -0.578 -0.175 RESID 489 (V): 3.681 -0.765 ----- 1.443 -0.084 -0.533 RESID 490 (Q): -1.496 -0.316 ----- 0.888 -0.094 -0.269 RESID 491 (N): 1.083 -0.197 ----- -0.181 -0.704 0.920 RESID 492 (I): 3.126 ----- ----- 1.334 1.112 0.744 RESID 493 (L): -1.788 0.029 ----- 0.215 1.336 0.478 RESID 494 (S): -0.004 0.183 ----- 0.365 -0.278 0.706 RESID 495 (F): 1.784 0.192 ----- 0.104 0.285 0.068 RESID 496 (L): 1.872 -0.249 ----- -0.664 0.221 0.168 RESID 497 (K): -2.095 -0.232 ----- -0.428 -0.281 -0.175 RESID 498 (M): -0.919 -0.275 ----- 1.200 -0.058 -0.654 RESID 499 (Q): -1.113 0.205 ----- -3.113 ----- 0.381 DATA CS_STAT_INFO N RMS: 3.459 ppm Count: 128 Average Difference: -0.403 +/- 3.449 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 128 Average Difference: -0.028 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 133 Average Difference: -0.310 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.522 ppm Count: 127 Average Difference: -0.657 +/- 1.378 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 128 Average Difference: -0.266 +/- 0.621 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.272 -0.147 RESID 365 (H): CA 55.015 55.015 57.040 -2.025 RESID 365 (H): CB 31.929 31.929 28.824 3.105 RESID 366 (M): N 120.431 120.431 120.774 -0.343 RESID 366 (M): HA 4.345 4.345 4.497 -0.152 RESID 366 (M): CA 55.337 55.337 55.649 -0.312 RESID 366 (M): CB 32.668 32.668 32.759 -0.091 RESID 366 (M): H 8.373 8.373 8.633 -0.260 RESID 367 (G): N 109.318 109.318 110.401 -1.083 RESID 367 (G): CA 45.457 45.457 45.117 0.340 RESID 367 (G): H 8.224 8.224 8.191 0.033 RESID 368 (D): N 120.307 120.307 121.971 -1.664 RESID 368 (D): HA 4.600 4.600 4.718 -0.118 RESID 368 (D): CA 54.513 54.513 53.167 1.346 RESID 368 (D): CB 41.326 41.326 41.422 -0.096 RESID 368 (D): H 8.199 8.199 8.259 -0.060 RESID 369 (I): N 120.668 120.668 119.041 1.627 RESID 369 (I): HA 4.218 4.218 3.969 0.249 RESID 369 (I): CA 61.584 61.584 62.405 -0.821 RESID 369 (I): CB 38.768 38.768 38.221 0.547 RESID 369 (I): H 8.138 8.138 8.209 -0.071 RESID 370 (T): N 117.564 117.564 114.798 2.766 RESID 370 (T): HA 4.322 4.322 4.093 0.229 RESID 370 (T): CA 62.332 62.332 63.002 -0.669 RESID 370 (T): CB 69.946 69.946 69.027 0.919 RESID 370 (T): H 8.230 8.230 7.878 0.352 RESID 371 (S): N 118.467 118.467 118.397 0.070 RESID 371 (S): HA 4.445 4.445 4.684 -0.239 RESID 371 (S): CA 58.274 58.274 57.739 0.535 RESID 371 (S): CB 63.996 63.996 65.219 -1.223 RESID 371 (S): H 8.158 8.158 8.190 -0.032 RESID 372 (I): N 123.959 123.959 120.835 3.124 RESID 372 (I): CA 58.716 58.716 58.264 0.452 RESID 372 (I): CB 38.919 38.919 38.150 0.769 RESID 372 (I): H 8.112 8.112 8.443 -0.331 RESID 373 (P): HA 4.352 4.352 4.478 -0.126 RESID 373 (P): CA 63.181 63.181 62.333 0.848 RESID 373 (P): CB 31.707 31.707 31.766 -0.059 RESID 374 (E): N 119.349 119.349 123.550 -4.201 RESID 374 (E): HA 4.787 4.787 4.638 0.149 RESID 374 (E): CA 55.317 55.317 55.800 -0.483 RESID 374 (E): CB 33.591 33.591 30.395 3.196 RESID 374 (E): H 8.017 8.017 8.485 -0.468 RESID 375 (L): N 122.288 122.288 124.493 -2.205 RESID 375 (L): HA 4.478 4.478 4.649 -0.171 RESID 375 (L): CA 53.930 53.930 54.641 -0.711 RESID 375 (L): CB 44.656 44.656 42.656 2.000 RESID 375 (L): H 8.036 8.036 8.639 -0.603 RESID 376 (A): N 125.461 125.461 128.271 -2.810 RESID 376 (A): HA 5.246 5.246 4.806 0.440 RESID 376 (A): CA 51.745 51.745 51.745 0.000 RESID 376 (A): CB 21.586 21.586 22.209 -0.623 RESID 376 (A): H 8.181 8.181 8.214 -0.033 RESID 377 (D): N 122.242 122.242 118.801 3.441 RESID 377 (D): HA 4.319 4.319 4.414 -0.095 RESID 377 (D): CA 53.752 53.752 53.156 0.597 RESID 377 (D): CB 46.639 46.639 42.659 3.980 RESID 377 (D): H 8.326 8.326 8.782 -0.456 RESID 378 (Y): N 118.961 118.961 118.153 0.808 RESID 378 (Y): HA 5.391 5.391 4.528 0.863 RESID 378 (Y): CA 59.581 59.581 58.261 1.319 RESID 378 (Y): CB 39.023 39.023 38.137 0.886 RESID 378 (Y): H 8.869 8.869 6.798 2.071 RESID 379 (I): N 125.214 125.214 122.288 2.926 RESID 379 (I): HA 4.330 4.330 4.289 0.041 RESID 379 (I): CA 58.732 58.732 60.117 -1.385 RESID 379 (I): CB 40.976 40.976 42.225 -1.249 RESID 379 (I): H 8.608 8.608 8.019 0.589 RESID 380 (K): N 122.917 122.917 125.559 -2.642 RESID 380 (K): HA 5.112 5.112 5.440 -0.328 RESID 380 (K): CA 55.836 55.836 54.295 1.541 RESID 380 (K): CB 35.025 35.025 35.046 -0.021 RESID 380 (K): H 7.424 7.424 8.377 -0.953 RESID 381 (V): N 122.839 122.839 122.878 -0.039 RESID 381 (V): HA 5.263 5.263 4.574 0.689 RESID 381 (V): CA 61.516 61.516 61.190 0.326 RESID 381 (V): CB 35.148 35.148 36.223 -1.075 RESID 381 (V): H 9.223 9.223 8.103 1.120 RESID 382 (F): N 129.509 129.509 125.660 3.849 RESID 382 (F): HA 4.843 4.843 4.976 -0.133 RESID 382 (F): CA 55.505 55.505 56.688 -1.183 RESID 382 (F): CB 42.862 42.862 41.008 1.854 RESID 382 (F): H 9.451 9.451 8.665 0.786 RESID 383 (K): N 126.417 126.417 121.781 4.636 RESID 383 (K): CA 52.841 52.841 56.640 -3.799 RESID 383 (K): CB 33.219 33.219 30.502 2.717 RESID 383 (K): H 7.582 7.582 8.267 -0.685 RESID 384 (P): CA 63.697 63.697 62.812 0.885 RESID 384 (P): CB 31.969 31.969 32.340 -0.371 RESID 385 (K): N 118.026 118.026 118.183 -0.157 RESID 385 (K): HA 4.215 4.215 4.085 0.130 RESID 385 (K): CA 56.345 56.345 56.751 -0.406 RESID 385 (K): CB 33.033 33.033 32.301 0.732 RESID 385 (K): H 8.138 8.138 8.153 -0.015 RESID 386 (K): N 120.816 120.816 121.935 -1.119 RESID 386 (K): HA 4.186 4.186 4.111 0.075 RESID 386 (K): CA 56.862 56.862 57.770 -0.908 RESID 386 (K): CB 32.827 32.827 32.500 0.327 RESID 386 (K): H 7.727 7.727 8.195 -0.468 RESID 387 (L): N 121.214 121.214 119.603 1.611 RESID 387 (L): HA 4.168 4.168 4.405 -0.237 RESID 387 (L): CA 56.508 56.508 56.522 -0.014 RESID 387 (L): CB 41.642 41.642 42.361 -0.719 RESID 387 (L): H 8.241 8.241 7.786 0.455 RESID 388 (T): N 112.798 112.798 111.635 1.163 RESID 388 (T): HA 4.313 4.313 4.138 0.175 RESID 388 (T): CA 61.795 61.795 62.961 -1.166 RESID 388 (T): CB 69.875 69.875 68.331 1.544 RESID 388 (T): H 7.700 7.700 7.806 -0.106 RESID 389 (L): N 124.091 124.091 120.720 3.371 RESID 389 (L): HA 4.354 4.354 4.663 -0.309 RESID 389 (L): CA 55.533 55.533 55.150 0.383 RESID 389 (L): CB 42.298 42.298 42.608 -0.310 RESID 389 (L): H 8.260 8.260 8.266 -0.006 RESID 390 (K): N 121.153 121.153 119.259 1.894 RESID 390 (K): HA 4.320 4.320 4.836 -0.516 RESID 390 (K): CA 56.211 56.211 55.278 0.933 RESID 390 (K): CB 33.675 33.675 33.617 0.058 RESID 390 (K): H 8.202 8.202 8.010 0.192 RESID 391 (G): N 107.270 107.270 106.767 0.503 RESID 391 (G): CA 44.875 44.875 45.102 -0.227 RESID 391 (G): H 7.876 7.876 8.392 -0.516 RESID 392 (Y): N 118.471 118.471 126.176 -7.705 RESID 392 (Y): HA 4.446 4.446 4.366 0.080 RESID 392 (Y): CA 59.047 59.047 58.910 0.137 RESID 392 (Y): CB 39.825 39.825 38.331 1.494 RESID 392 (Y): H 8.183 8.183 8.290 -0.107 RESID 393 (K): N 122.833 122.833 126.672 -3.839 RESID 393 (K): HA 4.515 4.515 4.608 -0.093 RESID 393 (K): CA 55.174 55.174 55.388 -0.214 RESID 393 (K): CB 35.720 35.720 35.741 -0.021 RESID 393 (K): H 8.731 8.731 7.894 0.837 RESID 394 (Q): N 124.759 124.759 125.738 -0.979 RESID 394 (Q): HA 4.678 4.678 5.298 -0.620 RESID 394 (Q): CA 56.607 56.607 55.478 1.129 RESID 394 (Q): CB 31.048 31.048 29.857 1.191 RESID 394 (Q): H 8.776 8.776 8.798 -0.022 RESID 395 (Y): N 125.112 125.112 122.772 2.340 RESID 395 (Y): HA 5.074 5.074 5.463 -0.389 RESID 395 (Y): CA 57.164 57.164 55.437 1.728 RESID 395 (Y): CB 42.672 42.672 42.183 0.489 RESID 395 (Y): H 8.774 8.774 9.277 -0.503 RESID 396 (W): N 122.638 122.638 124.656 -2.018 RESID 396 (W): HA 4.682 4.682 5.293 -0.611 RESID 396 (W): CA 57.218 57.218 54.158 3.060 RESID 396 (W): CB 29.504 29.504 29.680 -0.176 RESID 396 (W): H 8.975 8.975 8.276 0.699 RESID 397 (C): N 127.146 127.146 124.889 2.257 RESID 397 (C): CA 57.367 57.367 57.141 0.226 RESID 397 (C): CB 31.706 31.706 29.574 2.132 RESID 397 (C): H 8.804 8.804 8.837 -0.033 RESID 398 (T): N 110.578 110.578 116.750 -6.172 RESID 398 (T): HA 5.358 5.358 5.087 0.271 RESID 398 (T): CA 58.704 58.704 60.503 -1.799 RESID 398 (T): CB 71.833 71.833 71.378 0.455 RESID 398 (T): H 9.090 9.090 7.691 1.399 RESID 399 (F): N 127.322 127.322 126.096 1.226 RESID 399 (F): HA 4.953 4.953 4.466 0.487 RESID 399 (F): CA 56.246 56.246 57.381 -1.135 RESID 399 (F): CB 42.185 42.185 38.628 3.557 RESID 399 (F): H 8.846 8.846 9.162 -0.316 RESID 400 (K): N 125.391 125.391 124.818 0.573 RESID 400 (K): HA 4.527 4.527 4.917 -0.390 RESID 400 (K): CA 55.977 55.977 54.580 1.397 RESID 400 (K): CB 35.915 35.915 35.221 0.694 RESID 400 (K): H 8.252 8.252 7.592 0.660 RESID 401 (D): N 125.083 125.083 123.681 1.402 RESID 401 (D): HA 4.078 4.078 4.333 -0.255 RESID 401 (D): CA 57.483 57.483 57.105 0.378 RESID 401 (D): CB 39.521 39.521 39.785 -0.264 RESID 401 (D): H 9.408 9.408 8.948 0.460 RESID 402 (T): N 112.024 112.024 116.173 -4.149 RESID 402 (T): HA 4.767 4.767 4.479 0.288 RESID 402 (T): CA 60.811 60.811 61.571 -0.759 RESID 402 (T): CB 68.823 68.823 68.989 -0.166 RESID 402 (T): H 8.224 8.224 8.333 -0.109 RESID 403 (S): N 116.142 116.142 117.201 -1.059 RESID 403 (S): HA 5.428 5.428 4.634 0.794 RESID 403 (S): CA 58.297 58.297 57.863 0.434 RESID 403 (S): CB 66.409 66.409 66.282 0.127 RESID 403 (S): H 8.197 8.197 7.968 0.229 RESID 404 (I): N 122.292 122.292 125.697 -3.405 RESID 404 (I): HA 4.929 4.929 4.408 0.521 RESID 404 (I): CA 59.804 59.804 59.107 0.697 RESID 404 (I): CB 41.420 41.420 38.364 3.056 RESID 404 (I): H 8.411 8.411 7.794 0.617 RESID 405 (S): N 122.244 122.244 120.463 1.781 RESID 405 (S): HA 4.966 4.966 4.549 0.417 RESID 405 (S): CA 57.735 57.735 57.045 0.690 RESID 405 (S): CB 65.388 65.388 64.520 0.868 RESID 405 (S): H 8.752 8.752 8.010 0.742 RESID 406 (C): N 120.004 120.004 122.899 -2.895 RESID 406 (C): HA 4.967 4.967 4.591 0.376 RESID 406 (C): CA 57.058 57.058 57.589 -0.531 RESID 406 (C): CB 29.440 29.440 27.914 1.526 RESID 406 (C): H 8.470 8.470 8.244 0.226 RESID 407 (Y): N 122.704 122.704 127.401 -4.697 RESID 407 (Y): HA 5.023 5.023 4.542 0.481 RESID 407 (Y): CA 56.983 56.983 57.475 -0.492 RESID 407 (Y): CB 41.574 41.574 39.927 1.647 RESID 407 (Y): H 10.013 10.013 8.407 1.606 RESID 408 (K): N 121.897 121.897 123.524 -1.627 RESID 408 (K): HA 4.346 4.346 4.755 -0.409 RESID 408 (K): CA 60.019 60.019 57.260 2.759 RESID 408 (K): CB 32.712 32.712 34.139 -1.427 RESID 408 (K): H 9.734 9.734 8.783 0.951 RESID 409 (S): N 106.720 106.720 113.321 -6.601 RESID 409 (S): HA 4.776 4.776 4.869 -0.093 RESID 409 (S): CA 57.180 57.180 57.741 -0.561 RESID 409 (S): CB 65.870 65.870 65.871 -0.001 RESID 409 (S): H 7.518 7.518 8.213 -0.695 RESID 410 (K): N 122.302 122.302 127.152 -4.850 RESID 410 (K): CA 59.234 59.234 58.242 0.992 RESID 410 (K): CB 32.299 32.299 31.806 0.492 RESID 410 (K): H 8.195 8.195 8.993 -0.798 RESID 411 (E): N 118.983 118.983 120.265 -1.282 RESID 411 (E): HA 4.782 4.782 4.120 0.662 RESID 411 (E): CA 59.535 59.535 59.032 0.503 RESID 411 (E): CB 28.688 28.688 29.333 -0.645 RESID 411 (E): H 8.752 8.752 8.630 0.122 RESID 412 (E): N 118.384 118.384 117.252 1.132 RESID 412 (E): HA 4.493 4.493 4.315 0.178 RESID 412 (E): CA 55.789 55.789 57.084 -1.295 RESID 412 (E): CB 30.005 30.005 30.041 -0.036 RESID 412 (E): H 7.234 7.234 7.821 -0.587 RESID 413 (S): N 114.767 114.767 114.812 -0.045 RESID 413 (S): CA 59.764 59.764 60.611 -0.848 RESID 413 (S): CB 62.965 62.965 61.884 1.081 RESID 413 (S): H 7.382 7.382 8.307 -0.925 RESID 414 (S): N 114.496 114.496 118.863 -4.367 RESID 414 (S): HA 4.560 4.560 4.539 0.021 RESID 414 (S): CA 58.574 58.574 59.310 -0.736 RESID 414 (S): CB 63.829 63.829 63.622 0.207 RESID 414 (S): H 7.682 7.682 8.011 -0.329 RESID 415 (G): N 111.107 111.107 109.473 1.634 RESID 415 (G): CA 44.233 44.233 44.609 -0.376 RESID 415 (G): H 7.918 7.918 7.540 0.378 RESID 416 (T): N 120.214 120.214 119.429 0.785 RESID 416 (T): CB 70.035 70.035 69.923 0.112 RESID 416 (T): H 8.622 8.622 8.271 0.351 RESID 417 (P): HA 4.475 4.475 4.146 0.329 RESID 417 (P): CA 63.045 63.045 62.739 0.305 RESID 417 (P): CB 31.578 31.578 31.886 -0.308 RESID 418 (A): N 125.591 125.591 125.789 -0.198 RESID 418 (A): HA 3.956 3.956 3.999 -0.043 RESID 418 (A): CA 54.535 54.535 54.004 0.531 RESID 418 (A): CB 18.907 18.907 19.380 -0.473 RESID 418 (A): H 8.288 8.288 8.448 -0.160 RESID 419 (H): N 108.119 108.119 115.194 -7.075 RESID 419 (H): HA 4.622 4.622 4.623 -0.001 RESID 419 (H): CA 54.580 54.580 55.980 -1.400 RESID 419 (H): CB 34.219 34.219 32.101 2.118 RESID 419 (H): H 7.072 7.072 7.817 -0.745 RESID 420 (Q): N 123.083 123.083 126.225 -3.142 RESID 420 (Q): HA 5.155 5.155 4.626 0.529 RESID 420 (Q): CA 55.504 55.504 54.883 0.621 RESID 420 (Q): CB 32.490 32.490 30.146 2.344 RESID 420 (Q): H 8.669 8.669 8.131 0.538 RESID 421 (M): N 122.330 122.330 122.596 -0.266 RESID 421 (M): HA 4.621 4.621 4.855 -0.234 RESID 421 (M): CA 54.892 54.892 53.660 1.232 RESID 421 (M): CB 35.650 35.650 36.478 -0.828 RESID 421 (M): H 8.995 8.995 8.003 0.992 RESID 422 (N): N 123.220 123.220 119.960 3.260 RESID 422 (N): HA 4.948 4.948 4.648 0.300 RESID 422 (N): CA 52.631 52.631 52.729 -0.098 RESID 422 (N): CB 38.739 38.739 37.520 1.218 RESID 422 (N): H 8.728 8.728 8.525 0.203 RESID 423 (L): N 126.072 126.072 121.885 4.187 RESID 423 (L): HA 4.116 4.116 4.257 -0.141 RESID 423 (L): CA 56.613 56.613 54.913 1.700 RESID 423 (L): CB 42.457 42.457 41.269 1.188 RESID 423 (L): H 8.942 8.942 8.094 0.848 RESID 424 (R): N 121.977 121.977 117.542 4.435 RESID 424 (R): HA 4.372 4.372 4.078 0.294 RESID 424 (R): CA 59.034 59.034 56.440 2.594 RESID 424 (R): CB 29.610 29.610 30.061 -0.450 RESID 424 (R): H 8.000 8.000 7.311 0.689 RESID 425 (G): N 114.852 114.852 106.720 8.132 RESID 425 (G): CA 45.810 45.810 46.033 -0.223 RESID 425 (G): H 9.033 9.033 8.437 0.596 RESID 426 (C): N 117.102 117.102 116.653 0.449 RESID 426 (C): HA 4.899 4.899 4.629 0.270 RESID 426 (C): CA 57.760 57.760 56.631 1.129 RESID 426 (C): CB 28.824 28.824 29.565 -0.741 RESID 426 (C): H 8.248 8.248 7.348 0.900 RESID 427 (E): N 119.501 119.501 120.938 -1.437 RESID 427 (E): HA 4.777 4.777 4.433 0.344 RESID 427 (E): CA 55.391 55.391 55.849 -0.458 RESID 427 (E): CB 31.938 31.938 32.230 -0.292 RESID 427 (E): H 8.449 8.449 9.030 -0.581 RESID 428 (V): N 125.286 125.286 120.766 4.520 RESID 428 (V): HA 4.890 4.890 4.565 0.325 RESID 428 (V): CA 60.752 60.752 61.624 -0.872 RESID 428 (V): CB 33.975 33.975 35.799 -1.824 RESID 428 (V): H 8.624 8.624 8.418 0.206 RESID 429 (T): N 124.132 124.132 124.204 -0.072 RESID 429 (T): CA 59.338 59.338 59.915 -0.577 RESID 429 (T): CB 72.021 72.021 68.955 3.066 RESID 429 (T): H 9.247 9.247 8.177 1.070 RESID 430 (P): HA 4.649 4.649 4.666 -0.017 RESID 430 (P): CA 62.738 62.738 62.575 0.163 RESID 430 (P): CB 33.568 33.568 32.003 1.565 RESID 431 (D): N 122.066 122.066 124.053 -1.987 RESID 431 (D): HA 4.647 4.647 4.735 -0.088 RESID 431 (D): CA 54.669 54.669 54.987 -0.318 RESID 431 (D): CB 42.105 42.105 42.363 -0.258 RESID 431 (D): H 8.250 8.250 8.444 -0.194 RESID 432 (V): N 121.874 121.874 123.530 -1.656 RESID 432 (V): HA 4.499 4.499 4.413 0.086 RESID 432 (V): CA 60.088 60.088 60.001 0.087 RESID 432 (V): CB 35.032 35.032 34.526 0.506 RESID 432 (V): H 8.305 8.305 8.122 0.183 RESID 433 (N): N 124.366 124.366 127.110 -2.744 RESID 433 (N): HA 4.682 4.682 4.953 -0.271 RESID 433 (N): CA 52.761 52.761 52.335 0.426 RESID 433 (N): CB 40.279 40.279 38.962 1.317 RESID 433 (N): H 8.637 8.637 8.160 0.477 RESID 434 (I): N 126.786 126.786 123.019 3.767 RESID 434 (I): HA 3.371 3.371 3.631 -0.260 RESID 434 (I): CA 64.518 64.518 62.935 1.583 RESID 434 (I): CB 37.175 37.175 37.771 -0.596 RESID 434 (I): H 8.943 8.943 8.280 0.663 RESID 435 (S): N 118.305 118.305 116.587 1.718 RESID 435 (S): CA 61.633 61.633 60.807 0.826 RESID 435 (S): CB 62.435 62.435 62.905 -0.470 RESID 435 (S): H 8.578 8.578 8.091 0.487 RESID 436 (G): N 107.443 107.443 106.439 1.004 RESID 436 (G): CA 44.861 44.861 44.564 0.297 RESID 436 (G): H 7.620 7.620 7.441 0.179 RESID 437 (Q): N 116.895 116.895 117.917 -1.022 RESID 437 (Q): HA 3.290 3.290 3.617 -0.327 RESID 437 (Q): CA 56.701 56.701 56.845 -0.144 RESID 437 (Q): CB 26.745 26.745 26.254 0.491 RESID 437 (Q): H 7.798 7.798 8.009 -0.211 RESID 438 (K): N 119.308 119.308 117.464 1.844 RESID 438 (K): HA 4.142 4.142 4.389 -0.247 RESID 438 (K): CA 55.043 55.043 54.335 0.708 RESID 438 (K): CB 33.945 33.945 34.072 -0.127 RESID 438 (K): H 7.522 7.522 7.373 0.149 RESID 439 (F): N 125.905 125.905 121.703 4.202 RESID 439 (F): HA 4.211 4.211 4.260 -0.049 RESID 439 (F): CA 55.639 55.639 56.878 -1.239 RESID 439 (F): CB 38.929 38.929 39.748 -0.819 RESID 439 (F): H 8.461 8.461 8.429 0.032 RESID 440 (N): N 120.787 120.787 121.889 -1.102 RESID 440 (N): CA 51.913 51.913 52.892 -0.979 RESID 440 (N): CB 40.803 40.803 41.123 -0.320 RESID 440 (N): H 7.638 7.638 8.428 -0.790 RESID 441 (I): N 123.421 123.421 126.362 -2.941 RESID 441 (I): HA 4.171 4.171 4.405 -0.234 RESID 441 (I): CA 61.567 61.567 59.730 1.837 RESID 441 (I): CB 41.487 41.487 40.385 1.102 RESID 441 (I): H 9.550 9.550 8.664 0.886 RESID 442 (K): N 126.267 126.267 129.136 -2.869 RESID 442 (K): HA 4.462 4.462 4.889 -0.427 RESID 442 (K): CA 56.383 56.383 55.463 0.920 RESID 442 (K): CB 32.987 32.987 34.259 -1.272 RESID 442 (K): H 8.703 8.703 8.037 0.666 RESID 443 (L): N 125.194 125.194 125.717 -0.523 RESID 443 (L): HA 5.272 5.272 5.010 0.262 RESID 443 (L): CA 53.349 53.349 53.569 -0.220 RESID 443 (L): CB 44.704 44.704 44.121 0.583 RESID 443 (L): H 9.223 9.223 9.414 -0.191 RESID 444 (L): N 122.753 122.753 126.046 -3.293 RESID 444 (L): HA 5.014 5.014 5.213 -0.199 RESID 444 (L): CA 53.918 53.918 53.228 0.690 RESID 444 (L): CB 43.624 43.624 46.802 -3.178 RESID 444 (L): H 8.420 8.420 7.990 0.430 RESID 445 (I): N 125.584 125.584 123.061 2.523 RESID 445 (I): CA 58.285 58.285 58.484 -0.200 RESID 445 (I): CB 41.036 41.036 40.459 0.577 RESID 445 (I): H 9.010 9.010 8.024 0.986 RESID 446 (P): HA 4.919 4.919 4.665 0.254 RESID 446 (P): CA 64.033 64.033 63.146 0.887 RESID 446 (P): CB 31.947 31.947 31.071 0.876 RESID 447 (V): N 119.780 119.780 117.278 2.502 RESID 447 (V): HA 4.503 4.503 4.509 -0.006 RESID 447 (V): CA 60.342 60.342 59.339 1.003 RESID 447 (V): CB 35.266 35.266 34.392 0.874 RESID 447 (V): H 8.304 8.304 8.509 -0.205 RESID 448 (A): N 125.178 125.178 121.861 3.317 RESID 448 (A): HA 3.975 3.975 4.169 -0.194 RESID 448 (A): CA 55.561 55.561 54.700 0.861 RESID 448 (A): CB 17.988 17.988 18.311 -0.323 RESID 448 (A): H 8.526 8.526 8.481 0.045 RESID 449 (E): N 114.625 114.625 118.752 -4.127 RESID 449 (E): HA 4.290 4.290 4.088 0.202 RESID 449 (E): CA 56.731 56.731 57.659 -0.928 RESID 449 (E): CB 29.260 29.260 29.738 -0.478 RESID 449 (E): H 8.402 8.402 8.503 -0.101 RESID 450 (G): N 109.432 109.432 105.340 4.092 RESID 450 (G): CA 45.837 45.837 44.790 1.047 RESID 450 (G): H 7.711 7.711 7.644 0.067 RESID 451 (M): N 121.382 121.382 119.806 1.576 RESID 451 (M): HA 5.076 5.076 4.979 0.097 RESID 451 (M): CA 53.860 53.860 54.768 -0.908 RESID 451 (M): CB 35.942 35.942 36.827 -0.885 RESID 451 (M): H 8.355 8.355 8.072 0.283 RESID 452 (N): N 123.538 123.538 121.820 1.718 RESID 452 (N): HA 4.953 4.953 4.853 0.100 RESID 452 (N): CA 51.748 51.748 52.693 -0.945 RESID 452 (N): CB 40.642 40.642 40.261 0.381 RESID 452 (N): H 9.338 9.338 8.368 0.970 RESID 453 (E): N 125.978 125.978 124.683 1.295 RESID 453 (E): HA 5.344 5.344 3.769 1.575 RESID 453 (E): CA 55.273 55.273 56.212 -0.939 RESID 453 (E): CB 31.743 31.743 29.611 2.131 RESID 453 (E): H 8.168 8.168 8.556 -0.388 RESID 454 (I): N 126.776 126.776 126.203 0.573 RESID 454 (I): HA 4.566 4.566 3.965 0.601 RESID 454 (I): CA 60.048 60.048 60.072 -0.024 RESID 454 (I): CB 42.262 42.262 39.931 2.331 RESID 454 (I): H 9.000 9.000 7.308 1.692 RESID 455 (W): N 125.987 125.987 127.189 -1.202 RESID 455 (W): HA 4.592 4.592 4.990 -0.398 RESID 455 (W): CA 53.790 53.790 54.963 -1.173 RESID 455 (W): CB 31.386 31.386 30.084 1.302 RESID 455 (W): H 9.278 9.278 8.068 1.210 RESID 456 (L): N 120.912 120.912 120.851 0.061 RESID 456 (L): HA 5.362 5.362 4.869 0.493 RESID 456 (L): CA 53.216 53.216 54.118 -0.902 RESID 456 (L): CB 43.594 43.594 43.087 0.508 RESID 456 (L): H 9.534 9.534 8.168 1.366 RESID 457 (R): N 123.669 123.669 121.789 1.880 RESID 457 (R): HA 5.271 5.271 4.720 0.551 RESID 457 (R): CA 55.417 55.417 55.698 -0.281 RESID 457 (R): CB 33.262 33.262 32.740 0.522 RESID 457 (R): H 9.439 9.439 7.930 1.509 RESID 458 (C): N 125.273 125.273 122.837 2.436 RESID 458 (C): HA 4.698 4.698 4.726 -0.029 RESID 458 (C): CA 58.792 58.792 57.517 1.275 RESID 458 (C): CB 30.403 30.403 31.336 -0.933 RESID 458 (C): H 8.652 8.652 8.878 -0.226 RESID 459 (D): N 119.661 119.661 117.763 1.898 RESID 459 (D): HA 4.740 4.740 5.096 -0.356 RESID 459 (D): CA 56.228 56.228 54.119 2.109 RESID 459 (D): CB 43.585 43.585 41.799 1.786 RESID 459 (D): H 9.116 9.116 8.585 0.531 RESID 460 (N): N 109.173 109.173 116.463 -7.290 RESID 460 (N): HA 4.372 4.372 4.783 -0.411 RESID 460 (N): CA 52.014 52.014 52.016 -0.002 RESID 460 (N): CB 40.811 40.811 41.667 -0.856 RESID 460 (N): H 7.054 7.054 6.635 0.419 RESID 461 (E): N 119.220 119.220 123.393 -4.173 RESID 461 (E): CA 60.044 60.044 60.184 -0.140 RESID 461 (E): CB 29.768 29.768 29.591 0.177 RESID 461 (E): H 8.937 8.937 9.014 -0.077 RESID 462 (K): N 120.647 120.647 119.769 0.878 RESID 462 (K): HA 4.645 4.645 4.085 0.560 RESID 462 (K): CA 60.536 60.536 59.368 1.168 RESID 462 (K): CB 32.228 32.228 31.827 0.401 RESID 462 (K): H 8.033 8.033 8.372 -0.339 RESID 463 (Q): N 121.938 121.938 118.492 3.446 RESID 463 (Q): HA 4.400 4.400 4.093 0.307 RESID 463 (Q): CA 59.395 59.395 58.723 0.672 RESID 463 (Q): CB 32.214 32.214 28.049 4.165 RESID 463 (Q): H 8.372 8.372 7.956 0.416 RESID 464 (Y): N 117.422 117.422 121.288 -3.866 RESID 464 (Y): HA 4.616 4.616 4.115 0.501 RESID 464 (Y): CA 61.677 61.677 61.541 0.136 RESID 464 (Y): CB 38.859 38.859 38.202 0.658 RESID 464 (Y): H 8.221 8.221 8.194 0.027 RESID 465 (A): N 120.655 120.655 118.411 2.244 RESID 465 (A): HA 3.715 3.715 4.044 -0.329 RESID 465 (A): CA 55.913 55.913 54.694 1.219 RESID 465 (A): CB 18.802 18.802 18.266 0.536 RESID 465 (A): H 8.637 8.637 7.935 0.702 RESID 466 (H): N 112.871 112.871 117.877 -5.006 RESID 466 (H): HA 4.141 4.141 4.514 -0.373 RESID 466 (H): CA 60.627 60.627 60.213 0.414 RESID 466 (H): CB 28.858 28.858 30.380 -1.522 RESID 466 (H): H 7.852 7.852 8.039 -0.187 RESID 467 (W): N 121.317 121.317 119.661 1.656 RESID 467 (W): HA 3.695 3.695 4.286 -0.591 RESID 467 (W): CA 62.342 62.342 62.038 0.304 RESID 467 (W): CB 27.505 27.505 29.203 -1.698 RESID 467 (W): H 8.668 8.668 8.060 0.608 RESID 468 (M): N 122.346 122.346 117.693 4.653 RESID 468 (M): HA 4.086 4.086 3.834 0.252 RESID 468 (M): CA 58.743 58.743 59.165 -0.422 RESID 468 (M): CB 31.402 31.402 31.584 -0.182 RESID 468 (M): H 9.790 9.790 8.277 1.513 RESID 469 (A): N 119.758 119.758 121.746 -1.988 RESID 469 (A): HA 3.705 3.705 3.915 -0.210 RESID 469 (A): CA 56.129 56.129 54.623 1.506 RESID 469 (A): CB 20.405 20.405 18.249 2.156 RESID 469 (A): H 7.702 7.702 7.602 0.100 RESID 470 (A): N 119.233 119.233 120.654 -1.421 RESID 470 (A): HA 3.546 3.546 3.775 -0.229 RESID 470 (A): CA 55.821 55.821 54.584 1.237 RESID 470 (A): CB 16.732 16.732 17.593 -0.861 RESID 470 (A): H 7.156 7.156 7.686 -0.530 RESID 471 (C): N 116.736 116.736 113.853 2.883 RESID 471 (C): HA 4.057 4.057 4.213 -0.156 RESID 471 (C): CA 64.571 64.571 61.843 2.728 RESID 471 (C): CB 27.393 27.393 27.757 -0.364 RESID 471 (C): H 8.256 8.256 8.184 0.072 RESID 472 (R): N 118.644 118.644 120.067 -1.423 RESID 472 (R): HA 3.734 3.734 4.116 -0.382 RESID 472 (R): CA 60.204 60.204 59.129 1.075 RESID 472 (R): CB 30.317 30.317 30.184 0.133 RESID 472 (R): H 8.403 8.403 7.635 0.768 RESID 473 (L): N 121.877 121.877 116.718 5.159 RESID 473 (L): HA 3.800 3.800 4.342 -0.542 RESID 473 (L): CA 59.855 59.855 56.837 3.018 RESID 473 (L): CB 40.420 40.420 39.798 0.622 RESID 473 (L): H 7.916 7.916 7.637 0.279 RESID 474 (A): N 122.765 122.765 122.743 0.022 RESID 474 (A): HA 4.480 4.480 4.141 0.339 RESID 474 (A): CA 55.261 55.261 54.610 0.651 RESID 474 (A): CB 19.875 19.875 18.077 1.798 RESID 474 (A): H 8.393 8.393 7.757 0.636 RESID 475 (S): N 113.613 113.613 112.408 1.205 RESID 475 (S): HA 4.782 4.782 4.302 0.480 RESID 475 (S): CA 61.090 61.090 61.413 -0.323 RESID 475 (S): CB 63.612 63.612 63.187 0.425 RESID 475 (S): H 8.150 8.150 7.799 0.351 RESID 476 (K): N 118.734 118.734 117.652 1.082 RESID 476 (K): HA 4.553 4.553 4.174 0.379 RESID 476 (K): CA 55.144 55.144 57.142 -1.998 RESID 476 (K): CB 32.591 32.591 32.165 0.426 RESID 476 (K): H 7.239 7.239 7.790 -0.551 RESID 477 (G): N 107.818 107.818 108.805 -0.987 RESID 477 (G): CA 45.986 45.986 45.336 0.650 RESID 477 (G): H 8.401 8.401 7.691 0.710 RESID 478 (K): N 120.938 120.938 122.425 -1.487 RESID 478 (K): HA 4.573 4.573 4.544 0.029 RESID 478 (K): CA 54.847 54.847 55.014 -0.167 RESID 478 (K): CB 35.321 35.321 33.912 1.409 RESID 478 (K): H 8.142 8.142 8.004 0.138 RESID 479 (T): N 108.076 108.076 111.074 -2.998 RESID 479 (T): HA 4.671 4.671 4.312 0.359 RESID 479 (T): CA 59.191 59.191 61.025 -1.834 RESID 479 (T): CB 72.228 72.228 69.940 2.288 RESID 479 (T): H 7.926 7.926 8.011 -0.085 RESID 480 (M): N 116.403 116.403 119.025 -2.622 RESID 480 (M): HA 3.352 3.352 4.198 -0.846 RESID 480 (M): CA 57.947 57.947 56.865 1.082 RESID 480 (M): CB 33.920 33.920 31.872 2.048 RESID 480 (M): H 8.899 8.899 8.431 0.468 RESID 481 (A): N 117.786 117.786 119.937 -2.151 RESID 481 (A): HA 4.084 4.084 3.906 0.178 RESID 481 (A): CA 52.595 52.595 51.389 1.206 RESID 481 (A): CB 19.062 19.062 18.437 0.625 RESID 481 (A): H 7.645 7.645 7.521 0.124 RESID 482 (D): N 120.348 120.348 119.793 0.555 RESID 482 (D): CB 44.616 44.616 41.650 2.966 RESID 482 (D): H 7.887 7.887 7.563 0.324 RESID 483 (S): HA 4.223 4.223 4.509 -0.286 RESID 483 (S): CA 61.455 61.455 60.578 0.877 RESID 483 (S): CB 62.996 62.996 63.711 -0.715 RESID 484 (S): N 116.845 116.845 116.509 0.336 RESID 484 (S): HA 4.321 4.321 4.508 -0.187 RESID 484 (S): CA 60.584 60.584 60.371 0.213 RESID 484 (S): CB 64.314 64.314 63.509 0.805 RESID 484 (S): H 8.875 8.875 7.897 0.978 RESID 485 (Y): N 124.153 124.153 121.513 2.640 RESID 485 (Y): HA 3.880 3.880 4.021 -0.141 RESID 485 (Y): CA 63.314 63.314 58.842 4.472 RESID 485 (Y): CB 37.741 37.741 36.489 1.252 RESID 485 (Y): H 8.018 8.018 8.564 -0.546 RESID 486 (N): N 115.339 115.339 118.523 -3.184 RESID 486 (N): HA 3.941 3.941 3.544 0.397 RESID 486 (N): CA 56.706 56.706 55.584 1.122 RESID 486 (N): CB 38.056 38.056 37.709 0.347 RESID 486 (N): H 8.665 8.665 7.557 1.108 RESID 487 (L): N 119.454 119.454 119.939 -0.485 RESID 487 (L): HA 3.938 3.938 4.077 -0.139 RESID 487 (L): CA 57.670 57.670 57.532 0.138 RESID 487 (L): CB 41.568 41.568 42.118 -0.550 RESID 487 (L): H 7.105 7.105 7.995 -0.890 RESID 488 (E): N 121.189 121.189 119.123 2.066 RESID 488 (E): HA 4.030 4.030 3.937 0.093 RESID 488 (E): CA 59.035 59.035 59.594 -0.560 RESID 488 (E): CB 29.085 29.085 29.711 -0.626 RESID 488 (E): H 8.053 8.053 7.494 0.559 RESID 489 (V): N 119.073 119.073 116.061 3.012 RESID 489 (V): HA 3.018 3.018 3.743 -0.725 RESID 489 (V): CA 67.322 67.322 65.904 1.418 RESID 489 (V): CB 31.659 31.659 31.878 -0.219 RESID 489 (V): H 7.769 7.769 8.245 -0.476 RESID 490 (Q): N 116.214 116.214 117.987 -1.773 RESID 490 (Q): HA 3.832 3.832 4.030 -0.198 RESID 490 (Q): CA 58.756 58.756 58.294 0.462 RESID 490 (Q): CB 28.112 28.112 27.847 0.265 RESID 490 (Q): H 7.542 7.542 7.836 -0.294 RESID 491 (N): N 120.003 120.003 116.548 3.455 RESID 491 (N): HA 4.419 4.419 4.784 -0.365 RESID 491 (N): CA 56.160 56.160 55.217 0.943 RESID 491 (N): CB 38.060 38.060 38.897 -0.837 RESID 491 (N): H 8.582 8.582 7.842 0.740 RESID 492 (I): N 122.365 122.365 117.821 4.544 RESID 492 (I): CA 65.753 65.753 63.212 2.541 RESID 492 (I): CB 38.146 38.146 37.544 0.602 RESID 492 (I): H 8.186 8.186 7.490 0.696 RESID 493 (L): N 119.597 119.597 120.665 -1.068 RESID 493 (L): HA 4.005 4.005 4.113 -0.108 RESID 493 (L): CA 58.859 58.859 57.268 1.591 RESID 493 (L): CB 41.536 41.536 41.721 -0.185 RESID 493 (L): H 8.224 8.224 7.585 0.639 RESID 494 (S): N 114.884 114.884 114.833 0.051 RESID 494 (S): HA 4.430 4.430 4.242 0.188 RESID 494 (S): CA 62.072 62.072 61.364 0.708 RESID 494 (S): CB 62.703 62.703 62.832 -0.129 RESID 494 (S): H 8.464 8.464 8.058 0.406 RESID 495 (F): N 123.047 123.047 120.105 2.942 RESID 495 (F): HA 4.377 4.377 4.317 0.060 RESID 495 (F): CA 60.913 60.913 61.244 -0.331 RESID 495 (F): CB 39.050 39.050 39.131 -0.081 RESID 495 (F): H 7.915 7.915 7.843 0.072 RESID 496 (L): N 119.311 119.311 117.235 2.076 RESID 496 (L): HA 3.905 3.905 4.200 -0.295 RESID 496 (L): CA 57.601 57.601 58.319 -0.717 RESID 496 (L): CB 41.901 41.901 41.042 0.859 RESID 496 (L): H 8.386 8.386 7.980 0.406 RESID 497 (K): N 117.550 117.550 120.982 -3.432 RESID 497 (K): HA 3.940 3.940 4.175 -0.235 RESID 497 (K): CA 58.275 58.275 58.700 -0.425 RESID 497 (K): CB 32.494 32.494 32.653 -0.159 RESID 497 (K): H 7.670 7.670 7.838 -0.168 RESID 498 (M): N 116.106 116.106 116.772 -0.666 RESID 498 (M): HA 4.354 4.354 4.666 -0.312 RESID 498 (M): CA 55.994 55.994 54.040 1.954 RESID 498 (M): CB 32.772 32.772 32.264 0.508 RESID 498 (M): H 7.421 7.421 7.660 -0.239 RESID 499 (Q): N 118.651 118.651 118.630 0.021 RESID 499 (Q): HA 4.184 4.184 3.941 0.243 RESID 499 (Q): CA 55.308 55.308 56.796 -1.488 RESID 499 (Q): H 7.617 7.617 7.658 -0.041 N HA C CA CB H RESID 366 (M): -0.343 -0.152 ----- -0.312 -0.091 -0.260 RESID 367 (G): -1.083 ----- ----- 0.340 ----- 0.033 RESID 368 (D): -1.664 -0.118 ----- 1.346 -0.096 -0.060 RESID 369 (I): 1.627 0.249 ----- -0.821 0.547 -0.071 RESID 370 (T): 2.766 0.229 ----- -0.669 0.919 0.352 RESID 371 (S): 0.070 -0.239 ----- 0.535 -1.223 -0.032 RESID 372 (I): 3.124 ----- ----- 0.452 0.769 -0.331 RESID 373 (P): ----- -0.126 ----- 0.848 -0.059 ----- RESID 374 (E): -4.201 0.149 ----- -0.483 3.196 -0.468 RESID 375 (L): -2.205 -0.171 ----- -0.711 2.000 -0.603 RESID 376 (A): -2.810 0.440 ----- 0.000 -0.623 -0.033 RESID 377 (D): 3.441 -0.095 ----- 0.597 3.980 -0.456 RESID 378 (Y): 0.808 0.863 ----- 1.319 0.886 2.071 RESID 379 (I): 2.926 0.041 ----- -1.385 -1.249 0.589 RESID 380 (K): -2.642 -0.328 ----- 1.541 -0.021 -0.953 RESID 381 (V): -0.039 0.689 ----- 0.326 -1.075 1.120 RESID 382 (F): 3.849 -0.133 ----- -1.183 1.854 0.786 RESID 383 (K): 4.636 ----- ----- -3.799 2.717 -0.685 RESID 384 (P): ----- ----- ----- 0.885 -0.371 ----- RESID 385 (K): -0.157 0.130 ----- -0.406 0.732 -0.015 RESID 386 (K): -1.119 0.075 ----- -0.908 0.327 -0.468 RESID 387 (L): 1.611 -0.237 ----- -0.014 -0.719 0.455 RESID 388 (T): 1.163 0.175 ----- -1.166 1.544 -0.106 RESID 389 (L): 3.371 -0.309 ----- 0.383 -0.310 -0.006 RESID 390 (K): 1.894 -0.516 ----- 0.933 0.058 0.192 RESID 391 (G): 0.503 ----- ----- -0.227 ----- -0.516 RESID 392 (Y): -7.705 0.080 ----- 0.137 1.494 -0.107 RESID 393 (K): -3.839 -0.093 ----- -0.214 -0.021 0.837 RESID 394 (Q): -0.979 -0.620 ----- 1.129 1.191 -0.022 RESID 395 (Y): 2.340 -0.389 ----- 1.728 0.489 -0.503 RESID 396 (W): -2.018 -0.611 ----- 3.060 -0.176 0.699 RESID 397 (C): 2.257 ----- ----- 0.226 2.132 -0.033 RESID 398 (T): -6.172 0.271 ----- -1.799 0.455 1.399 RESID 399 (F): 1.226 0.487 ----- -1.135 3.557 -0.316 RESID 400 (K): 0.573 -0.390 ----- 1.397 0.694 0.660 RESID 401 (D): 1.402 -0.255 ----- 0.378 -0.264 0.460 RESID 402 (T): -4.149 0.288 ----- -0.759 -0.166 -0.109 RESID 403 (S): -1.059 0.794 ----- 0.434 0.127 0.229 RESID 404 (I): -3.405 0.521 ----- 0.697 3.056 0.617 RESID 405 (S): 1.781 0.417 ----- 0.690 0.868 0.742 RESID 406 (C): -2.895 0.376 ----- -0.531 1.526 0.226 RESID 407 (Y): -4.697 0.481 ----- -0.492 1.647 1.606 RESID 408 (K): -1.627 -0.409 ----- 2.759 -1.427 0.951 RESID 409 (S): -6.601 -0.093 ----- -0.561 -0.001 -0.695 RESID 410 (K): -4.850 ----- ----- 0.992 0.492 -0.798 RESID 411 (E): -1.282 0.662 ----- 0.503 -0.645 0.122 RESID 412 (E): 1.132 0.178 ----- -1.295 -0.036 -0.587 RESID 413 (S): -0.045 ----- ----- -0.848 1.081 -0.925 RESID 414 (S): -4.367 0.021 ----- -0.736 0.207 -0.329 RESID 415 (G): 1.634 ----- ----- -0.376 ----- 0.378 RESID 416 (T): 0.785 ----- ----- ----- 0.112 0.351 RESID 417 (P): ----- 0.329 ----- 0.305 -0.308 ----- RESID 418 (A): -0.198 -0.043 ----- 0.531 -0.473 -0.160 RESID 419 (H): -7.075 -0.001 ----- -1.400 2.118 -0.745 RESID 420 (Q): -3.142 0.529 ----- 0.621 2.344 0.538 RESID 421 (M): -0.266 -0.234 ----- 1.232 -0.828 0.992 RESID 422 (N): 3.260 0.300 ----- -0.098 1.218 0.203 RESID 423 (L): 4.187 -0.141 ----- 1.700 1.188 0.848 RESID 424 (R): 4.435 0.294 ----- 2.594 -0.450 0.689 RESID 425 (G): 8.132 ----- ----- -0.223 ----- 0.596 RESID 426 (C): 0.449 0.270 ----- 1.129 -0.741 0.900 RESID 427 (E): -1.437 0.344 ----- -0.458 -0.292 -0.581 RESID 428 (V): 4.520 0.325 ----- -0.872 -1.824 0.206 RESID 429 (T): -0.072 ----- ----- -0.577 3.066 1.070 RESID 430 (P): ----- -0.017 ----- 0.163 1.565 ----- RESID 431 (D): -1.987 -0.088 ----- -0.318 -0.258 -0.194 RESID 432 (V): -1.656 0.086 ----- 0.087 0.506 0.183 RESID 433 (N): -2.744 -0.271 ----- 0.426 1.317 0.477 RESID 434 (I): 3.767 -0.260 ----- 1.583 -0.596 0.663 RESID 435 (S): 1.718 ----- ----- 0.826 -0.470 0.487 RESID 436 (G): 1.004 ----- ----- 0.297 ----- 0.179 RESID 437 (Q): -1.022 -0.327 ----- -0.144 0.491 -0.211 RESID 438 (K): 1.844 -0.247 ----- 0.708 -0.127 0.149 RESID 439 (F): 4.202 -0.049 ----- -1.239 -0.819 0.032 RESID 440 (N): -1.102 ----- ----- -0.979 -0.320 -0.790 RESID 441 (I): -2.941 -0.234 ----- 1.837 1.102 0.886 RESID 442 (K): -2.869 -0.427 ----- 0.920 -1.272 0.666 RESID 443 (L): -0.523 0.262 ----- -0.220 0.583 -0.191 RESID 444 (L): -3.293 -0.199 ----- 0.690 -3.178 0.430 RESID 445 (I): 2.523 ----- ----- -0.200 0.577 0.986 RESID 446 (P): ----- 0.254 ----- 0.887 0.876 ----- RESID 447 (V): 2.502 -0.006 ----- 1.003 0.874 -0.205 RESID 448 (A): 3.317 -0.194 ----- 0.861 -0.323 0.045 RESID 449 (E): -4.127 0.202 ----- -0.928 -0.478 -0.101 RESID 450 (G): 4.092 ----- ----- 1.047 ----- 0.067 RESID 451 (M): 1.576 0.097 ----- -0.908 -0.885 0.283 RESID 452 (N): 1.718 0.100 ----- -0.945 0.381 0.970 RESID 453 (E): 1.295 1.575 ----- -0.939 2.131 -0.388 RESID 454 (I): 0.573 0.601 ----- -0.024 2.331 1.692 RESID 455 (W): -1.202 -0.398 ----- -1.173 1.302 1.210 RESID 456 (L): 0.061 0.493 ----- -0.902 0.508 1.366 RESID 457 (R): 1.880 0.551 ----- -0.281 0.522 1.509 RESID 458 (C): 2.436 -0.029 ----- 1.275 -0.933 -0.226 RESID 459 (D): 1.898 -0.356 ----- 2.109 1.786 0.531 RESID 460 (N): -7.290 -0.411 ----- -0.002 -0.856 0.419 RESID 461 (E): -4.173 ----- ----- -0.140 0.177 -0.077 RESID 462 (K): 0.878 0.560 ----- 1.168 0.401 -0.339 RESID 463 (Q): 3.446 0.307 ----- 0.672 4.165 0.416 RESID 464 (Y): -3.866 0.501 ----- 0.136 0.658 0.027 RESID 465 (A): 2.244 -0.329 ----- 1.219 0.536 0.702 RESID 466 (H): -5.006 -0.373 ----- 0.414 -1.522 -0.187 RESID 467 (W): 1.656 -0.591 ----- 0.304 -1.698 0.608 RESID 468 (M): 4.653 0.252 ----- -0.422 -0.182 1.513 RESID 469 (A): -1.988 -0.210 ----- 1.506 2.156 0.100 RESID 470 (A): -1.421 -0.229 ----- 1.237 -0.861 -0.530 RESID 471 (C): 2.883 -0.156 ----- 2.728 -0.364 0.072 RESID 472 (R): -1.423 -0.382 ----- 1.075 0.133 0.768 RESID 473 (L): 5.159 -0.542 ----- 3.018 0.622 0.279 RESID 474 (A): 0.022 0.339 ----- 0.651 1.798 0.636 RESID 475 (S): 1.205 0.480 ----- -0.323 0.425 0.351 RESID 476 (K): 1.082 0.379 ----- -1.998 0.426 -0.551 RESID 477 (G): -0.987 ----- ----- 0.650 ----- 0.710 RESID 478 (K): -1.487 0.029 ----- -0.167 1.409 0.138 RESID 479 (T): -2.998 0.359 ----- -1.834 2.288 -0.085 RESID 480 (M): -2.622 -0.846 ----- 1.082 2.048 0.468 RESID 481 (A): -2.151 0.178 ----- 1.206 0.625 0.124 RESID 482 (D): 0.555 ----- ----- ----- 2.966 0.324 RESID 483 (S): ----- -0.286 ----- 0.877 -0.715 ----- RESID 484 (S): 0.336 -0.187 ----- 0.213 0.805 0.978 RESID 485 (Y): 2.640 -0.141 ----- 4.472 1.252 -0.546 RESID 486 (N): -3.184 0.397 ----- 1.122 0.347 1.108 RESID 487 (L): -0.485 -0.139 ----- 0.138 -0.550 -0.890 RESID 488 (E): 2.066 0.093 ----- -0.560 -0.626 0.559 RESID 489 (V): 3.012 -0.725 ----- 1.418 -0.219 -0.476 RESID 490 (Q): -1.773 -0.198 ----- 0.462 0.265 -0.294 RESID 491 (N): 3.455 -0.365 ----- 0.943 -0.837 0.740 RESID 492 (I): 4.544 ----- ----- 2.541 0.602 0.696 RESID 493 (L): -1.068 -0.108 ----- 1.591 -0.185 0.639 RESID 494 (S): 0.051 0.188 ----- 0.708 -0.129 0.406 RESID 495 (F): 2.942 0.060 ----- -0.331 -0.081 0.072 RESID 496 (L): 2.076 -0.295 ----- -0.717 0.859 0.406 RESID 497 (K): -3.432 -0.235 ----- -0.425 -0.159 -0.168 RESID 498 (M): -0.666 -0.312 ----- 1.954 0.508 -0.239 RESID 499 (Q): 0.021 0.243 ----- -1.488 ----- -0.041 DATA CS_STAT_INFO N RMS: 2.937 ppm Count: 128 Average Difference: 0.019 +/- 2.949 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 128 Average Difference: -0.026 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 133 Average Difference: -0.270 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.342 ppm Count: 127 Average Difference: -0.487 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 128 Average Difference: -0.229 +/- 0.605 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 365 (H): HA 4.125 4.125 4.805 -0.680 RESID 365 (H): CA 55.015 55.015 55.851 -0.836 RESID 365 (H): CB 31.929 31.929 29.852 2.077 RESID 366 (M): N 120.431 120.431 121.029 -0.598 RESID 366 (M): HA 4.345 4.345 4.700 -0.355 RESID 366 (M): CA 55.337 55.337 54.302 1.035 RESID 366 (M): CB 32.668 32.668 32.495 0.173 RESID 366 (M): H 8.373 8.373 8.620 -0.247 RESID 367 (G): N 109.318 109.318 108.560 0.758 RESID 367 (G): CA 45.457 45.457 45.662 -0.205 RESID 367 (G): H 8.224 8.224 8.351 -0.127 RESID 368 (D): N 120.307 120.307 119.890 0.417 RESID 368 (D): HA 4.600 4.600 4.519 0.081 RESID 368 (D): CA 54.513 54.513 55.437 -0.924 RESID 368 (D): CB 41.326 41.326 41.382 -0.056 RESID 368 (D): H 8.199 8.199 7.841 0.358 RESID 369 (I): N 120.668 120.668 114.468 6.200 RESID 369 (I): HA 4.218 4.218 4.268 -0.050 RESID 369 (I): CA 61.584 61.584 59.657 1.927 RESID 369 (I): CB 38.768 38.768 37.236 1.532 RESID 369 (I): H 8.138 8.138 8.091 0.047 RESID 370 (T): N 117.564 117.564 115.766 1.798 RESID 370 (T): HA 4.322 4.322 4.209 0.113 RESID 370 (T): CA 62.332 62.332 63.020 -0.688 RESID 370 (T): CB 69.946 69.946 69.403 0.543 RESID 370 (T): H 8.230 8.230 7.497 0.733 RESID 371 (S): N 118.467 118.467 119.583 -1.116 RESID 371 (S): HA 4.445 4.445 4.590 -0.145 RESID 371 (S): CA 58.274 58.274 57.855 0.419 RESID 371 (S): CB 63.996 63.996 64.293 -0.297 RESID 371 (S): H 8.158 8.158 8.414 -0.256 RESID 372 (I): N 123.959 123.959 119.751 4.208 RESID 372 (I): CA 58.716 58.716 63.946 -5.230 RESID 372 (I): CB 38.919 38.919 36.552 2.367 RESID 372 (I): H 8.112 8.112 8.591 -0.479 RESID 373 (P): HA 4.352 4.352 4.614 -0.262 RESID 373 (P): CA 63.181 63.181 61.504 1.677 RESID 373 (P): CB 31.707 31.707 30.015 1.692 RESID 374 (E): N 119.349 119.349 121.429 -2.080 RESID 374 (E): HA 4.787 4.787 5.007 -0.220 RESID 374 (E): CA 55.317 55.317 54.590 0.727 RESID 374 (E): CB 33.591 33.591 31.465 2.126 RESID 374 (E): H 8.017 8.017 7.945 0.072 RESID 375 (L): N 122.288 122.288 126.287 -3.999 RESID 375 (L): HA 4.478 4.478 4.622 -0.144 RESID 375 (L): CA 53.930 53.930 55.146 -1.216 RESID 375 (L): CB 44.656 44.656 43.481 1.175 RESID 375 (L): H 8.036 8.036 8.253 -0.217 RESID 376 (A): N 125.461 125.461 127.538 -2.077 RESID 376 (A): HA 5.246 5.246 4.762 0.484 RESID 376 (A): CA 51.745 51.745 51.483 0.262 RESID 376 (A): CB 21.586 21.586 22.158 -0.572 RESID 376 (A): H 8.181 8.181 8.232 -0.051 RESID 377 (D): N 122.242 122.242 121.397 0.845 RESID 377 (D): HA 4.319 4.319 5.070 -0.751 RESID 377 (D): CA 53.752 53.752 54.033 -0.282 RESID 377 (D): CB 46.639 46.639 45.456 1.183 RESID 377 (D): H 8.326 8.326 9.136 -0.810 RESID 378 (Y): N 118.961 118.961 116.520 2.441 RESID 378 (Y): HA 5.391 5.391 5.052 0.339 RESID 378 (Y): CA 59.581 59.581 56.452 3.130 RESID 378 (Y): CB 39.023 39.023 39.166 -0.143 RESID 378 (Y): H 8.869 8.869 7.912 0.957 RESID 379 (I): N 125.214 125.214 119.502 5.712 RESID 379 (I): HA 4.330 4.330 4.613 -0.283 RESID 379 (I): CA 58.732 58.732 58.782 -0.050 RESID 379 (I): CB 40.976 40.976 42.158 -1.182 RESID 379 (I): H 8.608 8.608 8.009 0.599 RESID 380 (K): N 122.917 122.917 121.183 1.734 RESID 380 (K): HA 5.112 5.112 4.924 0.188 RESID 380 (K): CA 55.836 55.836 54.825 1.011 RESID 380 (K): CB 35.025 35.025 35.363 -0.338 RESID 380 (K): H 7.424 7.424 8.283 -0.859 RESID 381 (V): N 122.839 122.839 122.184 0.655 RESID 381 (V): HA 5.263 5.263 4.770 0.493 RESID 381 (V): CA 61.516 61.516 59.795 1.721 RESID 381 (V): CB 35.148 35.148 35.284 -0.136 RESID 381 (V): H 9.223 9.223 7.985 1.238 RESID 382 (F): N 129.509 129.509 125.256 4.253 RESID 382 (F): HA 4.843 4.843 4.846 -0.003 RESID 382 (F): CA 55.505 55.505 56.172 -0.667 RESID 382 (F): CB 42.862 42.862 40.250 2.612 RESID 382 (F): H 9.451 9.451 8.032 1.419 RESID 383 (K): N 126.417 126.417 127.257 -0.840 RESID 383 (K): CA 52.841 52.841 52.026 0.815 RESID 383 (K): CB 33.219 33.219 31.968 1.251 RESID 383 (K): H 7.582 7.582 7.361 0.221 RESID 384 (P): CA 63.697 63.697 64.117 -0.420 RESID 384 (P): CB 31.969 31.969 31.972 -0.003 RESID 385 (K): N 118.026 118.026 115.281 2.745 RESID 385 (K): HA 4.215 4.215 4.307 -0.092 RESID 385 (K): CA 56.345 56.345 56.151 0.194 RESID 385 (K): CB 33.033 33.033 33.087 -0.054 RESID 385 (K): H 8.138 8.138 8.019 0.119 RESID 386 (K): N 120.816 120.816 123.618 -2.802 RESID 386 (K): HA 4.186 4.186 4.367 -0.181 RESID 386 (K): CA 56.862 56.862 57.429 -0.567 RESID 386 (K): CB 32.827 32.827 32.734 0.093 RESID 386 (K): H 7.727 7.727 8.636 -0.909 RESID 387 (L): N 121.214 121.214 120.098 1.116 RESID 387 (L): HA 4.168 4.168 4.225 -0.057 RESID 387 (L): CA 56.508 56.508 56.342 0.166 RESID 387 (L): CB 41.642 41.642 42.808 -1.166 RESID 387 (L): H 8.241 8.241 8.200 0.041 RESID 388 (T): N 112.798 112.798 108.804 3.994 RESID 388 (T): HA 4.313 4.313 4.275 0.038 RESID 388 (T): CA 61.795 61.795 61.898 -0.103 RESID 388 (T): CB 69.875 69.875 69.572 0.303 RESID 388 (T): H 7.700 7.700 8.094 -0.394 RESID 389 (L): N 124.091 124.091 121.126 2.965 RESID 389 (L): HA 4.354 4.354 4.621 -0.267 RESID 389 (L): CA 55.533 55.533 53.950 1.583 RESID 389 (L): CB 42.298 42.298 43.698 -1.400 RESID 389 (L): H 8.260 8.260 7.554 0.706 RESID 390 (K): N 121.153 121.153 117.351 3.802 RESID 390 (K): HA 4.320 4.320 4.094 0.226 RESID 390 (K): CA 56.211 56.211 57.147 -0.936 RESID 390 (K): CB 33.675 33.675 32.470 1.205 RESID 390 (K): H 8.202 8.202 8.420 -0.218 RESID 391 (G): N 107.270 107.270 108.833 -1.563 RESID 391 (G): CA 44.875 44.875 45.359 -0.484 RESID 391 (G): H 7.876 7.876 8.163 -0.287 RESID 392 (Y): N 118.471 118.471 125.268 -6.797 RESID 392 (Y): HA 4.446 4.446 4.476 -0.030 RESID 392 (Y): CA 59.047 59.047 60.109 -1.062 RESID 392 (Y): CB 39.825 39.825 37.875 1.950 RESID 392 (Y): H 8.183 8.183 8.772 -0.589 RESID 393 (K): N 122.833 122.833 124.990 -2.157 RESID 393 (K): HA 4.515 4.515 4.538 -0.023 RESID 393 (K): CA 55.174 55.174 54.595 0.579 RESID 393 (K): CB 35.720 35.720 36.087 -0.367 RESID 393 (K): H 8.731 8.731 8.033 0.698 RESID 394 (Q): N 124.759 124.759 121.303 3.456 RESID 394 (Q): HA 4.678 4.678 4.565 0.113 RESID 394 (Q): CA 56.607 56.607 54.493 2.114 RESID 394 (Q): CB 31.048 31.048 29.086 1.962 RESID 394 (Q): H 8.776 8.776 8.283 0.493 RESID 395 (Y): N 125.112 125.112 123.568 1.544 RESID 395 (Y): HA 5.074 5.074 4.014 1.060 RESID 395 (Y): CA 57.164 57.164 57.075 0.090 RESID 395 (Y): CB 42.672 42.672 39.364 3.308 RESID 395 (Y): H 8.774 8.774 7.911 0.863 RESID 396 (W): N 122.638 122.638 123.639 -1.001 RESID 396 (W): HA 4.682 4.682 5.557 -0.875 RESID 396 (W): CA 57.218 57.218 54.594 2.624 RESID 396 (W): CB 29.504 29.504 28.993 0.511 RESID 396 (W): H 8.975 8.975 7.344 1.631 RESID 397 (C): N 127.146 127.146 124.323 2.823 RESID 397 (C): CA 57.367 57.367 57.386 -0.019 RESID 397 (C): CB 31.706 31.706 30.256 1.450 RESID 397 (C): H 8.804 8.804 8.981 -0.177 RESID 398 (T): N 110.578 110.578 115.368 -4.790 RESID 398 (T): HA 5.358 5.358 4.858 0.500 RESID 398 (T): CA 58.704 58.704 61.241 -2.537 RESID 398 (T): CB 71.833 71.833 70.826 1.006 RESID 398 (T): H 9.090 9.090 8.024 1.066 RESID 399 (F): N 127.322 127.322 127.528 -0.206 RESID 399 (F): HA 4.953 4.953 4.677 0.276 RESID 399 (F): CA 56.246 56.246 57.297 -1.052 RESID 399 (F): CB 42.185 42.185 41.514 0.671 RESID 399 (F): H 8.846 8.846 8.217 0.629 RESID 400 (K): N 125.391 125.391 123.742 1.649 RESID 400 (K): HA 4.527 4.527 5.079 -0.552 RESID 400 (K): CA 55.977 55.977 55.219 0.758 RESID 400 (K): CB 35.915 35.915 35.592 0.323 RESID 400 (K): H 8.252 8.252 7.868 0.384 RESID 401 (D): N 125.083 125.083 120.782 4.301 RESID 401 (D): HA 4.078 4.078 4.277 -0.199 RESID 401 (D): CA 57.483 57.483 57.442 0.041 RESID 401 (D): CB 39.521 39.521 40.202 -0.680 RESID 401 (D): H 9.408 9.408 8.841 0.567 RESID 402 (T): N 112.024 112.024 113.675 -1.651 RESID 402 (T): HA 4.767 4.767 4.621 0.146 RESID 402 (T): CA 60.811 60.811 61.591 -0.780 RESID 402 (T): CB 68.823 68.823 69.812 -0.989 RESID 402 (T): H 8.224 8.224 8.274 -0.050 RESID 403 (S): N 116.142 116.142 115.106 1.036 RESID 403 (S): HA 5.428 5.428 4.901 0.527 RESID 403 (S): CA 58.297 58.297 56.823 1.474 RESID 403 (S): CB 66.409 66.409 66.805 -0.396 RESID 403 (S): H 8.197 8.197 7.826 0.371 RESID 404 (I): N 122.292 122.292 120.158 2.134 RESID 404 (I): HA 4.929 4.929 4.317 0.612 RESID 404 (I): CA 59.804 59.804 58.042 1.762 RESID 404 (I): CB 41.420 41.420 40.370 1.050 RESID 404 (I): H 8.411 8.411 8.224 0.187 RESID 405 (S): N 122.244 122.244 115.331 6.913 RESID 405 (S): HA 4.966 4.966 4.918 0.048 RESID 405 (S): CA 57.735 57.735 57.385 0.350 RESID 405 (S): CB 65.388 65.388 65.360 0.028 RESID 405 (S): H 8.752 8.752 8.325 0.427 RESID 406 (C): N 120.004 120.004 124.357 -4.353 RESID 406 (C): HA 4.967 4.967 4.840 0.127 RESID 406 (C): CA 57.058 57.058 57.555 -0.497 RESID 406 (C): CB 29.440 29.440 29.069 0.371 RESID 406 (C): H 8.470 8.470 8.428 0.042 RESID 407 (Y): N 122.704 122.704 124.249 -1.545 RESID 407 (Y): HA 5.023 5.023 5.047 -0.024 RESID 407 (Y): CA 56.983 56.983 56.128 0.855 RESID 407 (Y): CB 41.574 41.574 40.081 1.493 RESID 407 (Y): H 10.013 10.013 8.058 1.955 RESID 408 (K): N 121.897 121.897 123.177 -1.280 RESID 408 (K): HA 4.346 4.346 3.925 0.421 RESID 408 (K): CA 60.019 60.019 56.790 3.229 RESID 408 (K): CB 32.712 32.712 33.357 -0.645 RESID 408 (K): H 9.734 9.734 8.708 1.026 RESID 409 (S): N 106.720 106.720 113.547 -6.827 RESID 409 (S): HA 4.776 4.776 4.901 -0.125 RESID 409 (S): CA 57.180 57.180 57.118 0.062 RESID 409 (S): CB 65.870 65.870 65.562 0.308 RESID 409 (S): H 7.518 7.518 8.142 -0.624 RESID 410 (K): N 122.302 122.302 124.053 -1.751 RESID 410 (K): CA 59.234 59.234 58.594 0.640 RESID 410 (K): CB 32.299 32.299 31.571 0.728 RESID 410 (K): H 8.195 8.195 9.161 -0.966 RESID 411 (E): N 118.983 118.983 119.427 -0.444 RESID 411 (E): HA 4.782 4.782 4.085 0.697 RESID 411 (E): CA 59.535 59.535 58.719 0.816 RESID 411 (E): CB 28.688 28.688 28.456 0.232 RESID 411 (E): H 8.752 8.752 8.882 -0.130 RESID 412 (E): N 118.384 118.384 119.999 -1.615 RESID 412 (E): HA 4.493 4.493 4.038 0.455 RESID 412 (E): CA 55.789 55.789 58.809 -3.020 RESID 412 (E): CB 30.005 30.005 28.656 1.349 RESID 412 (E): H 7.234 7.234 7.736 -0.502 RESID 413 (S): N 114.767 114.767 115.487 -0.720 RESID 413 (S): CA 59.764 59.764 60.972 -1.208 RESID 413 (S): CB 62.965 62.965 63.102 -0.137 RESID 413 (S): H 7.382 7.382 7.873 -0.491 RESID 414 (S): N 114.496 114.496 113.031 1.465 RESID 414 (S): HA 4.560 4.560 4.696 -0.136 RESID 414 (S): CA 58.574 58.574 58.275 0.299 RESID 414 (S): CB 63.829 63.829 64.471 -0.642 RESID 414 (S): H 7.682 7.682 7.798 -0.116 RESID 415 (G): N 111.107 111.107 108.941 2.166 RESID 415 (G): CA 44.233 44.233 45.502 -1.269 RESID 415 (G): H 7.918 7.918 7.998 -0.080 RESID 416 (T): N 120.214 120.214 114.699 5.515 RESID 416 (T): CB 70.035 70.035 71.036 -1.001 RESID 416 (T): H 8.622 8.622 8.094 0.528 RESID 417 (P): HA 4.475 4.475 4.451 0.024 RESID 417 (P): CA 63.045 63.045 62.892 0.153 RESID 417 (P): CB 31.578 31.578 32.671 -1.093 RESID 418 (A): N 125.591 125.591 124.336 1.255 RESID 418 (A): HA 3.956 3.956 4.066 -0.110 RESID 418 (A): CA 54.535 54.535 54.158 0.377 RESID 418 (A): CB 18.907 18.907 19.536 -0.629 RESID 418 (A): H 8.288 8.288 8.678 -0.390 RESID 419 (H): N 108.119 108.119 111.574 -3.455 RESID 419 (H): HA 4.622 4.622 4.705 -0.083 RESID 419 (H): CA 54.580 54.580 56.182 -1.602 RESID 419 (H): CB 34.219 34.219 32.514 1.705 RESID 419 (H): H 7.072 7.072 7.949 -0.877 RESID 420 (Q): N 123.083 123.083 119.951 3.132 RESID 420 (Q): HA 5.155 5.155 4.873 0.282 RESID 420 (Q): CA 55.504 55.504 55.030 0.474 RESID 420 (Q): CB 32.490 32.490 30.561 1.929 RESID 420 (Q): H 8.669 8.669 8.755 -0.086 RESID 421 (M): N 122.330 122.330 119.185 3.145 RESID 421 (M): HA 4.621 4.621 4.720 -0.099 RESID 421 (M): CA 54.892 54.892 53.833 1.059 RESID 421 (M): CB 35.650 35.650 35.612 0.038 RESID 421 (M): H 8.995 8.995 7.934 1.061 RESID 422 (N): N 123.220 123.220 120.455 2.765 RESID 422 (N): HA 4.948 4.948 4.742 0.206 RESID 422 (N): CA 52.631 52.631 52.992 -0.361 RESID 422 (N): CB 38.739 38.739 38.574 0.165 RESID 422 (N): H 8.728 8.728 8.568 0.160 RESID 423 (L): N 126.072 126.072 122.149 3.923 RESID 423 (L): HA 4.116 4.116 4.360 -0.244 RESID 423 (L): CA 56.613 56.613 54.256 2.357 RESID 423 (L): CB 42.457 42.457 40.870 1.587 RESID 423 (L): H 8.942 8.942 7.879 1.063 RESID 424 (R): N 121.977 121.977 120.190 1.787 RESID 424 (R): HA 4.372 4.372 4.028 0.344 RESID 424 (R): CA 59.034 59.034 57.546 1.488 RESID 424 (R): CB 29.610 29.610 30.436 -0.826 RESID 424 (R): H 8.000 8.000 7.604 0.396 RESID 425 (G): N 114.852 114.852 113.603 1.249 RESID 425 (G): CA 45.810 45.810 44.630 1.180 RESID 425 (G): H 9.033 9.033 9.012 0.021 RESID 426 (C): N 117.102 117.102 117.446 -0.344 RESID 426 (C): HA 4.899 4.899 4.702 0.197 RESID 426 (C): CA 57.760 57.760 56.334 1.426 RESID 426 (C): CB 28.824 28.824 29.565 -0.741 RESID 426 (C): H 8.248 8.248 7.740 0.508 RESID 427 (E): N 119.501 119.501 120.391 -0.890 RESID 427 (E): HA 4.777 4.777 4.512 0.265 RESID 427 (E): CA 55.391 55.391 55.846 -0.455 RESID 427 (E): CB 31.938 31.938 31.567 0.371 RESID 427 (E): H 8.449 8.449 8.677 -0.228 RESID 428 (V): N 125.286 125.286 120.684 4.602 RESID 428 (V): HA 4.890 4.890 4.442 0.448 RESID 428 (V): CA 60.752 60.752 61.901 -1.149 RESID 428 (V): CB 33.975 33.975 35.026 -1.052 RESID 428 (V): H 8.624 8.624 8.504 0.120 RESID 429 (T): N 124.132 124.132 124.861 -0.729 RESID 429 (T): CA 59.338 59.338 60.708 -1.370 RESID 429 (T): CB 72.021 72.021 70.054 1.967 RESID 429 (T): H 9.247 9.247 8.473 0.774 RESID 430 (P): HA 4.649 4.649 4.729 -0.080 RESID 430 (P): CA 62.738 62.738 62.604 0.134 RESID 430 (P): CB 33.568 33.568 32.237 1.331 RESID 431 (D): N 122.066 122.066 124.325 -2.259 RESID 431 (D): HA 4.647 4.647 4.981 -0.334 RESID 431 (D): CA 54.669 54.669 54.044 0.625 RESID 431 (D): CB 42.105 42.105 42.105 0.000 RESID 431 (D): H 8.250 8.250 8.598 -0.348 RESID 432 (V): N 121.874 121.874 122.004 -0.130 RESID 432 (V): HA 4.499 4.499 4.165 0.334 RESID 432 (V): CA 60.088 60.088 61.025 -0.937 RESID 432 (V): CB 35.032 35.032 32.926 2.106 RESID 432 (V): H 8.305 8.305 8.107 0.198 RESID 433 (N): N 124.366 124.366 128.617 -4.251 RESID 433 (N): HA 4.682 4.682 4.843 -0.161 RESID 433 (N): CA 52.761 52.761 51.851 0.910 RESID 433 (N): CB 40.279 40.279 38.097 2.182 RESID 433 (N): H 8.637 8.637 8.065 0.572 RESID 434 (I): N 126.786 126.786 121.394 5.392 RESID 434 (I): HA 3.371 3.371 3.656 -0.285 RESID 434 (I): CA 64.518 64.518 63.113 1.405 RESID 434 (I): CB 37.175 37.175 37.401 -0.226 RESID 434 (I): H 8.943 8.943 7.807 1.136 RESID 435 (S): N 118.305 118.305 115.928 2.377 RESID 435 (S): CA 61.633 61.633 59.877 1.756 RESID 435 (S): CB 62.435 62.435 62.606 -0.171 RESID 435 (S): H 8.578 8.578 8.314 0.264 RESID 436 (G): N 107.443 107.443 108.833 -1.390 RESID 436 (G): CA 44.861 44.861 44.111 0.750 RESID 436 (G): H 7.620 7.620 7.289 0.331 RESID 437 (Q): N 116.895 116.895 117.121 -0.226 RESID 437 (Q): HA 3.290 3.290 3.678 -0.388 RESID 437 (Q): CA 56.701 56.701 56.829 -0.128 RESID 437 (Q): CB 26.745 26.745 25.672 1.073 RESID 437 (Q): H 7.798 7.798 8.340 -0.542 RESID 438 (K): N 119.308 119.308 116.798 2.510 RESID 438 (K): HA 4.142 4.142 4.098 0.044 RESID 438 (K): CA 55.043 55.043 53.976 1.067 RESID 438 (K): CB 33.945 33.945 34.871 -0.926 RESID 438 (K): H 7.522 7.522 7.332 0.190 RESID 439 (F): N 125.905 125.905 119.990 5.915 RESID 439 (F): HA 4.211 4.211 4.243 -0.032 RESID 439 (F): CA 55.639 55.639 55.850 -0.211 RESID 439 (F): CB 38.929 38.929 39.404 -0.475 RESID 439 (F): H 8.461 8.461 8.081 0.380 RESID 440 (N): N 120.787 120.787 120.872 -0.085 RESID 440 (N): CA 51.913 51.913 52.381 -0.468 RESID 440 (N): CB 40.803 40.803 40.920 -0.117 RESID 440 (N): H 7.638 7.638 8.437 -0.799 RESID 441 (I): N 123.421 123.421 125.144 -1.723 RESID 441 (I): HA 4.171 4.171 4.280 -0.109 RESID 441 (I): CA 61.567 61.567 61.014 0.553 RESID 441 (I): CB 41.487 41.487 39.477 2.010 RESID 441 (I): H 9.550 9.550 8.834 0.716 RESID 442 (K): N 126.267 126.267 129.637 -3.370 RESID 442 (K): HA 4.462 4.462 4.587 -0.125 RESID 442 (K): CA 56.383 56.383 55.219 1.163 RESID 442 (K): CB 32.987 32.987 32.416 0.571 RESID 442 (K): H 8.703 8.703 8.176 0.527 RESID 443 (L): N 125.194 125.194 126.846 -1.652 RESID 443 (L): HA 5.272 5.272 4.463 0.809 RESID 443 (L): CA 53.349 53.349 54.014 -0.665 RESID 443 (L): CB 44.704 44.704 43.071 1.633 RESID 443 (L): H 9.223 9.223 8.423 0.800 RESID 444 (L): N 122.753 122.753 126.148 -3.395 RESID 444 (L): HA 5.014 5.014 5.182 -0.168 RESID 444 (L): CA 53.918 53.918 54.045 -0.127 RESID 444 (L): CB 43.624 43.624 46.818 -3.194 RESID 444 (L): H 8.420 8.420 7.997 0.423 RESID 445 (I): N 125.584 125.584 122.769 2.815 RESID 445 (I): CA 58.285 58.285 57.455 0.830 RESID 445 (I): CB 41.036 41.036 40.995 0.041 RESID 445 (I): H 9.010 9.010 8.198 0.812 RESID 446 (P): HA 4.919 4.919 4.934 -0.015 RESID 446 (P): CA 64.033 64.033 62.114 1.919 RESID 446 (P): CB 31.947 31.947 31.873 0.074 RESID 447 (V): N 119.780 119.780 119.326 0.454 RESID 447 (V): HA 4.503 4.503 4.552 -0.049 RESID 447 (V): CA 60.342 60.342 59.658 0.684 RESID 447 (V): CB 35.266 35.266 34.806 0.460 RESID 447 (V): H 8.304 8.304 8.422 -0.118 RESID 448 (A): N 125.178 125.178 122.031 3.147 RESID 448 (A): HA 3.975 3.975 4.159 -0.184 RESID 448 (A): CA 55.561 55.561 54.680 0.881 RESID 448 (A): CB 17.988 17.988 18.358 -0.370 RESID 448 (A): H 8.526 8.526 8.507 0.019 RESID 449 (E): N 114.625 114.625 117.458 -2.833 RESID 449 (E): HA 4.290 4.290 4.133 0.157 RESID 449 (E): CA 56.731 56.731 57.269 -0.538 RESID 449 (E): CB 29.260 29.260 29.800 -0.540 RESID 449 (E): H 8.402 8.402 8.601 -0.199 RESID 450 (G): N 109.432 109.432 106.534 2.898 RESID 450 (G): CA 45.837 45.837 44.749 1.088 RESID 450 (G): H 7.711 7.711 7.416 0.295 RESID 451 (M): N 121.382 121.382 120.932 0.450 RESID 451 (M): HA 5.076 5.076 5.134 -0.058 RESID 451 (M): CA 53.860 53.860 54.501 -0.641 RESID 451 (M): CB 35.942 35.942 37.133 -1.191 RESID 451 (M): H 8.355 8.355 8.131 0.224 RESID 452 (N): N 123.538 123.538 123.639 -0.101 RESID 452 (N): HA 4.953 4.953 4.861 0.092 RESID 452 (N): CA 51.748 51.748 52.355 -0.607 RESID 452 (N): CB 40.642 40.642 39.096 1.546 RESID 452 (N): H 9.338 9.338 8.988 0.350 RESID 453 (E): N 125.978 125.978 124.258 1.720 RESID 453 (E): HA 5.344 5.344 4.473 0.871 RESID 453 (E): CA 55.273 55.273 56.404 -1.131 RESID 453 (E): CB 31.743 31.743 30.306 1.437 RESID 453 (E): H 8.168 8.168 8.526 -0.358 RESID 454 (I): N 126.776 126.776 126.602 0.174 RESID 454 (I): HA 4.566 4.566 3.783 0.783 RESID 454 (I): CA 60.048 60.048 60.447 -0.399 RESID 454 (I): CB 42.262 42.262 41.415 0.847 RESID 454 (I): H 9.000 9.000 8.572 0.428 RESID 455 (W): N 125.987 125.987 123.371 2.616 RESID 455 (W): HA 4.592 4.592 5.044 -0.452 RESID 455 (W): CA 53.790 53.790 55.277 -1.487 RESID 455 (W): CB 31.386 31.386 31.724 -0.338 RESID 455 (W): H 9.278 9.278 7.409 1.869 RESID 456 (L): N 120.912 120.912 120.454 0.458 RESID 456 (L): HA 5.362 5.362 4.694 0.668 RESID 456 (L): CA 53.216 53.216 53.785 -0.570 RESID 456 (L): CB 43.594 43.594 43.197 0.398 RESID 456 (L): H 9.534 9.534 8.302 1.232 RESID 457 (R): N 123.669 123.669 121.325 2.344 RESID 457 (R): HA 5.271 5.271 4.510 0.761 RESID 457 (R): CA 55.417 55.417 55.778 -0.360 RESID 457 (R): CB 33.262 33.262 32.619 0.643 RESID 457 (R): H 9.439 9.439 8.958 0.481 RESID 458 (C): N 125.273 125.273 120.120 5.153 RESID 458 (C): HA 4.698 4.698 5.062 -0.364 RESID 458 (C): CA 58.792 58.792 58.786 0.006 RESID 458 (C): CB 30.403 30.403 29.079 1.324 RESID 458 (C): H 8.652 8.652 8.650 0.002 RESID 459 (D): N 119.661 119.661 122.361 -2.700 RESID 459 (D): HA 4.740 4.740 4.767 -0.027 RESID 459 (D): CA 56.228 56.228 54.487 1.741 RESID 459 (D): CB 43.585 43.585 41.849 1.736 RESID 459 (D): H 9.116 9.116 9.207 -0.091 RESID 460 (N): N 109.173 109.173 113.935 -4.762 RESID 460 (N): HA 4.372 4.372 4.732 -0.360 RESID 460 (N): CA 52.014 52.014 52.450 -0.436 RESID 460 (N): CB 40.811 40.811 39.276 1.535 RESID 460 (N): H 7.054 7.054 7.458 -0.404 RESID 461 (E): N 119.220 119.220 119.672 -0.452 RESID 461 (E): CA 60.044 60.044 59.532 0.512 RESID 461 (E): CB 29.768 29.768 29.244 0.524 RESID 461 (E): H 8.937 8.937 8.581 0.356 RESID 462 (K): N 120.647 120.647 118.089 2.558 RESID 462 (K): HA 4.645 4.645 3.844 0.801 RESID 462 (K): CA 60.536 60.536 59.214 1.322 RESID 462 (K): CB 32.228 32.228 31.831 0.397 RESID 462 (K): H 8.033 8.033 8.143 -0.110 RESID 463 (Q): N 121.938 121.938 118.726 3.212 RESID 463 (Q): HA 4.400 4.400 4.092 0.308 RESID 463 (Q): CA 59.395 59.395 58.497 0.898 RESID 463 (Q): CB 32.214 32.214 28.268 3.946 RESID 463 (Q): H 8.372 8.372 7.516 0.856 RESID 464 (Y): N 117.422 117.422 119.325 -1.903 RESID 464 (Y): HA 4.616 4.616 4.245 0.371 RESID 464 (Y): CA 61.677 61.677 60.639 1.038 RESID 464 (Y): CB 38.859 38.859 38.090 0.769 RESID 464 (Y): H 8.221 8.221 8.044 0.177 RESID 465 (A): N 120.655 120.655 119.735 0.920 RESID 465 (A): HA 3.715 3.715 4.092 -0.377 RESID 465 (A): CA 55.913 55.913 53.728 2.185 RESID 465 (A): CB 18.802 18.802 18.684 0.118 RESID 465 (A): H 8.637 8.637 7.201 1.436 RESID 466 (H): N 112.871 112.871 118.619 -5.748 RESID 466 (H): HA 4.141 4.141 4.537 -0.396 RESID 466 (H): CA 60.627 60.627 59.253 1.374 RESID 466 (H): CB 28.858 28.858 29.896 -1.038 RESID 466 (H): H 7.852 7.852 7.988 -0.136 RESID 467 (W): N 121.317 121.317 118.857 2.460 RESID 467 (W): HA 3.695 3.695 4.526 -0.831 RESID 467 (W): CA 62.342 62.342 60.902 1.440 RESID 467 (W): CB 27.505 27.505 28.802 -1.297 RESID 467 (W): H 8.668 8.668 8.080 0.588 RESID 468 (M): N 122.346 122.346 118.427 3.919 RESID 468 (M): HA 4.086 4.086 4.349 -0.263 RESID 468 (M): CA 58.743 58.743 57.184 1.559 RESID 468 (M): CB 31.402 31.402 31.617 -0.215 RESID 468 (M): H 9.790 9.790 7.791 1.999 RESID 469 (A): N 119.758 119.758 120.998 -1.240 RESID 469 (A): HA 3.705 3.705 4.191 -0.486 RESID 469 (A): CA 56.129 56.129 54.391 1.738 RESID 469 (A): CB 20.405 20.405 18.115 2.290 RESID 469 (A): H 7.702 7.702 7.717 -0.015 RESID 470 (A): N 119.233 119.233 121.494 -2.261 RESID 470 (A): HA 3.546 3.546 4.016 -0.470 RESID 470 (A): CA 55.821 55.821 55.053 0.768 RESID 470 (A): CB 16.732 16.732 18.468 -1.736 RESID 470 (A): H 7.156 7.156 7.590 -0.434 RESID 471 (C): N 116.736 116.736 117.088 -0.352 RESID 471 (C): HA 4.057 4.057 4.090 -0.033 RESID 471 (C): CA 64.571 64.571 61.605 2.966 RESID 471 (C): CB 27.393 27.393 27.900 -0.507 RESID 471 (C): H 8.256 8.256 8.124 0.132 RESID 472 (R): N 118.644 118.644 119.446 -0.802 RESID 472 (R): HA 3.734 3.734 3.978 -0.244 RESID 472 (R): CA 60.204 60.204 59.053 1.151 RESID 472 (R): CB 30.317 30.317 29.842 0.475 RESID 472 (R): H 8.403 8.403 7.568 0.835 RESID 473 (L): N 121.877 121.877 120.627 1.250 RESID 473 (L): HA 3.800 3.800 4.132 -0.332 RESID 473 (L): CA 59.855 59.855 57.348 2.507 RESID 473 (L): CB 40.420 40.420 41.549 -1.129 RESID 473 (L): H 7.916 7.916 7.355 0.561 RESID 474 (A): N 122.765 122.765 120.657 2.108 RESID 474 (A): HA 4.480 4.480 4.074 0.406 RESID 474 (A): CA 55.261 55.261 54.548 0.713 RESID 474 (A): CB 19.875 19.875 18.264 1.611 RESID 474 (A): H 8.393 8.393 8.788 -0.395 RESID 475 (S): N 113.613 113.613 114.065 -0.452 RESID 475 (S): HA 4.782 4.782 4.202 0.580 RESID 475 (S): CA 61.090 61.090 61.048 0.042 RESID 475 (S): CB 63.612 63.612 63.241 0.371 RESID 475 (S): H 8.150 8.150 7.708 0.442 RESID 476 (K): N 118.734 118.734 118.662 0.072 RESID 476 (K): HA 4.553 4.553 4.293 0.260 RESID 476 (K): CA 55.144 55.144 56.252 -1.108 RESID 476 (K): CB 32.591 32.591 32.240 0.351 RESID 476 (K): H 7.239 7.239 7.763 -0.524 RESID 477 (G): N 107.818 107.818 108.061 -0.243 RESID 477 (G): CA 45.986 45.986 45.301 0.685 RESID 477 (G): H 8.401 8.401 7.910 0.491 RESID 478 (K): N 120.938 120.938 120.030 0.908 RESID 478 (K): HA 4.573 4.573 4.493 0.080 RESID 478 (K): CA 54.847 54.847 54.638 0.209 RESID 478 (K): CB 35.321 35.321 35.215 0.106 RESID 478 (K): H 8.142 8.142 7.391 0.751 RESID 479 (T): N 108.076 108.076 115.651 -7.575 RESID 479 (T): HA 4.671 4.671 4.551 0.120 RESID 479 (T): CA 59.191 59.191 61.141 -1.950 RESID 479 (T): CB 72.228 72.228 70.468 1.760 RESID 479 (T): H 7.926 7.926 8.095 -0.169 RESID 480 (M): N 116.403 116.403 119.506 -3.103 RESID 480 (M): HA 3.352 3.352 3.632 -0.280 RESID 480 (M): CA 57.947 57.947 57.135 0.812 RESID 480 (M): CB 33.920 33.920 29.970 3.950 RESID 480 (M): H 8.899 8.899 8.714 0.185 RESID 481 (A): N 117.786 117.786 120.686 -2.900 RESID 481 (A): HA 4.084 4.084 4.454 -0.370 RESID 481 (A): CA 52.595 52.595 51.830 0.765 RESID 481 (A): CB 19.062 19.062 19.296 -0.234 RESID 481 (A): H 7.645 7.645 7.929 -0.284 RESID 482 (D): N 120.348 120.348 119.259 1.089 RESID 482 (D): CB 44.616 44.616 41.832 2.784 RESID 482 (D): H 7.887 7.887 7.738 0.149 RESID 483 (S): HA 4.223 4.223 4.307 -0.084 RESID 483 (S): CA 61.455 61.455 60.589 0.866 RESID 483 (S): CB 62.996 62.996 63.199 -0.203 RESID 484 (S): N 116.845 116.845 117.384 -0.539 RESID 484 (S): HA 4.321 4.321 4.263 0.058 RESID 484 (S): CA 60.584 60.584 60.157 0.427 RESID 484 (S): CB 64.314 64.314 63.194 1.120 RESID 484 (S): H 8.875 8.875 7.854 1.021 RESID 485 (Y): N 124.153 124.153 122.389 1.764 RESID 485 (Y): HA 3.880 3.880 4.456 -0.576 RESID 485 (Y): CA 63.314 63.314 60.137 3.177 RESID 485 (Y): CB 37.741 37.741 37.517 0.224 RESID 485 (Y): H 8.018 8.018 7.695 0.323 RESID 486 (N): N 115.339 115.339 117.677 -2.338 RESID 486 (N): HA 3.941 3.941 3.630 0.311 RESID 486 (N): CA 56.706 56.706 55.698 1.008 RESID 486 (N): CB 38.056 38.056 37.470 0.586 RESID 486 (N): H 8.665 8.665 7.090 1.575 RESID 487 (L): N 119.454 119.454 119.551 -0.097 RESID 487 (L): HA 3.938 3.938 3.923 0.015 RESID 487 (L): CA 57.670 57.670 57.766 -0.096 RESID 487 (L): CB 41.568 41.568 41.812 -0.244 RESID 487 (L): H 7.105 7.105 8.236 -1.131 RESID 488 (E): N 121.189 121.189 117.586 3.603 RESID 488 (E): HA 4.030 4.030 4.049 -0.019 RESID 488 (E): CA 59.035 59.035 59.162 -0.127 RESID 488 (E): CB 29.085 29.085 29.642 -0.557 RESID 488 (E): H 8.053 8.053 7.409 0.644 RESID 489 (V): N 119.073 119.073 117.157 1.916 RESID 489 (V): HA 3.018 3.018 3.651 -0.633 RESID 489 (V): CA 67.322 67.322 65.935 1.387 RESID 489 (V): CB 31.659 31.659 31.644 0.015 RESID 489 (V): H 7.769 7.769 7.937 -0.168 RESID 490 (Q): N 116.214 116.214 117.774 -1.560 RESID 490 (Q): HA 3.832 3.832 4.001 -0.169 RESID 490 (Q): CA 58.756 58.756 58.692 0.064 RESID 490 (Q): CB 28.112 28.112 28.227 -0.115 RESID 490 (Q): H 7.542 7.542 7.950 -0.408 RESID 491 (N): N 120.003 120.003 118.596 1.407 RESID 491 (N): HA 4.419 4.419 4.673 -0.254 RESID 491 (N): CA 56.160 56.160 55.757 0.403 RESID 491 (N): CB 38.060 38.060 38.276 -0.216 RESID 491 (N): H 8.582 8.582 7.442 1.140 RESID 492 (I): N 122.365 122.365 119.478 2.887 RESID 492 (I): CA 65.753 65.753 63.486 2.267 RESID 492 (I): CB 38.146 38.146 37.244 0.902 RESID 492 (I): H 8.186 8.186 7.403 0.783 RESID 493 (L): N 119.597 119.597 121.702 -2.105 RESID 493 (L): HA 4.005 4.005 4.038 -0.033 RESID 493 (L): CA 58.859 58.859 58.059 0.800 RESID 493 (L): CB 41.536 41.536 41.941 -0.405 RESID 493 (L): H 8.224 8.224 7.732 0.492 RESID 494 (S): N 114.884 114.884 114.823 0.061 RESID 494 (S): HA 4.430 4.430 4.082 0.348 RESID 494 (S): CA 62.072 62.072 61.470 0.602 RESID 494 (S): CB 62.703 62.703 62.850 -0.147 RESID 494 (S): H 8.464 8.464 7.705 0.759 RESID 495 (F): N 123.047 123.047 122.295 0.752 RESID 495 (F): HA 4.377 4.377 4.265 0.112 RESID 495 (F): CA 60.913 60.913 60.522 0.391 RESID 495 (F): CB 39.050 39.050 38.970 0.080 RESID 495 (F): H 7.915 7.915 7.505 0.410 RESID 496 (L): N 119.311 119.311 117.069 2.242 RESID 496 (L): HA 3.905 3.905 4.102 -0.197 RESID 496 (L): CA 57.601 57.601 58.275 -0.674 RESID 496 (L): CB 41.901 41.901 40.616 1.285 RESID 496 (L): H 8.386 8.386 8.176 0.210 RESID 497 (K): N 117.550 117.550 115.925 1.625 RESID 497 (K): HA 3.940 3.940 4.124 -0.184 RESID 497 (K): CA 58.275 58.275 58.334 -0.059 RESID 497 (K): CB 32.494 32.494 32.394 0.100 RESID 497 (K): H 7.670 7.670 7.611 0.059 RESID 498 (M): N 116.106 116.106 118.227 -2.121 RESID 498 (M): HA 4.354 4.354 4.226 0.128 RESID 498 (M): CA 55.994 55.994 57.914 -1.920 RESID 498 (M): CB 32.772 32.772 32.703 0.069 RESID 498 (M): H 7.421 7.421 8.443 -1.022 RESID 499 (Q): N 118.651 118.651 117.949 0.702 RESID 499 (Q): HA 4.184 4.184 4.406 -0.222 RESID 499 (Q): CA 55.308 55.308 57.087 -1.780 RESID 499 (Q): H 7.617 7.617 8.158 -0.540 N HA C CA CB H RESID 366 (M): -0.598 -0.355 ----- 1.035 0.173 -0.247 RESID 367 (G): 0.758 ----- ----- -0.205 ----- -0.127 RESID 368 (D): 0.417 0.081 ----- -0.924 -0.056 0.358 RESID 369 (I): 6.200 -0.050 ----- 1.927 1.532 0.047 RESID 370 (T): 1.798 0.113 ----- -0.688 0.543 0.733 RESID 371 (S): -1.116 -0.145 ----- 0.419 -0.297 -0.256 RESID 372 (I): 4.208 ----- ----- -5.230 2.367 -0.479 RESID 373 (P): ----- -0.262 ----- 1.677 1.692 ----- RESID 374 (E): -2.080 -0.220 ----- 0.727 2.126 0.072 RESID 375 (L): -3.999 -0.144 ----- -1.216 1.175 -0.217 RESID 376 (A): -2.077 0.484 ----- 0.262 -0.572 -0.051 RESID 377 (D): 0.845 -0.751 ----- -0.282 1.183 -0.810 RESID 378 (Y): 2.441 0.339 ----- 3.130 -0.143 0.957 RESID 379 (I): 5.712 -0.283 ----- -0.050 -1.182 0.599 RESID 380 (K): 1.734 0.188 ----- 1.011 -0.338 -0.859 RESID 381 (V): 0.655 0.493 ----- 1.721 -0.136 1.238 RESID 382 (F): 4.253 -0.003 ----- -0.667 2.612 1.419 RESID 383 (K): -0.840 ----- ----- 0.815 1.251 0.221 RESID 384 (P): ----- ----- ----- -0.420 -0.003 ----- RESID 385 (K): 2.745 -0.092 ----- 0.194 -0.054 0.119 RESID 386 (K): -2.802 -0.181 ----- -0.567 0.093 -0.909 RESID 387 (L): 1.116 -0.057 ----- 0.166 -1.166 0.041 RESID 388 (T): 3.994 0.038 ----- -0.103 0.303 -0.394 RESID 389 (L): 2.965 -0.267 ----- 1.583 -1.400 0.706 RESID 390 (K): 3.802 0.226 ----- -0.936 1.205 -0.218 RESID 391 (G): -1.563 ----- ----- -0.484 ----- -0.287 RESID 392 (Y): -6.797 -0.030 ----- -1.062 1.950 -0.589 RESID 393 (K): -2.157 -0.023 ----- 0.579 -0.367 0.698 RESID 394 (Q): 3.456 0.113 ----- 2.114 1.962 0.493 RESID 395 (Y): 1.544 1.060 ----- 0.090 3.308 0.863 RESID 396 (W): -1.001 -0.875 ----- 2.624 0.511 1.631 RESID 397 (C): 2.823 ----- ----- -0.019 1.450 -0.177 RESID 398 (T): -4.790 0.500 ----- -2.537 1.006 1.066 RESID 399 (F): -0.206 0.276 ----- -1.052 0.671 0.629 RESID 400 (K): 1.649 -0.552 ----- 0.758 0.323 0.384 RESID 401 (D): 4.301 -0.199 ----- 0.041 -0.680 0.567 RESID 402 (T): -1.651 0.146 ----- -0.780 -0.989 -0.050 RESID 403 (S): 1.036 0.527 ----- 1.474 -0.396 0.371 RESID 404 (I): 2.134 0.612 ----- 1.762 1.050 0.187 RESID 405 (S): 6.913 0.048 ----- 0.350 0.028 0.427 RESID 406 (C): -4.353 0.127 ----- -0.497 0.371 0.042 RESID 407 (Y): -1.545 -0.024 ----- 0.855 1.493 1.955 RESID 408 (K): -1.280 0.421 ----- 3.229 -0.645 1.026 RESID 409 (S): -6.827 -0.125 ----- 0.062 0.308 -0.624 RESID 410 (K): -1.751 ----- ----- 0.640 0.728 -0.966 RESID 411 (E): -0.444 0.697 ----- 0.816 0.232 -0.130 RESID 412 (E): -1.615 0.455 ----- -3.020 1.349 -0.502 RESID 413 (S): -0.720 ----- ----- -1.208 -0.137 -0.491 RESID 414 (S): 1.465 -0.136 ----- 0.299 -0.642 -0.116 RESID 415 (G): 2.166 ----- ----- -1.269 ----- -0.080 RESID 416 (T): 5.515 ----- ----- ----- -1.001 0.528 RESID 417 (P): ----- 0.024 ----- 0.153 -1.093 ----- RESID 418 (A): 1.255 -0.110 ----- 0.377 -0.629 -0.390 RESID 419 (H): -3.455 -0.083 ----- -1.602 1.705 -0.877 RESID 420 (Q): 3.132 0.282 ----- 0.474 1.929 -0.086 RESID 421 (M): 3.145 -0.099 ----- 1.059 0.038 1.061 RESID 422 (N): 2.765 0.206 ----- -0.361 0.165 0.160 RESID 423 (L): 3.923 -0.244 ----- 2.357 1.587 1.063 RESID 424 (R): 1.787 0.344 ----- 1.488 -0.826 0.396 RESID 425 (G): 1.249 ----- ----- 1.180 ----- 0.021 RESID 426 (C): -0.344 0.197 ----- 1.426 -0.741 0.508 RESID 427 (E): -0.890 0.265 ----- -0.455 0.371 -0.228 RESID 428 (V): 4.602 0.448 ----- -1.149 -1.052 0.120 RESID 429 (T): -0.729 ----- ----- -1.370 1.967 0.774 RESID 430 (P): ----- -0.080 ----- 0.134 1.331 ----- RESID 431 (D): -2.259 -0.334 ----- 0.625 0.000 -0.348 RESID 432 (V): -0.130 0.334 ----- -0.937 2.106 0.198 RESID 433 (N): -4.251 -0.161 ----- 0.910 2.182 0.572 RESID 434 (I): 5.392 -0.285 ----- 1.405 -0.226 1.136 RESID 435 (S): 2.377 ----- ----- 1.756 -0.171 0.264 RESID 436 (G): -1.390 ----- ----- 0.750 ----- 0.331 RESID 437 (Q): -0.226 -0.388 ----- -0.128 1.073 -0.542 RESID 438 (K): 2.510 0.044 ----- 1.067 -0.926 0.190 RESID 439 (F): 5.915 -0.032 ----- -0.211 -0.475 0.380 RESID 440 (N): -0.085 ----- ----- -0.468 -0.117 -0.799 RESID 441 (I): -1.723 -0.109 ----- 0.553 2.010 0.716 RESID 442 (K): -3.370 -0.125 ----- 1.163 0.571 0.527 RESID 443 (L): -1.652 0.809 ----- -0.665 1.633 0.800 RESID 444 (L): -3.395 -0.168 ----- -0.127 -3.194 0.423 RESID 445 (I): 2.815 ----- ----- 0.830 0.041 0.812 RESID 446 (P): ----- -0.015 ----- 1.919 0.074 ----- RESID 447 (V): 0.454 -0.049 ----- 0.684 0.460 -0.118 RESID 448 (A): 3.147 -0.184 ----- 0.881 -0.370 0.019 RESID 449 (E): -2.833 0.157 ----- -0.538 -0.540 -0.199 RESID 450 (G): 2.898 ----- ----- 1.088 ----- 0.295 RESID 451 (M): 0.450 -0.058 ----- -0.641 -1.191 0.224 RESID 452 (N): -0.101 0.092 ----- -0.607 1.546 0.350 RESID 453 (E): 1.720 0.871 ----- -1.131 1.437 -0.358 RESID 454 (I): 0.174 0.783 ----- -0.399 0.847 0.428 RESID 455 (W): 2.616 -0.452 ----- -1.487 -0.338 1.869 RESID 456 (L): 0.458 0.668 ----- -0.570 0.398 1.232 RESID 457 (R): 2.344 0.761 ----- -0.360 0.643 0.481 RESID 458 (C): 5.153 -0.364 ----- 0.006 1.324 0.002 RESID 459 (D): -2.700 -0.027 ----- 1.741 1.736 -0.091 RESID 460 (N): -4.762 -0.360 ----- -0.436 1.535 -0.404 RESID 461 (E): -0.452 ----- ----- 0.512 0.524 0.356 RESID 462 (K): 2.558 0.801 ----- 1.322 0.397 -0.110 RESID 463 (Q): 3.212 0.308 ----- 0.898 3.946 0.856 RESID 464 (Y): -1.903 0.371 ----- 1.038 0.769 0.177 RESID 465 (A): 0.920 -0.377 ----- 2.185 0.118 1.436 RESID 466 (H): -5.748 -0.396 ----- 1.374 -1.038 -0.136 RESID 467 (W): 2.460 -0.831 ----- 1.440 -1.297 0.588 RESID 468 (M): 3.919 -0.263 ----- 1.559 -0.215 1.999 RESID 469 (A): -1.240 -0.486 ----- 1.738 2.290 -0.015 RESID 470 (A): -2.261 -0.470 ----- 0.768 -1.736 -0.434 RESID 471 (C): -0.352 -0.033 ----- 2.966 -0.507 0.132 RESID 472 (R): -0.802 -0.244 ----- 1.151 0.475 0.835 RESID 473 (L): 1.250 -0.332 ----- 2.507 -1.129 0.561 RESID 474 (A): 2.108 0.406 ----- 0.713 1.611 -0.395 RESID 475 (S): -0.452 0.580 ----- 0.042 0.371 0.442 RESID 476 (K): 0.072 0.260 ----- -1.108 0.351 -0.524 RESID 477 (G): -0.243 ----- ----- 0.685 ----- 0.491 RESID 478 (K): 0.908 0.080 ----- 0.209 0.106 0.751 RESID 479 (T): -7.575 0.120 ----- -1.950 1.760 -0.169 RESID 480 (M): -3.103 -0.280 ----- 0.812 3.950 0.185 RESID 481 (A): -2.900 -0.370 ----- 0.765 -0.234 -0.284 RESID 482 (D): 1.089 ----- ----- ----- 2.784 0.149 RESID 483 (S): ----- -0.084 ----- 0.866 -0.203 ----- RESID 484 (S): -0.539 0.058 ----- 0.427 1.120 1.021 RESID 485 (Y): 1.764 -0.576 ----- 3.177 0.224 0.323 RESID 486 (N): -2.338 0.311 ----- 1.008 0.586 1.575 RESID 487 (L): -0.097 0.015 ----- -0.096 -0.244 -1.131 RESID 488 (E): 3.603 -0.019 ----- -0.127 -0.557 0.644 RESID 489 (V): 1.916 -0.633 ----- 1.387 0.015 -0.168 RESID 490 (Q): -1.560 -0.169 ----- 0.064 -0.115 -0.408 RESID 491 (N): 1.407 -0.254 ----- 0.403 -0.216 1.140 RESID 492 (I): 2.887 ----- ----- 2.267 0.902 0.783 RESID 493 (L): -2.105 -0.033 ----- 0.800 -0.405 0.492 RESID 494 (S): 0.061 0.348 ----- 0.602 -0.147 0.759 RESID 495 (F): 0.752 0.112 ----- 0.391 0.080 0.410 RESID 496 (L): 2.242 -0.197 ----- -0.674 1.285 0.210 RESID 497 (K): 1.625 -0.184 ----- -0.059 0.100 0.059 RESID 498 (M): -2.121 0.128 ----- -1.920 0.069 -1.022 RESID 499 (Q): 0.702 -0.222 ----- -1.780 ----- -0.540 DATA CS_STAT_INFO N RMS: 2.846 ppm Count: 128 Average Difference: -0.407 +/- 2.828 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 128 Average Difference: -0.019 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 133 Average Difference: -0.324 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 127 Average Difference: -0.453 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 128 Average Difference: -0.240 +/- 0.634 ppm