For BMRB entry 18990: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 124.241 -3.196 RESID 343 (E): HA 4.165 4.165 4.655 -0.490 RESID 343 (E): C 176.529 176.529 174.908 1.621 RESID 343 (E): CA 57.162 57.162 56.431 0.731 RESID 343 (E): CB 30.204 30.204 30.051 0.153 RESID 343 (E): H 8.293 8.293 8.591 -0.298 RESID 344 (Y): N 121.000 121.000 121.607 -0.607 RESID 344 (Y): HA 4.538 4.538 4.675 -0.137 RESID 344 (Y): C 175.897 175.897 174.375 1.522 RESID 344 (Y): CA 58.179 58.179 58.141 0.038 RESID 344 (Y): CB 38.600 38.600 40.293 -1.693 RESID 344 (Y): H 8.040 8.040 8.198 -0.158 RESID 345 (V): N 121.900 121.900 127.899 -5.999 RESID 345 (V): HA 3.939 3.939 4.266 -0.327 RESID 345 (V): C 176.143 176.143 174.769 1.374 RESID 345 (V): CA 62.867 62.867 62.200 0.667 RESID 345 (V): CB 32.799 32.799 31.828 0.971 RESID 345 (V): H 7.856 7.856 8.090 -0.234 RESID 346 (L): N 124.950 124.950 126.430 -1.480 RESID 346 (L): HA 4.243 4.243 5.012 -0.769 RESID 346 (L): C 177.747 177.747 175.158 2.589 RESID 346 (L): CA 55.500 55.500 54.033 1.467 RESID 346 (L): CB 42.252 42.252 43.995 -1.743 RESID 346 (L): H 8.127 8.127 8.355 -0.228 RESID 347 (Q): N 121.452 121.452 118.470 2.982 RESID 347 (Q): HA 4.286 4.286 4.594 -0.308 RESID 347 (Q): C 175.833 175.833 174.084 1.749 RESID 347 (Q): CA 55.988 55.988 54.773 1.215 RESID 347 (Q): CB 29.375 29.375 30.916 -1.540 RESID 347 (Q): H 8.270 8.270 8.399 -0.129 RESID 348 (A): N 124.466 124.466 125.139 -0.673 RESID 348 (A): HA 4.321 4.321 4.655 -0.334 RESID 348 (A): C 177.929 177.929 177.387 0.542 RESID 348 (A): CA 52.703 52.703 51.671 1.032 RESID 348 (A): CB 19.002 19.002 20.135 -1.133 RESID 348 (A): H 8.227 8.227 8.583 -0.356 RESID 349 (G): N 108.193 108.193 106.814 1.379 RESID 349 (G): C 174.269 174.269 174.001 0.268 RESID 349 (G): CA 45.227 45.227 45.137 0.090 RESID 349 (G): H 8.298 8.298 8.269 0.029 RESID 350 (G): N 108.073 108.073 109.962 -1.889 RESID 350 (G): C 172.979 172.979 172.817 0.162 RESID 350 (G): CA 44.935 44.935 44.335 0.600 RESID 350 (G): H 8.156 8.156 8.442 -0.286 RESID 351 (V): N 119.058 119.058 118.075 0.983 RESID 351 (V): HA 4.416 4.416 4.485 -0.069 RESID 351 (V): C 173.412 173.412 173.599 -0.187 RESID 351 (V): CA 60.663 60.663 60.813 -0.150 RESID 351 (V): CB 34.866 34.866 35.292 -0.426 RESID 351 (V): H 8.541 8.541 8.630 -0.089 RESID 352 (L): N 125.800 125.800 121.950 3.850 RESID 352 (L): HA 4.765 4.765 4.637 0.128 RESID 352 (L): C 176.218 176.218 175.694 0.524 RESID 352 (L): CA 53.341 53.341 53.596 -0.255 RESID 352 (L): CB 42.706 42.706 45.066 -2.360 RESID 352 (L): H 8.151 8.151 8.469 -0.318 RESID 353 (C): N 126.825 126.825 123.552 3.273 RESID 353 (C): HA 4.107 4.107 4.313 -0.206 RESID 353 (C): C 176.655 176.655 174.303 2.352 RESID 353 (C): CA 57.731 57.731 57.081 0.650 RESID 353 (C): CB 31.865 31.865 27.730 4.135 RESID 353 (C): H 8.794 8.794 8.533 0.261 RESID 354 (P): HA 4.420 4.420 4.387 0.033 RESID 354 (P): C 177.512 177.512 175.746 1.766 RESID 354 (P): CA 62.992 62.992 63.261 -0.269 RESID 354 (P): CB 32.567 32.567 31.385 1.182 RESID 355 (Q): N 126.800 126.800 120.285 6.515 RESID 355 (Q): HA 4.275 4.275 4.549 -0.274 RESID 355 (Q): C 175.516 175.516 175.263 0.253 RESID 355 (Q): CA 54.793 54.793 53.154 1.639 RESID 355 (Q): CB 28.547 28.547 30.186 -1.639 RESID 355 (Q): H 9.033 9.033 7.472 1.561 RESID 357 (G): C 173.229 173.229 174.212 -0.983 RESID 357 (G): CA 45.254 45.254 44.422 0.832 RESID 358 (C): N 123.500 123.500 119.222 4.278 RESID 358 (C): HA 4.533 4.533 4.585 -0.052 RESID 358 (C): C 176.157 176.157 174.060 2.097 RESID 358 (C): CA 60.268 60.268 57.999 2.269 RESID 358 (C): CB 29.375 29.375 29.368 0.007 RESID 358 (C): H 7.720 7.720 7.663 0.057 RESID 359 (G): N 104.400 104.400 109.076 -4.676 RESID 359 (G): C 174.080 174.080 175.258 -1.178 RESID 359 (G): CA 46.064 46.064 45.213 0.851 RESID 359 (G): H 7.756 7.756 8.509 -0.753 RESID 360 (M): N 121.300 121.300 119.007 2.293 RESID 360 (M): HA 4.343 4.343 4.202 0.141 RESID 360 (M): C 175.641 175.641 176.932 -1.291 RESID 360 (M): CA 55.923 55.923 57.370 -1.447 RESID 360 (M): CB 33.091 33.091 33.241 -0.150 RESID 360 (M): H 8.229 8.229 7.883 0.346 RESID 361 (G): N 109.000 109.000 105.053 3.947 RESID 361 (G): C 173.774 173.774 173.118 0.656 RESID 361 (G): CA 45.838 45.838 44.347 1.491 RESID 361 (G): H 8.347 8.347 7.827 0.520 RESID 362 (L): N 126.725 126.725 124.963 1.762 RESID 362 (L): HA 4.675 4.675 4.845 -0.170 RESID 362 (L): C 175.865 175.865 175.441 0.424 RESID 362 (L): CA 54.190 54.190 53.289 0.900 RESID 362 (L): CB 44.050 44.050 43.870 0.180 RESID 362 (L): H 8.935 8.935 8.758 0.177 RESID 363 (L): N 123.742 123.742 126.337 -2.595 RESID 363 (L): HA 4.677 4.677 4.648 0.029 RESID 363 (L): C 176.162 176.162 175.144 1.018 RESID 363 (L): CA 54.342 54.342 53.746 0.596 RESID 363 (L): CB 42.210 42.210 43.006 -0.796 RESID 363 (L): H 8.481 8.481 8.699 -0.218 RESID 364 (V): N 120.980 120.980 127.674 -6.694 RESID 364 (V): HA 4.397 4.397 4.107 0.290 RESID 364 (V): C 175.592 175.592 175.128 0.464 RESID 364 (V): CA 60.460 60.460 61.494 -1.034 RESID 364 (V): CB 34.125 34.125 33.312 0.813 RESID 364 (V): H 8.155 8.155 8.440 -0.285 RESID 365 (E): N 126.950 126.950 127.459 -0.509 RESID 365 (E): HA 4.610 4.610 4.557 0.053 RESID 365 (E): C 175.427 175.427 176.592 -1.165 RESID 365 (E): CA 54.551 54.551 53.620 0.931 RESID 365 (E): CB 29.780 29.780 29.540 0.240 RESID 365 (E): H 8.900 8.900 8.539 0.361 RESID 366 (P): HA 4.262 4.262 4.317 -0.055 RESID 366 (P): C 177.013 177.013 176.881 0.132 RESID 366 (P): CA 64.463 64.463 65.030 -0.567 RESID 366 (P): CB 32.048 32.048 31.927 0.121 RESID 367 (D): N 115.459 115.459 117.203 -1.744 RESID 367 (D): HA 4.495 4.495 4.742 -0.247 RESID 367 (D): C 175.123 175.123 174.524 0.599 RESID 367 (D): CA 54.503 54.503 52.845 1.658 RESID 367 (D): CB 40.123 40.123 40.620 -0.497 RESID 367 (D): H 8.439 8.439 8.621 -0.182 RESID 368 (C): N 118.700 118.700 119.443 -0.743 RESID 368 (C): HA 4.570 4.570 4.739 -0.169 RESID 368 (C): C 173.806 173.806 173.864 -0.058 RESID 368 (C): CA 58.581 58.581 57.520 1.061 RESID 368 (C): CB 28.450 28.450 29.660 -1.210 RESID 368 (C): H 7.515 7.515 7.758 -0.243 RESID 369 (R): HA 4.265 4.265 4.574 -0.309 RESID 369 (R): C 174.908 174.908 174.760 0.148 RESID 369 (R): CA 57.669 57.669 54.410 3.259 RESID 369 (R): CB 32.274 32.274 29.500 2.774 RESID 370 (K): N 121.022 121.022 121.411 -0.389 RESID 370 (K): HA 4.170 4.170 4.380 -0.210 RESID 370 (K): C 174.868 174.868 174.305 0.563 RESID 370 (K): CA 56.554 56.554 56.136 0.418 RESID 370 (K): CB 33.140 33.140 34.090 -0.950 RESID 370 (K): H 7.740 7.740 7.376 0.364 RESID 371 (V): N 128.362 128.362 127.242 1.120 RESID 371 (V): HA 4.133 4.133 4.194 -0.061 RESID 371 (V): C 173.402 173.402 173.921 -0.519 RESID 371 (V): CA 60.777 60.777 60.903 -0.126 RESID 371 (V): CB 33.000 33.000 32.633 0.367 RESID 371 (V): H 8.647 8.647 8.642 0.005 RESID 372 (T): N 119.667 119.667 122.314 -2.647 RESID 372 (T): HA 5.032 5.032 4.787 0.245 RESID 372 (T): C 174.339 174.339 173.734 0.605 RESID 372 (T): CA 60.881 60.881 61.114 -0.233 RESID 372 (T): CB 70.471 70.471 71.675 -1.204 RESID 372 (T): H 8.087 8.087 8.253 -0.166 RESID 373 (C): N 132.554 132.554 126.176 6.378 RESID 373 (C): HA 4.802 4.802 4.496 0.306 RESID 373 (C): C 176.791 176.791 176.394 0.397 RESID 373 (C): CA 58.504 58.504 59.148 -0.644 RESID 373 (C): CB 28.311 28.311 24.459 3.852 RESID 373 (C): H 9.322 9.322 9.339 -0.017 RESID 374 (Q): N 125.890 125.890 123.054 2.836 RESID 374 (Q): HA 4.000 4.000 4.148 -0.148 RESID 374 (Q): C 176.827 176.827 176.886 -0.059 RESID 374 (Q): CA 58.300 58.300 58.193 0.107 RESID 374 (Q): CB 29.664 29.664 28.547 1.117 RESID 374 (Q): H 7.856 7.856 8.215 -0.359 RESID 375 (N): N 115.342 115.342 115.974 -0.632 RESID 375 (N): HA 4.887 4.887 4.737 0.150 RESID 375 (N): C 174.049 174.049 174.629 -0.580 RESID 375 (N): CA 53.047 53.047 53.321 -0.274 RESID 375 (N): CB 38.916 38.916 39.267 -0.350 RESID 375 (N): H 8.913 8.913 8.221 0.692 RESID 376 (G): N 109.098 109.098 107.129 1.969 RESID 376 (G): C 174.110 174.110 173.086 1.024 RESID 376 (G): CA 46.386 46.386 45.371 1.015 RESID 376 (G): H 7.162 7.162 7.784 -0.622 RESID 377 (C): N 132.546 132.546 122.152 10.394 RESID 377 (C): HA 4.764 4.764 4.730 0.034 RESID 377 (C): C 177.355 177.355 175.976 1.379 RESID 377 (C): CA 59.988 59.988 56.607 3.381 RESID 377 (C): CB 32.365 32.365 25.226 7.139 RESID 377 (C): H 9.800 9.800 8.379 1.421 RESID 378 (G): N 113.851 113.851 112.160 1.691 RESID 378 (G): C 173.404 173.404 173.086 0.318 RESID 378 (G): CA 45.863 45.863 45.563 0.300 RESID 378 (G): H 8.820 8.820 8.382 0.438 RESID 379 (Y): N 125.532 125.532 121.016 4.516 RESID 379 (Y): HA 4.478 4.478 4.785 -0.307 RESID 379 (Y): C 173.661 173.661 173.948 -0.287 RESID 379 (Y): CA 59.180 59.180 56.014 3.166 RESID 379 (Y): CB 40.108 40.108 40.785 -0.677 RESID 379 (Y): H 9.054 9.054 7.601 1.453 RESID 380 (V): N 124.461 124.461 123.442 1.019 RESID 380 (V): HA 4.818 4.818 4.891 -0.073 RESID 380 (V): C 175.876 175.876 176.111 -0.235 RESID 380 (V): CA 60.797 60.797 62.073 -1.276 RESID 380 (V): CB 32.610 32.610 31.919 0.691 RESID 380 (V): H 7.238 7.238 8.489 -1.251 RESID 381 (F): N 124.588 124.588 124.374 0.214 RESID 381 (F): HA 5.273 5.273 5.222 0.051 RESID 381 (F): C 173.242 173.242 174.056 -0.814 RESID 381 (F): CA 55.210 55.210 55.503 -0.293 RESID 381 (F): CB 42.090 42.090 40.824 1.266 RESID 381 (F): H 9.424 9.424 7.865 1.559 RESID 382 (C): N 120.221 120.221 120.947 -0.726 RESID 382 (C): HA 4.902 4.902 4.745 0.157 RESID 382 (C): C 177.165 177.165 175.743 1.422 RESID 382 (C): CA 57.691 57.691 57.653 0.038 RESID 382 (C): CB 32.475 32.475 30.592 1.883 RESID 382 (C): H 8.673 8.673 8.552 0.121 RESID 383 (R): N 129.347 129.347 121.139 8.208 RESID 383 (R): HA 4.021 4.021 4.259 -0.238 RESID 383 (R): C 175.012 175.012 176.050 -1.038 RESID 383 (R): CA 58.686 58.686 57.825 0.861 RESID 383 (R): CB 30.900 30.900 29.835 1.065 RESID 383 (R): H 9.534 9.534 8.694 0.840 RESID 384 (N): N 117.772 117.772 116.767 1.005 RESID 384 (N): HA 4.708 4.708 4.870 -0.162 RESID 384 (N): C 175.656 175.656 174.269 1.387 RESID 384 (N): CA 55.778 55.778 53.494 2.284 RESID 384 (N): CB 39.475 39.475 41.020 -1.545 RESID 384 (N): H 8.840 8.840 7.932 0.908 RESID 385 (C): N 115.876 115.876 112.761 3.115 RESID 385 (C): HA 5.028 5.028 4.909 0.119 RESID 385 (C): C 175.703 175.703 173.829 1.874 RESID 385 (C): CA 58.112 58.112 56.634 1.478 RESID 385 (C): CB 32.359 32.359 30.925 1.434 RESID 385 (C): H 7.868 7.868 7.766 0.102 RESID 386 (L): N 120.082 120.082 120.375 -0.293 RESID 386 (L): HA 4.313 4.313 4.760 -0.447 RESID 386 (L): C 175.722 175.722 177.338 -1.616 RESID 386 (L): CA 57.009 57.009 55.013 1.996 RESID 386 (L): CB 38.412 38.412 41.808 -3.396 RESID 386 (L): H 8.514 8.514 8.523 -0.009 RESID 387 (Q): N 117.579 117.579 119.112 -1.533 RESID 387 (Q): HA 4.776 4.776 4.275 0.501 RESID 387 (Q): C 175.299 175.299 177.130 -1.831 RESID 387 (Q): CA 54.017 54.017 55.797 -1.780 RESID 387 (Q): CB 30.307 30.307 28.268 2.039 RESID 387 (Q): H 8.248 8.248 8.193 0.055 RESID 388 (G): N 106.107 106.107 106.765 -0.658 RESID 388 (G): C 173.693 173.693 174.179 -0.486 RESID 388 (G): CA 46.180 46.180 45.373 0.807 RESID 388 (G): H 8.695 8.695 8.276 0.419 RESID 389 (Y): N 122.514 122.514 117.011 5.503 RESID 389 (Y): HA 3.658 3.658 4.197 -0.539 RESID 389 (Y): C 172.860 172.860 173.825 -0.965 RESID 389 (Y): CA 62.987 62.987 59.154 3.833 RESID 389 (Y): CB 38.052 38.052 38.562 -0.510 RESID 389 (Y): H 7.923 7.923 8.130 -0.207 RESID 390 (H): N 120.080 120.080 122.992 -2.912 RESID 390 (H): HA 4.708 4.708 4.652 0.056 RESID 390 (H): C 173.235 173.235 172.544 0.691 RESID 390 (H): CA 51.431 51.431 54.291 -2.860 RESID 390 (H): CB 31.900 31.900 31.384 0.516 RESID 390 (H): H 5.291 5.291 7.391 -2.100 RESID 391 (I): N 117.810 117.810 120.335 -2.525 RESID 391 (I): HA 4.116 4.116 4.085 0.031 RESID 391 (I): C 178.208 178.208 175.779 2.429 RESID 391 (I): CA 60.877 60.877 60.568 0.309 RESID 391 (I): CB 39.034 39.034 38.093 0.941 RESID 391 (I): H 8.418 8.418 8.295 0.123 RESID 392 (G): N 112.387 112.387 115.173 -2.786 RESID 392 (G): C 173.565 173.565 173.777 -0.212 RESID 392 (G): CA 45.258 45.258 44.342 0.916 RESID 392 (G): H 8.654 8.654 8.247 0.407 RESID 393 (E): N 119.098 119.098 120.440 -1.342 RESID 393 (E): HA 4.289 4.289 4.642 -0.353 RESID 393 (E): C 176.899 176.899 176.245 0.654 RESID 393 (E): CA 56.433 56.433 55.971 0.462 RESID 393 (E): CB 30.470 30.470 30.652 -0.182 RESID 393 (E): H 8.391 8.391 8.541 -0.150 RESID 394 (C): N 122.845 122.845 116.394 6.451 RESID 394 (C): HA 3.766 3.766 4.851 -1.085 RESID 394 (C): C 175.461 175.461 173.001 2.460 RESID 394 (C): CA 59.835 59.835 58.523 1.312 RESID 394 (C): CB 30.761 30.761 29.569 1.192 RESID 394 (C): H 8.474 8.474 8.508 -0.034 RESID 395 (L): N 124.403 124.403 122.966 1.437 RESID 395 (L): HA 4.504 4.504 4.934 -0.430 RESID 395 (L): C 175.259 175.259 174.587 0.672 RESID 395 (L): CA 52.835 52.835 52.487 0.348 RESID 395 (L): CB 41.436 41.436 45.230 -3.794 RESID 395 (L): H 8.418 8.418 8.443 -0.025 RESID 396 (P): HA 4.370 4.370 4.629 -0.259 RESID 396 (P): C 177.006 177.006 176.978 0.028 RESID 396 (P): CA 63.096 63.096 62.980 0.116 RESID 396 (P): CB 32.072 32.072 32.225 -0.153 RESID 397 (E): N 121.574 121.574 118.949 2.625 RESID 397 (E): HA 4.225 4.225 4.024 0.201 RESID 397 (E): C 177.202 177.202 176.115 1.087 RESID 397 (E): CA 57.034 57.034 57.149 -0.115 RESID 397 (E): CB 30.263 30.263 28.542 1.721 RESID 397 (E): H 8.568 8.568 8.844 -0.276 RESID 398 (G): N 110.495 110.495 105.886 4.609 RESID 398 (G): C 174.579 174.579 175.152 -0.573 RESID 398 (G): CA 45.462 45.462 44.679 0.783 RESID 398 (G): H 8.515 8.515 7.590 0.925 RESID 399 (T): N 113.234 113.234 114.438 -1.204 RESID 399 (T): HA 4.398 4.398 4.140 0.258 RESID 399 (T): C 175.333 175.333 175.876 -0.543 RESID 399 (T): CA 62.233 62.233 62.568 -0.335 RESID 399 (T): CB 69.833 69.833 68.882 0.951 RESID 399 (T): H 8.090 8.090 8.323 -0.233 RESID 400 (G): N 111.479 111.479 110.151 1.328 RESID 400 (G): C 174.048 174.048 173.613 0.435 RESID 400 (G): CA 45.439 45.439 44.751 0.688 RESID 400 (G): H 8.524 8.524 8.277 0.247 RESID 401 (A): N 123.919 123.919 121.687 2.232 RESID 401 (A): HA 4.251 4.251 4.710 -0.459 RESID 401 (A): C 177.942 177.942 176.059 1.883 RESID 401 (A): CA 52.730 52.730 51.579 1.151 RESID 401 (A): CB 19.142 19.142 19.802 -0.660 RESID 401 (A): H 8.179 8.179 7.662 0.517 RESID 402 (S): N 114.904 114.904 118.071 -3.167 RESID 402 (S): HA 4.448 4.448 4.327 0.121 RESID 402 (S): C 174.426 174.426 174.621 -0.195 RESID 402 (S): CA 58.289 58.289 58.883 -0.593 RESID 402 (S): CB 63.772 63.772 63.620 0.152 RESID 402 (S): H 8.305 8.305 8.804 -0.499 RESID 403 (A): N 125.965 125.965 122.127 3.838 RESID 403 (A): HA 4.399 4.399 4.600 -0.201 RESID 403 (A): C 177.984 177.984 175.937 2.047 RESID 403 (A): CA 52.655 52.655 51.910 0.745 RESID 403 (A): CB 19.138 19.138 20.151 -1.013 RESID 403 (A): H 8.345 8.345 7.650 0.695 RESID 404 (T): N 112.790 112.790 113.524 -0.734 RESID 404 (T): C 174.420 174.420 173.870 0.550 RESID 404 (T): CA 61.988 61.988 62.139 -0.151 RESID 404 (T): CB 69.688 69.688 70.119 -0.431 RESID 404 (T): H 8.118 8.118 8.218 -0.100 RESID 405 (N): N 121.050 121.050 120.045 1.005 RESID 405 (N): H 8.396 8.396 8.461 -0.065 RESID 407 (C): HA 4.578 4.578 4.824 -0.246 RESID 407 (C): C 174.489 174.489 173.542 0.947 RESID 407 (C): CA 58.713 58.713 58.754 -0.041 RESID 407 (C): CB 28.102 28.102 28.910 -0.808 RESID 408 (E): N 123.021 123.021 124.394 -1.373 RESID 408 (E): C 175.954 175.954 174.822 1.132 RESID 408 (E): CA 56.802 56.802 56.790 0.012 RESID 408 (E): CB 30.328 30.328 30.432 -0.104 RESID 408 (E): H 8.415 8.415 8.541 -0.126 RESID 409 (Y): N 121.015 121.015 125.095 -4.080 RESID 409 (Y): HA 4.654 4.654 4.637 0.017 RESID 409 (Y): C 175.613 175.613 174.059 1.554 RESID 409 (Y): CA 57.669 57.669 58.219 -0.550 RESID 409 (Y): CB 38.825 38.825 39.675 -0.850 RESID 409 (Y): H 8.135 8.135 8.386 -0.251 RESID 410 (T): N 116.975 116.975 120.755 -3.780 RESID 410 (T): HA 4.306 4.306 4.648 -0.342 RESID 410 (T): C 173.846 173.846 173.169 0.677 RESID 410 (T): CA 61.730 61.730 61.076 0.654 RESID 410 (T): CB 69.914 69.914 69.944 -0.029 RESID 410 (T): H 8.060 8.060 7.897 0.163 RESID 411 (V): N 122.900 122.900 119.045 3.855 RESID 411 (V): HA 4.053 4.053 4.371 -0.318 RESID 411 (V): C 175.275 175.275 175.068 0.207 RESID 411 (V): CA 61.853 61.853 60.976 0.877 RESID 411 (V): CB 32.976 32.976 33.701 -0.725 RESID 411 (V): H 8.089 8.089 8.143 -0.054 RESID 412 (D): N 125.924 125.924 124.116 1.808 RESID 412 (D): HA 4.850 4.850 4.963 -0.113 RESID 412 (D): CA 51.578 51.578 52.631 -1.053 RESID 412 (D): CB 41.538 41.538 41.842 -0.304 RESID 412 (D): H 8.397 8.397 8.224 0.173 RESID 413 (P): HA 4.386 4.386 4.732 -0.346 RESID 413 (P): C 177.352 177.352 176.304 1.048 RESID 413 (P): CA 63.910 63.910 62.638 1.272 RESID 413 (P): CB 32.268 32.268 33.846 -1.578 RESID 414 (N): N 117.035 117.035 117.380 -0.345 RESID 414 (N): HA 4.677 4.677 4.751 -0.074 RESID 414 (N): C 175.532 175.532 175.232 0.300 RESID 414 (N): CA 53.824 53.824 53.241 0.583 RESID 414 (N): CB 38.728 38.728 39.327 -0.599 RESID 414 (N): H 8.496 8.496 8.588 -0.092 RESID 415 (R): N 121.000 121.000 120.685 0.315 RESID 415 (R): HA 4.244 4.244 4.112 0.132 RESID 415 (R): C 176.243 176.243 174.368 1.875 RESID 415 (R): CA 56.404 56.404 56.074 0.330 RESID 415 (R): CB 30.637 30.637 28.969 1.668 RESID 415 (R): H 7.804 7.804 8.470 -0.666 RESID 416 (A): N 124.880 124.880 122.210 2.670 RESID 416 (A): C 177.831 177.831 176.201 1.630 RESID 416 (A): CA 52.957 52.957 51.957 1.000 RESID 416 (A): CB 19.059 19.059 20.011 -0.952 RESID 416 (A): H 8.189 8.189 7.987 0.202 RESID 417 (A): N 122.614 122.614 126.168 -3.554 RESID 417 (A): HA 4.247 4.247 4.567 -0.320 RESID 417 (A): C 178.024 178.024 176.166 1.858 RESID 417 (A): CA 52.789 52.789 51.831 0.958 RESID 417 (A): CB 19.042 19.042 20.624 -1.582 RESID 417 (A): H 8.169 8.169 8.427 -0.258 RESID 418 (E): N 119.500 119.500 119.308 0.192 RESID 418 (E): HA 4.189 4.189 4.681 -0.492 RESID 418 (E): C 176.266 176.266 175.114 1.152 RESID 418 (E): CA 56.576 56.576 56.039 0.536 RESID 418 (E): CB 30.307 30.307 31.322 -1.014 RESID 418 (E): H 8.184 8.184 8.542 -0.358 RESID 419 (A): N 124.643 124.643 123.661 0.982 RESID 419 (A): HA 4.250 4.250 4.699 -0.449 RESID 419 (A): C 177.488 177.488 176.393 1.095 RESID 419 (A): CA 52.509 52.509 52.050 0.459 RESID 419 (A): CB 19.161 19.161 20.161 -1.000 RESID 419 (A): H 8.135 8.135 8.340 -0.205 RESID 420 (R): N 120.003 120.003 122.503 -2.500 RESID 420 (R): HA 4.293 4.293 4.818 -0.525 RESID 420 (R): C 176.297 176.297 174.453 1.844 RESID 420 (R): CA 55.933 55.933 55.455 0.478 RESID 420 (R): CB 30.850 30.850 32.046 -1.196 RESID 420 (R): H 8.135 8.135 8.723 -0.588 RESID 421 (W): N 122.280 122.280 122.493 -0.213 RESID 421 (W): HA 4.663 4.663 4.777 -0.114 RESID 421 (W): C 175.856 175.856 174.133 1.723 RESID 421 (W): CA 57.404 57.404 57.125 0.279 RESID 421 (W): CB 29.437 29.437 31.614 -2.177 RESID 421 (W): H 8.159 8.159 8.458 -0.299 RESID 422 (D): N 121.980 121.980 126.274 -4.294 RESID 422 (D): HA 4.495 4.495 4.541 -0.046 RESID 422 (D): C 176.184 176.184 174.869 1.315 RESID 422 (D): CA 53.899 53.899 53.106 0.793 RESID 422 (D): CB 40.948 40.948 42.515 -1.567 RESID 422 (D): H 8.135 8.135 7.619 0.516 RESID 423 (E): N 121.990 121.990 123.126 -1.136 RESID 423 (E): HA 4.090 4.090 3.990 0.100 RESID 423 (E): C 176.720 176.720 175.571 1.149 RESID 423 (E): CA 57.169 57.169 58.129 -0.960 RESID 423 (E): CB 30.156 30.156 30.254 -0.098 RESID 423 (E): H 8.153 8.153 8.629 -0.476 RESID 424 (A): N 123.900 123.900 120.435 3.465 RESID 424 (A): HA 4.280 4.280 4.271 0.009 RESID 424 (A): C 178.095 178.095 175.448 2.647 RESID 424 (A): CA 53.017 53.017 51.505 1.512 RESID 424 (A): CB 19.086 19.086 19.867 -0.781 RESID 424 (A): H 8.243 8.243 7.824 0.419 RESID 425 (S): N 113.881 113.881 115.571 -1.690 RESID 425 (S): HA 4.387 4.387 4.572 -0.185 RESID 425 (S): C 174.338 174.338 173.111 1.227 RESID 425 (S): CA 58.546 58.546 58.228 0.318 RESID 425 (S): CB 63.784 63.784 64.347 -0.563 RESID 425 (S): H 8.063 8.063 8.321 -0.258 RESID 426 (N): N 121.032 121.032 122.135 -1.103 RESID 426 (N): HA 4.706 4.706 4.541 0.165 RESID 426 (N): C 175.046 175.046 173.441 1.605 RESID 426 (N): CA 53.445 53.445 53.514 -0.069 RESID 426 (N): CB 38.847 38.847 38.773 0.075 RESID 426 (N): H 8.391 8.391 8.382 0.009 RESID 427 (V): N 119.463 119.463 125.056 -5.593 RESID 427 (V): HA 4.193 4.193 4.254 -0.061 RESID 427 (V): C 176.213 176.213 175.417 0.796 RESID 427 (V): CA 62.449 62.449 62.393 0.056 RESID 427 (V): CB 32.865 32.865 33.339 -0.474 RESID 427 (V): H 7.954 7.954 8.114 -0.160 RESID 428 (T): N 118.226 118.226 123.000 -4.774 RESID 428 (T): HA 4.353 4.353 4.559 -0.206 RESID 428 (T): C 174.361 174.361 174.184 0.177 RESID 428 (T): CA 62.065 62.065 62.149 -0.084 RESID 428 (T): CB 69.729 69.729 69.385 0.344 RESID 428 (T): H 8.225 8.225 8.332 -0.107 RESID 429 (I): N 123.910 123.910 125.099 -1.189 RESID 429 (I): HA 4.188 4.188 4.388 -0.200 RESID 429 (I): C 175.774 175.774 175.558 0.216 RESID 429 (I): CA 60.819 60.819 60.979 -0.160 RESID 429 (I): CB 38.719 38.719 39.336 -0.617 RESID 429 (I): H 8.148 8.148 8.498 -0.350 RESID 430 (K): N 126.453 126.453 126.234 0.219 RESID 430 (K): HA 4.434 4.434 4.662 -0.228 RESID 430 (K): C 176.241 176.241 175.275 0.966 RESID 430 (K): CA 55.937 55.937 55.432 0.505 RESID 430 (K): CB 33.164 33.164 34.354 -1.190 RESID 430 (K): H 8.406 8.406 8.510 -0.104 RESID 431 (V): N 122.496 122.496 122.091 0.405 RESID 431 (V): HA 4.280 4.280 4.386 -0.106 RESID 431 (V): CA 62.303 62.303 61.884 0.419 RESID 431 (V): CB 33.132 33.132 32.999 0.133 RESID 431 (V): H 8.312 8.312 8.393 -0.081 RESID 432 (S): HA 4.486 4.486 4.686 -0.200 RESID 432 (S): C 173.834 173.834 174.324 -0.490 RESID 432 (S): CA 58.650 58.650 57.800 0.850 RESID 432 (S): CB 64.152 64.152 64.013 0.139 RESID 433 (T): N 114.706 114.706 113.190 1.516 RESID 433 (T): HA 5.446 5.446 5.017 0.429 RESID 433 (T): C 173.979 173.979 174.149 -0.170 RESID 433 (T): CA 60.412 60.412 60.616 -0.204 RESID 433 (T): CB 71.896 71.896 70.850 1.046 RESID 433 (T): H 7.833 7.833 7.536 0.297 RESID 434 (K): N 122.492 122.492 122.667 -0.175 RESID 434 (K): HA 4.709 4.709 4.982 -0.273 RESID 434 (K): C 173.589 173.589 174.633 -1.044 RESID 434 (K): CA 54.375 54.375 52.806 1.569 RESID 434 (K): CB 36.925 36.925 33.989 2.937 RESID 434 (K): H 8.937 8.937 8.862 0.075 RESID 435 (P): HA 4.267 4.267 4.498 -0.231 RESID 435 (P): C 175.238 175.238 176.509 -1.271 RESID 435 (P): CA 60.923 60.923 62.579 -1.656 RESID 435 (P): CB 31.086 31.086 31.728 -0.642 RESID 436 (C): N 125.422 125.422 124.832 0.590 RESID 436 (C): HA 3.430 3.430 4.364 -0.934 RESID 436 (C): C 176.770 176.770 175.213 1.557 RESID 436 (C): CA 57.016 57.016 56.969 0.047 RESID 436 (C): CB 31.698 31.698 27.931 3.767 RESID 436 (C): H 7.768 7.768 8.452 -0.684 RESID 437 (P): HA 3.858 3.858 4.064 -0.206 RESID 437 (P): C 173.608 173.608 176.506 -2.898 RESID 437 (P): CA 64.213 64.213 64.456 -0.242 RESID 437 (P): CB 32.449 32.449 31.269 1.180 RESID 438 (K): N 118.600 118.600 118.725 -0.125 RESID 438 (K): HA 3.970 3.970 4.089 -0.119 RESID 438 (K): C 176.887 176.887 177.418 -0.531 RESID 438 (K): CA 57.687 57.687 56.868 0.819 RESID 438 (K): CB 33.124 33.124 33.544 -0.420 RESID 438 (K): H 8.390 8.390 7.795 0.595 RESID 439 (C): N 118.950 118.950 115.513 3.437 RESID 439 (C): HA 4.746 4.746 4.603 0.143 RESID 439 (C): C 176.650 176.650 175.032 1.618 RESID 439 (C): CA 59.348 59.348 57.946 1.402 RESID 439 (C): CB 31.196 31.196 29.075 2.121 RESID 439 (C): H 8.357 8.357 7.782 0.575 RESID 440 (R): N 117.200 117.200 117.051 0.149 RESID 440 (R): HA 3.968 3.968 4.183 -0.215 RESID 440 (R): C 175.253 175.253 175.765 -0.512 RESID 440 (R): CA 56.900 56.900 56.860 0.040 RESID 440 (R): CB 26.041 26.041 27.150 -1.109 RESID 440 (R): H 8.065 8.065 7.786 0.279 RESID 441 (T): N 122.400 122.400 113.258 9.142 RESID 441 (T): HA 4.371 4.371 4.625 -0.254 RESID 441 (T): C 173.702 173.702 173.052 0.650 RESID 441 (T): CA 63.194 63.194 59.715 3.479 RESID 441 (T): CB 68.933 68.933 69.053 -0.120 RESID 441 (T): H 8.643 8.643 7.463 1.180 RESID 442 (P): HA 4.147 4.147 4.599 -0.452 RESID 442 (P): C 176.215 176.215 176.042 0.173 RESID 442 (P): CA 64.197 64.197 63.316 0.881 RESID 442 (P): CB 32.044 32.044 30.868 1.176 RESID 443 (T): N 122.932 122.932 122.498 0.434 RESID 443 (T): HA 4.665 4.665 4.591 0.074 RESID 443 (T): C 172.133 172.133 173.971 -1.838 RESID 443 (T): CA 62.566 62.566 62.444 0.122 RESID 443 (T): CB 71.562 71.562 70.606 0.956 RESID 443 (T): H 9.116 9.116 8.977 0.139 RESID 444 (E): N 126.390 126.390 127.819 -1.429 RESID 444 (E): HA 4.942 4.942 4.556 0.386 RESID 444 (E): C 175.292 175.292 176.038 -0.746 RESID 444 (E): CA 55.049 55.049 54.993 0.056 RESID 444 (E): CB 31.861 31.861 31.567 0.294 RESID 444 (E): H 8.720 8.720 8.783 -0.063 RESID 445 (R): N 123.505 123.505 123.829 -0.324 RESID 445 (R): HA 3.711 3.711 4.300 -0.589 RESID 445 (R): C 175.289 175.289 175.536 -0.247 RESID 445 (R): CA 55.856 55.856 54.280 1.576 RESID 445 (R): CB 30.675 30.675 30.841 -0.166 RESID 445 (R): H 8.157 8.157 8.597 -0.440 RESID 446 (D): N 126.800 126.800 121.074 5.726 RESID 446 (D): HA 4.641 4.641 4.685 -0.044 RESID 446 (D): C 176.020 176.020 175.903 0.117 RESID 446 (D): CA 52.952 52.952 53.663 -0.711 RESID 446 (D): CB 41.400 41.400 42.693 -1.293 RESID 446 (D): H 8.476 8.476 8.267 0.209 RESID 447 (G): N 111.262 111.262 111.008 0.254 RESID 447 (G): C 174.073 174.073 175.070 -0.997 RESID 447 (G): CA 45.832 45.832 45.841 -0.009 RESID 447 (G): H 8.056 8.056 8.679 -0.623 RESID 448 (G): N 108.655 108.655 113.705 -5.050 RESID 448 (G): C 174.020 174.020 173.764 0.256 RESID 448 (G): CA 45.267 45.267 44.627 0.640 RESID 448 (G): H 8.380 8.380 8.359 0.021 RESID 449 (C): N 120.628 120.628 118.797 1.831 RESID 449 (C): HA 3.997 3.997 4.819 -0.822 RESID 449 (C): C 174.855 174.855 173.642 1.213 RESID 449 (C): CA 59.291 59.291 56.745 2.546 RESID 449 (C): CB 28.000 28.000 29.842 -1.842 RESID 449 (C): H 7.832 7.832 7.421 0.411 RESID 450 (M): N 123.947 123.947 118.724 5.223 RESID 450 (M): HA 4.551 4.551 4.245 0.306 RESID 450 (M): C 174.658 174.658 174.585 0.073 RESID 450 (M): CA 54.970 54.970 55.392 -0.421 RESID 450 (M): CB 34.100 34.100 31.965 2.135 RESID 450 (M): H 8.916 8.916 8.300 0.616 RESID 451 (H): N 120.490 120.490 116.297 4.193 RESID 451 (H): HA 3.679 3.679 4.276 -0.597 RESID 451 (H): C 172.443 172.443 173.098 -0.655 RESID 451 (H): CA 53.812 53.812 53.629 0.183 RESID 451 (H): CB 28.900 28.900 31.293 -2.393 RESID 451 (H): H 7.557 7.557 6.923 0.634 RESID 452 (M): N 128.800 128.800 119.944 8.856 RESID 452 (M): HA 4.320 4.320 4.719 -0.399 RESID 452 (M): C 175.479 175.479 173.701 1.778 RESID 452 (M): CA 52.589 52.589 54.508 -1.919 RESID 452 (M): CB 28.074 28.074 35.088 -7.014 RESID 452 (M): H 9.087 9.087 7.692 1.395 RESID 453 (V): N 122.200 122.200 118.337 3.863 RESID 453 (V): HA 4.794 4.794 4.490 0.304 RESID 453 (V): C 175.476 175.476 174.773 0.703 RESID 453 (V): CA 61.380 61.380 60.008 1.372 RESID 453 (V): CB 33.089 33.089 34.099 -1.010 RESID 453 (V): H 8.016 8.016 7.909 0.107 RESID 454 (C): N 130.353 130.353 126.284 4.069 RESID 454 (C): HA 4.595 4.595 4.803 -0.208 RESID 454 (C): C 177.833 177.833 174.574 3.259 RESID 454 (C): CA 61.571 61.571 58.381 3.190 RESID 454 (C): CB 32.045 32.045 26.248 5.797 RESID 454 (C): H 8.989 8.989 8.764 0.225 RESID 455 (T): N 119.000 119.000 122.356 -3.356 RESID 455 (T): HA 4.393 4.393 4.406 -0.013 RESID 455 (T): C 175.264 175.264 174.364 0.900 RESID 455 (T): CA 61.644 61.644 61.802 -0.158 RESID 455 (T): CB 69.400 69.400 68.110 1.290 RESID 455 (T): H 8.533 8.533 8.223 0.310 RESID 456 (R): N 128.900 128.900 127.108 1.792 RESID 456 (R): HA 4.225 4.225 4.489 -0.264 RESID 456 (R): C 177.782 177.782 176.986 0.796 RESID 456 (R): CA 56.950 56.950 54.986 1.964 RESID 456 (R): CB 30.050 30.050 32.993 -2.943 RESID 456 (R): H 9.036 9.036 7.965 1.071 RESID 457 (A): N 133.152 133.152 126.728 6.424 RESID 457 (A): HA 4.146 4.146 4.250 -0.104 RESID 457 (A): C 178.757 178.757 176.999 1.758 RESID 457 (A): CA 53.929 53.929 54.221 -0.292 RESID 457 (A): CB 17.710 17.710 18.764 -1.054 RESID 457 (A): H 9.042 9.042 8.623 0.419 RESID 458 (G): N 111.200 111.200 104.799 6.401 RESID 458 (G): C 173.558 173.558 173.667 -0.109 RESID 458 (G): CA 45.436 45.436 43.727 1.710 RESID 458 (G): H 8.830 8.830 7.959 0.871 RESID 459 (C): N 123.040 123.040 120.476 2.564 RESID 459 (C): HA 4.622 4.622 5.030 -0.408 RESID 459 (C): C 176.591 176.591 174.526 2.065 RESID 459 (C): CA 60.499 60.499 59.082 1.417 RESID 459 (C): CB 30.174 30.174 28.969 1.205 RESID 459 (C): H 8.042 8.042 7.949 0.093 RESID 460 (G): N 104.500 104.500 111.703 -7.203 RESID 460 (G): C 173.716 173.716 173.671 0.045 RESID 460 (G): CA 46.008 46.008 45.468 0.540 RESID 460 (G): H 7.705 7.705 8.345 -0.640 RESID 461 (F): N 124.949 124.949 120.924 4.025 RESID 461 (F): HA 4.580 4.580 4.738 -0.158 RESID 461 (F): C 174.447 174.447 174.182 0.265 RESID 461 (F): CA 59.946 59.946 56.467 3.479 RESID 461 (F): CB 41.300 41.300 41.084 0.216 RESID 461 (F): H 8.947 8.947 7.711 1.236 RESID 462 (E): N 125.272 125.272 128.274 -3.002 RESID 462 (E): HA 5.721 5.721 4.582 1.139 RESID 462 (E): C 176.067 176.067 175.088 0.979 RESID 462 (E): CA 54.624 54.624 56.271 -1.647 RESID 462 (E): CB 31.255 31.255 30.504 0.751 RESID 462 (E): H 7.799 7.799 8.542 -0.743 RESID 463 (W): N 121.524 121.524 119.983 1.541 RESID 463 (W): HA 5.506 5.506 5.304 0.202 RESID 463 (W): C 172.844 172.844 174.572 -1.728 RESID 463 (W): CA 53.771 53.771 54.692 -0.921 RESID 463 (W): CB 31.736 31.736 30.817 0.919 RESID 463 (W): H 9.300 9.300 8.021 1.279 RESID 464 (C): N 120.868 120.868 121.142 -0.274 RESID 464 (C): HA 5.416 5.416 4.724 0.692 RESID 464 (C): C 177.213 177.213 175.979 1.234 RESID 464 (C): CA 57.776 57.776 59.545 -1.769 RESID 464 (C): CB 32.930 32.930 29.207 3.723 RESID 464 (C): H 8.752 8.752 8.990 -0.238 RESID 465 (W): N 131.209 131.209 127.624 3.585 RESID 465 (W): HA 4.427 4.427 4.279 0.148 RESID 465 (W): C 176.051 176.051 175.914 0.137 RESID 465 (W): CA 60.763 60.763 60.118 0.645 RESID 465 (W): CB 31.126 31.126 29.541 1.585 RESID 465 (W): H 9.809 9.809 8.390 1.419 RESID 466 (V): N 118.233 118.233 116.055 2.178 RESID 466 (V): HA 3.624 3.624 3.403 0.221 RESID 466 (V): C 178.943 178.943 176.190 2.753 RESID 466 (V): CA 65.602 65.602 64.447 1.155 RESID 466 (V): CB 33.172 33.172 31.914 1.258 RESID 466 (V): H 8.627 8.627 7.882 0.745 RESID 467 (C): HA 3.431 3.431 4.775 -1.344 RESID 467 (C): CA 56.999 56.999 56.284 0.715 RESID 467 (C): CB 31.870 31.870 26.786 5.084 RESID 467 (C): H 7.820 7.820 7.750 0.070 RESID 468 (Q): HA 4.036 4.036 5.233 -1.197 RESID 468 (Q): CA 58.051 58.051 56.391 1.660 RESID 468 (Q): CB 26.476 26.476 28.555 -2.079 RESID 469 (T): HA 4.685 4.685 4.756 -0.071 RESID 469 (T): C 173.351 173.351 173.219 0.132 RESID 469 (T): CA 59.176 59.176 59.814 -0.638 RESID 469 (T): CB 71.775 71.775 71.263 0.512 RESID 470 (E): N 120.940 120.940 120.171 0.769 RESID 470 (E): HA 4.293 4.293 4.664 -0.371 RESID 470 (E): C 175.539 175.539 176.448 -0.909 RESID 470 (E): CA 57.015 57.015 55.543 1.472 RESID 470 (E): CB 29.965 29.965 30.728 -0.763 RESID 470 (E): H 8.912 8.912 8.699 0.213 RESID 471 (W): N 126.998 126.998 129.453 -2.455 RESID 471 (W): HA 4.293 4.293 4.474 -0.181 RESID 471 (W): C 175.408 175.408 175.854 -0.446 RESID 471 (W): CA 58.220 58.220 58.742 -0.522 RESID 471 (W): CB 29.500 29.500 28.858 0.642 RESID 471 (W): H 8.350 8.350 8.646 -0.296 RESID 472 (T): N 117.480 117.480 119.443 -1.963 RESID 472 (T): HA 4.444 4.444 4.485 -0.041 RESID 472 (T): CA 58.930 58.930 59.947 -1.017 RESID 472 (T): H 8.069 8.069 7.586 0.483 RESID 473 (R): HA 3.773 3.773 4.131 -0.358 RESID 473 (R): C 178.053 178.053 177.881 0.172 RESID 473 (R): CA 58.088 58.088 57.730 0.358 RESID 473 (R): CB 29.426 29.426 29.818 -0.392 RESID 474 (D): N 119.900 119.900 120.179 -0.279 RESID 474 (D): HA 4.215 4.215 4.516 -0.301 RESID 474 (D): C 178.197 178.197 176.505 1.692 RESID 474 (D): CA 56.802 56.802 56.295 0.507 RESID 474 (D): CB 40.182 40.182 41.144 -0.962 RESID 474 (D): H 7.718 7.718 8.296 -0.578 RESID 475 (C): N 121.000 121.000 118.987 2.013 RESID 475 (C): HA 3.367 3.367 4.664 -1.297 RESID 475 (C): CA 64.533 64.533 57.966 6.567 RESID 475 (C): CB 29.092 29.092 25.662 3.430 RESID 475 (C): H 6.953 6.953 8.197 -1.244 RESID 476 (M): HA 4.021 4.021 4.163 -0.142 RESID 476 (M): CA 58.010 58.010 56.006 2.004 RESID 476 (M): CB 32.550 32.550 32.764 -0.214 RESID 477 (G): N 111.938 111.938 105.231 6.707 RESID 477 (G): C 174.406 174.406 174.930 -0.524 RESID 477 (G): CA 45.616 45.616 44.888 0.728 RESID 477 (G): H 9.155 9.155 7.973 1.182 RESID 478 (A): N 121.900 121.900 124.662 -2.762 RESID 478 (A): HA 4.291 4.291 4.197 0.094 RESID 478 (A): C 178.196 178.196 177.670 0.526 RESID 478 (A): CA 53.440 53.440 54.477 -1.037 RESID 478 (A): CB 20.390 20.390 18.850 1.540 RESID 478 (A): H 7.347 7.347 8.554 -1.207 RESID 479 (H): N 115.200 115.200 111.749 3.451 RESID 479 (H): HA 4.903 4.903 4.693 0.210 RESID 479 (H): C 173.325 173.325 174.809 -1.484 RESID 479 (H): CA 54.526 54.526 53.787 0.739 RESID 479 (H): CB 27.600 27.600 29.139 -1.539 RESID 479 (H): H 8.297 8.297 7.836 0.461 RESID 480 (W): N 121.780 121.780 125.653 -3.873 RESID 480 (W): HA 4.295 4.295 4.759 -0.464 RESID 480 (W): C 175.568 175.568 174.698 0.870 RESID 480 (W): CA 58.358 58.358 57.482 0.876 RESID 480 (W): CB 29.550 29.550 27.939 1.611 RESID 480 (W): H 8.081 8.081 7.866 0.215 RESID 481 (F): HA 4.845 4.845 4.971 -0.126 RESID 481 (F): C 175.126 175.126 174.441 0.685 RESID 481 (F): CA 56.471 56.471 56.851 -0.380 RESID 481 (F): CB 41.006 41.006 40.381 0.625 N HA C CA CB H RESID 344 (Y): -0.607 -0.137 1.522 0.038 -1.693 -0.158 RESID 345 (V): -5.999 -0.327 1.374 0.667 0.971 -0.234 RESID 346 (L): -1.480 -0.769 2.589 1.467 -1.743 -0.228 RESID 347 (Q): 2.982 -0.308 1.749 1.215 -1.540 -0.129 RESID 348 (A): -0.673 -0.334 0.542 1.032 -1.133 -0.356 RESID 349 (G): 1.379 ----- 0.268 0.090 ----- 0.029 RESID 350 (G): -1.889 ----- 0.162 0.600 ----- -0.286 RESID 351 (V): 0.983 -0.069 -0.187 -0.150 -0.426 -0.089 RESID 352 (L): 3.850 0.128 0.524 -0.255 -2.360 -0.318 RESID 353 (C): 3.273 -0.206 2.352 0.650 4.135 0.261 RESID 354 (P): ----- 0.033 1.766 -0.269 1.182 ----- RESID 355 (Q): 6.515 -0.274 0.253 1.639 -1.639 1.561 RESID 357 (G): ----- ----- -0.983 0.832 ----- ----- RESID 358 (C): 4.278 -0.052 2.097 2.269 0.007 0.057 RESID 359 (G): -4.676 ----- -1.178 0.851 ----- -0.753 RESID 360 (M): 2.293 0.141 -1.291 -1.447 -0.150 0.346 RESID 361 (G): 3.947 ----- 0.656 1.491 ----- 0.520 RESID 362 (L): 1.762 -0.170 0.424 0.900 0.180 0.177 RESID 363 (L): -2.595 0.029 1.018 0.596 -0.796 -0.218 RESID 364 (V): -6.694 0.290 0.464 -1.034 0.813 -0.285 RESID 365 (E): -0.509 0.053 -1.165 0.931 0.240 0.361 RESID 366 (P): ----- -0.055 0.132 -0.567 0.121 ----- RESID 367 (D): -1.744 -0.247 0.599 1.658 -0.497 -0.182 RESID 368 (C): -0.743 -0.169 -0.058 1.061 -1.210 -0.243 RESID 369 (R): ----- -0.309 0.148 3.259 2.774 ----- RESID 370 (K): -0.389 -0.210 0.563 0.418 -0.950 0.364 RESID 371 (V): 1.120 -0.061 -0.519 -0.126 0.367 0.005 RESID 372 (T): -2.647 0.245 0.605 -0.233 -1.204 -0.166 RESID 373 (C): 6.378 0.306 0.397 -0.644 3.852 -0.017 RESID 374 (Q): 2.836 -0.148 -0.059 0.107 1.117 -0.359 RESID 375 (N): -0.632 0.150 -0.580 -0.274 -0.350 0.692 RESID 376 (G): 1.969 ----- 1.024 1.015 ----- -0.622 RESID 377 (C): 10.394 0.034 1.379 3.381 7.139 1.421 RESID 378 (G): 1.691 ----- 0.318 0.300 ----- 0.438 RESID 379 (Y): 4.516 -0.307 -0.287 3.166 -0.677 1.453 RESID 380 (V): 1.019 -0.073 -0.235 -1.276 0.691 -1.251 RESID 381 (F): 0.214 0.051 -0.814 -0.293 1.266 1.559 RESID 382 (C): -0.726 0.157 1.422 0.038 1.883 0.121 RESID 383 (R): 8.208 -0.238 -1.038 0.861 1.065 0.840 RESID 384 (N): 1.005 -0.162 1.387 2.284 -1.545 0.908 RESID 385 (C): 3.115 0.119 1.874 1.478 1.434 0.102 RESID 386 (L): -0.293 -0.447 -1.616 1.996 -3.396 -0.009 RESID 387 (Q): -1.533 0.501 -1.831 -1.780 2.039 0.055 RESID 388 (G): -0.658 ----- -0.486 0.807 ----- 0.419 RESID 389 (Y): 5.503 -0.539 -0.965 3.833 -0.510 -0.207 RESID 390 (H): -2.912 0.056 0.691 -2.860 0.516 -2.100 RESID 391 (I): -2.525 0.031 2.429 0.309 0.941 0.123 RESID 392 (G): -2.786 ----- -0.212 0.916 ----- 0.407 RESID 393 (E): -1.342 -0.353 0.654 0.462 -0.182 -0.150 RESID 394 (C): 6.451 -1.085 2.460 1.312 1.192 -0.034 RESID 395 (L): 1.437 -0.430 0.672 0.348 -3.794 -0.025 RESID 396 (P): ----- -0.259 0.028 0.116 -0.153 ----- RESID 397 (E): 2.625 0.201 1.087 -0.115 1.721 -0.276 RESID 398 (G): 4.609 ----- -0.573 0.783 ----- 0.925 RESID 399 (T): -1.204 0.258 -0.543 -0.335 0.951 -0.233 RESID 400 (G): 1.328 ----- 0.435 0.688 ----- 0.247 RESID 401 (A): 2.232 -0.459 1.883 1.151 -0.660 0.517 RESID 402 (S): -3.167 0.121 -0.195 -0.593 0.152 -0.499 RESID 403 (A): 3.838 -0.201 2.047 0.745 -1.013 0.695 RESID 404 (T): -0.734 ----- 0.550 -0.151 -0.431 -0.100 RESID 405 (N): 1.005 ----- ----- ----- ----- -0.065 RESID 407 (C): ----- -0.246 0.947 -0.041 -0.808 ----- RESID 408 (E): -1.373 ----- 1.132 0.012 -0.104 -0.126 RESID 409 (Y): -4.080 0.017 1.554 -0.550 -0.850 -0.251 RESID 410 (T): -3.780 -0.342 0.677 0.654 -0.029 0.163 RESID 411 (V): 3.855 -0.318 0.207 0.877 -0.725 -0.054 RESID 412 (D): 1.808 -0.113 ----- -1.053 -0.304 0.173 RESID 413 (P): ----- -0.346 1.048 1.272 -1.578 ----- RESID 414 (N): -0.345 -0.074 0.300 0.583 -0.599 -0.092 RESID 415 (R): 0.315 0.132 1.875 0.330 1.668 -0.666 RESID 416 (A): 2.670 ----- 1.630 1.000 -0.952 0.202 RESID 417 (A): -3.554 -0.320 1.858 0.958 -1.582 -0.258 RESID 418 (E): 0.192 -0.492 1.152 0.536 -1.014 -0.358 RESID 419 (A): 0.982 -0.449 1.095 0.459 -1.000 -0.205 RESID 420 (R): -2.500 -0.525 1.844 0.478 -1.196 -0.588 RESID 421 (W): -0.213 -0.114 1.723 0.279 -2.177 -0.299 RESID 422 (D): -4.294 -0.046 1.315 0.793 -1.567 0.516 RESID 423 (E): -1.136 0.100 1.149 -0.960 -0.098 -0.476 RESID 424 (A): 3.465 0.009 2.647 1.512 -0.781 0.419 RESID 425 (S): -1.690 -0.185 1.227 0.318 -0.563 -0.258 RESID 426 (N): -1.103 0.165 1.605 -0.069 0.075 0.009 RESID 427 (V): -5.593 -0.061 0.796 0.056 -0.474 -0.160 RESID 428 (T): -4.774 -0.206 0.177 -0.084 0.344 -0.107 RESID 429 (I): -1.189 -0.200 0.216 -0.160 -0.617 -0.350 RESID 430 (K): 0.219 -0.228 0.966 0.505 -1.190 -0.104 RESID 431 (V): 0.405 -0.106 ----- 0.419 0.133 -0.081 RESID 432 (S): ----- -0.200 -0.490 0.850 0.139 ----- RESID 433 (T): 1.516 0.429 -0.170 -0.204 1.046 0.297 RESID 434 (K): -0.175 -0.273 -1.044 1.569 2.937 0.075 RESID 435 (P): ----- -0.231 -1.271 -1.656 -0.642 ----- RESID 436 (C): 0.590 -0.934 1.557 0.047 3.767 -0.684 RESID 437 (P): ----- -0.206 -2.898 -0.242 1.180 ----- RESID 438 (K): -0.125 -0.119 -0.531 0.819 -0.420 0.595 RESID 439 (C): 3.437 0.143 1.618 1.402 2.121 0.575 RESID 440 (R): 0.149 -0.215 -0.512 0.040 -1.109 0.279 RESID 441 (T): 9.142 -0.254 0.650 3.479 -0.120 1.180 RESID 442 (P): ----- -0.452 0.173 0.881 1.176 ----- RESID 443 (T): 0.434 0.074 -1.838 0.122 0.956 0.139 RESID 444 (E): -1.429 0.386 -0.746 0.056 0.294 -0.063 RESID 445 (R): -0.324 -0.589 -0.247 1.576 -0.166 -0.440 RESID 446 (D): 5.726 -0.044 0.117 -0.711 -1.293 0.209 RESID 447 (G): 0.254 ----- -0.997 -0.009 ----- -0.623 RESID 448 (G): -5.050 ----- 0.256 0.640 ----- 0.021 RESID 449 (C): 1.831 -0.822 1.213 2.546 -1.842 0.411 RESID 450 (M): 5.223 0.306 0.073 -0.421 2.135 0.616 RESID 451 (H): 4.193 -0.597 -0.655 0.183 -2.393 0.634 RESID 452 (M): 8.856 -0.399 1.778 -1.919 -7.014 1.395 RESID 453 (V): 3.863 0.304 0.703 1.372 -1.010 0.107 RESID 454 (C): 4.069 -0.208 3.259 3.190 5.797 0.225 RESID 455 (T): -3.356 -0.013 0.900 -0.158 1.290 0.310 RESID 456 (R): 1.792 -0.264 0.796 1.964 -2.943 1.071 RESID 457 (A): 6.424 -0.104 1.758 -0.292 -1.054 0.419 RESID 458 (G): 6.401 ----- -0.109 1.710 ----- 0.871 RESID 459 (C): 2.564 -0.408 2.065 1.417 1.205 0.093 RESID 460 (G): -7.203 ----- 0.045 0.540 ----- -0.640 RESID 461 (F): 4.025 -0.158 0.265 3.479 0.216 1.236 RESID 462 (E): -3.002 1.139 0.979 -1.647 0.751 -0.743 RESID 463 (W): 1.541 0.202 -1.728 -0.921 0.919 1.279 RESID 464 (C): -0.274 0.692 1.234 -1.769 3.723 -0.238 RESID 465 (W): 3.585 0.148 0.137 0.645 1.585 1.419 RESID 466 (V): 2.178 0.221 2.753 1.155 1.258 0.745 RESID 467 (C): ----- -1.344 ----- 0.715 5.084 0.070 RESID 468 (Q): ----- -1.197 ----- 1.660 -2.079 ----- RESID 469 (T): ----- -0.071 0.132 -0.638 0.512 ----- RESID 470 (E): 0.769 -0.371 -0.909 1.472 -0.763 0.213 RESID 471 (W): -2.455 -0.181 -0.446 -0.522 0.642 -0.296 RESID 472 (T): -1.963 -0.041 ----- -1.017 ----- 0.483 RESID 473 (R): ----- -0.358 0.172 0.358 -0.392 ----- RESID 474 (D): -0.279 -0.301 1.692 0.507 -0.962 -0.578 RESID 475 (C): 2.013 -1.297 ----- 6.567 3.430 -1.244 RESID 476 (M): ----- -0.142 ----- 2.004 -0.214 ----- RESID 477 (G): 6.707 ----- -0.524 0.728 ----- 1.182 RESID 478 (A): -2.762 0.094 0.526 -1.037 1.540 -1.207 RESID 479 (H): 3.451 0.210 -1.484 0.739 -1.539 0.461 RESID 480 (W): -3.873 -0.464 0.870 0.876 1.611 0.215 RESID 481 (F): ----- -0.126 0.685 -0.380 0.625 ----- DATA CS_STAT_INFO N RMS: 3.499 ppm Count: 120 Average Difference: -0.726 +/- 3.438 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 146 Average Difference: 0.119 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 129 Average Difference: -0.498 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.370 ppm Count: 136 Average Difference: -0.559 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.857 ppm Count: 119 Average Difference: -0.108 +/- 1.862 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 121 Average Difference: -0.098 +/- 0.606 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 122.080 -1.035 RESID 343 (E): HA 4.165 4.165 4.596 -0.431 RESID 343 (E): C 176.529 176.529 176.318 0.211 RESID 343 (E): CA 57.162 57.162 56.134 1.028 RESID 343 (E): CB 30.204 30.204 30.364 -0.160 RESID 343 (E): H 8.293 8.293 8.498 -0.205 RESID 344 (Y): N 121.000 121.000 120.459 0.541 RESID 344 (Y): HA 4.538 4.538 4.637 -0.099 RESID 344 (Y): C 175.897 175.897 175.470 0.427 RESID 344 (Y): CA 58.179 58.179 57.415 0.764 RESID 344 (Y): CB 38.600 38.600 39.055 -0.455 RESID 344 (Y): H 8.040 8.040 8.471 -0.431 RESID 345 (V): N 121.900 121.900 124.137 -2.237 RESID 345 (V): HA 3.939 3.939 4.472 -0.533 RESID 345 (V): C 176.143 176.143 174.032 2.111 RESID 345 (V): CA 62.867 62.867 61.209 1.658 RESID 345 (V): CB 32.799 32.799 34.227 -1.427 RESID 345 (V): H 7.856 7.856 8.899 -1.043 RESID 346 (L): N 124.950 124.950 126.853 -1.903 RESID 346 (L): HA 4.243 4.243 4.844 -0.601 RESID 346 (L): C 177.747 177.747 174.803 2.944 RESID 346 (L): CA 55.500 55.500 54.471 1.029 RESID 346 (L): CB 42.252 42.252 43.547 -1.296 RESID 346 (L): H 8.127 8.127 8.436 -0.309 RESID 347 (Q): N 121.452 121.452 121.866 -0.414 RESID 347 (Q): HA 4.286 4.286 4.631 -0.345 RESID 347 (Q): C 175.833 175.833 174.963 0.870 RESID 347 (Q): CA 55.988 55.988 55.776 0.211 RESID 347 (Q): CB 29.375 29.375 29.294 0.081 RESID 347 (Q): H 8.270 8.270 8.641 -0.371 RESID 348 (A): N 124.466 124.466 129.664 -5.198 RESID 348 (A): HA 4.321 4.321 4.758 -0.437 RESID 348 (A): C 177.929 177.929 177.346 0.583 RESID 348 (A): CA 52.703 52.703 52.056 0.647 RESID 348 (A): CB 19.002 19.002 18.948 0.054 RESID 348 (A): H 8.227 8.227 8.662 -0.435 RESID 349 (G): N 108.193 108.193 108.943 -0.750 RESID 349 (G): C 174.269 174.269 174.519 -0.250 RESID 349 (G): CA 45.227 45.227 44.814 0.413 RESID 349 (G): H 8.298 8.298 8.764 -0.466 RESID 350 (G): N 108.073 108.073 106.251 1.822 RESID 350 (G): C 172.979 172.979 172.342 0.637 RESID 350 (G): CA 44.935 44.935 44.943 -0.008 RESID 350 (G): H 8.156 8.156 7.343 0.813 RESID 351 (V): N 119.058 119.058 118.016 1.042 RESID 351 (V): HA 4.416 4.416 4.629 -0.213 RESID 351 (V): C 173.412 173.412 173.516 -0.104 RESID 351 (V): CA 60.663 60.663 60.239 0.424 RESID 351 (V): CB 34.866 34.866 34.950 -0.084 RESID 351 (V): H 8.541 8.541 8.865 -0.324 RESID 352 (L): N 125.800 125.800 121.525 4.275 RESID 352 (L): HA 4.765 4.765 4.648 0.117 RESID 352 (L): C 176.218 176.218 174.880 1.338 RESID 352 (L): CA 53.341 53.341 53.122 0.219 RESID 352 (L): CB 42.706 42.706 45.516 -2.810 RESID 352 (L): H 8.151 8.151 8.388 -0.237 RESID 353 (C): N 126.825 126.825 122.745 4.080 RESID 353 (C): HA 4.107 4.107 3.759 0.348 RESID 353 (C): C 176.655 176.655 174.229 2.426 RESID 353 (C): CA 57.731 57.731 56.818 0.913 RESID 353 (C): CB 31.865 31.865 27.987 3.878 RESID 353 (C): H 8.794 8.794 8.532 0.262 RESID 354 (P): HA 4.420 4.420 4.169 0.251 RESID 354 (P): C 177.512 177.512 176.116 1.396 RESID 354 (P): CA 62.992 62.992 63.466 -0.474 RESID 354 (P): CB 32.567 32.567 31.643 0.924 RESID 355 (Q): N 126.800 126.800 120.014 6.786 RESID 355 (Q): HA 4.275 4.275 4.331 -0.056 RESID 355 (Q): C 175.516 175.516 175.222 0.294 RESID 355 (Q): CA 54.793 54.793 53.782 1.010 RESID 355 (Q): CB 28.547 28.547 29.309 -0.762 RESID 355 (Q): H 9.033 9.033 7.418 1.615 RESID 357 (G): C 173.229 173.229 174.618 -1.389 RESID 357 (G): CA 45.254 45.254 44.931 0.323 RESID 358 (C): N 123.500 123.500 119.694 3.806 RESID 358 (C): HA 4.533 4.533 4.701 -0.168 RESID 358 (C): C 176.157 176.157 176.298 -0.141 RESID 358 (C): CA 60.268 60.268 59.739 0.529 RESID 358 (C): CB 29.375 29.375 28.601 0.774 RESID 358 (C): H 7.720 7.720 7.726 -0.006 RESID 359 (G): N 104.400 104.400 109.310 -4.910 RESID 359 (G): C 174.080 174.080 175.005 -0.925 RESID 359 (G): CA 46.064 46.064 46.438 -0.374 RESID 359 (G): H 7.756 7.756 8.189 -0.433 RESID 360 (M): N 121.300 121.300 120.588 0.712 RESID 360 (M): HA 4.343 4.343 4.213 0.130 RESID 360 (M): C 175.641 175.641 177.125 -1.484 RESID 360 (M): CA 55.923 55.923 57.421 -1.498 RESID 360 (M): CB 33.091 33.091 33.977 -0.886 RESID 360 (M): H 8.229 8.229 7.533 0.696 RESID 361 (G): N 109.000 109.000 105.453 3.547 RESID 361 (G): C 173.774 173.774 172.814 0.960 RESID 361 (G): CA 45.838 45.838 44.539 1.299 RESID 361 (G): H 8.347 8.347 8.044 0.303 RESID 362 (L): N 126.725 126.725 125.255 1.470 RESID 362 (L): HA 4.675 4.675 4.847 -0.172 RESID 362 (L): C 175.865 175.865 175.718 0.147 RESID 362 (L): CA 54.190 54.190 53.021 1.169 RESID 362 (L): CB 44.050 44.050 45.443 -1.393 RESID 362 (L): H 8.935 8.935 8.778 0.157 RESID 363 (L): N 123.742 123.742 125.528 -1.786 RESID 363 (L): HA 4.677 4.677 4.669 0.008 RESID 363 (L): C 176.162 176.162 175.718 0.444 RESID 363 (L): CA 54.342 54.342 53.999 0.343 RESID 363 (L): CB 42.210 42.210 43.276 -1.066 RESID 363 (L): H 8.481 8.481 8.740 -0.259 RESID 364 (V): N 120.980 120.980 128.165 -7.185 RESID 364 (V): HA 4.397 4.397 3.956 0.441 RESID 364 (V): C 175.592 175.592 175.378 0.214 RESID 364 (V): CA 60.460 60.460 62.087 -1.627 RESID 364 (V): CB 34.125 34.125 31.592 2.533 RESID 364 (V): H 8.155 8.155 8.586 -0.431 RESID 365 (E): N 126.950 126.950 128.447 -1.497 RESID 365 (E): HA 4.610 4.610 4.375 0.235 RESID 365 (E): C 175.427 175.427 176.446 -1.019 RESID 365 (E): CA 54.551 54.551 54.720 -0.169 RESID 365 (E): CB 29.780 29.780 29.640 0.140 RESID 365 (E): H 8.900 8.900 8.002 0.898 RESID 366 (P): HA 4.262 4.262 4.229 0.033 RESID 366 (P): C 177.013 177.013 176.199 0.814 RESID 366 (P): CA 64.463 64.463 64.768 -0.305 RESID 366 (P): CB 32.048 32.048 31.869 0.179 RESID 367 (D): N 115.459 115.459 116.058 -0.599 RESID 367 (D): HA 4.495 4.495 4.684 -0.189 RESID 367 (D): C 175.123 175.123 175.279 -0.156 RESID 367 (D): CA 54.503 54.503 53.087 1.415 RESID 367 (D): CB 40.123 40.123 40.343 -0.220 RESID 367 (D): H 8.439 8.439 8.150 0.289 RESID 368 (C): N 118.700 118.700 122.674 -3.974 RESID 368 (C): HA 4.570 4.570 4.304 0.266 RESID 368 (C): C 173.806 173.806 175.113 -1.307 RESID 368 (C): CA 58.581 58.581 59.308 -0.727 RESID 368 (C): CB 28.450 28.450 27.877 0.573 RESID 368 (C): H 7.515 7.515 8.365 -0.850 RESID 369 (R): HA 4.265 4.265 4.156 0.109 RESID 369 (R): C 174.908 174.908 175.631 -0.723 RESID 369 (R): CA 57.669 57.669 58.247 -0.578 RESID 369 (R): CB 32.274 32.274 30.892 1.383 RESID 370 (K): N 121.022 121.022 118.348 2.674 RESID 370 (K): HA 4.170 4.170 4.701 -0.531 RESID 370 (K): C 174.868 174.868 174.868 0.000 RESID 370 (K): CA 56.554 56.554 55.023 1.531 RESID 370 (K): CB 33.140 33.140 33.461 -0.321 RESID 370 (K): H 7.740 7.740 7.990 -0.250 RESID 371 (V): N 128.362 128.362 127.440 0.922 RESID 371 (V): HA 4.133 4.133 3.969 0.164 RESID 371 (V): C 173.402 173.402 174.627 -1.225 RESID 371 (V): CA 60.777 60.777 61.740 -0.963 RESID 371 (V): CB 33.000 33.000 31.962 1.038 RESID 371 (V): H 8.647 8.647 8.467 0.180 RESID 372 (T): N 119.667 119.667 122.015 -2.348 RESID 372 (T): HA 5.032 5.032 4.859 0.173 RESID 372 (T): C 174.339 174.339 173.907 0.432 RESID 372 (T): CA 60.881 60.881 60.941 -0.060 RESID 372 (T): CB 70.471 70.471 71.822 -1.351 RESID 372 (T): H 8.087 8.087 8.129 -0.042 RESID 373 (C): N 132.554 132.554 125.613 6.941 RESID 373 (C): HA 4.802 4.802 4.549 0.253 RESID 373 (C): C 176.791 176.791 176.372 0.419 RESID 373 (C): CA 58.504 58.504 59.313 -0.809 RESID 373 (C): CB 28.311 28.311 24.562 3.749 RESID 373 (C): H 9.322 9.322 9.534 -0.212 RESID 374 (Q): N 125.890 125.890 123.459 2.431 RESID 374 (Q): HA 4.000 4.000 4.179 -0.179 RESID 374 (Q): C 176.827 176.827 176.505 0.322 RESID 374 (Q): CA 58.300 58.300 57.994 0.306 RESID 374 (Q): CB 29.664 29.664 28.591 1.073 RESID 374 (Q): H 7.856 7.856 8.713 -0.857 RESID 375 (N): N 115.342 115.342 113.704 1.638 RESID 375 (N): HA 4.887 4.887 4.818 0.069 RESID 375 (N): C 174.049 174.049 175.403 -1.354 RESID 375 (N): CA 53.047 53.047 52.750 0.297 RESID 375 (N): CB 38.916 38.916 39.245 -0.329 RESID 375 (N): H 8.913 8.913 8.361 0.552 RESID 376 (G): N 109.098 109.098 109.871 -0.773 RESID 376 (G): C 174.110 174.110 172.655 1.455 RESID 376 (G): CA 46.386 46.386 45.639 0.747 RESID 376 (G): H 7.162 7.162 8.017 -0.855 RESID 377 (C): N 132.546 132.546 121.982 10.564 RESID 377 (C): HA 4.764 4.764 4.799 -0.035 RESID 377 (C): C 177.355 177.355 175.992 1.363 RESID 377 (C): CA 59.988 59.988 56.760 3.228 RESID 377 (C): CB 32.365 32.365 25.738 6.627 RESID 377 (C): H 9.800 9.800 8.349 1.451 RESID 378 (G): N 113.851 113.851 112.058 1.793 RESID 378 (G): C 173.404 173.404 173.012 0.392 RESID 378 (G): CA 45.863 45.863 45.789 0.074 RESID 378 (G): H 8.820 8.820 8.595 0.225 RESID 379 (Y): N 125.532 125.532 126.740 -1.208 RESID 379 (Y): HA 4.478 4.478 4.700 -0.222 RESID 379 (Y): C 173.661 173.661 174.035 -0.374 RESID 379 (Y): CA 59.180 59.180 56.860 2.320 RESID 379 (Y): CB 40.108 40.108 42.256 -2.148 RESID 379 (Y): H 9.054 9.054 8.088 0.966 RESID 380 (V): N 124.461 124.461 127.537 -3.076 RESID 380 (V): HA 4.818 4.818 4.575 0.243 RESID 380 (V): C 175.876 175.876 174.165 1.711 RESID 380 (V): CA 60.797 60.797 60.930 -0.133 RESID 380 (V): CB 32.610 32.610 32.894 -0.284 RESID 380 (V): H 7.238 7.238 7.791 -0.553 RESID 381 (F): N 124.588 124.588 124.965 -0.377 RESID 381 (F): HA 5.273 5.273 4.875 0.398 RESID 381 (F): C 173.242 173.242 173.312 -0.070 RESID 381 (F): CA 55.210 55.210 55.380 -0.170 RESID 381 (F): CB 42.090 42.090 40.145 1.945 RESID 381 (F): H 9.424 9.424 7.373 2.051 RESID 382 (C): N 120.221 120.221 119.879 0.342 RESID 382 (C): HA 4.902 4.902 4.184 0.718 RESID 382 (C): C 177.165 177.165 175.749 1.416 RESID 382 (C): CA 57.691 57.691 58.431 -0.739 RESID 382 (C): CB 32.475 32.475 30.015 2.461 RESID 382 (C): H 8.673 8.673 8.661 0.012 RESID 383 (R): N 129.347 129.347 120.729 8.618 RESID 383 (R): HA 4.021 4.021 4.173 -0.152 RESID 383 (R): C 175.012 175.012 175.781 -0.769 RESID 383 (R): CA 58.686 58.686 57.440 1.246 RESID 383 (R): CB 30.900 30.900 29.846 1.054 RESID 383 (R): H 9.534 9.534 8.387 1.147 RESID 384 (N): N 117.772 117.772 116.745 1.027 RESID 384 (N): HA 4.708 4.708 4.802 -0.094 RESID 384 (N): C 175.656 175.656 174.546 1.110 RESID 384 (N): CA 55.778 55.778 53.941 1.837 RESID 384 (N): CB 39.475 39.475 40.922 -1.448 RESID 384 (N): H 8.840 8.840 7.814 1.026 RESID 385 (C): N 115.876 115.876 113.515 2.361 RESID 385 (C): HA 5.028 5.028 4.861 0.167 RESID 385 (C): C 175.703 175.703 173.351 2.352 RESID 385 (C): CA 58.112 58.112 56.429 1.683 RESID 385 (C): CB 32.359 32.359 29.551 2.808 RESID 385 (C): H 7.868 7.868 7.725 0.143 RESID 386 (L): N 120.082 120.082 118.881 1.201 RESID 386 (L): HA 4.313 4.313 4.826 -0.513 RESID 386 (L): C 175.722 175.722 177.307 -1.585 RESID 386 (L): CA 57.009 57.009 54.335 2.674 RESID 386 (L): CB 38.412 38.412 41.267 -2.855 RESID 386 (L): H 8.514 8.514 8.617 -0.103 RESID 387 (Q): N 117.579 117.579 120.792 -3.213 RESID 387 (Q): HA 4.776 4.776 4.472 0.304 RESID 387 (Q): C 175.299 175.299 176.989 -1.690 RESID 387 (Q): CA 54.017 54.017 55.229 -1.212 RESID 387 (Q): CB 30.307 30.307 28.408 1.899 RESID 387 (Q): H 8.248 8.248 7.593 0.655 RESID 388 (G): N 106.107 106.107 107.980 -1.873 RESID 388 (G): C 173.693 173.693 173.956 -0.263 RESID 388 (G): CA 46.180 46.180 45.451 0.729 RESID 388 (G): H 8.695 8.695 8.404 0.291 RESID 389 (Y): N 122.514 122.514 117.253 5.261 RESID 389 (Y): HA 3.658 3.658 4.191 -0.533 RESID 389 (Y): C 172.860 172.860 174.046 -1.186 RESID 389 (Y): CA 62.987 62.987 58.584 4.403 RESID 389 (Y): CB 38.052 38.052 37.492 0.560 RESID 389 (Y): H 7.923 7.923 8.172 -0.249 RESID 390 (H): N 120.080 120.080 125.461 -5.381 RESID 390 (H): HA 4.708 4.708 4.840 -0.132 RESID 390 (H): C 173.235 173.235 173.266 -0.031 RESID 390 (H): CA 51.431 51.431 54.541 -3.110 RESID 390 (H): CB 31.900 31.900 31.276 0.624 RESID 390 (H): H 5.291 5.291 8.333 -3.042 RESID 391 (I): N 117.810 117.810 120.015 -2.205 RESID 391 (I): HA 4.116 4.116 4.223 -0.107 RESID 391 (I): C 178.208 178.208 176.110 2.098 RESID 391 (I): CA 60.877 60.877 60.506 0.371 RESID 391 (I): CB 39.034 39.034 39.874 -0.840 RESID 391 (I): H 8.418 8.418 8.404 0.014 RESID 392 (G): N 112.387 112.387 114.261 -1.874 RESID 392 (G): C 173.565 173.565 173.242 0.323 RESID 392 (G): CA 45.258 45.258 44.607 0.651 RESID 392 (G): H 8.654 8.654 8.471 0.183 RESID 393 (E): N 119.098 119.098 119.944 -0.846 RESID 393 (E): HA 4.289 4.289 4.652 -0.363 RESID 393 (E): C 176.899 176.899 175.963 0.936 RESID 393 (E): CA 56.433 56.433 55.456 0.977 RESID 393 (E): CB 30.470 30.470 31.093 -0.623 RESID 393 (E): H 8.391 8.391 8.367 0.024 RESID 394 (C): N 122.845 122.845 119.127 3.718 RESID 394 (C): HA 3.766 3.766 4.874 -1.108 RESID 394 (C): C 175.461 175.461 174.507 0.954 RESID 394 (C): CA 59.835 59.835 58.309 1.526 RESID 394 (C): CB 30.761 30.761 28.296 2.465 RESID 394 (C): H 8.474 8.474 8.610 -0.136 RESID 395 (L): N 124.403 124.403 121.886 2.517 RESID 395 (L): HA 4.504 4.504 4.873 -0.369 RESID 395 (L): C 175.259 175.259 174.803 0.456 RESID 395 (L): CA 52.835 52.835 52.522 0.313 RESID 395 (L): CB 41.436 41.436 42.292 -0.856 RESID 395 (L): H 8.418 8.418 8.261 0.157 RESID 396 (P): HA 4.370 4.370 4.741 -0.371 RESID 396 (P): C 177.006 177.006 176.619 0.387 RESID 396 (P): CA 63.096 63.096 62.342 0.754 RESID 396 (P): CB 32.072 32.072 32.980 -0.909 RESID 397 (E): N 121.574 121.574 120.127 1.447 RESID 397 (E): HA 4.225 4.225 4.353 -0.128 RESID 397 (E): C 177.202 177.202 177.651 -0.449 RESID 397 (E): CA 57.034 57.034 56.391 0.643 RESID 397 (E): CB 30.263 30.263 30.187 0.076 RESID 397 (E): H 8.568 8.568 8.861 -0.293 RESID 398 (G): N 110.495 110.495 110.322 0.173 RESID 398 (G): C 174.579 174.579 173.856 0.723 RESID 398 (G): CA 45.462 45.462 44.716 0.746 RESID 398 (G): H 8.515 8.515 8.234 0.281 RESID 399 (T): N 113.234 113.234 115.171 -1.937 RESID 399 (T): HA 4.398 4.398 4.699 -0.301 RESID 399 (T): C 175.333 175.333 174.842 0.491 RESID 399 (T): CA 62.233 62.233 61.414 0.819 RESID 399 (T): CB 69.833 69.833 71.408 -1.575 RESID 399 (T): H 8.090 8.090 8.233 -0.143 RESID 400 (G): N 111.479 111.479 109.211 2.268 RESID 400 (G): C 174.048 174.048 173.766 0.282 RESID 400 (G): CA 45.439 45.439 45.217 0.222 RESID 400 (G): H 8.524 8.524 8.263 0.261 RESID 401 (A): N 123.919 123.919 123.227 0.692 RESID 401 (A): HA 4.251 4.251 4.180 0.071 RESID 401 (A): C 177.942 177.942 176.622 1.320 RESID 401 (A): CA 52.730 52.730 51.980 0.750 RESID 401 (A): CB 19.142 19.142 18.357 0.785 RESID 401 (A): H 8.179 8.179 7.964 0.215 RESID 402 (S): N 114.904 114.904 115.980 -1.076 RESID 402 (S): HA 4.448 4.448 4.556 -0.108 RESID 402 (S): C 174.426 174.426 174.715 -0.289 RESID 402 (S): CA 58.289 58.289 58.149 0.140 RESID 402 (S): CB 63.772 63.772 64.053 -0.281 RESID 402 (S): H 8.305 8.305 8.268 0.037 RESID 403 (A): N 125.965 125.965 125.876 0.089 RESID 403 (A): HA 4.399 4.399 4.608 -0.209 RESID 403 (A): C 177.984 177.984 175.973 2.011 RESID 403 (A): CA 52.655 52.655 51.652 1.003 RESID 403 (A): CB 19.138 19.138 20.470 -1.332 RESID 403 (A): H 8.345 8.345 8.210 0.135 RESID 404 (T): N 112.790 112.790 114.861 -2.071 RESID 404 (T): C 174.420 174.420 173.835 0.585 RESID 404 (T): CA 61.988 61.988 61.424 0.564 RESID 404 (T): CB 69.688 69.688 69.706 -0.018 RESID 404 (T): H 8.118 8.118 8.250 -0.132 RESID 405 (N): N 121.050 121.050 122.731 -1.681 RESID 405 (N): H 8.396 8.396 8.575 -0.179 RESID 407 (C): HA 4.578 4.578 4.787 -0.209 RESID 407 (C): C 174.489 174.489 173.908 0.581 RESID 407 (C): CA 58.713 58.713 58.684 0.029 RESID 407 (C): CB 28.102 28.102 28.865 -0.763 RESID 408 (E): N 123.021 123.021 123.707 -0.686 RESID 408 (E): C 175.954 175.954 174.905 1.049 RESID 408 (E): CA 56.802 56.802 56.143 0.659 RESID 408 (E): CB 30.328 30.328 30.190 0.138 RESID 408 (E): H 8.415 8.415 8.423 -0.008 RESID 409 (Y): N 121.015 121.015 119.370 1.645 RESID 409 (Y): HA 4.654 4.654 4.825 -0.171 RESID 409 (Y): C 175.613 175.613 174.804 0.809 RESID 409 (Y): CA 57.669 57.669 58.022 -0.353 RESID 409 (Y): CB 38.825 38.825 40.465 -1.640 RESID 409 (Y): H 8.135 8.135 8.429 -0.294 RESID 410 (T): N 116.975 116.975 120.836 -3.861 RESID 410 (T): HA 4.306 4.306 4.334 -0.028 RESID 410 (T): C 173.846 173.846 173.300 0.546 RESID 410 (T): CA 61.730 61.730 60.636 1.094 RESID 410 (T): CB 69.914 69.914 69.563 0.351 RESID 410 (T): H 8.060 8.060 7.893 0.167 RESID 411 (V): N 122.900 122.900 119.872 3.028 RESID 411 (V): HA 4.053 4.053 4.255 -0.202 RESID 411 (V): C 175.275 175.275 175.053 0.222 RESID 411 (V): CA 61.853 61.853 60.843 1.010 RESID 411 (V): CB 32.976 32.976 33.491 -0.515 RESID 411 (V): H 8.089 8.089 8.031 0.058 RESID 412 (D): N 125.924 125.924 125.332 0.592 RESID 412 (D): HA 4.850 4.850 4.944 -0.094 RESID 412 (D): CA 51.578 51.578 52.100 -0.522 RESID 412 (D): CB 41.538 41.538 42.221 -0.683 RESID 412 (D): H 8.397 8.397 8.225 0.172 RESID 413 (P): HA 4.386 4.386 4.516 -0.130 RESID 413 (P): C 177.352 177.352 176.105 1.247 RESID 413 (P): CA 63.910 63.910 62.647 1.263 RESID 413 (P): CB 32.268 32.268 32.433 -0.165 RESID 414 (N): N 117.035 117.035 118.394 -1.359 RESID 414 (N): HA 4.677 4.677 4.610 0.067 RESID 414 (N): C 175.532 175.532 175.374 0.158 RESID 414 (N): CA 53.824 53.824 54.626 -0.801 RESID 414 (N): CB 38.728 38.728 38.619 0.109 RESID 414 (N): H 8.496 8.496 8.523 -0.027 RESID 415 (R): N 121.000 121.000 118.391 2.609 RESID 415 (R): HA 4.244 4.244 4.515 -0.271 RESID 415 (R): C 176.243 176.243 174.168 2.075 RESID 415 (R): CA 56.404 56.404 55.463 0.941 RESID 415 (R): CB 30.637 30.637 30.802 -0.165 RESID 415 (R): H 7.804 7.804 7.833 -0.029 RESID 416 (A): N 124.880 124.880 122.554 2.326 RESID 416 (A): C 177.831 177.831 175.960 1.871 RESID 416 (A): CA 52.957 52.957 51.140 1.817 RESID 416 (A): CB 19.059 19.059 20.508 -1.449 RESID 416 (A): H 8.189 8.189 8.284 -0.095 RESID 417 (A): N 122.614 122.614 123.232 -0.618 RESID 417 (A): HA 4.247 4.247 4.584 -0.337 RESID 417 (A): C 178.024 178.024 176.762 1.262 RESID 417 (A): CA 52.789 52.789 51.704 1.085 RESID 417 (A): CB 19.042 19.042 20.085 -1.043 RESID 417 (A): H 8.169 8.169 8.260 -0.091 RESID 418 (E): N 119.500 119.500 124.339 -4.839 RESID 418 (E): HA 4.189 4.189 4.276 -0.087 RESID 418 (E): C 176.266 176.266 176.101 0.165 RESID 418 (E): CA 56.576 56.576 55.830 0.746 RESID 418 (E): CB 30.307 30.307 30.067 0.240 RESID 418 (E): H 8.184 8.184 8.780 -0.596 RESID 419 (A): N 124.643 124.643 124.632 0.011 RESID 419 (A): HA 4.250 4.250 4.556 -0.306 RESID 419 (A): C 177.488 177.488 176.787 0.701 RESID 419 (A): CA 52.509 52.509 51.532 0.977 RESID 419 (A): CB 19.161 19.161 20.145 -0.984 RESID 419 (A): H 8.135 8.135 8.352 -0.217 RESID 420 (R): N 120.003 120.003 120.125 -0.122 RESID 420 (R): HA 4.293 4.293 4.395 -0.102 RESID 420 (R): C 176.297 176.297 174.290 2.007 RESID 420 (R): CA 55.933 55.933 55.011 0.922 RESID 420 (R): CB 30.850 30.850 30.978 -0.128 RESID 420 (R): H 8.135 8.135 7.910 0.225 RESID 421 (W): N 122.280 122.280 120.620 1.660 RESID 421 (W): HA 4.663 4.663 4.890 -0.227 RESID 421 (W): C 175.856 175.856 174.893 0.963 RESID 421 (W): CA 57.404 57.404 56.318 1.086 RESID 421 (W): CB 29.437 29.437 31.216 -1.779 RESID 421 (W): H 8.159 8.159 8.155 0.004 RESID 422 (D): N 121.980 121.980 122.727 -0.747 RESID 422 (D): HA 4.495 4.495 4.662 -0.167 RESID 422 (D): C 176.184 176.184 176.202 -0.018 RESID 422 (D): CA 53.899 53.899 54.947 -1.048 RESID 422 (D): CB 40.948 40.948 41.450 -0.501 RESID 422 (D): H 8.135 8.135 8.721 -0.586 RESID 423 (E): N 121.990 121.990 123.046 -1.056 RESID 423 (E): HA 4.090 4.090 4.328 -0.238 RESID 423 (E): C 176.720 176.720 176.525 0.195 RESID 423 (E): CA 57.169 57.169 56.575 0.594 RESID 423 (E): CB 30.156 30.156 29.799 0.357 RESID 423 (E): H 8.153 8.153 8.928 -0.775 RESID 424 (A): N 123.900 123.900 123.145 0.755 RESID 424 (A): HA 4.280 4.280 4.566 -0.286 RESID 424 (A): C 178.095 178.095 176.898 1.197 RESID 424 (A): CA 53.017 53.017 51.979 1.038 RESID 424 (A): CB 19.086 19.086 19.528 -0.442 RESID 424 (A): H 8.243 8.243 7.782 0.461 RESID 425 (S): N 113.881 113.881 114.976 -1.095 RESID 425 (S): HA 4.387 4.387 4.560 -0.173 RESID 425 (S): C 174.338 174.338 173.193 1.145 RESID 425 (S): CA 58.546 58.546 57.525 1.021 RESID 425 (S): CB 63.784 63.784 64.379 -0.595 RESID 425 (S): H 8.063 8.063 8.369 -0.306 RESID 426 (N): N 121.032 121.032 123.221 -2.189 RESID 426 (N): HA 4.706 4.706 4.687 0.019 RESID 426 (N): C 175.046 175.046 174.494 0.552 RESID 426 (N): CA 53.445 53.445 53.372 0.073 RESID 426 (N): CB 38.847 38.847 38.758 0.089 RESID 426 (N): H 8.391 8.391 8.394 -0.003 RESID 427 (V): N 119.463 119.463 124.013 -4.550 RESID 427 (V): HA 4.193 4.193 4.238 -0.045 RESID 427 (V): C 176.213 176.213 175.625 0.588 RESID 427 (V): CA 62.449 62.449 61.686 0.763 RESID 427 (V): CB 32.865 32.865 33.699 -0.834 RESID 427 (V): H 7.954 7.954 8.326 -0.372 RESID 428 (T): N 118.226 118.226 123.516 -5.290 RESID 428 (T): HA 4.353 4.353 4.375 -0.022 RESID 428 (T): C 174.361 174.361 174.221 0.140 RESID 428 (T): CA 62.065 62.065 62.953 -0.888 RESID 428 (T): CB 69.729 69.729 68.566 1.163 RESID 428 (T): H 8.225 8.225 8.360 -0.135 RESID 429 (I): N 123.910 123.910 122.574 1.336 RESID 429 (I): HA 4.188 4.188 4.384 -0.196 RESID 429 (I): C 175.774 175.774 174.535 1.239 RESID 429 (I): CA 60.819 60.819 59.259 1.560 RESID 429 (I): CB 38.719 38.719 39.694 -0.975 RESID 429 (I): H 8.148 8.148 8.277 -0.129 RESID 430 (K): N 126.453 126.453 121.966 4.487 RESID 430 (K): HA 4.434 4.434 4.602 -0.168 RESID 430 (K): C 176.241 176.241 175.477 0.764 RESID 430 (K): CA 55.937 55.937 55.322 0.615 RESID 430 (K): CB 33.164 33.164 33.797 -0.633 RESID 430 (K): H 8.406 8.406 8.423 -0.017 RESID 431 (V): N 122.496 122.496 123.932 -1.436 RESID 431 (V): HA 4.280 4.280 4.173 0.107 RESID 431 (V): CA 62.303 62.303 62.434 -0.131 RESID 431 (V): CB 33.132 33.132 31.889 1.243 RESID 431 (V): H 8.312 8.312 8.490 -0.178 RESID 432 (S): HA 4.486 4.486 4.538 -0.052 RESID 432 (S): C 173.834 173.834 174.419 -0.585 RESID 432 (S): CA 58.650 58.650 59.039 -0.389 RESID 432 (S): CB 64.152 64.152 64.328 -0.176 RESID 433 (T): N 114.706 114.706 112.384 2.322 RESID 433 (T): HA 5.446 5.446 4.338 1.107 RESID 433 (T): C 173.979 173.979 174.266 -0.287 RESID 433 (T): CA 60.412 60.412 61.713 -1.301 RESID 433 (T): CB 71.896 71.896 69.918 1.978 RESID 433 (T): H 7.833 7.833 7.472 0.361 RESID 434 (K): N 122.492 122.492 122.040 0.452 RESID 434 (K): HA 4.709 4.709 4.975 -0.266 RESID 434 (K): C 173.589 173.589 174.854 -1.265 RESID 434 (K): CA 54.375 54.375 52.667 1.708 RESID 434 (K): CB 36.925 36.925 32.935 3.990 RESID 434 (K): H 8.937 8.937 9.036 -0.099 RESID 435 (P): HA 4.267 4.267 4.760 -0.493 RESID 435 (P): C 175.238 175.238 176.489 -1.251 RESID 435 (P): CA 60.923 60.923 62.247 -1.324 RESID 435 (P): CB 31.086 31.086 31.776 -0.690 RESID 436 (C): N 125.422 125.422 124.845 0.577 RESID 436 (C): HA 3.430 3.430 4.673 -1.243 RESID 436 (C): C 176.770 176.770 176.174 0.596 RESID 436 (C): CA 57.016 57.016 56.355 0.661 RESID 436 (C): CB 31.698 31.698 28.112 3.586 RESID 436 (C): H 7.768 7.768 8.419 -0.651 RESID 437 (P): HA 3.858 3.858 4.165 -0.307 RESID 437 (P): C 173.608 173.608 176.530 -2.922 RESID 437 (P): CA 64.213 64.213 64.349 -0.136 RESID 437 (P): CB 32.449 32.449 31.540 0.910 RESID 438 (K): N 118.600 118.600 116.635 1.965 RESID 438 (K): HA 3.970 3.970 4.437 -0.467 RESID 438 (K): C 176.887 176.887 178.353 -1.466 RESID 438 (K): CA 57.687 57.687 57.857 -0.170 RESID 438 (K): CB 33.124 33.124 33.604 -0.480 RESID 438 (K): H 8.390 8.390 7.710 0.680 RESID 439 (C): N 118.950 118.950 114.449 4.501 RESID 439 (C): HA 4.746 4.746 4.591 0.155 RESID 439 (C): C 176.650 176.650 175.041 1.609 RESID 439 (C): CA 59.348 59.348 57.573 1.775 RESID 439 (C): CB 31.196 31.196 27.598 3.598 RESID 439 (C): H 8.357 8.357 7.955 0.402 RESID 440 (R): N 117.200 117.200 117.518 -0.318 RESID 440 (R): HA 3.968 3.968 4.177 -0.209 RESID 440 (R): C 175.253 175.253 175.778 -0.525 RESID 440 (R): CA 56.900 56.900 56.723 0.177 RESID 440 (R): CB 26.041 26.041 27.182 -1.141 RESID 440 (R): H 8.065 8.065 8.314 -0.249 RESID 441 (T): N 122.400 122.400 111.211 11.189 RESID 441 (T): HA 4.371 4.371 4.729 -0.358 RESID 441 (T): C 173.702 173.702 173.306 0.396 RESID 441 (T): CA 63.194 63.194 58.632 4.562 RESID 441 (T): CB 68.933 68.933 69.816 -0.883 RESID 441 (T): H 8.643 8.643 7.636 1.007 RESID 442 (P): HA 4.147 4.147 4.646 -0.499 RESID 442 (P): C 176.215 176.215 176.067 0.148 RESID 442 (P): CA 64.197 64.197 63.084 1.113 RESID 442 (P): CB 32.044 32.044 31.320 0.724 RESID 443 (T): N 122.932 122.932 121.395 1.537 RESID 443 (T): HA 4.665 4.665 4.694 -0.029 RESID 443 (T): C 172.133 172.133 173.317 -1.184 RESID 443 (T): CA 62.566 62.566 62.155 0.411 RESID 443 (T): CB 71.562 71.562 72.167 -0.605 RESID 443 (T): H 9.116 9.116 9.081 0.035 RESID 444 (E): N 126.390 126.390 126.708 -0.318 RESID 444 (E): HA 4.942 4.942 4.749 0.193 RESID 444 (E): C 175.292 175.292 175.373 -0.081 RESID 444 (E): CA 55.049 55.049 55.291 -0.242 RESID 444 (E): CB 31.861 31.861 32.773 -0.912 RESID 444 (E): H 8.720 8.720 8.738 -0.018 RESID 445 (R): N 123.505 123.505 126.208 -2.703 RESID 445 (R): HA 3.711 3.711 4.417 -0.706 RESID 445 (R): C 175.289 175.289 175.136 0.153 RESID 445 (R): CA 55.856 55.856 54.817 1.039 RESID 445 (R): CB 30.675 30.675 30.349 0.326 RESID 445 (R): H 8.157 8.157 8.766 -0.609 RESID 446 (D): N 126.800 126.800 125.713 1.087 RESID 446 (D): HA 4.641 4.641 4.531 0.110 RESID 446 (D): C 176.020 176.020 176.222 -0.202 RESID 446 (D): CA 52.952 52.952 53.889 -0.938 RESID 446 (D): CB 41.400 41.400 39.990 1.410 RESID 446 (D): H 8.476 8.476 8.667 -0.191 RESID 447 (G): N 111.262 111.262 110.840 0.422 RESID 447 (G): C 174.073 174.073 173.464 0.609 RESID 447 (G): CA 45.832 45.832 44.227 1.605 RESID 447 (G): H 8.056 8.056 8.126 -0.070 RESID 448 (G): N 108.655 108.655 109.048 -0.393 RESID 448 (G): C 174.020 174.020 173.562 0.458 RESID 448 (G): CA 45.267 45.267 44.386 0.881 RESID 448 (G): H 8.380 8.380 8.036 0.344 RESID 449 (C): N 120.628 120.628 118.975 1.653 RESID 449 (C): HA 3.997 3.997 4.369 -0.372 RESID 449 (C): C 174.855 174.855 175.985 -1.130 RESID 449 (C): CA 59.291 59.291 57.215 2.076 RESID 449 (C): CB 28.000 28.000 29.230 -1.230 RESID 449 (C): H 7.832 7.832 8.316 -0.484 RESID 450 (M): N 123.947 123.947 121.742 2.205 RESID 450 (M): HA 4.551 4.551 4.148 0.403 RESID 450 (M): C 174.658 174.658 173.941 0.717 RESID 450 (M): CA 54.970 54.970 54.110 0.860 RESID 450 (M): CB 34.100 34.100 29.938 4.162 RESID 450 (M): H 8.916 8.916 8.775 0.141 RESID 451 (H): N 120.490 120.490 116.032 4.458 RESID 451 (H): HA 3.679 3.679 4.106 -0.427 RESID 451 (H): C 172.443 172.443 173.663 -1.220 RESID 451 (H): CA 53.812 53.812 53.345 0.467 RESID 451 (H): CB 28.900 28.900 31.895 -2.995 RESID 451 (H): H 7.557 7.557 7.508 0.049 RESID 452 (M): N 128.800 128.800 122.938 5.862 RESID 452 (M): HA 4.320 4.320 4.430 -0.110 RESID 452 (M): C 175.479 175.479 173.956 1.523 RESID 452 (M): CA 52.589 52.589 53.575 -0.986 RESID 452 (M): CB 28.074 28.074 31.847 -3.773 RESID 452 (M): H 9.087 9.087 8.585 0.502 RESID 453 (V): N 122.200 122.200 122.891 -0.691 RESID 453 (V): HA 4.794 4.794 4.104 0.690 RESID 453 (V): C 175.476 175.476 175.099 0.377 RESID 453 (V): CA 61.380 61.380 61.571 -0.191 RESID 453 (V): CB 33.089 33.089 32.300 0.789 RESID 453 (V): H 8.016 8.016 8.328 -0.312 RESID 454 (C): N 130.353 130.353 129.386 0.967 RESID 454 (C): HA 4.595 4.595 4.628 -0.033 RESID 454 (C): C 177.833 177.833 174.851 2.982 RESID 454 (C): CA 61.571 61.571 58.555 3.016 RESID 454 (C): CB 32.045 32.045 25.890 6.155 RESID 454 (C): H 8.989 8.989 9.030 -0.041 RESID 455 (T): N 119.000 119.000 123.364 -4.364 RESID 455 (T): HA 4.393 4.393 4.343 0.050 RESID 455 (T): C 175.264 175.264 173.894 1.370 RESID 455 (T): CA 61.644 61.644 62.099 -0.455 RESID 455 (T): CB 69.400 69.400 68.080 1.320 RESID 455 (T): H 8.533 8.533 8.343 0.190 RESID 456 (R): N 128.900 128.900 126.995 1.905 RESID 456 (R): HA 4.225 4.225 4.591 -0.366 RESID 456 (R): C 177.782 177.782 175.137 2.645 RESID 456 (R): CA 56.950 56.950 54.724 2.226 RESID 456 (R): CB 30.050 30.050 34.004 -3.954 RESID 456 (R): H 9.036 9.036 7.810 1.226 RESID 457 (A): N 133.152 133.152 127.583 5.569 RESID 457 (A): HA 4.146 4.146 4.295 -0.149 RESID 457 (A): C 178.757 178.757 177.712 1.045 RESID 457 (A): CA 53.929 53.929 53.031 0.898 RESID 457 (A): CB 17.710 17.710 18.037 -0.327 RESID 457 (A): H 9.042 9.042 8.819 0.223 RESID 458 (G): N 111.200 111.200 111.118 0.082 RESID 458 (G): C 173.558 173.558 174.301 -0.743 RESID 458 (G): CA 45.436 45.436 44.734 0.702 RESID 458 (G): H 8.830 8.830 8.600 0.230 RESID 459 (C): N 123.040 123.040 120.455 2.585 RESID 459 (C): HA 4.622 4.622 5.048 -0.426 RESID 459 (C): C 176.591 176.591 175.205 1.386 RESID 459 (C): CA 60.499 60.499 59.008 1.491 RESID 459 (C): CB 30.174 30.174 29.068 1.106 RESID 459 (C): H 8.042 8.042 8.194 -0.152 RESID 460 (G): N 104.500 104.500 110.680 -6.180 RESID 460 (G): C 173.716 173.716 173.853 -0.137 RESID 460 (G): CA 46.008 46.008 45.481 0.527 RESID 460 (G): H 7.705 7.705 8.266 -0.561 RESID 461 (F): N 124.949 124.949 122.155 2.794 RESID 461 (F): HA 4.580 4.580 4.698 -0.118 RESID 461 (F): C 174.447 174.447 173.650 0.797 RESID 461 (F): CA 59.946 59.946 56.621 3.325 RESID 461 (F): CB 41.300 41.300 41.511 -0.211 RESID 461 (F): H 8.947 8.947 7.584 1.363 RESID 462 (E): N 125.272 125.272 126.702 -1.430 RESID 462 (E): HA 5.721 5.721 5.221 0.500 RESID 462 (E): C 176.067 176.067 175.089 0.978 RESID 462 (E): CA 54.624 54.624 54.073 0.551 RESID 462 (E): CB 31.255 31.255 32.164 -0.909 RESID 462 (E): H 7.799 7.799 7.838 -0.039 RESID 463 (W): N 121.524 121.524 119.451 2.073 RESID 463 (W): HA 5.506 5.506 5.426 0.080 RESID 463 (W): C 172.844 172.844 175.110 -2.266 RESID 463 (W): CA 53.771 53.771 54.138 -0.367 RESID 463 (W): CB 31.736 31.736 31.405 0.331 RESID 463 (W): H 9.300 9.300 8.744 0.556 RESID 464 (C): N 120.868 120.868 119.150 1.718 RESID 464 (C): HA 5.416 5.416 4.912 0.504 RESID 464 (C): C 177.213 177.213 176.711 0.502 RESID 464 (C): CA 57.776 57.776 60.358 -2.582 RESID 464 (C): CB 32.930 32.930 28.090 4.840 RESID 464 (C): H 8.752 8.752 8.681 0.071 RESID 465 (W): N 131.209 131.209 127.175 4.034 RESID 465 (W): HA 4.427 4.427 4.292 0.135 RESID 465 (W): C 176.051 176.051 176.105 -0.054 RESID 465 (W): CA 60.763 60.763 60.037 0.726 RESID 465 (W): CB 31.126 31.126 29.740 1.386 RESID 465 (W): H 9.809 9.809 8.085 1.724 RESID 466 (V): N 118.233 118.233 115.382 2.851 RESID 466 (V): HA 3.624 3.624 3.678 -0.054 RESID 466 (V): C 178.943 178.943 176.187 2.756 RESID 466 (V): CA 65.602 65.602 64.000 1.602 RESID 466 (V): CB 33.172 33.172 31.214 1.958 RESID 466 (V): H 8.627 8.627 8.062 0.565 RESID 467 (C): HA 3.431 3.431 4.822 -1.391 RESID 467 (C): CA 56.999 56.999 56.607 0.392 RESID 467 (C): CB 31.870 31.870 29.408 2.462 RESID 467 (C): H 7.820 7.820 7.643 0.177 RESID 468 (Q): HA 4.036 4.036 4.676 -0.640 RESID 468 (Q): CA 58.051 58.051 56.046 2.005 RESID 468 (Q): CB 26.476 26.476 29.404 -2.928 RESID 469 (T): HA 4.685 4.685 4.755 -0.070 RESID 469 (T): C 173.351 173.351 173.352 -0.001 RESID 469 (T): CA 59.176 59.176 60.304 -1.128 RESID 469 (T): CB 71.775 71.775 71.595 0.180 RESID 470 (E): N 120.940 120.940 121.857 -0.917 RESID 470 (E): HA 4.293 4.293 4.780 -0.487 RESID 470 (E): C 175.539 175.539 177.124 -1.585 RESID 470 (E): CA 57.015 57.015 55.435 1.580 RESID 470 (E): CB 29.965 29.965 31.099 -1.135 RESID 470 (E): H 8.912 8.912 8.767 0.145 RESID 471 (W): N 126.998 126.998 124.872 2.126 RESID 471 (W): HA 4.293 4.293 4.406 -0.113 RESID 471 (W): C 175.408 175.408 175.123 0.285 RESID 471 (W): CA 58.220 58.220 56.834 1.387 RESID 471 (W): CB 29.500 29.500 27.889 1.611 RESID 471 (W): H 8.350 8.350 8.530 -0.180 RESID 472 (T): N 117.480 117.480 115.283 2.197 RESID 472 (T): HA 4.444 4.444 4.502 -0.058 RESID 472 (T): CA 58.930 58.930 59.733 -0.803 RESID 472 (T): H 8.069 8.069 7.673 0.396 RESID 473 (R): HA 3.773 3.773 4.085 -0.312 RESID 473 (R): C 178.053 178.053 177.158 0.895 RESID 473 (R): CA 58.088 58.088 58.264 -0.176 RESID 473 (R): CB 29.426 29.426 30.136 -0.710 RESID 474 (D): N 119.900 119.900 119.703 0.197 RESID 474 (D): HA 4.215 4.215 4.602 -0.387 RESID 474 (D): C 178.197 178.197 177.171 1.026 RESID 474 (D): CA 56.802 56.802 56.493 0.309 RESID 474 (D): CB 40.182 40.182 41.003 -0.821 RESID 474 (D): H 7.718 7.718 8.041 -0.323 RESID 475 (C): N 121.000 121.000 118.638 2.362 RESID 475 (C): HA 3.367 3.367 4.555 -1.188 RESID 475 (C): CA 64.533 64.533 59.444 5.089 RESID 475 (C): CB 29.092 29.092 25.830 3.262 RESID 475 (C): H 6.953 6.953 7.746 -0.793 RESID 476 (M): HA 4.021 4.021 3.995 0.026 RESID 476 (M): CA 58.010 58.010 58.495 -0.485 RESID 476 (M): CB 32.550 32.550 32.953 -0.403 RESID 477 (G): N 111.938 111.938 102.087 9.851 RESID 477 (G): C 174.406 174.406 174.991 -0.585 RESID 477 (G): CA 45.616 45.616 44.486 1.129 RESID 477 (G): H 9.155 9.155 8.053 1.102 RESID 478 (A): N 121.900 121.900 126.242 -4.342 RESID 478 (A): HA 4.291 4.291 4.129 0.162 RESID 478 (A): C 178.196 178.196 177.614 0.582 RESID 478 (A): CA 53.440 53.440 54.755 -1.315 RESID 478 (A): CB 20.390 20.390 18.784 1.606 RESID 478 (A): H 7.347 7.347 7.578 -0.231 RESID 479 (H): N 115.200 115.200 110.252 4.948 RESID 479 (H): HA 4.903 4.903 4.783 0.120 RESID 479 (H): C 173.325 173.325 175.583 -2.258 RESID 479 (H): CA 54.526 54.526 55.120 -0.594 RESID 479 (H): CB 27.600 27.600 30.281 -2.681 RESID 479 (H): H 8.297 8.297 7.979 0.318 RESID 480 (W): N 121.780 121.780 120.365 1.415 RESID 480 (W): HA 4.295 4.295 4.423 -0.128 RESID 480 (W): C 175.568 175.568 175.497 0.071 RESID 480 (W): CA 58.358 58.358 58.178 0.180 RESID 480 (W): CB 29.550 29.550 30.058 -0.508 RESID 480 (W): H 8.081 8.081 7.798 0.283 RESID 481 (F): HA 4.845 4.845 4.772 0.073 RESID 481 (F): C 175.126 175.126 174.910 0.216 RESID 481 (F): CA 56.471 56.471 57.834 -1.363 RESID 481 (F): CB 41.006 41.006 39.527 1.479 N HA C CA CB H RESID 344 (Y): 0.541 -0.099 0.427 0.764 -0.455 -0.431 RESID 345 (V): -2.237 -0.533 2.111 1.658 -1.427 -1.043 RESID 346 (L): -1.903 -0.601 2.944 1.029 -1.296 -0.309 RESID 347 (Q): -0.414 -0.345 0.870 0.211 0.081 -0.371 RESID 348 (A): -5.198 -0.437 0.583 0.647 0.054 -0.435 RESID 349 (G): -0.750 ----- -0.250 0.413 ----- -0.466 RESID 350 (G): 1.822 ----- 0.637 -0.008 ----- 0.813 RESID 351 (V): 1.042 -0.213 -0.104 0.424 -0.084 -0.324 RESID 352 (L): 4.275 0.117 1.338 0.219 -2.810 -0.237 RESID 353 (C): 4.080 0.348 2.426 0.913 3.878 0.262 RESID 354 (P): ----- 0.251 1.396 -0.474 0.924 ----- RESID 355 (Q): 6.786 -0.056 0.294 1.010 -0.762 1.615 RESID 357 (G): ----- ----- -1.389 0.323 ----- ----- RESID 358 (C): 3.806 -0.168 -0.141 0.529 0.774 -0.006 RESID 359 (G): -4.910 ----- -0.925 -0.374 ----- -0.433 RESID 360 (M): 0.712 0.130 -1.484 -1.498 -0.886 0.696 RESID 361 (G): 3.547 ----- 0.960 1.299 ----- 0.303 RESID 362 (L): 1.470 -0.172 0.147 1.169 -1.393 0.157 RESID 363 (L): -1.786 0.008 0.444 0.343 -1.066 -0.259 RESID 364 (V): -7.185 0.441 0.214 -1.627 2.533 -0.431 RESID 365 (E): -1.497 0.235 -1.019 -0.169 0.140 0.898 RESID 366 (P): ----- 0.033 0.814 -0.305 0.179 ----- RESID 367 (D): -0.599 -0.189 -0.156 1.415 -0.220 0.289 RESID 368 (C): -3.974 0.266 -1.307 -0.727 0.573 -0.850 RESID 369 (R): ----- 0.109 -0.723 -0.578 1.383 ----- RESID 370 (K): 2.674 -0.531 0.000 1.531 -0.321 -0.250 RESID 371 (V): 0.922 0.164 -1.225 -0.963 1.038 0.180 RESID 372 (T): -2.348 0.173 0.432 -0.060 -1.351 -0.042 RESID 373 (C): 6.941 0.253 0.419 -0.809 3.749 -0.212 RESID 374 (Q): 2.431 -0.179 0.322 0.306 1.073 -0.857 RESID 375 (N): 1.638 0.069 -1.354 0.297 -0.329 0.552 RESID 376 (G): -0.773 ----- 1.455 0.747 ----- -0.855 RESID 377 (C): 10.564 -0.035 1.363 3.228 6.627 1.451 RESID 378 (G): 1.793 ----- 0.392 0.074 ----- 0.225 RESID 379 (Y): -1.208 -0.222 -0.374 2.320 -2.148 0.966 RESID 380 (V): -3.076 0.243 1.711 -0.133 -0.284 -0.553 RESID 381 (F): -0.377 0.398 -0.070 -0.170 1.945 2.051 RESID 382 (C): 0.342 0.718 1.416 -0.739 2.461 0.012 RESID 383 (R): 8.618 -0.152 -0.769 1.246 1.054 1.147 RESID 384 (N): 1.027 -0.094 1.110 1.837 -1.448 1.026 RESID 385 (C): 2.361 0.167 2.352 1.683 2.808 0.143 RESID 386 (L): 1.201 -0.513 -1.585 2.674 -2.855 -0.103 RESID 387 (Q): -3.213 0.304 -1.690 -1.212 1.899 0.655 RESID 388 (G): -1.873 ----- -0.263 0.729 ----- 0.291 RESID 389 (Y): 5.261 -0.533 -1.186 4.403 0.560 -0.249 RESID 390 (H): -5.381 -0.132 -0.031 -3.110 0.624 -3.042 RESID 391 (I): -2.205 -0.107 2.098 0.371 -0.840 0.014 RESID 392 (G): -1.874 ----- 0.323 0.651 ----- 0.183 RESID 393 (E): -0.846 -0.363 0.936 0.977 -0.623 0.024 RESID 394 (C): 3.718 -1.108 0.954 1.526 2.465 -0.136 RESID 395 (L): 2.517 -0.369 0.456 0.313 -0.856 0.157 RESID 396 (P): ----- -0.371 0.387 0.754 -0.909 ----- RESID 397 (E): 1.447 -0.128 -0.449 0.643 0.076 -0.293 RESID 398 (G): 0.173 ----- 0.723 0.746 ----- 0.281 RESID 399 (T): -1.937 -0.301 0.491 0.819 -1.575 -0.143 RESID 400 (G): 2.268 ----- 0.282 0.222 ----- 0.261 RESID 401 (A): 0.692 0.071 1.320 0.750 0.785 0.215 RESID 402 (S): -1.076 -0.108 -0.289 0.140 -0.281 0.037 RESID 403 (A): 0.089 -0.209 2.011 1.003 -1.332 0.135 RESID 404 (T): -2.071 ----- 0.585 0.564 -0.018 -0.132 RESID 405 (N): -1.681 ----- ----- ----- ----- -0.179 RESID 407 (C): ----- -0.209 0.581 0.029 -0.763 ----- RESID 408 (E): -0.686 ----- 1.049 0.659 0.138 -0.008 RESID 409 (Y): 1.645 -0.171 0.809 -0.353 -1.640 -0.294 RESID 410 (T): -3.861 -0.028 0.546 1.094 0.351 0.167 RESID 411 (V): 3.028 -0.202 0.222 1.010 -0.515 0.058 RESID 412 (D): 0.592 -0.094 ----- -0.522 -0.683 0.172 RESID 413 (P): ----- -0.130 1.247 1.263 -0.165 ----- RESID 414 (N): -1.359 0.067 0.158 -0.801 0.109 -0.027 RESID 415 (R): 2.609 -0.271 2.075 0.941 -0.165 -0.029 RESID 416 (A): 2.326 ----- 1.871 1.817 -1.449 -0.095 RESID 417 (A): -0.618 -0.337 1.262 1.085 -1.043 -0.091 RESID 418 (E): -4.839 -0.087 0.165 0.746 0.240 -0.596 RESID 419 (A): 0.011 -0.306 0.701 0.977 -0.984 -0.217 RESID 420 (R): -0.122 -0.102 2.007 0.922 -0.128 0.225 RESID 421 (W): 1.660 -0.227 0.963 1.086 -1.779 0.004 RESID 422 (D): -0.747 -0.167 -0.018 -1.048 -0.501 -0.586 RESID 423 (E): -1.056 -0.238 0.195 0.594 0.357 -0.775 RESID 424 (A): 0.755 -0.286 1.197 1.038 -0.442 0.461 RESID 425 (S): -1.095 -0.173 1.145 1.021 -0.595 -0.306 RESID 426 (N): -2.189 0.019 0.552 0.073 0.089 -0.003 RESID 427 (V): -4.550 -0.045 0.588 0.763 -0.834 -0.372 RESID 428 (T): -5.290 -0.022 0.140 -0.888 1.163 -0.135 RESID 429 (I): 1.336 -0.196 1.239 1.560 -0.975 -0.129 RESID 430 (K): 4.487 -0.168 0.764 0.615 -0.633 -0.017 RESID 431 (V): -1.436 0.107 ----- -0.131 1.243 -0.178 RESID 432 (S): ----- -0.052 -0.585 -0.389 -0.176 ----- RESID 433 (T): 2.322 1.107 -0.287 -1.301 1.978 0.361 RESID 434 (K): 0.452 -0.266 -1.265 1.708 3.990 -0.099 RESID 435 (P): ----- -0.493 -1.251 -1.324 -0.690 ----- RESID 436 (C): 0.577 -1.243 0.596 0.661 3.586 -0.651 RESID 437 (P): ----- -0.307 -2.922 -0.136 0.910 ----- RESID 438 (K): 1.965 -0.467 -1.466 -0.170 -0.480 0.680 RESID 439 (C): 4.501 0.155 1.609 1.775 3.598 0.402 RESID 440 (R): -0.318 -0.209 -0.525 0.177 -1.141 -0.249 RESID 441 (T): 11.189 -0.358 0.396 4.562 -0.883 1.007 RESID 442 (P): ----- -0.499 0.148 1.113 0.724 ----- RESID 443 (T): 1.537 -0.029 -1.184 0.411 -0.605 0.035 RESID 444 (E): -0.318 0.193 -0.081 -0.242 -0.912 -0.018 RESID 445 (R): -2.703 -0.706 0.153 1.039 0.326 -0.609 RESID 446 (D): 1.087 0.110 -0.202 -0.938 1.410 -0.191 RESID 447 (G): 0.422 ----- 0.609 1.605 ----- -0.070 RESID 448 (G): -0.393 ----- 0.458 0.881 ----- 0.344 RESID 449 (C): 1.653 -0.372 -1.130 2.076 -1.230 -0.484 RESID 450 (M): 2.205 0.403 0.717 0.860 4.162 0.141 RESID 451 (H): 4.458 -0.427 -1.220 0.467 -2.995 0.049 RESID 452 (M): 5.862 -0.110 1.523 -0.986 -3.773 0.502 RESID 453 (V): -0.691 0.690 0.377 -0.191 0.789 -0.312 RESID 454 (C): 0.967 -0.033 2.982 3.016 6.155 -0.041 RESID 455 (T): -4.364 0.050 1.370 -0.455 1.320 0.190 RESID 456 (R): 1.905 -0.366 2.645 2.226 -3.954 1.226 RESID 457 (A): 5.569 -0.149 1.045 0.898 -0.327 0.223 RESID 458 (G): 0.082 ----- -0.743 0.702 ----- 0.230 RESID 459 (C): 2.585 -0.426 1.386 1.491 1.106 -0.152 RESID 460 (G): -6.180 ----- -0.137 0.527 ----- -0.561 RESID 461 (F): 2.794 -0.118 0.797 3.325 -0.211 1.363 RESID 462 (E): -1.430 0.500 0.978 0.551 -0.909 -0.039 RESID 463 (W): 2.073 0.080 -2.266 -0.367 0.331 0.556 RESID 464 (C): 1.718 0.504 0.502 -2.582 4.840 0.071 RESID 465 (W): 4.034 0.135 -0.054 0.726 1.386 1.724 RESID 466 (V): 2.851 -0.054 2.756 1.602 1.958 0.565 RESID 467 (C): ----- -1.391 ----- 0.392 2.462 0.177 RESID 468 (Q): ----- -0.640 ----- 2.005 -2.928 ----- RESID 469 (T): ----- -0.070 -0.001 -1.128 0.180 ----- RESID 470 (E): -0.917 -0.487 -1.585 1.580 -1.135 0.145 RESID 471 (W): 2.126 -0.113 0.285 1.387 1.611 -0.180 RESID 472 (T): 2.197 -0.058 ----- -0.803 ----- 0.396 RESID 473 (R): ----- -0.312 0.895 -0.176 -0.710 ----- RESID 474 (D): 0.197 -0.387 1.026 0.309 -0.821 -0.323 RESID 475 (C): 2.362 -1.188 ----- 5.089 3.262 -0.793 RESID 476 (M): ----- 0.026 ----- -0.485 -0.403 ----- RESID 477 (G): 9.851 ----- -0.585 1.129 ----- 1.102 RESID 478 (A): -4.342 0.162 0.582 -1.315 1.606 -0.231 RESID 479 (H): 4.948 0.120 -2.258 -0.594 -2.681 0.318 RESID 480 (W): 1.415 -0.128 0.071 0.180 -0.508 0.283 RESID 481 (F): ----- 0.073 0.216 -1.363 1.479 ----- DATA CS_STAT_INFO N RMS: 3.324 ppm Count: 120 Average Difference: -0.652 +/- 3.274 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 146 Average Difference: 0.089 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 129 Average Difference: -0.344 +/- 1.107 ppm DATA CS_STAT_INFO CA RMS: 1.335 ppm Count: 136 Average Difference: -0.545 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.830 ppm Count: 119 Average Difference: -0.202 +/- 1.826 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 121 Average Difference: -0.054 +/- 0.614 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 121.595 -0.550 RESID 343 (E): HA 4.165 4.165 4.462 -0.297 RESID 343 (E): C 176.529 176.529 174.806 1.723 RESID 343 (E): CA 57.162 57.162 56.018 1.144 RESID 343 (E): CB 30.204 30.204 30.141 0.063 RESID 343 (E): H 8.293 8.293 8.144 0.149 RESID 344 (Y): N 121.000 121.000 123.920 -2.920 RESID 344 (Y): HA 4.538 4.538 4.605 -0.067 RESID 344 (Y): C 175.897 175.897 175.819 0.078 RESID 344 (Y): CA 58.179 58.179 57.980 0.199 RESID 344 (Y): CB 38.600 38.600 38.304 0.296 RESID 344 (Y): H 8.040 8.040 8.728 -0.688 RESID 345 (V): N 121.900 121.900 126.827 -4.927 RESID 345 (V): HA 3.939 3.939 4.368 -0.429 RESID 345 (V): C 176.143 176.143 174.969 1.174 RESID 345 (V): CA 62.867 62.867 62.443 0.424 RESID 345 (V): CB 32.799 32.799 31.455 1.344 RESID 345 (V): H 7.856 7.856 8.620 -0.764 RESID 346 (L): N 124.950 124.950 126.995 -2.045 RESID 346 (L): HA 4.243 4.243 4.959 -0.716 RESID 346 (L): C 177.747 177.747 175.397 2.350 RESID 346 (L): CA 55.500 55.500 53.364 2.136 RESID 346 (L): CB 42.252 42.252 43.302 -1.050 RESID 346 (L): H 8.127 8.127 8.202 -0.075 RESID 347 (Q): N 121.452 121.452 117.498 3.954 RESID 347 (Q): HA 4.286 4.286 4.666 -0.380 RESID 347 (Q): C 175.833 175.833 174.607 1.226 RESID 347 (Q): CA 55.988 55.988 55.455 0.533 RESID 347 (Q): CB 29.375 29.375 30.639 -1.264 RESID 347 (Q): H 8.270 8.270 8.383 -0.113 RESID 348 (A): N 124.466 124.466 124.206 0.260 RESID 348 (A): HA 4.321 4.321 4.619 -0.298 RESID 348 (A): C 177.929 177.929 177.317 0.612 RESID 348 (A): CA 52.703 52.703 51.671 1.032 RESID 348 (A): CB 19.002 19.002 19.180 -0.178 RESID 348 (A): H 8.227 8.227 8.527 -0.300 RESID 349 (G): N 108.193 108.193 108.804 -0.611 RESID 349 (G): C 174.269 174.269 173.468 0.801 RESID 349 (G): CA 45.227 45.227 45.362 -0.135 RESID 349 (G): H 8.298 8.298 8.508 -0.210 RESID 350 (G): N 108.073 108.073 110.505 -2.432 RESID 350 (G): C 172.979 172.979 172.623 0.356 RESID 350 (G): CA 44.935 44.935 45.177 -0.242 RESID 350 (G): H 8.156 8.156 7.775 0.381 RESID 351 (V): N 119.058 119.058 118.348 0.710 RESID 351 (V): HA 4.416 4.416 4.767 -0.351 RESID 351 (V): C 173.412 173.412 174.221 -0.809 RESID 351 (V): CA 60.663 60.663 59.554 1.109 RESID 351 (V): CB 34.866 34.866 35.374 -0.508 RESID 351 (V): H 8.541 8.541 8.995 -0.454 RESID 352 (L): N 125.800 125.800 121.650 4.150 RESID 352 (L): HA 4.765 4.765 4.684 0.081 RESID 352 (L): C 176.218 176.218 175.301 0.917 RESID 352 (L): CA 53.341 53.341 53.570 -0.229 RESID 352 (L): CB 42.706 42.706 45.219 -2.514 RESID 352 (L): H 8.151 8.151 8.337 -0.186 RESID 353 (C): N 126.825 126.825 123.245 3.580 RESID 353 (C): HA 4.107 4.107 4.152 -0.045 RESID 353 (C): C 176.655 176.655 175.231 1.424 RESID 353 (C): CA 57.731 57.731 56.759 0.972 RESID 353 (C): CB 31.865 31.865 27.104 4.761 RESID 353 (C): H 8.794 8.794 8.653 0.141 RESID 354 (P): HA 4.420 4.420 4.104 0.316 RESID 354 (P): C 177.512 177.512 175.676 1.836 RESID 354 (P): CA 62.992 62.992 63.848 -0.856 RESID 354 (P): CB 32.567 32.567 31.143 1.423 RESID 355 (Q): N 126.800 126.800 117.167 9.633 RESID 355 (Q): HA 4.275 4.275 4.704 -0.429 RESID 355 (Q): C 175.516 175.516 174.322 1.194 RESID 355 (Q): CA 54.793 54.793 52.154 2.639 RESID 355 (Q): CB 28.547 28.547 29.698 -1.151 RESID 355 (Q): H 9.033 9.033 7.400 1.633 RESID 357 (G): C 173.229 173.229 174.886 -1.657 RESID 357 (G): CA 45.254 45.254 45.164 0.090 RESID 358 (C): N 123.500 123.500 120.475 3.025 RESID 358 (C): HA 4.533 4.533 4.372 0.161 RESID 358 (C): C 176.157 176.157 176.280 -0.123 RESID 358 (C): CA 60.268 60.268 60.142 0.126 RESID 358 (C): CB 29.375 29.375 28.547 0.828 RESID 358 (C): H 7.720 7.720 7.391 0.329 RESID 359 (G): N 104.400 104.400 109.801 -5.401 RESID 359 (G): C 174.080 174.080 175.035 -0.955 RESID 359 (G): CA 46.064 46.064 46.067 -0.003 RESID 359 (G): H 7.756 7.756 8.156 -0.400 RESID 360 (M): N 121.300 121.300 120.561 0.739 RESID 360 (M): HA 4.343 4.343 4.379 -0.036 RESID 360 (M): C 175.641 175.641 176.725 -1.084 RESID 360 (M): CA 55.923 55.923 56.132 -0.209 RESID 360 (M): CB 33.091 33.091 33.688 -0.597 RESID 360 (M): H 8.229 8.229 7.638 0.591 RESID 361 (G): N 109.000 109.000 107.936 1.064 RESID 361 (G): C 173.774 173.774 173.207 0.567 RESID 361 (G): CA 45.838 45.838 44.539 1.299 RESID 361 (G): H 8.347 8.347 8.073 0.274 RESID 362 (L): N 126.725 126.725 126.586 0.139 RESID 362 (L): HA 4.675 4.675 4.732 -0.057 RESID 362 (L): C 175.865 175.865 175.779 0.086 RESID 362 (L): CA 54.190 54.190 53.155 1.035 RESID 362 (L): CB 44.050 44.050 42.300 1.750 RESID 362 (L): H 8.935 8.935 8.843 0.092 RESID 363 (L): N 123.742 123.742 127.064 -3.322 RESID 363 (L): HA 4.677 4.677 4.600 0.077 RESID 363 (L): C 176.162 176.162 175.295 0.867 RESID 363 (L): CA 54.342 54.342 53.946 0.396 RESID 363 (L): CB 42.210 42.210 42.951 -0.741 RESID 363 (L): H 8.481 8.481 8.676 -0.195 RESID 364 (V): N 120.980 120.980 128.123 -7.143 RESID 364 (V): HA 4.397 4.397 4.040 0.357 RESID 364 (V): C 175.592 175.592 175.060 0.532 RESID 364 (V): CA 60.460 60.460 61.365 -0.905 RESID 364 (V): CB 34.125 34.125 31.826 2.299 RESID 364 (V): H 8.155 8.155 8.434 -0.279 RESID 365 (E): N 126.950 126.950 128.370 -1.420 RESID 365 (E): HA 4.610 4.610 4.658 -0.048 RESID 365 (E): C 175.427 175.427 175.907 -0.480 RESID 365 (E): CA 54.551 54.551 53.653 0.898 RESID 365 (E): CB 29.780 29.780 28.696 1.084 RESID 365 (E): H 8.900 8.900 7.836 1.064 RESID 366 (P): HA 4.262 4.262 4.304 -0.042 RESID 366 (P): C 177.013 177.013 176.488 0.525 RESID 366 (P): CA 64.463 64.463 64.420 0.043 RESID 366 (P): CB 32.048 32.048 31.790 0.258 RESID 367 (D): N 115.459 115.459 116.434 -0.975 RESID 367 (D): HA 4.495 4.495 4.701 -0.206 RESID 367 (D): C 175.123 175.123 175.849 -0.726 RESID 367 (D): CA 54.503 54.503 53.664 0.839 RESID 367 (D): CB 40.123 40.123 40.882 -0.759 RESID 367 (D): H 8.439 8.439 8.282 0.157 RESID 368 (C): N 118.700 118.700 122.408 -3.708 RESID 368 (C): HA 4.570 4.570 4.235 0.335 RESID 368 (C): C 173.806 173.806 175.154 -1.348 RESID 368 (C): CA 58.581 58.581 60.332 -1.751 RESID 368 (C): CB 28.450 28.450 27.929 0.521 RESID 368 (C): H 7.515 7.515 7.850 -0.335 RESID 369 (R): HA 4.265 4.265 4.249 0.016 RESID 369 (R): C 174.908 174.908 175.869 -0.961 RESID 369 (R): CA 57.669 57.669 57.179 0.490 RESID 369 (R): CB 32.274 32.274 30.266 2.008 RESID 370 (K): N 121.022 121.022 118.637 2.385 RESID 370 (K): HA 4.170 4.170 4.827 -0.657 RESID 370 (K): C 174.868 174.868 174.789 0.079 RESID 370 (K): CA 56.554 56.554 55.371 1.183 RESID 370 (K): CB 33.140 33.140 35.250 -2.110 RESID 370 (K): H 7.740 7.740 7.540 0.200 RESID 371 (V): N 128.362 128.362 123.755 4.607 RESID 371 (V): HA 4.133 4.133 4.093 0.040 RESID 371 (V): C 173.402 173.402 174.282 -0.880 RESID 371 (V): CA 60.777 60.777 61.164 -0.387 RESID 371 (V): CB 33.000 33.000 32.432 0.568 RESID 371 (V): H 8.647 8.647 8.385 0.262 RESID 372 (T): N 119.667 119.667 123.150 -3.483 RESID 372 (T): HA 5.032 5.032 4.918 0.114 RESID 372 (T): C 174.339 174.339 174.380 -0.041 RESID 372 (T): CA 60.881 60.881 61.569 -0.688 RESID 372 (T): CB 70.471 70.471 71.533 -1.062 RESID 372 (T): H 8.087 8.087 8.084 0.003 RESID 373 (C): N 132.554 132.554 127.590 4.964 RESID 373 (C): HA 4.802 4.802 4.647 0.155 RESID 373 (C): C 176.791 176.791 176.161 0.630 RESID 373 (C): CA 58.504 58.504 58.038 0.466 RESID 373 (C): CB 28.311 28.311 24.644 3.667 RESID 373 (C): H 9.322 9.322 9.148 0.174 RESID 374 (Q): N 125.890 125.890 122.180 3.710 RESID 374 (Q): HA 4.000 4.000 4.124 -0.124 RESID 374 (Q): C 176.827 176.827 176.604 0.223 RESID 374 (Q): CA 58.300 58.300 58.044 0.256 RESID 374 (Q): CB 29.664 29.664 28.225 1.439 RESID 374 (Q): H 7.856 7.856 8.365 -0.509 RESID 375 (N): N 115.342 115.342 116.925 -1.583 RESID 375 (N): HA 4.887 4.887 4.772 0.115 RESID 375 (N): C 174.049 174.049 175.203 -1.154 RESID 375 (N): CA 53.047 53.047 53.052 -0.005 RESID 375 (N): CB 38.916 38.916 39.138 -0.222 RESID 375 (N): H 8.913 8.913 8.190 0.723 RESID 376 (G): N 109.098 109.098 106.624 2.474 RESID 376 (G): C 174.110 174.110 174.069 0.041 RESID 376 (G): CA 46.386 46.386 45.592 0.795 RESID 376 (G): H 7.162 7.162 8.234 -1.072 RESID 377 (C): N 132.546 132.546 119.543 13.003 RESID 377 (C): HA 4.764 4.764 4.939 -0.175 RESID 377 (C): C 177.355 177.355 174.065 3.290 RESID 377 (C): CA 59.988 59.988 57.426 2.562 RESID 377 (C): CB 32.365 32.365 29.588 2.777 RESID 377 (C): H 9.800 9.800 8.103 1.697 RESID 378 (G): N 113.851 113.851 107.487 6.364 RESID 378 (G): C 173.404 173.404 172.718 0.686 RESID 378 (G): CA 45.863 45.863 45.686 0.177 RESID 378 (G): H 8.820 8.820 8.305 0.515 RESID 379 (Y): N 125.532 125.532 123.688 1.844 RESID 379 (Y): HA 4.478 4.478 4.813 -0.335 RESID 379 (Y): C 173.661 173.661 173.592 0.069 RESID 379 (Y): CA 59.180 59.180 57.682 1.498 RESID 379 (Y): CB 40.108 40.108 41.678 -1.570 RESID 379 (Y): H 9.054 9.054 8.192 0.862 RESID 380 (V): N 124.461 124.461 121.404 3.057 RESID 380 (V): HA 4.818 4.818 4.844 -0.026 RESID 380 (V): C 175.876 175.876 174.157 1.719 RESID 380 (V): CA 60.797 60.797 60.006 0.791 RESID 380 (V): CB 32.610 32.610 32.881 -0.271 RESID 380 (V): H 7.238 7.238 7.744 -0.506 RESID 381 (F): N 124.588 124.588 122.913 1.675 RESID 381 (F): HA 5.273 5.273 4.958 0.315 RESID 381 (F): C 173.242 173.242 174.143 -0.901 RESID 381 (F): CA 55.210 55.210 55.106 0.104 RESID 381 (F): CB 42.090 42.090 40.391 1.699 RESID 381 (F): H 9.424 9.424 7.398 2.026 RESID 382 (C): N 120.221 120.221 120.775 -0.554 RESID 382 (C): HA 4.902 4.902 4.475 0.427 RESID 382 (C): C 177.165 177.165 175.866 1.299 RESID 382 (C): CA 57.691 57.691 58.389 -0.698 RESID 382 (C): CB 32.475 32.475 29.776 2.699 RESID 382 (C): H 8.673 8.673 8.715 -0.042 RESID 383 (R): N 129.347 129.347 122.595 6.752 RESID 383 (R): HA 4.021 4.021 4.177 -0.156 RESID 383 (R): C 175.012 175.012 175.995 -0.983 RESID 383 (R): CA 58.686 58.686 57.802 0.884 RESID 383 (R): CB 30.900 30.900 29.835 1.065 RESID 383 (R): H 9.534 9.534 8.597 0.937 RESID 384 (N): N 117.772 117.772 117.894 -0.122 RESID 384 (N): HA 4.708 4.708 4.689 0.019 RESID 384 (N): C 175.656 175.656 174.834 0.822 RESID 384 (N): CA 55.778 55.778 54.273 1.505 RESID 384 (N): CB 39.475 39.475 39.541 -0.066 RESID 384 (N): H 8.840 8.840 8.108 0.732 RESID 385 (C): N 115.876 115.876 114.380 1.496 RESID 385 (C): HA 5.028 5.028 5.015 0.013 RESID 385 (C): C 175.703 175.703 173.634 2.069 RESID 385 (C): CA 58.112 58.112 57.123 0.989 RESID 385 (C): CB 32.359 32.359 30.474 1.885 RESID 385 (C): H 7.868 7.868 7.709 0.159 RESID 386 (L): N 120.082 120.082 119.116 0.966 RESID 386 (L): HA 4.313 4.313 4.763 -0.450 RESID 386 (L): C 175.722 175.722 177.000 -1.278 RESID 386 (L): CA 57.009 57.009 54.337 2.672 RESID 386 (L): CB 38.412 38.412 41.009 -2.597 RESID 386 (L): H 8.514 8.514 8.343 0.171 RESID 387 (Q): N 117.579 117.579 119.617 -2.038 RESID 387 (Q): HA 4.776 4.776 4.383 0.393 RESID 387 (Q): C 175.299 175.299 176.725 -1.426 RESID 387 (Q): CA 54.017 54.017 56.262 -2.245 RESID 387 (Q): CB 30.307 30.307 29.012 1.295 RESID 387 (Q): H 8.248 8.248 7.668 0.580 RESID 388 (G): N 106.107 106.107 108.037 -1.930 RESID 388 (G): C 173.693 173.693 173.699 -0.006 RESID 388 (G): CA 46.180 46.180 45.239 0.942 RESID 388 (G): H 8.695 8.695 8.252 0.443 RESID 389 (Y): N 122.514 122.514 116.934 5.580 RESID 389 (Y): HA 3.658 3.658 4.202 -0.544 RESID 389 (Y): C 172.860 172.860 174.148 -1.288 RESID 389 (Y): CA 62.987 62.987 57.836 5.152 RESID 389 (Y): CB 38.052 38.052 36.907 1.145 RESID 389 (Y): H 7.923 7.923 8.286 -0.363 RESID 390 (H): N 120.080 120.080 124.406 -4.326 RESID 390 (H): HA 4.708 4.708 4.792 -0.084 RESID 390 (H): C 173.235 173.235 173.826 -0.591 RESID 390 (H): CA 51.431 51.431 53.893 -2.462 RESID 390 (H): CB 31.900 31.900 31.606 0.294 RESID 390 (H): H 5.291 5.291 7.786 -2.495 RESID 391 (I): N 117.810 117.810 117.352 0.458 RESID 391 (I): HA 4.116 4.116 4.203 -0.087 RESID 391 (I): C 178.208 178.208 176.620 1.588 RESID 391 (I): CA 60.877 60.877 60.990 -0.113 RESID 391 (I): CB 39.034 39.034 38.165 0.869 RESID 391 (I): H 8.418 8.418 8.397 0.021 RESID 392 (G): N 112.387 112.387 112.857 -0.470 RESID 392 (G): C 173.565 173.565 173.784 -0.219 RESID 392 (G): CA 45.258 45.258 44.738 0.520 RESID 392 (G): H 8.654 8.654 8.479 0.175 RESID 393 (E): N 119.098 119.098 119.831 -0.733 RESID 393 (E): HA 4.289 4.289 4.727 -0.438 RESID 393 (E): C 176.899 176.899 175.761 1.138 RESID 393 (E): CA 56.433 56.433 54.702 1.731 RESID 393 (E): CB 30.470 30.470 32.441 -1.971 RESID 393 (E): H 8.391 8.391 8.304 0.087 RESID 394 (C): N 122.845 122.845 120.488 2.357 RESID 394 (C): HA 3.766 3.766 4.739 -0.973 RESID 394 (C): C 175.461 175.461 174.819 0.642 RESID 394 (C): CA 59.835 59.835 59.393 0.442 RESID 394 (C): CB 30.761 30.761 26.462 4.298 RESID 394 (C): H 8.474 8.474 8.702 -0.228 RESID 395 (L): N 124.403 124.403 122.267 2.136 RESID 395 (L): HA 4.504 4.504 5.086 -0.582 RESID 395 (L): C 175.259 175.259 174.447 0.812 RESID 395 (L): CA 52.835 52.835 52.677 0.158 RESID 395 (L): CB 41.436 41.436 41.966 -0.530 RESID 395 (L): H 8.418 8.418 8.157 0.261 RESID 396 (P): HA 4.370 4.370 4.693 -0.323 RESID 396 (P): C 177.006 177.006 175.935 1.071 RESID 396 (P): CA 63.096 63.096 62.565 0.531 RESID 396 (P): CB 32.072 32.072 32.915 -0.843 RESID 397 (E): N 121.574 121.574 118.914 2.660 RESID 397 (E): HA 4.225 4.225 4.540 -0.315 RESID 397 (E): C 177.202 177.202 175.404 1.798 RESID 397 (E): CA 57.034 57.034 56.471 0.563 RESID 397 (E): CB 30.263 30.263 30.529 -0.266 RESID 397 (E): H 8.568 8.568 8.560 0.008 RESID 398 (G): N 110.495 110.495 113.369 -2.874 RESID 398 (G): C 174.579 174.579 173.314 1.265 RESID 398 (G): CA 45.462 45.462 45.026 0.436 RESID 398 (G): H 8.515 8.515 8.476 0.039 RESID 399 (T): N 113.234 113.234 114.469 -1.235 RESID 399 (T): HA 4.398 4.398 5.213 -0.815 RESID 399 (T): C 175.333 175.333 174.451 0.882 RESID 399 (T): CA 62.233 62.233 60.861 1.372 RESID 399 (T): CB 69.833 69.833 71.775 -1.942 RESID 399 (T): H 8.090 8.090 9.453 -1.363 RESID 400 (G): N 111.479 111.479 108.154 3.325 RESID 400 (G): C 174.048 174.048 172.708 1.340 RESID 400 (G): CA 45.439 45.439 44.770 0.669 RESID 400 (G): H 8.524 8.524 9.066 -0.542 RESID 401 (A): N 123.919 123.919 125.046 -1.127 RESID 401 (A): HA 4.251 4.251 5.253 -1.002 RESID 401 (A): C 177.942 177.942 176.688 1.254 RESID 401 (A): CA 52.730 52.730 51.711 1.019 RESID 401 (A): CB 19.142 19.142 21.490 -2.348 RESID 401 (A): H 8.179 8.179 9.147 -0.968 RESID 402 (S): N 114.904 114.904 116.170 -1.266 RESID 402 (S): HA 4.448 4.448 5.128 -0.680 RESID 402 (S): C 174.426 174.426 173.233 1.193 RESID 402 (S): CA 58.289 58.289 58.112 0.177 RESID 402 (S): CB 63.772 63.772 64.612 -0.840 RESID 402 (S): H 8.305 8.305 9.176 -0.871 RESID 403 (A): N 125.965 125.965 127.030 -1.065 RESID 403 (A): HA 4.399 4.399 4.669 -0.270 RESID 403 (A): C 177.984 177.984 175.628 2.356 RESID 403 (A): CA 52.655 52.655 51.609 1.046 RESID 403 (A): CB 19.138 19.138 20.517 -1.379 RESID 403 (A): H 8.345 8.345 8.186 0.159 RESID 404 (T): N 112.790 112.790 115.620 -2.830 RESID 404 (T): C 174.420 174.420 173.408 1.012 RESID 404 (T): CA 61.988 61.988 62.313 -0.325 RESID 404 (T): CB 69.688 69.688 69.782 -0.094 RESID 404 (T): H 8.118 8.118 8.181 -0.063 RESID 405 (N): N 121.050 121.050 123.347 -2.297 RESID 405 (N): H 8.396 8.396 8.580 -0.184 RESID 407 (C): HA 4.578 4.578 5.021 -0.443 RESID 407 (C): C 174.489 174.489 173.895 0.594 RESID 407 (C): CA 58.713 58.713 58.065 0.648 RESID 407 (C): CB 28.102 28.102 30.797 -2.695 RESID 408 (E): N 123.021 123.021 121.286 1.735 RESID 408 (E): C 175.954 175.954 174.543 1.411 RESID 408 (E): CA 56.802 56.802 55.748 1.054 RESID 408 (E): CB 30.328 30.328 31.821 -1.493 RESID 408 (E): H 8.415 8.415 9.070 -0.655 RESID 409 (Y): N 121.015 121.015 118.051 2.964 RESID 409 (Y): HA 4.654 4.654 4.860 -0.206 RESID 409 (Y): C 175.613 175.613 173.752 1.861 RESID 409 (Y): CA 57.669 57.669 56.984 0.685 RESID 409 (Y): CB 38.825 38.825 40.009 -1.184 RESID 409 (Y): H 8.135 8.135 8.004 0.131 RESID 410 (T): N 116.975 116.975 115.464 1.511 RESID 410 (T): HA 4.306 4.306 4.606 -0.300 RESID 410 (T): C 173.846 173.846 174.043 -0.197 RESID 410 (T): CA 61.730 61.730 61.337 0.393 RESID 410 (T): CB 69.914 69.914 70.205 -0.291 RESID 410 (T): H 8.060 8.060 8.223 -0.163 RESID 411 (V): N 122.900 122.900 122.320 0.580 RESID 411 (V): HA 4.053 4.053 4.280 -0.227 RESID 411 (V): C 175.275 175.275 175.329 -0.054 RESID 411 (V): CA 61.853 61.853 61.773 0.080 RESID 411 (V): CB 32.976 32.976 33.175 -0.199 RESID 411 (V): H 8.089 8.089 8.379 -0.290 RESID 412 (D): N 125.924 125.924 128.575 -2.651 RESID 412 (D): HA 4.850 4.850 4.865 -0.015 RESID 412 (D): CA 51.578 51.578 52.208 -0.630 RESID 412 (D): CB 41.538 41.538 41.556 -0.018 RESID 412 (D): H 8.397 8.397 8.513 -0.116 RESID 413 (P): HA 4.386 4.386 4.509 -0.123 RESID 413 (P): C 177.352 177.352 176.057 1.295 RESID 413 (P): CA 63.910 63.910 62.620 1.290 RESID 413 (P): CB 32.268 32.268 32.454 -0.186 RESID 414 (N): N 117.035 117.035 121.499 -4.464 RESID 414 (N): HA 4.677 4.677 4.907 -0.230 RESID 414 (N): C 175.532 175.532 174.607 0.925 RESID 414 (N): CA 53.824 53.824 53.154 0.670 RESID 414 (N): CB 38.728 38.728 40.580 -1.852 RESID 414 (N): H 8.496 8.496 8.644 -0.148 RESID 415 (R): N 121.000 121.000 122.996 -1.996 RESID 415 (R): HA 4.244 4.244 4.417 -0.173 RESID 415 (R): C 176.243 176.243 174.288 1.955 RESID 415 (R): CA 56.404 56.404 56.414 -0.010 RESID 415 (R): CB 30.637 30.637 30.715 -0.078 RESID 415 (R): H 7.804 7.804 8.527 -0.723 RESID 416 (A): N 124.880 124.880 128.037 -3.157 RESID 416 (A): C 177.831 177.831 175.948 1.883 RESID 416 (A): CA 52.957 52.957 52.208 0.750 RESID 416 (A): CB 19.059 19.059 20.652 -1.593 RESID 416 (A): H 8.189 8.189 8.457 -0.268 RESID 417 (A): N 122.614 122.614 125.472 -2.858 RESID 417 (A): HA 4.247 4.247 4.543 -0.296 RESID 417 (A): C 178.024 178.024 176.834 1.190 RESID 417 (A): CA 52.789 52.789 52.198 0.591 RESID 417 (A): CB 19.042 19.042 19.512 -0.470 RESID 417 (A): H 8.169 8.169 8.254 -0.085 RESID 418 (E): N 119.500 119.500 121.333 -1.833 RESID 418 (E): HA 4.189 4.189 4.793 -0.604 RESID 418 (E): C 176.266 176.266 175.952 0.314 RESID 418 (E): CA 56.576 56.576 55.910 0.666 RESID 418 (E): CB 30.307 30.307 31.340 -1.033 RESID 418 (E): H 8.184 8.184 8.659 -0.475 RESID 419 (A): N 124.643 124.643 124.318 0.325 RESID 419 (A): HA 4.250 4.250 5.039 -0.789 RESID 419 (A): C 177.488 177.488 176.031 1.457 RESID 419 (A): CA 52.509 52.509 51.718 0.791 RESID 419 (A): CB 19.161 19.161 21.694 -2.533 RESID 419 (A): H 8.135 8.135 8.446 -0.311 RESID 420 (R): N 120.003 120.003 122.289 -2.286 RESID 420 (R): HA 4.293 4.293 4.330 -0.037 RESID 420 (R): C 176.297 176.297 174.283 2.014 RESID 420 (R): CA 55.933 55.933 55.849 0.084 RESID 420 (R): CB 30.850 30.850 31.722 -0.872 RESID 420 (R): H 8.135 8.135 8.852 -0.717 RESID 421 (W): N 122.280 122.280 123.363 -1.083 RESID 421 (W): HA 4.663 4.663 5.017 -0.354 RESID 421 (W): C 175.856 175.856 175.048 0.808 RESID 421 (W): CA 57.404 57.404 57.011 0.393 RESID 421 (W): CB 29.437 29.437 30.474 -1.037 RESID 421 (W): H 8.159 8.159 7.863 0.296 RESID 422 (D): N 121.980 121.980 120.635 1.345 RESID 422 (D): HA 4.495 4.495 4.586 -0.091 RESID 422 (D): C 176.184 176.184 176.105 0.079 RESID 422 (D): CA 53.899 53.899 54.035 -0.136 RESID 422 (D): CB 40.948 40.948 42.364 -1.417 RESID 422 (D): H 8.135 8.135 8.160 -0.025 RESID 423 (E): N 121.990 121.990 124.103 -2.113 RESID 423 (E): HA 4.090 4.090 4.390 -0.300 RESID 423 (E): C 176.720 176.720 176.695 0.025 RESID 423 (E): CA 57.169 57.169 56.692 0.477 RESID 423 (E): CB 30.156 30.156 29.954 0.202 RESID 423 (E): H 8.153 8.153 8.845 -0.692 RESID 424 (A): N 123.900 123.900 122.812 1.088 RESID 424 (A): HA 4.280 4.280 4.041 0.239 RESID 424 (A): C 178.095 178.095 176.230 1.865 RESID 424 (A): CA 53.017 53.017 52.273 0.744 RESID 424 (A): CB 19.086 19.086 17.559 1.527 RESID 424 (A): H 8.243 8.243 8.260 -0.017 RESID 425 (S): N 113.881 113.881 115.153 -1.272 RESID 425 (S): HA 4.387 4.387 4.290 0.097 RESID 425 (S): C 174.338 174.338 174.373 -0.035 RESID 425 (S): CA 58.546 58.546 58.983 -0.437 RESID 425 (S): CB 63.784 63.784 63.424 0.360 RESID 425 (S): H 8.063 8.063 8.175 -0.112 RESID 426 (N): N 121.032 121.032 122.158 -1.126 RESID 426 (N): HA 4.706 4.706 4.914 -0.208 RESID 426 (N): C 175.046 175.046 173.337 1.709 RESID 426 (N): CA 53.445 53.445 52.672 0.773 RESID 426 (N): CB 38.847 38.847 39.676 -0.829 RESID 426 (N): H 8.391 8.391 8.406 -0.015 RESID 427 (V): N 119.463 119.463 117.479 1.984 RESID 427 (V): HA 4.193 4.193 4.670 -0.477 RESID 427 (V): C 176.213 176.213 174.608 1.605 RESID 427 (V): CA 62.449 62.449 61.328 1.121 RESID 427 (V): CB 32.865 32.865 34.305 -1.440 RESID 427 (V): H 7.954 7.954 8.396 -0.442 RESID 428 (T): N 118.226 118.226 116.484 1.742 RESID 428 (T): HA 4.353 4.353 4.792 -0.439 RESID 428 (T): C 174.361 174.361 173.467 0.894 RESID 428 (T): CA 62.065 62.065 61.790 0.275 RESID 428 (T): CB 69.729 69.729 69.414 0.315 RESID 428 (T): H 8.225 8.225 8.155 0.070 RESID 429 (I): N 123.910 123.910 121.658 2.252 RESID 429 (I): HA 4.188 4.188 4.766 -0.578 RESID 429 (I): C 175.774 175.774 174.784 0.990 RESID 429 (I): CA 60.819 60.819 59.876 0.943 RESID 429 (I): CB 38.719 38.719 40.084 -1.365 RESID 429 (I): H 8.148 8.148 8.286 -0.138 RESID 430 (K): N 126.453 126.453 121.156 5.297 RESID 430 (K): HA 4.434 4.434 4.502 -0.068 RESID 430 (K): C 176.241 176.241 175.028 1.213 RESID 430 (K): CA 55.937 55.937 55.193 0.744 RESID 430 (K): CB 33.164 33.164 35.224 -2.059 RESID 430 (K): H 8.406 8.406 8.235 0.171 RESID 431 (V): N 122.496 122.496 124.259 -1.763 RESID 431 (V): HA 4.280 4.280 4.082 0.198 RESID 431 (V): CA 62.303 62.303 63.129 -0.826 RESID 431 (V): CB 33.132 33.132 32.178 0.954 RESID 431 (V): H 8.312 8.312 8.506 -0.194 RESID 432 (S): HA 4.486 4.486 4.603 -0.117 RESID 432 (S): C 173.834 173.834 174.270 -0.436 RESID 432 (S): CA 58.650 58.650 58.301 0.349 RESID 432 (S): CB 64.152 64.152 63.505 0.647 RESID 433 (T): N 114.706 114.706 112.731 1.975 RESID 433 (T): HA 5.446 5.446 4.641 0.805 RESID 433 (T): C 173.979 173.979 173.445 0.534 RESID 433 (T): CA 60.412 60.412 60.071 0.341 RESID 433 (T): CB 71.896 71.896 70.854 1.042 RESID 433 (T): H 7.833 7.833 7.352 0.481 RESID 434 (K): N 122.492 122.492 121.402 1.090 RESID 434 (K): HA 4.709 4.709 4.790 -0.081 RESID 434 (K): C 173.589 173.589 174.496 -0.907 RESID 434 (K): CA 54.375 54.375 52.437 1.938 RESID 434 (K): CB 36.925 36.925 34.401 2.524 RESID 434 (K): H 8.937 8.937 8.608 0.329 RESID 435 (P): HA 4.267 4.267 4.482 -0.215 RESID 435 (P): C 175.238 175.238 176.528 -1.290 RESID 435 (P): CA 60.923 60.923 62.229 -1.306 RESID 435 (P): CB 31.086 31.086 31.384 -0.298 RESID 436 (C): N 125.422 125.422 124.981 0.441 RESID 436 (C): HA 3.430 3.430 4.125 -0.695 RESID 436 (C): C 176.770 176.770 175.368 1.402 RESID 436 (C): CA 57.016 57.016 56.991 0.025 RESID 436 (C): CB 31.698 31.698 27.936 3.762 RESID 436 (C): H 7.768 7.768 8.459 -0.691 RESID 437 (P): HA 3.858 3.858 4.211 -0.353 RESID 437 (P): C 173.608 173.608 176.085 -2.477 RESID 437 (P): CA 64.213 64.213 63.810 0.403 RESID 437 (P): CB 32.449 32.449 31.340 1.109 RESID 438 (K): N 118.600 118.600 117.854 0.746 RESID 438 (K): HA 3.970 3.970 4.182 -0.212 RESID 438 (K): C 176.887 176.887 177.388 -0.501 RESID 438 (K): CA 57.687 57.687 57.466 0.221 RESID 438 (K): CB 33.124 33.124 33.349 -0.225 RESID 438 (K): H 8.390 8.390 7.593 0.797 RESID 439 (C): N 118.950 118.950 116.112 2.838 RESID 439 (C): HA 4.746 4.746 4.791 -0.045 RESID 439 (C): C 176.650 176.650 174.869 1.781 RESID 439 (C): CA 59.348 59.348 57.308 2.040 RESID 439 (C): CB 31.196 31.196 28.588 2.607 RESID 439 (C): H 8.357 8.357 7.656 0.701 RESID 440 (R): N 117.200 117.200 117.071 0.129 RESID 440 (R): HA 3.968 3.968 4.139 -0.171 RESID 440 (R): C 175.253 175.253 175.554 -0.301 RESID 440 (R): CA 56.900 56.900 56.839 0.061 RESID 440 (R): CB 26.041 26.041 27.397 -1.356 RESID 440 (R): H 8.065 8.065 8.215 -0.150 RESID 441 (T): N 122.400 122.400 112.173 10.227 RESID 441 (T): HA 4.371 4.371 4.676 -0.305 RESID 441 (T): C 173.702 173.702 173.296 0.406 RESID 441 (T): CA 63.194 63.194 58.952 4.242 RESID 441 (T): CB 68.933 68.933 69.441 -0.508 RESID 441 (T): H 8.643 8.643 7.567 1.076 RESID 442 (P): HA 4.147 4.147 4.411 -0.264 RESID 442 (P): C 176.215 176.215 175.833 0.382 RESID 442 (P): CA 64.197 64.197 62.923 1.274 RESID 442 (P): CB 32.044 32.044 30.602 1.442 RESID 443 (T): N 122.932 122.932 121.997 0.935 RESID 443 (T): HA 4.665 4.665 4.496 0.169 RESID 443 (T): C 172.133 172.133 174.425 -2.292 RESID 443 (T): CA 62.566 62.566 62.581 -0.015 RESID 443 (T): CB 71.562 71.562 70.151 1.411 RESID 443 (T): H 9.116 9.116 8.400 0.716 RESID 444 (E): N 126.390 126.390 126.561 -0.171 RESID 444 (E): HA 4.942 4.942 4.513 0.429 RESID 444 (E): C 175.292 175.292 176.378 -1.086 RESID 444 (E): CA 55.049 55.049 56.329 -1.280 RESID 444 (E): CB 31.861 31.861 30.814 1.047 RESID 444 (E): H 8.720 8.720 8.867 -0.147 RESID 445 (R): N 123.505 123.505 125.912 -2.407 RESID 445 (R): HA 3.711 3.711 4.552 -0.841 RESID 445 (R): C 175.289 175.289 175.450 -0.161 RESID 445 (R): CA 55.856 55.856 55.824 0.032 RESID 445 (R): CB 30.675 30.675 30.217 0.458 RESID 445 (R): H 8.157 8.157 8.615 -0.458 RESID 446 (D): N 126.800 126.800 124.675 2.125 RESID 446 (D): HA 4.641 4.641 4.849 -0.208 RESID 446 (D): C 176.020 176.020 176.852 -0.832 RESID 446 (D): CA 52.952 52.952 53.851 -0.899 RESID 446 (D): CB 41.400 41.400 42.679 -1.279 RESID 446 (D): H 8.476 8.476 8.178 0.298 RESID 447 (G): N 111.262 111.262 109.094 2.168 RESID 447 (G): C 174.073 174.073 175.082 -1.009 RESID 447 (G): CA 45.832 45.832 45.371 0.461 RESID 447 (G): H 8.056 8.056 8.730 -0.674 RESID 448 (G): N 108.655 108.655 108.772 -0.117 RESID 448 (G): C 174.020 174.020 174.127 -0.107 RESID 448 (G): CA 45.267 45.267 44.347 0.920 RESID 448 (G): H 8.380 8.380 8.108 0.272 RESID 449 (C): N 120.628 120.628 116.749 3.879 RESID 449 (C): HA 3.997 3.997 4.176 -0.179 RESID 449 (C): C 174.855 174.855 175.753 -0.898 RESID 449 (C): CA 59.291 59.291 57.560 1.731 RESID 449 (C): CB 28.000 28.000 28.537 -0.537 RESID 449 (C): H 7.832 7.832 7.483 0.349 RESID 450 (M): N 123.947 123.947 118.207 5.740 RESID 450 (M): HA 4.551 4.551 3.771 0.780 RESID 450 (M): C 174.658 174.658 174.925 -0.267 RESID 450 (M): CA 54.970 54.970 56.342 -1.372 RESID 450 (M): CB 34.100 34.100 32.321 1.779 RESID 450 (M): H 8.916 8.916 8.225 0.691 RESID 451 (H): N 120.490 120.490 118.992 1.498 RESID 451 (H): HA 3.679 3.679 4.229 -0.550 RESID 451 (H): C 172.443 172.443 173.774 -1.331 RESID 451 (H): CA 53.812 53.812 55.787 -1.975 RESID 451 (H): CB 28.900 28.900 28.947 -0.047 RESID 451 (H): H 7.557 7.557 7.732 -0.175 RESID 452 (M): N 128.800 128.800 120.563 8.237 RESID 452 (M): HA 4.320 4.320 4.754 -0.434 RESID 452 (M): C 175.479 175.479 173.162 2.317 RESID 452 (M): CA 52.589 52.589 54.990 -2.401 RESID 452 (M): CB 28.074 28.074 35.600 -7.526 RESID 452 (M): H 9.087 9.087 7.538 1.549 RESID 453 (V): N 122.200 122.200 121.788 0.412 RESID 453 (V): HA 4.794 4.794 4.081 0.713 RESID 453 (V): C 175.476 175.476 174.327 1.149 RESID 453 (V): CA 61.380 61.380 59.197 2.183 RESID 453 (V): CB 33.089 33.089 34.815 -1.726 RESID 453 (V): H 8.016 8.016 7.807 0.209 RESID 454 (C): N 130.353 130.353 127.670 2.683 RESID 454 (C): HA 4.595 4.595 4.631 -0.036 RESID 454 (C): C 177.833 177.833 175.095 2.738 RESID 454 (C): CA 61.571 61.571 59.829 1.742 RESID 454 (C): CB 32.045 32.045 26.065 5.980 RESID 454 (C): H 8.989 8.989 8.801 0.188 RESID 455 (T): N 119.000 119.000 124.248 -5.248 RESID 455 (T): HA 4.393 4.393 4.344 0.049 RESID 455 (T): C 175.264 175.264 173.673 1.591 RESID 455 (T): CA 61.644 61.644 62.544 -0.900 RESID 455 (T): CB 69.400 69.400 68.373 1.027 RESID 455 (T): H 8.533 8.533 8.473 0.060 RESID 456 (R): N 128.900 128.900 128.538 0.362 RESID 456 (R): HA 4.225 4.225 4.629 -0.404 RESID 456 (R): C 177.782 177.782 176.715 1.067 RESID 456 (R): CA 56.950 56.950 54.108 2.842 RESID 456 (R): CB 30.050 30.050 33.060 -3.010 RESID 456 (R): H 9.036 9.036 7.790 1.246 RESID 457 (A): N 133.152 133.152 128.445 4.707 RESID 457 (A): HA 4.146 4.146 4.103 0.043 RESID 457 (A): C 178.757 178.757 177.919 0.838 RESID 457 (A): CA 53.929 53.929 54.264 -0.335 RESID 457 (A): CB 17.710 17.710 18.575 -0.865 RESID 457 (A): H 9.042 9.042 8.731 0.311 RESID 458 (G): N 111.200 111.200 104.023 7.177 RESID 458 (G): C 173.558 173.558 173.060 0.498 RESID 458 (G): CA 45.436 45.436 44.787 0.649 RESID 458 (G): H 8.830 8.830 8.136 0.694 RESID 459 (C): N 123.040 123.040 119.300 3.740 RESID 459 (C): HA 4.622 4.622 5.008 -0.386 RESID 459 (C): C 176.591 176.591 174.874 1.717 RESID 459 (C): CA 60.499 60.499 59.278 1.221 RESID 459 (C): CB 30.174 30.174 29.359 0.815 RESID 459 (C): H 8.042 8.042 7.780 0.262 RESID 460 (G): N 104.500 104.500 111.685 -7.185 RESID 460 (G): C 173.716 173.716 173.921 -0.205 RESID 460 (G): CA 46.008 46.008 45.695 0.313 RESID 460 (G): H 7.705 7.705 8.272 -0.567 RESID 461 (F): N 124.949 124.949 121.377 3.572 RESID 461 (F): HA 4.580 4.580 4.699 -0.119 RESID 461 (F): C 174.447 174.447 174.213 0.234 RESID 461 (F): CA 59.946 59.946 57.370 2.576 RESID 461 (F): CB 41.300 41.300 40.818 0.482 RESID 461 (F): H 8.947 8.947 7.731 1.216 RESID 462 (E): N 125.272 125.272 127.980 -2.708 RESID 462 (E): HA 5.721 5.721 4.493 1.228 RESID 462 (E): C 176.067 176.067 175.347 0.720 RESID 462 (E): CA 54.624 54.624 55.968 -1.344 RESID 462 (E): CB 31.255 31.255 30.313 0.942 RESID 462 (E): H 7.799 7.799 8.521 -0.722 RESID 463 (W): N 121.524 121.524 120.725 0.799 RESID 463 (W): HA 5.506 5.506 5.504 0.002 RESID 463 (W): C 172.844 172.844 175.151 -2.307 RESID 463 (W): CA 53.771 53.771 54.374 -0.603 RESID 463 (W): CB 31.736 31.736 31.062 0.674 RESID 463 (W): H 9.300 9.300 7.612 1.688 RESID 464 (C): N 120.868 120.868 122.459 -1.591 RESID 464 (C): HA 5.416 5.416 4.079 1.337 RESID 464 (C): C 177.213 177.213 176.109 1.104 RESID 464 (C): CA 57.776 57.776 59.496 -1.720 RESID 464 (C): CB 32.930 32.930 29.129 3.801 RESID 464 (C): H 8.752 8.752 8.895 -0.143 RESID 465 (W): N 131.209 131.209 130.173 1.036 RESID 465 (W): HA 4.427 4.427 4.369 0.058 RESID 465 (W): C 176.051 176.051 175.652 0.399 RESID 465 (W): CA 60.763 60.763 59.758 1.005 RESID 465 (W): CB 31.126 31.126 29.398 1.728 RESID 465 (W): H 9.809 9.809 8.707 1.102 RESID 466 (V): N 118.233 118.233 120.574 -2.341 RESID 466 (V): HA 3.624 3.624 3.559 0.065 RESID 466 (V): C 178.943 178.943 176.376 2.567 RESID 466 (V): CA 65.602 65.602 64.383 1.219 RESID 466 (V): CB 33.172 33.172 31.998 1.174 RESID 466 (V): H 8.627 8.627 7.731 0.896 RESID 467 (C): HA 3.431 3.431 4.809 -1.378 RESID 467 (C): CA 56.999 56.999 56.384 0.615 RESID 467 (C): CB 31.870 31.870 30.175 1.695 RESID 467 (C): H 7.820 7.820 7.928 -0.108 RESID 468 (Q): HA 4.036 4.036 4.377 -0.341 RESID 468 (Q): CA 58.051 58.051 57.039 1.012 RESID 468 (Q): CB 26.476 26.476 28.124 -1.648 RESID 469 (T): HA 4.685 4.685 4.710 -0.025 RESID 469 (T): C 173.351 173.351 172.854 0.497 RESID 469 (T): CA 59.176 59.176 61.037 -1.861 RESID 469 (T): CB 71.775 71.775 71.684 0.091 RESID 470 (E): N 120.940 120.940 121.633 -0.693 RESID 470 (E): HA 4.293 4.293 4.767 -0.474 RESID 470 (E): C 175.539 175.539 177.416 -1.877 RESID 470 (E): CA 57.015 57.015 55.015 2.000 RESID 470 (E): CB 29.965 29.965 30.908 -0.943 RESID 470 (E): H 8.912 8.912 8.663 0.249 RESID 471 (W): N 126.998 126.998 122.120 4.878 RESID 471 (W): HA 4.293 4.293 4.194 0.099 RESID 471 (W): C 175.408 175.408 174.822 0.586 RESID 471 (W): CA 58.220 58.220 58.217 0.004 RESID 471 (W): CB 29.500 29.500 28.519 0.981 RESID 471 (W): H 8.350 8.350 8.312 0.038 RESID 472 (T): N 117.480 117.480 120.164 -2.684 RESID 472 (T): HA 4.444 4.444 4.461 -0.017 RESID 472 (T): CA 58.930 58.930 59.789 -0.859 RESID 472 (T): H 8.069 8.069 7.186 0.883 RESID 473 (R): HA 3.773 3.773 3.891 -0.118 RESID 473 (R): C 178.053 178.053 177.953 0.100 RESID 473 (R): CA 58.088 58.088 59.791 -1.703 RESID 473 (R): CB 29.426 29.426 29.859 -0.433 RESID 474 (D): N 119.900 119.900 118.171 1.729 RESID 474 (D): HA 4.215 4.215 4.424 -0.209 RESID 474 (D): C 178.197 178.197 176.628 1.569 RESID 474 (D): CA 56.802 56.802 56.552 0.250 RESID 474 (D): CB 40.182 40.182 40.025 0.157 RESID 474 (D): H 7.718 7.718 8.655 -0.937 RESID 475 (C): N 121.000 121.000 117.650 3.350 RESID 475 (C): HA 3.367 3.367 3.994 -0.627 RESID 475 (C): CA 64.533 64.533 60.422 4.111 RESID 475 (C): CB 29.092 29.092 27.433 1.659 RESID 475 (C): H 6.953 6.953 7.512 -0.559 RESID 476 (M): HA 4.021 4.021 3.957 0.064 RESID 476 (M): CA 58.010 58.010 57.689 0.321 RESID 476 (M): CB 32.550 32.550 32.225 0.325 RESID 477 (G): N 111.938 111.938 103.513 8.425 RESID 477 (G): C 174.406 174.406 174.017 0.389 RESID 477 (G): CA 45.616 45.616 45.284 0.332 RESID 477 (G): H 9.155 9.155 8.200 0.955 RESID 478 (A): N 121.900 121.900 124.672 -2.772 RESID 478 (A): HA 4.291 4.291 4.538 -0.247 RESID 478 (A): C 178.196 178.196 177.373 0.823 RESID 478 (A): CA 53.440 53.440 52.956 0.484 RESID 478 (A): CB 20.390 20.390 20.041 0.349 RESID 478 (A): H 7.347 7.347 7.801 -0.454 RESID 479 (H): N 115.200 115.200 113.172 2.028 RESID 479 (H): HA 4.903 4.903 4.915 -0.012 RESID 479 (H): C 173.325 173.325 174.095 -0.770 RESID 479 (H): CA 54.526 54.526 55.156 -0.630 RESID 479 (H): CB 27.600 27.600 29.693 -2.093 RESID 479 (H): H 8.297 8.297 8.090 0.207 RESID 480 (W): N 121.780 121.780 121.771 0.009 RESID 480 (W): HA 4.295 4.295 4.543 -0.248 RESID 480 (W): C 175.568 175.568 174.436 1.132 RESID 480 (W): CA 58.358 58.358 58.655 -0.297 RESID 480 (W): CB 29.550 29.550 30.687 -1.137 RESID 480 (W): H 8.081 8.081 7.509 0.572 RESID 481 (F): HA 4.845 4.845 4.560 0.285 RESID 481 (F): C 175.126 175.126 174.936 0.190 RESID 481 (F): CA 56.471 56.471 58.293 -1.822 RESID 481 (F): CB 41.006 41.006 38.510 2.496 N HA C CA CB H RESID 344 (Y): -2.920 -0.067 0.078 0.199 0.296 -0.688 RESID 345 (V): -4.927 -0.429 1.174 0.424 1.344 -0.764 RESID 346 (L): -2.045 -0.716 2.350 2.136 -1.050 -0.075 RESID 347 (Q): 3.954 -0.380 1.226 0.533 -1.264 -0.113 RESID 348 (A): 0.260 -0.298 0.612 1.032 -0.178 -0.300 RESID 349 (G): -0.611 ----- 0.801 -0.135 ----- -0.210 RESID 350 (G): -2.432 ----- 0.356 -0.242 ----- 0.381 RESID 351 (V): 0.710 -0.351 -0.809 1.109 -0.508 -0.454 RESID 352 (L): 4.150 0.081 0.917 -0.229 -2.514 -0.186 RESID 353 (C): 3.580 -0.045 1.424 0.972 4.761 0.141 RESID 354 (P): ----- 0.316 1.836 -0.856 1.423 ----- RESID 355 (Q): 9.633 -0.429 1.194 2.639 -1.151 1.633 RESID 357 (G): ----- ----- -1.657 0.090 ----- ----- RESID 358 (C): 3.025 0.161 -0.123 0.126 0.828 0.329 RESID 359 (G): -5.401 ----- -0.955 -0.003 ----- -0.400 RESID 360 (M): 0.739 -0.036 -1.084 -0.209 -0.597 0.591 RESID 361 (G): 1.064 ----- 0.567 1.299 ----- 0.274 RESID 362 (L): 0.139 -0.057 0.086 1.035 1.750 0.092 RESID 363 (L): -3.322 0.077 0.867 0.396 -0.741 -0.195 RESID 364 (V): -7.143 0.357 0.532 -0.905 2.299 -0.279 RESID 365 (E): -1.420 -0.048 -0.480 0.898 1.084 1.064 RESID 366 (P): ----- -0.042 0.525 0.043 0.258 ----- RESID 367 (D): -0.975 -0.206 -0.726 0.839 -0.759 0.157 RESID 368 (C): -3.708 0.335 -1.348 -1.751 0.521 -0.335 RESID 369 (R): ----- 0.016 -0.961 0.490 2.008 ----- RESID 370 (K): 2.385 -0.657 0.079 1.183 -2.110 0.200 RESID 371 (V): 4.607 0.040 -0.880 -0.387 0.568 0.262 RESID 372 (T): -3.483 0.114 -0.041 -0.688 -1.062 0.003 RESID 373 (C): 4.964 0.155 0.630 0.466 3.667 0.174 RESID 374 (Q): 3.710 -0.124 0.223 0.256 1.439 -0.509 RESID 375 (N): -1.583 0.115 -1.154 -0.005 -0.222 0.723 RESID 376 (G): 2.474 ----- 0.041 0.795 ----- -1.072 RESID 377 (C): 13.003 -0.175 3.290 2.562 2.777 1.697 RESID 378 (G): 6.364 ----- 0.686 0.177 ----- 0.515 RESID 379 (Y): 1.844 -0.335 0.069 1.498 -1.570 0.862 RESID 380 (V): 3.057 -0.026 1.719 0.791 -0.271 -0.506 RESID 381 (F): 1.675 0.315 -0.901 0.104 1.699 2.026 RESID 382 (C): -0.554 0.427 1.299 -0.698 2.699 -0.042 RESID 383 (R): 6.752 -0.156 -0.983 0.884 1.065 0.937 RESID 384 (N): -0.122 0.019 0.822 1.505 -0.066 0.732 RESID 385 (C): 1.496 0.013 2.069 0.989 1.885 0.159 RESID 386 (L): 0.966 -0.450 -1.278 2.672 -2.597 0.171 RESID 387 (Q): -2.038 0.393 -1.426 -2.245 1.295 0.580 RESID 388 (G): -1.930 ----- -0.006 0.942 ----- 0.443 RESID 389 (Y): 5.580 -0.544 -1.288 5.152 1.145 -0.363 RESID 390 (H): -4.326 -0.084 -0.591 -2.462 0.294 -2.495 RESID 391 (I): 0.458 -0.087 1.588 -0.113 0.869 0.021 RESID 392 (G): -0.470 ----- -0.219 0.520 ----- 0.175 RESID 393 (E): -0.733 -0.438 1.138 1.731 -1.971 0.087 RESID 394 (C): 2.357 -0.973 0.642 0.442 4.298 -0.228 RESID 395 (L): 2.136 -0.582 0.812 0.158 -0.530 0.261 RESID 396 (P): ----- -0.323 1.071 0.531 -0.843 ----- RESID 397 (E): 2.660 -0.315 1.798 0.563 -0.266 0.008 RESID 398 (G): -2.874 ----- 1.265 0.436 ----- 0.039 RESID 399 (T): -1.235 -0.815 0.882 1.372 -1.942 -1.363 RESID 400 (G): 3.325 ----- 1.340 0.669 ----- -0.542 RESID 401 (A): -1.127 -1.002 1.254 1.019 -2.348 -0.968 RESID 402 (S): -1.266 -0.680 1.193 0.177 -0.840 -0.871 RESID 403 (A): -1.065 -0.270 2.356 1.046 -1.379 0.159 RESID 404 (T): -2.830 ----- 1.012 -0.325 -0.094 -0.063 RESID 405 (N): -2.297 ----- ----- ----- ----- -0.184 RESID 407 (C): ----- -0.443 0.594 0.648 -2.695 ----- RESID 408 (E): 1.735 ----- 1.411 1.054 -1.493 -0.655 RESID 409 (Y): 2.964 -0.206 1.861 0.685 -1.184 0.131 RESID 410 (T): 1.511 -0.300 -0.197 0.393 -0.291 -0.163 RESID 411 (V): 0.580 -0.227 -0.054 0.080 -0.199 -0.290 RESID 412 (D): -2.651 -0.015 ----- -0.630 -0.018 -0.116 RESID 413 (P): ----- -0.123 1.295 1.290 -0.186 ----- RESID 414 (N): -4.464 -0.230 0.925 0.670 -1.852 -0.148 RESID 415 (R): -1.996 -0.173 1.955 -0.010 -0.078 -0.723 RESID 416 (A): -3.157 ----- 1.883 0.750 -1.593 -0.268 RESID 417 (A): -2.858 -0.296 1.190 0.591 -0.470 -0.085 RESID 418 (E): -1.833 -0.604 0.314 0.666 -1.033 -0.475 RESID 419 (A): 0.325 -0.789 1.457 0.791 -2.533 -0.311 RESID 420 (R): -2.286 -0.037 2.014 0.084 -0.872 -0.717 RESID 421 (W): -1.083 -0.354 0.808 0.393 -1.037 0.296 RESID 422 (D): 1.345 -0.091 0.079 -0.136 -1.417 -0.025 RESID 423 (E): -2.113 -0.300 0.025 0.477 0.202 -0.692 RESID 424 (A): 1.088 0.239 1.865 0.744 1.527 -0.017 RESID 425 (S): -1.272 0.097 -0.035 -0.437 0.360 -0.112 RESID 426 (N): -1.126 -0.208 1.709 0.773 -0.829 -0.015 RESID 427 (V): 1.984 -0.477 1.605 1.121 -1.440 -0.442 RESID 428 (T): 1.742 -0.439 0.894 0.275 0.315 0.070 RESID 429 (I): 2.252 -0.578 0.990 0.943 -1.365 -0.138 RESID 430 (K): 5.297 -0.068 1.213 0.744 -2.059 0.171 RESID 431 (V): -1.763 0.198 ----- -0.826 0.954 -0.194 RESID 432 (S): ----- -0.117 -0.436 0.349 0.647 ----- RESID 433 (T): 1.975 0.805 0.534 0.341 1.042 0.481 RESID 434 (K): 1.090 -0.081 -0.907 1.938 2.524 0.329 RESID 435 (P): ----- -0.215 -1.290 -1.306 -0.298 ----- RESID 436 (C): 0.441 -0.695 1.402 0.025 3.762 -0.691 RESID 437 (P): ----- -0.353 -2.477 0.403 1.109 ----- RESID 438 (K): 0.746 -0.212 -0.501 0.221 -0.225 0.797 RESID 439 (C): 2.838 -0.045 1.781 2.040 2.607 0.701 RESID 440 (R): 0.129 -0.171 -0.301 0.061 -1.356 -0.150 RESID 441 (T): 10.227 -0.305 0.406 4.242 -0.508 1.076 RESID 442 (P): ----- -0.264 0.382 1.274 1.442 ----- RESID 443 (T): 0.935 0.169 -2.292 -0.015 1.411 0.716 RESID 444 (E): -0.171 0.429 -1.086 -1.280 1.047 -0.147 RESID 445 (R): -2.407 -0.841 -0.161 0.032 0.458 -0.458 RESID 446 (D): 2.125 -0.208 -0.832 -0.899 -1.279 0.298 RESID 447 (G): 2.168 ----- -1.009 0.461 ----- -0.674 RESID 448 (G): -0.117 ----- -0.107 0.920 ----- 0.272 RESID 449 (C): 3.879 -0.179 -0.898 1.731 -0.537 0.349 RESID 450 (M): 5.740 0.780 -0.267 -1.372 1.779 0.691 RESID 451 (H): 1.498 -0.550 -1.331 -1.975 -0.047 -0.175 RESID 452 (M): 8.237 -0.434 2.317 -2.401 -7.526 1.549 RESID 453 (V): 0.412 0.713 1.149 2.183 -1.726 0.209 RESID 454 (C): 2.683 -0.036 2.738 1.742 5.980 0.188 RESID 455 (T): -5.248 0.049 1.591 -0.900 1.027 0.060 RESID 456 (R): 0.362 -0.404 1.067 2.842 -3.010 1.246 RESID 457 (A): 4.707 0.043 0.838 -0.335 -0.865 0.311 RESID 458 (G): 7.177 ----- 0.498 0.649 ----- 0.694 RESID 459 (C): 3.740 -0.386 1.717 1.221 0.815 0.262 RESID 460 (G): -7.185 ----- -0.205 0.313 ----- -0.567 RESID 461 (F): 3.572 -0.119 0.234 2.576 0.482 1.216 RESID 462 (E): -2.708 1.228 0.720 -1.344 0.942 -0.722 RESID 463 (W): 0.799 0.002 -2.307 -0.603 0.674 1.688 RESID 464 (C): -1.591 1.337 1.104 -1.720 3.801 -0.143 RESID 465 (W): 1.036 0.058 0.399 1.005 1.728 1.102 RESID 466 (V): -2.341 0.065 2.567 1.219 1.174 0.896 RESID 467 (C): ----- -1.378 ----- 0.615 1.695 -0.108 RESID 468 (Q): ----- -0.341 ----- 1.012 -1.648 ----- RESID 469 (T): ----- -0.025 0.497 -1.861 0.091 ----- RESID 470 (E): -0.693 -0.474 -1.877 2.000 -0.943 0.249 RESID 471 (W): 4.878 0.099 0.586 0.004 0.981 0.038 RESID 472 (T): -2.684 -0.017 ----- -0.859 ----- 0.883 RESID 473 (R): ----- -0.118 0.100 -1.703 -0.433 ----- RESID 474 (D): 1.729 -0.209 1.569 0.250 0.157 -0.937 RESID 475 (C): 3.350 -0.627 ----- 4.111 1.659 -0.559 RESID 476 (M): ----- 0.064 ----- 0.321 0.325 ----- RESID 477 (G): 8.425 ----- 0.389 0.332 ----- 0.955 RESID 478 (A): -2.772 -0.247 0.823 0.484 0.349 -0.454 RESID 479 (H): 2.028 -0.012 -0.770 -0.630 -2.093 0.207 RESID 480 (W): 0.009 -0.248 1.132 -0.297 -1.137 0.572 RESID 481 (F): ----- 0.285 0.190 -1.822 2.496 ----- DATA CS_STAT_INFO N RMS: 3.521 ppm Count: 120 Average Difference: -0.724 +/- 3.460 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 146 Average Difference: 0.106 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 129 Average Difference: -0.450 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 136 Average Difference: -0.438 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.785 ppm Count: 119 Average Difference: -0.107 +/- 1.790 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 121 Average Difference: -0.076 +/- 0.657 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 120.755 0.290 RESID 343 (E): HA 4.165 4.165 4.532 -0.367 RESID 343 (E): C 176.529 176.529 174.758 1.771 RESID 343 (E): CA 57.162 57.162 55.854 1.308 RESID 343 (E): CB 30.204 30.204 30.651 -0.447 RESID 343 (E): H 8.293 8.293 8.545 -0.252 RESID 344 (Y): N 121.000 121.000 120.132 0.868 RESID 344 (Y): HA 4.538 4.538 4.662 -0.124 RESID 344 (Y): C 175.897 175.897 175.336 0.561 RESID 344 (Y): CA 58.179 58.179 58.086 0.093 RESID 344 (Y): CB 38.600 38.600 39.014 -0.414 RESID 344 (Y): H 8.040 8.040 8.412 -0.372 RESID 345 (V): N 121.900 121.900 117.691 4.209 RESID 345 (V): HA 3.939 3.939 3.794 0.145 RESID 345 (V): C 176.143 176.143 174.439 1.704 RESID 345 (V): CA 62.867 62.867 62.778 0.089 RESID 345 (V): CB 32.799 32.799 31.838 0.961 RESID 345 (V): H 7.856 7.856 7.795 0.061 RESID 346 (L): N 124.950 124.950 119.566 5.384 RESID 346 (L): HA 4.243 4.243 4.660 -0.417 RESID 346 (L): C 177.747 177.747 176.396 1.351 RESID 346 (L): CA 55.500 55.500 54.693 0.807 RESID 346 (L): CB 42.252 42.252 42.239 0.013 RESID 346 (L): H 8.127 8.127 7.785 0.342 RESID 347 (Q): N 121.452 121.452 125.218 -3.766 RESID 347 (Q): HA 4.286 4.286 4.434 -0.148 RESID 347 (Q): C 175.833 175.833 175.726 0.107 RESID 347 (Q): CA 55.988 55.988 56.126 -0.138 RESID 347 (Q): CB 29.375 29.375 29.510 -0.135 RESID 347 (Q): H 8.270 8.270 8.635 -0.365 RESID 348 (A): N 124.466 124.466 123.194 1.272 RESID 348 (A): HA 4.321 4.321 4.622 -0.301 RESID 348 (A): C 177.929 177.929 176.956 0.973 RESID 348 (A): CA 52.703 52.703 51.791 0.912 RESID 348 (A): CB 19.002 19.002 19.462 -0.460 RESID 348 (A): H 8.227 8.227 8.026 0.201 RESID 349 (G): N 108.193 108.193 109.068 -0.875 RESID 349 (G): C 174.269 174.269 172.989 1.280 RESID 349 (G): CA 45.227 45.227 45.604 -0.377 RESID 349 (G): H 8.298 8.298 8.637 -0.339 RESID 350 (G): N 108.073 108.073 107.499 0.574 RESID 350 (G): C 172.979 172.979 172.389 0.590 RESID 350 (G): CA 44.935 44.935 44.593 0.342 RESID 350 (G): H 8.156 8.156 7.671 0.485 RESID 351 (V): N 119.058 119.058 120.594 -1.536 RESID 351 (V): HA 4.416 4.416 4.777 -0.361 RESID 351 (V): C 173.412 173.412 174.531 -1.119 RESID 351 (V): CA 60.663 60.663 59.389 1.274 RESID 351 (V): CB 34.866 34.866 35.663 -0.797 RESID 351 (V): H 8.541 8.541 9.073 -0.532 RESID 352 (L): N 125.800 125.800 121.054 4.746 RESID 352 (L): HA 4.765 4.765 4.750 0.015 RESID 352 (L): C 176.218 176.218 175.442 0.776 RESID 352 (L): CA 53.341 53.341 53.051 0.290 RESID 352 (L): CB 42.706 42.706 44.972 -2.266 RESID 352 (L): H 8.151 8.151 8.298 -0.147 RESID 353 (C): N 126.825 126.825 123.559 3.266 RESID 353 (C): HA 4.107 4.107 4.292 -0.185 RESID 353 (C): C 176.655 176.655 174.520 2.135 RESID 353 (C): CA 57.731 57.731 57.136 0.595 RESID 353 (C): CB 31.865 31.865 27.545 4.320 RESID 353 (C): H 8.794 8.794 8.675 0.119 RESID 354 (P): HA 4.420 4.420 4.156 0.264 RESID 354 (P): C 177.512 177.512 176.320 1.192 RESID 354 (P): CA 62.992 62.992 63.434 -0.442 RESID 354 (P): CB 32.567 32.567 31.451 1.116 RESID 355 (Q): N 126.800 126.800 119.524 7.276 RESID 355 (Q): HA 4.275 4.275 4.403 -0.128 RESID 355 (Q): C 175.516 175.516 175.434 0.082 RESID 355 (Q): CA 54.793 54.793 53.831 0.962 RESID 355 (Q): CB 28.547 28.547 28.380 0.167 RESID 355 (Q): H 9.033 9.033 7.464 1.569 RESID 357 (G): C 173.229 173.229 174.324 -1.095 RESID 357 (G): CA 45.254 45.254 44.528 0.726 RESID 358 (C): N 123.500 123.500 119.450 4.050 RESID 358 (C): HA 4.533 4.533 4.871 -0.338 RESID 358 (C): C 176.157 176.157 176.015 0.142 RESID 358 (C): CA 60.268 60.268 59.157 1.111 RESID 358 (C): CB 29.375 29.375 29.082 0.293 RESID 358 (C): H 7.720 7.720 7.586 0.134 RESID 359 (G): N 104.400 104.400 110.095 -5.695 RESID 359 (G): C 174.080 174.080 175.283 -1.203 RESID 359 (G): CA 46.064 46.064 46.365 -0.302 RESID 359 (G): H 7.756 7.756 8.189 -0.433 RESID 360 (M): N 121.300 121.300 119.716 1.584 RESID 360 (M): HA 4.343 4.343 4.198 0.145 RESID 360 (M): C 175.641 175.641 177.573 -1.932 RESID 360 (M): CA 55.923 55.923 57.578 -1.655 RESID 360 (M): CB 33.091 33.091 33.528 -0.437 RESID 360 (M): H 8.229 8.229 7.534 0.695 RESID 361 (G): N 109.000 109.000 104.689 4.311 RESID 361 (G): C 173.774 173.774 173.167 0.607 RESID 361 (G): CA 45.838 45.838 44.511 1.327 RESID 361 (G): H 8.347 8.347 8.005 0.342 RESID 362 (L): N 126.725 126.725 126.447 0.278 RESID 362 (L): HA 4.675 4.675 4.801 -0.126 RESID 362 (L): C 175.865 175.865 175.748 0.117 RESID 362 (L): CA 54.190 54.190 53.005 1.185 RESID 362 (L): CB 44.050 44.050 42.140 1.910 RESID 362 (L): H 8.935 8.935 8.887 0.048 RESID 363 (L): N 123.742 123.742 126.431 -2.689 RESID 363 (L): HA 4.677 4.677 4.449 0.228 RESID 363 (L): C 176.162 176.162 176.352 -0.190 RESID 363 (L): CA 54.342 54.342 54.520 -0.178 RESID 363 (L): CB 42.210 42.210 43.469 -1.259 RESID 363 (L): H 8.481 8.481 8.757 -0.276 RESID 364 (V): N 120.980 120.980 127.497 -6.517 RESID 364 (V): HA 4.397 4.397 4.088 0.309 RESID 364 (V): C 175.592 175.592 175.337 0.255 RESID 364 (V): CA 60.460 60.460 61.590 -1.130 RESID 364 (V): CB 34.125 34.125 29.718 4.407 RESID 364 (V): H 8.155 8.155 8.541 -0.386 RESID 365 (E): N 126.950 126.950 127.689 -0.739 RESID 365 (E): HA 4.610 4.610 4.569 0.041 RESID 365 (E): C 175.427 175.427 176.208 -0.781 RESID 365 (E): CA 54.551 54.551 53.628 0.923 RESID 365 (E): CB 29.780 29.780 29.761 0.019 RESID 365 (E): H 8.900 8.900 7.668 1.232 RESID 366 (P): HA 4.262 4.262 4.346 -0.084 RESID 366 (P): C 177.013 177.013 176.848 0.165 RESID 366 (P): CA 64.463 64.463 64.715 -0.252 RESID 366 (P): CB 32.048 32.048 31.897 0.151 RESID 367 (D): N 115.459 115.459 114.984 0.475 RESID 367 (D): HA 4.495 4.495 4.607 -0.112 RESID 367 (D): C 175.123 175.123 175.331 -0.208 RESID 367 (D): CA 54.503 54.503 53.749 0.754 RESID 367 (D): CB 40.123 40.123 41.195 -1.072 RESID 367 (D): H 8.439 8.439 8.480 -0.041 RESID 368 (C): N 118.700 118.700 119.691 -0.991 RESID 368 (C): HA 4.570 4.570 4.535 0.035 RESID 368 (C): C 173.806 173.806 175.037 -1.231 RESID 368 (C): CA 58.581 58.581 58.242 0.339 RESID 368 (C): CB 28.450 28.450 28.075 0.375 RESID 368 (C): H 7.515 7.515 7.693 -0.178 RESID 369 (R): HA 4.265 4.265 4.384 -0.119 RESID 369 (R): C 174.908 174.908 175.729 -0.821 RESID 369 (R): CA 57.669 57.669 56.169 1.500 RESID 369 (R): CB 32.274 32.274 30.009 2.265 RESID 370 (K): N 121.022 121.022 119.799 1.223 RESID 370 (K): HA 4.170 4.170 4.135 0.035 RESID 370 (K): C 174.868 174.868 173.557 1.311 RESID 370 (K): CA 56.554 56.554 55.887 0.667 RESID 370 (K): CB 33.140 33.140 35.312 -2.172 RESID 370 (K): H 7.740 7.740 7.367 0.373 RESID 371 (V): N 128.362 128.362 124.985 3.377 RESID 371 (V): HA 4.133 4.133 4.269 -0.136 RESID 371 (V): C 173.402 173.402 173.684 -0.282 RESID 371 (V): CA 60.777 60.777 60.871 -0.094 RESID 371 (V): CB 33.000 33.000 33.061 -0.061 RESID 371 (V): H 8.647 8.647 8.663 -0.016 RESID 372 (T): N 119.667 119.667 123.115 -3.448 RESID 372 (T): HA 5.032 5.032 5.034 -0.002 RESID 372 (T): C 174.339 174.339 173.828 0.511 RESID 372 (T): CA 60.881 60.881 61.587 -0.706 RESID 372 (T): CB 70.471 70.471 71.510 -1.039 RESID 372 (T): H 8.087 8.087 8.261 -0.174 RESID 373 (C): N 132.554 132.554 128.176 4.378 RESID 373 (C): HA 4.802 4.802 4.636 0.166 RESID 373 (C): C 176.791 176.791 175.846 0.945 RESID 373 (C): CA 58.504 58.504 58.281 0.223 RESID 373 (C): CB 28.311 28.311 24.867 3.444 RESID 373 (C): H 9.322 9.322 8.985 0.337 RESID 374 (Q): N 125.890 125.890 124.146 1.744 RESID 374 (Q): HA 4.000 4.000 4.298 -0.298 RESID 374 (Q): C 176.827 176.827 176.266 0.561 RESID 374 (Q): CA 58.300 58.300 57.635 0.665 RESID 374 (Q): CB 29.664 29.664 28.646 1.018 RESID 374 (Q): H 7.856 7.856 8.499 -0.643 RESID 375 (N): N 115.342 115.342 118.081 -2.739 RESID 375 (N): HA 4.887 4.887 4.737 0.150 RESID 375 (N): C 174.049 174.049 175.316 -1.267 RESID 375 (N): CA 53.047 53.047 54.139 -1.092 RESID 375 (N): CB 38.916 38.916 38.619 0.297 RESID 375 (N): H 8.913 8.913 8.540 0.373 RESID 376 (G): N 109.098 109.098 106.878 2.220 RESID 376 (G): C 174.110 174.110 174.022 0.088 RESID 376 (G): CA 46.386 46.386 45.374 1.012 RESID 376 (G): H 7.162 7.162 7.713 -0.551 RESID 377 (C): N 132.546 132.546 120.477 12.069 RESID 377 (C): HA 4.764 4.764 4.960 -0.196 RESID 377 (C): C 177.355 177.355 174.650 2.705 RESID 377 (C): CA 59.988 59.988 58.215 1.773 RESID 377 (C): CB 32.365 32.365 28.843 3.522 RESID 377 (C): H 9.800 9.800 8.102 1.698 RESID 378 (G): N 113.851 113.851 107.251 6.600 RESID 378 (G): C 173.404 173.404 172.478 0.926 RESID 378 (G): CA 45.863 45.863 45.676 0.187 RESID 378 (G): H 8.820 8.820 8.288 0.532 RESID 379 (Y): N 125.532 125.532 123.936 1.596 RESID 379 (Y): HA 4.478 4.478 4.798 -0.320 RESID 379 (Y): C 173.661 173.661 173.764 -0.103 RESID 379 (Y): CA 59.180 59.180 57.629 1.551 RESID 379 (Y): CB 40.108 40.108 41.573 -1.465 RESID 379 (Y): H 9.054 9.054 8.227 0.827 RESID 380 (V): N 124.461 124.461 123.030 1.431 RESID 380 (V): HA 4.818 4.818 5.028 -0.210 RESID 380 (V): C 175.876 175.876 174.141 1.735 RESID 380 (V): CA 60.797 60.797 60.693 0.104 RESID 380 (V): CB 32.610 32.610 32.790 -0.180 RESID 380 (V): H 7.238 7.238 7.811 -0.573 RESID 381 (F): N 124.588 124.588 121.927 2.661 RESID 381 (F): HA 5.273 5.273 5.067 0.206 RESID 381 (F): C 173.242 173.242 173.453 -0.211 RESID 381 (F): CA 55.210 55.210 55.423 -0.213 RESID 381 (F): CB 42.090 42.090 40.052 2.038 RESID 381 (F): H 9.424 9.424 8.020 1.404 RESID 382 (C): N 120.221 120.221 120.269 -0.048 RESID 382 (C): HA 4.902 4.902 4.717 0.185 RESID 382 (C): C 177.165 177.165 175.762 1.403 RESID 382 (C): CA 57.691 57.691 58.197 -0.506 RESID 382 (C): CB 32.475 32.475 29.945 2.530 RESID 382 (C): H 8.673 8.673 8.487 0.186 RESID 383 (R): N 129.347 129.347 120.753 8.594 RESID 383 (R): HA 4.021 4.021 4.384 -0.363 RESID 383 (R): C 175.012 175.012 176.041 -1.029 RESID 383 (R): CA 58.686 58.686 57.839 0.847 RESID 383 (R): CB 30.900 30.900 29.985 0.915 RESID 383 (R): H 9.534 9.534 8.675 0.859 RESID 384 (N): N 117.772 117.772 117.658 0.114 RESID 384 (N): HA 4.708 4.708 4.756 -0.048 RESID 384 (N): C 175.656 175.656 174.593 1.063 RESID 384 (N): CA 55.778 55.778 54.012 1.766 RESID 384 (N): CB 39.475 39.475 39.693 -0.218 RESID 384 (N): H 8.840 8.840 8.317 0.523 RESID 385 (C): N 115.876 115.876 113.993 1.883 RESID 385 (C): HA 5.028 5.028 4.980 0.048 RESID 385 (C): C 175.703 175.703 173.778 1.925 RESID 385 (C): CA 58.112 58.112 56.950 1.162 RESID 385 (C): CB 32.359 32.359 30.371 1.988 RESID 385 (C): H 7.868 7.868 7.762 0.106 RESID 386 (L): N 120.082 120.082 119.371 0.711 RESID 386 (L): HA 4.313 4.313 4.749 -0.436 RESID 386 (L): C 175.722 175.722 177.072 -1.350 RESID 386 (L): CA 57.009 57.009 54.254 2.755 RESID 386 (L): CB 38.412 38.412 41.803 -3.391 RESID 386 (L): H 8.514 8.514 8.437 0.078 RESID 387 (Q): N 117.579 117.579 120.150 -2.571 RESID 387 (Q): HA 4.776 4.776 4.335 0.441 RESID 387 (Q): C 175.299 175.299 176.810 -1.511 RESID 387 (Q): CA 54.017 54.017 55.649 -1.632 RESID 387 (Q): CB 30.307 30.307 28.492 1.815 RESID 387 (Q): H 8.248 8.248 7.670 0.578 RESID 388 (G): N 106.107 106.107 107.966 -1.859 RESID 388 (G): C 173.693 173.693 173.949 -0.256 RESID 388 (G): CA 46.180 46.180 45.158 1.022 RESID 388 (G): H 8.695 8.695 8.326 0.369 RESID 389 (Y): N 122.514 122.514 117.168 5.346 RESID 389 (Y): HA 3.658 3.658 4.192 -0.534 RESID 389 (Y): C 172.860 172.860 174.087 -1.227 RESID 389 (Y): CA 62.987 62.987 58.665 4.322 RESID 389 (Y): CB 38.052 38.052 37.703 0.349 RESID 389 (Y): H 7.923 7.923 8.310 -0.387 RESID 390 (H): N 120.080 120.080 124.619 -4.539 RESID 390 (H): HA 4.708 4.708 4.758 -0.050 RESID 390 (H): C 173.235 173.235 173.667 -0.432 RESID 390 (H): CA 51.431 51.431 54.105 -2.674 RESID 390 (H): CB 31.900 31.900 31.747 0.153 RESID 390 (H): H 5.291 5.291 7.682 -2.391 RESID 391 (I): N 117.810 117.810 116.250 1.560 RESID 391 (I): HA 4.116 4.116 4.226 -0.110 RESID 391 (I): C 178.208 178.208 175.915 2.293 RESID 391 (I): CA 60.877 60.877 60.294 0.584 RESID 391 (I): CB 39.034 39.034 39.428 -0.394 RESID 391 (I): H 8.418 8.418 8.242 0.176 RESID 392 (G): N 112.387 112.387 111.549 0.838 RESID 392 (G): C 173.565 173.565 173.919 -0.354 RESID 392 (G): CA 45.258 45.258 44.681 0.577 RESID 392 (G): H 8.654 8.654 8.410 0.244 RESID 393 (E): N 119.098 119.098 121.172 -2.074 RESID 393 (E): HA 4.289 4.289 4.670 -0.381 RESID 393 (E): C 176.899 176.899 175.776 1.123 RESID 393 (E): CA 56.433 56.433 55.113 1.320 RESID 393 (E): CB 30.470 30.470 32.018 -1.548 RESID 393 (E): H 8.391 8.391 8.437 -0.046 RESID 394 (C): N 122.845 122.845 120.478 2.367 RESID 394 (C): HA 3.766 3.766 4.681 -0.915 RESID 394 (C): C 175.461 175.461 175.422 0.039 RESID 394 (C): CA 59.835 59.835 58.828 1.007 RESID 394 (C): CB 30.761 30.761 27.622 3.139 RESID 394 (C): H 8.474 8.474 8.646 -0.172 RESID 395 (L): N 124.403 124.403 124.020 0.383 RESID 395 (L): HA 4.504 4.504 4.686 -0.182 RESID 395 (L): C 175.259 175.259 175.647 -0.388 RESID 395 (L): CA 52.835 52.835 54.370 -1.535 RESID 395 (L): CB 41.436 41.436 41.638 -0.202 RESID 395 (L): H 8.418 8.418 8.348 0.070 RESID 396 (P): HA 4.370 4.370 4.865 -0.495 RESID 396 (P): C 177.006 177.006 175.468 1.538 RESID 396 (P): CA 63.096 63.096 62.422 0.674 RESID 396 (P): CB 32.072 32.072 33.193 -1.121 RESID 397 (E): N 121.574 121.574 118.050 3.524 RESID 397 (E): HA 4.225 4.225 4.819 -0.594 RESID 397 (E): C 177.202 177.202 175.474 1.728 RESID 397 (E): CA 57.034 57.034 55.650 1.384 RESID 397 (E): CB 30.263 30.263 31.816 -1.553 RESID 397 (E): H 8.568 8.568 8.856 -0.288 RESID 398 (G): N 110.495 110.495 110.785 -0.290 RESID 398 (G): C 174.579 174.579 173.712 0.867 RESID 398 (G): CA 45.462 45.462 45.107 0.355 RESID 398 (G): H 8.515 8.515 8.827 -0.312 RESID 399 (T): N 113.234 113.234 111.012 2.222 RESID 399 (T): HA 4.398 4.398 4.843 -0.445 RESID 399 (T): C 175.333 175.333 173.829 1.504 RESID 399 (T): CA 62.233 62.233 62.973 -0.740 RESID 399 (T): CB 69.833 69.833 69.885 -0.052 RESID 399 (T): H 8.090 8.090 9.300 -1.210 RESID 400 (G): N 111.479 111.479 108.558 2.921 RESID 400 (G): C 174.048 174.048 172.392 1.656 RESID 400 (G): CA 45.439 45.439 45.249 0.190 RESID 400 (G): H 8.524 8.524 8.964 -0.441 RESID 401 (A): N 123.919 123.919 122.673 1.246 RESID 401 (A): HA 4.251 4.251 5.296 -1.045 RESID 401 (A): C 177.942 177.942 176.260 1.682 RESID 401 (A): CA 52.730 52.730 52.009 0.721 RESID 401 (A): CB 19.142 19.142 21.228 -2.086 RESID 401 (A): H 8.179 8.179 9.726 -1.547 RESID 402 (S): N 114.904 114.904 114.969 -0.065 RESID 402 (S): HA 4.448 4.448 5.247 -0.799 RESID 402 (S): C 174.426 174.426 173.876 0.550 RESID 402 (S): CA 58.289 58.289 58.015 0.274 RESID 402 (S): CB 63.772 63.772 65.302 -1.530 RESID 402 (S): H 8.305 8.305 9.341 -1.036 RESID 403 (A): N 125.965 125.965 123.902 2.063 RESID 403 (A): HA 4.399 4.399 5.262 -0.863 RESID 403 (A): C 177.984 177.984 175.959 2.025 RESID 403 (A): CA 52.655 52.655 51.408 1.247 RESID 403 (A): CB 19.138 19.138 21.079 -1.941 RESID 403 (A): H 8.345 8.345 8.894 -0.549 RESID 404 (T): N 112.790 112.790 113.507 -0.717 RESID 404 (T): C 174.420 174.420 173.048 1.372 RESID 404 (T): CA 61.988 61.988 62.175 -0.187 RESID 404 (T): CB 69.688 69.688 69.733 -0.045 RESID 404 (T): H 8.118 8.118 8.101 0.017 RESID 405 (N): N 121.050 121.050 122.731 -1.681 RESID 405 (N): H 8.396 8.396 8.431 -0.035 RESID 407 (C): HA 4.578 4.578 4.657 -0.079 RESID 407 (C): C 174.489 174.489 173.372 1.117 RESID 407 (C): CA 58.713 58.713 59.348 -0.635 RESID 407 (C): CB 28.102 28.102 29.199 -1.097 RESID 408 (E): N 123.021 123.021 124.094 -1.073 RESID 408 (E): C 175.954 175.954 174.662 1.292 RESID 408 (E): CA 56.802 56.802 55.788 1.014 RESID 408 (E): CB 30.328 30.328 32.090 -1.762 RESID 408 (E): H 8.415 8.415 8.805 -0.390 RESID 409 (Y): N 121.015 121.015 117.834 3.181 RESID 409 (Y): HA 4.654 4.654 5.243 -0.589 RESID 409 (Y): C 175.613 175.613 174.310 1.303 RESID 409 (Y): CA 57.669 57.669 57.002 0.667 RESID 409 (Y): CB 38.825 38.825 40.808 -1.983 RESID 409 (Y): H 8.135 8.135 8.694 -0.559 RESID 410 (T): N 116.975 116.975 115.423 1.552 RESID 410 (T): HA 4.306 4.306 4.829 -0.523 RESID 410 (T): C 173.846 173.846 172.699 1.147 RESID 410 (T): CA 61.730 61.730 61.068 0.662 RESID 410 (T): CB 69.914 69.914 70.426 -0.512 RESID 410 (T): H 8.060 8.060 8.837 -0.777 RESID 411 (V): N 122.900 122.900 120.794 2.106 RESID 411 (V): HA 4.053 4.053 4.688 -0.635 RESID 411 (V): C 175.275 175.275 174.157 1.118 RESID 411 (V): CA 61.853 61.853 61.598 0.255 RESID 411 (V): CB 32.976 32.976 34.165 -1.189 RESID 411 (V): H 8.089 8.089 8.815 -0.726 RESID 412 (D): N 125.924 125.924 121.348 4.576 RESID 412 (D): HA 4.850 4.850 4.929 -0.079 RESID 412 (D): CA 51.578 51.578 52.020 -0.442 RESID 412 (D): CB 41.538 41.538 41.760 -0.222 RESID 412 (D): H 8.397 8.397 8.303 0.094 RESID 413 (P): HA 4.386 4.386 4.495 -0.109 RESID 413 (P): C 177.352 177.352 175.900 1.452 RESID 413 (P): CA 63.910 63.910 62.616 1.294 RESID 413 (P): CB 32.268 32.268 32.580 -0.312 RESID 414 (N): N 117.035 117.035 120.153 -3.118 RESID 414 (N): HA 4.677 4.677 4.714 -0.037 RESID 414 (N): C 175.532 175.532 174.898 0.634 RESID 414 (N): CA 53.824 53.824 52.375 1.449 RESID 414 (N): CB 38.728 38.728 40.661 -1.933 RESID 414 (N): H 8.496 8.496 8.576 -0.080 RESID 415 (R): N 121.000 121.000 118.029 2.971 RESID 415 (R): HA 4.244 4.244 4.778 -0.534 RESID 415 (R): C 176.243 176.243 174.247 1.996 RESID 415 (R): CA 56.404 56.404 55.518 0.886 RESID 415 (R): CB 30.637 30.637 31.712 -1.075 RESID 415 (R): H 7.804 7.804 8.471 -0.667 RESID 416 (A): N 124.880 124.880 124.563 0.317 RESID 416 (A): C 177.831 177.831 175.984 1.847 RESID 416 (A): CA 52.957 52.957 52.239 0.718 RESID 416 (A): CB 19.059 19.059 20.290 -1.231 RESID 416 (A): H 8.189 8.189 8.418 -0.229 RESID 417 (A): N 122.614 122.614 127.311 -4.697 RESID 417 (A): HA 4.247 4.247 4.566 -0.319 RESID 417 (A): C 178.024 178.024 176.690 1.334 RESID 417 (A): CA 52.789 52.789 52.212 0.577 RESID 417 (A): CB 19.042 19.042 19.552 -0.510 RESID 417 (A): H 8.169 8.169 8.161 0.008 RESID 418 (E): N 119.500 119.500 121.030 -1.530 RESID 418 (E): HA 4.189 4.189 4.478 -0.289 RESID 418 (E): C 176.266 176.266 175.628 0.638 RESID 418 (E): CA 56.576 56.576 56.323 0.253 RESID 418 (E): CB 30.307 30.307 30.868 -0.561 RESID 418 (E): H 8.184 8.184 8.475 -0.291 RESID 419 (A): N 124.643 124.643 125.454 -0.811 RESID 419 (A): HA 4.250 4.250 4.194 0.056 RESID 419 (A): C 177.488 177.488 175.669 1.819 RESID 419 (A): CA 52.509 52.509 51.573 0.936 RESID 419 (A): CB 19.161 19.161 20.145 -0.984 RESID 419 (A): H 8.135 8.135 8.068 0.067 RESID 420 (R): N 120.003 120.003 123.335 -3.332 RESID 420 (R): HA 4.293 4.293 4.650 -0.357 RESID 420 (R): C 176.297 176.297 175.047 1.250 RESID 420 (R): CA 55.933 55.933 55.123 0.810 RESID 420 (R): CB 30.850 30.850 31.749 -0.899 RESID 420 (R): H 8.135 8.135 8.035 0.100 RESID 421 (W): N 122.280 122.280 123.606 -1.326 RESID 421 (W): HA 4.663 4.663 4.827 -0.164 RESID 421 (W): C 175.856 175.856 175.469 0.387 RESID 421 (W): CA 57.404 57.404 56.362 1.042 RESID 421 (W): CB 29.437 29.437 31.198 -1.762 RESID 421 (W): H 8.159 8.159 8.559 -0.400 RESID 422 (D): N 121.980 121.980 120.098 1.882 RESID 422 (D): HA 4.495 4.495 4.745 -0.250 RESID 422 (D): C 176.184 176.184 175.511 0.673 RESID 422 (D): CA 53.899 53.899 53.964 -0.065 RESID 422 (D): CB 40.948 40.948 41.687 -0.739 RESID 422 (D): H 8.135 8.135 8.492 -0.357 RESID 423 (E): N 121.990 121.990 122.933 -0.943 RESID 423 (E): HA 4.090 4.090 4.286 -0.196 RESID 423 (E): C 176.720 176.720 175.937 0.783 RESID 423 (E): CA 57.169 57.169 56.388 0.781 RESID 423 (E): CB 30.156 30.156 30.045 0.111 RESID 423 (E): H 8.153 8.153 8.844 -0.691 RESID 424 (A): N 123.900 123.900 123.299 0.601 RESID 424 (A): HA 4.280 4.280 4.266 0.014 RESID 424 (A): C 178.095 178.095 177.246 0.849 RESID 424 (A): CA 53.017 53.017 53.062 -0.045 RESID 424 (A): CB 19.086 19.086 18.882 0.204 RESID 424 (A): H 8.243 8.243 7.977 0.266 RESID 425 (S): N 113.881 113.881 116.202 -2.321 RESID 425 (S): HA 4.387 4.387 4.587 -0.200 RESID 425 (S): C 174.338 174.338 173.280 1.058 RESID 425 (S): CA 58.546 58.546 57.142 1.404 RESID 425 (S): CB 63.784 63.784 64.559 -0.775 RESID 425 (S): H 8.063 8.063 8.406 -0.343 RESID 426 (N): N 121.032 121.032 123.970 -2.938 RESID 426 (N): HA 4.706 4.706 4.860 -0.154 RESID 426 (N): C 175.046 175.046 174.595 0.451 RESID 426 (N): CA 53.445 53.445 52.793 0.652 RESID 426 (N): CB 38.847 38.847 38.917 -0.070 RESID 426 (N): H 8.391 8.391 8.477 -0.086 RESID 427 (V): N 119.463 119.463 123.566 -4.103 RESID 427 (V): HA 4.193 4.193 4.345 -0.152 RESID 427 (V): C 176.213 176.213 175.614 0.599 RESID 427 (V): CA 62.449 62.449 61.939 0.510 RESID 427 (V): CB 32.865 32.865 31.938 0.927 RESID 427 (V): H 7.954 7.954 8.403 -0.449 RESID 428 (T): N 118.226 118.226 120.480 -2.254 RESID 428 (T): HA 4.353 4.353 4.487 -0.134 RESID 428 (T): C 174.361 174.361 174.402 -0.041 RESID 428 (T): CA 62.065 62.065 61.266 0.799 RESID 428 (T): CB 69.729 69.729 70.396 -0.667 RESID 428 (T): H 8.225 8.225 8.206 0.019 RESID 429 (I): N 123.910 123.910 124.474 -0.564 RESID 429 (I): HA 4.188 4.188 4.208 -0.020 RESID 429 (I): C 175.774 175.774 175.293 0.481 RESID 429 (I): CA 60.819 60.819 61.263 -0.444 RESID 429 (I): CB 38.719 38.719 38.491 0.228 RESID 429 (I): H 8.148 8.148 8.328 -0.180 RESID 430 (K): N 126.453 126.453 129.083 -2.630 RESID 430 (K): HA 4.434 4.434 4.645 -0.211 RESID 430 (K): C 176.241 176.241 175.253 0.988 RESID 430 (K): CA 55.937 55.937 55.811 0.126 RESID 430 (K): CB 33.164 33.164 33.656 -0.492 RESID 430 (K): H 8.406 8.406 8.558 -0.152 RESID 431 (V): N 122.496 122.496 122.956 -0.460 RESID 431 (V): HA 4.280 4.280 4.424 -0.144 RESID 431 (V): CA 62.303 62.303 62.219 0.084 RESID 431 (V): CB 33.132 33.132 33.984 -0.852 RESID 431 (V): H 8.312 8.312 8.569 -0.257 RESID 432 (S): HA 4.486 4.486 4.756 -0.271 RESID 432 (S): C 173.834 173.834 173.485 0.349 RESID 432 (S): CA 58.650 58.650 58.763 -0.113 RESID 432 (S): CB 64.152 64.152 63.684 0.468 RESID 433 (T): N 114.706 114.706 113.559 1.147 RESID 433 (T): HA 5.446 5.446 4.940 0.506 RESID 433 (T): C 173.979 173.979 174.508 -0.529 RESID 433 (T): CA 60.412 60.412 60.861 -0.449 RESID 433 (T): CB 71.896 71.896 69.827 2.069 RESID 433 (T): H 7.833 7.833 7.586 0.247 RESID 434 (K): N 122.492 122.492 124.576 -2.084 RESID 434 (K): HA 4.709 4.709 4.990 -0.281 RESID 434 (K): C 173.589 173.589 174.645 -1.056 RESID 434 (K): CA 54.375 54.375 52.958 1.417 RESID 434 (K): CB 36.925 36.925 33.978 2.947 RESID 434 (K): H 8.937 8.937 9.128 -0.191 RESID 435 (P): HA 4.267 4.267 4.662 -0.395 RESID 435 (P): C 175.238 175.238 176.601 -1.363 RESID 435 (P): CA 60.923 60.923 62.404 -1.481 RESID 435 (P): CB 31.086 31.086 31.733 -0.647 RESID 436 (C): N 125.422 125.422 125.150 0.272 RESID 436 (C): HA 3.430 3.430 4.267 -0.837 RESID 436 (C): C 176.770 176.770 174.855 1.915 RESID 436 (C): CA 57.016 57.016 57.206 -0.190 RESID 436 (C): CB 31.698 31.698 27.680 4.018 RESID 436 (C): H 7.768 7.768 8.656 -0.888 RESID 437 (P): HA 3.858 3.858 4.068 -0.210 RESID 437 (P): C 173.608 173.608 176.434 -2.826 RESID 437 (P): CA 64.213 64.213 64.481 -0.268 RESID 437 (P): CB 32.449 32.449 31.471 0.978 RESID 438 (K): N 118.600 118.600 118.398 0.202 RESID 438 (K): HA 3.970 3.970 3.956 0.014 RESID 438 (K): C 176.887 176.887 177.490 -0.603 RESID 438 (K): CA 57.687 57.687 57.115 0.572 RESID 438 (K): CB 33.124 33.124 32.850 0.274 RESID 438 (K): H 8.390 8.390 7.600 0.790 RESID 439 (C): N 118.950 118.950 115.332 3.618 RESID 439 (C): HA 4.746 4.746 4.785 -0.039 RESID 439 (C): C 176.650 176.650 174.892 1.758 RESID 439 (C): CA 59.348 59.348 57.392 1.956 RESID 439 (C): CB 31.196 31.196 28.981 2.215 RESID 439 (C): H 8.357 8.357 7.681 0.676 RESID 440 (R): N 117.200 117.200 119.858 -2.658 RESID 440 (R): HA 3.968 3.968 4.165 -0.197 RESID 440 (R): C 175.253 175.253 175.598 -0.345 RESID 440 (R): CA 56.900 56.900 57.100 -0.200 RESID 440 (R): CB 26.041 26.041 27.716 -1.675 RESID 440 (R): H 8.065 8.065 7.860 0.205 RESID 441 (T): N 122.400 122.400 111.885 10.515 RESID 441 (T): HA 4.371 4.371 4.648 -0.277 RESID 441 (T): C 173.702 173.702 172.762 0.940 RESID 441 (T): CA 63.194 63.194 59.661 3.533 RESID 441 (T): CB 68.933 68.933 69.198 -0.265 RESID 441 (T): H 8.643 8.643 7.456 1.187 RESID 442 (P): HA 4.147 4.147 4.724 -0.577 RESID 442 (P): C 176.215 176.215 176.133 0.082 RESID 442 (P): CA 64.197 64.197 62.708 1.489 RESID 442 (P): CB 32.044 32.044 31.225 0.819 RESID 443 (T): N 122.932 122.932 122.263 0.669 RESID 443 (T): HA 4.665 4.665 4.610 0.055 RESID 443 (T): C 172.133 172.133 174.398 -2.265 RESID 443 (T): CA 62.566 62.566 61.875 0.691 RESID 443 (T): CB 71.562 71.562 70.309 1.253 RESID 443 (T): H 9.116 9.116 9.024 0.092 RESID 444 (E): N 126.390 126.390 125.569 0.821 RESID 444 (E): HA 4.942 4.942 4.546 0.396 RESID 444 (E): C 175.292 175.292 176.165 -0.873 RESID 444 (E): CA 55.049 55.049 55.977 -0.928 RESID 444 (E): CB 31.861 31.861 30.853 1.008 RESID 444 (E): H 8.720 8.720 8.796 -0.076 RESID 445 (R): N 123.505 123.505 122.308 1.197 RESID 445 (R): HA 3.711 3.711 4.382 -0.671 RESID 445 (R): C 175.289 175.289 174.625 0.664 RESID 445 (R): CA 55.856 55.856 55.035 0.820 RESID 445 (R): CB 30.675 30.675 30.393 0.282 RESID 445 (R): H 8.157 8.157 8.531 -0.374 RESID 446 (D): N 126.800 126.800 126.528 0.272 RESID 446 (D): HA 4.641 4.641 4.800 -0.159 RESID 446 (D): C 176.020 176.020 176.251 -0.231 RESID 446 (D): CA 52.952 52.952 53.858 -0.906 RESID 446 (D): CB 41.400 41.400 43.033 -1.633 RESID 446 (D): H 8.476 8.476 8.434 0.042 RESID 447 (G): N 111.262 111.262 111.302 -0.040 RESID 447 (G): C 174.073 174.073 173.965 0.108 RESID 447 (G): CA 45.832 45.832 45.421 0.411 RESID 447 (G): H 8.056 8.056 8.571 -0.515 RESID 448 (G): N 108.655 108.655 108.807 -0.152 RESID 448 (G): C 174.020 174.020 174.451 -0.431 RESID 448 (G): CA 45.267 45.267 44.525 0.742 RESID 448 (G): H 8.380 8.380 8.283 0.097 RESID 449 (C): N 120.628 120.628 117.306 3.322 RESID 449 (C): HA 3.997 3.997 4.539 -0.542 RESID 449 (C): C 174.855 174.855 175.630 -0.775 RESID 449 (C): CA 59.291 59.291 57.621 1.670 RESID 449 (C): CB 28.000 28.000 29.388 -1.388 RESID 449 (C): H 7.832 7.832 7.560 0.272 RESID 450 (M): N 123.947 123.947 119.127 4.820 RESID 450 (M): HA 4.551 4.551 4.196 0.355 RESID 450 (M): C 174.658 174.658 175.615 -0.957 RESID 450 (M): CA 54.970 54.970 56.107 -1.137 RESID 450 (M): CB 34.100 34.100 32.360 1.740 RESID 450 (M): H 8.916 8.916 8.357 0.559 RESID 451 (H): N 120.490 120.490 120.585 -0.095 RESID 451 (H): HA 3.679 3.679 4.729 -1.050 RESID 451 (H): C 172.443 172.443 174.420 -1.977 RESID 451 (H): CA 53.812 53.812 54.811 -0.999 RESID 451 (H): CB 28.900 28.900 29.311 -0.411 RESID 451 (H): H 7.557 7.557 7.857 -0.300 RESID 452 (M): N 128.800 128.800 125.831 2.969 RESID 452 (M): HA 4.320 4.320 4.806 -0.485 RESID 452 (M): C 175.479 175.479 174.041 1.438 RESID 452 (M): CA 52.589 52.589 54.317 -1.728 RESID 452 (M): CB 28.074 28.074 33.693 -5.619 RESID 452 (M): H 9.087 9.087 7.826 1.261 RESID 453 (V): N 122.200 122.200 123.989 -1.789 RESID 453 (V): HA 4.794 4.794 4.147 0.647 RESID 453 (V): C 175.476 175.476 176.023 -0.547 RESID 453 (V): CA 61.380 61.380 61.243 0.137 RESID 453 (V): CB 33.089 33.089 32.550 0.539 RESID 453 (V): H 8.016 8.016 8.171 -0.155 RESID 454 (C): N 130.353 130.353 128.901 1.452 RESID 454 (C): HA 4.595 4.595 4.545 0.050 RESID 454 (C): C 177.833 177.833 174.422 3.411 RESID 454 (C): CA 61.571 61.571 59.590 1.981 RESID 454 (C): CB 32.045 32.045 26.288 5.757 RESID 454 (C): H 8.989 8.989 8.916 0.073 RESID 455 (T): N 119.000 119.000 123.445 -4.445 RESID 455 (T): HA 4.393 4.393 4.347 0.046 RESID 455 (T): C 175.264 175.264 173.733 1.531 RESID 455 (T): CA 61.644 61.644 62.379 -0.735 RESID 455 (T): CB 69.400 69.400 68.189 1.211 RESID 455 (T): H 8.533 8.533 8.424 0.109 RESID 456 (R): N 128.900 128.900 128.322 0.578 RESID 456 (R): HA 4.225 4.225 4.556 -0.331 RESID 456 (R): C 177.782 177.782 174.993 2.789 RESID 456 (R): CA 56.950 56.950 54.512 2.438 RESID 456 (R): CB 30.050 30.050 33.804 -3.754 RESID 456 (R): H 9.036 9.036 7.726 1.310 RESID 457 (A): N 133.152 133.152 126.284 6.868 RESID 457 (A): HA 4.146 4.146 4.258 -0.112 RESID 457 (A): C 178.757 178.757 177.531 1.226 RESID 457 (A): CA 53.929 53.929 52.670 1.259 RESID 457 (A): CB 17.710 17.710 17.593 0.117 RESID 457 (A): H 9.042 9.042 8.713 0.329 RESID 458 (G): N 111.200 111.200 111.070 0.130 RESID 458 (G): C 173.558 173.558 173.575 -0.017 RESID 458 (G): CA 45.436 45.436 44.636 0.800 RESID 458 (G): H 8.830 8.830 8.300 0.530 RESID 459 (C): N 123.040 123.040 118.787 4.253 RESID 459 (C): HA 4.622 4.622 4.855 -0.233 RESID 459 (C): C 176.591 176.591 174.442 2.149 RESID 459 (C): CA 60.499 60.499 59.363 1.136 RESID 459 (C): CB 30.174 30.174 29.270 0.904 RESID 459 (C): H 8.042 8.042 8.037 0.005 RESID 460 (G): N 104.500 104.500 111.319 -6.819 RESID 460 (G): C 173.716 173.716 174.192 -0.476 RESID 460 (G): CA 46.008 46.008 45.631 0.377 RESID 460 (G): H 7.705 7.705 8.138 -0.433 RESID 461 (F): N 124.949 124.949 121.315 3.634 RESID 461 (F): HA 4.580 4.580 4.549 0.031 RESID 461 (F): C 174.447 174.447 174.622 -0.175 RESID 461 (F): CA 59.946 59.946 58.554 1.392 RESID 461 (F): CB 41.300 41.300 40.582 0.718 RESID 461 (F): H 8.947 8.947 7.624 1.323 RESID 462 (E): N 125.272 125.272 126.714 -1.442 RESID 462 (E): HA 5.721 5.721 4.701 1.020 RESID 462 (E): C 176.067 176.067 175.112 0.955 RESID 462 (E): CA 54.624 54.624 55.356 -0.732 RESID 462 (E): CB 31.255 31.255 31.868 -0.613 RESID 462 (E): H 7.799 7.799 8.245 -0.446 RESID 463 (W): N 121.524 121.524 119.152 2.372 RESID 463 (W): HA 5.506 5.506 5.135 0.371 RESID 463 (W): C 172.844 172.844 175.241 -2.397 RESID 463 (W): CA 53.771 53.771 55.628 -1.857 RESID 463 (W): CB 31.736 31.736 30.911 0.825 RESID 463 (W): H 9.300 9.300 8.127 1.173 RESID 464 (C): N 120.868 120.868 120.922 -0.054 RESID 464 (C): HA 5.416 5.416 4.896 0.520 RESID 464 (C): C 177.213 177.213 176.356 0.857 RESID 464 (C): CA 57.776 57.776 60.122 -2.346 RESID 464 (C): CB 32.930 32.930 28.045 4.885 RESID 464 (C): H 8.752 8.752 8.974 -0.222 RESID 465 (W): N 131.209 131.209 126.749 4.460 RESID 465 (W): HA 4.427 4.427 4.324 0.103 RESID 465 (W): C 176.051 176.051 176.113 -0.062 RESID 465 (W): CA 60.763 60.763 60.102 0.661 RESID 465 (W): CB 31.126 31.126 29.375 1.751 RESID 465 (W): H 9.809 9.809 8.931 0.878 RESID 466 (V): N 118.233 118.233 119.573 -1.340 RESID 466 (V): HA 3.624 3.624 3.725 -0.101 RESID 466 (V): C 178.943 178.943 177.025 1.918 RESID 466 (V): CA 65.602 65.602 63.565 2.037 RESID 466 (V): CB 33.172 33.172 30.893 2.279 RESID 466 (V): H 8.627 8.627 7.812 0.815 RESID 467 (C): HA 3.431 3.431 4.705 -1.274 RESID 467 (C): CA 56.999 56.999 57.327 -0.328 RESID 467 (C): CB 31.870 31.870 28.360 3.510 RESID 467 (C): H 7.820 7.820 7.777 0.043 RESID 468 (Q): HA 4.036 4.036 4.515 -0.479 RESID 468 (Q): CA 58.051 58.051 56.335 1.716 RESID 468 (Q): CB 26.476 26.476 28.701 -2.225 RESID 469 (T): HA 4.685 4.685 4.644 0.041 RESID 469 (T): C 173.351 173.351 172.655 0.696 RESID 469 (T): CA 59.176 59.176 60.524 -1.348 RESID 469 (T): CB 71.775 71.775 69.874 1.901 RESID 470 (E): N 120.940 120.940 120.963 -0.023 RESID 470 (E): HA 4.293 4.293 4.795 -0.502 RESID 470 (E): C 175.539 175.539 176.209 -0.670 RESID 470 (E): CA 57.015 57.015 54.956 2.059 RESID 470 (E): CB 29.965 29.965 31.835 -1.870 RESID 470 (E): H 8.912 8.912 8.478 0.434 RESID 471 (W): N 126.998 126.998 121.108 5.890 RESID 471 (W): HA 4.293 4.293 4.451 -0.158 RESID 471 (W): C 175.408 175.408 175.307 0.101 RESID 471 (W): CA 58.220 58.220 56.860 1.360 RESID 471 (W): CB 29.500 29.500 28.518 0.982 RESID 471 (W): H 8.350 8.350 8.056 0.294 RESID 472 (T): N 117.480 117.480 117.840 -0.360 RESID 472 (T): HA 4.444 4.444 4.311 0.133 RESID 472 (T): CA 58.930 58.930 59.950 -1.020 RESID 472 (T): H 8.069 8.069 7.458 0.611 RESID 473 (R): HA 3.773 3.773 4.134 -0.361 RESID 473 (R): C 178.053 178.053 178.000 0.053 RESID 473 (R): CA 58.088 58.088 58.390 -0.302 RESID 473 (R): CB 29.426 29.426 30.290 -0.863 RESID 474 (D): N 119.900 119.900 121.789 -1.889 RESID 474 (D): HA 4.215 4.215 4.489 -0.274 RESID 474 (D): C 178.197 178.197 176.800 1.397 RESID 474 (D): CA 56.802 56.802 57.035 -0.234 RESID 474 (D): CB 40.182 40.182 40.950 -0.768 RESID 474 (D): H 7.718 7.718 7.828 -0.110 RESID 475 (C): N 121.000 121.000 116.503 4.497 RESID 475 (C): HA 3.367 3.367 4.726 -1.359 RESID 475 (C): CA 64.533 64.533 58.063 6.470 RESID 475 (C): CB 29.092 29.092 25.837 3.255 RESID 475 (C): H 6.953 6.953 8.385 -1.432 RESID 476 (M): HA 4.021 4.021 4.085 -0.064 RESID 476 (M): CA 58.010 58.010 57.641 0.369 RESID 476 (M): CB 32.550 32.550 32.710 -0.160 RESID 477 (G): N 111.938 111.938 104.765 7.173 RESID 477 (G): C 174.406 174.406 173.898 0.508 RESID 477 (G): CA 45.616 45.616 44.991 0.625 RESID 477 (G): H 9.155 9.155 7.776 1.379 RESID 478 (A): N 121.900 121.900 124.510 -2.610 RESID 478 (A): HA 4.291 4.291 4.266 0.025 RESID 478 (A): C 178.196 178.196 177.771 0.425 RESID 478 (A): CA 53.440 53.440 54.467 -1.027 RESID 478 (A): CB 20.390 20.390 19.284 1.106 RESID 478 (A): H 7.347 7.347 8.191 -0.844 RESID 479 (H): N 115.200 115.200 111.518 3.682 RESID 479 (H): HA 4.903 4.903 4.874 0.029 RESID 479 (H): C 173.325 173.325 175.187 -1.862 RESID 479 (H): CA 54.526 54.526 54.702 -0.176 RESID 479 (H): CB 27.600 27.600 29.815 -2.215 RESID 479 (H): H 8.297 8.297 8.006 0.291 RESID 480 (W): N 121.780 121.780 123.320 -1.540 RESID 480 (W): HA 4.295 4.295 4.348 -0.053 RESID 480 (W): C 175.568 175.568 174.488 1.080 RESID 480 (W): CA 58.358 58.358 56.942 1.416 RESID 480 (W): CB 29.550 29.550 27.085 2.465 RESID 480 (W): H 8.081 8.081 7.633 0.448 RESID 481 (F): HA 4.845 4.845 4.710 0.135 RESID 481 (F): C 175.126 175.126 174.886 0.240 RESID 481 (F): CA 56.471 56.471 57.858 -1.387 RESID 481 (F): CB 41.006 41.006 40.109 0.897 N HA C CA CB H RESID 344 (Y): 0.868 -0.124 0.561 0.093 -0.414 -0.372 RESID 345 (V): 4.209 0.145 1.704 0.089 0.961 0.061 RESID 346 (L): 5.384 -0.417 1.351 0.807 0.013 0.342 RESID 347 (Q): -3.766 -0.148 0.107 -0.138 -0.135 -0.365 RESID 348 (A): 1.272 -0.301 0.973 0.912 -0.460 0.201 RESID 349 (G): -0.875 ----- 1.280 -0.377 ----- -0.339 RESID 350 (G): 0.574 ----- 0.590 0.342 ----- 0.485 RESID 351 (V): -1.536 -0.361 -1.119 1.274 -0.797 -0.532 RESID 352 (L): 4.746 0.015 0.776 0.290 -2.266 -0.147 RESID 353 (C): 3.266 -0.185 2.135 0.595 4.320 0.119 RESID 354 (P): ----- 0.264 1.192 -0.442 1.116 ----- RESID 355 (Q): 7.276 -0.128 0.082 0.962 0.167 1.569 RESID 357 (G): ----- ----- -1.095 0.726 ----- ----- RESID 358 (C): 4.050 -0.338 0.142 1.111 0.293 0.134 RESID 359 (G): -5.695 ----- -1.203 -0.302 ----- -0.433 RESID 360 (M): 1.584 0.145 -1.932 -1.655 -0.437 0.695 RESID 361 (G): 4.311 ----- 0.607 1.327 ----- 0.342 RESID 362 (L): 0.278 -0.126 0.117 1.185 1.910 0.048 RESID 363 (L): -2.689 0.228 -0.190 -0.178 -1.259 -0.276 RESID 364 (V): -6.517 0.309 0.255 -1.130 4.407 -0.386 RESID 365 (E): -0.739 0.041 -0.781 0.923 0.019 1.232 RESID 366 (P): ----- -0.084 0.165 -0.252 0.151 ----- RESID 367 (D): 0.475 -0.112 -0.208 0.754 -1.072 -0.041 RESID 368 (C): -0.991 0.035 -1.231 0.339 0.375 -0.178 RESID 369 (R): ----- -0.119 -0.821 1.500 2.265 ----- RESID 370 (K): 1.223 0.035 1.311 0.667 -2.172 0.373 RESID 371 (V): 3.377 -0.136 -0.282 -0.094 -0.061 -0.016 RESID 372 (T): -3.448 -0.002 0.511 -0.706 -1.039 -0.174 RESID 373 (C): 4.378 0.166 0.945 0.223 3.444 0.337 RESID 374 (Q): 1.744 -0.298 0.561 0.665 1.018 -0.643 RESID 375 (N): -2.739 0.150 -1.267 -1.092 0.297 0.373 RESID 376 (G): 2.220 ----- 0.088 1.012 ----- -0.551 RESID 377 (C): 12.069 -0.196 2.705 1.773 3.522 1.698 RESID 378 (G): 6.600 ----- 0.926 0.187 ----- 0.532 RESID 379 (Y): 1.596 -0.320 -0.103 1.551 -1.465 0.827 RESID 380 (V): 1.431 -0.210 1.735 0.104 -0.180 -0.573 RESID 381 (F): 2.661 0.206 -0.211 -0.213 2.038 1.404 RESID 382 (C): -0.048 0.185 1.403 -0.506 2.530 0.186 RESID 383 (R): 8.594 -0.363 -1.029 0.847 0.915 0.859 RESID 384 (N): 0.114 -0.048 1.063 1.766 -0.218 0.523 RESID 385 (C): 1.883 0.048 1.925 1.162 1.988 0.106 RESID 386 (L): 0.711 -0.436 -1.350 2.755 -3.391 0.078 RESID 387 (Q): -2.571 0.441 -1.511 -1.632 1.815 0.578 RESID 388 (G): -1.859 ----- -0.256 1.022 ----- 0.369 RESID 389 (Y): 5.346 -0.534 -1.227 4.322 0.349 -0.387 RESID 390 (H): -4.539 -0.050 -0.432 -2.674 0.153 -2.391 RESID 391 (I): 1.560 -0.110 2.293 0.584 -0.394 0.176 RESID 392 (G): 0.838 ----- -0.354 0.577 ----- 0.244 RESID 393 (E): -2.074 -0.381 1.123 1.320 -1.548 -0.046 RESID 394 (C): 2.367 -0.915 0.039 1.007 3.139 -0.172 RESID 395 (L): 0.383 -0.182 -0.388 -1.535 -0.202 0.070 RESID 396 (P): ----- -0.495 1.538 0.674 -1.121 ----- RESID 397 (E): 3.524 -0.594 1.728 1.384 -1.553 -0.288 RESID 398 (G): -0.290 ----- 0.867 0.355 ----- -0.312 RESID 399 (T): 2.222 -0.445 1.504 -0.740 -0.052 -1.210 RESID 400 (G): 2.921 ----- 1.656 0.190 ----- -0.441 RESID 401 (A): 1.246 -1.045 1.682 0.721 -2.086 -1.547 RESID 402 (S): -0.065 -0.799 0.550 0.274 -1.530 -1.036 RESID 403 (A): 2.063 -0.863 2.025 1.247 -1.941 -0.549 RESID 404 (T): -0.717 ----- 1.372 -0.187 -0.045 0.017 RESID 405 (N): -1.681 ----- ----- ----- ----- -0.035 RESID 407 (C): ----- -0.079 1.117 -0.635 -1.097 ----- RESID 408 (E): -1.073 ----- 1.292 1.014 -1.762 -0.390 RESID 409 (Y): 3.181 -0.589 1.303 0.667 -1.983 -0.559 RESID 410 (T): 1.552 -0.523 1.147 0.662 -0.512 -0.777 RESID 411 (V): 2.106 -0.635 1.118 0.255 -1.189 -0.726 RESID 412 (D): 4.576 -0.079 ----- -0.442 -0.222 0.094 RESID 413 (P): ----- -0.109 1.452 1.294 -0.312 ----- RESID 414 (N): -3.118 -0.037 0.634 1.449 -1.933 -0.080 RESID 415 (R): 2.971 -0.534 1.996 0.886 -1.075 -0.667 RESID 416 (A): 0.317 ----- 1.847 0.718 -1.231 -0.229 RESID 417 (A): -4.697 -0.319 1.334 0.577 -0.510 0.008 RESID 418 (E): -1.530 -0.289 0.638 0.253 -0.561 -0.291 RESID 419 (A): -0.811 0.056 1.819 0.936 -0.984 0.067 RESID 420 (R): -3.332 -0.357 1.250 0.810 -0.899 0.100 RESID 421 (W): -1.326 -0.164 0.387 1.042 -1.762 -0.400 RESID 422 (D): 1.882 -0.250 0.673 -0.065 -0.739 -0.357 RESID 423 (E): -0.943 -0.196 0.783 0.781 0.111 -0.691 RESID 424 (A): 0.601 0.014 0.849 -0.045 0.204 0.266 RESID 425 (S): -2.321 -0.200 1.058 1.404 -0.775 -0.343 RESID 426 (N): -2.938 -0.154 0.451 0.652 -0.070 -0.086 RESID 427 (V): -4.103 -0.152 0.599 0.510 0.927 -0.449 RESID 428 (T): -2.254 -0.134 -0.041 0.799 -0.667 0.019 RESID 429 (I): -0.564 -0.020 0.481 -0.444 0.228 -0.180 RESID 430 (K): -2.630 -0.211 0.988 0.126 -0.492 -0.152 RESID 431 (V): -0.460 -0.144 ----- 0.084 -0.852 -0.257 RESID 432 (S): ----- -0.271 0.349 -0.113 0.468 ----- RESID 433 (T): 1.147 0.506 -0.529 -0.449 2.069 0.247 RESID 434 (K): -2.084 -0.281 -1.056 1.417 2.947 -0.191 RESID 435 (P): ----- -0.395 -1.363 -1.481 -0.647 ----- RESID 436 (C): 0.272 -0.837 1.915 -0.190 4.018 -0.888 RESID 437 (P): ----- -0.210 -2.826 -0.268 0.978 ----- RESID 438 (K): 0.202 0.014 -0.603 0.572 0.274 0.790 RESID 439 (C): 3.618 -0.039 1.758 1.956 2.215 0.676 RESID 440 (R): -2.658 -0.197 -0.345 -0.200 -1.675 0.205 RESID 441 (T): 10.515 -0.277 0.940 3.533 -0.265 1.187 RESID 442 (P): ----- -0.577 0.082 1.489 0.819 ----- RESID 443 (T): 0.669 0.055 -2.265 0.691 1.253 0.092 RESID 444 (E): 0.821 0.396 -0.873 -0.928 1.008 -0.076 RESID 445 (R): 1.197 -0.671 0.664 0.820 0.282 -0.374 RESID 446 (D): 0.272 -0.159 -0.231 -0.906 -1.633 0.042 RESID 447 (G): -0.040 ----- 0.108 0.411 ----- -0.515 RESID 448 (G): -0.152 ----- -0.431 0.742 ----- 0.097 RESID 449 (C): 3.322 -0.542 -0.775 1.670 -1.388 0.272 RESID 450 (M): 4.820 0.355 -0.957 -1.137 1.740 0.559 RESID 451 (H): -0.095 -1.050 -1.977 -0.999 -0.411 -0.300 RESID 452 (M): 2.969 -0.485 1.438 -1.728 -5.619 1.261 RESID 453 (V): -1.789 0.647 -0.547 0.137 0.539 -0.155 RESID 454 (C): 1.452 0.050 3.411 1.981 5.757 0.073 RESID 455 (T): -4.445 0.046 1.531 -0.735 1.211 0.109 RESID 456 (R): 0.578 -0.331 2.789 2.438 -3.754 1.310 RESID 457 (A): 6.868 -0.112 1.226 1.259 0.117 0.329 RESID 458 (G): 0.130 ----- -0.017 0.800 ----- 0.530 RESID 459 (C): 4.253 -0.233 2.149 1.136 0.904 0.005 RESID 460 (G): -6.819 ----- -0.476 0.377 ----- -0.433 RESID 461 (F): 3.634 0.031 -0.175 1.392 0.718 1.323 RESID 462 (E): -1.442 1.020 0.955 -0.732 -0.613 -0.446 RESID 463 (W): 2.372 0.371 -2.397 -1.857 0.825 1.173 RESID 464 (C): -0.054 0.520 0.857 -2.346 4.885 -0.222 RESID 465 (W): 4.460 0.103 -0.062 0.661 1.751 0.878 RESID 466 (V): -1.340 -0.101 1.918 2.037 2.279 0.815 RESID 467 (C): ----- -1.274 ----- -0.328 3.510 0.043 RESID 468 (Q): ----- -0.479 ----- 1.716 -2.225 ----- RESID 469 (T): ----- 0.041 0.696 -1.348 1.901 ----- RESID 470 (E): -0.023 -0.502 -0.670 2.059 -1.870 0.434 RESID 471 (W): 5.890 -0.158 0.101 1.360 0.982 0.294 RESID 472 (T): -0.360 0.133 ----- -1.020 ----- 0.611 RESID 473 (R): ----- -0.361 0.053 -0.302 -0.863 ----- RESID 474 (D): -1.889 -0.274 1.397 -0.234 -0.768 -0.110 RESID 475 (C): 4.497 -1.359 ----- 6.470 3.255 -1.432 RESID 476 (M): ----- -0.064 ----- 0.369 -0.160 ----- RESID 477 (G): 7.173 ----- 0.508 0.625 ----- 1.379 RESID 478 (A): -2.610 0.025 0.425 -1.027 1.106 -0.844 RESID 479 (H): 3.682 0.029 -1.862 -0.176 -2.215 0.291 RESID 480 (W): -1.540 -0.053 1.080 1.416 2.465 0.448 RESID 481 (F): ----- 0.135 0.240 -1.387 0.897 ----- DATA CS_STAT_INFO N RMS: 3.365 ppm Count: 120 Average Difference: -0.828 +/- 3.275 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 146 Average Difference: 0.149 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.232 ppm Count: 129 Average Difference: -0.432 +/- 1.158 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 136 Average Difference: -0.441 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.809 ppm Count: 119 Average Difference: -0.167 +/- 1.809 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 121 Average Difference: -0.031 +/- 0.637 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 125.859 -4.814 RESID 343 (E): HA 4.165 4.165 4.412 -0.247 RESID 343 (E): C 176.529 176.529 174.608 1.921 RESID 343 (E): CA 57.162 57.162 56.710 0.452 RESID 343 (E): CB 30.204 30.204 30.391 -0.187 RESID 343 (E): H 8.293 8.293 8.216 0.077 RESID 344 (Y): N 121.000 121.000 122.356 -1.356 RESID 344 (Y): HA 4.538 4.538 4.616 -0.078 RESID 344 (Y): C 175.897 175.897 175.887 0.010 RESID 344 (Y): CA 58.179 58.179 58.299 -0.120 RESID 344 (Y): CB 38.600 38.600 38.455 0.145 RESID 344 (Y): H 8.040 8.040 8.439 -0.399 RESID 345 (V): N 121.900 121.900 126.772 -4.872 RESID 345 (V): HA 3.939 3.939 4.373 -0.434 RESID 345 (V): C 176.143 176.143 174.927 1.216 RESID 345 (V): CA 62.867 62.867 61.676 1.191 RESID 345 (V): CB 32.799 32.799 32.697 0.102 RESID 345 (V): H 7.856 7.856 8.598 -0.742 RESID 346 (L): N 124.950 124.950 129.641 -4.691 RESID 346 (L): HA 4.243 4.243 4.641 -0.398 RESID 346 (L): C 177.747 177.747 175.956 1.791 RESID 346 (L): CA 55.500 55.500 54.232 1.268 RESID 346 (L): CB 42.252 42.252 42.041 0.211 RESID 346 (L): H 8.127 8.127 8.621 -0.494 RESID 347 (Q): N 121.452 121.452 124.825 -3.373 RESID 347 (Q): HA 4.286 4.286 4.460 -0.174 RESID 347 (Q): C 175.833 175.833 174.849 0.984 RESID 347 (Q): CA 55.988 55.988 55.552 0.436 RESID 347 (Q): CB 29.375 29.375 29.302 0.073 RESID 347 (Q): H 8.270 8.270 8.676 -0.406 RESID 348 (A): N 124.466 124.466 127.413 -2.947 RESID 348 (A): HA 4.321 4.321 4.819 -0.498 RESID 348 (A): C 177.929 177.929 176.292 1.637 RESID 348 (A): CA 52.703 52.703 51.341 1.362 RESID 348 (A): CB 19.002 19.002 20.559 -1.557 RESID 348 (A): H 8.227 8.227 8.651 -0.424 RESID 349 (G): N 108.193 108.193 106.694 1.499 RESID 349 (G): C 174.269 174.269 173.233 1.036 RESID 349 (G): CA 45.227 45.227 44.777 0.450 RESID 349 (G): H 8.298 8.298 8.471 -0.173 RESID 350 (G): N 108.073 108.073 107.744 0.329 RESID 350 (G): C 172.979 172.979 172.435 0.544 RESID 350 (G): CA 44.935 44.935 45.173 -0.238 RESID 350 (G): H 8.156 8.156 7.984 0.172 RESID 351 (V): N 119.058 119.058 117.672 1.386 RESID 351 (V): HA 4.416 4.416 4.604 -0.188 RESID 351 (V): C 173.412 173.412 173.742 -0.330 RESID 351 (V): CA 60.663 60.663 60.523 0.140 RESID 351 (V): CB 34.866 34.866 36.452 -1.586 RESID 351 (V): H 8.541 8.541 8.802 -0.261 RESID 352 (L): N 125.800 125.800 121.562 4.238 RESID 352 (L): HA 4.765 4.765 4.698 0.067 RESID 352 (L): C 176.218 176.218 175.087 1.131 RESID 352 (L): CA 53.341 53.341 53.266 0.075 RESID 352 (L): CB 42.706 42.706 45.229 -2.523 RESID 352 (L): H 8.151 8.151 8.280 -0.129 RESID 353 (C): N 126.825 126.825 123.134 3.691 RESID 353 (C): HA 4.107 4.107 3.749 0.358 RESID 353 (C): C 176.655 176.655 174.262 2.393 RESID 353 (C): CA 57.731 57.731 57.106 0.625 RESID 353 (C): CB 31.865 31.865 27.557 4.308 RESID 353 (C): H 8.794 8.794 8.644 0.150 RESID 354 (P): HA 4.420 4.420 3.958 0.462 RESID 354 (P): C 177.512 177.512 175.971 1.541 RESID 354 (P): CA 62.992 62.992 62.877 0.115 RESID 354 (P): CB 32.567 32.567 31.087 1.480 RESID 355 (Q): N 126.800 126.800 118.956 7.844 RESID 355 (Q): HA 4.275 4.275 4.347 -0.072 RESID 355 (Q): C 175.516 175.516 176.513 -0.997 RESID 355 (Q): CA 54.793 54.793 54.081 0.712 RESID 355 (Q): CB 28.547 28.547 29.033 -0.486 RESID 355 (Q): H 9.033 9.033 6.923 2.110 RESID 357 (G): C 173.229 173.229 174.067 -0.838 RESID 357 (G): CA 45.254 45.254 44.371 0.883 RESID 358 (C): N 123.500 123.500 119.310 4.190 RESID 358 (C): HA 4.533 4.533 4.879 -0.346 RESID 358 (C): C 176.157 176.157 175.834 0.323 RESID 358 (C): CA 60.268 60.268 59.200 1.068 RESID 358 (C): CB 29.375 29.375 29.083 0.292 RESID 358 (C): H 7.720 7.720 7.924 -0.204 RESID 359 (G): N 104.400 104.400 111.018 -6.618 RESID 359 (G): C 174.080 174.080 175.317 -1.237 RESID 359 (G): CA 46.064 46.064 46.400 -0.336 RESID 359 (G): H 7.756 7.756 8.330 -0.574 RESID 360 (M): N 121.300 121.300 119.311 1.989 RESID 360 (M): HA 4.343 4.343 4.358 -0.015 RESID 360 (M): C 175.641 175.641 177.691 -2.050 RESID 360 (M): CA 55.923 55.923 55.750 0.173 RESID 360 (M): CB 33.091 33.091 33.112 -0.021 RESID 360 (M): H 8.229 8.229 7.602 0.627 RESID 361 (G): N 109.000 109.000 107.132 1.868 RESID 361 (G): C 173.774 173.774 173.178 0.596 RESID 361 (G): CA 45.838 45.838 44.307 1.531 RESID 361 (G): H 8.347 8.347 7.696 0.651 RESID 362 (L): N 126.725 126.725 125.139 1.586 RESID 362 (L): HA 4.675 4.675 4.803 -0.128 RESID 362 (L): C 175.865 175.865 175.888 -0.023 RESID 362 (L): CA 54.190 54.190 53.153 1.037 RESID 362 (L): CB 44.050 44.050 43.176 0.874 RESID 362 (L): H 8.935 8.935 8.862 0.073 RESID 363 (L): N 123.742 123.742 124.399 -0.657 RESID 363 (L): HA 4.677 4.677 4.631 0.046 RESID 363 (L): C 176.162 176.162 175.701 0.461 RESID 363 (L): CA 54.342 54.342 53.291 1.052 RESID 363 (L): CB 42.210 42.210 44.492 -2.281 RESID 363 (L): H 8.481 8.481 8.625 -0.144 RESID 364 (V): N 120.980 120.980 127.485 -6.505 RESID 364 (V): HA 4.397 4.397 3.935 0.462 RESID 364 (V): C 175.592 175.592 175.538 0.054 RESID 364 (V): CA 60.460 60.460 62.429 -1.969 RESID 364 (V): CB 34.125 34.125 30.168 3.958 RESID 364 (V): H 8.155 8.155 8.237 -0.082 RESID 365 (E): N 126.950 126.950 128.472 -1.522 RESID 365 (E): HA 4.610 4.610 4.683 -0.073 RESID 365 (E): C 175.427 175.427 176.527 -1.100 RESID 365 (E): CA 54.551 54.551 53.475 1.075 RESID 365 (E): CB 29.780 29.780 30.090 -0.309 RESID 365 (E): H 8.900 8.900 7.687 1.213 RESID 366 (P): HA 4.262 4.262 4.271 -0.009 RESID 366 (P): C 177.013 177.013 176.508 0.505 RESID 366 (P): CA 64.463 64.463 64.655 -0.192 RESID 366 (P): CB 32.048 32.048 31.812 0.236 RESID 367 (D): N 115.459 115.459 115.433 0.026 RESID 367 (D): HA 4.495 4.495 4.559 -0.064 RESID 367 (D): C 175.123 175.123 175.907 -0.784 RESID 367 (D): CA 54.503 54.503 53.085 1.418 RESID 367 (D): CB 40.123 40.123 39.870 0.254 RESID 367 (D): H 8.439 8.439 8.385 0.054 RESID 368 (C): N 118.700 118.700 122.736 -4.036 RESID 368 (C): HA 4.570 4.570 4.496 0.074 RESID 368 (C): C 173.806 173.806 174.749 -0.943 RESID 368 (C): CA 58.581 58.581 57.559 1.022 RESID 368 (C): CB 28.450 28.450 26.773 1.677 RESID 368 (C): H 7.515 7.515 7.809 -0.294 RESID 369 (R): HA 4.265 4.265 4.240 0.025 RESID 369 (R): C 174.908 174.908 175.629 -0.721 RESID 369 (R): CA 57.669 57.669 57.323 0.346 RESID 369 (R): CB 32.274 32.274 30.191 2.083 RESID 370 (K): N 121.022 121.022 119.512 1.510 RESID 370 (K): HA 4.170 4.170 4.737 -0.567 RESID 370 (K): C 174.868 174.868 174.860 0.008 RESID 370 (K): CA 56.554 56.554 54.862 1.692 RESID 370 (K): CB 33.140 33.140 34.409 -1.269 RESID 370 (K): H 7.740 7.740 7.832 -0.092 RESID 371 (V): N 128.362 128.362 127.293 1.069 RESID 371 (V): HA 4.133 4.133 4.035 0.098 RESID 371 (V): C 173.402 173.402 174.760 -1.358 RESID 371 (V): CA 60.777 60.777 61.502 -0.725 RESID 371 (V): CB 33.000 33.000 32.276 0.724 RESID 371 (V): H 8.647 8.647 8.464 0.183 RESID 372 (T): N 119.667 119.667 124.437 -4.770 RESID 372 (T): HA 5.032 5.032 4.984 0.048 RESID 372 (T): C 174.339 174.339 173.573 0.766 RESID 372 (T): CA 60.881 60.881 61.370 -0.489 RESID 372 (T): CB 70.471 70.471 71.547 -1.076 RESID 372 (T): H 8.087 8.087 7.983 0.104 RESID 373 (C): N 132.554 132.554 127.805 4.749 RESID 373 (C): HA 4.802 4.802 4.523 0.279 RESID 373 (C): C 176.791 176.791 175.545 1.246 RESID 373 (C): CA 58.504 58.504 59.335 -0.831 RESID 373 (C): CB 28.311 28.311 24.951 3.360 RESID 373 (C): H 9.322 9.322 9.098 0.224 RESID 374 (Q): N 125.890 125.890 125.671 0.219 RESID 374 (Q): HA 4.000 4.000 4.287 -0.287 RESID 374 (Q): C 176.827 176.827 177.333 -0.506 RESID 374 (Q): CA 58.300 58.300 57.835 0.465 RESID 374 (Q): CB 29.664 29.664 29.053 0.611 RESID 374 (Q): H 7.856 7.856 8.300 -0.444 RESID 375 (N): N 115.342 115.342 117.633 -2.291 RESID 375 (N): HA 4.887 4.887 4.702 0.185 RESID 375 (N): C 174.049 174.049 176.162 -2.113 RESID 375 (N): CA 53.047 53.047 54.037 -0.990 RESID 375 (N): CB 38.916 38.916 38.801 0.115 RESID 375 (N): H 8.913 8.913 8.430 0.483 RESID 376 (G): N 109.098 109.098 107.575 1.523 RESID 376 (G): C 174.110 174.110 173.953 0.157 RESID 376 (G): CA 46.386 46.386 45.305 1.081 RESID 376 (G): H 7.162 7.162 8.346 -1.184 RESID 377 (C): N 132.546 132.546 116.749 15.797 RESID 377 (C): HA 4.764 4.764 4.772 -0.008 RESID 377 (C): C 177.355 177.355 174.280 3.075 RESID 377 (C): CA 59.988 59.988 57.745 2.243 RESID 377 (C): CB 32.365 32.365 29.154 3.211 RESID 377 (C): H 9.800 9.800 8.191 1.609 RESID 378 (G): N 113.851 113.851 107.823 6.028 RESID 378 (G): C 173.404 173.404 172.330 1.074 RESID 378 (G): CA 45.863 45.863 45.321 0.542 RESID 378 (G): H 8.820 8.820 7.845 0.975 RESID 379 (Y): N 125.532 125.532 123.801 1.731 RESID 379 (Y): HA 4.478 4.478 4.797 -0.319 RESID 379 (Y): C 173.661 173.661 173.910 -0.249 RESID 379 (Y): CA 59.180 59.180 57.885 1.295 RESID 379 (Y): CB 40.108 40.108 41.949 -1.841 RESID 379 (Y): H 9.054 9.054 8.220 0.834 RESID 380 (V): N 124.461 124.461 127.271 -2.810 RESID 380 (V): HA 4.818 4.818 4.889 -0.071 RESID 380 (V): C 175.876 175.876 174.959 0.917 RESID 380 (V): CA 60.797 60.797 61.916 -1.119 RESID 380 (V): CB 32.610 32.610 32.819 -0.209 RESID 380 (V): H 7.238 7.238 8.372 -1.134 RESID 381 (F): N 124.588 124.588 123.388 1.200 RESID 381 (F): HA 5.273 5.273 5.067 0.206 RESID 381 (F): C 173.242 173.242 173.232 0.010 RESID 381 (F): CA 55.210 55.210 55.649 -0.439 RESID 381 (F): CB 42.090 42.090 40.106 1.984 RESID 381 (F): H 9.424 9.424 7.775 1.649 RESID 382 (C): N 120.221 120.221 120.056 0.165 RESID 382 (C): HA 4.902 4.902 4.576 0.326 RESID 382 (C): C 177.165 177.165 175.793 1.372 RESID 382 (C): CA 57.691 57.691 57.308 0.383 RESID 382 (C): CB 32.475 32.475 30.064 2.411 RESID 382 (C): H 8.673 8.673 8.681 -0.008 RESID 383 (R): N 129.347 129.347 121.641 7.706 RESID 383 (R): HA 4.021 4.021 4.194 -0.173 RESID 383 (R): C 175.012 175.012 176.212 -1.200 RESID 383 (R): CA 58.686 58.686 57.694 0.992 RESID 383 (R): CB 30.900 30.900 30.090 0.810 RESID 383 (R): H 9.534 9.534 8.622 0.912 RESID 384 (N): N 117.772 117.772 116.513 1.259 RESID 384 (N): HA 4.708 4.708 4.804 -0.096 RESID 384 (N): C 175.656 175.656 174.744 0.912 RESID 384 (N): CA 55.778 55.778 54.194 1.585 RESID 384 (N): CB 39.475 39.475 40.968 -1.493 RESID 384 (N): H 8.840 8.840 7.894 0.946 RESID 385 (C): N 115.876 115.876 114.104 1.772 RESID 385 (C): HA 5.028 5.028 4.923 0.105 RESID 385 (C): C 175.703 175.703 173.719 1.984 RESID 385 (C): CA 58.112 58.112 56.797 1.315 RESID 385 (C): CB 32.359 32.359 29.609 2.750 RESID 385 (C): H 7.868 7.868 7.968 -0.100 RESID 386 (L): N 120.082 120.082 119.256 0.826 RESID 386 (L): HA 4.313 4.313 4.706 -0.393 RESID 386 (L): C 175.722 175.722 177.033 -1.311 RESID 386 (L): CA 57.009 57.009 54.340 2.669 RESID 386 (L): CB 38.412 38.412 41.581 -3.170 RESID 386 (L): H 8.514 8.514 8.374 0.140 RESID 387 (Q): N 117.579 117.579 120.452 -2.873 RESID 387 (Q): HA 4.776 4.776 4.317 0.459 RESID 387 (Q): C 175.299 175.299 176.827 -1.528 RESID 387 (Q): CA 54.017 54.017 56.252 -2.235 RESID 387 (Q): CB 30.307 30.307 28.574 1.733 RESID 387 (Q): H 8.248 8.248 7.591 0.657 RESID 388 (G): N 106.107 106.107 107.923 -1.816 RESID 388 (G): C 173.693 173.693 174.139 -0.446 RESID 388 (G): CA 46.180 46.180 45.303 0.877 RESID 388 (G): H 8.695 8.695 8.463 0.232 RESID 389 (Y): N 122.514 122.514 117.376 5.138 RESID 389 (Y): HA 3.658 3.658 4.266 -0.608 RESID 389 (Y): C 172.860 172.860 174.412 -1.552 RESID 389 (Y): CA 62.987 62.987 58.283 4.704 RESID 389 (Y): CB 38.052 38.052 37.196 0.856 RESID 389 (Y): H 7.923 7.923 8.262 -0.339 RESID 390 (H): N 120.080 120.080 122.999 -2.919 RESID 390 (H): HA 4.708 4.708 4.627 0.081 RESID 390 (H): C 173.235 173.235 173.994 -0.759 RESID 390 (H): CA 51.431 51.431 56.065 -4.634 RESID 390 (H): CB 31.900 31.900 31.442 0.458 RESID 390 (H): H 5.291 5.291 8.875 -3.584 RESID 391 (I): N 117.810 117.810 120.077 -2.267 RESID 391 (I): HA 4.116 4.116 4.293 -0.177 RESID 391 (I): C 178.208 178.208 174.692 3.516 RESID 391 (I): CA 60.877 60.877 59.700 1.177 RESID 391 (I): CB 39.034 39.034 40.673 -1.639 RESID 391 (I): H 8.418 8.418 7.136 1.282 RESID 392 (G): N 112.387 112.387 110.513 1.874 RESID 392 (G): C 173.565 173.565 173.743 -0.178 RESID 392 (G): CA 45.258 45.258 45.166 0.092 RESID 392 (G): H 8.654 8.654 8.456 0.198 RESID 393 (E): N 119.098 119.098 119.012 0.086 RESID 393 (E): HA 4.289 4.289 4.638 -0.349 RESID 393 (E): C 176.899 176.899 175.072 1.827 RESID 393 (E): CA 56.433 56.433 55.597 0.836 RESID 393 (E): CB 30.470 30.470 31.732 -1.262 RESID 393 (E): H 8.391 8.391 8.116 0.275 RESID 394 (C): N 122.845 122.845 120.992 1.853 RESID 394 (C): HA 3.766 3.766 4.851 -1.085 RESID 394 (C): C 175.461 175.461 174.113 1.348 RESID 394 (C): CA 59.835 59.835 57.481 2.354 RESID 394 (C): CB 30.761 30.761 30.219 0.542 RESID 394 (C): H 8.474 8.474 8.681 -0.207 RESID 395 (L): N 124.403 124.403 123.926 0.477 RESID 395 (L): HA 4.504 4.504 4.625 -0.121 RESID 395 (L): C 175.259 175.259 176.329 -1.070 RESID 395 (L): CA 52.835 52.835 53.909 -1.074 RESID 395 (L): CB 41.436 41.436 41.850 -0.414 RESID 395 (L): H 8.418 8.418 8.553 -0.135 RESID 396 (P): HA 4.370 4.370 4.463 -0.093 RESID 396 (P): C 177.006 177.006 176.442 0.564 RESID 396 (P): CA 63.096 63.096 62.229 0.867 RESID 396 (P): CB 32.072 32.072 32.346 -0.274 RESID 397 (E): N 121.574 121.574 119.499 2.075 RESID 397 (E): HA 4.225 4.225 4.285 -0.060 RESID 397 (E): C 177.202 177.202 176.417 0.785 RESID 397 (E): CA 57.034 57.034 56.794 0.240 RESID 397 (E): CB 30.263 30.263 28.425 1.838 RESID 397 (E): H 8.568 8.568 8.539 0.029 RESID 398 (G): N 110.495 110.495 112.916 -2.421 RESID 398 (G): C 174.579 174.579 174.882 -0.303 RESID 398 (G): CA 45.462 45.462 45.559 -0.097 RESID 398 (G): H 8.515 8.515 8.400 0.115 RESID 399 (T): N 113.234 113.234 117.871 -4.637 RESID 399 (T): HA 4.398 4.398 4.551 -0.153 RESID 399 (T): C 175.333 175.333 174.949 0.384 RESID 399 (T): CA 62.233 62.233 62.580 -0.347 RESID 399 (T): CB 69.833 69.833 68.143 1.690 RESID 399 (T): H 8.090 8.090 8.215 -0.125 RESID 400 (G): N 111.479 111.479 112.631 -1.152 RESID 400 (G): C 174.048 174.048 173.564 0.484 RESID 400 (G): CA 45.439 45.439 45.240 0.199 RESID 400 (G): H 8.524 8.524 8.280 0.244 RESID 401 (A): N 123.919 123.919 123.658 0.261 RESID 401 (A): HA 4.251 4.251 4.550 -0.299 RESID 401 (A): C 177.942 177.942 177.761 0.181 RESID 401 (A): CA 52.730 52.730 51.400 1.330 RESID 401 (A): CB 19.142 19.142 19.705 -0.563 RESID 401 (A): H 8.179 8.179 7.807 0.372 RESID 402 (S): N 114.904 114.904 119.020 -4.116 RESID 402 (S): HA 4.448 4.448 4.492 -0.044 RESID 402 (S): C 174.426 174.426 174.529 -0.103 RESID 402 (S): CA 58.289 58.289 58.249 0.040 RESID 402 (S): CB 63.772 63.772 62.887 0.885 RESID 402 (S): H 8.305 8.305 8.776 -0.471 RESID 403 (A): N 125.965 125.965 129.154 -3.189 RESID 403 (A): HA 4.399 4.399 4.342 0.057 RESID 403 (A): C 177.984 177.984 177.905 0.079 RESID 403 (A): CA 52.655 52.655 53.072 -0.417 RESID 403 (A): CB 19.138 19.138 19.505 -0.366 RESID 403 (A): H 8.345 8.345 8.429 -0.084 RESID 404 (T): N 112.790 112.790 115.748 -2.958 RESID 404 (T): C 174.420 174.420 174.881 -0.461 RESID 404 (T): CA 61.988 61.988 63.248 -1.260 RESID 404 (T): CB 69.688 69.688 68.447 1.241 RESID 404 (T): H 8.118 8.118 7.739 0.379 RESID 405 (N): N 121.050 121.050 124.114 -3.064 RESID 405 (N): H 8.396 8.396 8.920 -0.524 RESID 407 (C): HA 4.578 4.578 4.662 -0.084 RESID 407 (C): C 174.489 174.489 173.940 0.549 RESID 407 (C): CA 58.713 58.713 56.678 2.035 RESID 407 (C): CB 28.102 28.102 30.991 -2.889 RESID 408 (E): N 123.021 123.021 121.551 1.470 RESID 408 (E): C 175.954 175.954 175.537 0.417 RESID 408 (E): CA 56.802 56.802 56.190 0.612 RESID 408 (E): CB 30.328 30.328 30.156 0.172 RESID 408 (E): H 8.415 8.415 8.402 0.013 RESID 409 (Y): N 121.015 121.015 118.591 2.424 RESID 409 (Y): HA 4.654 4.654 4.970 -0.316 RESID 409 (Y): C 175.613 175.613 175.437 0.176 RESID 409 (Y): CA 57.669 57.669 57.102 0.567 RESID 409 (Y): CB 38.825 38.825 39.762 -0.937 RESID 409 (Y): H 8.135 8.135 8.119 0.016 RESID 410 (T): N 116.975 116.975 115.634 1.341 RESID 410 (T): HA 4.306 4.306 4.490 -0.184 RESID 410 (T): C 173.846 173.846 173.711 0.135 RESID 410 (T): CA 61.730 61.730 60.581 1.149 RESID 410 (T): CB 69.914 69.914 69.552 0.362 RESID 410 (T): H 8.060 8.060 8.302 -0.242 RESID 411 (V): N 122.900 122.900 119.650 3.250 RESID 411 (V): HA 4.053 4.053 4.626 -0.573 RESID 411 (V): C 175.275 175.275 174.513 0.762 RESID 411 (V): CA 61.853 61.853 61.526 0.327 RESID 411 (V): CB 32.976 32.976 33.466 -0.490 RESID 411 (V): H 8.089 8.089 8.598 -0.509 RESID 412 (D): N 125.924 125.924 121.590 4.334 RESID 412 (D): HA 4.850 4.850 4.862 -0.012 RESID 412 (D): CA 51.578 51.578 51.973 -0.395 RESID 412 (D): CB 41.538 41.538 41.967 -0.429 RESID 412 (D): H 8.397 8.397 8.441 -0.044 RESID 413 (P): HA 4.386 4.386 4.398 -0.012 RESID 413 (P): C 177.352 177.352 176.013 1.339 RESID 413 (P): CA 63.910 63.910 63.264 0.646 RESID 413 (P): CB 32.268 32.268 31.878 0.390 RESID 414 (N): N 117.035 117.035 124.144 -7.109 RESID 414 (N): HA 4.677 4.677 4.602 0.075 RESID 414 (N): C 175.532 175.532 175.412 0.120 RESID 414 (N): CA 53.824 53.824 52.669 1.155 RESID 414 (N): CB 38.728 38.728 39.697 -0.969 RESID 414 (N): H 8.496 8.496 8.629 -0.133 RESID 415 (R): N 121.000 121.000 119.019 1.981 RESID 415 (R): HA 4.244 4.244 4.527 -0.283 RESID 415 (R): C 176.243 176.243 175.727 0.516 RESID 415 (R): CA 56.404 56.404 55.196 1.208 RESID 415 (R): CB 30.637 30.637 30.594 0.043 RESID 415 (R): H 7.804 7.804 8.708 -0.904 RESID 416 (A): N 124.880 124.880 127.494 -2.614 RESID 416 (A): C 177.831 177.831 176.752 1.079 RESID 416 (A): CA 52.957 52.957 52.558 0.399 RESID 416 (A): CB 19.059 19.059 18.967 0.092 RESID 416 (A): H 8.189 8.189 8.709 -0.520 RESID 417 (A): N 122.614 122.614 122.182 0.432 RESID 417 (A): HA 4.247 4.247 4.166 0.081 RESID 417 (A): C 178.024 178.024 176.901 1.123 RESID 417 (A): CA 52.789 52.789 52.033 0.756 RESID 417 (A): CB 19.042 19.042 18.759 0.283 RESID 417 (A): H 8.169 8.169 8.044 0.125 RESID 418 (E): N 119.500 119.500 121.067 -1.567 RESID 418 (E): HA 4.189 4.189 4.330 -0.141 RESID 418 (E): C 176.266 176.266 176.335 -0.069 RESID 418 (E): CA 56.576 56.576 56.324 0.252 RESID 418 (E): CB 30.307 30.307 30.296 0.011 RESID 418 (E): H 8.184 8.184 8.417 -0.233 RESID 419 (A): N 124.643 124.643 127.219 -2.576 RESID 419 (A): HA 4.250 4.250 4.335 -0.085 RESID 419 (A): C 177.488 177.488 175.467 2.021 RESID 419 (A): CA 52.509 52.509 51.460 1.049 RESID 419 (A): CB 19.161 19.161 20.472 -1.311 RESID 419 (A): H 8.135 8.135 8.098 0.037 RESID 420 (R): N 120.003 120.003 120.276 -0.273 RESID 420 (R): HA 4.293 4.293 4.215 0.078 RESID 420 (R): C 176.297 176.297 175.222 1.075 RESID 420 (R): CA 55.933 55.933 55.520 0.413 RESID 420 (R): CB 30.850 30.850 31.264 -0.413 RESID 420 (R): H 8.135 8.135 8.153 -0.018 RESID 421 (W): N 122.280 122.280 122.185 0.095 RESID 421 (W): HA 4.663 4.663 4.820 -0.157 RESID 421 (W): C 175.856 175.856 175.419 0.437 RESID 421 (W): CA 57.404 57.404 56.069 1.335 RESID 421 (W): CB 29.437 29.437 30.072 -0.635 RESID 421 (W): H 8.159 8.159 8.435 -0.277 RESID 422 (D): N 121.980 121.980 120.817 1.163 RESID 422 (D): HA 4.495 4.495 4.743 -0.248 RESID 422 (D): C 176.184 176.184 176.353 -0.169 RESID 422 (D): CA 53.899 53.899 54.000 -0.101 RESID 422 (D): CB 40.948 40.948 41.240 -0.292 RESID 422 (D): H 8.135 8.135 8.086 0.049 RESID 423 (E): N 121.990 121.990 123.260 -1.270 RESID 423 (E): HA 4.090 4.090 4.295 -0.205 RESID 423 (E): C 176.720 176.720 176.154 0.566 RESID 423 (E): CA 57.169 57.169 56.432 0.737 RESID 423 (E): CB 30.156 30.156 29.369 0.787 RESID 423 (E): H 8.153 8.153 8.867 -0.714 RESID 424 (A): N 123.900 123.900 123.359 0.541 RESID 424 (A): HA 4.280 4.280 4.136 0.144 RESID 424 (A): C 178.095 178.095 177.005 1.090 RESID 424 (A): CA 53.017 53.017 52.254 0.763 RESID 424 (A): CB 19.086 19.086 17.657 1.429 RESID 424 (A): H 8.243 8.243 8.255 -0.012 RESID 425 (S): N 113.881 113.881 114.204 -0.323 RESID 425 (S): HA 4.387 4.387 4.342 0.045 RESID 425 (S): C 174.338 174.338 173.990 0.348 RESID 425 (S): CA 58.546 58.546 57.946 0.600 RESID 425 (S): CB 63.784 63.784 63.320 0.464 RESID 425 (S): H 8.063 8.063 8.040 0.023 RESID 426 (N): N 121.032 121.032 125.402 -4.370 RESID 426 (N): HA 4.706 4.706 4.951 -0.245 RESID 426 (N): C 175.046 175.046 174.149 0.897 RESID 426 (N): CA 53.445 53.445 52.902 0.543 RESID 426 (N): CB 38.847 38.847 39.410 -0.563 RESID 426 (N): H 8.391 8.391 8.630 -0.239 RESID 427 (V): N 119.463 119.463 123.185 -3.722 RESID 427 (V): HA 4.193 4.193 4.553 -0.360 RESID 427 (V): C 176.213 176.213 175.219 0.994 RESID 427 (V): CA 62.449 62.449 60.446 2.003 RESID 427 (V): CB 32.865 32.865 33.895 -1.030 RESID 427 (V): H 7.954 7.954 8.351 -0.397 RESID 428 (T): N 118.226 118.226 117.426 0.800 RESID 428 (T): HA 4.353 4.353 4.504 -0.151 RESID 428 (T): C 174.361 174.361 174.834 -0.473 RESID 428 (T): CA 62.065 62.065 61.354 0.711 RESID 428 (T): CB 69.729 69.729 69.561 0.168 RESID 428 (T): H 8.225 8.225 8.198 0.027 RESID 429 (I): N 123.910 123.910 127.083 -3.173 RESID 429 (I): HA 4.188 4.188 4.097 0.091 RESID 429 (I): C 175.774 175.774 175.557 0.217 RESID 429 (I): CA 60.819 60.819 61.018 -0.199 RESID 429 (I): CB 38.719 38.719 38.448 0.271 RESID 429 (I): H 8.148 8.148 8.508 -0.360 RESID 430 (K): N 126.453 126.453 128.553 -2.100 RESID 430 (K): HA 4.434 4.434 4.498 -0.064 RESID 430 (K): C 176.241 176.241 175.773 0.468 RESID 430 (K): CA 55.937 55.937 55.658 0.279 RESID 430 (K): CB 33.164 33.164 33.966 -0.802 RESID 430 (K): H 8.406 8.406 8.469 -0.063 RESID 431 (V): N 122.496 122.496 124.999 -2.503 RESID 431 (V): HA 4.280 4.280 4.130 0.150 RESID 431 (V): CA 62.303 62.303 63.490 -1.187 RESID 431 (V): CB 33.132 33.132 32.357 0.775 RESID 431 (V): H 8.312 8.312 8.649 -0.337 RESID 432 (S): HA 4.486 4.486 4.596 -0.110 RESID 432 (S): C 173.834 173.834 174.367 -0.533 RESID 432 (S): CA 58.650 58.650 59.085 -0.435 RESID 432 (S): CB 64.152 64.152 64.037 0.115 RESID 433 (T): N 114.706 114.706 115.429 -0.723 RESID 433 (T): HA 5.446 5.446 4.349 1.097 RESID 433 (T): C 173.979 173.979 174.581 -0.602 RESID 433 (T): CA 60.412 60.412 61.587 -1.175 RESID 433 (T): CB 71.896 71.896 69.829 2.067 RESID 433 (T): H 7.833 7.833 7.686 0.147 RESID 434 (K): N 122.492 122.492 121.621 0.871 RESID 434 (K): HA 4.709 4.709 4.776 -0.067 RESID 434 (K): C 173.589 173.589 174.965 -1.376 RESID 434 (K): CA 54.375 54.375 52.927 1.448 RESID 434 (K): CB 36.925 36.925 34.168 2.757 RESID 434 (K): H 8.937 8.937 8.579 0.358 RESID 435 (P): HA 4.267 4.267 4.456 -0.189 RESID 435 (P): C 175.238 175.238 176.462 -1.224 RESID 435 (P): CA 60.923 60.923 62.446 -1.523 RESID 435 (P): CB 31.086 31.086 31.669 -0.583 RESID 436 (C): N 125.422 125.422 124.629 0.793 RESID 436 (C): HA 3.430 3.430 4.490 -1.060 RESID 436 (C): C 176.770 176.770 175.430 1.340 RESID 436 (C): CA 57.016 57.016 57.240 -0.224 RESID 436 (C): CB 31.698 31.698 28.057 3.641 RESID 436 (C): H 7.768 7.768 8.575 -0.807 RESID 437 (P): HA 3.858 3.858 4.222 -0.364 RESID 437 (P): C 173.608 173.608 176.132 -2.524 RESID 437 (P): CA 64.213 64.213 64.254 -0.042 RESID 437 (P): CB 32.449 32.449 31.509 0.940 RESID 438 (K): N 118.600 118.600 116.670 1.930 RESID 438 (K): HA 3.970 3.970 4.212 -0.242 RESID 438 (K): C 176.887 176.887 177.403 -0.516 RESID 438 (K): CA 57.687 57.687 57.377 0.310 RESID 438 (K): CB 33.124 33.124 33.730 -0.606 RESID 438 (K): H 8.390 8.390 7.620 0.770 RESID 439 (C): N 118.950 118.950 115.956 2.994 RESID 439 (C): HA 4.746 4.746 4.821 -0.075 RESID 439 (C): C 176.650 176.650 175.444 1.206 RESID 439 (C): CA 59.348 59.348 57.608 1.740 RESID 439 (C): CB 31.196 31.196 28.266 2.930 RESID 439 (C): H 8.357 8.357 7.838 0.519 RESID 440 (R): N 117.200 117.200 118.332 -1.132 RESID 440 (R): HA 3.968 3.968 4.149 -0.181 RESID 440 (R): C 175.253 175.253 175.730 -0.477 RESID 440 (R): CA 56.900 56.900 56.944 -0.044 RESID 440 (R): CB 26.041 26.041 27.058 -1.017 RESID 440 (R): H 8.065 8.065 8.194 -0.129 RESID 441 (T): N 122.400 122.400 112.514 9.886 RESID 441 (T): HA 4.371 4.371 4.700 -0.329 RESID 441 (T): C 173.702 173.702 172.961 0.741 RESID 441 (T): CA 63.194 63.194 59.154 4.040 RESID 441 (T): CB 68.933 68.933 69.228 -0.295 RESID 441 (T): H 8.643 8.643 7.612 1.031 RESID 442 (P): HA 4.147 4.147 4.457 -0.310 RESID 442 (P): C 176.215 176.215 175.739 0.476 RESID 442 (P): CA 64.197 64.197 63.444 0.752 RESID 442 (P): CB 32.044 32.044 30.867 1.177 RESID 443 (T): N 122.932 122.932 122.934 -0.002 RESID 443 (T): HA 4.665 4.665 4.586 0.079 RESID 443 (T): C 172.133 172.133 174.528 -2.395 RESID 443 (T): CA 62.566 62.566 62.110 0.456 RESID 443 (T): CB 71.562 71.562 70.699 0.863 RESID 443 (T): H 9.116 9.116 8.446 0.670 RESID 444 (E): N 126.390 126.390 125.238 1.152 RESID 444 (E): HA 4.942 4.942 4.500 0.442 RESID 444 (E): C 175.292 175.292 175.939 -0.647 RESID 444 (E): CA 55.049 55.049 55.959 -0.910 RESID 444 (E): CB 31.861 31.861 31.143 0.718 RESID 444 (E): H 8.720 8.720 8.712 0.008 RESID 445 (R): N 123.505 123.505 119.117 4.388 RESID 445 (R): HA 3.711 3.711 4.671 -0.960 RESID 445 (R): C 175.289 175.289 175.431 -0.142 RESID 445 (R): CA 55.856 55.856 54.717 1.139 RESID 445 (R): CB 30.675 30.675 33.124 -2.449 RESID 445 (R): H 8.157 8.157 8.420 -0.263 RESID 446 (D): N 126.800 126.800 121.141 5.659 RESID 446 (D): HA 4.641 4.641 4.773 -0.132 RESID 446 (D): C 176.020 176.020 176.990 -0.970 RESID 446 (D): CA 52.952 52.952 53.558 -0.606 RESID 446 (D): CB 41.400 41.400 42.077 -0.677 RESID 446 (D): H 8.476 8.476 8.332 0.144 RESID 447 (G): N 111.262 111.262 108.857 2.405 RESID 447 (G): C 174.073 174.073 175.020 -0.947 RESID 447 (G): CA 45.832 45.832 45.957 -0.125 RESID 447 (G): H 8.056 8.056 8.590 -0.534 RESID 448 (G): N 108.655 108.655 107.134 1.521 RESID 448 (G): C 174.020 174.020 172.833 1.187 RESID 448 (G): CA 45.267 45.267 44.888 0.379 RESID 448 (G): H 8.380 8.380 7.987 0.393 RESID 449 (C): N 120.628 120.628 119.236 1.392 RESID 449 (C): HA 3.997 3.997 4.557 -0.560 RESID 449 (C): C 174.855 174.855 173.812 1.043 RESID 449 (C): CA 59.291 59.291 57.188 2.103 RESID 449 (C): CB 28.000 28.000 29.583 -1.583 RESID 449 (C): H 7.832 7.832 7.698 0.134 RESID 450 (M): N 123.947 123.947 120.360 3.587 RESID 450 (M): HA 4.551 4.551 4.182 0.369 RESID 450 (M): C 174.658 174.658 175.755 -1.097 RESID 450 (M): CA 54.970 54.970 55.156 -0.185 RESID 450 (M): CB 34.100 34.100 33.030 1.070 RESID 450 (M): H 8.916 8.916 8.268 0.648 RESID 451 (H): N 120.490 120.490 119.489 1.001 RESID 451 (H): HA 3.679 3.679 4.081 -0.402 RESID 451 (H): C 172.443 172.443 173.857 -1.414 RESID 451 (H): CA 53.812 53.812 55.043 -1.231 RESID 451 (H): CB 28.900 28.900 29.761 -0.861 RESID 451 (H): H 7.557 7.557 7.780 -0.223 RESID 452 (M): N 128.800 128.800 126.990 1.810 RESID 452 (M): HA 4.320 4.320 4.459 -0.139 RESID 452 (M): C 175.479 175.479 173.999 1.480 RESID 452 (M): CA 52.589 52.589 53.416 -0.827 RESID 452 (M): CB 28.074 28.074 32.532 -4.457 RESID 452 (M): H 9.087 9.087 7.691 1.396 RESID 453 (V): N 122.200 122.200 122.351 -0.151 RESID 453 (V): HA 4.794 4.794 4.159 0.635 RESID 453 (V): C 175.476 175.476 174.953 0.523 RESID 453 (V): CA 61.380 61.380 59.966 1.414 RESID 453 (V): CB 33.089 33.089 33.891 -0.802 RESID 453 (V): H 8.016 8.016 8.320 -0.304 RESID 454 (C): N 130.353 130.353 126.446 3.907 RESID 454 (C): HA 4.595 4.595 4.670 -0.075 RESID 454 (C): C 177.833 177.833 175.067 2.766 RESID 454 (C): CA 61.571 61.571 58.682 2.889 RESID 454 (C): CB 32.045 32.045 27.810 4.235 RESID 454 (C): H 8.989 8.989 8.788 0.201 RESID 455 (T): N 119.000 119.000 122.293 -3.293 RESID 455 (T): HA 4.393 4.393 4.424 -0.031 RESID 455 (T): C 175.264 175.264 173.694 1.570 RESID 455 (T): CA 61.644 61.644 61.383 0.261 RESID 455 (T): CB 69.400 69.400 68.316 1.084 RESID 455 (T): H 8.533 8.533 8.555 -0.022 RESID 456 (R): N 128.900 128.900 126.995 1.905 RESID 456 (R): HA 4.225 4.225 4.571 -0.346 RESID 456 (R): C 177.782 177.782 174.964 2.818 RESID 456 (R): CA 56.950 56.950 54.877 2.073 RESID 456 (R): CB 30.050 30.050 33.738 -3.688 RESID 456 (R): H 9.036 9.036 7.876 1.160 RESID 457 (A): N 133.152 133.152 126.914 6.238 RESID 457 (A): HA 4.146 4.146 4.250 -0.104 RESID 457 (A): C 178.757 178.757 177.720 1.037 RESID 457 (A): CA 53.929 53.929 52.969 0.960 RESID 457 (A): CB 17.710 17.710 17.855 -0.145 RESID 457 (A): H 9.042 9.042 8.783 0.259 RESID 458 (G): N 111.200 111.200 111.069 0.131 RESID 458 (G): C 173.558 173.558 173.864 -0.306 RESID 458 (G): CA 45.436 45.436 44.706 0.730 RESID 458 (G): H 8.830 8.830 8.438 0.392 RESID 459 (C): N 123.040 123.040 119.457 3.583 RESID 459 (C): HA 4.622 4.622 4.979 -0.357 RESID 459 (C): C 176.591 176.591 175.533 1.058 RESID 459 (C): CA 60.499 60.499 59.168 1.331 RESID 459 (C): CB 30.174 30.174 29.227 0.947 RESID 459 (C): H 8.042 8.042 8.198 -0.156 RESID 460 (G): N 104.500 104.500 110.609 -6.109 RESID 460 (G): C 173.716 173.716 173.999 -0.283 RESID 460 (G): CA 46.008 46.008 45.559 0.449 RESID 460 (G): H 7.705 7.705 8.487 -0.782 RESID 461 (F): N 124.949 124.949 122.020 2.929 RESID 461 (F): HA 4.580 4.580 4.758 -0.178 RESID 461 (F): C 174.447 174.447 173.595 0.852 RESID 461 (F): CA 59.946 59.946 56.858 3.088 RESID 461 (F): CB 41.300 41.300 41.446 -0.145 RESID 461 (F): H 8.947 8.947 7.598 1.349 RESID 462 (E): N 125.272 125.272 124.822 0.450 RESID 462 (E): HA 5.721 5.721 4.632 1.089 RESID 462 (E): C 176.067 176.067 174.251 1.816 RESID 462 (E): CA 54.624 54.624 54.414 0.210 RESID 462 (E): CB 31.255 31.255 32.772 -1.517 RESID 462 (E): H 7.799 7.799 7.643 0.156 RESID 463 (W): N 121.524 121.524 116.315 5.209 RESID 463 (W): HA 5.506 5.506 5.279 0.227 RESID 463 (W): C 172.844 172.844 175.081 -2.237 RESID 463 (W): CA 53.771 53.771 55.466 -1.695 RESID 463 (W): CB 31.736 31.736 31.666 0.070 RESID 463 (W): H 9.300 9.300 8.495 0.805 RESID 464 (C): N 120.868 120.868 120.620 0.248 RESID 464 (C): HA 5.416 5.416 4.246 1.170 RESID 464 (C): C 177.213 177.213 176.197 1.016 RESID 464 (C): CA 57.776 57.776 59.638 -1.862 RESID 464 (C): CB 32.930 32.930 29.195 3.735 RESID 464 (C): H 8.752 8.752 9.265 -0.513 RESID 465 (W): N 131.209 131.209 128.290 2.919 RESID 465 (W): HA 4.427 4.427 4.550 -0.123 RESID 465 (W): C 176.051 176.051 176.133 -0.082 RESID 465 (W): CA 60.763 60.763 59.811 0.952 RESID 465 (W): CB 31.126 31.126 29.722 1.404 RESID 465 (W): H 9.809 9.809 8.391 1.418 RESID 466 (V): N 118.233 118.233 116.919 1.314 RESID 466 (V): HA 3.624 3.624 3.581 0.043 RESID 466 (V): C 178.943 178.943 176.110 2.833 RESID 466 (V): CA 65.602 65.602 64.347 1.255 RESID 466 (V): CB 33.172 33.172 32.389 0.784 RESID 466 (V): H 8.627 8.627 7.735 0.892 RESID 467 (C): HA 3.431 3.431 4.806 -1.375 RESID 467 (C): CA 56.999 56.999 56.602 0.397 RESID 467 (C): CB 31.870 31.870 30.257 1.613 RESID 467 (C): H 7.820 7.820 7.649 0.171 RESID 468 (Q): HA 4.036 4.036 4.378 -0.342 RESID 468 (Q): CA 58.051 58.051 57.056 0.995 RESID 468 (Q): CB 26.476 26.476 28.384 -1.908 RESID 469 (T): HA 4.685 4.685 4.691 -0.006 RESID 469 (T): C 173.351 173.351 173.332 0.019 RESID 469 (T): CA 59.176 59.176 60.012 -0.836 RESID 469 (T): CB 71.775 71.775 70.902 0.873 RESID 470 (E): N 120.940 120.940 120.945 -0.005 RESID 470 (E): HA 4.293 4.293 4.802 -0.509 RESID 470 (E): C 175.539 175.539 175.848 -0.309 RESID 470 (E): CA 57.015 57.015 55.424 1.591 RESID 470 (E): CB 29.965 29.965 31.413 -1.448 RESID 470 (E): H 8.912 8.912 8.543 0.369 RESID 471 (W): N 126.998 126.998 124.038 2.960 RESID 471 (W): HA 4.293 4.293 4.444 -0.151 RESID 471 (W): C 175.408 175.408 175.039 0.369 RESID 471 (W): CA 58.220 58.220 58.612 -0.392 RESID 471 (W): CB 29.500 29.500 29.545 -0.045 RESID 471 (W): H 8.350 8.350 8.295 0.055 RESID 472 (T): N 117.480 117.480 120.383 -2.903 RESID 472 (T): HA 4.444 4.444 3.813 0.631 RESID 472 (T): CA 58.930 58.930 60.153 -1.223 RESID 472 (T): H 8.069 8.069 6.994 1.075 RESID 473 (R): HA 3.773 3.773 3.644 0.129 RESID 473 (R): C 178.053 178.053 177.210 0.843 RESID 473 (R): CA 58.088 58.088 58.564 -0.476 RESID 473 (R): CB 29.426 29.426 30.146 -0.720 RESID 474 (D): N 119.900 119.900 119.907 -0.007 RESID 474 (D): HA 4.215 4.215 4.331 -0.116 RESID 474 (D): C 178.197 178.197 177.469 0.728 RESID 474 (D): CA 56.802 56.802 57.199 -0.397 RESID 474 (D): CB 40.182 40.182 40.720 -0.538 RESID 474 (D): H 7.718 7.718 7.713 0.005 RESID 475 (C): N 121.000 121.000 117.415 3.585 RESID 475 (C): HA 3.367 3.367 4.533 -1.166 RESID 475 (C): CA 64.533 64.533 59.240 5.293 RESID 475 (C): CB 29.092 29.092 27.525 1.567 RESID 475 (C): H 6.953 6.953 7.521 -0.568 RESID 476 (M): HA 4.021 4.021 4.030 -0.009 RESID 476 (M): CA 58.010 58.010 58.764 -0.754 RESID 476 (M): CB 32.550 32.550 32.580 -0.030 RESID 477 (G): N 111.938 111.938 103.574 8.364 RESID 477 (G): C 174.406 174.406 173.648 0.758 RESID 477 (G): CA 45.616 45.616 44.823 0.793 RESID 477 (G): H 9.155 9.155 7.850 1.305 RESID 478 (A): N 121.900 121.900 124.889 -2.989 RESID 478 (A): HA 4.291 4.291 4.475 -0.184 RESID 478 (A): C 178.196 178.196 177.440 0.756 RESID 478 (A): CA 53.440 53.440 52.968 0.472 RESID 478 (A): CB 20.390 20.390 19.986 0.404 RESID 478 (A): H 7.347 7.347 7.982 -0.635 RESID 479 (H): N 115.200 115.200 112.091 3.109 RESID 479 (H): HA 4.903 4.903 4.900 0.003 RESID 479 (H): C 173.325 173.325 174.651 -1.326 RESID 479 (H): CA 54.526 54.526 54.941 -0.415 RESID 479 (H): CB 27.600 27.600 29.727 -2.127 RESID 479 (H): H 8.297 8.297 7.681 0.616 RESID 480 (W): N 121.780 121.780 122.473 -0.693 RESID 480 (W): HA 4.295 4.295 4.551 -0.256 RESID 480 (W): C 175.568 175.568 175.215 0.353 RESID 480 (W): CA 58.358 58.358 59.660 -1.302 RESID 480 (W): CB 29.550 29.550 30.164 -0.614 RESID 480 (W): H 8.081 8.081 7.784 0.297 RESID 481 (F): HA 4.845 4.845 4.656 0.189 RESID 481 (F): C 175.126 175.126 174.520 0.606 RESID 481 (F): CA 56.471 56.471 57.884 -1.413 RESID 481 (F): CB 41.006 41.006 39.699 1.307 N HA C CA CB H RESID 344 (Y): -1.356 -0.078 0.010 -0.120 0.145 -0.399 RESID 345 (V): -4.872 -0.434 1.216 1.191 0.102 -0.742 RESID 346 (L): -4.691 -0.398 1.791 1.268 0.211 -0.494 RESID 347 (Q): -3.373 -0.174 0.984 0.436 0.073 -0.406 RESID 348 (A): -2.947 -0.498 1.637 1.362 -1.557 -0.424 RESID 349 (G): 1.499 ----- 1.036 0.450 ----- -0.173 RESID 350 (G): 0.329 ----- 0.544 -0.238 ----- 0.172 RESID 351 (V): 1.386 -0.188 -0.330 0.140 -1.586 -0.261 RESID 352 (L): 4.238 0.067 1.131 0.075 -2.523 -0.129 RESID 353 (C): 3.691 0.358 2.393 0.625 4.308 0.150 RESID 354 (P): ----- 0.462 1.541 0.115 1.480 ----- RESID 355 (Q): 7.844 -0.072 -0.997 0.712 -0.486 2.110 RESID 357 (G): ----- ----- -0.838 0.883 ----- ----- RESID 358 (C): 4.190 -0.346 0.323 1.068 0.292 -0.204 RESID 359 (G): -6.618 ----- -1.237 -0.336 ----- -0.574 RESID 360 (M): 1.989 -0.015 -2.050 0.173 -0.021 0.627 RESID 361 (G): 1.868 ----- 0.596 1.531 ----- 0.651 RESID 362 (L): 1.586 -0.128 -0.023 1.037 0.874 0.073 RESID 363 (L): -0.657 0.046 0.461 1.052 -2.281 -0.144 RESID 364 (V): -6.505 0.462 0.054 -1.969 3.958 -0.082 RESID 365 (E): -1.522 -0.073 -1.100 1.075 -0.309 1.213 RESID 366 (P): ----- -0.009 0.505 -0.192 0.236 ----- RESID 367 (D): 0.026 -0.064 -0.784 1.418 0.254 0.054 RESID 368 (C): -4.036 0.074 -0.943 1.022 1.677 -0.294 RESID 369 (R): ----- 0.025 -0.721 0.346 2.083 ----- RESID 370 (K): 1.510 -0.567 0.008 1.692 -1.269 -0.092 RESID 371 (V): 1.069 0.098 -1.358 -0.725 0.724 0.183 RESID 372 (T): -4.770 0.048 0.766 -0.489 -1.076 0.104 RESID 373 (C): 4.749 0.279 1.246 -0.831 3.360 0.224 RESID 374 (Q): 0.219 -0.287 -0.506 0.465 0.611 -0.444 RESID 375 (N): -2.291 0.185 -2.113 -0.990 0.115 0.483 RESID 376 (G): 1.523 ----- 0.157 1.081 ----- -1.184 RESID 377 (C): 15.797 -0.008 3.075 2.243 3.211 1.609 RESID 378 (G): 6.028 ----- 1.074 0.542 ----- 0.975 RESID 379 (Y): 1.731 -0.319 -0.249 1.295 -1.841 0.834 RESID 380 (V): -2.810 -0.071 0.917 -1.119 -0.209 -1.134 RESID 381 (F): 1.200 0.206 0.010 -0.439 1.984 1.649 RESID 382 (C): 0.165 0.326 1.372 0.383 2.411 -0.008 RESID 383 (R): 7.706 -0.173 -1.200 0.992 0.810 0.912 RESID 384 (N): 1.259 -0.096 0.912 1.585 -1.493 0.946 RESID 385 (C): 1.772 0.105 1.984 1.315 2.750 -0.100 RESID 386 (L): 0.826 -0.393 -1.311 2.669 -3.170 0.140 RESID 387 (Q): -2.873 0.459 -1.528 -2.235 1.733 0.657 RESID 388 (G): -1.816 ----- -0.446 0.877 ----- 0.232 RESID 389 (Y): 5.138 -0.608 -1.552 4.704 0.856 -0.339 RESID 390 (H): -2.919 0.081 -0.759 -4.634 0.458 -3.584 RESID 391 (I): -2.267 -0.177 3.516 1.177 -1.639 1.282 RESID 392 (G): 1.874 ----- -0.178 0.092 ----- 0.198 RESID 393 (E): 0.086 -0.349 1.827 0.836 -1.262 0.275 RESID 394 (C): 1.853 -1.085 1.348 2.354 0.542 -0.207 RESID 395 (L): 0.477 -0.121 -1.070 -1.074 -0.414 -0.135 RESID 396 (P): ----- -0.093 0.564 0.867 -0.274 ----- RESID 397 (E): 2.075 -0.060 0.785 0.240 1.838 0.029 RESID 398 (G): -2.421 ----- -0.303 -0.097 ----- 0.115 RESID 399 (T): -4.637 -0.153 0.384 -0.347 1.690 -0.125 RESID 400 (G): -1.152 ----- 0.484 0.199 ----- 0.244 RESID 401 (A): 0.261 -0.299 0.181 1.330 -0.563 0.372 RESID 402 (S): -4.116 -0.044 -0.103 0.040 0.885 -0.471 RESID 403 (A): -3.189 0.057 0.079 -0.417 -0.366 -0.084 RESID 404 (T): -2.958 ----- -0.461 -1.260 1.241 0.379 RESID 405 (N): -3.064 ----- ----- ----- ----- -0.524 RESID 407 (C): ----- -0.084 0.549 2.035 -2.889 ----- RESID 408 (E): 1.470 ----- 0.417 0.612 0.172 0.013 RESID 409 (Y): 2.424 -0.316 0.176 0.567 -0.937 0.016 RESID 410 (T): 1.341 -0.184 0.135 1.149 0.362 -0.242 RESID 411 (V): 3.250 -0.573 0.762 0.327 -0.490 -0.509 RESID 412 (D): 4.334 -0.012 ----- -0.395 -0.429 -0.044 RESID 413 (P): ----- -0.012 1.339 0.646 0.390 ----- RESID 414 (N): -7.109 0.075 0.120 1.155 -0.969 -0.133 RESID 415 (R): 1.981 -0.283 0.516 1.208 0.043 -0.904 RESID 416 (A): -2.614 ----- 1.079 0.399 0.092 -0.520 RESID 417 (A): 0.432 0.081 1.123 0.756 0.283 0.125 RESID 418 (E): -1.567 -0.141 -0.069 0.252 0.011 -0.233 RESID 419 (A): -2.576 -0.085 2.021 1.049 -1.311 0.037 RESID 420 (R): -0.273 0.078 1.075 0.413 -0.413 -0.018 RESID 421 (W): 0.095 -0.157 0.437 1.335 -0.635 -0.277 RESID 422 (D): 1.163 -0.248 -0.169 -0.101 -0.292 0.049 RESID 423 (E): -1.270 -0.205 0.566 0.737 0.787 -0.714 RESID 424 (A): 0.541 0.144 1.090 0.763 1.429 -0.012 RESID 425 (S): -0.323 0.045 0.348 0.600 0.464 0.023 RESID 426 (N): -4.370 -0.245 0.897 0.543 -0.563 -0.239 RESID 427 (V): -3.722 -0.360 0.994 2.003 -1.030 -0.397 RESID 428 (T): 0.800 -0.151 -0.473 0.711 0.168 0.027 RESID 429 (I): -3.173 0.091 0.217 -0.199 0.271 -0.360 RESID 430 (K): -2.100 -0.064 0.468 0.279 -0.802 -0.063 RESID 431 (V): -2.503 0.150 ----- -1.187 0.775 -0.337 RESID 432 (S): ----- -0.110 -0.533 -0.435 0.115 ----- RESID 433 (T): -0.723 1.097 -0.602 -1.175 2.067 0.147 RESID 434 (K): 0.871 -0.067 -1.376 1.448 2.757 0.358 RESID 435 (P): ----- -0.189 -1.224 -1.523 -0.583 ----- RESID 436 (C): 0.793 -1.060 1.340 -0.224 3.641 -0.807 RESID 437 (P): ----- -0.364 -2.524 -0.042 0.940 ----- RESID 438 (K): 1.930 -0.242 -0.516 0.310 -0.606 0.770 RESID 439 (C): 2.994 -0.075 1.206 1.740 2.930 0.519 RESID 440 (R): -1.132 -0.181 -0.477 -0.044 -1.017 -0.129 RESID 441 (T): 9.886 -0.329 0.741 4.040 -0.295 1.031 RESID 442 (P): ----- -0.310 0.476 0.752 1.177 ----- RESID 443 (T): -0.002 0.079 -2.395 0.456 0.863 0.670 RESID 444 (E): 1.152 0.442 -0.647 -0.910 0.718 0.008 RESID 445 (R): 4.388 -0.960 -0.142 1.139 -2.449 -0.263 RESID 446 (D): 5.659 -0.132 -0.970 -0.606 -0.677 0.144 RESID 447 (G): 2.405 ----- -0.947 -0.125 ----- -0.534 RESID 448 (G): 1.521 ----- 1.187 0.379 ----- 0.393 RESID 449 (C): 1.392 -0.560 1.043 2.103 -1.583 0.134 RESID 450 (M): 3.587 0.369 -1.097 -0.185 1.070 0.648 RESID 451 (H): 1.001 -0.402 -1.414 -1.231 -0.861 -0.223 RESID 452 (M): 1.810 -0.139 1.480 -0.827 -4.457 1.396 RESID 453 (V): -0.151 0.635 0.523 1.414 -0.802 -0.304 RESID 454 (C): 3.907 -0.075 2.766 2.889 4.235 0.201 RESID 455 (T): -3.293 -0.031 1.570 0.261 1.084 -0.022 RESID 456 (R): 1.905 -0.346 2.818 2.073 -3.688 1.160 RESID 457 (A): 6.238 -0.104 1.037 0.960 -0.145 0.259 RESID 458 (G): 0.131 ----- -0.306 0.730 ----- 0.392 RESID 459 (C): 3.583 -0.357 1.058 1.331 0.947 -0.156 RESID 460 (G): -6.109 ----- -0.283 0.449 ----- -0.782 RESID 461 (F): 2.929 -0.178 0.852 3.088 -0.145 1.349 RESID 462 (E): 0.450 1.089 1.816 0.210 -1.517 0.156 RESID 463 (W): 5.209 0.227 -2.237 -1.695 0.070 0.805 RESID 464 (C): 0.248 1.170 1.016 -1.862 3.735 -0.513 RESID 465 (W): 2.919 -0.123 -0.082 0.952 1.404 1.418 RESID 466 (V): 1.314 0.043 2.833 1.255 0.784 0.892 RESID 467 (C): ----- -1.375 ----- 0.397 1.613 0.171 RESID 468 (Q): ----- -0.342 ----- 0.995 -1.908 ----- RESID 469 (T): ----- -0.006 0.019 -0.836 0.873 ----- RESID 470 (E): -0.005 -0.509 -0.309 1.591 -1.448 0.369 RESID 471 (W): 2.960 -0.151 0.369 -0.392 -0.045 0.055 RESID 472 (T): -2.903 0.631 ----- -1.223 ----- 1.075 RESID 473 (R): ----- 0.129 0.843 -0.476 -0.720 ----- RESID 474 (D): -0.007 -0.116 0.728 -0.397 -0.538 0.005 RESID 475 (C): 3.585 -1.166 ----- 5.293 1.567 -0.568 RESID 476 (M): ----- -0.009 ----- -0.754 -0.030 ----- RESID 477 (G): 8.364 ----- 0.758 0.793 ----- 1.305 RESID 478 (A): -2.989 -0.184 0.756 0.472 0.404 -0.635 RESID 479 (H): 3.109 0.003 -1.326 -0.415 -2.127 0.616 RESID 480 (W): -0.693 -0.256 0.353 -1.302 -0.614 0.297 RESID 481 (F): ----- 0.189 0.606 -1.413 1.307 ----- DATA CS_STAT_INFO N RMS: 3.562 ppm Count: 120 Average Difference: -0.481 +/- 3.544 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 146 Average Difference: 0.073 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 129 Average Difference: -0.287 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.341 ppm Count: 136 Average Difference: -0.448 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.586 ppm Count: 119 Average Difference: -0.176 +/- 1.583 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 121 Average Difference: -0.093 +/- 0.686 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 119.597 1.448 RESID 343 (E): HA 4.165 4.165 4.491 -0.326 RESID 343 (E): C 176.529 176.529 174.617 1.912 RESID 343 (E): CA 57.162 57.162 56.226 0.936 RESID 343 (E): CB 30.204 30.204 31.474 -1.270 RESID 343 (E): H 8.293 8.293 8.231 0.062 RESID 344 (Y): N 121.000 121.000 124.769 -3.769 RESID 344 (Y): HA 4.538 4.538 4.517 0.021 RESID 344 (Y): C 175.897 175.897 175.130 0.767 RESID 344 (Y): CA 58.179 58.179 58.200 -0.021 RESID 344 (Y): CB 38.600 38.600 37.587 1.013 RESID 344 (Y): H 8.040 8.040 8.825 -0.785 RESID 345 (V): N 121.900 121.900 124.201 -2.301 RESID 345 (V): HA 3.939 3.939 4.399 -0.460 RESID 345 (V): C 176.143 176.143 174.407 1.736 RESID 345 (V): CA 62.867 62.867 61.298 1.569 RESID 345 (V): CB 32.799 32.799 32.633 0.166 RESID 345 (V): H 7.856 7.856 7.869 -0.013 RESID 346 (L): N 124.950 124.950 129.575 -4.625 RESID 346 (L): HA 4.243 4.243 4.697 -0.454 RESID 346 (L): C 177.747 177.747 176.153 1.594 RESID 346 (L): CA 55.500 55.500 54.343 1.157 RESID 346 (L): CB 42.252 42.252 40.744 1.508 RESID 346 (L): H 8.127 8.127 8.660 -0.533 RESID 347 (Q): N 121.452 121.452 123.430 -1.978 RESID 347 (Q): HA 4.286 4.286 4.664 -0.378 RESID 347 (Q): C 175.833 175.833 174.187 1.646 RESID 347 (Q): CA 55.988 55.988 55.354 0.634 RESID 347 (Q): CB 29.375 29.375 31.887 -2.512 RESID 347 (Q): H 8.270 8.270 8.517 -0.247 RESID 348 (A): N 124.466 124.466 122.839 1.627 RESID 348 (A): HA 4.321 4.321 4.732 -0.411 RESID 348 (A): C 177.929 177.929 176.530 1.399 RESID 348 (A): CA 52.703 52.703 52.181 0.522 RESID 348 (A): CB 19.002 19.002 20.256 -1.254 RESID 348 (A): H 8.227 8.227 8.370 -0.143 RESID 349 (G): N 108.193 108.193 107.729 0.464 RESID 349 (G): C 174.269 174.269 174.714 -0.445 RESID 349 (G): CA 45.227 45.227 44.910 0.317 RESID 349 (G): H 8.298 8.298 8.737 -0.439 RESID 350 (G): N 108.073 108.073 107.108 0.965 RESID 350 (G): C 172.979 172.979 172.092 0.887 RESID 350 (G): CA 44.935 44.935 45.397 -0.461 RESID 350 (G): H 8.156 8.156 7.406 0.750 RESID 351 (V): N 119.058 119.058 119.002 0.056 RESID 351 (V): HA 4.416 4.416 4.677 -0.261 RESID 351 (V): C 173.412 173.412 173.680 -0.268 RESID 351 (V): CA 60.663 60.663 59.688 0.975 RESID 351 (V): CB 34.866 34.866 35.516 -0.650 RESID 351 (V): H 8.541 8.541 8.483 0.058 RESID 352 (L): N 125.800 125.800 121.887 3.913 RESID 352 (L): HA 4.765 4.765 4.575 0.190 RESID 352 (L): C 176.218 176.218 175.254 0.964 RESID 352 (L): CA 53.341 53.341 53.371 -0.030 RESID 352 (L): CB 42.706 42.706 45.710 -3.004 RESID 352 (L): H 8.151 8.151 8.328 -0.177 RESID 353 (C): N 126.825 126.825 122.953 3.872 RESID 353 (C): HA 4.107 4.107 3.986 0.121 RESID 353 (C): C 176.655 176.655 174.337 2.318 RESID 353 (C): CA 57.731 57.731 57.475 0.256 RESID 353 (C): CB 31.865 31.865 27.215 4.650 RESID 353 (C): H 8.794 8.794 8.451 0.343 RESID 354 (P): HA 4.420 4.420 4.149 0.271 RESID 354 (P): C 177.512 177.512 176.009 1.503 RESID 354 (P): CA 62.992 62.992 63.533 -0.541 RESID 354 (P): CB 32.567 32.567 31.349 1.218 RESID 355 (Q): N 126.800 126.800 118.272 8.528 RESID 355 (Q): HA 4.275 4.275 4.611 -0.336 RESID 355 (Q): C 175.516 175.516 174.678 0.838 RESID 355 (Q): CA 54.793 54.793 52.081 2.712 RESID 355 (Q): CB 28.547 28.547 28.781 -0.234 RESID 355 (Q): H 9.033 9.033 7.514 1.519 RESID 357 (G): C 173.229 173.229 174.084 -0.855 RESID 357 (G): CA 45.254 45.254 44.705 0.549 RESID 358 (C): N 123.500 123.500 119.467 4.033 RESID 358 (C): HA 4.533 4.533 4.501 0.032 RESID 358 (C): C 176.157 176.157 175.472 0.685 RESID 358 (C): CA 60.268 60.268 59.100 1.168 RESID 358 (C): CB 29.375 29.375 29.292 0.083 RESID 358 (C): H 7.720 7.720 7.356 0.364 RESID 359 (G): N 104.400 104.400 110.439 -6.039 RESID 359 (G): C 174.080 174.080 174.904 -0.824 RESID 359 (G): CA 46.064 46.064 46.092 -0.028 RESID 359 (G): H 7.756 7.756 8.309 -0.553 RESID 360 (M): N 121.300 121.300 120.412 0.888 RESID 360 (M): HA 4.343 4.343 4.309 0.034 RESID 360 (M): C 175.641 175.641 176.717 -1.076 RESID 360 (M): CA 55.923 55.923 56.960 -1.037 RESID 360 (M): CB 33.091 33.091 33.900 -0.809 RESID 360 (M): H 8.229 8.229 7.523 0.706 RESID 361 (G): N 109.000 109.000 107.755 1.245 RESID 361 (G): C 173.774 173.774 173.098 0.676 RESID 361 (G): CA 45.838 45.838 44.486 1.352 RESID 361 (G): H 8.347 8.347 7.826 0.521 RESID 362 (L): N 126.725 126.725 124.315 2.410 RESID 362 (L): HA 4.675 4.675 4.793 -0.118 RESID 362 (L): C 175.865 175.865 175.706 0.159 RESID 362 (L): CA 54.190 54.190 53.507 0.683 RESID 362 (L): CB 44.050 44.050 45.093 -1.042 RESID 362 (L): H 8.935 8.935 8.902 0.033 RESID 363 (L): N 123.742 123.742 121.326 2.416 RESID 363 (L): HA 4.677 4.677 4.608 0.069 RESID 363 (L): C 176.162 176.162 175.991 0.171 RESID 363 (L): CA 54.342 54.342 54.416 -0.074 RESID 363 (L): CB 42.210 42.210 44.318 -2.108 RESID 363 (L): H 8.481 8.481 8.561 -0.080 RESID 364 (V): N 120.980 120.980 124.139 -3.159 RESID 364 (V): HA 4.397 4.397 4.151 0.246 RESID 364 (V): C 175.592 175.592 175.227 0.365 RESID 364 (V): CA 60.460 60.460 61.136 -0.676 RESID 364 (V): CB 34.125 34.125 32.443 1.682 RESID 364 (V): H 8.155 8.155 8.267 -0.112 RESID 365 (E): N 126.950 126.950 128.042 -1.092 RESID 365 (E): HA 4.610 4.610 4.447 0.163 RESID 365 (E): C 175.427 175.427 176.208 -0.781 RESID 365 (E): CA 54.551 54.551 54.800 -0.249 RESID 365 (E): CB 29.780 29.780 29.283 0.497 RESID 365 (E): H 8.900 8.900 8.400 0.500 RESID 366 (P): HA 4.262 4.262 4.264 -0.002 RESID 366 (P): C 177.013 177.013 176.745 0.268 RESID 366 (P): CA 64.463 64.463 64.697 -0.234 RESID 366 (P): CB 32.048 32.048 32.049 -0.001 RESID 367 (D): N 115.459 115.459 115.906 -0.447 RESID 367 (D): HA 4.495 4.495 4.695 -0.200 RESID 367 (D): C 175.123 175.123 175.244 -0.121 RESID 367 (D): CA 54.503 54.503 53.707 0.796 RESID 367 (D): CB 40.123 40.123 40.332 -0.209 RESID 367 (D): H 8.439 8.439 8.399 0.040 RESID 368 (C): N 118.700 118.700 121.364 -2.664 RESID 368 (C): HA 4.570 4.570 4.290 0.280 RESID 368 (C): C 173.806 173.806 174.744 -0.938 RESID 368 (C): CA 58.581 58.581 60.028 -1.447 RESID 368 (C): CB 28.450 28.450 27.604 0.846 RESID 368 (C): H 7.515 7.515 7.736 -0.221 RESID 369 (R): HA 4.265 4.265 4.755 -0.490 RESID 369 (R): C 174.908 174.908 175.170 -0.262 RESID 369 (R): CA 57.669 57.669 55.963 1.706 RESID 369 (R): CB 32.274 32.274 31.473 0.801 RESID 370 (K): N 121.022 121.022 120.289 0.733 RESID 370 (K): HA 4.170 4.170 4.628 -0.458 RESID 370 (K): C 174.868 174.868 174.483 0.385 RESID 370 (K): CA 56.554 56.554 55.445 1.109 RESID 370 (K): CB 33.140 33.140 33.301 -0.161 RESID 370 (K): H 7.740 7.740 7.748 -0.008 RESID 371 (V): N 128.362 128.362 124.764 3.598 RESID 371 (V): HA 4.133 4.133 4.159 -0.026 RESID 371 (V): C 173.402 173.402 174.056 -0.654 RESID 371 (V): CA 60.777 60.777 60.571 0.206 RESID 371 (V): CB 33.000 33.000 32.686 0.314 RESID 371 (V): H 8.647 8.647 8.633 0.014 RESID 372 (T): N 119.667 119.667 122.060 -2.393 RESID 372 (T): HA 5.032 5.032 4.993 0.039 RESID 372 (T): C 174.339 174.339 174.527 -0.188 RESID 372 (T): CA 60.881 60.881 61.503 -0.622 RESID 372 (T): CB 70.471 70.471 71.820 -1.349 RESID 372 (T): H 8.087 8.087 8.221 -0.134 RESID 373 (C): N 132.554 132.554 127.851 4.703 RESID 373 (C): HA 4.802 4.802 4.881 -0.079 RESID 373 (C): C 176.791 176.791 176.164 0.627 RESID 373 (C): CA 58.504 58.504 57.386 1.118 RESID 373 (C): CB 28.311 28.311 24.713 3.598 RESID 373 (C): H 9.322 9.322 9.170 0.152 RESID 374 (Q): N 125.890 125.890 122.792 3.098 RESID 374 (Q): HA 4.000 4.000 4.197 -0.197 RESID 374 (Q): C 176.827 176.827 176.386 0.441 RESID 374 (Q): CA 58.300 58.300 57.808 0.492 RESID 374 (Q): CB 29.664 29.664 27.981 1.683 RESID 374 (Q): H 7.856 7.856 8.562 -0.706 RESID 375 (N): N 115.342 115.342 115.514 -0.172 RESID 375 (N): HA 4.887 4.887 4.785 0.102 RESID 375 (N): C 174.049 174.049 175.632 -1.583 RESID 375 (N): CA 53.047 53.047 52.792 0.255 RESID 375 (N): CB 38.916 38.916 38.774 0.142 RESID 375 (N): H 8.913 8.913 8.287 0.626 RESID 376 (G): N 109.098 109.098 107.974 1.124 RESID 376 (G): C 174.110 174.110 173.929 0.181 RESID 376 (G): CA 46.386 46.386 45.657 0.729 RESID 376 (G): H 7.162 7.162 8.384 -1.222 RESID 377 (C): N 132.546 132.546 120.018 12.528 RESID 377 (C): HA 4.764 4.764 4.947 -0.183 RESID 377 (C): C 177.355 177.355 174.039 3.316 RESID 377 (C): CA 59.988 59.988 57.641 2.347 RESID 377 (C): CB 32.365 32.365 29.480 2.885 RESID 377 (C): H 9.800 9.800 8.040 1.760 RESID 378 (G): N 113.851 113.851 107.304 6.547 RESID 378 (G): C 173.404 173.404 172.663 0.741 RESID 378 (G): CA 45.863 45.863 45.702 0.161 RESID 378 (G): H 8.820 8.820 8.293 0.527 RESID 379 (Y): N 125.532 125.532 123.950 1.582 RESID 379 (Y): HA 4.478 4.478 4.818 -0.340 RESID 379 (Y): C 173.661 173.661 173.814 -0.153 RESID 379 (Y): CA 59.180 59.180 57.686 1.494 RESID 379 (Y): CB 40.108 40.108 41.684 -1.576 RESID 379 (Y): H 9.054 9.054 8.234 0.820 RESID 380 (V): N 124.461 124.461 122.735 1.726 RESID 380 (V): HA 4.818 4.818 5.029 -0.211 RESID 380 (V): C 175.876 175.876 174.470 1.406 RESID 380 (V): CA 60.797 60.797 60.867 -0.070 RESID 380 (V): CB 32.610 32.610 32.463 0.147 RESID 380 (V): H 7.238 7.238 7.759 -0.521 RESID 381 (F): N 124.588 124.588 122.616 1.972 RESID 381 (F): HA 5.273 5.273 5.068 0.205 RESID 381 (F): C 173.242 173.242 173.602 -0.360 RESID 381 (F): CA 55.210 55.210 55.423 -0.213 RESID 381 (F): CB 42.090 42.090 40.161 1.929 RESID 381 (F): H 9.424 9.424 7.573 1.851 RESID 382 (C): N 120.221 120.221 120.134 0.087 RESID 382 (C): HA 4.902 4.902 4.101 0.801 RESID 382 (C): C 177.165 177.165 175.769 1.396 RESID 382 (C): CA 57.691 57.691 58.295 -0.604 RESID 382 (C): CB 32.475 32.475 29.762 2.713 RESID 382 (C): H 8.673 8.673 8.616 0.057 RESID 383 (R): N 129.347 129.347 120.322 9.025 RESID 383 (R): HA 4.021 4.021 4.111 -0.090 RESID 383 (R): C 175.012 175.012 175.854 -0.842 RESID 383 (R): CA 58.686 58.686 57.594 1.092 RESID 383 (R): CB 30.900 30.900 29.659 1.241 RESID 383 (R): H 9.534 9.534 8.180 1.354 RESID 384 (N): N 117.772 117.772 117.773 -0.001 RESID 384 (N): HA 4.708 4.708 4.818 -0.110 RESID 384 (N): C 175.656 175.656 175.041 0.615 RESID 384 (N): CA 55.778 55.778 54.054 1.724 RESID 384 (N): CB 39.475 39.475 40.484 -1.010 RESID 384 (N): H 8.840 8.840 7.674 1.166 RESID 385 (C): N 115.876 115.876 114.612 1.264 RESID 385 (C): HA 5.028 5.028 4.827 0.201 RESID 385 (C): C 175.703 175.703 173.780 1.923 RESID 385 (C): CA 58.112 58.112 56.633 1.479 RESID 385 (C): CB 32.359 32.359 29.345 3.014 RESID 385 (C): H 7.868 7.868 7.928 -0.060 RESID 386 (L): N 120.082 120.082 118.855 1.227 RESID 386 (L): HA 4.313 4.313 4.656 -0.343 RESID 386 (L): C 175.722 175.722 176.835 -1.113 RESID 386 (L): CA 57.009 57.009 54.396 2.613 RESID 386 (L): CB 38.412 38.412 42.186 -3.774 RESID 386 (L): H 8.514 8.514 8.284 0.230 RESID 387 (Q): N 117.579 117.579 120.174 -2.595 RESID 387 (Q): HA 4.776 4.776 4.449 0.327 RESID 387 (Q): C 175.299 175.299 176.854 -1.555 RESID 387 (Q): CA 54.017 54.017 55.709 -1.692 RESID 387 (Q): CB 30.307 30.307 28.587 1.720 RESID 387 (Q): H 8.248 8.248 7.564 0.684 RESID 388 (G): N 106.107 106.107 107.904 -1.797 RESID 388 (G): C 173.693 173.693 174.037 -0.344 RESID 388 (G): CA 46.180 46.180 45.410 0.770 RESID 388 (G): H 8.695 8.695 8.374 0.321 RESID 389 (Y): N 122.514 122.514 117.373 5.141 RESID 389 (Y): HA 3.658 3.658 4.154 -0.496 RESID 389 (Y): C 172.860 172.860 174.126 -1.266 RESID 389 (Y): CA 62.987 62.987 58.542 4.445 RESID 389 (Y): CB 38.052 38.052 37.382 0.670 RESID 389 (Y): H 7.923 7.923 8.201 -0.278 RESID 390 (H): N 120.080 120.080 125.283 -5.203 RESID 390 (H): HA 4.708 4.708 4.899 -0.191 RESID 390 (H): C 173.235 173.235 173.744 -0.509 RESID 390 (H): CA 51.431 51.431 53.867 -2.436 RESID 390 (H): CB 31.900 31.900 31.834 0.066 RESID 390 (H): H 5.291 5.291 8.040 -2.749 RESID 391 (I): N 117.810 117.810 122.090 -4.280 RESID 391 (I): HA 4.116 4.116 4.238 -0.122 RESID 391 (I): C 178.208 178.208 175.752 2.456 RESID 391 (I): CA 60.877 60.877 61.943 -1.066 RESID 391 (I): CB 39.034 39.034 38.554 0.480 RESID 391 (I): H 8.418 8.418 8.324 0.094 RESID 392 (G): N 112.387 112.387 113.624 -1.237 RESID 392 (G): C 173.565 173.565 173.091 0.474 RESID 392 (G): CA 45.258 45.258 44.290 0.968 RESID 392 (G): H 8.654 8.654 8.115 0.539 RESID 393 (E): N 119.098 119.098 120.974 -1.876 RESID 393 (E): HA 4.289 4.289 4.576 -0.287 RESID 393 (E): C 176.899 176.899 176.409 0.490 RESID 393 (E): CA 56.433 56.433 56.022 0.411 RESID 393 (E): CB 30.470 30.470 30.378 0.092 RESID 393 (E): H 8.391 8.391 8.418 -0.027 RESID 394 (C): N 122.845 122.845 122.087 0.758 RESID 394 (C): HA 3.766 3.766 4.679 -0.913 RESID 394 (C): C 175.461 175.461 174.680 0.781 RESID 394 (C): CA 59.835 59.835 58.887 0.948 RESID 394 (C): CB 30.761 30.761 27.815 2.946 RESID 394 (C): H 8.474 8.474 8.575 -0.101 RESID 395 (L): N 124.403 124.403 121.428 2.975 RESID 395 (L): HA 4.504 4.504 4.958 -0.454 RESID 395 (L): C 175.259 175.259 174.780 0.479 RESID 395 (L): CA 52.835 52.835 52.887 -0.052 RESID 395 (L): CB 41.436 41.436 43.319 -1.883 RESID 395 (L): H 8.418 8.418 8.148 0.270 RESID 396 (P): HA 4.370 4.370 4.671 -0.301 RESID 396 (P): C 177.006 177.006 176.424 0.582 RESID 396 (P): CA 63.096 63.096 61.978 1.118 RESID 396 (P): CB 32.072 32.072 33.394 -1.322 RESID 397 (E): N 121.574 121.574 119.522 2.052 RESID 397 (E): HA 4.225 4.225 4.147 0.078 RESID 397 (E): C 177.202 177.202 176.434 0.768 RESID 397 (E): CA 57.034 57.034 56.184 0.850 RESID 397 (E): CB 30.263 30.263 28.724 1.539 RESID 397 (E): H 8.568 8.568 8.395 0.173 RESID 398 (G): N 110.495 110.495 116.179 -5.684 RESID 398 (G): C 174.579 174.579 174.025 0.554 RESID 398 (G): CA 45.462 45.462 44.630 0.832 RESID 398 (G): H 8.515 8.515 7.846 0.669 RESID 399 (T): N 113.234 113.234 115.581 -2.347 RESID 399 (T): HA 4.398 4.398 4.408 -0.010 RESID 399 (T): C 175.333 175.333 174.635 0.698 RESID 399 (T): CA 62.233 62.233 62.085 0.148 RESID 399 (T): CB 69.833 69.833 69.642 0.191 RESID 399 (T): H 8.090 8.090 7.587 0.503 RESID 400 (G): N 111.479 111.479 109.618 1.861 RESID 400 (G): C 174.048 174.048 172.712 1.336 RESID 400 (G): CA 45.439 45.439 45.518 -0.079 RESID 400 (G): H 8.524 8.524 8.347 0.177 RESID 401 (A): N 123.919 123.919 125.184 -1.265 RESID 401 (A): HA 4.251 4.251 4.488 -0.237 RESID 401 (A): C 177.942 177.942 176.342 1.600 RESID 401 (A): CA 52.730 52.730 51.986 0.744 RESID 401 (A): CB 19.142 19.142 19.804 -0.662 RESID 401 (A): H 8.179 8.179 8.158 0.021 RESID 402 (S): N 114.904 114.904 115.171 -0.267 RESID 402 (S): HA 4.448 4.448 4.339 0.109 RESID 402 (S): C 174.426 174.426 172.936 1.490 RESID 402 (S): CA 58.289 58.289 58.636 -0.346 RESID 402 (S): CB 63.772 63.772 63.250 0.522 RESID 402 (S): H 8.305 8.305 8.274 0.031 RESID 403 (A): N 125.965 125.965 128.145 -2.180 RESID 403 (A): HA 4.399 4.399 4.485 -0.086 RESID 403 (A): C 177.984 177.984 175.961 2.023 RESID 403 (A): CA 52.655 52.655 51.664 0.991 RESID 403 (A): CB 19.138 19.138 20.660 -1.522 RESID 403 (A): H 8.345 8.345 8.135 0.210 RESID 404 (T): N 112.790 112.790 114.952 -2.162 RESID 404 (T): C 174.420 174.420 173.839 0.581 RESID 404 (T): CA 61.988 61.988 61.814 0.174 RESID 404 (T): CB 69.688 69.688 69.559 0.129 RESID 404 (T): H 8.118 8.118 8.173 -0.055 RESID 405 (N): N 121.050 121.050 121.312 -0.262 RESID 405 (N): H 8.396 8.396 8.617 -0.221 RESID 407 (C): HA 4.578 4.578 5.229 -0.651 RESID 407 (C): C 174.489 174.489 173.082 1.407 RESID 407 (C): CA 58.713 58.713 58.548 0.165 RESID 407 (C): CB 28.102 28.102 30.575 -2.473 RESID 408 (E): N 123.021 123.021 121.164 1.857 RESID 408 (E): C 175.954 175.954 174.576 1.378 RESID 408 (E): CA 56.802 56.802 56.026 0.776 RESID 408 (E): CB 30.328 30.328 32.195 -1.867 RESID 408 (E): H 8.415 8.415 9.113 -0.698 RESID 409 (Y): N 121.015 121.015 118.604 2.411 RESID 409 (Y): HA 4.654 4.654 5.345 -0.691 RESID 409 (Y): C 175.613 175.613 174.089 1.524 RESID 409 (Y): CA 57.669 57.669 56.959 0.710 RESID 409 (Y): CB 38.825 38.825 40.952 -2.127 RESID 409 (Y): H 8.135 8.135 8.790 -0.655 RESID 410 (T): N 116.975 116.975 116.649 0.326 RESID 410 (T): HA 4.306 4.306 4.387 -0.081 RESID 410 (T): C 173.846 173.846 172.865 0.981 RESID 410 (T): CA 61.730 61.730 61.806 -0.076 RESID 410 (T): CB 69.914 69.914 70.003 -0.089 RESID 410 (T): H 8.060 8.060 8.262 -0.202 RESID 411 (V): N 122.900 122.900 120.912 1.988 RESID 411 (V): HA 4.053 4.053 4.634 -0.581 RESID 411 (V): C 175.275 175.275 174.845 0.430 RESID 411 (V): CA 61.853 61.853 61.363 0.490 RESID 411 (V): CB 32.976 32.976 33.179 -0.203 RESID 411 (V): H 8.089 8.089 8.149 -0.060 RESID 412 (D): N 125.924 125.924 125.626 0.298 RESID 412 (D): HA 4.850 4.850 4.927 -0.077 RESID 412 (D): CA 51.578 51.578 52.249 -0.671 RESID 412 (D): CB 41.538 41.538 41.545 -0.007 RESID 412 (D): H 8.397 8.397 8.588 -0.192 RESID 413 (P): HA 4.386 4.386 4.605 -0.219 RESID 413 (P): C 177.352 177.352 175.847 1.505 RESID 413 (P): CA 63.910 63.910 62.753 1.157 RESID 413 (P): CB 32.268 32.268 32.500 -0.232 RESID 414 (N): N 117.035 117.035 118.793 -1.758 RESID 414 (N): HA 4.677 4.677 4.695 -0.018 RESID 414 (N): C 175.532 175.532 175.081 0.451 RESID 414 (N): CA 53.824 53.824 52.915 0.909 RESID 414 (N): CB 38.728 38.728 39.326 -0.598 RESID 414 (N): H 8.496 8.496 8.476 0.020 RESID 415 (R): N 121.000 121.000 120.937 0.063 RESID 415 (R): HA 4.244 4.244 4.775 -0.531 RESID 415 (R): C 176.243 176.243 174.813 1.430 RESID 415 (R): CA 56.404 56.404 55.192 1.212 RESID 415 (R): CB 30.637 30.637 31.544 -0.907 RESID 415 (R): H 7.804 7.804 8.713 -0.909 RESID 416 (A): N 124.880 124.880 123.203 1.677 RESID 416 (A): C 177.831 177.831 175.820 2.011 RESID 416 (A): CA 52.957 52.957 51.816 1.141 RESID 416 (A): CB 19.059 19.059 20.227 -1.168 RESID 416 (A): H 8.189 8.189 8.308 -0.119 RESID 417 (A): N 122.614 122.614 125.890 -3.276 RESID 417 (A): HA 4.247 4.247 4.884 -0.637 RESID 417 (A): C 178.024 178.024 176.049 1.975 RESID 417 (A): CA 52.789 52.789 51.958 0.831 RESID 417 (A): CB 19.042 19.042 20.469 -1.427 RESID 417 (A): H 8.169 8.169 8.379 -0.210 RESID 418 (E): N 119.500 119.500 120.713 -1.213 RESID 418 (E): HA 4.189 4.189 4.696 -0.507 RESID 418 (E): C 176.266 176.266 174.839 1.427 RESID 418 (E): CA 56.576 56.576 55.594 0.981 RESID 418 (E): CB 30.307 30.307 30.869 -0.562 RESID 418 (E): H 8.184 8.184 8.628 -0.444 RESID 419 (A): N 124.643 124.643 123.190 1.453 RESID 419 (A): HA 4.250 4.250 4.619 -0.369 RESID 419 (A): C 177.488 177.488 175.742 1.746 RESID 419 (A): CA 52.509 52.509 51.745 0.763 RESID 419 (A): CB 19.161 19.161 20.400 -1.239 RESID 419 (A): H 8.135 8.135 8.436 -0.301 RESID 420 (R): N 120.003 120.003 120.645 -0.642 RESID 420 (R): HA 4.293 4.293 4.855 -0.562 RESID 420 (R): C 176.297 176.297 174.860 1.437 RESID 420 (R): CA 55.933 55.933 55.571 0.362 RESID 420 (R): CB 30.850 30.850 31.672 -0.823 RESID 420 (R): H 8.135 8.135 8.528 -0.393 RESID 421 (W): N 122.280 122.280 123.073 -0.793 RESID 421 (W): HA 4.663 4.663 4.878 -0.215 RESID 421 (W): C 175.856 175.856 174.616 1.240 RESID 421 (W): CA 57.404 57.404 55.989 1.415 RESID 421 (W): CB 29.437 29.437 29.921 -0.484 RESID 421 (W): H 8.159 8.159 8.029 0.130 RESID 422 (D): N 121.980 121.980 119.416 2.564 RESID 422 (D): HA 4.495 4.495 4.668 -0.173 RESID 422 (D): C 176.184 176.184 175.682 0.502 RESID 422 (D): CA 53.899 53.899 53.843 0.056 RESID 422 (D): CB 40.948 40.948 42.501 -1.553 RESID 422 (D): H 8.135 8.135 8.545 -0.410 RESID 423 (E): N 121.990 121.990 118.473 3.517 RESID 423 (E): HA 4.090 4.090 4.650 -0.560 RESID 423 (E): C 176.720 176.720 176.246 0.474 RESID 423 (E): CA 57.169 57.169 55.889 1.280 RESID 423 (E): CB 30.156 30.156 28.881 1.276 RESID 423 (E): H 8.153 8.153 8.682 -0.529 RESID 424 (A): N 123.900 123.900 124.029 -0.129 RESID 424 (A): HA 4.280 4.280 4.314 -0.034 RESID 424 (A): C 178.095 178.095 177.176 0.919 RESID 424 (A): CA 53.017 53.017 53.329 -0.312 RESID 424 (A): CB 19.086 19.086 19.168 -0.082 RESID 424 (A): H 8.243 8.243 7.890 0.353 RESID 425 (S): N 113.881 113.881 116.870 -2.989 RESID 425 (S): HA 4.387 4.387 4.526 -0.139 RESID 425 (S): C 174.338 174.338 173.124 1.214 RESID 425 (S): CA 58.546 58.546 58.400 0.146 RESID 425 (S): CB 63.784 63.784 64.467 -0.683 RESID 425 (S): H 8.063 8.063 8.452 -0.389 RESID 426 (N): N 121.032 121.032 124.329 -3.297 RESID 426 (N): HA 4.706 4.706 5.086 -0.380 RESID 426 (N): C 175.046 175.046 173.838 1.208 RESID 426 (N): CA 53.445 53.445 53.715 -0.270 RESID 426 (N): CB 38.847 38.847 38.954 -0.107 RESID 426 (N): H 8.391 8.391 8.546 -0.154 RESID 427 (V): N 119.463 119.463 122.125 -2.662 RESID 427 (V): HA 4.193 4.193 4.634 -0.441 RESID 427 (V): C 176.213 176.213 175.089 1.124 RESID 427 (V): CA 62.449 62.449 60.605 1.844 RESID 427 (V): CB 32.865 32.865 33.110 -0.245 RESID 427 (V): H 7.954 7.954 7.827 0.127 RESID 428 (T): N 118.226 118.226 116.242 1.984 RESID 428 (T): HA 4.353 4.353 4.682 -0.329 RESID 428 (T): C 174.361 174.361 173.755 0.606 RESID 428 (T): CA 62.065 62.065 62.177 -0.112 RESID 428 (T): CB 69.729 69.729 69.305 0.424 RESID 428 (T): H 8.225 8.225 8.167 0.058 RESID 429 (I): N 123.910 123.910 122.083 1.827 RESID 429 (I): HA 4.188 4.188 4.526 -0.338 RESID 429 (I): C 175.774 175.774 175.113 0.661 RESID 429 (I): CA 60.819 60.819 60.121 0.698 RESID 429 (I): CB 38.719 38.719 39.773 -1.054 RESID 429 (I): H 8.148 8.148 8.043 0.105 RESID 430 (K): N 126.453 126.453 123.192 3.261 RESID 430 (K): HA 4.434 4.434 4.587 -0.153 RESID 430 (K): C 176.241 176.241 175.747 0.494 RESID 430 (K): CA 55.937 55.937 55.658 0.279 RESID 430 (K): CB 33.164 33.164 34.598 -1.434 RESID 430 (K): H 8.406 8.406 8.340 0.066 RESID 431 (V): N 122.496 122.496 123.045 -0.549 RESID 431 (V): HA 4.280 4.280 4.162 0.118 RESID 431 (V): CA 62.303 62.303 62.362 -0.059 RESID 431 (V): CB 33.132 33.132 31.712 1.420 RESID 431 (V): H 8.312 8.312 8.552 -0.240 RESID 432 (S): HA 4.486 4.486 4.570 -0.084 RESID 432 (S): C 173.834 173.834 174.167 -0.333 RESID 432 (S): CA 58.650 58.650 59.016 -0.366 RESID 432 (S): CB 64.152 64.152 63.869 0.283 RESID 433 (T): N 114.706 114.706 113.414 1.292 RESID 433 (T): HA 5.446 5.446 4.561 0.885 RESID 433 (T): C 173.979 173.979 174.429 -0.450 RESID 433 (T): CA 60.412 60.412 61.617 -1.205 RESID 433 (T): CB 71.896 71.896 70.035 1.861 RESID 433 (T): H 7.833 7.833 7.339 0.494 RESID 434 (K): N 122.492 122.492 126.074 -3.582 RESID 434 (K): HA 4.709 4.709 4.809 -0.100 RESID 434 (K): C 173.589 173.589 174.544 -0.955 RESID 434 (K): CA 54.375 54.375 53.314 1.061 RESID 434 (K): CB 36.925 36.925 33.669 3.256 RESID 434 (K): H 8.937 8.937 8.435 0.502 RESID 435 (P): HA 4.267 4.267 4.605 -0.338 RESID 435 (P): C 175.238 175.238 176.251 -1.013 RESID 435 (P): CA 60.923 60.923 62.063 -1.140 RESID 435 (P): CB 31.086 31.086 31.468 -0.382 RESID 436 (C): N 125.422 125.422 125.588 -0.166 RESID 436 (C): HA 3.430 3.430 4.267 -0.837 RESID 436 (C): C 176.770 176.770 175.492 1.278 RESID 436 (C): CA 57.016 57.016 57.325 -0.310 RESID 436 (C): CB 31.698 31.698 28.180 3.518 RESID 436 (C): H 7.768 7.768 8.490 -0.722 RESID 437 (P): HA 3.858 3.858 4.218 -0.360 RESID 437 (P): C 173.608 173.608 176.690 -3.082 RESID 437 (P): CA 64.213 64.213 64.621 -0.408 RESID 437 (P): CB 32.449 32.449 31.555 0.894 RESID 438 (K): N 118.600 118.600 117.826 0.774 RESID 438 (K): HA 3.970 3.970 4.316 -0.346 RESID 438 (K): C 176.887 176.887 177.730 -0.843 RESID 438 (K): CA 57.687 57.687 57.508 0.179 RESID 438 (K): CB 33.124 33.124 33.607 -0.483 RESID 438 (K): H 8.390 8.390 7.737 0.653 RESID 439 (C): N 118.950 118.950 114.389 4.561 RESID 439 (C): HA 4.746 4.746 4.817 -0.071 RESID 439 (C): C 176.650 176.650 175.131 1.519 RESID 439 (C): CA 59.348 59.348 57.964 1.384 RESID 439 (C): CB 31.196 31.196 28.653 2.543 RESID 439 (C): H 8.357 8.357 7.999 0.358 RESID 440 (R): N 117.200 117.200 117.964 -0.764 RESID 440 (R): HA 3.968 3.968 4.155 -0.187 RESID 440 (R): C 175.253 175.253 175.700 -0.447 RESID 440 (R): CA 56.900 56.900 56.779 0.121 RESID 440 (R): CB 26.041 26.041 26.910 -0.869 RESID 440 (R): H 8.065 8.065 8.114 -0.049 RESID 441 (T): N 122.400 122.400 112.625 9.775 RESID 441 (T): HA 4.371 4.371 4.697 -0.326 RESID 441 (T): C 173.702 173.702 172.959 0.743 RESID 441 (T): CA 63.194 63.194 59.152 4.042 RESID 441 (T): CB 68.933 68.933 69.293 -0.360 RESID 441 (T): H 8.643 8.643 7.596 1.047 RESID 442 (P): HA 4.147 4.147 4.641 -0.494 RESID 442 (P): C 176.215 176.215 176.149 0.066 RESID 442 (P): CA 64.197 64.197 63.038 1.159 RESID 442 (P): CB 32.044 32.044 30.879 1.165 RESID 443 (T): N 122.932 122.932 122.460 0.472 RESID 443 (T): HA 4.665 4.665 4.459 0.206 RESID 443 (T): C 172.133 172.133 173.944 -1.811 RESID 443 (T): CA 62.566 62.566 63.290 -0.724 RESID 443 (T): CB 71.562 71.562 70.056 1.506 RESID 443 (T): H 9.116 9.116 8.863 0.253 RESID 444 (E): N 126.390 126.390 127.539 -1.149 RESID 444 (E): HA 4.942 4.942 4.637 0.305 RESID 444 (E): C 175.292 175.292 175.677 -0.385 RESID 444 (E): CA 55.049 55.049 55.705 -0.655 RESID 444 (E): CB 31.861 31.861 30.179 1.682 RESID 444 (E): H 8.720 8.720 8.874 -0.154 RESID 445 (R): N 123.505 123.505 125.049 -1.544 RESID 445 (R): HA 3.711 3.711 4.510 -0.799 RESID 445 (R): C 175.289 175.289 174.774 0.515 RESID 445 (R): CA 55.856 55.856 54.880 0.976 RESID 445 (R): CB 30.675 30.675 32.468 -1.793 RESID 445 (R): H 8.157 8.157 8.398 -0.241 RESID 446 (D): N 126.800 126.800 120.709 6.091 RESID 446 (D): HA 4.641 4.641 4.584 0.057 RESID 446 (D): C 176.020 176.020 176.899 -0.879 RESID 446 (D): CA 52.952 52.952 53.788 -0.836 RESID 446 (D): CB 41.400 41.400 42.024 -0.624 RESID 446 (D): H 8.476 8.476 8.380 0.096 RESID 447 (G): N 111.262 111.262 108.733 2.529 RESID 447 (G): C 174.073 174.073 174.455 -0.382 RESID 447 (G): CA 45.832 45.832 43.769 2.063 RESID 447 (G): H 8.056 8.056 8.352 -0.296 RESID 448 (G): N 108.655 108.655 109.324 -0.669 RESID 448 (G): C 174.020 174.020 174.170 -0.150 RESID 448 (G): CA 45.267 45.267 45.658 -0.391 RESID 448 (G): H 8.380 8.380 7.925 0.455 RESID 449 (C): N 120.628 120.628 116.493 4.135 RESID 449 (C): HA 3.997 3.997 4.864 -0.867 RESID 449 (C): C 174.855 174.855 174.809 0.046 RESID 449 (C): CA 59.291 59.291 55.653 3.638 RESID 449 (C): CB 28.000 28.000 30.681 -2.681 RESID 449 (C): H 7.832 7.832 7.303 0.529 RESID 450 (M): N 123.947 123.947 116.290 7.657 RESID 450 (M): HA 4.551 4.551 4.605 -0.054 RESID 450 (M): C 174.658 174.658 174.813 -0.155 RESID 450 (M): CA 54.970 54.970 56.070 -1.100 RESID 450 (M): CB 34.100 34.100 31.297 2.803 RESID 450 (M): H 8.916 8.916 8.361 0.555 RESID 451 (H): N 120.490 120.490 120.829 -0.339 RESID 451 (H): HA 3.679 3.679 4.182 -0.503 RESID 451 (H): C 172.443 172.443 173.436 -0.993 RESID 451 (H): CA 53.812 53.812 55.453 -1.641 RESID 451 (H): CB 28.900 28.900 29.116 -0.215 RESID 451 (H): H 7.557 7.557 6.987 0.570 RESID 452 (M): N 128.800 128.800 123.747 5.053 RESID 452 (M): HA 4.320 4.320 4.433 -0.113 RESID 452 (M): C 175.479 175.479 173.885 1.594 RESID 452 (M): CA 52.589 52.589 53.042 -0.453 RESID 452 (M): CB 28.074 28.074 31.919 -3.845 RESID 452 (M): H 9.087 9.087 7.830 1.257 RESID 453 (V): N 122.200 122.200 124.302 -2.102 RESID 453 (V): HA 4.794 4.794 4.389 0.405 RESID 453 (V): C 175.476 175.476 174.771 0.705 RESID 453 (V): CA 61.380 61.380 60.280 1.100 RESID 453 (V): CB 33.089 33.089 32.338 0.751 RESID 453 (V): H 8.016 8.016 8.379 -0.363 RESID 454 (C): N 130.353 130.353 128.610 1.743 RESID 454 (C): HA 4.595 4.595 4.634 -0.039 RESID 454 (C): C 177.833 177.833 174.782 3.051 RESID 454 (C): CA 61.571 61.571 58.701 2.870 RESID 454 (C): CB 32.045 32.045 26.402 5.643 RESID 454 (C): H 8.989 8.989 9.223 -0.234 RESID 455 (T): N 119.000 119.000 123.164 -4.164 RESID 455 (T): HA 4.393 4.393 4.318 0.075 RESID 455 (T): C 175.264 175.264 174.274 0.990 RESID 455 (T): CA 61.644 61.644 62.004 -0.360 RESID 455 (T): CB 69.400 69.400 67.975 1.425 RESID 455 (T): H 8.533 8.533 8.252 0.281 RESID 456 (R): N 128.900 128.900 125.888 3.012 RESID 456 (R): HA 4.225 4.225 4.489 -0.264 RESID 456 (R): C 177.782 177.782 175.550 2.232 RESID 456 (R): CA 56.950 56.950 54.682 2.268 RESID 456 (R): CB 30.050 30.050 33.694 -3.644 RESID 456 (R): H 9.036 9.036 7.883 1.153 RESID 457 (A): N 133.152 133.152 127.416 5.736 RESID 457 (A): HA 4.146 4.146 4.299 -0.153 RESID 457 (A): C 178.757 178.757 177.458 1.299 RESID 457 (A): CA 53.929 53.929 53.087 0.842 RESID 457 (A): CB 17.710 17.710 17.302 0.408 RESID 457 (A): H 9.042 9.042 8.670 0.372 RESID 458 (G): N 111.200 111.200 110.741 0.459 RESID 458 (G): C 173.558 173.558 173.891 -0.333 RESID 458 (G): CA 45.436 45.436 44.758 0.678 RESID 458 (G): H 8.830 8.830 8.379 0.451 RESID 459 (C): N 123.040 123.040 119.668 3.372 RESID 459 (C): HA 4.622 4.622 4.911 -0.289 RESID 459 (C): C 176.591 176.591 174.890 1.701 RESID 459 (C): CA 60.499 60.499 59.059 1.440 RESID 459 (C): CB 30.174 30.174 28.838 1.336 RESID 459 (C): H 8.042 8.042 8.197 -0.155 RESID 460 (G): N 104.500 104.500 110.692 -6.192 RESID 460 (G): C 173.716 173.716 174.096 -0.380 RESID 460 (G): CA 46.008 46.008 45.550 0.458 RESID 460 (G): H 7.705 7.705 8.133 -0.428 RESID 461 (F): N 124.949 124.949 120.906 4.043 RESID 461 (F): HA 4.580 4.580 4.694 -0.114 RESID 461 (F): C 174.447 174.447 173.890 0.557 RESID 461 (F): CA 59.946 59.946 57.086 2.860 RESID 461 (F): CB 41.300 41.300 41.463 -0.163 RESID 461 (F): H 8.947 8.947 7.581 1.366 RESID 462 (E): N 125.272 125.272 125.612 -0.340 RESID 462 (E): HA 5.721 5.721 5.065 0.656 RESID 462 (E): C 176.067 176.067 175.028 1.039 RESID 462 (E): CA 54.624 54.624 54.772 -0.148 RESID 462 (E): CB 31.255 31.255 32.351 -1.096 RESID 462 (E): H 7.799 7.799 7.732 0.067 RESID 463 (W): N 121.524 121.524 119.520 2.004 RESID 463 (W): HA 5.506 5.506 5.341 0.165 RESID 463 (W): C 172.844 172.844 174.918 -2.074 RESID 463 (W): CA 53.771 53.771 54.795 -1.024 RESID 463 (W): CB 31.736 31.736 31.700 0.037 RESID 463 (W): H 9.300 9.300 8.801 0.499 RESID 464 (C): N 120.868 120.868 120.917 -0.049 RESID 464 (C): HA 5.416 5.416 4.790 0.626 RESID 464 (C): C 177.213 177.213 176.258 0.955 RESID 464 (C): CA 57.776 57.776 59.390 -1.614 RESID 464 (C): CB 32.930 32.930 28.819 4.112 RESID 464 (C): H 8.752 8.752 9.271 -0.519 RESID 465 (W): N 131.209 131.209 128.602 2.607 RESID 465 (W): HA 4.427 4.427 4.563 -0.136 RESID 465 (W): C 176.051 176.051 176.408 -0.357 RESID 465 (W): CA 60.763 60.763 59.532 1.232 RESID 465 (W): CB 31.126 31.126 29.941 1.185 RESID 465 (W): H 9.809 9.809 8.417 1.392 RESID 466 (V): N 118.233 118.233 113.400 4.833 RESID 466 (V): HA 3.624 3.624 3.569 0.055 RESID 466 (V): C 178.943 178.943 175.598 3.345 RESID 466 (V): CA 65.602 65.602 62.821 2.781 RESID 466 (V): CB 33.172 33.172 30.830 2.342 RESID 466 (V): H 8.627 8.627 7.671 0.956 RESID 467 (C): HA 3.431 3.431 4.708 -1.277 RESID 467 (C): CA 56.999 56.999 56.724 0.275 RESID 467 (C): CB 31.870 31.870 30.862 1.008 RESID 467 (C): H 7.820 7.820 7.373 0.447 RESID 468 (Q): HA 4.036 4.036 4.510 -0.474 RESID 468 (Q): CA 58.051 58.051 56.422 1.629 RESID 468 (Q): CB 26.476 26.476 28.683 -2.207 RESID 469 (T): HA 4.685 4.685 4.620 0.065 RESID 469 (T): C 173.351 173.351 173.656 -0.305 RESID 469 (T): CA 59.176 59.176 60.557 -1.381 RESID 469 (T): CB 71.775 71.775 71.428 0.347 RESID 470 (E): N 120.940 120.940 120.015 0.925 RESID 470 (E): HA 4.293 4.293 5.010 -0.717 RESID 470 (E): C 175.539 175.539 176.114 -0.575 RESID 470 (E): CA 57.015 57.015 55.667 1.348 RESID 470 (E): CB 29.965 29.965 31.919 -1.954 RESID 470 (E): H 8.912 8.912 8.640 0.272 RESID 471 (W): N 126.998 126.998 124.966 2.032 RESID 471 (W): HA 4.293 4.293 4.149 0.144 RESID 471 (W): C 175.408 175.408 175.011 0.397 RESID 471 (W): CA 58.220 58.220 59.494 -1.274 RESID 471 (W): CB 29.500 29.500 28.908 0.592 RESID 471 (W): H 8.350 8.350 8.921 -0.571 RESID 472 (T): N 117.480 117.480 116.287 1.193 RESID 472 (T): HA 4.444 4.444 4.318 0.126 RESID 472 (T): CA 58.930 58.930 59.578 -0.648 RESID 472 (T): H 8.069 8.069 7.325 0.744 RESID 473 (R): HA 3.773 3.773 3.774 -0.001 RESID 473 (R): C 178.053 178.053 176.704 1.349 RESID 473 (R): CA 58.088 58.088 58.844 -0.756 RESID 473 (R): CB 29.426 29.426 30.077 -0.651 RESID 474 (D): N 119.900 119.900 119.081 0.819 RESID 474 (D): HA 4.215 4.215 4.405 -0.190 RESID 474 (D): C 178.197 178.197 176.840 1.357 RESID 474 (D): CA 56.802 56.802 56.548 0.254 RESID 474 (D): CB 40.182 40.182 40.712 -0.530 RESID 474 (D): H 7.718 7.718 8.579 -0.861 RESID 475 (C): N 121.000 121.000 117.236 3.764 RESID 475 (C): HA 3.367 3.367 4.389 -1.022 RESID 475 (C): CA 64.533 64.533 59.802 4.731 RESID 475 (C): CB 29.092 29.092 27.579 1.513 RESID 475 (C): H 6.953 6.953 7.501 -0.548 RESID 476 (M): HA 4.021 4.021 4.202 -0.181 RESID 476 (M): CA 58.010 58.010 58.072 -0.062 RESID 476 (M): CB 32.550 32.550 32.175 0.375 RESID 477 (G): N 111.938 111.938 105.803 6.135 RESID 477 (G): C 174.406 174.406 174.055 0.351 RESID 477 (G): CA 45.616 45.616 44.734 0.882 RESID 477 (G): H 9.155 9.155 7.686 1.469 RESID 478 (A): N 121.900 121.900 125.128 -3.228 RESID 478 (A): HA 4.291 4.291 4.417 -0.126 RESID 478 (A): C 178.196 178.196 177.180 1.016 RESID 478 (A): CA 53.440 53.440 53.093 0.347 RESID 478 (A): CB 20.390 20.390 19.796 0.594 RESID 478 (A): H 7.347 7.347 8.184 -0.837 RESID 479 (H): N 115.200 115.200 111.340 3.860 RESID 479 (H): HA 4.903 4.903 4.409 0.494 RESID 479 (H): C 173.325 173.325 174.960 -1.635 RESID 479 (H): CA 54.526 54.526 54.507 0.020 RESID 479 (H): CB 27.600 27.600 30.139 -2.539 RESID 479 (H): H 8.297 8.297 7.582 0.715 RESID 480 (W): N 121.780 121.780 122.705 -0.925 RESID 480 (W): HA 4.295 4.295 4.541 -0.246 RESID 480 (W): C 175.568 175.568 174.402 1.166 RESID 480 (W): CA 58.358 58.358 59.645 -1.287 RESID 480 (W): CB 29.550 29.550 30.375 -0.825 RESID 480 (W): H 8.081 8.081 7.551 0.530 RESID 481 (F): HA 4.845 4.845 5.008 -0.163 RESID 481 (F): C 175.126 175.126 174.176 0.950 RESID 481 (F): CA 56.471 56.471 55.731 0.740 RESID 481 (F): CB 41.006 41.006 40.744 0.262 N HA C CA CB H RESID 344 (Y): -3.769 0.021 0.767 -0.021 1.013 -0.785 RESID 345 (V): -2.301 -0.460 1.736 1.569 0.166 -0.013 RESID 346 (L): -4.625 -0.454 1.594 1.157 1.508 -0.533 RESID 347 (Q): -1.978 -0.378 1.646 0.634 -2.512 -0.247 RESID 348 (A): 1.627 -0.411 1.399 0.522 -1.254 -0.143 RESID 349 (G): 0.464 ----- -0.445 0.317 ----- -0.439 RESID 350 (G): 0.965 ----- 0.887 -0.461 ----- 0.750 RESID 351 (V): 0.056 -0.261 -0.268 0.975 -0.650 0.058 RESID 352 (L): 3.913 0.190 0.964 -0.030 -3.004 -0.177 RESID 353 (C): 3.872 0.121 2.318 0.256 4.650 0.343 RESID 354 (P): ----- 0.271 1.503 -0.541 1.218 ----- RESID 355 (Q): 8.528 -0.336 0.838 2.712 -0.234 1.519 RESID 357 (G): ----- ----- -0.855 0.549 ----- ----- RESID 358 (C): 4.033 0.032 0.685 1.168 0.083 0.364 RESID 359 (G): -6.039 ----- -0.824 -0.028 ----- -0.553 RESID 360 (M): 0.888 0.034 -1.076 -1.037 -0.809 0.706 RESID 361 (G): 1.245 ----- 0.676 1.352 ----- 0.521 RESID 362 (L): 2.410 -0.118 0.159 0.683 -1.042 0.033 RESID 363 (L): 2.416 0.069 0.171 -0.074 -2.108 -0.080 RESID 364 (V): -3.159 0.246 0.365 -0.676 1.682 -0.112 RESID 365 (E): -1.092 0.163 -0.781 -0.249 0.497 0.500 RESID 366 (P): ----- -0.002 0.268 -0.234 -0.001 ----- RESID 367 (D): -0.447 -0.200 -0.121 0.796 -0.209 0.040 RESID 368 (C): -2.664 0.280 -0.938 -1.447 0.846 -0.221 RESID 369 (R): ----- -0.490 -0.262 1.706 0.801 ----- RESID 370 (K): 0.733 -0.458 0.385 1.109 -0.161 -0.008 RESID 371 (V): 3.598 -0.026 -0.654 0.206 0.314 0.014 RESID 372 (T): -2.393 0.039 -0.188 -0.622 -1.349 -0.134 RESID 373 (C): 4.703 -0.079 0.627 1.118 3.598 0.152 RESID 374 (Q): 3.098 -0.197 0.441 0.492 1.683 -0.706 RESID 375 (N): -0.172 0.102 -1.583 0.255 0.142 0.626 RESID 376 (G): 1.124 ----- 0.181 0.729 ----- -1.222 RESID 377 (C): 12.528 -0.183 3.316 2.347 2.885 1.760 RESID 378 (G): 6.547 ----- 0.741 0.161 ----- 0.527 RESID 379 (Y): 1.582 -0.340 -0.153 1.494 -1.576 0.820 RESID 380 (V): 1.726 -0.211 1.406 -0.070 0.147 -0.521 RESID 381 (F): 1.972 0.205 -0.360 -0.213 1.929 1.851 RESID 382 (C): 0.087 0.801 1.396 -0.604 2.713 0.057 RESID 383 (R): 9.025 -0.090 -0.842 1.092 1.241 1.354 RESID 384 (N): -0.001 -0.110 0.615 1.724 -1.010 1.166 RESID 385 (C): 1.264 0.201 1.923 1.479 3.014 -0.060 RESID 386 (L): 1.227 -0.343 -1.113 2.613 -3.774 0.230 RESID 387 (Q): -2.595 0.327 -1.555 -1.692 1.720 0.684 RESID 388 (G): -1.797 ----- -0.344 0.770 ----- 0.321 RESID 389 (Y): 5.141 -0.496 -1.266 4.445 0.670 -0.278 RESID 390 (H): -5.203 -0.191 -0.509 -2.436 0.066 -2.749 RESID 391 (I): -4.280 -0.122 2.456 -1.066 0.480 0.094 RESID 392 (G): -1.237 ----- 0.474 0.968 ----- 0.539 RESID 393 (E): -1.876 -0.287 0.490 0.411 0.092 -0.027 RESID 394 (C): 0.758 -0.913 0.781 0.948 2.946 -0.101 RESID 395 (L): 2.975 -0.454 0.479 -0.052 -1.883 0.270 RESID 396 (P): ----- -0.301 0.582 1.118 -1.322 ----- RESID 397 (E): 2.052 0.078 0.768 0.850 1.539 0.173 RESID 398 (G): -5.684 ----- 0.554 0.832 ----- 0.669 RESID 399 (T): -2.347 -0.010 0.698 0.148 0.191 0.503 RESID 400 (G): 1.861 ----- 1.336 -0.079 ----- 0.177 RESID 401 (A): -1.265 -0.237 1.600 0.744 -0.662 0.021 RESID 402 (S): -0.267 0.109 1.490 -0.346 0.522 0.031 RESID 403 (A): -2.180 -0.086 2.023 0.991 -1.522 0.210 RESID 404 (T): -2.162 ----- 0.581 0.174 0.129 -0.055 RESID 405 (N): -0.262 ----- ----- ----- ----- -0.221 RESID 407 (C): ----- -0.651 1.407 0.165 -2.473 ----- RESID 408 (E): 1.857 ----- 1.378 0.776 -1.867 -0.698 RESID 409 (Y): 2.411 -0.691 1.524 0.710 -2.127 -0.655 RESID 410 (T): 0.326 -0.081 0.981 -0.076 -0.089 -0.202 RESID 411 (V): 1.988 -0.581 0.430 0.490 -0.203 -0.060 RESID 412 (D): 0.298 -0.077 ----- -0.671 -0.007 -0.192 RESID 413 (P): ----- -0.219 1.505 1.157 -0.232 ----- RESID 414 (N): -1.758 -0.018 0.451 0.909 -0.598 0.020 RESID 415 (R): 0.063 -0.531 1.430 1.212 -0.907 -0.909 RESID 416 (A): 1.677 ----- 2.011 1.141 -1.168 -0.119 RESID 417 (A): -3.276 -0.637 1.975 0.831 -1.427 -0.210 RESID 418 (E): -1.213 -0.507 1.427 0.981 -0.562 -0.444 RESID 419 (A): 1.453 -0.369 1.746 0.763 -1.239 -0.301 RESID 420 (R): -0.642 -0.562 1.437 0.362 -0.823 -0.393 RESID 421 (W): -0.793 -0.215 1.240 1.415 -0.484 0.130 RESID 422 (D): 2.564 -0.173 0.502 0.056 -1.553 -0.410 RESID 423 (E): 3.517 -0.560 0.474 1.280 1.276 -0.529 RESID 424 (A): -0.129 -0.034 0.919 -0.312 -0.082 0.353 RESID 425 (S): -2.989 -0.139 1.214 0.146 -0.683 -0.389 RESID 426 (N): -3.297 -0.380 1.208 -0.270 -0.107 -0.154 RESID 427 (V): -2.662 -0.441 1.124 1.844 -0.245 0.127 RESID 428 (T): 1.984 -0.329 0.606 -0.112 0.424 0.058 RESID 429 (I): 1.827 -0.338 0.661 0.698 -1.054 0.105 RESID 430 (K): 3.261 -0.153 0.494 0.279 -1.434 0.066 RESID 431 (V): -0.549 0.118 ----- -0.059 1.420 -0.240 RESID 432 (S): ----- -0.084 -0.333 -0.366 0.283 ----- RESID 433 (T): 1.292 0.885 -0.450 -1.205 1.861 0.494 RESID 434 (K): -3.582 -0.100 -0.955 1.061 3.256 0.502 RESID 435 (P): ----- -0.338 -1.013 -1.140 -0.382 ----- RESID 436 (C): -0.166 -0.837 1.278 -0.310 3.518 -0.722 RESID 437 (P): ----- -0.360 -3.082 -0.408 0.894 ----- RESID 438 (K): 0.774 -0.346 -0.843 0.179 -0.483 0.653 RESID 439 (C): 4.561 -0.071 1.519 1.384 2.543 0.358 RESID 440 (R): -0.764 -0.187 -0.447 0.121 -0.869 -0.049 RESID 441 (T): 9.775 -0.326 0.743 4.042 -0.360 1.047 RESID 442 (P): ----- -0.494 0.066 1.159 1.165 ----- RESID 443 (T): 0.472 0.206 -1.811 -0.724 1.506 0.253 RESID 444 (E): -1.149 0.305 -0.385 -0.655 1.682 -0.154 RESID 445 (R): -1.544 -0.799 0.515 0.976 -1.793 -0.241 RESID 446 (D): 6.091 0.057 -0.879 -0.836 -0.624 0.096 RESID 447 (G): 2.529 ----- -0.382 2.063 ----- -0.296 RESID 448 (G): -0.669 ----- -0.150 -0.391 ----- 0.455 RESID 449 (C): 4.135 -0.867 0.046 3.638 -2.681 0.529 RESID 450 (M): 7.657 -0.054 -0.155 -1.100 2.803 0.555 RESID 451 (H): -0.339 -0.503 -0.993 -1.641 -0.215 0.570 RESID 452 (M): 5.053 -0.113 1.594 -0.453 -3.845 1.257 RESID 453 (V): -2.102 0.405 0.705 1.100 0.751 -0.363 RESID 454 (C): 1.743 -0.039 3.051 2.870 5.643 -0.234 RESID 455 (T): -4.164 0.075 0.990 -0.360 1.425 0.281 RESID 456 (R): 3.012 -0.264 2.232 2.268 -3.644 1.153 RESID 457 (A): 5.736 -0.153 1.299 0.842 0.408 0.372 RESID 458 (G): 0.459 ----- -0.333 0.678 ----- 0.451 RESID 459 (C): 3.372 -0.289 1.701 1.440 1.336 -0.155 RESID 460 (G): -6.192 ----- -0.380 0.458 ----- -0.428 RESID 461 (F): 4.043 -0.114 0.557 2.860 -0.163 1.366 RESID 462 (E): -0.340 0.656 1.039 -0.148 -1.096 0.067 RESID 463 (W): 2.004 0.165 -2.074 -1.024 0.037 0.499 RESID 464 (C): -0.049 0.626 0.955 -1.614 4.112 -0.519 RESID 465 (W): 2.607 -0.136 -0.357 1.232 1.185 1.392 RESID 466 (V): 4.833 0.055 3.345 2.781 2.342 0.956 RESID 467 (C): ----- -1.277 ----- 0.275 1.008 0.447 RESID 468 (Q): ----- -0.474 ----- 1.629 -2.207 ----- RESID 469 (T): ----- 0.065 -0.305 -1.381 0.347 ----- RESID 470 (E): 0.925 -0.717 -0.575 1.348 -1.954 0.272 RESID 471 (W): 2.032 0.144 0.397 -1.274 0.592 -0.571 RESID 472 (T): 1.193 0.126 ----- -0.648 ----- 0.744 RESID 473 (R): ----- -0.001 1.349 -0.756 -0.651 ----- RESID 474 (D): 0.819 -0.190 1.357 0.254 -0.530 -0.861 RESID 475 (C): 3.764 -1.022 ----- 4.731 1.513 -0.548 RESID 476 (M): ----- -0.181 ----- -0.062 0.375 ----- RESID 477 (G): 6.135 ----- 0.351 0.882 ----- 1.469 RESID 478 (A): -3.228 -0.126 1.016 0.347 0.594 -0.837 RESID 479 (H): 3.860 0.494 -1.635 0.020 -2.539 0.715 RESID 480 (W): -0.925 -0.246 1.166 -1.287 -0.825 0.530 RESID 481 (F): ----- -0.163 0.950 0.740 0.262 ----- DATA CS_STAT_INFO N RMS: 3.379 ppm Count: 120 Average Difference: -0.864 +/- 3.281 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 146 Average Difference: 0.113 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 129 Average Difference: -0.511 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 136 Average Difference: -0.499 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 1.707 ppm Count: 119 Average Difference: -0.105 +/- 1.711 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 121 Average Difference: -0.118 +/- 0.639 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 123.192 -2.147 RESID 343 (E): HA 4.165 4.165 4.355 -0.190 RESID 343 (E): C 176.529 176.529 175.448 1.081 RESID 343 (E): CA 57.162 57.162 56.314 0.848 RESID 343 (E): CB 30.204 30.204 28.978 1.226 RESID 343 (E): H 8.293 8.293 8.660 -0.367 RESID 344 (Y): N 121.000 121.000 126.843 -5.843 RESID 344 (Y): HA 4.538 4.538 4.570 -0.032 RESID 344 (Y): C 175.897 175.897 174.538 1.359 RESID 344 (Y): CA 58.179 58.179 57.296 0.883 RESID 344 (Y): CB 38.600 38.600 37.759 0.841 RESID 344 (Y): H 8.040 8.040 8.557 -0.517 RESID 345 (V): N 121.900 121.900 126.302 -4.402 RESID 345 (V): HA 3.939 3.939 4.212 -0.273 RESID 345 (V): C 176.143 176.143 175.626 0.517 RESID 345 (V): CA 62.867 62.867 62.177 0.690 RESID 345 (V): CB 32.799 32.799 32.112 0.687 RESID 345 (V): H 7.856 7.856 7.951 -0.095 RESID 346 (L): N 124.950 124.950 123.395 1.555 RESID 346 (L): HA 4.243 4.243 4.474 -0.231 RESID 346 (L): C 177.747 177.747 175.894 1.853 RESID 346 (L): CA 55.500 55.500 54.626 0.874 RESID 346 (L): CB 42.252 42.252 43.097 -0.845 RESID 346 (L): H 8.127 8.127 8.423 -0.296 RESID 347 (Q): N 121.452 121.452 119.038 2.414 RESID 347 (Q): HA 4.286 4.286 4.436 -0.150 RESID 347 (Q): C 175.833 175.833 174.904 0.929 RESID 347 (Q): CA 55.988 55.988 54.769 1.219 RESID 347 (Q): CB 29.375 29.375 30.299 -0.924 RESID 347 (Q): H 8.270 8.270 7.356 0.914 RESID 348 (A): N 124.466 124.466 123.433 1.033 RESID 348 (A): HA 4.321 4.321 4.293 0.028 RESID 348 (A): C 177.929 177.929 177.335 0.594 RESID 348 (A): CA 52.703 52.703 51.766 0.937 RESID 348 (A): CB 19.002 19.002 19.735 -0.734 RESID 348 (A): H 8.227 8.227 8.706 -0.479 RESID 349 (G): N 108.193 108.193 107.466 0.727 RESID 349 (G): C 174.269 174.269 173.653 0.616 RESID 349 (G): CA 45.227 45.227 45.057 0.170 RESID 349 (G): H 8.298 8.298 8.048 0.250 RESID 350 (G): N 108.073 108.073 108.222 -0.149 RESID 350 (G): C 172.979 172.979 173.173 -0.194 RESID 350 (G): CA 44.935 44.935 44.590 0.345 RESID 350 (G): H 8.156 8.156 7.921 0.235 RESID 351 (V): N 119.058 119.058 122.684 -3.626 RESID 351 (V): HA 4.416 4.416 4.544 -0.128 RESID 351 (V): C 173.412 173.412 174.142 -0.730 RESID 351 (V): CA 60.663 60.663 59.784 0.879 RESID 351 (V): CB 34.866 34.866 35.130 -0.264 RESID 351 (V): H 8.541 8.541 8.828 -0.287 RESID 352 (L): N 125.800 125.800 123.887 1.913 RESID 352 (L): HA 4.765 4.765 4.587 0.178 RESID 352 (L): C 176.218 176.218 175.683 0.535 RESID 352 (L): CA 53.341 53.341 53.681 -0.340 RESID 352 (L): CB 42.706 42.706 43.501 -0.795 RESID 352 (L): H 8.151 8.151 8.484 -0.333 RESID 353 (C): N 126.825 126.825 124.414 2.411 RESID 353 (C): HA 4.107 4.107 4.384 -0.277 RESID 353 (C): C 176.655 176.655 174.388 2.267 RESID 353 (C): CA 57.731 57.731 57.159 0.572 RESID 353 (C): CB 31.865 31.865 27.954 3.910 RESID 353 (C): H 8.794 8.794 8.601 0.193 RESID 354 (P): HA 4.420 4.420 4.313 0.107 RESID 354 (P): C 177.512 177.512 175.966 1.546 RESID 354 (P): CA 62.992 62.992 63.101 -0.109 RESID 354 (P): CB 32.567 32.567 31.430 1.137 RESID 355 (Q): N 126.800 126.800 121.059 5.741 RESID 355 (Q): HA 4.275 4.275 4.521 -0.246 RESID 355 (Q): C 175.516 175.516 174.114 1.402 RESID 355 (Q): CA 54.793 54.793 52.867 1.926 RESID 355 (Q): CB 28.547 28.547 29.295 -0.748 RESID 355 (Q): H 9.033 9.033 7.543 1.490 RESID 357 (G): C 173.229 173.229 173.838 -0.609 RESID 357 (G): CA 45.254 45.254 44.722 0.532 RESID 358 (C): N 123.500 123.500 119.641 3.859 RESID 358 (C): HA 4.533 4.533 4.964 -0.431 RESID 358 (C): C 176.157 176.157 175.934 0.223 RESID 358 (C): CA 60.268 60.268 59.121 1.147 RESID 358 (C): CB 29.375 29.375 28.923 0.452 RESID 358 (C): H 7.720 7.720 7.968 -0.248 RESID 359 (G): N 104.400 104.400 110.211 -5.811 RESID 359 (G): C 174.080 174.080 174.989 -0.909 RESID 359 (G): CA 46.064 46.064 46.399 -0.335 RESID 359 (G): H 7.756 7.756 8.238 -0.482 RESID 360 (M): N 121.300 121.300 120.602 0.698 RESID 360 (M): HA 4.343 4.343 4.279 0.064 RESID 360 (M): C 175.641 175.641 177.048 -1.407 RESID 360 (M): CA 55.923 55.923 57.226 -1.303 RESID 360 (M): CB 33.091 33.091 34.131 -1.040 RESID 360 (M): H 8.229 8.229 7.588 0.641 RESID 361 (G): N 109.000 109.000 105.876 3.124 RESID 361 (G): C 173.774 173.774 172.794 0.980 RESID 361 (G): CA 45.838 45.838 44.576 1.262 RESID 361 (G): H 8.347 8.347 8.062 0.285 RESID 362 (L): N 126.725 126.725 125.261 1.464 RESID 362 (L): HA 4.675 4.675 4.839 -0.164 RESID 362 (L): C 175.865 175.865 175.747 0.118 RESID 362 (L): CA 54.190 54.190 53.105 1.085 RESID 362 (L): CB 44.050 44.050 44.131 -0.081 RESID 362 (L): H 8.935 8.935 8.953 -0.018 RESID 363 (L): N 123.742 123.742 126.431 -2.689 RESID 363 (L): HA 4.677 4.677 4.487 0.190 RESID 363 (L): C 176.162 176.162 175.459 0.703 RESID 363 (L): CA 54.342 54.342 54.783 -0.441 RESID 363 (L): CB 42.210 42.210 43.158 -0.948 RESID 363 (L): H 8.481 8.481 8.804 -0.323 RESID 364 (V): N 120.980 120.980 128.096 -7.116 RESID 364 (V): HA 4.397 4.397 4.308 0.089 RESID 364 (V): C 175.592 175.592 174.616 0.976 RESID 364 (V): CA 60.460 60.460 61.102 -0.642 RESID 364 (V): CB 34.125 34.125 31.726 2.399 RESID 364 (V): H 8.155 8.155 8.118 0.037 RESID 365 (E): N 126.950 126.950 126.206 0.744 RESID 365 (E): HA 4.610 4.610 4.451 0.159 RESID 365 (E): C 175.427 175.427 176.293 -0.866 RESID 365 (E): CA 54.551 54.551 54.899 -0.348 RESID 365 (E): CB 29.780 29.780 29.331 0.449 RESID 365 (E): H 8.900 8.900 8.410 0.490 RESID 366 (P): HA 4.262 4.262 4.264 -0.002 RESID 366 (P): C 177.013 177.013 176.642 0.371 RESID 366 (P): CA 64.463 64.463 65.145 -0.682 RESID 366 (P): CB 32.048 32.048 31.866 0.182 RESID 367 (D): N 115.459 115.459 115.110 0.349 RESID 367 (D): HA 4.495 4.495 4.737 -0.242 RESID 367 (D): C 175.123 175.123 175.721 -0.598 RESID 367 (D): CA 54.503 54.503 53.754 0.749 RESID 367 (D): CB 40.123 40.123 40.729 -0.606 RESID 367 (D): H 8.439 8.439 8.476 -0.037 RESID 368 (C): N 118.700 118.700 121.560 -2.860 RESID 368 (C): HA 4.570 4.570 4.364 0.206 RESID 368 (C): C 173.806 173.806 174.545 -0.739 RESID 368 (C): CA 58.581 58.581 59.163 -0.582 RESID 368 (C): CB 28.450 28.450 27.229 1.221 RESID 368 (C): H 7.515 7.515 7.784 -0.269 RESID 369 (R): HA 4.265 4.265 4.553 -0.288 RESID 369 (R): C 174.908 174.908 174.800 0.108 RESID 369 (R): CA 57.669 57.669 55.894 1.775 RESID 369 (R): CB 32.274 32.274 30.585 1.689 RESID 370 (K): N 121.022 121.022 119.917 1.105 RESID 370 (K): HA 4.170 4.170 3.741 0.429 RESID 370 (K): C 174.868 174.868 173.922 0.946 RESID 370 (K): CA 56.554 56.554 55.671 0.883 RESID 370 (K): CB 33.140 33.140 33.469 -0.329 RESID 370 (K): H 7.740 7.740 7.306 0.434 RESID 371 (V): N 128.362 128.362 127.310 1.052 RESID 371 (V): HA 4.133 4.133 4.115 0.017 RESID 371 (V): C 173.402 173.402 173.970 -0.568 RESID 371 (V): CA 60.777 60.777 60.398 0.379 RESID 371 (V): CB 33.000 33.000 32.739 0.262 RESID 371 (V): H 8.647 8.647 8.037 0.610 RESID 372 (T): N 119.667 119.667 122.543 -2.876 RESID 372 (T): HA 5.032 5.032 4.742 0.290 RESID 372 (T): C 174.339 174.339 173.859 0.480 RESID 372 (T): CA 60.881 60.881 61.654 -0.773 RESID 372 (T): CB 70.471 70.471 71.382 -0.911 RESID 372 (T): H 8.087 8.087 8.322 -0.235 RESID 373 (C): N 132.554 132.554 126.869 5.685 RESID 373 (C): HA 4.802 4.802 4.600 0.202 RESID 373 (C): C 176.791 176.791 176.202 0.589 RESID 373 (C): CA 58.504 58.504 58.501 0.003 RESID 373 (C): CB 28.311 28.311 24.730 3.581 RESID 373 (C): H 9.322 9.322 9.304 0.018 RESID 374 (Q): N 125.890 125.890 123.346 2.544 RESID 374 (Q): HA 4.000 4.000 4.174 -0.174 RESID 374 (Q): C 176.827 176.827 176.222 0.605 RESID 374 (Q): CA 58.300 58.300 57.857 0.443 RESID 374 (Q): CB 29.664 29.664 28.374 1.290 RESID 374 (Q): H 7.856 7.856 8.563 -0.707 RESID 375 (N): N 115.342 115.342 116.436 -1.094 RESID 375 (N): HA 4.887 4.887 4.808 0.079 RESID 375 (N): C 174.049 174.049 174.874 -0.825 RESID 375 (N): CA 53.047 53.047 52.836 0.211 RESID 375 (N): CB 38.916 38.916 39.092 -0.176 RESID 375 (N): H 8.913 8.913 8.395 0.518 RESID 376 (G): N 109.098 109.098 108.244 0.854 RESID 376 (G): C 174.110 174.110 172.740 1.370 RESID 376 (G): CA 46.386 46.386 45.703 0.684 RESID 376 (G): H 7.162 7.162 7.816 -0.654 RESID 377 (C): N 132.546 132.546 122.303 10.243 RESID 377 (C): HA 4.764 4.764 4.825 -0.061 RESID 377 (C): C 177.355 177.355 175.888 1.467 RESID 377 (C): CA 59.988 59.988 56.592 3.396 RESID 377 (C): CB 32.365 32.365 25.676 6.689 RESID 377 (C): H 9.800 9.800 8.301 1.499 RESID 378 (G): N 113.851 113.851 111.933 1.918 RESID 378 (G): C 173.404 173.404 172.983 0.421 RESID 378 (G): CA 45.863 45.863 45.826 0.037 RESID 378 (G): H 8.820 8.820 8.508 0.312 RESID 379 (Y): N 125.532 125.532 126.620 -1.088 RESID 379 (Y): HA 4.478 4.478 4.632 -0.154 RESID 379 (Y): C 173.661 173.661 174.096 -0.435 RESID 379 (Y): CA 59.180 59.180 56.992 2.188 RESID 379 (Y): CB 40.108 40.108 41.976 -1.868 RESID 379 (Y): H 9.054 9.054 8.096 0.958 RESID 380 (V): N 124.461 124.461 128.615 -4.154 RESID 380 (V): HA 4.818 4.818 4.543 0.275 RESID 380 (V): C 175.876 175.876 174.110 1.766 RESID 380 (V): CA 60.797 60.797 60.862 -0.065 RESID 380 (V): CB 32.610 32.610 32.935 -0.325 RESID 380 (V): H 7.238 7.238 7.978 -0.740 RESID 381 (F): N 124.588 124.588 124.717 -0.129 RESID 381 (F): HA 5.273 5.273 4.846 0.427 RESID 381 (F): C 173.242 173.242 173.607 -0.365 RESID 381 (F): CA 55.210 55.210 55.147 0.063 RESID 381 (F): CB 42.090 42.090 40.800 1.290 RESID 381 (F): H 9.424 9.424 7.341 2.083 RESID 382 (C): N 120.221 120.221 121.203 -0.982 RESID 382 (C): HA 4.902 4.902 4.822 0.080 RESID 382 (C): C 177.165 177.165 176.167 0.998 RESID 382 (C): CA 57.691 57.691 58.229 -0.538 RESID 382 (C): CB 32.475 32.475 30.129 2.346 RESID 382 (C): H 8.673 8.673 8.597 0.076 RESID 383 (R): N 129.347 129.347 123.974 5.373 RESID 383 (R): HA 4.021 4.021 4.361 -0.340 RESID 383 (R): C 175.012 175.012 176.066 -1.054 RESID 383 (R): CA 58.686 58.686 57.887 0.799 RESID 383 (R): CB 30.900 30.900 29.568 1.332 RESID 383 (R): H 9.534 9.534 8.787 0.747 RESID 384 (N): N 117.772 117.772 116.741 1.031 RESID 384 (N): HA 4.708 4.708 4.818 -0.110 RESID 384 (N): C 175.656 175.656 174.810 0.846 RESID 384 (N): CA 55.778 55.778 54.123 1.655 RESID 384 (N): CB 39.475 39.475 41.115 -1.640 RESID 384 (N): H 8.840 8.840 7.890 0.950 RESID 385 (C): N 115.876 115.876 113.284 2.592 RESID 385 (C): HA 5.028 5.028 4.935 0.093 RESID 385 (C): C 175.703 175.703 173.964 1.739 RESID 385 (C): CA 58.112 58.112 57.193 0.919 RESID 385 (C): CB 32.359 32.359 30.464 1.895 RESID 385 (C): H 7.868 7.868 7.955 -0.087 RESID 386 (L): N 120.082 120.082 119.581 0.501 RESID 386 (L): HA 4.313 4.313 4.798 -0.485 RESID 386 (L): C 175.722 175.722 176.924 -1.202 RESID 386 (L): CA 57.009 57.009 54.565 2.444 RESID 386 (L): CB 38.412 38.412 41.514 -3.102 RESID 386 (L): H 8.514 8.514 8.398 0.116 RESID 387 (Q): N 117.579 117.579 120.194 -2.615 RESID 387 (Q): HA 4.776 4.776 4.300 0.476 RESID 387 (Q): C 175.299 175.299 176.672 -1.373 RESID 387 (Q): CA 54.017 54.017 55.539 -1.522 RESID 387 (Q): CB 30.307 30.307 27.728 2.579 RESID 387 (Q): H 8.248 8.248 7.430 0.818 RESID 388 (G): N 106.107 106.107 107.500 -1.393 RESID 388 (G): C 173.693 173.693 173.938 -0.245 RESID 388 (G): CA 46.180 46.180 45.197 0.983 RESID 388 (G): H 8.695 8.695 8.220 0.475 RESID 389 (Y): N 122.514 122.514 118.433 4.081 RESID 389 (Y): HA 3.658 3.658 4.154 -0.496 RESID 389 (Y): C 172.860 172.860 174.561 -1.701 RESID 389 (Y): CA 62.987 62.987 59.188 3.799 RESID 389 (Y): CB 38.052 38.052 37.081 0.971 RESID 389 (Y): H 7.923 7.923 8.336 -0.413 RESID 390 (H): N 120.080 120.080 121.574 -1.494 RESID 390 (H): HA 4.708 4.708 4.710 -0.002 RESID 390 (H): C 173.235 173.235 174.741 -1.506 RESID 390 (H): CA 51.431 51.431 55.430 -3.999 RESID 390 (H): CB 31.900 31.900 31.170 0.730 RESID 390 (H): H 5.291 5.291 8.042 -2.751 RESID 391 (I): N 117.810 117.810 121.494 -3.684 RESID 391 (I): HA 4.116 4.116 4.002 0.114 RESID 391 (I): C 178.208 178.208 177.067 1.141 RESID 391 (I): CA 60.877 60.877 60.081 0.795 RESID 391 (I): CB 39.034 39.034 37.999 1.035 RESID 391 (I): H 8.418 8.418 6.891 1.527 RESID 392 (G): N 112.387 112.387 112.603 -0.216 RESID 392 (G): C 173.565 173.565 173.753 -0.188 RESID 392 (G): CA 45.258 45.258 46.367 -1.109 RESID 392 (G): H 8.654 8.654 8.315 0.339 RESID 393 (E): N 119.098 119.098 118.561 0.537 RESID 393 (E): HA 4.289 4.289 4.690 -0.401 RESID 393 (E): C 176.899 176.899 175.378 1.521 RESID 393 (E): CA 56.433 56.433 54.692 1.741 RESID 393 (E): CB 30.470 30.470 31.977 -1.507 RESID 393 (E): H 8.391 8.391 8.205 0.186 RESID 394 (C): N 122.845 122.845 121.663 1.182 RESID 394 (C): HA 3.766 3.766 4.666 -0.900 RESID 394 (C): C 175.461 175.461 174.600 0.861 RESID 394 (C): CA 59.835 59.835 57.913 1.922 RESID 394 (C): CB 30.761 30.761 28.599 2.162 RESID 394 (C): H 8.474 8.474 8.866 -0.392 RESID 395 (L): N 124.403 124.403 122.805 1.598 RESID 395 (L): HA 4.504 4.504 4.534 -0.030 RESID 395 (L): C 175.259 175.259 175.935 -0.676 RESID 395 (L): CA 52.835 52.835 53.429 -0.594 RESID 395 (L): CB 41.436 41.436 41.833 -0.397 RESID 395 (L): H 8.418 8.418 8.296 0.122 RESID 396 (P): HA 4.370 4.370 4.582 -0.212 RESID 396 (P): C 177.006 177.006 177.057 -0.051 RESID 396 (P): CA 63.096 63.096 61.940 1.156 RESID 396 (P): CB 32.072 32.072 32.587 -0.515 RESID 397 (E): N 121.574 121.574 119.381 2.193 RESID 397 (E): HA 4.225 4.225 4.061 0.164 RESID 397 (E): C 177.202 177.202 178.450 -1.248 RESID 397 (E): CA 57.034 57.034 58.542 -1.508 RESID 397 (E): CB 30.263 30.263 29.731 0.532 RESID 397 (E): H 8.568 8.568 8.576 -0.008 RESID 398 (G): N 110.495 110.495 107.316 3.179 RESID 398 (G): C 174.579 174.579 175.556 -0.977 RESID 398 (G): CA 45.462 45.462 46.544 -1.082 RESID 398 (G): H 8.515 8.515 8.318 0.197 RESID 399 (T): N 113.234 113.234 119.964 -6.730 RESID 399 (T): HA 4.398 4.398 4.547 -0.149 RESID 399 (T): C 175.333 175.333 174.964 0.369 RESID 399 (T): CA 62.233 62.233 60.755 1.478 RESID 399 (T): CB 69.833 69.833 69.863 -0.030 RESID 399 (T): H 8.090 8.090 8.184 -0.094 RESID 400 (G): N 111.479 111.479 110.709 0.770 RESID 400 (G): C 174.048 174.048 174.256 -0.208 RESID 400 (G): CA 45.439 45.439 45.597 -0.159 RESID 400 (G): H 8.524 8.524 7.961 0.563 RESID 401 (A): N 123.919 123.919 122.698 1.221 RESID 401 (A): HA 4.251 4.251 4.433 -0.182 RESID 401 (A): C 177.942 177.942 177.150 0.792 RESID 401 (A): CA 52.730 52.730 51.367 1.363 RESID 401 (A): CB 19.142 19.142 18.846 0.296 RESID 401 (A): H 8.179 8.179 8.250 -0.071 RESID 402 (S): N 114.904 114.904 119.173 -4.269 RESID 402 (S): HA 4.448 4.448 4.441 0.007 RESID 402 (S): C 174.426 174.426 173.674 0.752 RESID 402 (S): CA 58.289 58.289 58.137 0.152 RESID 402 (S): CB 63.772 63.772 62.848 0.924 RESID 402 (S): H 8.305 8.305 8.672 -0.367 RESID 403 (A): N 125.965 125.965 129.444 -3.479 RESID 403 (A): HA 4.399 4.399 4.571 -0.172 RESID 403 (A): C 177.984 177.984 175.690 2.294 RESID 403 (A): CA 52.655 52.655 52.700 -0.045 RESID 403 (A): CB 19.138 19.138 20.557 -1.419 RESID 403 (A): H 8.345 8.345 7.743 0.602 RESID 404 (T): N 112.790 112.790 114.145 -1.355 RESID 404 (T): C 174.420 174.420 173.689 0.731 RESID 404 (T): CA 61.988 61.988 61.565 0.423 RESID 404 (T): CB 69.688 69.688 70.126 -0.438 RESID 404 (T): H 8.118 8.118 7.996 0.122 RESID 405 (N): N 121.050 121.050 121.365 -0.315 RESID 405 (N): H 8.396 8.396 8.411 -0.015 RESID 407 (C): HA 4.578 4.578 4.565 0.013 RESID 407 (C): C 174.489 174.489 173.744 0.745 RESID 407 (C): CA 58.713 58.713 58.818 -0.105 RESID 407 (C): CB 28.102 28.102 28.192 -0.090 RESID 408 (E): N 123.021 123.021 121.770 1.251 RESID 408 (E): C 175.954 175.954 175.506 0.448 RESID 408 (E): CA 56.802 56.802 56.252 0.550 RESID 408 (E): CB 30.328 30.328 28.106 2.222 RESID 408 (E): H 8.415 8.415 8.244 0.171 RESID 409 (Y): N 121.015 121.015 124.512 -3.497 RESID 409 (Y): HA 4.654 4.654 4.703 -0.049 RESID 409 (Y): C 175.613 175.613 174.043 1.570 RESID 409 (Y): CA 57.669 57.669 58.724 -1.055 RESID 409 (Y): CB 38.825 38.825 40.273 -1.448 RESID 409 (Y): H 8.135 8.135 7.898 0.237 RESID 410 (T): N 116.975 116.975 122.454 -5.479 RESID 410 (T): HA 4.306 4.306 4.387 -0.081 RESID 410 (T): C 173.846 173.846 173.221 0.625 RESID 410 (T): CA 61.730 61.730 61.653 0.077 RESID 410 (T): CB 69.914 69.914 69.937 -0.023 RESID 410 (T): H 8.060 8.060 7.972 0.088 RESID 411 (V): N 122.900 122.900 122.972 -0.072 RESID 411 (V): HA 4.053 4.053 4.122 -0.069 RESID 411 (V): C 175.275 175.275 175.056 0.219 RESID 411 (V): CA 61.853 61.853 61.687 0.167 RESID 411 (V): CB 32.976 32.976 32.546 0.430 RESID 411 (V): H 8.089 8.089 7.824 0.265 RESID 412 (D): N 125.924 125.924 121.235 4.689 RESID 412 (D): HA 4.850 4.850 4.773 0.077 RESID 412 (D): CA 51.578 51.578 51.794 -0.216 RESID 412 (D): CB 41.538 41.538 40.580 0.958 RESID 412 (D): H 8.397 8.397 7.716 0.681 RESID 413 (P): HA 4.386 4.386 4.368 0.018 RESID 413 (P): C 177.352 177.352 175.454 1.898 RESID 413 (P): CA 63.910 63.910 63.164 0.746 RESID 413 (P): CB 32.268 32.268 31.925 0.343 RESID 414 (N): N 117.035 117.035 123.179 -6.144 RESID 414 (N): HA 4.677 4.677 4.664 0.013 RESID 414 (N): C 175.532 175.532 174.762 0.770 RESID 414 (N): CA 53.824 53.824 53.191 0.633 RESID 414 (N): CB 38.728 38.728 38.972 -0.244 RESID 414 (N): H 8.496 8.496 8.458 0.038 RESID 415 (R): N 121.000 121.000 126.642 -5.642 RESID 415 (R): HA 4.244 4.244 4.669 -0.425 RESID 415 (R): C 176.243 176.243 174.069 2.174 RESID 415 (R): CA 56.404 56.404 55.195 1.209 RESID 415 (R): CB 30.637 30.637 30.694 -0.057 RESID 415 (R): H 7.804 7.804 8.525 -0.721 RESID 416 (A): N 124.880 124.880 124.039 0.841 RESID 416 (A): C 177.831 177.831 176.323 1.508 RESID 416 (A): CA 52.957 52.957 52.437 0.520 RESID 416 (A): CB 19.059 19.059 19.712 -0.653 RESID 416 (A): H 8.189 8.189 8.414 -0.225 RESID 417 (A): N 122.614 122.614 125.534 -2.920 RESID 417 (A): HA 4.247 4.247 4.567 -0.320 RESID 417 (A): C 178.024 178.024 176.568 1.456 RESID 417 (A): CA 52.789 52.789 52.582 0.207 RESID 417 (A): CB 19.042 19.042 19.412 -0.370 RESID 417 (A): H 8.169 8.169 8.291 -0.122 RESID 418 (E): N 119.500 119.500 121.105 -1.605 RESID 418 (E): HA 4.189 4.189 4.494 -0.305 RESID 418 (E): C 176.266 176.266 174.640 1.626 RESID 418 (E): CA 56.576 56.576 56.765 -0.189 RESID 418 (E): CB 30.307 30.307 30.801 -0.494 RESID 418 (E): H 8.184 8.184 8.539 -0.355 RESID 419 (A): N 124.643 124.643 127.084 -2.441 RESID 419 (A): HA 4.250 4.250 5.112 -0.862 RESID 419 (A): C 177.488 177.488 175.872 1.616 RESID 419 (A): CA 52.509 52.509 51.478 1.031 RESID 419 (A): CB 19.161 19.161 20.589 -1.428 RESID 419 (A): H 8.135 8.135 8.546 -0.411 RESID 420 (R): N 120.003 120.003 120.081 -0.078 RESID 420 (R): HA 4.293 4.293 5.064 -0.771 RESID 420 (R): C 176.297 176.297 174.315 1.982 RESID 420 (R): CA 55.933 55.933 55.495 0.438 RESID 420 (R): CB 30.850 30.850 33.164 -2.314 RESID 420 (R): H 8.135 8.135 8.937 -0.802 RESID 421 (W): N 122.280 122.280 123.792 -1.512 RESID 421 (W): HA 4.663 4.663 4.713 -0.050 RESID 421 (W): C 175.856 175.856 174.573 1.283 RESID 421 (W): CA 57.404 57.404 57.359 0.045 RESID 421 (W): CB 29.437 29.437 30.447 -1.010 RESID 421 (W): H 8.159 8.159 8.452 -0.293 RESID 422 (D): N 121.980 121.980 127.465 -5.485 RESID 422 (D): HA 4.495 4.495 4.637 -0.142 RESID 422 (D): C 176.184 176.184 174.684 1.500 RESID 422 (D): CA 53.899 53.899 54.325 -0.426 RESID 422 (D): CB 40.948 40.948 42.098 -1.150 RESID 422 (D): H 8.135 8.135 8.096 0.039 RESID 423 (E): N 121.990 121.990 122.911 -0.921 RESID 423 (E): HA 4.090 4.090 4.084 0.006 RESID 423 (E): C 176.720 176.720 175.687 1.033 RESID 423 (E): CA 57.169 57.169 55.827 1.342 RESID 423 (E): CB 30.156 30.156 29.955 0.201 RESID 423 (E): H 8.153 8.153 8.434 -0.281 RESID 424 (A): N 123.900 123.900 122.964 0.936 RESID 424 (A): HA 4.280 4.280 4.493 -0.213 RESID 424 (A): C 178.095 178.095 176.401 1.694 RESID 424 (A): CA 53.017 53.017 51.947 1.070 RESID 424 (A): CB 19.086 19.086 19.977 -0.890 RESID 424 (A): H 8.243 8.243 7.714 0.529 RESID 425 (S): N 113.881 113.881 113.988 -0.107 RESID 425 (S): HA 4.387 4.387 4.533 -0.146 RESID 425 (S): C 174.338 174.338 173.365 0.973 RESID 425 (S): CA 58.546 58.546 57.584 0.962 RESID 425 (S): CB 63.784 63.784 64.480 -0.696 RESID 425 (S): H 8.063 8.063 8.263 -0.200 RESID 426 (N): N 121.032 121.032 122.727 -1.695 RESID 426 (N): HA 4.706 4.706 4.789 -0.083 RESID 426 (N): C 175.046 175.046 174.795 0.251 RESID 426 (N): CA 53.445 53.445 52.553 0.892 RESID 426 (N): CB 38.847 38.847 38.844 0.003 RESID 426 (N): H 8.391 8.391 8.318 0.073 RESID 427 (V): N 119.463 119.463 120.268 -0.805 RESID 427 (V): HA 4.193 4.193 4.099 0.094 RESID 427 (V): C 176.213 176.213 175.755 0.458 RESID 427 (V): CA 62.449 62.449 62.735 -0.286 RESID 427 (V): CB 32.865 32.865 32.846 0.020 RESID 427 (V): H 7.954 7.954 8.367 -0.413 RESID 428 (T): N 118.226 118.226 122.286 -4.060 RESID 428 (T): HA 4.353 4.353 4.659 -0.306 RESID 428 (T): C 174.361 174.361 174.413 -0.052 RESID 428 (T): CA 62.065 62.065 61.394 0.671 RESID 428 (T): CB 69.729 69.729 70.839 -1.110 RESID 428 (T): H 8.225 8.225 8.127 0.098 RESID 429 (I): N 123.910 123.910 123.653 0.257 RESID 429 (I): HA 4.188 4.188 4.116 0.072 RESID 429 (I): C 175.774 175.774 176.590 -0.816 RESID 429 (I): CA 60.819 60.819 62.774 -1.955 RESID 429 (I): CB 38.719 38.719 38.696 0.023 RESID 429 (I): H 8.148 8.148 8.489 -0.341 RESID 430 (K): N 126.453 126.453 120.945 5.508 RESID 430 (K): HA 4.434 4.434 4.319 0.115 RESID 430 (K): C 176.241 176.241 176.001 0.240 RESID 430 (K): CA 55.937 55.937 55.313 0.624 RESID 430 (K): CB 33.164 33.164 30.653 2.511 RESID 430 (K): H 8.406 8.406 8.272 0.134 RESID 431 (V): N 122.496 122.496 117.597 4.899 RESID 431 (V): HA 4.280 4.280 4.231 0.049 RESID 431 (V): CA 62.303 62.303 61.404 0.899 RESID 431 (V): CB 33.132 33.132 32.629 0.503 RESID 431 (V): H 8.312 8.312 7.561 0.751 RESID 432 (S): HA 4.486 4.486 4.410 0.076 RESID 432 (S): C 173.834 173.834 174.558 -0.724 RESID 432 (S): CA 58.650 58.650 60.092 -1.442 RESID 432 (S): CB 64.152 64.152 63.037 1.115 RESID 433 (T): N 114.706 114.706 114.559 0.147 RESID 433 (T): HA 5.446 5.446 4.551 0.895 RESID 433 (T): C 173.979 173.979 174.382 -0.403 RESID 433 (T): CA 60.412 60.412 61.486 -1.074 RESID 433 (T): CB 71.896 71.896 69.263 2.633 RESID 433 (T): H 7.833 7.833 7.537 0.296 RESID 434 (K): N 122.492 122.492 126.756 -4.264 RESID 434 (K): HA 4.709 4.709 4.711 -0.002 RESID 434 (K): C 173.589 173.589 175.241 -1.652 RESID 434 (K): CA 54.375 54.375 52.867 1.508 RESID 434 (K): CB 36.925 36.925 32.960 3.965 RESID 434 (K): H 8.937 8.937 8.365 0.572 RESID 435 (P): HA 4.267 4.267 4.592 -0.325 RESID 435 (P): C 175.238 175.238 176.610 -1.372 RESID 435 (P): CA 60.923 60.923 62.398 -1.475 RESID 435 (P): CB 31.086 31.086 31.724 -0.638 RESID 436 (C): N 125.422 125.422 125.371 0.051 RESID 436 (C): HA 3.430 3.430 4.301 -0.871 RESID 436 (C): C 176.770 176.770 175.523 1.247 RESID 436 (C): CA 57.016 57.016 56.950 0.066 RESID 436 (C): CB 31.698 31.698 27.996 3.702 RESID 436 (C): H 7.768 7.768 8.444 -0.676 RESID 437 (P): HA 3.858 3.858 4.039 -0.181 RESID 437 (P): C 173.608 173.608 176.402 -2.794 RESID 437 (P): CA 64.213 64.213 64.393 -0.180 RESID 437 (P): CB 32.449 32.449 31.341 1.108 RESID 438 (K): N 118.600 118.600 115.877 2.723 RESID 438 (K): HA 3.970 3.970 4.158 -0.188 RESID 438 (K): C 176.887 176.887 176.807 0.080 RESID 438 (K): CA 57.687 57.687 57.616 0.071 RESID 438 (K): CB 33.124 33.124 33.962 -0.838 RESID 438 (K): H 8.390 8.390 7.606 0.784 RESID 439 (C): N 118.950 118.950 114.540 4.410 RESID 439 (C): HA 4.746 4.746 4.854 -0.108 RESID 439 (C): C 176.650 176.650 175.076 1.574 RESID 439 (C): CA 59.348 59.348 57.534 1.814 RESID 439 (C): CB 31.196 31.196 28.426 2.770 RESID 439 (C): H 8.357 8.357 7.735 0.622 RESID 440 (R): N 117.200 117.200 117.674 -0.474 RESID 440 (R): HA 3.968 3.968 4.098 -0.130 RESID 440 (R): C 175.253 175.253 175.715 -0.462 RESID 440 (R): CA 56.900 56.900 56.869 0.031 RESID 440 (R): CB 26.041 26.041 27.289 -1.248 RESID 440 (R): H 8.065 8.065 7.964 0.101 RESID 441 (T): N 122.400 122.400 111.241 11.159 RESID 441 (T): HA 4.371 4.371 4.570 -0.199 RESID 441 (T): C 173.702 173.702 173.037 0.665 RESID 441 (T): CA 63.194 63.194 59.326 3.868 RESID 441 (T): CB 68.933 68.933 69.400 -0.467 RESID 441 (T): H 8.643 8.643 7.560 1.083 RESID 442 (P): HA 4.147 4.147 4.678 -0.531 RESID 442 (P): C 176.215 176.215 176.204 0.011 RESID 442 (P): CA 64.197 64.197 62.663 1.534 RESID 442 (P): CB 32.044 32.044 31.148 0.896 RESID 443 (T): N 122.932 122.932 122.332 0.600 RESID 443 (T): HA 4.665 4.665 4.384 0.281 RESID 443 (T): C 172.133 172.133 174.336 -2.203 RESID 443 (T): CA 62.566 62.566 62.668 -0.102 RESID 443 (T): CB 71.562 71.562 69.292 2.270 RESID 443 (T): H 9.116 9.116 8.832 0.284 RESID 444 (E): N 126.390 126.390 127.499 -1.109 RESID 444 (E): HA 4.942 4.942 4.393 0.549 RESID 444 (E): C 175.292 175.292 175.356 -0.064 RESID 444 (E): CA 55.049 55.049 56.469 -1.421 RESID 444 (E): CB 31.861 31.861 29.853 2.008 RESID 444 (E): H 8.720 8.720 8.707 0.013 RESID 445 (R): N 123.505 123.505 125.253 -1.748 RESID 445 (R): HA 3.711 3.711 4.494 -0.783 RESID 445 (R): C 175.289 175.289 175.445 -0.156 RESID 445 (R): CA 55.856 55.856 55.509 0.347 RESID 445 (R): CB 30.675 30.675 31.326 -0.651 RESID 445 (R): H 8.157 8.157 8.354 -0.197 RESID 446 (D): N 126.800 126.800 124.771 2.029 RESID 446 (D): HA 4.641 4.641 4.684 -0.043 RESID 446 (D): C 176.020 176.020 176.220 -0.200 RESID 446 (D): CA 52.952 52.952 54.545 -1.593 RESID 446 (D): CB 41.400 41.400 42.253 -0.853 RESID 446 (D): H 8.476 8.476 8.575 -0.099 RESID 447 (G): N 111.262 111.262 110.262 1.000 RESID 447 (G): C 174.073 174.073 175.134 -1.061 RESID 447 (G): CA 45.832 45.832 44.631 1.201 RESID 447 (G): H 8.056 8.056 8.283 -0.227 RESID 448 (G): N 108.655 108.655 107.775 0.880 RESID 448 (G): C 174.020 174.020 174.394 -0.374 RESID 448 (G): CA 45.267 45.267 44.533 0.733 RESID 448 (G): H 8.380 8.380 8.010 0.370 RESID 449 (C): N 120.628 120.628 125.676 -5.048 RESID 449 (C): HA 3.997 3.997 4.444 -0.447 RESID 449 (C): C 174.855 174.855 175.821 -0.966 RESID 449 (C): CA 59.291 59.291 57.342 1.949 RESID 449 (C): CB 28.000 28.000 27.326 0.674 RESID 449 (C): H 7.832 7.832 8.588 -0.756 RESID 450 (M): N 123.947 123.947 119.354 4.593 RESID 450 (M): HA 4.551 4.551 3.934 0.617 RESID 450 (M): C 174.658 174.658 173.931 0.727 RESID 450 (M): CA 54.970 54.970 57.535 -2.565 RESID 450 (M): CB 34.100 34.100 31.151 2.949 RESID 450 (M): H 8.916 8.916 8.193 0.723 RESID 451 (H): N 120.490 120.490 120.358 0.132 RESID 451 (H): HA 3.679 3.679 4.038 -0.359 RESID 451 (H): C 172.443 172.443 174.124 -1.681 RESID 451 (H): CA 53.812 53.812 55.139 -1.327 RESID 451 (H): CB 28.900 28.900 30.082 -1.182 RESID 451 (H): H 7.557 7.557 7.937 -0.380 RESID 452 (M): N 128.800 128.800 127.016 1.784 RESID 452 (M): HA 4.320 4.320 4.241 0.079 RESID 452 (M): C 175.479 175.479 174.033 1.446 RESID 452 (M): CA 52.589 52.589 52.761 -0.172 RESID 452 (M): CB 28.074 28.074 32.148 -4.074 RESID 452 (M): H 9.087 9.087 7.734 1.353 RESID 453 (V): N 122.200 122.200 122.342 -0.142 RESID 453 (V): HA 4.794 4.794 4.204 0.590 RESID 453 (V): C 175.476 175.476 174.748 0.728 RESID 453 (V): CA 61.380 61.380 60.222 1.158 RESID 453 (V): CB 33.089 33.089 33.230 -0.141 RESID 453 (V): H 8.016 8.016 8.229 -0.213 RESID 454 (C): N 130.353 130.353 128.257 2.096 RESID 454 (C): HA 4.595 4.595 4.790 -0.195 RESID 454 (C): C 177.833 177.833 174.967 2.866 RESID 454 (C): CA 61.571 61.571 57.819 3.752 RESID 454 (C): CB 32.045 32.045 26.953 5.092 RESID 454 (C): H 8.989 8.989 8.565 0.424 RESID 455 (T): N 119.000 119.000 122.186 -3.186 RESID 455 (T): HA 4.393 4.393 4.386 0.007 RESID 455 (T): C 175.264 175.264 173.812 1.452 RESID 455 (T): CA 61.644 61.644 61.837 -0.193 RESID 455 (T): CB 69.400 69.400 68.579 0.821 RESID 455 (T): H 8.533 8.533 8.530 0.003 RESID 456 (R): N 128.900 128.900 127.002 1.898 RESID 456 (R): HA 4.225 4.225 4.568 -0.343 RESID 456 (R): C 177.782 177.782 175.152 2.630 RESID 456 (R): CA 56.950 56.950 54.533 2.417 RESID 456 (R): CB 30.050 30.050 33.867 -3.817 RESID 456 (R): H 9.036 9.036 7.801 1.235 RESID 457 (A): N 133.152 133.152 127.398 5.754 RESID 457 (A): HA 4.146 4.146 4.249 -0.103 RESID 457 (A): C 178.757 178.757 177.624 1.133 RESID 457 (A): CA 53.929 53.929 53.051 0.878 RESID 457 (A): CB 17.710 17.710 17.802 -0.092 RESID 457 (A): H 9.042 9.042 8.791 0.251 RESID 458 (G): N 111.200 111.200 110.217 0.983 RESID 458 (G): C 173.558 173.558 174.312 -0.754 RESID 458 (G): CA 45.436 45.436 44.808 0.628 RESID 458 (G): H 8.830 8.830 8.391 0.439 RESID 459 (C): N 123.040 123.040 120.391 2.649 RESID 459 (C): HA 4.622 4.622 5.151 -0.529 RESID 459 (C): C 176.591 176.591 175.164 1.427 RESID 459 (C): CA 60.499 60.499 58.965 1.534 RESID 459 (C): CB 30.174 30.174 28.904 1.270 RESID 459 (C): H 8.042 8.042 8.513 -0.471 RESID 460 (G): N 104.500 104.500 110.341 -5.841 RESID 460 (G): C 173.716 173.716 173.889 -0.173 RESID 460 (G): CA 46.008 46.008 45.453 0.555 RESID 460 (G): H 7.705 7.705 8.156 -0.451 RESID 461 (F): N 124.949 124.949 122.747 2.202 RESID 461 (F): HA 4.580 4.580 4.571 0.009 RESID 461 (F): C 174.447 174.447 174.505 -0.058 RESID 461 (F): CA 59.946 59.946 57.031 2.915 RESID 461 (F): CB 41.300 41.300 40.312 0.988 RESID 461 (F): H 8.947 8.947 7.628 1.319 RESID 462 (E): N 125.272 125.272 128.528 -3.256 RESID 462 (E): HA 5.721 5.721 5.143 0.578 RESID 462 (E): C 176.067 176.067 175.682 0.385 RESID 462 (E): CA 54.624 54.624 54.594 0.030 RESID 462 (E): CB 31.255 31.255 30.847 0.408 RESID 462 (E): H 7.799 7.799 7.882 -0.083 RESID 463 (W): N 121.524 121.524 120.386 1.138 RESID 463 (W): HA 5.506 5.506 5.694 -0.188 RESID 463 (W): C 172.844 172.844 174.597 -1.753 RESID 463 (W): CA 53.771 53.771 54.166 -0.395 RESID 463 (W): CB 31.736 31.736 31.702 0.034 RESID 463 (W): H 9.300 9.300 8.855 0.445 RESID 464 (C): N 120.868 120.868 120.036 0.832 RESID 464 (C): HA 5.416 5.416 4.169 1.247 RESID 464 (C): C 177.213 177.213 176.079 1.134 RESID 464 (C): CA 57.776 57.776 59.218 -1.442 RESID 464 (C): CB 32.930 32.930 29.311 3.619 RESID 464 (C): H 8.752 8.752 8.870 -0.118 RESID 465 (W): N 131.209 131.209 128.328 2.881 RESID 465 (W): HA 4.427 4.427 4.421 0.006 RESID 465 (W): C 176.051 176.051 176.234 -0.183 RESID 465 (W): CA 60.763 60.763 59.441 1.322 RESID 465 (W): CB 31.126 31.126 30.055 1.071 RESID 465 (W): H 9.809 9.809 8.360 1.449 RESID 466 (V): N 118.233 118.233 114.040 4.193 RESID 466 (V): HA 3.624 3.624 3.747 -0.123 RESID 466 (V): C 178.943 178.943 175.385 3.558 RESID 466 (V): CA 65.602 65.602 62.519 3.083 RESID 466 (V): CB 33.172 33.172 32.038 1.134 RESID 466 (V): H 8.627 8.627 7.562 1.065 RESID 467 (C): HA 3.431 3.431 4.777 -1.346 RESID 467 (C): CA 56.999 56.999 56.683 0.316 RESID 467 (C): CB 31.870 31.870 31.383 0.488 RESID 467 (C): H 7.820 7.820 7.561 0.259 RESID 468 (Q): HA 4.036 4.036 4.649 -0.613 RESID 468 (Q): CA 58.051 58.051 56.202 1.849 RESID 468 (Q): CB 26.476 26.476 28.635 -2.159 RESID 469 (T): HA 4.685 4.685 4.771 -0.086 RESID 469 (T): C 173.351 173.351 173.231 0.120 RESID 469 (T): CA 59.176 59.176 60.869 -1.693 RESID 469 (T): CB 71.775 71.775 71.132 0.644 RESID 470 (E): N 120.940 120.940 119.454 1.486 RESID 470 (E): HA 4.293 4.293 4.747 -0.454 RESID 470 (E): C 175.539 175.539 176.850 -1.311 RESID 470 (E): CA 57.015 57.015 54.723 2.292 RESID 470 (E): CB 29.965 29.965 30.729 -0.764 RESID 470 (E): H 8.912 8.912 8.591 0.321 RESID 471 (W): N 126.998 126.998 122.071 4.927 RESID 471 (W): HA 4.293 4.293 3.778 0.515 RESID 471 (W): C 175.408 175.408 174.697 0.711 RESID 471 (W): CA 58.220 58.220 57.845 0.375 RESID 471 (W): CB 29.500 29.500 28.932 0.568 RESID 471 (W): H 8.350 8.350 8.188 0.162 RESID 472 (T): N 117.480 117.480 113.750 3.730 RESID 472 (T): HA 4.444 4.444 4.312 0.132 RESID 472 (T): CA 58.930 58.930 59.390 -0.460 RESID 472 (T): H 8.069 8.069 7.063 1.006 RESID 473 (R): HA 3.773 3.773 4.022 -0.249 RESID 473 (R): C 178.053 178.053 178.118 -0.065 RESID 473 (R): CA 58.088 58.088 57.702 0.386 RESID 473 (R): CB 29.426 29.426 29.580 -0.154 RESID 474 (D): N 119.900 119.900 119.790 0.110 RESID 474 (D): HA 4.215 4.215 4.470 -0.255 RESID 474 (D): C 178.197 178.197 177.500 0.697 RESID 474 (D): CA 56.802 56.802 56.933 -0.131 RESID 474 (D): CB 40.182 40.182 40.713 -0.531 RESID 474 (D): H 7.718 7.718 8.520 -0.802 RESID 475 (C): N 121.000 121.000 118.688 2.312 RESID 475 (C): HA 3.367 3.367 4.349 -0.982 RESID 475 (C): CA 64.533 64.533 60.141 4.392 RESID 475 (C): CB 29.092 29.092 26.952 2.140 RESID 475 (C): H 6.953 6.953 7.775 -0.822 RESID 476 (M): HA 4.021 4.021 4.146 -0.125 RESID 476 (M): CA 58.010 58.010 58.853 -0.843 RESID 476 (M): CB 32.550 32.550 32.447 0.103 RESID 477 (G): N 111.938 111.938 103.276 8.662 RESID 477 (G): C 174.406 174.406 173.748 0.658 RESID 477 (G): CA 45.616 45.616 44.806 0.810 RESID 477 (G): H 9.155 9.155 7.762 1.393 RESID 478 (A): N 121.900 121.900 124.655 -2.755 RESID 478 (A): HA 4.291 4.291 4.497 -0.206 RESID 478 (A): C 178.196 178.196 177.208 0.988 RESID 478 (A): CA 53.440 53.440 52.961 0.479 RESID 478 (A): CB 20.390 20.390 19.974 0.415 RESID 478 (A): H 7.347 7.347 8.202 -0.855 RESID 479 (H): N 115.200 115.200 111.632 3.568 RESID 479 (H): HA 4.903 4.903 5.361 -0.458 RESID 479 (H): C 173.325 173.325 176.067 -2.742 RESID 479 (H): CA 54.526 54.526 54.695 -0.169 RESID 479 (H): CB 27.600 27.600 31.011 -3.411 RESID 479 (H): H 8.297 8.297 8.110 0.187 RESID 480 (W): N 121.780 121.780 124.294 -2.514 RESID 480 (W): HA 4.295 4.295 4.567 -0.272 RESID 480 (W): C 175.568 175.568 174.741 0.827 RESID 480 (W): CA 58.358 58.358 61.320 -2.962 RESID 480 (W): CB 29.550 29.550 30.504 -0.954 RESID 480 (W): H 8.081 8.081 8.164 -0.083 RESID 481 (F): HA 4.845 4.845 4.482 0.363 RESID 481 (F): C 175.126 175.126 175.005 0.121 RESID 481 (F): CA 56.471 56.471 57.363 -0.892 RESID 481 (F): CB 41.006 41.006 40.091 0.915 N HA C CA CB H RESID 344 (Y): -5.843 -0.032 1.359 0.883 0.841 -0.517 RESID 345 (V): -4.402 -0.273 0.517 0.690 0.687 -0.095 RESID 346 (L): 1.555 -0.231 1.853 0.874 -0.845 -0.296 RESID 347 (Q): 2.414 -0.150 0.929 1.219 -0.924 0.914 RESID 348 (A): 1.033 0.028 0.594 0.937 -0.734 -0.479 RESID 349 (G): 0.727 ----- 0.616 0.170 ----- 0.250 RESID 350 (G): -0.149 ----- -0.194 0.345 ----- 0.235 RESID 351 (V): -3.626 -0.128 -0.730 0.879 -0.264 -0.287 RESID 352 (L): 1.913 0.178 0.535 -0.340 -0.795 -0.333 RESID 353 (C): 2.411 -0.277 2.267 0.572 3.910 0.193 RESID 354 (P): ----- 0.107 1.546 -0.109 1.137 ----- RESID 355 (Q): 5.741 -0.246 1.402 1.926 -0.748 1.490 RESID 357 (G): ----- ----- -0.609 0.532 ----- ----- RESID 358 (C): 3.859 -0.431 0.223 1.147 0.452 -0.248 RESID 359 (G): -5.811 ----- -0.909 -0.335 ----- -0.482 RESID 360 (M): 0.698 0.064 -1.407 -1.303 -1.040 0.641 RESID 361 (G): 3.124 ----- 0.980 1.262 ----- 0.285 RESID 362 (L): 1.464 -0.164 0.118 1.085 -0.081 -0.018 RESID 363 (L): -2.689 0.190 0.703 -0.441 -0.948 -0.323 RESID 364 (V): -7.116 0.089 0.976 -0.642 2.399 0.037 RESID 365 (E): 0.744 0.159 -0.866 -0.348 0.449 0.490 RESID 366 (P): ----- -0.002 0.371 -0.682 0.182 ----- RESID 367 (D): 0.349 -0.242 -0.598 0.749 -0.606 -0.037 RESID 368 (C): -2.860 0.206 -0.739 -0.582 1.221 -0.269 RESID 369 (R): ----- -0.288 0.108 1.775 1.689 ----- RESID 370 (K): 1.105 0.429 0.946 0.883 -0.329 0.434 RESID 371 (V): 1.052 0.017 -0.568 0.379 0.262 0.610 RESID 372 (T): -2.876 0.290 0.480 -0.773 -0.911 -0.235 RESID 373 (C): 5.685 0.202 0.589 0.003 3.581 0.018 RESID 374 (Q): 2.544 -0.174 0.605 0.443 1.290 -0.707 RESID 375 (N): -1.094 0.079 -0.825 0.211 -0.176 0.518 RESID 376 (G): 0.854 ----- 1.370 0.684 ----- -0.654 RESID 377 (C): 10.243 -0.061 1.467 3.396 6.689 1.499 RESID 378 (G): 1.918 ----- 0.421 0.037 ----- 0.312 RESID 379 (Y): -1.088 -0.154 -0.435 2.188 -1.868 0.958 RESID 380 (V): -4.154 0.275 1.766 -0.065 -0.325 -0.740 RESID 381 (F): -0.129 0.427 -0.365 0.063 1.290 2.083 RESID 382 (C): -0.982 0.080 0.998 -0.538 2.346 0.076 RESID 383 (R): 5.373 -0.340 -1.054 0.799 1.332 0.747 RESID 384 (N): 1.031 -0.110 0.846 1.655 -1.640 0.950 RESID 385 (C): 2.592 0.093 1.739 0.919 1.895 -0.087 RESID 386 (L): 0.501 -0.485 -1.202 2.444 -3.102 0.116 RESID 387 (Q): -2.615 0.476 -1.373 -1.522 2.579 0.818 RESID 388 (G): -1.393 ----- -0.245 0.983 ----- 0.475 RESID 389 (Y): 4.081 -0.496 -1.701 3.799 0.971 -0.413 RESID 390 (H): -1.494 -0.002 -1.506 -3.999 0.730 -2.751 RESID 391 (I): -3.684 0.114 1.141 0.795 1.035 1.527 RESID 392 (G): -0.216 ----- -0.188 -1.109 ----- 0.339 RESID 393 (E): 0.537 -0.401 1.521 1.741 -1.507 0.186 RESID 394 (C): 1.182 -0.900 0.861 1.922 2.162 -0.392 RESID 395 (L): 1.598 -0.030 -0.676 -0.594 -0.397 0.122 RESID 396 (P): ----- -0.212 -0.051 1.156 -0.515 ----- RESID 397 (E): 2.193 0.164 -1.248 -1.508 0.532 -0.008 RESID 398 (G): 3.179 ----- -0.977 -1.082 ----- 0.197 RESID 399 (T): -6.730 -0.149 0.369 1.478 -0.030 -0.094 RESID 400 (G): 0.770 ----- -0.208 -0.159 ----- 0.563 RESID 401 (A): 1.221 -0.182 0.792 1.363 0.296 -0.071 RESID 402 (S): -4.269 0.007 0.752 0.152 0.924 -0.367 RESID 403 (A): -3.479 -0.172 2.294 -0.045 -1.419 0.602 RESID 404 (T): -1.355 ----- 0.731 0.423 -0.438 0.122 RESID 405 (N): -0.315 ----- ----- ----- ----- -0.015 RESID 407 (C): ----- 0.013 0.745 -0.105 -0.090 ----- RESID 408 (E): 1.251 ----- 0.448 0.550 2.222 0.171 RESID 409 (Y): -3.497 -0.049 1.570 -1.055 -1.448 0.237 RESID 410 (T): -5.479 -0.081 0.625 0.077 -0.023 0.088 RESID 411 (V): -0.072 -0.069 0.219 0.167 0.430 0.265 RESID 412 (D): 4.689 0.077 ----- -0.216 0.958 0.681 RESID 413 (P): ----- 0.018 1.898 0.746 0.343 ----- RESID 414 (N): -6.144 0.013 0.770 0.633 -0.244 0.038 RESID 415 (R): -5.642 -0.425 2.174 1.209 -0.057 -0.721 RESID 416 (A): 0.841 ----- 1.508 0.520 -0.653 -0.225 RESID 417 (A): -2.920 -0.320 1.456 0.207 -0.370 -0.122 RESID 418 (E): -1.605 -0.305 1.626 -0.189 -0.494 -0.355 RESID 419 (A): -2.441 -0.862 1.616 1.031 -1.428 -0.411 RESID 420 (R): -0.078 -0.771 1.982 0.438 -2.314 -0.802 RESID 421 (W): -1.512 -0.050 1.283 0.045 -1.010 -0.293 RESID 422 (D): -5.485 -0.142 1.500 -0.426 -1.150 0.039 RESID 423 (E): -0.921 0.006 1.033 1.342 0.201 -0.281 RESID 424 (A): 0.936 -0.213 1.694 1.070 -0.890 0.529 RESID 425 (S): -0.107 -0.146 0.973 0.962 -0.696 -0.200 RESID 426 (N): -1.695 -0.083 0.251 0.892 0.003 0.073 RESID 427 (V): -0.805 0.094 0.458 -0.286 0.020 -0.413 RESID 428 (T): -4.060 -0.306 -0.052 0.671 -1.110 0.098 RESID 429 (I): 0.257 0.072 -0.816 -1.955 0.023 -0.341 RESID 430 (K): 5.508 0.115 0.240 0.624 2.511 0.134 RESID 431 (V): 4.899 0.049 ----- 0.899 0.503 0.751 RESID 432 (S): ----- 0.076 -0.724 -1.442 1.115 ----- RESID 433 (T): 0.147 0.895 -0.403 -1.074 2.633 0.296 RESID 434 (K): -4.264 -0.002 -1.652 1.508 3.965 0.572 RESID 435 (P): ----- -0.325 -1.372 -1.475 -0.638 ----- RESID 436 (C): 0.051 -0.871 1.247 0.066 3.702 -0.676 RESID 437 (P): ----- -0.181 -2.794 -0.180 1.108 ----- RESID 438 (K): 2.723 -0.188 0.080 0.071 -0.838 0.784 RESID 439 (C): 4.410 -0.108 1.574 1.814 2.770 0.622 RESID 440 (R): -0.474 -0.130 -0.462 0.031 -1.248 0.101 RESID 441 (T): 11.159 -0.199 0.665 3.868 -0.467 1.083 RESID 442 (P): ----- -0.531 0.011 1.534 0.896 ----- RESID 443 (T): 0.600 0.281 -2.203 -0.102 2.270 0.284 RESID 444 (E): -1.109 0.549 -0.064 -1.421 2.008 0.013 RESID 445 (R): -1.748 -0.783 -0.156 0.347 -0.651 -0.197 RESID 446 (D): 2.029 -0.043 -0.200 -1.593 -0.853 -0.099 RESID 447 (G): 1.000 ----- -1.061 1.201 ----- -0.227 RESID 448 (G): 0.880 ----- -0.374 0.733 ----- 0.370 RESID 449 (C): -5.048 -0.447 -0.966 1.949 0.674 -0.756 RESID 450 (M): 4.593 0.617 0.727 -2.565 2.949 0.723 RESID 451 (H): 0.132 -0.359 -1.681 -1.327 -1.182 -0.380 RESID 452 (M): 1.784 0.079 1.446 -0.172 -4.074 1.353 RESID 453 (V): -0.142 0.590 0.728 1.158 -0.141 -0.213 RESID 454 (C): 2.096 -0.195 2.866 3.752 5.092 0.424 RESID 455 (T): -3.186 0.007 1.452 -0.193 0.821 0.003 RESID 456 (R): 1.898 -0.343 2.630 2.417 -3.817 1.235 RESID 457 (A): 5.754 -0.103 1.133 0.878 -0.092 0.251 RESID 458 (G): 0.983 ----- -0.754 0.628 ----- 0.439 RESID 459 (C): 2.649 -0.529 1.427 1.534 1.270 -0.471 RESID 460 (G): -5.841 ----- -0.173 0.555 ----- -0.451 RESID 461 (F): 2.202 0.009 -0.058 2.915 0.988 1.319 RESID 462 (E): -3.256 0.578 0.385 0.030 0.408 -0.083 RESID 463 (W): 1.138 -0.188 -1.753 -0.395 0.034 0.445 RESID 464 (C): 0.832 1.247 1.134 -1.442 3.619 -0.118 RESID 465 (W): 2.881 0.006 -0.183 1.322 1.071 1.449 RESID 466 (V): 4.193 -0.123 3.558 3.083 1.134 1.065 RESID 467 (C): ----- -1.346 ----- 0.316 0.488 0.259 RESID 468 (Q): ----- -0.613 ----- 1.849 -2.159 ----- RESID 469 (T): ----- -0.086 0.120 -1.693 0.644 ----- RESID 470 (E): 1.486 -0.454 -1.311 2.292 -0.764 0.321 RESID 471 (W): 4.927 0.515 0.711 0.375 0.568 0.162 RESID 472 (T): 3.730 0.132 ----- -0.460 ----- 1.006 RESID 473 (R): ----- -0.249 -0.065 0.386 -0.154 ----- RESID 474 (D): 0.110 -0.255 0.697 -0.131 -0.531 -0.802 RESID 475 (C): 2.312 -0.982 ----- 4.392 2.140 -0.822 RESID 476 (M): ----- -0.125 ----- -0.843 0.103 ----- RESID 477 (G): 8.662 ----- 0.658 0.810 ----- 1.393 RESID 478 (A): -2.755 -0.206 0.988 0.479 0.415 -0.855 RESID 479 (H): 3.568 -0.458 -2.742 -0.169 -3.411 0.187 RESID 480 (W): -2.514 -0.272 0.827 -2.962 -0.954 -0.083 RESID 481 (F): ----- 0.363 0.121 -0.892 0.915 ----- DATA CS_STAT_INFO N RMS: 3.396 ppm Count: 120 Average Difference: -0.231 +/- 3.402 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 146 Average Difference: 0.046 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.191 ppm Count: 129 Average Difference: -0.344 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 1.370 ppm Count: 136 Average Difference: -0.421 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.700 ppm Count: 119 Average Difference: -0.332 +/- 1.675 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 121 Average Difference: -0.135 +/- 0.643 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 122.047 -1.002 RESID 343 (E): HA 4.165 4.165 4.350 -0.185 RESID 343 (E): C 176.529 176.529 175.219 1.310 RESID 343 (E): CA 57.162 57.162 56.234 0.928 RESID 343 (E): CB 30.204 30.204 28.964 1.240 RESID 343 (E): H 8.293 8.293 8.169 0.124 RESID 344 (Y): N 121.000 121.000 123.400 -2.400 RESID 344 (Y): HA 4.538 4.538 4.728 -0.190 RESID 344 (Y): C 175.897 175.897 174.788 1.109 RESID 344 (Y): CA 58.179 58.179 57.554 0.625 RESID 344 (Y): CB 38.600 38.600 40.314 -1.714 RESID 344 (Y): H 8.040 8.040 8.291 -0.251 RESID 345 (V): N 121.900 121.900 125.447 -3.547 RESID 345 (V): HA 3.939 3.939 4.492 -0.553 RESID 345 (V): C 176.143 176.143 174.441 1.702 RESID 345 (V): CA 62.867 62.867 62.150 0.717 RESID 345 (V): CB 32.799 32.799 32.669 0.130 RESID 345 (V): H 7.856 7.856 8.545 -0.689 RESID 346 (L): N 124.950 124.950 126.756 -1.806 RESID 346 (L): HA 4.243 4.243 4.897 -0.654 RESID 346 (L): C 177.747 177.747 175.196 2.551 RESID 346 (L): CA 55.500 55.500 54.706 0.794 RESID 346 (L): CB 42.252 42.252 44.151 -1.899 RESID 346 (L): H 8.127 8.127 8.234 -0.107 RESID 347 (Q): N 121.452 121.452 121.316 0.136 RESID 347 (Q): HA 4.286 4.286 4.571 -0.285 RESID 347 (Q): C 175.833 175.833 173.942 1.891 RESID 347 (Q): CA 55.988 55.988 54.994 0.994 RESID 347 (Q): CB 29.375 29.375 31.460 -2.085 RESID 347 (Q): H 8.270 8.270 8.682 -0.412 RESID 348 (A): N 124.466 124.466 125.654 -1.188 RESID 348 (A): HA 4.321 4.321 4.732 -0.411 RESID 348 (A): C 177.929 177.929 176.796 1.133 RESID 348 (A): CA 52.703 52.703 52.172 0.531 RESID 348 (A): CB 19.002 19.002 18.471 0.531 RESID 348 (A): H 8.227 8.227 8.596 -0.369 RESID 349 (G): N 108.193 108.193 110.768 -2.575 RESID 349 (G): C 174.269 174.269 173.949 0.320 RESID 349 (G): CA 45.227 45.227 45.801 -0.574 RESID 349 (G): H 8.298 8.298 8.584 -0.286 RESID 350 (G): N 108.073 108.073 107.670 0.403 RESID 350 (G): C 172.979 172.979 173.075 -0.096 RESID 350 (G): CA 44.935 44.935 44.136 0.799 RESID 350 (G): H 8.156 8.156 7.779 0.377 RESID 351 (V): N 119.058 119.058 118.274 0.784 RESID 351 (V): HA 4.416 4.416 4.570 -0.154 RESID 351 (V): C 173.412 173.412 174.802 -1.390 RESID 351 (V): CA 60.663 60.663 60.079 0.584 RESID 351 (V): CB 34.866 34.866 35.034 -0.168 RESID 351 (V): H 8.541 8.541 8.546 -0.005 RESID 352 (L): N 125.800 125.800 121.965 3.835 RESID 352 (L): HA 4.765 4.765 4.688 0.077 RESID 352 (L): C 176.218 176.218 175.705 0.513 RESID 352 (L): CA 53.341 53.341 53.194 0.147 RESID 352 (L): CB 42.706 42.706 43.653 -0.947 RESID 352 (L): H 8.151 8.151 8.258 -0.107 RESID 353 (C): N 126.825 126.825 123.732 3.093 RESID 353 (C): HA 4.107 4.107 4.242 -0.135 RESID 353 (C): C 176.655 176.655 174.475 2.180 RESID 353 (C): CA 57.731 57.731 57.259 0.472 RESID 353 (C): CB 31.865 31.865 27.418 4.447 RESID 353 (C): H 8.794 8.794 8.469 0.325 RESID 354 (P): HA 4.420 4.420 4.250 0.170 RESID 354 (P): C 177.512 177.512 175.963 1.549 RESID 354 (P): CA 62.992 62.992 63.227 -0.235 RESID 354 (P): CB 32.567 32.567 31.334 1.233 RESID 355 (Q): N 126.800 126.800 119.832 6.968 RESID 355 (Q): HA 4.275 4.275 4.557 -0.282 RESID 355 (Q): C 175.516 175.516 174.250 1.266 RESID 355 (Q): CA 54.793 54.793 52.502 2.291 RESID 355 (Q): CB 28.547 28.547 28.119 0.428 RESID 355 (Q): H 9.033 9.033 7.474 1.559 RESID 357 (G): C 173.229 173.229 174.710 -1.481 RESID 357 (G): CA 45.254 45.254 44.768 0.486 RESID 358 (C): N 123.500 123.500 120.494 3.006 RESID 358 (C): HA 4.533 4.533 4.670 -0.137 RESID 358 (C): C 176.157 176.157 176.340 -0.183 RESID 358 (C): CA 60.268 60.268 59.916 0.352 RESID 358 (C): CB 29.375 29.375 28.223 1.152 RESID 358 (C): H 7.720 7.720 7.934 -0.214 RESID 359 (G): N 104.400 104.400 109.164 -4.764 RESID 359 (G): C 174.080 174.080 175.328 -1.248 RESID 359 (G): CA 46.064 46.064 46.279 -0.215 RESID 359 (G): H 7.756 7.756 8.470 -0.714 RESID 360 (M): N 121.300 121.300 119.625 1.675 RESID 360 (M): HA 4.343 4.343 4.253 0.090 RESID 360 (M): C 175.641 175.641 177.576 -1.935 RESID 360 (M): CA 55.923 55.923 57.029 -1.106 RESID 360 (M): CB 33.091 33.091 33.569 -0.478 RESID 360 (M): H 8.229 8.229 7.626 0.603 RESID 361 (G): N 109.000 109.000 105.886 3.114 RESID 361 (G): C 173.774 173.774 173.268 0.506 RESID 361 (G): CA 45.838 45.838 44.332 1.506 RESID 361 (G): H 8.347 8.347 7.902 0.445 RESID 362 (L): N 126.725 126.725 125.130 1.595 RESID 362 (L): HA 4.675 4.675 4.843 -0.168 RESID 362 (L): C 175.865 175.865 176.047 -0.182 RESID 362 (L): CA 54.190 54.190 53.205 0.985 RESID 362 (L): CB 44.050 44.050 43.644 0.406 RESID 362 (L): H 8.935 8.935 8.922 0.013 RESID 363 (L): N 123.742 123.742 125.657 -1.915 RESID 363 (L): HA 4.677 4.677 4.720 -0.043 RESID 363 (L): C 176.162 176.162 175.378 0.784 RESID 363 (L): CA 54.342 54.342 54.299 0.043 RESID 363 (L): CB 42.210 42.210 42.634 -0.424 RESID 363 (L): H 8.481 8.481 8.569 -0.088 RESID 364 (V): N 120.980 120.980 126.506 -5.526 RESID 364 (V): HA 4.397 4.397 4.186 0.211 RESID 364 (V): C 175.592 175.592 175.306 0.286 RESID 364 (V): CA 60.460 60.460 60.727 -0.268 RESID 364 (V): CB 34.125 34.125 33.365 0.760 RESID 364 (V): H 8.155 8.155 8.333 -0.178 RESID 365 (E): N 126.950 126.950 127.711 -0.761 RESID 365 (E): HA 4.610 4.610 4.618 -0.008 RESID 365 (E): C 175.427 175.427 176.155 -0.728 RESID 365 (E): CA 54.551 54.551 53.466 1.085 RESID 365 (E): CB 29.780 29.780 29.520 0.260 RESID 365 (E): H 8.900 8.900 8.507 0.393 RESID 366 (P): HA 4.262 4.262 4.139 0.123 RESID 366 (P): C 177.013 177.013 176.503 0.510 RESID 366 (P): CA 64.463 64.463 65.689 -1.226 RESID 366 (P): CB 32.048 32.048 31.965 0.083 RESID 367 (D): N 115.459 115.459 113.543 1.916 RESID 367 (D): HA 4.495 4.495 4.611 -0.116 RESID 367 (D): C 175.123 175.123 176.306 -1.183 RESID 367 (D): CA 54.503 54.503 53.201 1.302 RESID 367 (D): CB 40.123 40.123 39.611 0.512 RESID 367 (D): H 8.439 8.439 8.371 0.068 RESID 368 (C): N 118.700 118.700 120.499 -1.799 RESID 368 (C): HA 4.570 4.570 4.242 0.328 RESID 368 (C): C 173.806 173.806 175.974 -2.168 RESID 368 (C): CA 58.581 58.581 61.499 -2.918 RESID 368 (C): CB 28.450 28.450 28.482 -0.032 RESID 368 (C): H 7.515 7.515 8.280 -0.765 RESID 369 (R): HA 4.265 4.265 3.946 0.319 RESID 369 (R): C 174.908 174.908 175.269 -0.361 RESID 369 (R): CA 57.669 57.669 58.054 -0.385 RESID 369 (R): CB 32.274 32.274 28.573 3.701 RESID 370 (K): N 121.022 121.022 123.202 -2.180 RESID 370 (K): HA 4.170 4.170 4.040 0.130 RESID 370 (K): C 174.868 174.868 175.505 -0.637 RESID 370 (K): CA 56.554 56.554 55.767 0.787 RESID 370 (K): CB 33.140 33.140 32.099 1.041 RESID 370 (K): H 7.740 7.740 8.211 -0.471 RESID 371 (V): N 128.362 128.362 123.036 5.326 RESID 371 (V): HA 4.133 4.133 4.291 -0.158 RESID 371 (V): C 173.402 173.402 174.353 -0.951 RESID 371 (V): CA 60.777 60.777 60.936 -0.159 RESID 371 (V): CB 33.000 33.000 33.326 -0.326 RESID 371 (V): H 8.647 8.647 7.853 0.794 RESID 372 (T): N 119.667 119.667 119.689 -0.022 RESID 372 (T): HA 5.032 5.032 4.954 0.078 RESID 372 (T): C 174.339 174.339 173.825 0.514 RESID 372 (T): CA 60.881 60.881 61.127 -0.246 RESID 372 (T): CB 70.471 70.471 71.755 -1.284 RESID 372 (T): H 8.087 8.087 8.165 -0.078 RESID 373 (C): N 132.554 132.554 125.998 6.556 RESID 373 (C): HA 4.802 4.802 4.523 0.279 RESID 373 (C): C 176.791 176.791 176.389 0.402 RESID 373 (C): CA 58.504 58.504 59.612 -1.108 RESID 373 (C): CB 28.311 28.311 24.654 3.656 RESID 373 (C): H 9.322 9.322 9.553 -0.231 RESID 374 (Q): N 125.890 125.890 125.390 0.500 RESID 374 (Q): HA 4.000 4.000 4.175 -0.175 RESID 374 (Q): C 176.827 176.827 177.081 -0.254 RESID 374 (Q): CA 58.300 58.300 58.150 0.150 RESID 374 (Q): CB 29.664 29.664 28.784 0.880 RESID 374 (Q): H 7.856 7.856 8.574 -0.718 RESID 375 (N): N 115.342 115.342 115.469 -0.127 RESID 375 (N): HA 4.887 4.887 4.799 0.088 RESID 375 (N): C 174.049 174.049 174.921 -0.872 RESID 375 (N): CA 53.047 53.047 53.152 -0.105 RESID 375 (N): CB 38.916 38.916 39.356 -0.440 RESID 375 (N): H 8.913 8.913 8.441 0.472 RESID 376 (G): N 109.098 109.098 108.347 0.751 RESID 376 (G): C 174.110 174.110 172.974 1.136 RESID 376 (G): CA 46.386 46.386 45.147 1.239 RESID 376 (G): H 7.162 7.162 7.320 -0.158 RESID 377 (C): N 132.546 132.546 121.643 10.903 RESID 377 (C): HA 4.764 4.764 4.650 0.114 RESID 377 (C): C 177.355 177.355 176.057 1.298 RESID 377 (C): CA 59.988 59.988 56.822 3.166 RESID 377 (C): CB 32.365 32.365 25.232 7.133 RESID 377 (C): H 9.800 9.800 8.354 1.446 RESID 378 (G): N 113.851 113.851 111.290 2.561 RESID 378 (G): C 173.404 173.404 172.932 0.472 RESID 378 (G): CA 45.863 45.863 45.670 0.193 RESID 378 (G): H 8.820 8.820 8.325 0.495 RESID 379 (Y): N 125.532 125.532 124.583 0.949 RESID 379 (Y): HA 4.478 4.478 4.735 -0.257 RESID 379 (Y): C 173.661 173.661 173.563 0.098 RESID 379 (Y): CA 59.180 59.180 56.807 2.373 RESID 379 (Y): CB 40.108 40.108 42.035 -1.927 RESID 379 (Y): H 9.054 9.054 8.022 1.032 RESID 380 (V): N 124.461 124.461 123.660 0.801 RESID 380 (V): HA 4.818 4.818 4.281 0.537 RESID 380 (V): C 175.876 175.876 174.393 1.483 RESID 380 (V): CA 60.797 60.797 60.829 -0.032 RESID 380 (V): CB 32.610 32.610 31.628 0.982 RESID 380 (V): H 7.238 7.238 7.662 -0.424 RESID 381 (F): N 124.588 124.588 123.420 1.168 RESID 381 (F): HA 5.273 5.273 5.021 0.252 RESID 381 (F): C 173.242 173.242 173.677 -0.435 RESID 381 (F): CA 55.210 55.210 55.257 -0.047 RESID 381 (F): CB 42.090 42.090 40.503 1.587 RESID 381 (F): H 9.424 9.424 7.830 1.594 RESID 382 (C): N 120.221 120.221 120.072 0.149 RESID 382 (C): HA 4.902 4.902 4.863 0.039 RESID 382 (C): C 177.165 177.165 175.512 1.653 RESID 382 (C): CA 57.691 57.691 56.933 0.758 RESID 382 (C): CB 32.475 32.475 30.360 2.115 RESID 382 (C): H 8.673 8.673 8.347 0.326 RESID 383 (R): N 129.347 129.347 121.450 7.897 RESID 383 (R): HA 4.021 4.021 4.351 -0.330 RESID 383 (R): C 175.012 175.012 176.704 -1.692 RESID 383 (R): CA 58.686 58.686 58.595 0.091 RESID 383 (R): CB 30.900 30.900 30.221 0.678 RESID 383 (R): H 9.534 9.534 8.790 0.744 RESID 384 (N): N 117.772 117.772 116.954 0.818 RESID 384 (N): HA 4.708 4.708 4.782 -0.074 RESID 384 (N): C 175.656 175.656 174.302 1.354 RESID 384 (N): CA 55.778 55.778 53.910 1.868 RESID 384 (N): CB 39.475 39.475 39.851 -0.376 RESID 384 (N): H 8.840 8.840 8.413 0.427 RESID 385 (C): N 115.876 115.876 115.536 0.340 RESID 385 (C): HA 5.028 5.028 4.765 0.263 RESID 385 (C): C 175.703 175.703 173.279 2.424 RESID 385 (C): CA 58.112 58.112 57.459 0.653 RESID 385 (C): CB 32.359 32.359 31.196 1.163 RESID 385 (C): H 7.868 7.868 7.748 0.120 RESID 386 (L): N 120.082 120.082 120.640 -0.558 RESID 386 (L): HA 4.313 4.313 4.708 -0.395 RESID 386 (L): C 175.722 175.722 177.086 -1.364 RESID 386 (L): CA 57.009 57.009 54.473 2.536 RESID 386 (L): CB 38.412 38.412 42.117 -3.705 RESID 386 (L): H 8.514 8.514 8.566 -0.052 RESID 387 (Q): N 117.579 117.579 118.422 -0.843 RESID 387 (Q): HA 4.776 4.776 4.374 0.402 RESID 387 (Q): C 175.299 175.299 176.440 -1.141 RESID 387 (Q): CA 54.017 54.017 55.338 -1.321 RESID 387 (Q): CB 30.307 30.307 28.956 1.351 RESID 387 (Q): H 8.248 8.248 7.949 0.299 RESID 388 (G): N 106.107 106.107 107.035 -0.928 RESID 388 (G): C 173.693 173.693 173.714 -0.021 RESID 388 (G): CA 46.180 46.180 44.890 1.290 RESID 388 (G): H 8.695 8.695 8.084 0.611 RESID 389 (Y): N 122.514 122.514 117.576 4.938 RESID 389 (Y): HA 3.658 3.658 4.021 -0.363 RESID 389 (Y): C 172.860 172.860 173.805 -0.945 RESID 389 (Y): CA 62.987 62.987 58.329 4.658 RESID 389 (Y): CB 38.052 38.052 37.381 0.671 RESID 389 (Y): H 7.923 7.923 7.756 0.167 RESID 390 (H): N 120.080 120.080 122.657 -2.577 RESID 390 (H): HA 4.708 4.708 4.511 0.197 RESID 390 (H): C 173.235 173.235 172.300 0.935 RESID 390 (H): CA 51.431 51.431 53.950 -2.518 RESID 390 (H): CB 31.900 31.900 31.764 0.136 RESID 390 (H): H 5.291 5.291 7.557 -2.266 RESID 391 (I): N 117.810 117.810 115.179 2.631 RESID 391 (I): HA 4.116 4.116 4.473 -0.357 RESID 391 (I): C 178.208 178.208 176.789 1.419 RESID 391 (I): CA 60.877 60.877 60.261 0.616 RESID 391 (I): CB 39.034 39.034 40.332 -1.298 RESID 391 (I): H 8.418 8.418 8.254 0.164 RESID 392 (G): N 112.387 112.387 114.405 -2.018 RESID 392 (G): C 173.565 173.565 174.986 -1.421 RESID 392 (G): CA 45.258 45.258 46.162 -0.904 RESID 392 (G): H 8.654 8.654 8.724 -0.070 RESID 393 (E): N 119.098 119.098 119.421 -0.323 RESID 393 (E): HA 4.289 4.289 4.164 0.125 RESID 393 (E): C 176.899 176.899 176.213 0.686 RESID 393 (E): CA 56.433 56.433 56.548 -0.115 RESID 393 (E): CB 30.470 30.470 29.587 0.883 RESID 393 (E): H 8.391 8.391 8.006 0.385 RESID 394 (C): N 122.845 122.845 115.683 7.162 RESID 394 (C): HA 3.766 3.766 4.717 -0.951 RESID 394 (C): C 175.461 175.461 173.535 1.926 RESID 394 (C): CA 59.835 59.835 56.584 3.251 RESID 394 (C): CB 30.761 30.761 29.763 0.998 RESID 394 (C): H 8.474 8.474 7.495 0.979 RESID 395 (L): N 124.403 124.403 122.145 2.258 RESID 395 (L): HA 4.504 4.504 4.800 -0.296 RESID 395 (L): C 175.259 175.259 175.126 0.133 RESID 395 (L): CA 52.835 52.835 52.810 0.025 RESID 395 (L): CB 41.436 41.436 43.164 -1.728 RESID 395 (L): H 8.418 8.418 8.291 0.127 RESID 396 (P): HA 4.370 4.370 4.528 -0.158 RESID 396 (P): C 177.006 177.006 175.970 1.036 RESID 396 (P): CA 63.096 63.096 62.015 1.081 RESID 396 (P): CB 32.072 32.072 32.352 -0.280 RESID 397 (E): N 121.574 121.574 118.576 2.998 RESID 397 (E): HA 4.225 4.225 4.213 0.012 RESID 397 (E): C 177.202 177.202 176.981 0.221 RESID 397 (E): CA 57.034 57.034 56.727 0.306 RESID 397 (E): CB 30.263 30.263 29.723 0.540 RESID 397 (E): H 8.568 8.568 8.369 0.199 RESID 398 (G): N 110.495 110.495 111.172 -0.677 RESID 398 (G): C 174.579 174.579 174.268 0.311 RESID 398 (G): CA 45.462 45.462 44.813 0.649 RESID 398 (G): H 8.515 8.515 8.553 -0.038 RESID 399 (T): N 113.234 113.234 116.264 -3.030 RESID 399 (T): HA 4.398 4.398 4.355 0.043 RESID 399 (T): C 175.333 175.333 175.231 0.102 RESID 399 (T): CA 62.233 62.233 61.859 0.374 RESID 399 (T): CB 69.833 69.833 69.289 0.544 RESID 399 (T): H 8.090 8.090 8.611 -0.521 RESID 400 (G): N 111.479 111.479 110.712 0.767 RESID 400 (G): C 174.048 174.048 172.546 1.502 RESID 400 (G): CA 45.439 45.439 44.255 1.184 RESID 400 (G): H 8.524 8.524 7.693 0.831 RESID 401 (A): N 123.919 123.919 123.753 0.166 RESID 401 (A): HA 4.251 4.251 4.662 -0.411 RESID 401 (A): C 177.942 177.942 175.713 2.229 RESID 401 (A): CA 52.730 52.730 51.679 1.051 RESID 401 (A): CB 19.142 19.142 20.301 -1.159 RESID 401 (A): H 8.179 8.179 8.191 -0.012 RESID 402 (S): N 114.904 114.904 116.068 -1.164 RESID 402 (S): HA 4.448 4.448 4.690 -0.242 RESID 402 (S): C 174.426 174.426 173.178 1.248 RESID 402 (S): CA 58.289 58.289 58.542 -0.253 RESID 402 (S): CB 63.772 63.772 63.896 -0.124 RESID 402 (S): H 8.305 8.305 8.579 -0.274 RESID 403 (A): N 125.965 125.965 126.823 -0.858 RESID 403 (A): HA 4.399 4.399 4.868 -0.469 RESID 403 (A): C 177.984 177.984 176.166 1.818 RESID 403 (A): CA 52.655 52.655 52.151 0.504 RESID 403 (A): CB 19.138 19.138 20.401 -1.264 RESID 403 (A): H 8.345 8.345 8.187 0.158 RESID 404 (T): N 112.790 112.790 113.874 -1.084 RESID 404 (T): C 174.420 174.420 173.220 1.200 RESID 404 (T): CA 61.988 61.988 61.424 0.564 RESID 404 (T): CB 69.688 69.688 70.398 -0.710 RESID 404 (T): H 8.118 8.118 7.999 0.119 RESID 405 (N): N 121.050 121.050 119.251 1.799 RESID 405 (N): H 8.396 8.396 8.486 -0.090 RESID 407 (C): HA 4.578 4.578 4.766 -0.188 RESID 407 (C): C 174.489 174.489 173.984 0.505 RESID 407 (C): CA 58.713 58.713 58.354 0.359 RESID 407 (C): CB 28.102 28.102 29.552 -1.450 RESID 408 (E): N 123.021 123.021 124.727 -1.706 RESID 408 (E): C 175.954 175.954 174.907 1.047 RESID 408 (E): CA 56.802 56.802 56.556 0.246 RESID 408 (E): CB 30.328 30.328 31.507 -1.179 RESID 408 (E): H 8.415 8.415 8.726 -0.311 RESID 409 (Y): N 121.015 121.015 125.240 -4.225 RESID 409 (Y): HA 4.654 4.654 4.745 -0.091 RESID 409 (Y): C 175.613 175.613 174.116 1.497 RESID 409 (Y): CA 57.669 57.669 59.122 -1.453 RESID 409 (Y): CB 38.825 38.825 38.867 -0.042 RESID 409 (Y): H 8.135 8.135 8.564 -0.429 RESID 410 (T): N 116.975 116.975 121.971 -4.996 RESID 410 (T): HA 4.306 4.306 4.447 -0.141 RESID 410 (T): C 173.846 173.846 172.948 0.898 RESID 410 (T): CA 61.730 61.730 61.488 0.242 RESID 410 (T): CB 69.914 69.914 69.593 0.321 RESID 410 (T): H 8.060 8.060 8.065 -0.005 RESID 411 (V): N 122.900 122.900 121.281 1.619 RESID 411 (V): HA 4.053 4.053 4.678 -0.625 RESID 411 (V): C 175.275 175.275 174.313 0.962 RESID 411 (V): CA 61.853 61.853 60.894 0.959 RESID 411 (V): CB 32.976 32.976 35.259 -2.283 RESID 411 (V): H 8.089 8.089 8.254 -0.165 RESID 412 (D): N 125.924 125.924 121.663 4.261 RESID 412 (D): HA 4.850 4.850 5.061 -0.211 RESID 412 (D): CA 51.578 51.578 52.811 -1.233 RESID 412 (D): CB 41.538 41.538 41.824 -0.286 RESID 412 (D): H 8.397 8.397 8.323 0.074 RESID 413 (P): HA 4.386 4.386 4.598 -0.212 RESID 413 (P): C 177.352 177.352 175.705 1.647 RESID 413 (P): CA 63.910 63.910 62.664 1.246 RESID 413 (P): CB 32.268 32.268 32.483 -0.215 RESID 414 (N): N 117.035 117.035 116.222 0.813 RESID 414 (N): HA 4.677 4.677 4.753 -0.076 RESID 414 (N): C 175.532 175.532 174.400 1.132 RESID 414 (N): CA 53.824 53.824 52.841 0.983 RESID 414 (N): CB 38.728 38.728 40.362 -1.634 RESID 414 (N): H 8.496 8.496 8.398 0.098 RESID 415 (R): N 121.000 121.000 121.912 -0.912 RESID 415 (R): HA 4.244 4.244 5.062 -0.818 RESID 415 (R): C 176.243 176.243 174.636 1.607 RESID 415 (R): CA 56.404 56.404 55.407 0.997 RESID 415 (R): CB 30.637 30.637 31.898 -1.261 RESID 415 (R): H 7.804 7.804 8.565 -0.761 RESID 416 (A): N 124.880 124.880 123.014 1.866 RESID 416 (A): C 177.831 177.831 176.529 1.302 RESID 416 (A): CA 52.957 52.957 51.783 1.174 RESID 416 (A): CB 19.059 19.059 19.538 -0.479 RESID 416 (A): H 8.189 8.189 8.422 -0.233 RESID 417 (A): N 122.614 122.614 121.693 0.921 RESID 417 (A): HA 4.247 4.247 4.967 -0.720 RESID 417 (A): C 178.024 178.024 176.860 1.164 RESID 417 (A): CA 52.789 52.789 51.611 1.178 RESID 417 (A): CB 19.042 19.042 20.028 -0.986 RESID 417 (A): H 8.169 8.169 8.826 -0.657 RESID 418 (E): N 119.500 119.500 120.410 -0.910 RESID 418 (E): HA 4.189 4.189 4.455 -0.266 RESID 418 (E): C 176.266 176.266 175.377 0.889 RESID 418 (E): CA 56.576 56.576 56.058 0.518 RESID 418 (E): CB 30.307 30.307 30.664 -0.357 RESID 418 (E): H 8.184 8.184 8.582 -0.398 RESID 419 (A): N 124.643 124.643 124.635 0.008 RESID 419 (A): HA 4.250 4.250 4.587 -0.337 RESID 419 (A): C 177.488 177.488 176.763 0.725 RESID 419 (A): CA 52.509 52.509 51.806 0.703 RESID 419 (A): CB 19.161 19.161 20.861 -1.700 RESID 419 (A): H 8.135 8.135 8.414 -0.279 RESID 420 (R): N 120.003 120.003 122.851 -2.848 RESID 420 (R): HA 4.293 4.293 4.572 -0.279 RESID 420 (R): C 176.297 176.297 175.129 1.168 RESID 420 (R): CA 55.933 55.933 55.761 0.172 RESID 420 (R): CB 30.850 30.850 29.909 0.941 RESID 420 (R): H 8.135 8.135 8.330 -0.195 RESID 421 (W): N 122.280 122.280 125.875 -3.595 RESID 421 (W): HA 4.663 4.663 4.825 -0.162 RESID 421 (W): C 175.856 175.856 175.481 0.375 RESID 421 (W): CA 57.404 57.404 57.026 0.378 RESID 421 (W): CB 29.437 29.437 30.005 -0.568 RESID 421 (W): H 8.159 8.159 8.466 -0.307 RESID 422 (D): N 121.980 121.980 119.091 2.889 RESID 422 (D): HA 4.495 4.495 4.847 -0.352 RESID 422 (D): C 176.184 176.184 175.719 0.465 RESID 422 (D): CA 53.899 53.899 54.028 -0.129 RESID 422 (D): CB 40.948 40.948 42.473 -1.525 RESID 422 (D): H 8.135 8.135 8.213 -0.078 RESID 423 (E): N 121.990 121.990 123.159 -1.169 RESID 423 (E): HA 4.090 4.090 4.315 -0.225 RESID 423 (E): C 176.720 176.720 176.898 -0.178 RESID 423 (E): CA 57.169 57.169 56.565 0.604 RESID 423 (E): CB 30.156 30.156 29.589 0.567 RESID 423 (E): H 8.153 8.153 8.830 -0.677 RESID 424 (A): N 123.900 123.900 125.073 -1.173 RESID 424 (A): HA 4.280 4.280 4.156 0.124 RESID 424 (A): C 178.095 178.095 176.319 1.776 RESID 424 (A): CA 53.017 53.017 52.890 0.127 RESID 424 (A): CB 19.086 19.086 17.213 1.873 RESID 424 (A): H 8.243 8.243 8.403 -0.160 RESID 425 (S): N 113.881 113.881 114.097 -0.216 RESID 425 (S): HA 4.387 4.387 5.060 -0.673 RESID 425 (S): C 174.338 174.338 173.480 0.858 RESID 425 (S): CA 58.546 58.546 57.391 1.155 RESID 425 (S): CB 63.784 63.784 65.492 -1.708 RESID 425 (S): H 8.063 8.063 8.310 -0.247 RESID 426 (N): N 121.032 121.032 120.411 0.621 RESID 426 (N): HA 4.706 4.706 4.930 -0.224 RESID 426 (N): C 175.046 175.046 173.724 1.322 RESID 426 (N): CA 53.445 53.445 52.761 0.683 RESID 426 (N): CB 38.847 38.847 40.122 -1.275 RESID 426 (N): H 8.391 8.391 8.435 -0.044 RESID 427 (V): N 119.463 119.463 122.649 -3.186 RESID 427 (V): HA 4.193 4.193 4.310 -0.117 RESID 427 (V): C 176.213 176.213 176.303 -0.090 RESID 427 (V): CA 62.449 62.449 61.526 0.923 RESID 427 (V): CB 32.865 32.865 33.355 -0.490 RESID 427 (V): H 7.954 7.954 8.378 -0.424 RESID 428 (T): N 118.226 118.226 120.304 -2.078 RESID 428 (T): HA 4.353 4.353 4.454 -0.101 RESID 428 (T): C 174.361 174.361 175.015 -0.654 RESID 428 (T): CA 62.065 62.065 62.108 -0.043 RESID 428 (T): CB 69.729 69.729 69.710 0.019 RESID 428 (T): H 8.225 8.225 8.204 0.021 RESID 429 (I): N 123.910 123.910 117.314 6.596 RESID 429 (I): HA 4.188 4.188 4.370 -0.182 RESID 429 (I): C 175.774 175.774 175.505 0.269 RESID 429 (I): CA 60.819 60.819 60.888 -0.069 RESID 429 (I): CB 38.719 38.719 38.481 0.238 RESID 429 (I): H 8.148 8.148 8.289 -0.141 RESID 430 (K): N 126.453 126.453 123.093 3.360 RESID 430 (K): HA 4.434 4.434 4.337 0.097 RESID 430 (K): C 176.241 176.241 175.642 0.599 RESID 430 (K): CA 55.937 55.937 56.700 -0.763 RESID 430 (K): CB 33.164 33.164 33.195 -0.031 RESID 430 (K): H 8.406 8.406 7.779 0.627 RESID 431 (V): N 122.496 122.496 122.668 -0.172 RESID 431 (V): HA 4.280 4.280 4.341 -0.061 RESID 431 (V): CA 62.303 62.303 61.905 0.398 RESID 431 (V): CB 33.132 33.132 34.074 -0.942 RESID 431 (V): H 8.312 8.312 8.250 0.062 RESID 432 (S): HA 4.486 4.486 4.795 -0.309 RESID 432 (S): C 173.834 173.834 173.701 0.133 RESID 432 (S): CA 58.650 58.650 58.280 0.370 RESID 432 (S): CB 64.152 64.152 64.197 -0.045 RESID 433 (T): N 114.706 114.706 113.711 0.995 RESID 433 (T): HA 5.446 5.446 4.543 0.903 RESID 433 (T): C 173.979 173.979 174.008 -0.029 RESID 433 (T): CA 60.412 60.412 61.064 -0.652 RESID 433 (T): CB 71.896 71.896 70.712 1.184 RESID 433 (T): H 7.833 7.833 7.530 0.303 RESID 434 (K): N 122.492 122.492 120.863 1.629 RESID 434 (K): HA 4.709 4.709 4.967 -0.258 RESID 434 (K): C 173.589 173.589 174.999 -1.410 RESID 434 (K): CA 54.375 54.375 52.753 1.622 RESID 434 (K): CB 36.925 36.925 34.243 2.682 RESID 434 (K): H 8.937 8.937 9.040 -0.103 RESID 435 (P): HA 4.267 4.267 4.577 -0.310 RESID 435 (P): C 175.238 175.238 176.481 -1.243 RESID 435 (P): CA 60.923 60.923 62.726 -1.803 RESID 435 (P): CB 31.086 31.086 31.113 -0.026 RESID 436 (C): N 125.422 125.422 125.229 0.193 RESID 436 (C): HA 3.430 3.430 4.332 -0.902 RESID 436 (C): C 176.770 176.770 175.555 1.215 RESID 436 (C): CA 57.016 57.016 57.182 -0.166 RESID 436 (C): CB 31.698 31.698 28.016 3.682 RESID 436 (C): H 7.768 7.768 8.697 -0.929 RESID 437 (P): HA 3.858 3.858 4.117 -0.259 RESID 437 (P): C 173.608 173.608 176.140 -2.532 RESID 437 (P): CA 64.213 64.213 64.157 0.056 RESID 437 (P): CB 32.449 32.449 31.458 0.991 RESID 438 (K): N 118.600 118.600 116.187 2.413 RESID 438 (K): HA 3.970 3.970 4.288 -0.318 RESID 438 (K): C 176.887 176.887 178.131 -1.244 RESID 438 (K): CA 57.687 57.687 57.288 0.399 RESID 438 (K): CB 33.124 33.124 32.973 0.151 RESID 438 (K): H 8.390 8.390 7.591 0.799 RESID 439 (C): N 118.950 118.950 114.315 4.635 RESID 439 (C): HA 4.746 4.746 4.625 0.121 RESID 439 (C): C 176.650 176.650 175.233 1.417 RESID 439 (C): CA 59.348 59.348 58.069 1.279 RESID 439 (C): CB 31.196 31.196 27.532 3.664 RESID 439 (C): H 8.357 8.357 7.901 0.456 RESID 440 (R): N 117.200 117.200 117.443 -0.243 RESID 440 (R): HA 3.968 3.968 4.216 -0.248 RESID 440 (R): C 175.253 175.253 175.805 -0.552 RESID 440 (R): CA 56.900 56.900 56.870 0.030 RESID 440 (R): CB 26.041 26.041 26.898 -0.857 RESID 440 (R): H 8.065 8.065 7.980 0.085 RESID 441 (T): N 122.400 122.400 111.746 10.654 RESID 441 (T): HA 4.371 4.371 4.703 -0.332 RESID 441 (T): C 173.702 173.702 173.319 0.383 RESID 441 (T): CA 63.194 63.194 59.031 4.163 RESID 441 (T): CB 68.933 68.933 69.839 -0.906 RESID 441 (T): H 8.643 8.643 7.485 1.158 RESID 442 (P): HA 4.147 4.147 4.457 -0.310 RESID 442 (P): C 176.215 176.215 175.951 0.264 RESID 442 (P): CA 64.197 64.197 62.917 1.280 RESID 442 (P): CB 32.044 32.044 31.103 0.941 RESID 443 (T): N 122.932 122.932 122.081 0.851 RESID 443 (T): HA 4.665 4.665 4.606 0.059 RESID 443 (T): C 172.133 172.133 174.531 -2.398 RESID 443 (T): CA 62.566 62.566 62.158 0.408 RESID 443 (T): CB 71.562 71.562 70.791 0.770 RESID 443 (T): H 9.116 9.116 8.842 0.274 RESID 444 (E): N 126.390 126.390 126.159 0.231 RESID 444 (E): HA 4.942 4.942 4.352 0.590 RESID 444 (E): C 175.292 175.292 175.985 -0.693 RESID 444 (E): CA 55.049 55.049 56.947 -1.898 RESID 444 (E): CB 31.861 31.861 31.237 0.624 RESID 444 (E): H 8.720 8.720 8.758 -0.038 RESID 445 (R): N 123.505 123.505 120.982 2.523 RESID 445 (R): HA 3.711 3.711 4.663 -0.952 RESID 445 (R): C 175.289 175.289 175.085 0.204 RESID 445 (R): CA 55.856 55.856 54.447 1.409 RESID 445 (R): CB 30.675 30.675 32.068 -1.393 RESID 445 (R): H 8.157 8.157 8.143 0.014 RESID 446 (D): N 126.800 126.800 120.828 5.972 RESID 446 (D): HA 4.641 4.641 4.561 0.080 RESID 446 (D): C 176.020 176.020 175.916 0.104 RESID 446 (D): CA 52.952 52.952 53.255 -0.303 RESID 446 (D): CB 41.400 41.400 43.194 -1.794 RESID 446 (D): H 8.476 8.476 7.734 0.742 RESID 447 (G): N 111.262 111.262 109.521 1.741 RESID 447 (G): C 174.073 174.073 174.174 -0.101 RESID 447 (G): CA 45.832 45.832 44.453 1.379 RESID 447 (G): H 8.056 8.056 8.480 -0.424 RESID 448 (G): N 108.655 108.655 108.064 0.591 RESID 448 (G): C 174.020 174.020 173.687 0.333 RESID 448 (G): CA 45.267 45.267 44.452 0.815 RESID 448 (G): H 8.380 8.380 8.324 0.056 RESID 449 (C): N 120.628 120.628 121.850 -1.222 RESID 449 (C): HA 3.997 3.997 4.564 -0.567 RESID 449 (C): C 174.855 174.855 174.392 0.463 RESID 449 (C): CA 59.291 59.291 58.044 1.248 RESID 449 (C): CB 28.000 28.000 29.840 -1.840 RESID 449 (C): H 7.832 7.832 8.757 -0.925 RESID 450 (M): N 123.947 123.947 122.873 1.074 RESID 450 (M): HA 4.551 4.551 4.710 -0.159 RESID 450 (M): C 174.658 174.658 174.527 0.131 RESID 450 (M): CA 54.970 54.970 54.536 0.434 RESID 450 (M): CB 34.100 34.100 31.468 2.632 RESID 450 (M): H 8.916 8.916 8.381 0.535 RESID 451 (H): N 120.490 120.490 121.606 -1.116 RESID 451 (H): HA 3.679 3.679 4.464 -0.785 RESID 451 (H): C 172.443 172.443 174.006 -1.563 RESID 451 (H): CA 53.812 53.812 54.547 -0.735 RESID 451 (H): CB 28.900 28.900 30.847 -1.947 RESID 451 (H): H 7.557 7.557 7.209 0.348 RESID 452 (M): N 128.800 128.800 127.598 1.202 RESID 452 (M): HA 4.320 4.320 4.493 -0.173 RESID 452 (M): C 175.479 175.479 174.350 1.129 RESID 452 (M): CA 52.589 52.589 53.261 -0.672 RESID 452 (M): CB 28.074 28.074 31.801 -3.727 RESID 452 (M): H 9.087 9.087 8.575 0.512 RESID 453 (V): N 122.200 122.200 123.697 -1.497 RESID 453 (V): HA 4.794 4.794 4.314 0.480 RESID 453 (V): C 175.476 175.476 175.227 0.249 RESID 453 (V): CA 61.380 61.380 61.163 0.217 RESID 453 (V): CB 33.089 33.089 33.431 -0.342 RESID 453 (V): H 8.016 8.016 8.355 -0.339 RESID 454 (C): N 130.353 130.353 127.807 2.546 RESID 454 (C): HA 4.595 4.595 4.808 -0.213 RESID 454 (C): C 177.833 177.833 174.423 3.410 RESID 454 (C): CA 61.571 61.571 58.500 3.071 RESID 454 (C): CB 32.045 32.045 28.343 3.702 RESID 454 (C): H 8.989 8.989 8.834 0.155 RESID 455 (T): N 119.000 119.000 120.679 -1.679 RESID 455 (T): HA 4.393 4.393 4.527 -0.134 RESID 455 (T): C 175.264 175.264 173.715 1.549 RESID 455 (T): CA 61.644 61.644 61.053 0.591 RESID 455 (T): CB 69.400 69.400 68.848 0.552 RESID 455 (T): H 8.533 8.533 8.552 -0.019 RESID 456 (R): N 128.900 128.900 126.562 2.338 RESID 456 (R): HA 4.225 4.225 4.580 -0.355 RESID 456 (R): C 177.782 177.782 175.370 2.412 RESID 456 (R): CA 56.950 56.950 54.774 2.176 RESID 456 (R): CB 30.050 30.050 33.575 -3.525 RESID 456 (R): H 9.036 9.036 8.156 0.880 RESID 457 (A): N 133.152 133.152 127.815 5.337 RESID 457 (A): HA 4.146 4.146 4.307 -0.161 RESID 457 (A): C 178.757 178.757 177.595 1.162 RESID 457 (A): CA 53.929 53.929 52.921 1.008 RESID 457 (A): CB 17.710 17.710 17.768 -0.058 RESID 457 (A): H 9.042 9.042 8.835 0.207 RESID 458 (G): N 111.200 111.200 111.413 -0.213 RESID 458 (G): C 173.558 173.558 174.157 -0.599 RESID 458 (G): CA 45.436 45.436 44.621 0.815 RESID 458 (G): H 8.830 8.830 8.393 0.437 RESID 459 (C): N 123.040 123.040 120.425 2.615 RESID 459 (C): HA 4.622 4.622 4.857 -0.235 RESID 459 (C): C 176.591 176.591 175.255 1.336 RESID 459 (C): CA 60.499 60.499 59.173 1.326 RESID 459 (C): CB 30.174 30.174 28.567 1.607 RESID 459 (C): H 8.042 8.042 8.134 -0.092 RESID 460 (G): N 104.500 104.500 110.790 -6.290 RESID 460 (G): C 173.716 173.716 174.160 -0.444 RESID 460 (G): CA 46.008 46.008 45.409 0.599 RESID 460 (G): H 7.705 7.705 8.433 -0.728 RESID 461 (F): N 124.949 124.949 120.822 4.127 RESID 461 (F): HA 4.580 4.580 4.823 -0.243 RESID 461 (F): C 174.447 174.447 173.817 0.630 RESID 461 (F): CA 59.946 59.946 56.996 2.950 RESID 461 (F): CB 41.300 41.300 41.720 -0.420 RESID 461 (F): H 8.947 8.947 7.658 1.289 RESID 462 (E): N 125.272 125.272 125.403 -0.131 RESID 462 (E): HA 5.721 5.721 5.349 0.372 RESID 462 (E): C 176.067 176.067 175.139 0.928 RESID 462 (E): CA 54.624 54.624 54.845 -0.221 RESID 462 (E): CB 31.255 31.255 32.966 -1.711 RESID 462 (E): H 7.799 7.799 7.986 -0.187 RESID 463 (W): N 121.524 121.524 119.643 1.881 RESID 463 (W): HA 5.506 5.506 5.393 0.113 RESID 463 (W): C 172.844 172.844 174.655 -1.811 RESID 463 (W): CA 53.771 53.771 54.907 -1.136 RESID 463 (W): CB 31.736 31.736 31.273 0.463 RESID 463 (W): H 9.300 9.300 9.073 0.227 RESID 464 (C): N 120.868 120.868 119.620 1.248 RESID 464 (C): HA 5.416 5.416 4.795 0.621 RESID 464 (C): C 177.213 177.213 176.624 0.589 RESID 464 (C): CA 57.776 57.776 60.336 -2.560 RESID 464 (C): CB 32.930 32.930 28.005 4.925 RESID 464 (C): H 8.752 8.752 9.255 -0.503 RESID 465 (W): N 131.209 131.209 127.075 4.134 RESID 465 (W): HA 4.427 4.427 4.290 0.137 RESID 465 (W): C 176.051 176.051 175.957 0.094 RESID 465 (W): CA 60.763 60.763 59.940 0.823 RESID 465 (W): CB 31.126 31.126 30.177 0.949 RESID 465 (W): H 9.809 9.809 8.635 1.174 RESID 466 (V): N 118.233 118.233 112.571 5.662 RESID 466 (V): HA 3.624 3.624 3.501 0.123 RESID 466 (V): C 178.943 178.943 175.958 2.985 RESID 466 (V): CA 65.602 65.602 63.629 1.973 RESID 466 (V): CB 33.172 33.172 31.465 1.707 RESID 466 (V): H 8.627 8.627 7.884 0.743 RESID 467 (C): HA 3.431 3.431 4.743 -1.312 RESID 467 (C): CA 56.999 56.999 56.731 0.268 RESID 467 (C): CB 31.870 31.870 29.920 1.950 RESID 467 (C): H 7.820 7.820 7.582 0.238 RESID 468 (Q): HA 4.036 4.036 4.800 -0.764 RESID 468 (Q): CA 58.051 58.051 55.949 2.103 RESID 468 (Q): CB 26.476 26.476 28.989 -2.513 RESID 469 (T): HA 4.685 4.685 4.488 0.197 RESID 469 (T): C 173.351 173.351 172.644 0.707 RESID 469 (T): CA 59.176 59.176 60.694 -1.518 RESID 469 (T): CB 71.775 71.775 70.040 1.734 RESID 470 (E): N 120.940 120.940 121.874 -0.934 RESID 470 (E): HA 4.293 4.293 4.793 -0.500 RESID 470 (E): C 175.539 175.539 176.703 -1.164 RESID 470 (E): CA 57.015 57.015 55.420 1.595 RESID 470 (E): CB 29.965 29.965 31.412 -1.447 RESID 470 (E): H 8.912 8.912 8.539 0.373 RESID 471 (W): N 126.998 126.998 126.048 0.950 RESID 471 (W): HA 4.293 4.293 3.882 0.411 RESID 471 (W): C 175.408 175.408 174.918 0.490 RESID 471 (W): CA 58.220 58.220 55.851 2.369 RESID 471 (W): CB 29.500 29.500 27.325 2.175 RESID 471 (W): H 8.350 8.350 8.451 -0.101 RESID 472 (T): N 117.480 117.480 115.442 2.038 RESID 472 (T): HA 4.444 4.444 4.494 -0.050 RESID 472 (T): CA 58.930 58.930 59.499 -0.569 RESID 472 (T): H 8.069 8.069 7.343 0.726 RESID 473 (R): HA 3.773 3.773 4.068 -0.295 RESID 473 (R): C 178.053 178.053 177.616 0.437 RESID 473 (R): CA 58.088 58.088 59.355 -1.268 RESID 473 (R): CB 29.426 29.426 30.207 -0.781 RESID 474 (D): N 119.900 119.900 119.381 0.519 RESID 474 (D): HA 4.215 4.215 4.441 -0.227 RESID 474 (D): C 178.197 178.197 177.416 0.781 RESID 474 (D): CA 56.802 56.802 56.809 -0.007 RESID 474 (D): CB 40.182 40.182 40.335 -0.153 RESID 474 (D): H 7.718 7.718 8.351 -0.633 RESID 475 (C): N 121.000 121.000 117.935 3.065 RESID 475 (C): HA 3.367 3.367 4.353 -0.986 RESID 475 (C): CA 64.533 64.533 59.509 5.024 RESID 475 (C): CB 29.092 29.092 26.872 2.220 RESID 475 (C): H 6.953 6.953 7.837 -0.884 RESID 476 (M): HA 4.021 4.021 4.086 -0.065 RESID 476 (M): CA 58.010 58.010 59.107 -1.097 RESID 476 (M): CB 32.550 32.550 32.556 -0.006 RESID 477 (G): N 111.938 111.938 103.092 8.846 RESID 477 (G): C 174.406 174.406 173.739 0.667 RESID 477 (G): CA 45.616 45.616 44.737 0.879 RESID 477 (G): H 9.155 9.155 7.740 1.415 RESID 478 (A): N 121.900 121.900 124.697 -2.797 RESID 478 (A): HA 4.291 4.291 4.667 -0.376 RESID 478 (A): C 178.196 178.196 177.529 0.667 RESID 478 (A): CA 53.440 53.440 52.905 0.535 RESID 478 (A): CB 20.390 20.390 20.186 0.204 RESID 478 (A): H 7.347 7.347 7.714 -0.367 RESID 479 (H): N 115.200 115.200 110.830 4.370 RESID 479 (H): HA 4.903 4.903 4.942 -0.039 RESID 479 (H): C 173.325 173.325 175.389 -2.064 RESID 479 (H): CA 54.526 54.526 55.055 -0.529 RESID 479 (H): CB 27.600 27.600 30.907 -3.307 RESID 479 (H): H 8.297 8.297 7.932 0.365 RESID 480 (W): N 121.780 121.780 123.382 -1.602 RESID 480 (W): HA 4.295 4.295 4.481 -0.186 RESID 480 (W): C 175.568 175.568 175.002 0.566 RESID 480 (W): CA 58.358 58.358 59.560 -1.202 RESID 480 (W): CB 29.550 29.550 30.422 -0.872 RESID 480 (W): H 8.081 8.081 7.999 0.082 RESID 481 (F): HA 4.845 4.845 4.704 0.141 RESID 481 (F): C 175.126 175.126 174.718 0.408 RESID 481 (F): CA 56.471 56.471 57.151 -0.680 RESID 481 (F): CB 41.006 41.006 40.311 0.695 N HA C CA CB H RESID 344 (Y): -2.400 -0.190 1.109 0.625 -1.714 -0.251 RESID 345 (V): -3.547 -0.553 1.702 0.717 0.130 -0.689 RESID 346 (L): -1.806 -0.654 2.551 0.794 -1.899 -0.107 RESID 347 (Q): 0.136 -0.285 1.891 0.994 -2.085 -0.412 RESID 348 (A): -1.188 -0.411 1.133 0.531 0.531 -0.369 RESID 349 (G): -2.575 ----- 0.320 -0.574 ----- -0.286 RESID 350 (G): 0.403 ----- -0.096 0.799 ----- 0.377 RESID 351 (V): 0.784 -0.154 -1.390 0.584 -0.168 -0.005 RESID 352 (L): 3.835 0.077 0.513 0.147 -0.947 -0.107 RESID 353 (C): 3.093 -0.135 2.180 0.472 4.447 0.325 RESID 354 (P): ----- 0.170 1.549 -0.235 1.233 ----- RESID 355 (Q): 6.968 -0.282 1.266 2.291 0.428 1.559 RESID 357 (G): ----- ----- -1.481 0.486 ----- ----- RESID 358 (C): 3.006 -0.137 -0.183 0.352 1.152 -0.214 RESID 359 (G): -4.764 ----- -1.248 -0.215 ----- -0.714 RESID 360 (M): 1.675 0.090 -1.935 -1.106 -0.478 0.603 RESID 361 (G): 3.114 ----- 0.506 1.506 ----- 0.445 RESID 362 (L): 1.595 -0.168 -0.182 0.985 0.406 0.013 RESID 363 (L): -1.915 -0.043 0.784 0.043 -0.424 -0.088 RESID 364 (V): -5.526 0.211 0.286 -0.268 0.760 -0.178 RESID 365 (E): -0.761 -0.008 -0.728 1.085 0.260 0.393 RESID 366 (P): ----- 0.123 0.510 -1.226 0.083 ----- RESID 367 (D): 1.916 -0.116 -1.183 1.302 0.512 0.068 RESID 368 (C): -1.799 0.328 -2.168 -2.918 -0.032 -0.765 RESID 369 (R): ----- 0.319 -0.361 -0.385 3.701 ----- RESID 370 (K): -2.180 0.130 -0.637 0.787 1.041 -0.471 RESID 371 (V): 5.326 -0.158 -0.951 -0.159 -0.326 0.794 RESID 372 (T): -0.022 0.078 0.514 -0.246 -1.284 -0.078 RESID 373 (C): 6.556 0.279 0.402 -1.108 3.656 -0.231 RESID 374 (Q): 0.500 -0.175 -0.254 0.150 0.880 -0.718 RESID 375 (N): -0.127 0.088 -0.872 -0.105 -0.440 0.472 RESID 376 (G): 0.751 ----- 1.136 1.239 ----- -0.158 RESID 377 (C): 10.903 0.114 1.298 3.166 7.133 1.446 RESID 378 (G): 2.561 ----- 0.472 0.193 ----- 0.495 RESID 379 (Y): 0.949 -0.257 0.098 2.373 -1.927 1.032 RESID 380 (V): 0.801 0.537 1.483 -0.032 0.982 -0.424 RESID 381 (F): 1.168 0.252 -0.435 -0.047 1.587 1.594 RESID 382 (C): 0.149 0.039 1.653 0.758 2.115 0.326 RESID 383 (R): 7.897 -0.330 -1.692 0.091 0.678 0.744 RESID 384 (N): 0.818 -0.074 1.354 1.868 -0.376 0.427 RESID 385 (C): 0.340 0.263 2.424 0.653 1.163 0.120 RESID 386 (L): -0.558 -0.395 -1.364 2.536 -3.705 -0.052 RESID 387 (Q): -0.843 0.402 -1.141 -1.321 1.351 0.299 RESID 388 (G): -0.928 ----- -0.021 1.290 ----- 0.611 RESID 389 (Y): 4.938 -0.363 -0.945 4.658 0.671 0.167 RESID 390 (H): -2.577 0.197 0.935 -2.518 0.136 -2.266 RESID 391 (I): 2.631 -0.357 1.419 0.616 -1.298 0.164 RESID 392 (G): -2.018 ----- -1.421 -0.904 ----- -0.070 RESID 393 (E): -0.323 0.125 0.686 -0.115 0.883 0.385 RESID 394 (C): 7.162 -0.951 1.926 3.251 0.998 0.979 RESID 395 (L): 2.258 -0.296 0.133 0.025 -1.728 0.127 RESID 396 (P): ----- -0.158 1.036 1.081 -0.280 ----- RESID 397 (E): 2.998 0.012 0.221 0.306 0.540 0.199 RESID 398 (G): -0.677 ----- 0.311 0.649 ----- -0.038 RESID 399 (T): -3.030 0.043 0.102 0.374 0.544 -0.521 RESID 400 (G): 0.767 ----- 1.502 1.184 ----- 0.831 RESID 401 (A): 0.166 -0.411 2.229 1.051 -1.159 -0.012 RESID 402 (S): -1.164 -0.242 1.248 -0.253 -0.124 -0.274 RESID 403 (A): -0.858 -0.469 1.818 0.504 -1.264 0.158 RESID 404 (T): -1.084 ----- 1.200 0.564 -0.710 0.119 RESID 405 (N): 1.799 ----- ----- ----- ----- -0.090 RESID 407 (C): ----- -0.188 0.505 0.359 -1.450 ----- RESID 408 (E): -1.706 ----- 1.047 0.246 -1.179 -0.311 RESID 409 (Y): -4.225 -0.091 1.497 -1.453 -0.042 -0.429 RESID 410 (T): -4.996 -0.141 0.898 0.242 0.321 -0.005 RESID 411 (V): 1.619 -0.625 0.962 0.959 -2.283 -0.165 RESID 412 (D): 4.261 -0.211 ----- -1.233 -0.286 0.074 RESID 413 (P): ----- -0.212 1.647 1.246 -0.215 ----- RESID 414 (N): 0.813 -0.076 1.132 0.983 -1.634 0.098 RESID 415 (R): -0.912 -0.818 1.607 0.997 -1.261 -0.761 RESID 416 (A): 1.866 ----- 1.302 1.174 -0.479 -0.233 RESID 417 (A): 0.921 -0.720 1.164 1.178 -0.986 -0.657 RESID 418 (E): -0.910 -0.266 0.889 0.518 -0.357 -0.398 RESID 419 (A): 0.008 -0.337 0.725 0.703 -1.700 -0.279 RESID 420 (R): -2.848 -0.279 1.168 0.172 0.941 -0.195 RESID 421 (W): -3.595 -0.162 0.375 0.378 -0.568 -0.307 RESID 422 (D): 2.889 -0.352 0.465 -0.129 -1.525 -0.078 RESID 423 (E): -1.169 -0.225 -0.178 0.604 0.567 -0.677 RESID 424 (A): -1.173 0.124 1.776 0.127 1.873 -0.160 RESID 425 (S): -0.216 -0.673 0.858 1.155 -1.708 -0.247 RESID 426 (N): 0.621 -0.224 1.322 0.683 -1.275 -0.044 RESID 427 (V): -3.186 -0.117 -0.090 0.923 -0.490 -0.424 RESID 428 (T): -2.078 -0.101 -0.654 -0.043 0.019 0.021 RESID 429 (I): 6.596 -0.182 0.269 -0.069 0.238 -0.141 RESID 430 (K): 3.360 0.097 0.599 -0.763 -0.031 0.627 RESID 431 (V): -0.172 -0.061 ----- 0.398 -0.942 0.062 RESID 432 (S): ----- -0.309 0.133 0.370 -0.045 ----- RESID 433 (T): 0.995 0.903 -0.029 -0.652 1.184 0.303 RESID 434 (K): 1.629 -0.258 -1.410 1.622 2.682 -0.103 RESID 435 (P): ----- -0.310 -1.243 -1.803 -0.026 ----- RESID 436 (C): 0.193 -0.902 1.215 -0.166 3.682 -0.929 RESID 437 (P): ----- -0.259 -2.532 0.056 0.991 ----- RESID 438 (K): 2.413 -0.318 -1.244 0.399 0.151 0.799 RESID 439 (C): 4.635 0.121 1.417 1.279 3.664 0.456 RESID 440 (R): -0.243 -0.248 -0.552 0.030 -0.857 0.085 RESID 441 (T): 10.654 -0.332 0.383 4.163 -0.906 1.158 RESID 442 (P): ----- -0.310 0.264 1.280 0.941 ----- RESID 443 (T): 0.851 0.059 -2.398 0.408 0.770 0.274 RESID 444 (E): 0.231 0.590 -0.693 -1.898 0.624 -0.038 RESID 445 (R): 2.523 -0.952 0.204 1.409 -1.393 0.014 RESID 446 (D): 5.972 0.080 0.104 -0.303 -1.794 0.742 RESID 447 (G): 1.741 ----- -0.101 1.379 ----- -0.424 RESID 448 (G): 0.591 ----- 0.333 0.815 ----- 0.056 RESID 449 (C): -1.222 -0.567 0.463 1.248 -1.840 -0.925 RESID 450 (M): 1.074 -0.159 0.131 0.434 2.632 0.535 RESID 451 (H): -1.116 -0.785 -1.563 -0.735 -1.947 0.348 RESID 452 (M): 1.202 -0.173 1.129 -0.672 -3.727 0.512 RESID 453 (V): -1.497 0.480 0.249 0.217 -0.342 -0.339 RESID 454 (C): 2.546 -0.213 3.410 3.071 3.702 0.155 RESID 455 (T): -1.679 -0.134 1.549 0.591 0.552 -0.019 RESID 456 (R): 2.338 -0.355 2.412 2.176 -3.525 0.880 RESID 457 (A): 5.337 -0.161 1.162 1.008 -0.058 0.207 RESID 458 (G): -0.213 ----- -0.599 0.815 ----- 0.437 RESID 459 (C): 2.615 -0.235 1.336 1.326 1.607 -0.092 RESID 460 (G): -6.290 ----- -0.444 0.599 ----- -0.728 RESID 461 (F): 4.127 -0.243 0.630 2.950 -0.420 1.289 RESID 462 (E): -0.131 0.372 0.928 -0.221 -1.711 -0.187 RESID 463 (W): 1.881 0.113 -1.811 -1.136 0.463 0.227 RESID 464 (C): 1.248 0.621 0.589 -2.560 4.925 -0.503 RESID 465 (W): 4.134 0.137 0.094 0.823 0.949 1.174 RESID 466 (V): 5.662 0.123 2.985 1.973 1.707 0.743 RESID 467 (C): ----- -1.312 ----- 0.268 1.950 0.238 RESID 468 (Q): ----- -0.764 ----- 2.103 -2.513 ----- RESID 469 (T): ----- 0.197 0.707 -1.518 1.734 ----- RESID 470 (E): -0.934 -0.500 -1.164 1.595 -1.447 0.373 RESID 471 (W): 0.950 0.411 0.490 2.369 2.175 -0.101 RESID 472 (T): 2.038 -0.050 ----- -0.569 ----- 0.726 RESID 473 (R): ----- -0.295 0.437 -1.268 -0.781 ----- RESID 474 (D): 0.519 -0.227 0.781 -0.007 -0.153 -0.633 RESID 475 (C): 3.065 -0.986 ----- 5.024 2.220 -0.884 RESID 476 (M): ----- -0.065 ----- -1.097 -0.006 ----- RESID 477 (G): 8.846 ----- 0.667 0.879 ----- 1.415 RESID 478 (A): -2.797 -0.376 0.667 0.535 0.204 -0.367 RESID 479 (H): 4.370 -0.039 -2.064 -0.529 -3.307 0.365 RESID 480 (W): -1.602 -0.186 0.566 -1.202 -0.872 0.082 RESID 481 (F): ----- 0.141 0.408 -0.680 0.695 ----- DATA CS_STAT_INFO N RMS: 3.221 ppm Count: 120 Average Difference: -0.889 +/- 3.109 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 146 Average Difference: 0.114 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.212 ppm Count: 129 Average Difference: -0.386 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 136 Average Difference: -0.484 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 1.744 ppm Count: 119 Average Difference: -0.126 +/- 1.747 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 121 Average Difference: -0.070 +/- 0.575 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 120.898 0.147 RESID 343 (E): HA 4.165 4.165 4.845 -0.680 RESID 343 (E): C 176.529 176.529 175.160 1.369 RESID 343 (E): CA 57.162 57.162 55.539 1.623 RESID 343 (E): CB 30.204 30.204 30.617 -0.413 RESID 343 (E): H 8.293 8.293 8.706 -0.413 RESID 344 (Y): N 121.000 121.000 118.663 2.337 RESID 344 (Y): HA 4.538 4.538 4.679 -0.141 RESID 344 (Y): C 175.897 175.897 176.309 -0.412 RESID 344 (Y): CA 58.179 58.179 57.421 0.758 RESID 344 (Y): CB 38.600 38.600 40.218 -1.618 RESID 344 (Y): H 8.040 8.040 8.260 -0.220 RESID 345 (V): N 121.900 121.900 120.122 1.778 RESID 345 (V): HA 3.939 3.939 3.893 0.046 RESID 345 (V): C 176.143 176.143 176.648 -0.505 RESID 345 (V): CA 62.867 62.867 64.102 -1.235 RESID 345 (V): CB 32.799 32.799 32.309 0.490 RESID 345 (V): H 7.856 7.856 8.644 -0.788 RESID 346 (L): N 124.950 124.950 116.590 8.360 RESID 346 (L): HA 4.243 4.243 4.709 -0.466 RESID 346 (L): C 177.747 177.747 175.512 2.235 RESID 346 (L): CA 55.500 55.500 53.735 1.765 RESID 346 (L): CB 42.252 42.252 43.213 -0.961 RESID 346 (L): H 8.127 8.127 7.506 0.621 RESID 347 (Q): N 121.452 121.452 119.448 2.004 RESID 347 (Q): HA 4.286 4.286 4.509 -0.223 RESID 347 (Q): C 175.833 175.833 175.108 0.725 RESID 347 (Q): CA 55.988 55.988 55.278 0.710 RESID 347 (Q): CB 29.375 29.375 30.780 -1.405 RESID 347 (Q): H 8.270 8.270 8.323 -0.053 RESID 348 (A): N 124.466 124.466 127.010 -2.544 RESID 348 (A): HA 4.321 4.321 4.367 -0.046 RESID 348 (A): C 177.929 177.929 177.458 0.471 RESID 348 (A): CA 52.703 52.703 52.882 -0.179 RESID 348 (A): CB 19.002 19.002 19.049 -0.047 RESID 348 (A): H 8.227 8.227 8.465 -0.238 RESID 349 (G): N 108.193 108.193 111.090 -2.897 RESID 349 (G): C 174.269 174.269 173.116 1.153 RESID 349 (G): CA 45.227 45.227 44.930 0.297 RESID 349 (G): H 8.298 8.298 8.666 -0.368 RESID 350 (G): N 108.073 108.073 107.823 0.250 RESID 350 (G): C 172.979 172.979 173.279 -0.300 RESID 350 (G): CA 44.935 44.935 44.920 0.015 RESID 350 (G): H 8.156 8.156 7.811 0.345 RESID 351 (V): N 119.058 119.058 115.380 3.678 RESID 351 (V): HA 4.416 4.416 4.910 -0.494 RESID 351 (V): C 173.412 173.412 174.675 -1.263 RESID 351 (V): CA 60.663 60.663 59.476 1.187 RESID 351 (V): CB 34.866 34.866 35.573 -0.707 RESID 351 (V): H 8.541 8.541 8.922 -0.381 RESID 352 (L): N 125.800 125.800 119.654 6.146 RESID 352 (L): HA 4.765 4.765 5.217 -0.452 RESID 352 (L): C 176.218 176.218 176.372 -0.154 RESID 352 (L): CA 53.341 53.341 52.867 0.474 RESID 352 (L): CB 42.706 42.706 45.359 -2.653 RESID 352 (L): H 8.151 8.151 8.178 -0.027 RESID 353 (C): N 126.825 126.825 122.606 4.219 RESID 353 (C): HA 4.107 4.107 4.204 -0.097 RESID 353 (C): C 176.655 176.655 174.382 2.273 RESID 353 (C): CA 57.731 57.731 57.731 0.000 RESID 353 (C): CB 31.865 31.865 28.185 3.680 RESID 353 (C): H 8.794 8.794 8.503 0.291 RESID 354 (P): HA 4.420 4.420 3.969 0.451 RESID 354 (P): C 177.512 177.512 176.430 1.082 RESID 354 (P): CA 62.992 62.992 63.318 -0.326 RESID 354 (P): CB 32.567 32.567 31.210 1.357 RESID 355 (Q): N 126.800 126.800 119.978 6.822 RESID 355 (Q): HA 4.275 4.275 4.343 -0.068 RESID 355 (Q): C 175.516 175.516 174.867 0.649 RESID 355 (Q): CA 54.793 54.793 53.761 1.032 RESID 355 (Q): CB 28.547 28.547 29.459 -0.912 RESID 355 (Q): H 9.033 9.033 7.276 1.757 RESID 357 (G): C 173.229 173.229 174.748 -1.519 RESID 357 (G): CA 45.254 45.254 44.961 0.293 RESID 358 (C): N 123.500 123.500 120.024 3.476 RESID 358 (C): HA 4.533 4.533 4.415 0.118 RESID 358 (C): C 176.157 176.157 176.207 -0.050 RESID 358 (C): CA 60.268 60.268 60.133 0.135 RESID 358 (C): CB 29.375 29.375 28.723 0.652 RESID 358 (C): H 7.720 7.720 7.489 0.231 RESID 359 (G): N 104.400 104.400 109.049 -4.649 RESID 359 (G): C 174.080 174.080 173.818 0.262 RESID 359 (G): CA 46.064 46.064 45.639 0.425 RESID 359 (G): H 7.756 7.756 7.930 -0.174 RESID 360 (M): N 121.300 121.300 119.081 2.219 RESID 360 (M): HA 4.343 4.343 4.643 -0.300 RESID 360 (M): C 175.641 175.641 175.076 0.565 RESID 360 (M): CA 55.923 55.923 55.127 0.796 RESID 360 (M): CB 33.091 33.091 34.846 -1.755 RESID 360 (M): H 8.229 8.229 7.731 0.498 RESID 361 (G): N 109.000 109.000 110.763 -1.763 RESID 361 (G): C 173.774 173.774 173.757 0.017 RESID 361 (G): CA 45.838 45.838 44.338 1.500 RESID 361 (G): H 8.347 8.347 8.500 -0.153 RESID 362 (L): N 126.725 126.725 126.871 -0.146 RESID 362 (L): HA 4.675 4.675 4.722 -0.047 RESID 362 (L): C 175.865 175.865 175.931 -0.066 RESID 362 (L): CA 54.190 54.190 53.482 0.708 RESID 362 (L): CB 44.050 44.050 43.590 0.460 RESID 362 (L): H 8.935 8.935 8.732 0.203 RESID 363 (L): N 123.742 123.742 124.448 -0.706 RESID 363 (L): HA 4.677 4.677 4.593 0.084 RESID 363 (L): C 176.162 176.162 176.163 -0.001 RESID 363 (L): CA 54.342 54.342 53.985 0.357 RESID 363 (L): CB 42.210 42.210 43.593 -1.383 RESID 363 (L): H 8.481 8.481 8.702 -0.221 RESID 364 (V): N 120.980 120.980 126.611 -5.631 RESID 364 (V): HA 4.397 4.397 4.065 0.332 RESID 364 (V): C 175.592 175.592 175.132 0.460 RESID 364 (V): CA 60.460 60.460 61.568 -1.108 RESID 364 (V): CB 34.125 34.125 31.637 2.488 RESID 364 (V): H 8.155 8.155 8.325 -0.170 RESID 365 (E): N 126.950 126.950 127.480 -0.530 RESID 365 (E): HA 4.610 4.610 4.429 0.181 RESID 365 (E): C 175.427 175.427 176.362 -0.935 RESID 365 (E): CA 54.551 54.551 54.520 0.031 RESID 365 (E): CB 29.780 29.780 29.288 0.492 RESID 365 (E): H 8.900 8.900 8.259 0.641 RESID 366 (P): HA 4.262 4.262 4.299 -0.037 RESID 366 (P): C 177.013 177.013 176.247 0.766 RESID 366 (P): CA 64.463 64.463 64.781 -0.318 RESID 366 (P): CB 32.048 32.048 31.666 0.382 RESID 367 (D): N 115.459 115.459 115.834 -0.375 RESID 367 (D): HA 4.495 4.495 4.617 -0.122 RESID 367 (D): C 175.123 175.123 175.420 -0.297 RESID 367 (D): CA 54.503 54.503 52.029 2.474 RESID 367 (D): CB 40.123 40.123 39.714 0.409 RESID 367 (D): H 8.439 8.439 8.537 -0.099 RESID 368 (C): N 118.700 118.700 121.047 -2.347 RESID 368 (C): HA 4.570 4.570 4.142 0.428 RESID 368 (C): C 173.806 173.806 176.421 -2.615 RESID 368 (C): CA 58.581 58.581 60.600 -2.019 RESID 368 (C): CB 28.450 28.450 29.297 -0.847 RESID 368 (C): H 7.515 7.515 7.802 -0.287 RESID 369 (R): HA 4.265 4.265 4.342 -0.077 RESID 369 (R): C 174.908 174.908 176.321 -1.413 RESID 369 (R): CA 57.669 57.669 56.658 1.011 RESID 369 (R): CB 32.274 32.274 30.523 1.750 RESID 370 (K): N 121.022 121.022 119.008 2.014 RESID 370 (K): HA 4.170 4.170 4.709 -0.539 RESID 370 (K): C 174.868 174.868 175.047 -0.179 RESID 370 (K): CA 56.554 56.554 55.032 1.522 RESID 370 (K): CB 33.140 33.140 34.438 -1.298 RESID 370 (K): H 7.740 7.740 8.098 -0.358 RESID 371 (V): N 128.362 128.362 125.615 2.747 RESID 371 (V): HA 4.133 4.133 4.041 0.092 RESID 371 (V): C 173.402 173.402 174.498 -1.096 RESID 371 (V): CA 60.777 60.777 62.001 -1.224 RESID 371 (V): CB 33.000 33.000 31.962 1.038 RESID 371 (V): H 8.647 8.647 8.637 0.010 RESID 372 (T): N 119.667 119.667 123.683 -4.016 RESID 372 (T): HA 5.032 5.032 5.081 -0.049 RESID 372 (T): C 174.339 174.339 173.636 0.703 RESID 372 (T): CA 60.881 60.881 60.977 -0.096 RESID 372 (T): CB 70.471 70.471 71.788 -1.317 RESID 372 (T): H 8.087 8.087 7.975 0.112 RESID 373 (C): N 132.554 132.554 126.125 6.429 RESID 373 (C): HA 4.802 4.802 4.532 0.270 RESID 373 (C): C 176.791 176.791 175.459 1.332 RESID 373 (C): CA 58.504 58.504 59.274 -0.770 RESID 373 (C): CB 28.311 28.311 24.965 3.346 RESID 373 (C): H 9.322 9.322 9.223 0.099 RESID 374 (Q): N 125.890 125.890 123.185 2.705 RESID 374 (Q): HA 4.000 4.000 4.425 -0.425 RESID 374 (Q): C 176.827 176.827 176.530 0.297 RESID 374 (Q): CA 58.300 58.300 57.053 1.246 RESID 374 (Q): CB 29.664 29.664 28.701 0.963 RESID 374 (Q): H 7.856 7.856 8.463 -0.607 RESID 375 (N): N 115.342 115.342 115.721 -0.379 RESID 375 (N): HA 4.887 4.887 4.901 -0.014 RESID 375 (N): C 174.049 174.049 175.023 -0.974 RESID 375 (N): CA 53.047 53.047 53.334 -0.287 RESID 375 (N): CB 38.916 38.916 39.497 -0.581 RESID 375 (N): H 8.913 8.913 8.287 0.626 RESID 376 (G): N 109.098 109.098 108.559 0.539 RESID 376 (G): C 174.110 174.110 174.075 0.035 RESID 376 (G): CA 46.386 46.386 45.804 0.582 RESID 376 (G): H 7.162 7.162 8.007 -0.845 RESID 377 (C): N 132.546 132.546 118.771 13.775 RESID 377 (C): HA 4.764 4.764 5.044 -0.280 RESID 377 (C): C 177.355 177.355 174.175 3.180 RESID 377 (C): CA 59.988 59.988 57.326 2.662 RESID 377 (C): CB 32.365 32.365 29.737 2.628 RESID 377 (C): H 9.800 9.800 7.957 1.843 RESID 378 (G): N 113.851 113.851 108.326 5.525 RESID 378 (G): C 173.404 173.404 172.486 0.918 RESID 378 (G): CA 45.863 45.863 45.758 0.105 RESID 378 (G): H 8.820 8.820 8.183 0.637 RESID 379 (Y): N 125.532 125.532 124.637 0.895 RESID 379 (Y): HA 4.478 4.478 4.759 -0.281 RESID 379 (Y): C 173.661 173.661 173.739 -0.078 RESID 379 (Y): CA 59.180 59.180 57.891 1.289 RESID 379 (Y): CB 40.108 40.108 41.798 -1.690 RESID 379 (Y): H 9.054 9.054 8.193 0.861 RESID 380 (V): N 124.461 124.461 129.028 -4.567 RESID 380 (V): HA 4.818 4.818 5.198 -0.380 RESID 380 (V): C 175.876 175.876 174.277 1.599 RESID 380 (V): CA 60.797 60.797 60.746 0.051 RESID 380 (V): CB 32.610 32.610 33.420 -0.810 RESID 380 (V): H 7.238 7.238 8.131 -0.893 RESID 381 (F): N 124.588 124.588 124.535 0.053 RESID 381 (F): HA 5.273 5.273 5.157 0.116 RESID 381 (F): C 173.242 173.242 173.342 -0.100 RESID 381 (F): CA 55.210 55.210 55.356 -0.146 RESID 381 (F): CB 42.090 42.090 40.113 1.977 RESID 381 (F): H 9.424 9.424 7.937 1.487 RESID 382 (C): N 120.221 120.221 120.131 0.090 RESID 382 (C): HA 4.902 4.902 4.187 0.715 RESID 382 (C): C 177.165 177.165 175.674 1.491 RESID 382 (C): CA 57.691 57.691 58.000 -0.309 RESID 382 (C): CB 32.475 32.475 29.964 2.511 RESID 382 (C): H 8.673 8.673 8.539 0.135 RESID 383 (R): N 129.347 129.347 120.558 8.789 RESID 383 (R): HA 4.021 4.021 4.222 -0.201 RESID 383 (R): C 175.012 175.012 175.969 -0.957 RESID 383 (R): CA 58.686 58.686 57.719 0.967 RESID 383 (R): CB 30.900 30.900 29.817 1.083 RESID 383 (R): H 9.534 9.534 8.407 1.127 RESID 384 (N): N 117.772 117.772 117.611 0.161 RESID 384 (N): HA 4.708 4.708 4.665 0.043 RESID 384 (N): C 175.656 175.656 174.568 1.088 RESID 384 (N): CA 55.778 55.778 54.060 1.718 RESID 384 (N): CB 39.475 39.475 39.944 -0.469 RESID 384 (N): H 8.840 8.840 8.013 0.827 RESID 385 (C): N 115.876 115.876 114.322 1.554 RESID 385 (C): HA 5.028 5.028 4.950 0.078 RESID 385 (C): C 175.703 175.703 173.626 2.077 RESID 385 (C): CA 58.112 58.112 56.627 1.486 RESID 385 (C): CB 32.359 32.359 30.477 1.882 RESID 385 (C): H 7.868 7.868 7.896 -0.028 RESID 386 (L): N 120.082 120.082 119.294 0.788 RESID 386 (L): HA 4.313 4.313 4.723 -0.410 RESID 386 (L): C 175.722 175.722 177.134 -1.412 RESID 386 (L): CA 57.009 57.009 54.265 2.744 RESID 386 (L): CB 38.412 38.412 42.006 -3.594 RESID 386 (L): H 8.514 8.514 8.382 0.132 RESID 387 (Q): N 117.579 117.579 120.238 -2.659 RESID 387 (Q): HA 4.776 4.776 4.367 0.409 RESID 387 (Q): C 175.299 175.299 176.860 -1.561 RESID 387 (Q): CA 54.017 54.017 55.920 -1.903 RESID 387 (Q): CB 30.307 30.307 28.778 1.529 RESID 387 (Q): H 8.248 8.248 7.667 0.581 RESID 388 (G): N 106.107 106.107 107.898 -1.791 RESID 388 (G): C 173.693 173.693 174.015 -0.322 RESID 388 (G): CA 46.180 46.180 45.270 0.910 RESID 388 (G): H 8.695 8.695 8.406 0.289 RESID 389 (Y): N 122.514 122.514 117.468 5.046 RESID 389 (Y): HA 3.658 3.658 4.277 -0.619 RESID 389 (Y): C 172.860 172.860 173.911 -1.051 RESID 389 (Y): CA 62.987 62.987 58.602 4.385 RESID 389 (Y): CB 38.052 38.052 37.700 0.352 RESID 389 (Y): H 7.923 7.923 8.265 -0.342 RESID 390 (H): N 120.080 120.080 124.841 -4.761 RESID 390 (H): HA 4.708 4.708 4.902 -0.194 RESID 390 (H): C 173.235 173.235 173.136 0.099 RESID 390 (H): CA 51.431 51.431 54.368 -2.937 RESID 390 (H): CB 31.900 31.900 31.960 -0.060 RESID 390 (H): H 5.291 5.291 8.131 -2.840 RESID 391 (I): N 117.810 117.810 119.946 -2.136 RESID 391 (I): HA 4.116 4.116 4.356 -0.240 RESID 391 (I): C 178.208 178.208 176.469 1.739 RESID 391 (I): CA 60.877 60.877 61.251 -0.374 RESID 391 (I): CB 39.034 39.034 39.077 -0.043 RESID 391 (I): H 8.418 8.418 8.490 -0.072 RESID 392 (G): N 112.387 112.387 112.780 -0.393 RESID 392 (G): C 173.565 173.565 174.190 -0.625 RESID 392 (G): CA 45.258 45.258 44.518 0.740 RESID 392 (G): H 8.654 8.654 8.814 -0.160 RESID 393 (E): N 119.098 119.098 117.868 1.230 RESID 393 (E): HA 4.289 4.289 3.953 0.336 RESID 393 (E): C 176.899 176.899 174.679 2.220 RESID 393 (E): CA 56.433 56.433 57.128 -0.695 RESID 393 (E): CB 30.470 30.470 29.653 0.817 RESID 393 (E): H 8.391 8.391 8.031 0.360 RESID 394 (C): N 122.845 122.845 116.338 6.507 RESID 394 (C): HA 3.766 3.766 4.729 -0.963 RESID 394 (C): C 175.461 175.461 174.770 0.691 RESID 394 (C): CA 59.835 59.835 58.718 1.117 RESID 394 (C): CB 30.761 30.761 28.804 1.957 RESID 394 (C): H 8.474 8.474 8.243 0.231 RESID 395 (L): N 124.403 124.403 121.343 3.060 RESID 395 (L): HA 4.504 4.504 4.724 -0.220 RESID 395 (L): C 175.259 175.259 175.067 0.192 RESID 395 (L): CA 52.835 52.835 54.748 -1.913 RESID 395 (L): CB 41.436 41.436 41.588 -0.152 RESID 395 (L): H 8.418 8.418 7.828 0.590 RESID 396 (P): HA 4.370 4.370 4.779 -0.409 RESID 396 (P): C 177.006 177.006 176.204 0.802 RESID 396 (P): CA 63.096 63.096 62.380 0.716 RESID 396 (P): CB 32.072 32.072 33.154 -1.082 RESID 397 (E): N 121.574 121.574 119.160 2.414 RESID 397 (E): HA 4.225 4.225 4.346 -0.121 RESID 397 (E): C 177.202 177.202 177.030 0.172 RESID 397 (E): CA 57.034 57.034 56.162 0.872 RESID 397 (E): CB 30.263 30.263 30.089 0.174 RESID 397 (E): H 8.568 8.568 8.690 -0.122 RESID 398 (G): N 110.495 110.495 109.462 1.033 RESID 398 (G): C 174.579 174.579 173.277 1.302 RESID 398 (G): CA 45.462 45.462 44.399 1.063 RESID 398 (G): H 8.515 8.515 7.796 0.719 RESID 399 (T): N 113.234 113.234 113.698 -0.464 RESID 399 (T): HA 4.398 4.398 4.441 -0.043 RESID 399 (T): C 175.333 175.333 173.639 1.694 RESID 399 (T): CA 62.233 62.233 61.990 0.243 RESID 399 (T): CB 69.833 69.833 69.839 -0.006 RESID 399 (T): H 8.090 8.090 8.204 -0.114 RESID 400 (G): N 111.479 111.479 110.724 0.755 RESID 400 (G): C 174.048 174.048 173.041 1.007 RESID 400 (G): CA 45.439 45.439 45.599 -0.160 RESID 400 (G): H 8.524 8.524 8.282 0.242 RESID 401 (A): N 123.919 123.919 125.349 -1.430 RESID 401 (A): HA 4.251 4.251 4.715 -0.464 RESID 401 (A): C 177.942 177.942 177.240 0.702 RESID 401 (A): CA 52.730 52.730 51.479 1.251 RESID 401 (A): CB 19.142 19.142 20.486 -1.344 RESID 401 (A): H 8.179 8.179 8.247 -0.068 RESID 402 (S): N 114.904 114.904 118.144 -3.240 RESID 402 (S): HA 4.448 4.448 4.695 -0.247 RESID 402 (S): C 174.426 174.426 173.789 0.637 RESID 402 (S): CA 58.289 58.289 58.024 0.265 RESID 402 (S): CB 63.772 63.772 63.825 -0.053 RESID 402 (S): H 8.305 8.305 8.494 -0.189 RESID 403 (A): N 125.965 125.965 127.228 -1.263 RESID 403 (A): HA 4.399 4.399 4.597 -0.198 RESID 403 (A): C 177.984 177.984 176.367 1.617 RESID 403 (A): CA 52.655 52.655 52.587 0.068 RESID 403 (A): CB 19.138 19.138 20.305 -1.167 RESID 403 (A): H 8.345 8.345 8.422 -0.077 RESID 404 (T): N 112.790 112.790 115.356 -2.566 RESID 404 (T): C 174.420 174.420 173.163 1.257 RESID 404 (T): CA 61.988 61.988 62.046 -0.058 RESID 404 (T): CB 69.688 69.688 70.033 -0.345 RESID 404 (T): H 8.118 8.118 8.253 -0.135 RESID 405 (N): N 121.050 121.050 122.517 -1.467 RESID 405 (N): H 8.396 8.396 8.387 0.009 RESID 407 (C): HA 4.578 4.578 4.634 -0.056 RESID 407 (C): C 174.489 174.489 174.843 -0.354 RESID 407 (C): CA 58.713 58.713 58.545 0.168 RESID 407 (C): CB 28.102 28.102 29.439 -1.337 RESID 408 (E): N 123.021 123.021 124.426 -1.405 RESID 408 (E): C 175.954 175.954 175.528 0.426 RESID 408 (E): CA 56.802 56.802 55.749 1.052 RESID 408 (E): CB 30.328 30.328 30.574 -0.246 RESID 408 (E): H 8.415 8.415 8.691 -0.276 RESID 409 (Y): N 121.015 121.015 120.865 0.150 RESID 409 (Y): HA 4.654 4.654 4.733 -0.079 RESID 409 (Y): C 175.613 175.613 174.707 0.906 RESID 409 (Y): CA 57.669 57.669 57.788 -0.119 RESID 409 (Y): CB 38.825 38.825 40.016 -1.191 RESID 409 (Y): H 8.135 8.135 8.403 -0.268 RESID 410 (T): N 116.975 116.975 119.166 -2.191 RESID 410 (T): HA 4.306 4.306 4.477 -0.171 RESID 410 (T): C 173.846 173.846 172.656 1.190 RESID 410 (T): CA 61.730 61.730 60.632 1.098 RESID 410 (T): CB 69.914 69.914 70.793 -0.879 RESID 410 (T): H 8.060 8.060 7.891 0.169 RESID 411 (V): N 122.900 122.900 117.366 5.534 RESID 411 (V): HA 4.053 4.053 4.338 -0.285 RESID 411 (V): C 175.275 175.275 174.394 0.881 RESID 411 (V): CA 61.853 61.853 60.056 1.796 RESID 411 (V): CB 32.976 32.976 33.849 -0.873 RESID 411 (V): H 8.089 8.089 7.893 0.196 RESID 412 (D): N 125.924 125.924 123.802 2.122 RESID 412 (D): HA 4.850 4.850 5.044 -0.194 RESID 412 (D): CA 51.578 51.578 53.016 -1.438 RESID 412 (D): CB 41.538 41.538 41.263 0.275 RESID 412 (D): H 8.397 8.397 8.421 -0.024 RESID 413 (P): HA 4.386 4.386 4.703 -0.317 RESID 413 (P): C 177.352 177.352 176.167 1.185 RESID 413 (P): CA 63.910 63.910 62.301 1.609 RESID 413 (P): CB 32.268 32.268 32.803 -0.535 RESID 414 (N): N 117.035 117.035 116.507 0.528 RESID 414 (N): HA 4.677 4.677 4.907 -0.230 RESID 414 (N): C 175.532 175.532 175.344 0.188 RESID 414 (N): CA 53.824 53.824 52.661 1.163 RESID 414 (N): CB 38.728 38.728 39.522 -0.793 RESID 414 (N): H 8.496 8.496 8.455 0.041 RESID 415 (R): N 121.000 121.000 120.055 0.945 RESID 415 (R): HA 4.244 4.244 4.913 -0.669 RESID 415 (R): C 176.243 176.243 174.690 1.553 RESID 415 (R): CA 56.404 56.404 56.669 -0.265 RESID 415 (R): CB 30.637 30.637 30.837 -0.200 RESID 415 (R): H 7.804 7.804 8.777 -0.973 RESID 416 (A): N 124.880 124.880 121.951 2.929 RESID 416 (A): C 177.831 177.831 175.763 2.068 RESID 416 (A): CA 52.957 52.957 51.793 1.164 RESID 416 (A): CB 19.059 19.059 20.259 -1.200 RESID 416 (A): H 8.189 8.189 8.400 -0.211 RESID 417 (A): N 122.614 122.614 122.300 0.314 RESID 417 (A): HA 4.247 4.247 5.150 -0.903 RESID 417 (A): C 178.024 178.024 176.808 1.216 RESID 417 (A): CA 52.789 52.789 51.624 1.165 RESID 417 (A): CB 19.042 19.042 19.632 -0.590 RESID 417 (A): H 8.169 8.169 8.642 -0.473 RESID 418 (E): N 119.500 119.500 119.065 0.435 RESID 418 (E): HA 4.189 4.189 4.916 -0.727 RESID 418 (E): C 176.266 176.266 175.469 0.797 RESID 418 (E): CA 56.576 56.576 56.032 0.544 RESID 418 (E): CB 30.307 30.307 31.524 -1.218 RESID 418 (E): H 8.184 8.184 8.844 -0.660 RESID 419 (A): N 124.643 124.643 124.346 0.297 RESID 419 (A): HA 4.250 4.250 4.285 -0.035 RESID 419 (A): C 177.488 177.488 176.000 1.488 RESID 419 (A): CA 52.509 52.509 51.630 0.879 RESID 419 (A): CB 19.161 19.161 20.645 -1.484 RESID 419 (A): H 8.135 8.135 8.240 -0.105 RESID 420 (R): N 120.003 120.003 125.516 -5.513 RESID 420 (R): HA 4.293 4.293 4.674 -0.381 RESID 420 (R): C 176.297 176.297 174.934 1.363 RESID 420 (R): CA 55.933 55.933 55.726 0.207 RESID 420 (R): CB 30.850 30.850 31.030 -0.180 RESID 420 (R): H 8.135 8.135 8.197 -0.062 RESID 421 (W): N 122.280 122.280 123.608 -1.328 RESID 421 (W): HA 4.663 4.663 4.863 -0.200 RESID 421 (W): C 175.856 175.856 175.741 0.115 RESID 421 (W): CA 57.404 57.404 56.676 0.728 RESID 421 (W): CB 29.437 29.437 30.661 -1.224 RESID 421 (W): H 8.159 8.159 8.396 -0.237 RESID 422 (D): N 121.980 121.980 122.016 -0.036 RESID 422 (D): HA 4.495 4.495 4.858 -0.363 RESID 422 (D): C 176.184 176.184 175.817 0.367 RESID 422 (D): CA 53.899 53.899 53.546 0.353 RESID 422 (D): CB 40.948 40.948 43.650 -2.702 RESID 422 (D): H 8.135 8.135 8.584 -0.449 RESID 423 (E): N 121.990 121.990 124.078 -2.088 RESID 423 (E): HA 4.090 4.090 4.392 -0.302 RESID 423 (E): C 176.720 176.720 176.053 0.667 RESID 423 (E): CA 57.169 57.169 57.015 0.154 RESID 423 (E): CB 30.156 30.156 30.322 -0.166 RESID 423 (E): H 8.153 8.153 8.549 -0.396 RESID 424 (A): N 123.900 123.900 121.478 2.422 RESID 424 (A): HA 4.280 4.280 4.415 -0.135 RESID 424 (A): C 178.095 178.095 175.483 2.612 RESID 424 (A): CA 53.017 53.017 51.474 1.543 RESID 424 (A): CB 19.086 19.086 20.006 -0.920 RESID 424 (A): H 8.243 8.243 7.659 0.584 RESID 425 (S): N 113.881 113.881 115.359 -1.478 RESID 425 (S): HA 4.387 4.387 4.683 -0.296 RESID 425 (S): C 174.338 174.338 172.992 1.346 RESID 425 (S): CA 58.546 58.546 57.827 0.720 RESID 425 (S): CB 63.784 63.784 64.819 -1.035 RESID 425 (S): H 8.063 8.063 8.295 -0.232 RESID 426 (N): N 121.032 121.032 121.346 -0.314 RESID 426 (N): HA 4.706 4.706 4.926 -0.220 RESID 426 (N): C 175.046 175.046 174.641 0.405 RESID 426 (N): CA 53.445 53.445 53.299 0.146 RESID 426 (N): CB 38.847 38.847 39.400 -0.553 RESID 426 (N): H 8.391 8.391 8.595 -0.204 RESID 427 (V): N 119.463 119.463 126.753 -7.290 RESID 427 (V): HA 4.193 4.193 4.108 0.085 RESID 427 (V): C 176.213 176.213 175.539 0.674 RESID 427 (V): CA 62.449 62.449 62.294 0.155 RESID 427 (V): CB 32.865 32.865 31.351 1.514 RESID 427 (V): H 7.954 7.954 8.407 -0.453 RESID 428 (T): N 118.226 118.226 121.663 -3.437 RESID 428 (T): HA 4.353 4.353 4.570 -0.217 RESID 428 (T): C 174.361 174.361 173.995 0.366 RESID 428 (T): CA 62.065 62.065 62.031 0.034 RESID 428 (T): CB 69.729 69.729 68.741 0.988 RESID 428 (T): H 8.225 8.225 8.057 0.168 RESID 429 (I): N 123.910 123.910 121.074 2.836 RESID 429 (I): HA 4.188 4.188 4.631 -0.443 RESID 429 (I): C 175.774 175.774 174.130 1.644 RESID 429 (I): CA 60.819 60.819 60.368 0.451 RESID 429 (I): CB 38.719 38.719 40.288 -1.569 RESID 429 (I): H 8.148 8.148 8.642 -0.494 RESID 430 (K): N 126.453 126.453 123.590 2.863 RESID 430 (K): HA 4.434 4.434 4.440 -0.006 RESID 430 (K): C 176.241 176.241 175.003 1.238 RESID 430 (K): CA 55.937 55.937 56.163 -0.226 RESID 430 (K): CB 33.164 33.164 34.074 -0.910 RESID 430 (K): H 8.406 8.406 8.371 0.035 RESID 431 (V): N 122.496 122.496 127.218 -4.722 RESID 431 (V): HA 4.280 4.280 4.280 -0.000 RESID 431 (V): CA 62.303 62.303 62.644 -0.341 RESID 431 (V): CB 33.132 33.132 32.292 0.840 RESID 431 (V): H 8.312 8.312 8.547 -0.235 RESID 432 (S): HA 4.486 4.486 4.722 -0.236 RESID 432 (S): C 173.834 173.834 174.183 -0.349 RESID 432 (S): CA 58.650 58.650 57.943 0.707 RESID 432 (S): CB 64.152 64.152 64.296 -0.144 RESID 433 (T): N 114.706 114.706 114.065 0.641 RESID 433 (T): HA 5.446 5.446 4.594 0.852 RESID 433 (T): C 173.979 173.979 174.318 -0.339 RESID 433 (T): CA 60.412 60.412 61.168 -0.756 RESID 433 (T): CB 71.896 71.896 70.247 1.649 RESID 433 (T): H 7.833 7.833 7.609 0.224 RESID 434 (K): N 122.492 122.492 122.581 -0.089 RESID 434 (K): HA 4.709 4.709 4.916 -0.207 RESID 434 (K): C 173.589 173.589 174.447 -0.858 RESID 434 (K): CA 54.375 54.375 53.206 1.169 RESID 434 (K): CB 36.925 36.925 33.650 3.275 RESID 434 (K): H 8.937 8.937 9.068 -0.131 RESID 435 (P): HA 4.267 4.267 4.547 -0.280 RESID 435 (P): C 175.238 175.238 176.722 -1.484 RESID 435 (P): CA 60.923 60.923 62.445 -1.522 RESID 435 (P): CB 31.086 31.086 31.339 -0.253 RESID 436 (C): N 125.422 125.422 126.211 -0.789 RESID 436 (C): HA 3.430 3.430 4.118 -0.688 RESID 436 (C): C 176.770 176.770 175.418 1.352 RESID 436 (C): CA 57.016 57.016 56.563 0.453 RESID 436 (C): CB 31.698 31.698 27.850 3.848 RESID 436 (C): H 7.768 7.768 8.701 -0.933 RESID 437 (P): HA 3.858 3.858 4.167 -0.309 RESID 437 (P): C 173.608 173.608 176.018 -2.410 RESID 437 (P): CA 64.213 64.213 64.028 0.185 RESID 437 (P): CB 32.449 32.449 31.264 1.185 RESID 438 (K): N 118.600 118.600 119.105 -0.505 RESID 438 (K): HA 3.970 3.970 3.944 0.026 RESID 438 (K): C 176.887 176.887 177.185 -0.298 RESID 438 (K): CA 57.687 57.687 57.451 0.236 RESID 438 (K): CB 33.124 33.124 33.103 0.021 RESID 438 (K): H 8.390 8.390 7.509 0.881 RESID 439 (C): N 118.950 118.950 115.025 3.925 RESID 439 (C): HA 4.746 4.746 4.919 -0.173 RESID 439 (C): C 176.650 176.650 175.006 1.644 RESID 439 (C): CA 59.348 59.348 57.550 1.798 RESID 439 (C): CB 31.196 31.196 29.566 1.630 RESID 439 (C): H 8.357 8.357 7.643 0.714 RESID 440 (R): N 117.200 117.200 118.613 -1.413 RESID 440 (R): HA 3.968 3.968 4.106 -0.138 RESID 440 (R): C 175.253 175.253 175.601 -0.348 RESID 440 (R): CA 56.900 56.900 56.786 0.114 RESID 440 (R): CB 26.041 26.041 26.716 -0.675 RESID 440 (R): H 8.065 8.065 8.191 -0.126 RESID 441 (T): N 122.400 122.400 111.748 10.652 RESID 441 (T): HA 4.371 4.371 4.686 -0.315 RESID 441 (T): C 173.702 173.702 173.022 0.680 RESID 441 (T): CA 63.194 63.194 58.775 4.419 RESID 441 (T): CB 68.933 68.933 69.564 -0.631 RESID 441 (T): H 8.643 8.643 7.590 1.053 RESID 442 (P): HA 4.147 4.147 4.484 -0.337 RESID 442 (P): C 176.215 176.215 175.881 0.334 RESID 442 (P): CA 64.197 64.197 62.573 1.624 RESID 442 (P): CB 32.044 32.044 30.764 1.280 RESID 443 (T): N 122.932 122.932 121.682 1.250 RESID 443 (T): HA 4.665 4.665 4.526 0.139 RESID 443 (T): C 172.133 172.133 174.578 -2.445 RESID 443 (T): CA 62.566 62.566 62.093 0.473 RESID 443 (T): CB 71.562 71.562 70.268 1.294 RESID 443 (T): H 9.116 9.116 8.609 0.507 RESID 444 (E): N 126.390 126.390 126.727 -0.337 RESID 444 (E): HA 4.942 4.942 4.275 0.667 RESID 444 (E): C 175.292 175.292 176.383 -1.091 RESID 444 (E): CA 55.049 55.049 56.832 -1.783 RESID 444 (E): CB 31.861 31.861 30.461 1.400 RESID 444 (E): H 8.720 8.720 8.813 -0.093 RESID 445 (R): N 123.505 123.505 123.125 0.380 RESID 445 (R): HA 3.711 3.711 4.402 -0.691 RESID 445 (R): C 175.289 175.289 176.107 -0.818 RESID 445 (R): CA 55.856 55.856 54.698 1.158 RESID 445 (R): CB 30.675 30.675 31.271 -0.596 RESID 445 (R): H 8.157 8.157 8.313 -0.156 RESID 446 (D): N 126.800 126.800 125.782 1.018 RESID 446 (D): HA 4.641 4.641 4.760 -0.119 RESID 446 (D): C 176.020 176.020 176.166 -0.146 RESID 446 (D): CA 52.952 52.952 53.719 -0.767 RESID 446 (D): CB 41.400 41.400 41.665 -0.265 RESID 446 (D): H 8.476 8.476 7.926 0.550 RESID 447 (G): N 111.262 111.262 112.916 -1.654 RESID 447 (G): C 174.073 174.073 174.589 -0.516 RESID 447 (G): CA 45.832 45.832 45.434 0.398 RESID 447 (G): H 8.056 8.056 8.101 -0.045 RESID 448 (G): N 108.655 108.655 109.228 -0.573 RESID 448 (G): C 174.020 174.020 174.012 0.008 RESID 448 (G): CA 45.267 45.267 44.048 1.219 RESID 448 (G): H 8.380 8.380 8.289 0.091 RESID 449 (C): N 120.628 120.628 120.788 -0.160 RESID 449 (C): HA 3.997 3.997 4.165 -0.168 RESID 449 (C): C 174.855 174.855 175.422 -0.567 RESID 449 (C): CA 59.291 59.291 59.863 -0.572 RESID 449 (C): CB 28.000 28.000 28.955 -0.955 RESID 449 (C): H 7.832 7.832 7.209 0.623 RESID 450 (M): N 123.947 123.947 124.750 -0.803 RESID 450 (M): HA 4.551 4.551 4.241 0.310 RESID 450 (M): C 174.658 174.658 176.389 -1.731 RESID 450 (M): CA 54.970 54.970 56.733 -1.763 RESID 450 (M): CB 34.100 34.100 32.508 1.592 RESID 450 (M): H 8.916 8.916 8.192 0.724 RESID 451 (H): N 120.490 120.490 120.733 -0.243 RESID 451 (H): HA 3.679 3.679 5.061 -1.382 RESID 451 (H): C 172.443 172.443 173.827 -1.384 RESID 451 (H): CA 53.812 53.812 55.902 -2.090 RESID 451 (H): CB 28.900 28.900 29.710 -0.810 RESID 451 (H): H 7.557 7.557 7.701 -0.144 RESID 452 (M): N 128.800 128.800 127.706 1.094 RESID 452 (M): HA 4.320 4.320 4.489 -0.169 RESID 452 (M): C 175.479 175.479 173.382 2.097 RESID 452 (M): CA 52.589 52.589 53.356 -0.767 RESID 452 (M): CB 28.074 28.074 33.805 -5.731 RESID 452 (M): H 9.087 9.087 8.145 0.942 RESID 453 (V): N 122.200 122.200 117.754 4.446 RESID 453 (V): HA 4.794 4.794 4.626 0.168 RESID 453 (V): C 175.476 175.476 174.510 0.966 RESID 453 (V): CA 61.380 61.380 58.641 2.739 RESID 453 (V): CB 33.089 33.089 34.010 -0.921 RESID 453 (V): H 8.016 8.016 8.064 -0.048 RESID 454 (C): N 130.353 130.353 125.195 5.158 RESID 454 (C): HA 4.595 4.595 4.882 -0.287 RESID 454 (C): C 177.833 177.833 174.840 2.993 RESID 454 (C): CA 61.571 61.571 58.420 3.151 RESID 454 (C): CB 32.045 32.045 26.340 5.705 RESID 454 (C): H 8.989 8.989 9.146 -0.157 RESID 455 (T): N 119.000 119.000 122.726 -3.726 RESID 455 (T): HA 4.393 4.393 4.358 0.035 RESID 455 (T): C 175.264 175.264 173.912 1.352 RESID 455 (T): CA 61.644 61.644 62.147 -0.503 RESID 455 (T): CB 69.400 69.400 68.638 0.762 RESID 455 (T): H 8.533 8.533 8.410 0.123 RESID 456 (R): N 128.900 128.900 127.294 1.606 RESID 456 (R): HA 4.225 4.225 4.586 -0.361 RESID 456 (R): C 177.782 177.782 177.038 0.744 RESID 456 (R): CA 56.950 56.950 54.075 2.875 RESID 456 (R): CB 30.050 30.050 32.787 -2.737 RESID 456 (R): H 9.036 9.036 7.821 1.215 RESID 457 (A): N 133.152 133.152 127.526 5.626 RESID 457 (A): HA 4.146 4.146 4.162 -0.016 RESID 457 (A): C 178.757 178.757 177.077 1.680 RESID 457 (A): CA 53.929 53.929 54.298 -0.369 RESID 457 (A): CB 17.710 17.710 18.654 -0.944 RESID 457 (A): H 9.042 9.042 8.577 0.465 RESID 458 (G): N 111.200 111.200 104.488 6.712 RESID 458 (G): C 173.558 173.558 173.559 -0.001 RESID 458 (G): CA 45.436 45.436 43.810 1.626 RESID 458 (G): H 8.830 8.830 7.957 0.873 RESID 459 (C): N 123.040 123.040 120.225 2.815 RESID 459 (C): HA 4.622 4.622 4.996 -0.374 RESID 459 (C): C 176.591 176.591 174.494 2.097 RESID 459 (C): CA 60.499 60.499 59.180 1.319 RESID 459 (C): CB 30.174 30.174 29.721 0.453 RESID 459 (C): H 8.042 8.042 7.935 0.107 RESID 460 (G): N 104.500 104.500 111.950 -7.450 RESID 460 (G): C 173.716 173.716 173.888 -0.172 RESID 460 (G): CA 46.008 46.008 45.718 0.290 RESID 460 (G): H 7.705 7.705 8.226 -0.521 RESID 461 (F): N 124.949 124.949 121.106 3.843 RESID 461 (F): HA 4.580 4.580 4.719 -0.139 RESID 461 (F): C 174.447 174.447 173.926 0.521 RESID 461 (F): CA 59.946 59.946 56.917 3.029 RESID 461 (F): CB 41.300 41.300 41.048 0.252 RESID 461 (F): H 8.947 8.947 7.675 1.272 RESID 462 (E): N 125.272 125.272 127.733 -2.461 RESID 462 (E): HA 5.721 5.721 4.321 1.400 RESID 462 (E): C 176.067 176.067 175.007 1.060 RESID 462 (E): CA 54.624 54.624 55.617 -0.993 RESID 462 (E): CB 31.255 31.255 30.678 0.577 RESID 462 (E): H 7.799 7.799 8.514 -0.715 RESID 463 (W): N 121.524 121.524 120.122 1.402 RESID 463 (W): HA 5.506 5.506 5.780 -0.274 RESID 463 (W): C 172.844 172.844 176.197 -3.353 RESID 463 (W): CA 53.771 53.771 54.864 -1.093 RESID 463 (W): CB 31.736 31.736 31.334 0.402 RESID 463 (W): H 9.300 9.300 7.942 1.358 RESID 464 (C): N 120.868 120.868 121.521 -0.653 RESID 464 (C): HA 5.416 5.416 5.074 0.342 RESID 464 (C): C 177.213 177.213 176.268 0.945 RESID 464 (C): CA 57.776 57.776 60.467 -2.691 RESID 464 (C): CB 32.930 32.930 27.409 5.521 RESID 464 (C): H 8.752 8.752 8.910 -0.158 RESID 465 (W): N 131.209 131.209 126.682 4.527 RESID 465 (W): HA 4.427 4.427 4.244 0.183 RESID 465 (W): C 176.051 176.051 175.390 0.661 RESID 465 (W): CA 60.763 60.763 60.309 0.453 RESID 465 (W): CB 31.126 31.126 29.498 1.627 RESID 465 (W): H 9.809 9.809 8.334 1.475 RESID 466 (V): N 118.233 118.233 117.245 0.988 RESID 466 (V): HA 3.624 3.624 3.466 0.158 RESID 466 (V): C 178.943 178.943 175.961 2.982 RESID 466 (V): CA 65.602 65.602 63.646 1.956 RESID 466 (V): CB 33.172 33.172 31.582 1.590 RESID 466 (V): H 8.627 8.627 7.586 1.041 RESID 467 (C): HA 3.431 3.431 4.619 -1.188 RESID 467 (C): CA 56.999 56.999 56.122 0.877 RESID 467 (C): CB 31.870 31.870 27.104 4.766 RESID 467 (C): H 7.820 7.820 7.697 0.123 RESID 468 (Q): HA 4.036 4.036 4.733 -0.697 RESID 468 (Q): CA 58.051 58.051 56.550 1.501 RESID 468 (Q): CB 26.476 26.476 28.543 -2.067 RESID 469 (T): HA 4.685 4.685 4.626 0.059 RESID 469 (T): C 173.351 173.351 173.102 0.249 RESID 469 (T): CA 59.176 59.176 60.481 -1.305 RESID 469 (T): CB 71.775 71.775 71.944 -0.168 RESID 470 (E): N 120.940 120.940 122.683 -1.743 RESID 470 (E): HA 4.293 4.293 4.653 -0.360 RESID 470 (E): C 175.539 175.539 176.773 -1.234 RESID 470 (E): CA 57.015 57.015 55.045 1.970 RESID 470 (E): CB 29.965 29.965 31.394 -1.429 RESID 470 (E): H 8.912 8.912 8.852 0.060 RESID 471 (W): N 126.998 126.998 130.166 -3.168 RESID 471 (W): HA 4.293 4.293 4.700 -0.407 RESID 471 (W): C 175.408 175.408 176.536 -1.128 RESID 471 (W): CA 58.220 58.220 58.634 -0.414 RESID 471 (W): CB 29.500 29.500 28.331 1.169 RESID 471 (W): H 8.350 8.350 8.410 -0.060 RESID 472 (T): N 117.480 117.480 117.597 -0.117 RESID 472 (T): HA 4.444 4.444 4.883 -0.439 RESID 472 (T): CA 58.930 58.930 60.238 -1.308 RESID 472 (T): H 8.069 8.069 7.799 0.270 RESID 473 (R): HA 3.773 3.773 4.133 -0.360 RESID 473 (R): C 178.053 178.053 177.912 0.141 RESID 473 (R): CA 58.088 58.088 58.541 -0.453 RESID 473 (R): CB 29.426 29.426 29.981 -0.555 RESID 474 (D): N 119.900 119.900 120.545 -0.645 RESID 474 (D): HA 4.215 4.215 4.537 -0.322 RESID 474 (D): C 178.197 178.197 176.335 1.862 RESID 474 (D): CA 56.802 56.802 56.581 0.221 RESID 474 (D): CB 40.182 40.182 41.037 -0.855 RESID 474 (D): H 7.718 7.718 8.180 -0.462 RESID 475 (C): N 121.000 121.000 121.158 -0.158 RESID 475 (C): HA 3.367 3.367 4.701 -1.334 RESID 475 (C): CA 64.533 64.533 58.028 6.505 RESID 475 (C): CB 29.092 29.092 25.283 3.809 RESID 475 (C): H 6.953 6.953 7.902 -0.949 RESID 476 (M): HA 4.021 4.021 4.593 -0.572 RESID 476 (M): CA 58.010 58.010 54.712 3.298 RESID 476 (M): CB 32.550 32.550 31.872 0.678 RESID 477 (G): N 111.938 111.938 106.523 5.415 RESID 477 (G): C 174.406 174.406 174.830 -0.424 RESID 477 (G): CA 45.616 45.616 44.563 1.053 RESID 477 (G): H 9.155 9.155 7.784 1.371 RESID 478 (A): N 121.900 121.900 123.270 -1.370 RESID 478 (A): HA 4.291 4.291 4.045 0.246 RESID 478 (A): C 178.196 178.196 177.034 1.162 RESID 478 (A): CA 53.440 53.440 54.590 -1.149 RESID 478 (A): CB 20.390 20.390 18.847 1.543 RESID 478 (A): H 7.347 7.347 7.903 -0.556 RESID 479 (H): N 115.200 115.200 109.870 5.330 RESID 479 (H): HA 4.903 4.903 4.764 0.139 RESID 479 (H): C 173.325 173.325 174.495 -1.170 RESID 479 (H): CA 54.526 54.526 53.121 1.405 RESID 479 (H): CB 27.600 27.600 29.394 -1.794 RESID 479 (H): H 8.297 8.297 7.344 0.953 RESID 480 (W): N 121.780 121.780 124.666 -2.886 RESID 480 (W): HA 4.295 4.295 4.717 -0.422 RESID 480 (W): C 175.568 175.568 175.052 0.516 RESID 480 (W): CA 58.358 58.358 57.624 0.734 RESID 480 (W): CB 29.550 29.550 27.517 2.033 RESID 480 (W): H 8.081 8.081 7.397 0.684 RESID 481 (F): HA 4.845 4.845 4.845 0.000 RESID 481 (F): C 175.126 175.126 174.469 0.657 RESID 481 (F): CA 56.471 56.471 58.199 -1.728 RESID 481 (F): CB 41.006 41.006 41.020 -0.014 N HA C CA CB H RESID 344 (Y): 2.337 -0.141 -0.412 0.758 -1.618 -0.220 RESID 345 (V): 1.778 0.046 -0.505 -1.235 0.490 -0.788 RESID 346 (L): 8.360 -0.466 2.235 1.765 -0.961 0.621 RESID 347 (Q): 2.004 -0.223 0.725 0.710 -1.405 -0.053 RESID 348 (A): -2.544 -0.046 0.471 -0.179 -0.047 -0.238 RESID 349 (G): -2.897 ----- 1.153 0.297 ----- -0.368 RESID 350 (G): 0.250 ----- -0.300 0.015 ----- 0.345 RESID 351 (V): 3.678 -0.494 -1.263 1.187 -0.707 -0.381 RESID 352 (L): 6.146 -0.452 -0.154 0.474 -2.653 -0.027 RESID 353 (C): 4.219 -0.097 2.273 0.000 3.680 0.291 RESID 354 (P): ----- 0.451 1.082 -0.326 1.357 ----- RESID 355 (Q): 6.822 -0.068 0.649 1.032 -0.912 1.757 RESID 357 (G): ----- ----- -1.519 0.293 ----- ----- RESID 358 (C): 3.476 0.118 -0.050 0.135 0.652 0.231 RESID 359 (G): -4.649 ----- 0.262 0.425 ----- -0.174 RESID 360 (M): 2.219 -0.300 0.565 0.796 -1.755 0.498 RESID 361 (G): -1.763 ----- 0.017 1.500 ----- -0.153 RESID 362 (L): -0.146 -0.047 -0.066 0.708 0.460 0.203 RESID 363 (L): -0.706 0.084 -0.001 0.357 -1.383 -0.221 RESID 364 (V): -5.631 0.332 0.460 -1.108 2.488 -0.170 RESID 365 (E): -0.530 0.181 -0.935 0.031 0.492 0.641 RESID 366 (P): ----- -0.037 0.766 -0.318 0.382 ----- RESID 367 (D): -0.375 -0.122 -0.297 2.474 0.409 -0.099 RESID 368 (C): -2.347 0.428 -2.615 -2.019 -0.847 -0.287 RESID 369 (R): ----- -0.077 -1.413 1.011 1.750 ----- RESID 370 (K): 2.014 -0.539 -0.179 1.522 -1.298 -0.358 RESID 371 (V): 2.747 0.092 -1.096 -1.224 1.038 0.010 RESID 372 (T): -4.016 -0.049 0.703 -0.096 -1.317 0.112 RESID 373 (C): 6.429 0.270 1.332 -0.770 3.346 0.099 RESID 374 (Q): 2.705 -0.425 0.297 1.246 0.963 -0.607 RESID 375 (N): -0.379 -0.014 -0.974 -0.287 -0.581 0.626 RESID 376 (G): 0.539 ----- 0.035 0.582 ----- -0.845 RESID 377 (C): 13.775 -0.280 3.180 2.662 2.628 1.843 RESID 378 (G): 5.525 ----- 0.918 0.105 ----- 0.637 RESID 379 (Y): 0.895 -0.281 -0.078 1.289 -1.690 0.861 RESID 380 (V): -4.567 -0.380 1.599 0.051 -0.810 -0.893 RESID 381 (F): 0.053 0.116 -0.100 -0.146 1.977 1.487 RESID 382 (C): 0.090 0.715 1.491 -0.309 2.511 0.135 RESID 383 (R): 8.789 -0.201 -0.957 0.967 1.083 1.127 RESID 384 (N): 0.161 0.043 1.088 1.718 -0.469 0.827 RESID 385 (C): 1.554 0.078 2.077 1.486 1.882 -0.028 RESID 386 (L): 0.788 -0.410 -1.412 2.744 -3.594 0.132 RESID 387 (Q): -2.659 0.409 -1.561 -1.903 1.529 0.581 RESID 388 (G): -1.791 ----- -0.322 0.910 ----- 0.289 RESID 389 (Y): 5.046 -0.619 -1.051 4.385 0.352 -0.342 RESID 390 (H): -4.761 -0.194 0.099 -2.937 -0.060 -2.840 RESID 391 (I): -2.136 -0.240 1.739 -0.374 -0.043 -0.072 RESID 392 (G): -0.393 ----- -0.625 0.740 ----- -0.160 RESID 393 (E): 1.230 0.336 2.220 -0.695 0.817 0.360 RESID 394 (C): 6.507 -0.963 0.691 1.117 1.957 0.231 RESID 395 (L): 3.060 -0.220 0.192 -1.913 -0.152 0.590 RESID 396 (P): ----- -0.409 0.802 0.716 -1.082 ----- RESID 397 (E): 2.414 -0.121 0.172 0.872 0.174 -0.122 RESID 398 (G): 1.033 ----- 1.302 1.063 ----- 0.719 RESID 399 (T): -0.464 -0.043 1.694 0.243 -0.006 -0.114 RESID 400 (G): 0.755 ----- 1.007 -0.160 ----- 0.242 RESID 401 (A): -1.430 -0.464 0.702 1.251 -1.344 -0.068 RESID 402 (S): -3.240 -0.247 0.637 0.265 -0.053 -0.189 RESID 403 (A): -1.263 -0.198 1.617 0.068 -1.167 -0.077 RESID 404 (T): -2.566 ----- 1.257 -0.058 -0.345 -0.135 RESID 405 (N): -1.467 ----- ----- ----- ----- 0.009 RESID 407 (C): ----- -0.056 -0.354 0.168 -1.337 ----- RESID 408 (E): -1.405 ----- 0.426 1.052 -0.246 -0.276 RESID 409 (Y): 0.150 -0.079 0.906 -0.119 -1.191 -0.268 RESID 410 (T): -2.191 -0.171 1.190 1.098 -0.879 0.169 RESID 411 (V): 5.534 -0.285 0.881 1.796 -0.873 0.196 RESID 412 (D): 2.122 -0.194 ----- -1.438 0.275 -0.024 RESID 413 (P): ----- -0.317 1.185 1.609 -0.535 ----- RESID 414 (N): 0.528 -0.230 0.188 1.163 -0.793 0.041 RESID 415 (R): 0.945 -0.669 1.553 -0.265 -0.200 -0.973 RESID 416 (A): 2.929 ----- 2.068 1.164 -1.200 -0.211 RESID 417 (A): 0.314 -0.903 1.216 1.165 -0.590 -0.473 RESID 418 (E): 0.435 -0.727 0.797 0.544 -1.218 -0.660 RESID 419 (A): 0.297 -0.035 1.488 0.879 -1.484 -0.105 RESID 420 (R): -5.513 -0.381 1.363 0.207 -0.180 -0.062 RESID 421 (W): -1.328 -0.200 0.115 0.728 -1.224 -0.237 RESID 422 (D): -0.036 -0.363 0.367 0.353 -2.702 -0.449 RESID 423 (E): -2.088 -0.302 0.667 0.154 -0.166 -0.396 RESID 424 (A): 2.422 -0.135 2.612 1.543 -0.920 0.584 RESID 425 (S): -1.478 -0.296 1.346 0.720 -1.035 -0.232 RESID 426 (N): -0.314 -0.220 0.405 0.146 -0.553 -0.204 RESID 427 (V): -7.290 0.085 0.674 0.155 1.514 -0.453 RESID 428 (T): -3.437 -0.217 0.366 0.034 0.988 0.168 RESID 429 (I): 2.836 -0.443 1.644 0.451 -1.569 -0.494 RESID 430 (K): 2.863 -0.006 1.238 -0.226 -0.910 0.035 RESID 431 (V): -4.722 -0.000 ----- -0.341 0.840 -0.235 RESID 432 (S): ----- -0.236 -0.349 0.707 -0.144 ----- RESID 433 (T): 0.641 0.852 -0.339 -0.756 1.649 0.224 RESID 434 (K): -0.089 -0.207 -0.858 1.169 3.275 -0.131 RESID 435 (P): ----- -0.280 -1.484 -1.522 -0.253 ----- RESID 436 (C): -0.789 -0.688 1.352 0.453 3.848 -0.933 RESID 437 (P): ----- -0.309 -2.410 0.185 1.185 ----- RESID 438 (K): -0.505 0.026 -0.298 0.236 0.021 0.881 RESID 439 (C): 3.925 -0.173 1.644 1.798 1.630 0.714 RESID 440 (R): -1.413 -0.138 -0.348 0.114 -0.675 -0.126 RESID 441 (T): 10.652 -0.315 0.680 4.419 -0.631 1.053 RESID 442 (P): ----- -0.337 0.334 1.624 1.280 ----- RESID 443 (T): 1.250 0.139 -2.445 0.473 1.294 0.507 RESID 444 (E): -0.337 0.667 -1.091 -1.783 1.400 -0.093 RESID 445 (R): 0.380 -0.691 -0.818 1.158 -0.596 -0.156 RESID 446 (D): 1.018 -0.119 -0.146 -0.767 -0.265 0.550 RESID 447 (G): -1.654 ----- -0.516 0.398 ----- -0.045 RESID 448 (G): -0.573 ----- 0.008 1.219 ----- 0.091 RESID 449 (C): -0.160 -0.168 -0.567 -0.572 -0.955 0.623 RESID 450 (M): -0.803 0.310 -1.731 -1.763 1.592 0.724 RESID 451 (H): -0.243 -1.382 -1.384 -2.090 -0.810 -0.144 RESID 452 (M): 1.094 -0.169 2.097 -0.767 -5.731 0.942 RESID 453 (V): 4.446 0.168 0.966 2.739 -0.921 -0.048 RESID 454 (C): 5.158 -0.287 2.993 3.151 5.705 -0.157 RESID 455 (T): -3.726 0.035 1.352 -0.503 0.762 0.123 RESID 456 (R): 1.606 -0.361 0.744 2.875 -2.737 1.215 RESID 457 (A): 5.626 -0.016 1.680 -0.369 -0.944 0.465 RESID 458 (G): 6.712 ----- -0.001 1.626 ----- 0.873 RESID 459 (C): 2.815 -0.374 2.097 1.319 0.453 0.107 RESID 460 (G): -7.450 ----- -0.172 0.290 ----- -0.521 RESID 461 (F): 3.843 -0.139 0.521 3.029 0.252 1.272 RESID 462 (E): -2.461 1.400 1.060 -0.993 0.577 -0.715 RESID 463 (W): 1.402 -0.274 -3.353 -1.093 0.402 1.358 RESID 464 (C): -0.653 0.342 0.945 -2.691 5.521 -0.158 RESID 465 (W): 4.527 0.183 0.661 0.453 1.627 1.475 RESID 466 (V): 0.988 0.158 2.982 1.956 1.590 1.041 RESID 467 (C): ----- -1.188 ----- 0.877 4.766 0.123 RESID 468 (Q): ----- -0.697 ----- 1.501 -2.067 ----- RESID 469 (T): ----- 0.059 0.249 -1.305 -0.168 ----- RESID 470 (E): -1.743 -0.360 -1.234 1.970 -1.429 0.060 RESID 471 (W): -3.168 -0.407 -1.128 -0.414 1.169 -0.060 RESID 472 (T): -0.117 -0.439 ----- -1.308 ----- 0.270 RESID 473 (R): ----- -0.360 0.141 -0.453 -0.555 ----- RESID 474 (D): -0.645 -0.322 1.862 0.221 -0.855 -0.462 RESID 475 (C): -0.158 -1.334 ----- 6.505 3.809 -0.949 RESID 476 (M): ----- -0.572 ----- 3.298 0.678 ----- RESID 477 (G): 5.415 ----- -0.424 1.053 ----- 1.371 RESID 478 (A): -1.370 0.246 1.162 -1.149 1.543 -0.556 RESID 479 (H): 5.330 0.139 -1.170 1.405 -1.794 0.953 RESID 480 (W): -2.886 -0.422 0.516 0.734 2.033 0.684 RESID 481 (F): ----- 0.000 0.657 -1.728 -0.014 ----- DATA CS_STAT_INFO N RMS: 3.545 ppm Count: 120 Average Difference: -0.686 +/- 3.493 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 146 Average Difference: 0.132 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.245 ppm Count: 129 Average Difference: -0.370 +/- 1.193 ppm DATA CS_STAT_INFO CA RMS: 1.459 ppm Count: 136 Average Difference: -0.479 +/- 1.383 ppm DATA CS_STAT_INFO CB RMS: 1.723 ppm Count: 119 Average Difference: -0.135 +/- 1.725 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 121 Average Difference: -0.107 +/- 0.641 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 121.045 0.000 RESID 343 (E): HA 4.165 4.165 4.779 -0.614 RESID 343 (E): C 176.529 176.529 175.445 1.084 RESID 343 (E): CA 57.162 57.162 55.960 1.202 RESID 343 (E): CB 30.204 30.204 30.835 -0.631 RESID 343 (E): H 8.293 8.293 8.596 -0.303 RESID 344 (Y): N 121.000 121.000 123.885 -2.885 RESID 344 (Y): HA 4.538 4.538 4.704 -0.166 RESID 344 (Y): C 175.897 175.897 175.662 0.235 RESID 344 (Y): CA 58.179 58.179 57.607 0.572 RESID 344 (Y): CB 38.600 38.600 38.964 -0.364 RESID 344 (Y): H 8.040 8.040 8.645 -0.605 RESID 345 (V): N 121.900 121.900 125.205 -3.305 RESID 345 (V): HA 3.939 3.939 3.980 -0.041 RESID 345 (V): C 176.143 176.143 174.788 1.355 RESID 345 (V): CA 62.867 62.867 63.536 -0.669 RESID 345 (V): CB 32.799 32.799 32.457 0.342 RESID 345 (V): H 7.856 7.856 8.477 -0.621 RESID 346 (L): N 124.950 124.950 118.767 6.183 RESID 346 (L): HA 4.243 4.243 4.164 0.079 RESID 346 (L): C 177.747 177.747 174.691 3.056 RESID 346 (L): CA 55.500 55.500 55.458 0.042 RESID 346 (L): CB 42.252 42.252 41.968 0.284 RESID 346 (L): H 8.127 8.127 7.386 0.741 RESID 347 (Q): N 121.452 121.452 125.909 -4.457 RESID 347 (Q): HA 4.286 4.286 4.444 -0.158 RESID 347 (Q): C 175.833 175.833 173.954 1.879 RESID 347 (Q): CA 55.988 55.988 56.049 -0.061 RESID 347 (Q): CB 29.375 29.375 30.918 -1.542 RESID 347 (Q): H 8.270 8.270 8.315 -0.045 RESID 348 (A): N 124.466 124.466 126.471 -2.005 RESID 348 (A): HA 4.321 4.321 4.747 -0.426 RESID 348 (A): C 177.929 177.929 177.229 0.700 RESID 348 (A): CA 52.703 52.703 52.046 0.657 RESID 348 (A): CB 19.002 19.002 21.286 -2.284 RESID 348 (A): H 8.227 8.227 8.534 -0.307 RESID 349 (G): N 108.193 108.193 110.209 -2.016 RESID 349 (G): C 174.269 174.269 174.354 -0.085 RESID 349 (G): CA 45.227 45.227 44.787 0.440 RESID 349 (G): H 8.298 8.298 8.518 -0.220 RESID 350 (G): N 108.073 108.073 108.451 -0.378 RESID 350 (G): C 172.979 172.979 172.934 0.045 RESID 350 (G): CA 44.935 44.935 43.421 1.514 RESID 350 (G): H 8.156 8.156 7.758 0.398 RESID 351 (V): N 119.058 119.058 118.838 0.220 RESID 351 (V): HA 4.416 4.416 4.534 -0.118 RESID 351 (V): C 173.412 173.412 174.029 -0.617 RESID 351 (V): CA 60.663 60.663 59.434 1.228 RESID 351 (V): CB 34.866 34.866 34.381 0.485 RESID 351 (V): H 8.541 8.541 8.686 -0.145 RESID 352 (L): N 125.800 125.800 123.462 2.338 RESID 352 (L): HA 4.765 4.765 4.594 0.171 RESID 352 (L): C 176.218 176.218 175.655 0.563 RESID 352 (L): CA 53.341 53.341 53.710 -0.369 RESID 352 (L): CB 42.706 42.706 43.591 -0.885 RESID 352 (L): H 8.151 8.151 8.489 -0.338 RESID 353 (C): N 126.825 126.825 123.793 3.032 RESID 353 (C): HA 4.107 4.107 4.573 -0.466 RESID 353 (C): C 176.655 176.655 174.497 2.158 RESID 353 (C): CA 57.731 57.731 57.210 0.521 RESID 353 (C): CB 31.865 31.865 27.907 3.958 RESID 353 (C): H 8.794 8.794 8.553 0.241 RESID 354 (P): HA 4.420 4.420 4.299 0.121 RESID 354 (P): C 177.512 177.512 175.958 1.554 RESID 354 (P): CA 62.992 62.992 63.210 -0.218 RESID 354 (P): CB 32.567 32.567 31.517 1.050 RESID 355 (Q): N 126.800 126.800 121.388 5.412 RESID 355 (Q): HA 4.275 4.275 4.460 -0.185 RESID 355 (Q): C 175.516 175.516 173.953 1.563 RESID 355 (Q): CA 54.793 54.793 53.241 1.552 RESID 355 (Q): CB 28.547 28.547 28.981 -0.434 RESID 355 (Q): H 9.033 9.033 7.503 1.530 RESID 357 (G): C 173.229 173.229 174.366 -1.137 RESID 357 (G): CA 45.254 45.254 44.811 0.443 RESID 358 (C): N 123.500 123.500 119.960 3.540 RESID 358 (C): HA 4.533 4.533 4.816 -0.283 RESID 358 (C): C 176.157 176.157 176.226 -0.069 RESID 358 (C): CA 60.268 60.268 59.400 0.869 RESID 358 (C): CB 29.375 29.375 28.470 0.905 RESID 358 (C): H 7.720 7.720 8.148 -0.428 RESID 359 (G): N 104.400 104.400 109.941 -5.541 RESID 359 (G): C 174.080 174.080 175.201 -1.121 RESID 359 (G): CA 46.064 46.064 46.139 -0.076 RESID 359 (G): H 7.756 7.756 8.348 -0.592 RESID 360 (M): N 121.300 121.300 120.761 0.539 RESID 360 (M): HA 4.343 4.343 4.252 0.091 RESID 360 (M): C 175.641 175.641 177.085 -1.444 RESID 360 (M): CA 55.923 55.923 57.167 -1.244 RESID 360 (M): CB 33.091 33.091 33.898 -0.807 RESID 360 (M): H 8.229 8.229 7.626 0.603 RESID 361 (G): N 109.000 109.000 106.268 2.732 RESID 361 (G): C 173.774 173.774 172.883 0.891 RESID 361 (G): CA 45.838 45.838 44.349 1.489 RESID 361 (G): H 8.347 8.347 7.979 0.368 RESID 362 (L): N 126.725 126.725 125.010 1.715 RESID 362 (L): HA 4.675 4.675 4.862 -0.187 RESID 362 (L): C 175.865 175.865 175.686 0.179 RESID 362 (L): CA 54.190 54.190 53.098 1.092 RESID 362 (L): CB 44.050 44.050 44.210 -0.160 RESID 362 (L): H 8.935 8.935 8.897 0.038 RESID 363 (L): N 123.742 123.742 126.801 -3.059 RESID 363 (L): HA 4.677 4.677 4.704 -0.027 RESID 363 (L): C 176.162 176.162 175.355 0.807 RESID 363 (L): CA 54.342 54.342 54.025 0.317 RESID 363 (L): CB 42.210 42.210 41.749 0.461 RESID 363 (L): H 8.481 8.481 8.570 -0.089 RESID 364 (V): N 120.980 120.980 127.174 -6.194 RESID 364 (V): HA 4.397 4.397 4.368 0.029 RESID 364 (V): C 175.592 175.592 174.818 0.774 RESID 364 (V): CA 60.460 60.460 60.615 -0.155 RESID 364 (V): CB 34.125 34.125 34.865 -0.740 RESID 364 (V): H 8.155 8.155 8.277 -0.122 RESID 365 (E): N 126.950 126.950 128.108 -1.158 RESID 365 (E): HA 4.610 4.610 4.717 -0.107 RESID 365 (E): C 175.427 175.427 175.752 -0.325 RESID 365 (E): CA 54.551 54.551 53.945 0.606 RESID 365 (E): CB 29.780 29.780 29.322 0.458 RESID 365 (E): H 8.900 8.900 8.625 0.275 RESID 366 (P): HA 4.262 4.262 4.292 -0.030 RESID 366 (P): C 177.013 177.013 176.537 0.476 RESID 366 (P): CA 64.463 64.463 64.762 -0.299 RESID 366 (P): CB 32.048 32.048 31.778 0.270 RESID 367 (D): N 115.459 115.459 116.135 -0.676 RESID 367 (D): HA 4.495 4.495 4.718 -0.223 RESID 367 (D): C 175.123 175.123 175.053 0.070 RESID 367 (D): CA 54.503 54.503 53.410 1.093 RESID 367 (D): CB 40.123 40.123 40.751 -0.628 RESID 367 (D): H 8.439 8.439 8.574 -0.135 RESID 368 (C): N 118.700 118.700 121.068 -2.368 RESID 368 (C): HA 4.570 4.570 4.508 0.062 RESID 368 (C): C 173.806 173.806 174.531 -0.725 RESID 368 (C): CA 58.581 58.581 59.780 -1.199 RESID 368 (C): CB 28.450 28.450 27.924 0.526 RESID 368 (C): H 7.515 7.515 7.956 -0.441 RESID 369 (R): HA 4.265 4.265 4.355 -0.090 RESID 369 (R): C 174.908 174.908 176.332 -1.424 RESID 369 (R): CA 57.669 57.669 56.707 0.962 RESID 369 (R): CB 32.274 32.274 30.587 1.687 RESID 370 (K): N 121.022 121.022 120.601 0.421 RESID 370 (K): HA 4.170 4.170 4.237 -0.067 RESID 370 (K): C 174.868 174.868 175.365 -0.497 RESID 370 (K): CA 56.554 56.554 55.361 1.193 RESID 370 (K): CB 33.140 33.140 31.635 1.505 RESID 370 (K): H 7.740 7.740 7.975 -0.235 RESID 371 (V): N 128.362 128.362 127.994 0.368 RESID 371 (V): HA 4.133 4.133 4.147 -0.014 RESID 371 (V): C 173.402 173.402 174.207 -0.805 RESID 371 (V): CA 60.777 60.777 61.014 -0.237 RESID 371 (V): CB 33.000 33.000 32.724 0.276 RESID 371 (V): H 8.647 8.647 8.046 0.601 RESID 372 (T): N 119.667 119.667 122.460 -2.793 RESID 372 (T): HA 5.032 5.032 4.837 0.195 RESID 372 (T): C 174.339 174.339 173.803 0.536 RESID 372 (T): CA 60.881 60.881 61.643 -0.762 RESID 372 (T): CB 70.471 70.471 71.807 -1.336 RESID 372 (T): H 8.087 8.087 8.253 -0.166 RESID 373 (C): N 132.554 132.554 126.447 6.107 RESID 373 (C): HA 4.802 4.802 4.520 0.282 RESID 373 (C): C 176.791 176.791 176.335 0.456 RESID 373 (C): CA 58.504 58.504 59.413 -0.909 RESID 373 (C): CB 28.311 28.311 24.855 3.457 RESID 373 (C): H 9.322 9.322 9.582 -0.260 RESID 374 (Q): N 125.890 125.890 124.539 1.351 RESID 374 (Q): HA 4.000 4.000 4.146 -0.146 RESID 374 (Q): C 176.827 176.827 176.610 0.217 RESID 374 (Q): CA 58.300 58.300 58.298 0.002 RESID 374 (Q): CB 29.664 29.664 28.771 0.892 RESID 374 (Q): H 7.856 7.856 8.599 -0.743 RESID 375 (N): N 115.342 115.342 114.579 0.763 RESID 375 (N): HA 4.887 4.887 4.876 0.011 RESID 375 (N): C 174.049 174.049 174.667 -0.618 RESID 375 (N): CA 53.047 53.047 53.108 -0.061 RESID 375 (N): CB 38.916 38.916 39.188 -0.272 RESID 375 (N): H 8.913 8.913 8.287 0.626 RESID 376 (G): N 109.098 109.098 108.413 0.685 RESID 376 (G): C 174.110 174.110 172.880 1.230 RESID 376 (G): CA 46.386 46.386 45.721 0.665 RESID 376 (G): H 7.162 7.162 7.859 -0.697 RESID 377 (C): N 132.546 132.546 121.878 10.668 RESID 377 (C): HA 4.764 4.764 4.692 0.072 RESID 377 (C): C 177.355 177.355 176.100 1.255 RESID 377 (C): CA 59.988 59.988 56.950 3.038 RESID 377 (C): CB 32.365 32.365 25.301 7.064 RESID 377 (C): H 9.800 9.800 8.412 1.388 RESID 378 (G): N 113.851 113.851 111.092 2.759 RESID 378 (G): C 173.404 173.404 172.921 0.483 RESID 378 (G): CA 45.863 45.863 45.712 0.151 RESID 378 (G): H 8.820 8.820 8.361 0.459 RESID 379 (Y): N 125.532 125.532 124.703 0.829 RESID 379 (Y): HA 4.478 4.478 4.693 -0.215 RESID 379 (Y): C 173.661 173.661 174.003 -0.342 RESID 379 (Y): CA 59.180 59.180 56.264 2.916 RESID 379 (Y): CB 40.108 40.108 41.638 -1.530 RESID 379 (Y): H 9.054 9.054 8.099 0.955 RESID 380 (V): N 124.461 124.461 124.371 0.090 RESID 380 (V): HA 4.818 4.818 4.728 0.090 RESID 380 (V): C 175.876 175.876 174.236 1.640 RESID 380 (V): CA 60.797 60.797 60.928 -0.131 RESID 380 (V): CB 32.610 32.610 32.095 0.515 RESID 380 (V): H 7.238 7.238 7.885 -0.647 RESID 381 (F): N 124.588 124.588 123.847 0.741 RESID 381 (F): HA 5.273 5.273 4.923 0.350 RESID 381 (F): C 173.242 173.242 174.054 -0.812 RESID 381 (F): CA 55.210 55.210 55.260 -0.049 RESID 381 (F): CB 42.090 42.090 40.254 1.836 RESID 381 (F): H 9.424 9.424 7.434 1.990 RESID 382 (C): N 120.221 120.221 122.284 -2.063 RESID 382 (C): HA 4.902 4.902 4.708 0.194 RESID 382 (C): C 177.165 177.165 176.098 1.067 RESID 382 (C): CA 57.691 57.691 58.361 -0.670 RESID 382 (C): CB 32.475 32.475 30.014 2.461 RESID 382 (C): H 8.673 8.673 8.508 0.165 RESID 383 (R): N 129.347 129.347 125.825 3.522 RESID 383 (R): HA 4.021 4.021 4.195 -0.174 RESID 383 (R): C 175.012 175.012 176.265 -1.253 RESID 383 (R): CA 58.686 58.686 58.380 0.306 RESID 383 (R): CB 30.900 30.900 29.735 1.165 RESID 383 (R): H 9.534 9.534 8.525 1.009 RESID 384 (N): N 117.772 117.772 116.799 0.973 RESID 384 (N): HA 4.708 4.708 4.817 -0.109 RESID 384 (N): C 175.656 175.656 174.651 1.005 RESID 384 (N): CA 55.778 55.778 54.235 1.543 RESID 384 (N): CB 39.475 39.475 39.891 -0.416 RESID 384 (N): H 8.840 8.840 7.902 0.938 RESID 385 (C): N 115.876 115.876 116.629 -0.753 RESID 385 (C): HA 5.028 5.028 4.946 0.082 RESID 385 (C): C 175.703 175.703 174.162 1.541 RESID 385 (C): CA 58.112 58.112 57.248 0.864 RESID 385 (C): CB 32.359 32.359 31.427 0.932 RESID 385 (C): H 7.868 7.868 7.946 -0.078 RESID 386 (L): N 120.082 120.082 121.681 -1.599 RESID 386 (L): HA 4.313 4.313 4.739 -0.426 RESID 386 (L): C 175.722 175.722 177.106 -1.384 RESID 386 (L): CA 57.009 57.009 55.046 1.963 RESID 386 (L): CB 38.412 38.412 41.121 -2.709 RESID 386 (L): H 8.514 8.514 8.584 -0.070 RESID 387 (Q): N 117.579 117.579 118.878 -1.299 RESID 387 (Q): HA 4.776 4.776 4.327 0.449 RESID 387 (Q): C 175.299 175.299 177.020 -1.721 RESID 387 (Q): CA 54.017 54.017 55.456 -1.439 RESID 387 (Q): CB 30.307 30.307 28.380 1.927 RESID 387 (Q): H 8.248 8.248 8.242 0.006 RESID 388 (G): N 106.107 106.107 107.411 -1.304 RESID 388 (G): C 173.693 173.693 174.189 -0.496 RESID 388 (G): CA 46.180 46.180 45.344 0.836 RESID 388 (G): H 8.695 8.695 8.197 0.498 RESID 389 (Y): N 122.514 122.514 117.640 4.874 RESID 389 (Y): HA 3.658 3.658 4.185 -0.527 RESID 389 (Y): C 172.860 172.860 173.966 -1.106 RESID 389 (Y): CA 62.987 62.987 59.043 3.944 RESID 389 (Y): CB 38.052 38.052 37.792 0.260 RESID 389 (Y): H 7.923 7.923 8.222 -0.299 RESID 390 (H): N 120.080 120.080 122.243 -2.163 RESID 390 (H): HA 4.708 4.708 4.718 -0.010 RESID 390 (H): C 173.235 173.235 173.881 -0.646 RESID 390 (H): CA 51.431 51.431 53.381 -1.950 RESID 390 (H): CB 31.900 31.900 31.916 -0.016 RESID 390 (H): H 5.291 5.291 7.700 -2.409 RESID 391 (I): N 117.810 117.810 117.738 0.072 RESID 391 (I): HA 4.116 4.116 3.925 0.191 RESID 391 (I): C 178.208 178.208 176.430 1.778 RESID 391 (I): CA 60.877 60.877 61.183 -0.306 RESID 391 (I): CB 39.034 39.034 38.003 1.031 RESID 391 (I): H 8.418 8.418 8.407 0.011 RESID 392 (G): N 112.387 112.387 109.568 2.819 RESID 392 (G): C 173.565 173.565 173.723 -0.158 RESID 392 (G): CA 45.258 45.258 44.977 0.281 RESID 392 (G): H 8.654 8.654 8.469 0.185 RESID 393 (E): N 119.098 119.098 119.761 -0.663 RESID 393 (E): HA 4.289 4.289 4.537 -0.248 RESID 393 (E): C 176.899 176.899 175.002 1.897 RESID 393 (E): CA 56.433 56.433 54.811 1.622 RESID 393 (E): CB 30.470 30.470 31.126 -0.656 RESID 393 (E): H 8.391 8.391 7.738 0.653 RESID 394 (C): N 122.845 122.845 121.779 1.066 RESID 394 (C): HA 3.766 3.766 5.069 -1.303 RESID 394 (C): C 175.461 175.461 174.339 1.122 RESID 394 (C): CA 59.835 59.835 58.329 1.506 RESID 394 (C): CB 30.761 30.761 28.689 2.072 RESID 394 (C): H 8.474 8.474 8.713 -0.239 RESID 395 (L): N 124.403 124.403 123.731 0.672 RESID 395 (L): HA 4.504 4.504 4.974 -0.470 RESID 395 (L): C 175.259 175.259 175.117 0.142 RESID 395 (L): CA 52.835 52.835 53.015 -0.180 RESID 395 (L): CB 41.436 41.436 42.930 -1.494 RESID 395 (L): H 8.418 8.418 8.490 -0.072 RESID 396 (P): HA 4.370 4.370 4.566 -0.196 RESID 396 (P): C 177.006 177.006 175.553 1.453 RESID 396 (P): CA 63.096 63.096 62.564 0.532 RESID 396 (P): CB 32.072 32.072 32.403 -0.331 RESID 397 (E): N 121.574 121.574 119.044 2.530 RESID 397 (E): HA 4.225 4.225 4.481 -0.256 RESID 397 (E): C 177.202 177.202 176.085 1.117 RESID 397 (E): CA 57.034 57.034 56.265 0.769 RESID 397 (E): CB 30.263 30.263 30.665 -0.402 RESID 397 (E): H 8.568 8.568 8.530 0.038 RESID 398 (G): N 110.495 110.495 111.695 -1.200 RESID 398 (G): C 174.579 174.579 173.633 0.946 RESID 398 (G): CA 45.462 45.462 44.453 1.009 RESID 398 (G): H 8.515 8.515 8.410 0.105 RESID 399 (T): N 113.234 113.234 115.084 -1.850 RESID 399 (T): HA 4.398 4.398 5.175 -0.777 RESID 399 (T): C 175.333 175.333 174.400 0.933 RESID 399 (T): CA 62.233 62.233 62.580 -0.347 RESID 399 (T): CB 69.833 69.833 70.868 -1.035 RESID 399 (T): H 8.090 8.090 9.524 -1.434 RESID 400 (G): N 111.479 111.479 109.657 1.822 RESID 400 (G): C 174.048 174.048 172.411 1.637 RESID 400 (G): CA 45.439 45.439 45.012 0.427 RESID 400 (G): H 8.524 8.524 8.882 -0.358 RESID 401 (A): N 123.919 123.919 124.425 -0.506 RESID 401 (A): HA 4.251 4.251 4.704 -0.453 RESID 401 (A): C 177.942 177.942 176.601 1.341 RESID 401 (A): CA 52.730 52.730 51.816 0.914 RESID 401 (A): CB 19.142 19.142 20.595 -1.452 RESID 401 (A): H 8.179 8.179 8.298 -0.119 RESID 402 (S): N 114.904 114.904 116.221 -1.317 RESID 402 (S): HA 4.448 4.448 4.887 -0.439 RESID 402 (S): C 174.426 174.426 173.192 1.234 RESID 402 (S): CA 58.289 58.289 57.919 0.370 RESID 402 (S): CB 63.772 63.772 64.294 -0.522 RESID 402 (S): H 8.305 8.305 8.410 -0.105 RESID 403 (A): N 125.965 125.965 125.505 0.460 RESID 403 (A): HA 4.399 4.399 4.609 -0.210 RESID 403 (A): C 177.984 177.984 175.957 2.027 RESID 403 (A): CA 52.655 52.655 52.239 0.416 RESID 403 (A): CB 19.138 19.138 20.053 -0.915 RESID 403 (A): H 8.345 8.345 8.505 -0.160 RESID 404 (T): N 112.790 112.790 116.074 -3.284 RESID 404 (T): C 174.420 174.420 173.022 1.398 RESID 404 (T): CA 61.988 61.988 61.669 0.319 RESID 404 (T): CB 69.688 69.688 70.374 -0.686 RESID 404 (T): H 8.118 8.118 8.593 -0.475 RESID 405 (N): N 121.050 121.050 121.093 -0.043 RESID 405 (N): H 8.396 8.396 8.974 -0.578 RESID 407 (C): HA 4.578 4.578 4.822 -0.244 RESID 407 (C): C 174.489 174.489 173.737 0.752 RESID 407 (C): CA 58.713 58.713 58.679 0.034 RESID 407 (C): CB 28.102 28.102 28.546 -0.444 RESID 408 (E): N 123.021 123.021 123.911 -0.890 RESID 408 (E): C 175.954 175.954 175.181 0.773 RESID 408 (E): CA 56.802 56.802 56.468 0.334 RESID 408 (E): CB 30.328 30.328 31.830 -1.502 RESID 408 (E): H 8.415 8.415 8.699 -0.284 RESID 409 (Y): N 121.015 121.015 122.258 -1.243 RESID 409 (Y): HA 4.654 4.654 4.725 -0.071 RESID 409 (Y): C 175.613 175.613 174.345 1.268 RESID 409 (Y): CA 57.669 57.669 58.151 -0.482 RESID 409 (Y): CB 38.825 38.825 39.558 -0.733 RESID 409 (Y): H 8.135 8.135 8.408 -0.273 RESID 410 (T): N 116.975 116.975 119.847 -2.872 RESID 410 (T): HA 4.306 4.306 4.441 -0.135 RESID 410 (T): C 173.846 173.846 172.095 1.751 RESID 410 (T): CA 61.730 61.730 60.606 1.124 RESID 410 (T): CB 69.914 69.914 69.903 0.011 RESID 410 (T): H 8.060 8.060 7.698 0.362 RESID 411 (V): N 122.900 122.900 123.472 -0.572 RESID 411 (V): HA 4.053 4.053 4.152 -0.099 RESID 411 (V): C 175.275 175.275 175.278 -0.003 RESID 411 (V): CA 61.853 61.853 61.199 0.654 RESID 411 (V): CB 32.976 32.976 33.470 -0.494 RESID 411 (V): H 8.089 8.089 8.184 -0.095 RESID 412 (D): N 125.924 125.924 127.862 -1.938 RESID 412 (D): HA 4.850 4.850 4.851 -0.001 RESID 412 (D): CA 51.578 51.578 52.486 -0.908 RESID 412 (D): CB 41.538 41.538 40.864 0.674 RESID 412 (D): H 8.397 8.397 8.359 0.038 RESID 413 (P): HA 4.386 4.386 4.518 -0.132 RESID 413 (P): C 177.352 177.352 176.063 1.289 RESID 413 (P): CA 63.910 63.910 62.600 1.310 RESID 413 (P): CB 32.268 32.268 32.502 -0.234 RESID 414 (N): N 117.035 117.035 118.287 -1.252 RESID 414 (N): HA 4.677 4.677 4.713 -0.036 RESID 414 (N): C 175.532 175.532 174.218 1.314 RESID 414 (N): CA 53.824 53.824 52.434 1.390 RESID 414 (N): CB 38.728 38.728 40.167 -1.440 RESID 414 (N): H 8.496 8.496 8.402 0.094 RESID 415 (R): N 121.000 121.000 119.922 1.078 RESID 415 (R): HA 4.244 4.244 4.646 -0.402 RESID 415 (R): C 176.243 176.243 175.004 1.239 RESID 415 (R): CA 56.404 56.404 55.591 0.813 RESID 415 (R): CB 30.637 30.637 31.628 -0.991 RESID 415 (R): H 7.804 7.804 8.484 -0.680 RESID 416 (A): N 124.880 124.880 126.062 -1.182 RESID 416 (A): C 177.831 177.831 176.044 1.787 RESID 416 (A): CA 52.957 52.957 51.573 1.384 RESID 416 (A): CB 19.059 19.059 20.788 -1.728 RESID 416 (A): H 8.189 8.189 8.336 -0.147 RESID 417 (A): N 122.614 122.614 124.161 -1.547 RESID 417 (A): HA 4.247 4.247 4.601 -0.354 RESID 417 (A): C 178.024 178.024 177.097 0.927 RESID 417 (A): CA 52.789 52.789 51.699 1.090 RESID 417 (A): CB 19.042 19.042 20.034 -0.992 RESID 417 (A): H 8.169 8.169 8.210 -0.041 RESID 418 (E): N 119.500 119.500 120.514 -1.014 RESID 418 (E): HA 4.189 4.189 4.764 -0.575 RESID 418 (E): C 176.266 176.266 175.954 0.312 RESID 418 (E): CA 56.576 56.576 55.639 0.937 RESID 418 (E): CB 30.307 30.307 30.919 -0.612 RESID 418 (E): H 8.184 8.184 8.711 -0.527 RESID 419 (A): N 124.643 124.643 122.545 2.098 RESID 419 (A): HA 4.250 4.250 4.596 -0.346 RESID 419 (A): C 177.488 177.488 175.611 1.877 RESID 419 (A): CA 52.509 52.509 51.451 1.058 RESID 419 (A): CB 19.161 19.161 20.337 -1.175 RESID 419 (A): H 8.135 8.135 8.150 -0.015 RESID 420 (R): N 120.003 120.003 118.236 1.767 RESID 420 (R): HA 4.293 4.293 4.523 -0.230 RESID 420 (R): C 176.297 176.297 174.511 1.786 RESID 420 (R): CA 55.933 55.933 55.274 0.659 RESID 420 (R): CB 30.850 30.850 31.535 -0.685 RESID 420 (R): H 8.135 8.135 8.018 0.117 RESID 421 (W): N 122.280 122.280 121.530 0.750 RESID 421 (W): HA 4.663 4.663 4.895 -0.232 RESID 421 (W): C 175.856 175.856 175.406 0.450 RESID 421 (W): CA 57.404 57.404 56.552 0.852 RESID 421 (W): CB 29.437 29.437 31.167 -1.730 RESID 421 (W): H 8.159 8.159 8.277 -0.118 RESID 422 (D): N 121.980 121.980 123.166 -1.186 RESID 422 (D): HA 4.495 4.495 4.802 -0.307 RESID 422 (D): C 176.184 176.184 175.975 0.209 RESID 422 (D): CA 53.899 53.899 54.177 -0.278 RESID 422 (D): CB 40.948 40.948 42.700 -1.752 RESID 422 (D): H 8.135 8.135 8.677 -0.542 RESID 423 (E): N 121.990 121.990 123.784 -1.794 RESID 423 (E): HA 4.090 4.090 4.274 -0.184 RESID 423 (E): C 176.720 176.720 176.299 0.421 RESID 423 (E): CA 57.169 57.169 56.550 0.619 RESID 423 (E): CB 30.156 30.156 29.607 0.549 RESID 423 (E): H 8.153 8.153 8.910 -0.757 RESID 424 (A): N 123.900 123.900 123.954 -0.054 RESID 424 (A): HA 4.280 4.280 4.129 0.151 RESID 424 (A): C 178.095 178.095 176.491 1.604 RESID 424 (A): CA 53.017 53.017 52.326 0.691 RESID 424 (A): CB 19.086 19.086 18.158 0.928 RESID 424 (A): H 8.243 8.243 8.263 -0.020 RESID 425 (S): N 113.881 113.881 116.085 -2.204 RESID 425 (S): HA 4.387 4.387 4.490 -0.103 RESID 425 (S): C 174.338 174.338 174.765 -0.427 RESID 425 (S): CA 58.546 58.546 57.986 0.560 RESID 425 (S): CB 63.784 63.784 63.614 0.171 RESID 425 (S): H 8.063 8.063 8.323 -0.260 RESID 426 (N): N 121.032 121.032 124.551 -3.519 RESID 426 (N): HA 4.706 4.706 4.943 -0.237 RESID 426 (N): C 175.046 175.046 174.133 0.913 RESID 426 (N): CA 53.445 53.445 53.025 0.420 RESID 426 (N): CB 38.847 38.847 39.191 -0.344 RESID 426 (N): H 8.391 8.391 8.750 -0.359 RESID 427 (V): N 119.463 119.463 118.734 0.729 RESID 427 (V): HA 4.193 4.193 4.338 -0.145 RESID 427 (V): C 176.213 176.213 174.985 1.228 RESID 427 (V): CA 62.449 62.449 61.604 0.845 RESID 427 (V): CB 32.865 32.865 34.321 -1.456 RESID 427 (V): H 7.954 7.954 8.113 -0.159 RESID 428 (T): N 118.226 118.226 119.984 -1.758 RESID 428 (T): HA 4.353 4.353 4.720 -0.367 RESID 428 (T): C 174.361 174.361 173.598 0.763 RESID 428 (T): CA 62.065 62.065 61.273 0.791 RESID 428 (T): CB 69.729 69.729 69.116 0.613 RESID 428 (T): H 8.225 8.225 8.147 0.078 RESID 429 (I): N 123.910 123.910 120.596 3.314 RESID 429 (I): HA 4.188 4.188 4.655 -0.467 RESID 429 (I): C 175.774 175.774 174.945 0.829 RESID 429 (I): CA 60.819 60.819 59.859 0.960 RESID 429 (I): CB 38.719 38.719 39.785 -1.066 RESID 429 (I): H 8.148 8.148 8.218 -0.070 RESID 430 (K): N 126.453 126.453 122.268 4.185 RESID 430 (K): HA 4.434 4.434 4.514 -0.080 RESID 430 (K): C 176.241 176.241 175.848 0.393 RESID 430 (K): CA 55.937 55.937 55.502 0.435 RESID 430 (K): CB 33.164 33.164 33.008 0.156 RESID 430 (K): H 8.406 8.406 8.226 0.180 RESID 431 (V): N 122.496 122.496 119.340 3.156 RESID 431 (V): HA 4.280 4.280 4.222 0.058 RESID 431 (V): CA 62.303 62.303 62.614 -0.311 RESID 431 (V): CB 33.132 33.132 32.740 0.392 RESID 431 (V): H 8.312 8.312 8.106 0.206 RESID 432 (S): HA 4.486 4.486 4.748 -0.262 RESID 432 (S): C 173.834 173.834 173.820 0.014 RESID 432 (S): CA 58.650 58.650 58.816 -0.166 RESID 432 (S): CB 64.152 64.152 63.861 0.291 RESID 433 (T): N 114.706 114.706 112.605 2.101 RESID 433 (T): HA 5.446 5.446 5.208 0.238 RESID 433 (T): C 173.979 173.979 173.975 0.004 RESID 433 (T): CA 60.412 60.412 60.037 0.375 RESID 433 (T): CB 71.896 71.896 71.400 0.497 RESID 433 (T): H 7.833 7.833 7.504 0.329 RESID 434 (K): N 122.492 122.492 121.238 1.254 RESID 434 (K): HA 4.709 4.709 4.979 -0.270 RESID 434 (K): C 173.589 173.589 174.233 -0.644 RESID 434 (K): CA 54.375 54.375 52.826 1.549 RESID 434 (K): CB 36.925 36.925 33.754 3.171 RESID 434 (K): H 8.937 8.937 8.952 -0.015 RESID 435 (P): HA 4.267 4.267 4.787 -0.520 RESID 435 (P): C 175.238 175.238 176.669 -1.431 RESID 435 (P): CA 60.923 60.923 62.192 -1.269 RESID 435 (P): CB 31.086 31.086 31.064 0.022 RESID 436 (C): N 125.422 125.422 126.208 -0.786 RESID 436 (C): HA 3.430 3.430 4.141 -0.711 RESID 436 (C): C 176.770 176.770 175.490 1.280 RESID 436 (C): CA 57.016 57.016 56.765 0.251 RESID 436 (C): CB 31.698 31.698 28.146 3.552 RESID 436 (C): H 7.768 7.768 8.617 -0.849 RESID 437 (P): HA 3.858 3.858 4.255 -0.397 RESID 437 (P): C 173.608 173.608 176.377 -2.769 RESID 437 (P): CA 64.213 64.213 63.895 0.317 RESID 437 (P): CB 32.449 32.449 31.290 1.159 RESID 438 (K): N 118.600 118.600 117.252 1.348 RESID 438 (K): HA 3.970 3.970 4.385 -0.415 RESID 438 (K): C 176.887 176.887 176.747 0.140 RESID 438 (K): CA 57.687 57.687 57.258 0.429 RESID 438 (K): CB 33.124 33.124 33.623 -0.499 RESID 438 (K): H 8.390 8.390 7.808 0.582 RESID 439 (C): N 118.950 118.950 114.659 4.291 RESID 439 (C): HA 4.746 4.746 4.671 0.075 RESID 439 (C): C 176.650 176.650 174.969 1.681 RESID 439 (C): CA 59.348 59.348 57.308 2.040 RESID 439 (C): CB 31.196 31.196 28.003 3.193 RESID 439 (C): H 8.357 8.357 7.630 0.727 RESID 440 (R): N 117.200 117.200 118.817 -1.617 RESID 440 (R): HA 3.968 3.968 4.093 -0.125 RESID 440 (R): C 175.253 175.253 175.715 -0.462 RESID 440 (R): CA 56.900 56.900 56.887 0.013 RESID 440 (R): CB 26.041 26.041 27.247 -1.206 RESID 440 (R): H 8.065 8.065 8.037 0.028 RESID 441 (T): N 122.400 122.400 110.810 11.590 RESID 441 (T): HA 4.371 4.371 4.722 -0.351 RESID 441 (T): C 173.702 173.702 172.922 0.780 RESID 441 (T): CA 63.194 63.194 58.790 4.404 RESID 441 (T): CB 68.933 68.933 69.926 -0.993 RESID 441 (T): H 8.643 8.643 7.679 0.964 RESID 442 (P): HA 4.147 4.147 4.766 -0.619 RESID 442 (P): C 176.215 176.215 176.049 0.166 RESID 442 (P): CA 64.197 64.197 62.563 1.634 RESID 442 (P): CB 32.044 32.044 30.988 1.056 RESID 443 (T): N 122.932 122.932 122.217 0.715 RESID 443 (T): HA 4.665 4.665 4.495 0.170 RESID 443 (T): C 172.133 172.133 174.182 -2.049 RESID 443 (T): CA 62.566 62.566 62.539 0.027 RESID 443 (T): CB 71.562 71.562 70.108 1.454 RESID 443 (T): H 9.116 9.116 9.048 0.068 RESID 444 (E): N 126.390 126.390 128.613 -2.223 RESID 444 (E): HA 4.942 4.942 4.499 0.443 RESID 444 (E): C 175.292 175.292 176.263 -0.971 RESID 444 (E): CA 55.049 55.049 56.340 -1.291 RESID 444 (E): CB 31.861 31.861 30.594 1.267 RESID 444 (E): H 8.720 8.720 8.854 -0.134 RESID 445 (R): N 123.505 123.505 126.994 -3.489 RESID 445 (R): HA 3.711 3.711 4.668 -0.957 RESID 445 (R): C 175.289 175.289 175.521 -0.232 RESID 445 (R): CA 55.856 55.856 54.613 1.243 RESID 445 (R): CB 30.675 30.675 32.368 -1.693 RESID 445 (R): H 8.157 8.157 8.113 0.044 RESID 446 (D): N 126.800 126.800 119.665 7.135 RESID 446 (D): HA 4.641 4.641 4.592 0.049 RESID 446 (D): C 176.020 176.020 175.621 0.399 RESID 446 (D): CA 52.952 52.952 52.689 0.263 RESID 446 (D): CB 41.400 41.400 43.558 -2.158 RESID 446 (D): H 8.476 8.476 8.328 0.148 RESID 447 (G): N 111.262 111.262 105.998 5.264 RESID 447 (G): C 174.073 174.073 174.419 -0.346 RESID 447 (G): CA 45.832 45.832 45.050 0.782 RESID 447 (G): H 8.056 8.056 8.615 -0.559 RESID 448 (G): N 108.655 108.655 114.105 -5.450 RESID 448 (G): C 174.020 174.020 174.172 -0.152 RESID 448 (G): CA 45.267 45.267 45.037 0.230 RESID 448 (G): H 8.380 8.380 8.384 -0.004 RESID 449 (C): N 120.628 120.628 121.183 -0.555 RESID 449 (C): HA 3.997 3.997 4.415 -0.418 RESID 449 (C): C 174.855 174.855 173.966 0.889 RESID 449 (C): CA 59.291 59.291 58.316 0.975 RESID 449 (C): CB 28.000 28.000 28.677 -0.677 RESID 449 (C): H 7.832 7.832 7.251 0.581 RESID 450 (M): N 123.947 123.947 121.930 2.017 RESID 450 (M): HA 4.551 4.551 4.105 0.446 RESID 450 (M): C 174.658 174.658 175.081 -0.423 RESID 450 (M): CA 54.970 54.970 55.243 -0.273 RESID 450 (M): CB 34.100 34.100 32.795 1.305 RESID 450 (M): H 8.916 8.916 8.494 0.422 RESID 451 (H): N 120.490 120.490 117.246 3.244 RESID 451 (H): HA 3.679 3.679 4.255 -0.576 RESID 451 (H): C 172.443 172.443 173.708 -1.265 RESID 451 (H): CA 53.812 53.812 54.416 -0.604 RESID 451 (H): CB 28.900 28.900 30.403 -1.503 RESID 451 (H): H 7.557 7.557 7.574 -0.017 RESID 452 (M): N 128.800 128.800 127.247 1.553 RESID 452 (M): HA 4.320 4.320 4.590 -0.270 RESID 452 (M): C 175.479 175.479 173.720 1.759 RESID 452 (M): CA 52.589 52.589 53.912 -1.323 RESID 452 (M): CB 28.074 28.074 33.792 -5.718 RESID 452 (M): H 9.087 9.087 7.992 1.095 RESID 453 (V): N 122.200 122.200 125.030 -2.830 RESID 453 (V): HA 4.794 4.794 4.467 0.327 RESID 453 (V): C 175.476 175.476 174.818 0.658 RESID 453 (V): CA 61.380 61.380 61.098 0.282 RESID 453 (V): CB 33.089 33.089 34.975 -1.886 RESID 453 (V): H 8.016 8.016 8.179 -0.163 RESID 454 (C): N 130.353 130.353 127.442 2.911 RESID 454 (C): HA 4.595 4.595 4.879 -0.284 RESID 454 (C): C 177.833 177.833 175.006 2.827 RESID 454 (C): CA 61.571 61.571 58.599 2.972 RESID 454 (C): CB 32.045 32.045 26.115 5.930 RESID 454 (C): H 8.989 8.989 9.370 -0.381 RESID 455 (T): N 119.000 119.000 121.697 -2.697 RESID 455 (T): HA 4.393 4.393 4.351 0.042 RESID 455 (T): C 175.264 175.264 173.928 1.336 RESID 455 (T): CA 61.644 61.644 62.148 -0.504 RESID 455 (T): CB 69.400 69.400 68.645 0.755 RESID 455 (T): H 8.533 8.533 8.330 0.203 RESID 456 (R): N 128.900 128.900 127.108 1.792 RESID 456 (R): HA 4.225 4.225 4.599 -0.374 RESID 456 (R): C 177.782 177.782 175.190 2.592 RESID 456 (R): CA 56.950 56.950 54.535 2.415 RESID 456 (R): CB 30.050 30.050 33.994 -3.944 RESID 456 (R): H 9.036 9.036 7.860 1.176 RESID 457 (A): N 133.152 133.152 126.914 6.238 RESID 457 (A): HA 4.146 4.146 4.286 -0.140 RESID 457 (A): C 178.757 178.757 177.754 1.003 RESID 457 (A): CA 53.929 53.929 53.051 0.878 RESID 457 (A): CB 17.710 17.710 18.010 -0.300 RESID 457 (A): H 9.042 9.042 8.770 0.272 RESID 458 (G): N 111.200 111.200 111.450 -0.250 RESID 458 (G): C 173.558 173.558 174.063 -0.505 RESID 458 (G): CA 45.436 45.436 44.698 0.738 RESID 458 (G): H 8.830 8.830 8.675 0.155 RESID 459 (C): N 123.040 123.040 120.218 2.822 RESID 459 (C): HA 4.622 4.622 4.935 -0.313 RESID 459 (C): C 176.591 176.591 174.315 2.276 RESID 459 (C): CA 60.499 60.499 59.065 1.434 RESID 459 (C): CB 30.174 30.174 29.342 0.832 RESID 459 (C): H 8.042 8.042 8.169 -0.127 RESID 460 (G): N 104.500 104.500 110.554 -6.054 RESID 460 (G): C 173.716 173.716 173.923 -0.207 RESID 460 (G): CA 46.008 46.008 45.569 0.439 RESID 460 (G): H 7.705 7.705 8.159 -0.454 RESID 461 (F): N 124.949 124.949 120.853 4.096 RESID 461 (F): HA 4.580 4.580 4.741 -0.161 RESID 461 (F): C 174.447 174.447 173.748 0.699 RESID 461 (F): CA 59.946 59.946 56.669 3.277 RESID 461 (F): CB 41.300 41.300 41.910 -0.610 RESID 461 (F): H 8.947 8.947 7.632 1.315 RESID 462 (E): N 125.272 125.272 128.671 -3.399 RESID 462 (E): HA 5.721 5.721 4.521 1.200 RESID 462 (E): C 176.067 176.067 174.686 1.381 RESID 462 (E): CA 54.624 54.624 54.584 0.040 RESID 462 (E): CB 31.255 31.255 31.788 -0.533 RESID 462 (E): H 7.799 7.799 8.248 -0.449 RESID 463 (W): N 121.524 121.524 122.590 -1.066 RESID 463 (W): HA 5.506 5.506 5.141 0.365 RESID 463 (W): C 172.844 172.844 174.336 -1.492 RESID 463 (W): CA 53.771 53.771 54.392 -0.621 RESID 463 (W): CB 31.736 31.736 31.276 0.460 RESID 463 (W): H 9.300 9.300 8.005 1.295 RESID 464 (C): N 120.868 120.868 120.249 0.619 RESID 464 (C): HA 5.416 5.416 4.616 0.800 RESID 464 (C): C 177.213 177.213 176.330 0.883 RESID 464 (C): CA 57.776 57.776 60.552 -2.776 RESID 464 (C): CB 32.930 32.930 27.429 5.501 RESID 464 (C): H 8.752 8.752 8.903 -0.151 RESID 465 (W): N 131.209 131.209 127.197 4.012 RESID 465 (W): HA 4.427 4.427 4.082 0.345 RESID 465 (W): C 176.051 176.051 175.877 0.174 RESID 465 (W): CA 60.763 60.763 59.871 0.892 RESID 465 (W): CB 31.126 31.126 29.346 1.780 RESID 465 (W): H 9.809 9.809 8.434 1.375 RESID 466 (V): N 118.233 118.233 118.471 -0.238 RESID 466 (V): HA 3.624 3.624 3.386 0.238 RESID 466 (V): C 178.943 178.943 176.105 2.838 RESID 466 (V): CA 65.602 65.602 63.785 1.817 RESID 466 (V): CB 33.172 33.172 31.154 2.018 RESID 466 (V): H 8.627 8.627 7.874 0.753 RESID 467 (C): HA 3.431 3.431 4.588 -1.157 RESID 467 (C): CA 56.999 56.999 56.398 0.601 RESID 467 (C): CB 31.870 31.870 27.434 4.436 RESID 467 (C): H 7.820 7.820 7.603 0.217 RESID 468 (Q): HA 4.036 4.036 4.506 -0.470 RESID 468 (Q): CA 58.051 58.051 56.412 1.639 RESID 468 (Q): CB 26.476 26.476 27.961 -1.485 RESID 469 (T): HA 4.685 4.685 4.755 -0.070 RESID 469 (T): C 173.351 173.351 173.101 0.250 RESID 469 (T): CA 59.176 59.176 60.160 -0.984 RESID 469 (T): CB 71.775 71.775 71.365 0.410 RESID 470 (E): N 120.940 120.940 119.926 1.014 RESID 470 (E): HA 4.293 4.293 4.983 -0.690 RESID 470 (E): C 175.539 175.539 176.039 -0.500 RESID 470 (E): CA 57.015 57.015 54.573 2.442 RESID 470 (E): CB 29.965 29.965 32.017 -2.052 RESID 470 (E): H 8.912 8.912 8.652 0.260 RESID 471 (W): N 126.998 126.998 129.451 -2.453 RESID 471 (W): HA 4.293 4.293 4.633 -0.340 RESID 471 (W): C 175.408 175.408 175.624 -0.216 RESID 471 (W): CA 58.220 58.220 59.308 -1.088 RESID 471 (W): CB 29.500 29.500 28.565 0.935 RESID 471 (W): H 8.350 8.350 8.853 -0.503 RESID 472 (T): N 117.480 117.480 120.670 -3.190 RESID 472 (T): HA 4.444 4.444 4.328 0.116 RESID 472 (T): CA 58.930 58.930 60.146 -1.216 RESID 472 (T): H 8.069 8.069 7.413 0.656 RESID 473 (R): HA 3.773 3.773 3.996 -0.223 RESID 473 (R): C 178.053 178.053 177.882 0.171 RESID 473 (R): CA 58.088 58.088 58.392 -0.304 RESID 473 (R): CB 29.426 29.426 30.108 -0.682 RESID 474 (D): N 119.900 119.900 121.228 -1.328 RESID 474 (D): HA 4.215 4.215 4.528 -0.313 RESID 474 (D): C 178.197 178.197 176.637 1.560 RESID 474 (D): CA 56.802 56.802 56.451 0.351 RESID 474 (D): CB 40.182 40.182 41.019 -0.837 RESID 474 (D): H 7.718 7.718 8.182 -0.464 RESID 475 (C): N 121.000 121.000 119.268 1.732 RESID 475 (C): HA 3.367 3.367 4.773 -1.406 RESID 475 (C): CA 64.533 64.533 58.232 6.301 RESID 475 (C): CB 29.092 29.092 25.576 3.516 RESID 475 (C): H 6.953 6.953 8.579 -1.626 RESID 476 (M): HA 4.021 4.021 4.395 -0.374 RESID 476 (M): CA 58.010 58.010 57.082 0.928 RESID 476 (M): CB 32.550 32.550 34.191 -1.641 RESID 477 (G): N 111.938 111.938 104.090 7.848 RESID 477 (G): C 174.406 174.406 174.203 0.203 RESID 477 (G): CA 45.616 45.616 44.882 0.735 RESID 477 (G): H 9.155 9.155 8.163 0.992 RESID 478 (A): N 121.900 121.900 122.109 -0.209 RESID 478 (A): HA 4.291 4.291 4.472 -0.181 RESID 478 (A): C 178.196 178.196 177.152 1.044 RESID 478 (A): CA 53.440 53.440 53.905 -0.465 RESID 478 (A): CB 20.390 20.390 19.155 1.235 RESID 478 (A): H 7.347 7.347 8.262 -0.915 RESID 479 (H): N 115.200 115.200 110.268 4.932 RESID 479 (H): HA 4.903 4.903 4.903 0.000 RESID 479 (H): C 173.325 173.325 175.008 -1.683 RESID 479 (H): CA 54.526 54.526 53.889 0.637 RESID 479 (H): CB 27.600 27.600 29.089 -1.489 RESID 479 (H): H 8.297 8.297 7.386 0.911 RESID 480 (W): N 121.780 121.780 121.464 0.316 RESID 480 (W): HA 4.295 4.295 4.619 -0.324 RESID 480 (W): C 175.568 175.568 175.474 0.094 RESID 480 (W): CA 58.358 58.358 57.538 0.820 RESID 480 (W): CB 29.550 29.550 29.461 0.089 RESID 480 (W): H 8.081 8.081 7.345 0.736 RESID 481 (F): HA 4.845 4.845 4.395 0.450 RESID 481 (F): C 175.126 175.126 176.085 -0.959 RESID 481 (F): CA 56.471 56.471 59.082 -2.611 RESID 481 (F): CB 41.006 41.006 38.803 2.203 N HA C CA CB H RESID 344 (Y): -2.885 -0.166 0.235 0.572 -0.364 -0.605 RESID 345 (V): -3.305 -0.041 1.355 -0.669 0.342 -0.621 RESID 346 (L): 6.183 0.079 3.056 0.042 0.284 0.741 RESID 347 (Q): -4.457 -0.158 1.879 -0.061 -1.542 -0.045 RESID 348 (A): -2.005 -0.426 0.700 0.657 -2.284 -0.307 RESID 349 (G): -2.016 ----- -0.085 0.440 ----- -0.220 RESID 350 (G): -0.378 ----- 0.045 1.514 ----- 0.398 RESID 351 (V): 0.220 -0.118 -0.617 1.228 0.485 -0.145 RESID 352 (L): 2.338 0.171 0.563 -0.369 -0.885 -0.338 RESID 353 (C): 3.032 -0.466 2.158 0.521 3.958 0.241 RESID 354 (P): ----- 0.121 1.554 -0.218 1.050 ----- RESID 355 (Q): 5.412 -0.185 1.563 1.552 -0.434 1.530 RESID 357 (G): ----- ----- -1.137 0.443 ----- ----- RESID 358 (C): 3.540 -0.283 -0.069 0.869 0.905 -0.428 RESID 359 (G): -5.541 ----- -1.121 -0.076 ----- -0.592 RESID 360 (M): 0.539 0.091 -1.444 -1.244 -0.807 0.603 RESID 361 (G): 2.732 ----- 0.891 1.489 ----- 0.368 RESID 362 (L): 1.715 -0.187 0.179 1.092 -0.160 0.038 RESID 363 (L): -3.059 -0.027 0.807 0.317 0.461 -0.089 RESID 364 (V): -6.194 0.029 0.774 -0.155 -0.740 -0.122 RESID 365 (E): -1.158 -0.107 -0.325 0.606 0.458 0.275 RESID 366 (P): ----- -0.030 0.476 -0.299 0.270 ----- RESID 367 (D): -0.676 -0.223 0.070 1.093 -0.628 -0.135 RESID 368 (C): -2.368 0.062 -0.725 -1.199 0.526 -0.441 RESID 369 (R): ----- -0.090 -1.424 0.962 1.687 ----- RESID 370 (K): 0.421 -0.067 -0.497 1.193 1.505 -0.235 RESID 371 (V): 0.368 -0.014 -0.805 -0.237 0.276 0.601 RESID 372 (T): -2.793 0.195 0.536 -0.762 -1.336 -0.166 RESID 373 (C): 6.107 0.282 0.456 -0.909 3.457 -0.260 RESID 374 (Q): 1.351 -0.146 0.217 0.002 0.892 -0.743 RESID 375 (N): 0.763 0.011 -0.618 -0.061 -0.272 0.626 RESID 376 (G): 0.685 ----- 1.230 0.665 ----- -0.697 RESID 377 (C): 10.668 0.072 1.255 3.038 7.064 1.388 RESID 378 (G): 2.759 ----- 0.483 0.151 ----- 0.459 RESID 379 (Y): 0.829 -0.215 -0.342 2.916 -1.530 0.955 RESID 380 (V): 0.090 0.090 1.640 -0.131 0.515 -0.647 RESID 381 (F): 0.741 0.350 -0.812 -0.049 1.836 1.990 RESID 382 (C): -2.063 0.194 1.067 -0.670 2.461 0.165 RESID 383 (R): 3.522 -0.174 -1.253 0.306 1.165 1.009 RESID 384 (N): 0.973 -0.109 1.005 1.543 -0.416 0.938 RESID 385 (C): -0.753 0.082 1.541 0.864 0.932 -0.078 RESID 386 (L): -1.599 -0.426 -1.384 1.963 -2.709 -0.070 RESID 387 (Q): -1.299 0.449 -1.721 -1.439 1.927 0.006 RESID 388 (G): -1.304 ----- -0.496 0.836 ----- 0.498 RESID 389 (Y): 4.874 -0.527 -1.106 3.944 0.260 -0.299 RESID 390 (H): -2.163 -0.010 -0.646 -1.950 -0.016 -2.409 RESID 391 (I): 0.072 0.191 1.778 -0.306 1.031 0.011 RESID 392 (G): 2.819 ----- -0.158 0.281 ----- 0.185 RESID 393 (E): -0.663 -0.248 1.897 1.622 -0.656 0.653 RESID 394 (C): 1.066 -1.303 1.122 1.506 2.072 -0.239 RESID 395 (L): 0.672 -0.470 0.142 -0.180 -1.494 -0.072 RESID 396 (P): ----- -0.196 1.453 0.532 -0.331 ----- RESID 397 (E): 2.530 -0.256 1.117 0.769 -0.402 0.038 RESID 398 (G): -1.200 ----- 0.946 1.009 ----- 0.105 RESID 399 (T): -1.850 -0.777 0.933 -0.347 -1.035 -1.434 RESID 400 (G): 1.822 ----- 1.637 0.427 ----- -0.358 RESID 401 (A): -0.506 -0.453 1.341 0.914 -1.452 -0.119 RESID 402 (S): -1.317 -0.439 1.234 0.370 -0.522 -0.105 RESID 403 (A): 0.460 -0.210 2.027 0.416 -0.915 -0.160 RESID 404 (T): -3.284 ----- 1.398 0.319 -0.686 -0.475 RESID 405 (N): -0.043 ----- ----- ----- ----- -0.578 RESID 407 (C): ----- -0.244 0.752 0.034 -0.444 ----- RESID 408 (E): -0.890 ----- 0.773 0.334 -1.502 -0.284 RESID 409 (Y): -1.243 -0.071 1.268 -0.482 -0.733 -0.273 RESID 410 (T): -2.872 -0.135 1.751 1.124 0.011 0.362 RESID 411 (V): -0.572 -0.099 -0.003 0.654 -0.494 -0.095 RESID 412 (D): -1.938 -0.001 ----- -0.908 0.674 0.038 RESID 413 (P): ----- -0.132 1.289 1.310 -0.234 ----- RESID 414 (N): -1.252 -0.036 1.314 1.390 -1.440 0.094 RESID 415 (R): 1.078 -0.402 1.239 0.813 -0.991 -0.680 RESID 416 (A): -1.182 ----- 1.787 1.384 -1.728 -0.147 RESID 417 (A): -1.547 -0.354 0.927 1.090 -0.992 -0.041 RESID 418 (E): -1.014 -0.575 0.312 0.937 -0.612 -0.527 RESID 419 (A): 2.098 -0.346 1.877 1.058 -1.175 -0.015 RESID 420 (R): 1.767 -0.230 1.786 0.659 -0.685 0.117 RESID 421 (W): 0.750 -0.232 0.450 0.852 -1.730 -0.118 RESID 422 (D): -1.186 -0.307 0.209 -0.278 -1.752 -0.542 RESID 423 (E): -1.794 -0.184 0.421 0.619 0.549 -0.757 RESID 424 (A): -0.054 0.151 1.604 0.691 0.928 -0.020 RESID 425 (S): -2.204 -0.103 -0.427 0.560 0.171 -0.260 RESID 426 (N): -3.519 -0.237 0.913 0.420 -0.344 -0.359 RESID 427 (V): 0.729 -0.145 1.228 0.845 -1.456 -0.159 RESID 428 (T): -1.758 -0.367 0.763 0.791 0.613 0.078 RESID 429 (I): 3.314 -0.467 0.829 0.960 -1.066 -0.070 RESID 430 (K): 4.185 -0.080 0.393 0.435 0.156 0.180 RESID 431 (V): 3.156 0.058 ----- -0.311 0.392 0.206 RESID 432 (S): ----- -0.262 0.014 -0.166 0.291 ----- RESID 433 (T): 2.101 0.238 0.004 0.375 0.497 0.329 RESID 434 (K): 1.254 -0.270 -0.644 1.549 3.171 -0.015 RESID 435 (P): ----- -0.520 -1.431 -1.269 0.022 ----- RESID 436 (C): -0.786 -0.711 1.280 0.251 3.552 -0.849 RESID 437 (P): ----- -0.397 -2.769 0.317 1.159 ----- RESID 438 (K): 1.348 -0.415 0.140 0.429 -0.499 0.582 RESID 439 (C): 4.291 0.075 1.681 2.040 3.193 0.727 RESID 440 (R): -1.617 -0.125 -0.462 0.013 -1.206 0.028 RESID 441 (T): 11.590 -0.351 0.780 4.404 -0.993 0.964 RESID 442 (P): ----- -0.619 0.166 1.634 1.056 ----- RESID 443 (T): 0.715 0.170 -2.049 0.027 1.454 0.068 RESID 444 (E): -2.223 0.443 -0.971 -1.291 1.267 -0.134 RESID 445 (R): -3.489 -0.957 -0.232 1.243 -1.693 0.044 RESID 446 (D): 7.135 0.049 0.399 0.263 -2.158 0.148 RESID 447 (G): 5.264 ----- -0.346 0.782 ----- -0.559 RESID 448 (G): -5.450 ----- -0.152 0.230 ----- -0.004 RESID 449 (C): -0.555 -0.418 0.889 0.975 -0.677 0.581 RESID 450 (M): 2.017 0.446 -0.423 -0.273 1.305 0.422 RESID 451 (H): 3.244 -0.576 -1.265 -0.604 -1.503 -0.017 RESID 452 (M): 1.553 -0.270 1.759 -1.323 -5.718 1.095 RESID 453 (V): -2.830 0.327 0.658 0.282 -1.886 -0.163 RESID 454 (C): 2.911 -0.284 2.827 2.972 5.930 -0.381 RESID 455 (T): -2.697 0.042 1.336 -0.504 0.755 0.203 RESID 456 (R): 1.792 -0.374 2.592 2.415 -3.944 1.176 RESID 457 (A): 6.238 -0.140 1.003 0.878 -0.300 0.272 RESID 458 (G): -0.250 ----- -0.505 0.738 ----- 0.155 RESID 459 (C): 2.822 -0.313 2.276 1.434 0.832 -0.127 RESID 460 (G): -6.054 ----- -0.207 0.439 ----- -0.454 RESID 461 (F): 4.096 -0.161 0.699 3.277 -0.610 1.315 RESID 462 (E): -3.399 1.200 1.381 0.040 -0.533 -0.449 RESID 463 (W): -1.066 0.365 -1.492 -0.621 0.460 1.295 RESID 464 (C): 0.619 0.800 0.883 -2.776 5.501 -0.151 RESID 465 (W): 4.012 0.345 0.174 0.892 1.780 1.375 RESID 466 (V): -0.238 0.238 2.838 1.817 2.018 0.753 RESID 467 (C): ----- -1.157 ----- 0.601 4.436 0.217 RESID 468 (Q): ----- -0.470 ----- 1.639 -1.485 ----- RESID 469 (T): ----- -0.070 0.250 -0.984 0.410 ----- RESID 470 (E): 1.014 -0.690 -0.500 2.442 -2.052 0.260 RESID 471 (W): -2.453 -0.340 -0.216 -1.088 0.935 -0.503 RESID 472 (T): -3.190 0.116 ----- -1.216 ----- 0.656 RESID 473 (R): ----- -0.223 0.171 -0.304 -0.682 ----- RESID 474 (D): -1.328 -0.313 1.560 0.351 -0.837 -0.464 RESID 475 (C): 1.732 -1.406 ----- 6.301 3.516 -1.626 RESID 476 (M): ----- -0.374 ----- 0.928 -1.641 ----- RESID 477 (G): 7.848 ----- 0.203 0.735 ----- 0.992 RESID 478 (A): -0.209 -0.181 1.044 -0.465 1.235 -0.915 RESID 479 (H): 4.932 0.000 -1.683 0.637 -1.489 0.911 RESID 480 (W): 0.316 -0.324 0.094 0.820 0.089 0.736 RESID 481 (F): ----- 0.450 -0.959 -2.611 2.203 ----- DATA CS_STAT_INFO N RMS: 3.117 ppm Count: 120 Average Difference: -0.412 +/- 3.102 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 146 Average Difference: 0.111 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 129 Average Difference: -0.460 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 136 Average Difference: -0.533 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.821 ppm Count: 119 Average Difference: -0.142 +/- 1.823 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 121 Average Difference: -0.046 +/- 0.632 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 124.907 -3.862 RESID 343 (E): HA 4.165 4.165 4.680 -0.515 RESID 343 (E): C 176.529 176.529 175.527 1.002 RESID 343 (E): CA 57.162 57.162 55.874 1.288 RESID 343 (E): CB 30.204 30.204 30.663 -0.459 RESID 343 (E): H 8.293 8.293 8.405 -0.112 RESID 344 (Y): N 121.000 121.000 122.182 -1.182 RESID 344 (Y): HA 4.538 4.538 4.622 -0.084 RESID 344 (Y): C 175.897 175.897 175.467 0.430 RESID 344 (Y): CA 58.179 58.179 57.694 0.485 RESID 344 (Y): CB 38.600 38.600 39.627 -1.027 RESID 344 (Y): H 8.040 8.040 8.721 -0.681 RESID 345 (V): N 121.900 121.900 126.409 -4.509 RESID 345 (V): HA 3.939 3.939 4.367 -0.428 RESID 345 (V): C 176.143 176.143 175.169 0.974 RESID 345 (V): CA 62.867 62.867 61.864 1.003 RESID 345 (V): CB 32.799 32.799 32.251 0.548 RESID 345 (V): H 7.856 7.856 8.468 -0.612 RESID 346 (L): N 124.950 124.950 126.862 -1.912 RESID 346 (L): HA 4.243 4.243 4.909 -0.666 RESID 346 (L): C 177.747 177.747 175.723 2.024 RESID 346 (L): CA 55.500 55.500 54.438 1.062 RESID 346 (L): CB 42.252 42.252 42.288 -0.036 RESID 346 (L): H 8.127 8.127 8.458 -0.331 RESID 347 (Q): N 121.452 121.452 120.991 0.461 RESID 347 (Q): HA 4.286 4.286 4.744 -0.458 RESID 347 (Q): C 175.833 175.833 173.828 2.005 RESID 347 (Q): CA 55.988 55.988 55.105 0.883 RESID 347 (Q): CB 29.375 29.375 30.458 -1.083 RESID 347 (Q): H 8.270 8.270 8.391 -0.121 RESID 348 (A): N 124.466 124.466 122.447 2.019 RESID 348 (A): HA 4.321 4.321 4.689 -0.368 RESID 348 (A): C 177.929 177.929 176.205 1.724 RESID 348 (A): CA 52.703 52.703 51.587 1.116 RESID 348 (A): CB 19.002 19.002 20.413 -1.411 RESID 348 (A): H 8.227 8.227 8.683 -0.456 RESID 349 (G): N 108.193 108.193 109.866 -1.673 RESID 349 (G): C 174.269 174.269 174.784 -0.515 RESID 349 (G): CA 45.227 45.227 44.803 0.424 RESID 349 (G): H 8.298 8.298 8.384 -0.086 RESID 350 (G): N 108.073 108.073 109.830 -1.757 RESID 350 (G): C 172.979 172.979 173.721 -0.742 RESID 350 (G): CA 44.935 44.935 43.964 0.971 RESID 350 (G): H 8.156 8.156 7.811 0.345 RESID 351 (V): N 119.058 119.058 119.834 -0.776 RESID 351 (V): HA 4.416 4.416 4.357 0.059 RESID 351 (V): C 173.412 173.412 174.800 -1.388 RESID 351 (V): CA 60.663 60.663 61.588 -0.925 RESID 351 (V): CB 34.866 34.866 33.840 1.026 RESID 351 (V): H 8.541 8.541 8.005 0.536 RESID 352 (L): N 125.800 125.800 121.326 4.474 RESID 352 (L): HA 4.765 4.765 4.690 0.075 RESID 352 (L): C 176.218 176.218 176.347 -0.129 RESID 352 (L): CA 53.341 53.341 53.096 0.244 RESID 352 (L): CB 42.706 42.706 43.884 -1.178 RESID 352 (L): H 8.151 8.151 8.414 -0.263 RESID 353 (C): N 126.825 126.825 124.436 2.389 RESID 353 (C): HA 4.107 4.107 4.159 -0.052 RESID 353 (C): C 176.655 176.655 173.780 2.875 RESID 353 (C): CA 57.731 57.731 57.279 0.452 RESID 353 (C): CB 31.865 31.865 27.797 4.068 RESID 353 (C): H 8.794 8.794 8.638 0.156 RESID 354 (P): HA 4.420 4.420 4.230 0.190 RESID 354 (P): C 177.512 177.512 176.182 1.330 RESID 354 (P): CA 62.992 62.992 63.352 -0.360 RESID 354 (P): CB 32.567 32.567 31.790 0.777 RESID 355 (Q): N 126.800 126.800 118.519 8.281 RESID 355 (Q): HA 4.275 4.275 4.302 -0.027 RESID 355 (Q): C 175.516 175.516 176.678 -1.162 RESID 355 (Q): CA 54.793 54.793 53.723 1.070 RESID 355 (Q): CB 28.547 28.547 27.804 0.743 RESID 355 (Q): H 9.033 9.033 7.232 1.801 RESID 357 (G): C 173.229 173.229 174.582 -1.353 RESID 357 (G): CA 45.254 45.254 44.387 0.867 RESID 358 (C): N 123.500 123.500 120.360 3.140 RESID 358 (C): HA 4.533 4.533 4.410 0.123 RESID 358 (C): C 176.157 176.157 175.775 0.382 RESID 358 (C): CA 60.268 60.268 59.648 0.620 RESID 358 (C): CB 29.375 29.375 28.678 0.697 RESID 358 (C): H 7.720 7.720 7.316 0.404 RESID 359 (G): N 104.400 104.400 109.913 -5.513 RESID 359 (G): C 174.080 174.080 174.844 -0.764 RESID 359 (G): CA 46.064 46.064 46.101 -0.037 RESID 359 (G): H 7.756 7.756 8.366 -0.610 RESID 360 (M): N 121.300 121.300 120.651 0.649 RESID 360 (M): HA 4.343 4.343 4.330 0.013 RESID 360 (M): C 175.641 175.641 176.910 -1.269 RESID 360 (M): CA 55.923 55.923 57.028 -1.105 RESID 360 (M): CB 33.091 33.091 34.186 -1.095 RESID 360 (M): H 8.229 8.229 7.627 0.602 RESID 361 (G): N 109.000 109.000 106.090 2.910 RESID 361 (G): C 173.774 173.774 172.770 1.004 RESID 361 (G): CA 45.838 45.838 44.526 1.312 RESID 361 (G): H 8.347 8.347 8.060 0.287 RESID 362 (L): N 126.725 126.725 123.873 2.852 RESID 362 (L): HA 4.675 4.675 4.928 -0.253 RESID 362 (L): C 175.865 175.865 175.421 0.444 RESID 362 (L): CA 54.190 54.190 53.174 1.016 RESID 362 (L): CB 44.050 44.050 44.966 -0.916 RESID 362 (L): H 8.935 8.935 8.961 -0.026 RESID 363 (L): N 123.742 123.742 124.505 -0.763 RESID 363 (L): HA 4.677 4.677 4.687 -0.010 RESID 363 (L): C 176.162 176.162 175.411 0.751 RESID 363 (L): CA 54.342 54.342 54.184 0.157 RESID 363 (L): CB 42.210 42.210 43.355 -1.145 RESID 363 (L): H 8.481 8.481 8.612 -0.131 RESID 364 (V): N 120.980 120.980 126.661 -5.681 RESID 364 (V): HA 4.397 4.397 4.241 0.156 RESID 364 (V): C 175.592 175.592 175.251 0.341 RESID 364 (V): CA 60.460 60.460 61.311 -0.851 RESID 364 (V): CB 34.125 34.125 33.127 0.998 RESID 364 (V): H 8.155 8.155 8.390 -0.235 RESID 365 (E): N 126.950 126.950 128.431 -1.481 RESID 365 (E): HA 4.610 4.610 4.520 0.090 RESID 365 (E): C 175.427 175.427 175.976 -0.549 RESID 365 (E): CA 54.551 54.551 54.228 0.323 RESID 365 (E): CB 29.780 29.780 29.604 0.176 RESID 365 (E): H 8.900 8.900 8.550 0.350 RESID 366 (P): HA 4.262 4.262 4.128 0.134 RESID 366 (P): C 177.013 177.013 177.312 -0.299 RESID 366 (P): CA 64.463 64.463 65.493 -1.030 RESID 366 (P): CB 32.048 32.048 31.965 0.083 RESID 367 (D): N 115.459 115.459 113.439 2.020 RESID 367 (D): HA 4.495 4.495 4.520 -0.025 RESID 367 (D): C 175.123 175.123 175.760 -0.637 RESID 367 (D): CA 54.503 54.503 54.218 0.285 RESID 367 (D): CB 40.123 40.123 40.260 -0.137 RESID 367 (D): H 8.439 8.439 8.503 -0.064 RESID 368 (C): N 118.700 118.700 118.787 -0.087 RESID 368 (C): HA 4.570 4.570 4.552 0.018 RESID 368 (C): C 173.806 173.806 173.375 0.431 RESID 368 (C): CA 58.581 58.581 58.102 0.479 RESID 368 (C): CB 28.450 28.450 30.396 -1.946 RESID 368 (C): H 7.515 7.515 7.823 -0.308 RESID 369 (R): HA 4.265 4.265 4.466 -0.201 RESID 369 (R): C 174.908 174.908 175.330 -0.422 RESID 369 (R): CA 57.669 57.669 55.046 2.623 RESID 369 (R): CB 32.274 32.274 31.080 1.194 RESID 370 (K): N 121.022 121.022 123.067 -2.045 RESID 370 (K): HA 4.170 4.170 4.271 -0.101 RESID 370 (K): C 174.868 174.868 175.665 -0.797 RESID 370 (K): CA 56.554 56.554 56.021 0.533 RESID 370 (K): CB 33.140 33.140 31.582 1.558 RESID 370 (K): H 7.740 7.740 7.568 0.172 RESID 371 (V): N 128.362 128.362 125.525 2.837 RESID 371 (V): HA 4.133 4.133 4.347 -0.214 RESID 371 (V): C 173.402 173.402 174.252 -0.850 RESID 371 (V): CA 60.777 60.777 60.465 0.312 RESID 371 (V): CB 33.000 33.000 31.556 1.444 RESID 371 (V): H 8.647 8.647 7.905 0.742 RESID 372 (T): N 119.667 119.667 120.090 -0.423 RESID 372 (T): HA 5.032 5.032 4.790 0.242 RESID 372 (T): C 174.339 174.339 174.120 0.219 RESID 372 (T): CA 60.881 60.881 61.894 -1.013 RESID 372 (T): CB 70.471 70.471 71.825 -1.354 RESID 372 (T): H 8.087 8.087 8.286 -0.199 RESID 373 (C): N 132.554 132.554 127.076 5.478 RESID 373 (C): HA 4.802 4.802 4.555 0.247 RESID 373 (C): C 176.791 176.791 176.188 0.603 RESID 373 (C): CA 58.504 58.504 59.417 -0.913 RESID 373 (C): CB 28.311 28.311 24.804 3.507 RESID 373 (C): H 9.322 9.322 9.625 -0.303 RESID 374 (Q): N 125.890 125.890 124.570 1.320 RESID 374 (Q): HA 4.000 4.000 4.232 -0.232 RESID 374 (Q): C 176.827 176.827 176.537 0.290 RESID 374 (Q): CA 58.300 58.300 57.962 0.338 RESID 374 (Q): CB 29.664 29.664 28.815 0.849 RESID 374 (Q): H 7.856 7.856 8.680 -0.824 RESID 375 (N): N 115.342 115.342 115.205 0.137 RESID 375 (N): HA 4.887 4.887 4.889 -0.002 RESID 375 (N): C 174.049 174.049 174.497 -0.448 RESID 375 (N): CA 53.047 53.047 53.007 0.040 RESID 375 (N): CB 38.916 38.916 39.080 -0.163 RESID 375 (N): H 8.913 8.913 8.308 0.605 RESID 376 (G): N 109.098 109.098 108.393 0.705 RESID 376 (G): C 174.110 174.110 172.863 1.247 RESID 376 (G): CA 46.386 46.386 45.861 0.526 RESID 376 (G): H 7.162 7.162 7.741 -0.579 RESID 377 (C): N 132.546 132.546 122.142 10.404 RESID 377 (C): HA 4.764 4.764 4.807 -0.043 RESID 377 (C): C 177.355 177.355 175.946 1.409 RESID 377 (C): CA 59.988 59.988 56.547 3.441 RESID 377 (C): CB 32.365 32.365 25.497 6.867 RESID 377 (C): H 9.800 9.800 8.291 1.509 RESID 378 (G): N 113.851 113.851 111.891 1.960 RESID 378 (G): C 173.404 173.404 173.084 0.320 RESID 378 (G): CA 45.863 45.863 45.737 0.126 RESID 378 (G): H 8.820 8.820 8.449 0.371 RESID 379 (Y): N 125.532 125.532 126.796 -1.264 RESID 379 (Y): HA 4.478 4.478 4.777 -0.299 RESID 379 (Y): C 173.661 173.661 174.253 -0.592 RESID 379 (Y): CA 59.180 59.180 55.908 3.272 RESID 379 (Y): CB 40.108 40.108 42.212 -2.104 RESID 379 (Y): H 9.054 9.054 8.137 0.917 RESID 380 (V): N 124.461 124.461 123.088 1.373 RESID 380 (V): HA 4.818 4.818 4.189 0.629 RESID 380 (V): C 175.876 175.876 174.557 1.319 RESID 380 (V): CA 60.797 60.797 61.722 -0.925 RESID 380 (V): CB 32.610 32.610 31.557 1.053 RESID 380 (V): H 7.238 7.238 7.723 -0.485 RESID 381 (F): N 124.588 124.588 123.950 0.638 RESID 381 (F): HA 5.273 5.273 5.112 0.161 RESID 381 (F): C 173.242 173.242 173.136 0.106 RESID 381 (F): CA 55.210 55.210 55.895 -0.685 RESID 381 (F): CB 42.090 42.090 39.946 2.144 RESID 381 (F): H 9.424 9.424 7.876 1.548 RESID 382 (C): N 120.221 120.221 119.720 0.501 RESID 382 (C): HA 4.902 4.902 4.779 0.123 RESID 382 (C): C 177.165 177.165 175.680 1.485 RESID 382 (C): CA 57.691 57.691 56.746 0.945 RESID 382 (C): CB 32.475 32.475 30.866 1.609 RESID 382 (C): H 8.673 8.673 8.313 0.360 RESID 383 (R): N 129.347 129.347 119.775 9.572 RESID 383 (R): HA 4.021 4.021 4.249 -0.228 RESID 383 (R): C 175.012 175.012 176.962 -1.950 RESID 383 (R): CA 58.686 58.686 58.522 0.165 RESID 383 (R): CB 30.900 30.900 30.318 0.582 RESID 383 (R): H 9.534 9.534 8.622 0.912 RESID 384 (N): N 117.772 117.772 116.911 0.861 RESID 384 (N): HA 4.708 4.708 4.862 -0.154 RESID 384 (N): C 175.656 175.656 174.627 1.029 RESID 384 (N): CA 55.778 55.778 53.610 2.168 RESID 384 (N): CB 39.475 39.475 39.793 -0.318 RESID 384 (N): H 8.840 8.840 8.371 0.469 RESID 385 (C): N 115.876 115.876 113.624 2.252 RESID 385 (C): HA 5.028 5.028 4.901 0.127 RESID 385 (C): C 175.703 175.703 173.447 2.256 RESID 385 (C): CA 58.112 58.112 56.899 1.213 RESID 385 (C): CB 32.359 32.359 30.683 1.676 RESID 385 (C): H 7.868 7.868 7.643 0.225 RESID 386 (L): N 120.082 120.082 120.448 -0.366 RESID 386 (L): HA 4.313 4.313 4.865 -0.552 RESID 386 (L): C 175.722 175.722 177.013 -1.291 RESID 386 (L): CA 57.009 57.009 54.729 2.280 RESID 386 (L): CB 38.412 38.412 41.338 -2.926 RESID 386 (L): H 8.514 8.514 8.568 -0.054 RESID 387 (Q): N 117.579 117.579 119.487 -1.908 RESID 387 (Q): HA 4.776 4.776 4.368 0.408 RESID 387 (Q): C 175.299 175.299 176.458 -1.159 RESID 387 (Q): CA 54.017 54.017 56.049 -2.032 RESID 387 (Q): CB 30.307 30.307 28.791 1.516 RESID 387 (Q): H 8.248 8.248 7.973 0.275 RESID 388 (G): N 106.107 106.107 106.815 -0.708 RESID 388 (G): C 173.693 173.693 174.284 -0.591 RESID 388 (G): CA 46.180 46.180 45.042 1.138 RESID 388 (G): H 8.695 8.695 8.293 0.402 RESID 389 (Y): N 122.514 122.514 117.408 5.106 RESID 389 (Y): HA 3.658 3.658 4.056 -0.398 RESID 389 (Y): C 172.860 172.860 174.015 -1.155 RESID 389 (Y): CA 62.987 62.987 59.193 3.794 RESID 389 (Y): CB 38.052 38.052 38.110 -0.058 RESID 389 (Y): H 7.923 7.923 8.123 -0.200 RESID 390 (H): N 120.080 120.080 124.231 -4.151 RESID 390 (H): HA 4.708 4.708 4.752 -0.044 RESID 390 (H): C 173.235 173.235 173.063 0.172 RESID 390 (H): CA 51.431 51.431 54.049 -2.618 RESID 390 (H): CB 31.900 31.900 31.439 0.461 RESID 390 (H): H 5.291 5.291 7.525 -2.234 RESID 391 (I): N 117.810 117.810 121.319 -3.509 RESID 391 (I): HA 4.116 4.116 4.149 -0.033 RESID 391 (I): C 178.208 178.208 176.506 1.702 RESID 391 (I): CA 60.877 60.877 60.903 -0.026 RESID 391 (I): CB 39.034 39.034 38.285 0.749 RESID 391 (I): H 8.418 8.418 8.450 -0.032 RESID 392 (G): N 112.387 112.387 114.456 -2.069 RESID 392 (G): C 173.565 173.565 174.023 -0.458 RESID 392 (G): CA 45.258 45.258 44.565 0.693 RESID 392 (G): H 8.654 8.654 8.310 0.344 RESID 393 (E): N 119.098 119.098 119.846 -0.748 RESID 393 (E): HA 4.289 4.289 4.594 -0.305 RESID 393 (E): C 176.899 176.899 175.951 0.948 RESID 393 (E): CA 56.433 56.433 55.347 1.086 RESID 393 (E): CB 30.470 30.470 31.200 -0.730 RESID 393 (E): H 8.391 8.391 8.343 0.048 RESID 394 (C): N 122.845 122.845 117.591 5.254 RESID 394 (C): HA 3.766 3.766 4.503 -0.737 RESID 394 (C): C 175.461 175.461 174.517 0.944 RESID 394 (C): CA 59.835 59.835 59.061 0.774 RESID 394 (C): CB 30.761 30.761 27.720 3.041 RESID 394 (C): H 8.474 8.474 8.360 0.114 RESID 395 (L): N 124.403 124.403 123.134 1.269 RESID 395 (L): HA 4.504 4.504 4.654 -0.150 RESID 395 (L): C 175.259 175.259 176.011 -0.752 RESID 395 (L): CA 52.835 52.835 53.531 -0.696 RESID 395 (L): CB 41.436 41.436 40.427 1.009 RESID 395 (L): H 8.418 8.418 7.941 0.477 RESID 396 (P): HA 4.370 4.370 4.738 -0.368 RESID 396 (P): C 177.006 177.006 176.767 0.239 RESID 396 (P): CA 63.096 63.096 62.647 0.449 RESID 396 (P): CB 32.072 32.072 33.501 -1.429 RESID 397 (E): N 121.574 121.574 119.558 2.016 RESID 397 (E): HA 4.225 4.225 4.320 -0.095 RESID 397 (E): C 177.202 177.202 176.916 0.286 RESID 397 (E): CA 57.034 57.034 56.447 0.587 RESID 397 (E): CB 30.263 30.263 29.979 0.284 RESID 397 (E): H 8.568 8.568 8.595 -0.027 RESID 398 (G): N 110.495 110.495 111.436 -0.941 RESID 398 (G): C 174.579 174.579 173.743 0.836 RESID 398 (G): CA 45.462 45.462 45.012 0.450 RESID 398 (G): H 8.515 8.515 8.198 0.317 RESID 399 (T): N 113.234 113.234 116.274 -3.040 RESID 399 (T): HA 4.398 4.398 4.499 -0.101 RESID 399 (T): C 175.333 175.333 174.415 0.918 RESID 399 (T): CA 62.233 62.233 62.348 -0.115 RESID 399 (T): CB 69.833 69.833 69.489 0.344 RESID 399 (T): H 8.090 8.090 8.026 0.064 RESID 400 (G): N 111.479 111.479 112.648 -1.169 RESID 400 (G): C 174.048 174.048 173.458 0.590 RESID 400 (G): CA 45.439 45.439 45.178 0.261 RESID 400 (G): H 8.524 8.524 8.448 0.076 RESID 401 (A): N 123.919 123.919 127.387 -3.468 RESID 401 (A): HA 4.251 4.251 4.499 -0.248 RESID 401 (A): C 177.942 177.942 177.118 0.824 RESID 401 (A): CA 52.730 52.730 52.464 0.266 RESID 401 (A): CB 19.142 19.142 19.436 -0.294 RESID 401 (A): H 8.179 8.179 8.479 -0.300 RESID 402 (S): N 114.904 114.904 114.438 0.466 RESID 402 (S): HA 4.448 4.448 4.257 0.191 RESID 402 (S): C 174.426 174.426 173.480 0.946 RESID 402 (S): CA 58.289 58.289 58.361 -0.072 RESID 402 (S): CB 63.772 63.772 62.461 1.311 RESID 402 (S): H 8.305 8.305 8.131 0.174 RESID 403 (A): N 125.965 125.965 126.178 -0.213 RESID 403 (A): HA 4.399 4.399 4.553 -0.154 RESID 403 (A): C 177.984 177.984 176.215 1.769 RESID 403 (A): CA 52.655 52.655 52.329 0.326 RESID 403 (A): CB 19.138 19.138 20.311 -1.173 RESID 403 (A): H 8.345 8.345 8.032 0.313 RESID 404 (T): N 112.790 112.790 115.923 -3.133 RESID 404 (T): C 174.420 174.420 173.113 1.307 RESID 404 (T): CA 61.988 61.988 62.391 -0.403 RESID 404 (T): CB 69.688 69.688 69.562 0.126 RESID 404 (T): H 8.118 8.118 8.174 -0.056 RESID 405 (N): N 121.050 121.050 121.543 -0.493 RESID 405 (N): H 8.396 8.396 8.783 -0.387 RESID 407 (C): HA 4.578 4.578 4.290 0.288 RESID 407 (C): C 174.489 174.489 173.532 0.957 RESID 407 (C): CA 58.713 58.713 59.663 -0.949 RESID 407 (C): CB 28.102 28.102 27.235 0.867 RESID 408 (E): N 123.021 123.021 124.884 -1.863 RESID 408 (E): C 175.954 175.954 174.739 1.215 RESID 408 (E): CA 56.802 56.802 55.889 0.913 RESID 408 (E): CB 30.328 30.328 31.080 -0.752 RESID 408 (E): H 8.415 8.415 8.255 0.160 RESID 409 (Y): N 121.015 121.015 122.136 -1.121 RESID 409 (Y): HA 4.654 4.654 4.636 0.018 RESID 409 (Y): C 175.613 175.613 174.114 1.499 RESID 409 (Y): CA 57.669 57.669 58.761 -1.092 RESID 409 (Y): CB 38.825 38.825 39.810 -0.985 RESID 409 (Y): H 8.135 8.135 8.444 -0.309 RESID 410 (T): N 116.975 116.975 120.379 -3.404 RESID 410 (T): HA 4.306 4.306 4.511 -0.205 RESID 410 (T): C 173.846 173.846 172.214 1.632 RESID 410 (T): CA 61.730 61.730 60.617 1.113 RESID 410 (T): CB 69.914 69.914 69.750 0.164 RESID 410 (T): H 8.060 8.060 7.763 0.297 RESID 411 (V): N 122.900 122.900 120.131 2.769 RESID 411 (V): HA 4.053 4.053 4.322 -0.269 RESID 411 (V): C 175.275 175.275 174.678 0.597 RESID 411 (V): CA 61.853 61.853 60.983 0.870 RESID 411 (V): CB 32.976 32.976 33.515 -0.539 RESID 411 (V): H 8.089 8.089 8.074 0.015 RESID 412 (D): N 125.924 125.924 124.061 1.863 RESID 412 (D): HA 4.850 4.850 4.899 -0.049 RESID 412 (D): CA 51.578 51.578 52.409 -0.831 RESID 412 (D): CB 41.538 41.538 41.197 0.341 RESID 412 (D): H 8.397 8.397 8.104 0.293 RESID 413 (P): HA 4.386 4.386 4.799 -0.413 RESID 413 (P): C 177.352 177.352 175.563 1.789 RESID 413 (P): CA 63.910 63.910 62.340 1.571 RESID 413 (P): CB 32.268 32.268 32.959 -0.691 RESID 414 (N): N 117.035 117.035 118.553 -1.518 RESID 414 (N): HA 4.677 4.677 4.793 -0.116 RESID 414 (N): C 175.532 175.532 173.613 1.919 RESID 414 (N): CA 53.824 53.824 52.635 1.189 RESID 414 (N): CB 38.728 38.728 40.331 -1.603 RESID 414 (N): H 8.496 8.496 8.370 0.126 RESID 415 (R): N 121.000 121.000 121.350 -0.350 RESID 415 (R): HA 4.244 4.244 4.679 -0.435 RESID 415 (R): C 176.243 176.243 174.530 1.713 RESID 415 (R): CA 56.404 56.404 56.683 -0.279 RESID 415 (R): CB 30.637 30.637 31.517 -0.880 RESID 415 (R): H 7.804 7.804 8.648 -0.844 RESID 416 (A): N 124.880 124.880 126.102 -1.222 RESID 416 (A): C 177.831 177.831 175.435 2.396 RESID 416 (A): CA 52.957 52.957 51.975 0.982 RESID 416 (A): CB 19.059 19.059 20.098 -1.039 RESID 416 (A): H 8.189 8.189 8.480 -0.291 RESID 417 (A): N 122.614 122.614 125.355 -2.741 RESID 417 (A): HA 4.247 4.247 5.001 -0.754 RESID 417 (A): C 178.024 178.024 176.144 1.880 RESID 417 (A): CA 52.789 52.789 51.883 0.907 RESID 417 (A): CB 19.042 19.042 20.448 -1.406 RESID 417 (A): H 8.169 8.169 8.874 -0.705 RESID 418 (E): N 119.500 119.500 121.569 -2.069 RESID 418 (E): HA 4.189 4.189 5.147 -0.958 RESID 418 (E): C 176.266 176.266 174.885 1.381 RESID 418 (E): CA 56.576 56.576 55.529 1.047 RESID 418 (E): CB 30.307 30.307 32.108 -1.801 RESID 418 (E): H 8.184 8.184 9.207 -1.023 RESID 419 (A): N 124.643 124.643 125.355 -0.712 RESID 419 (A): HA 4.250 4.250 4.891 -0.641 RESID 419 (A): C 177.488 177.488 175.741 1.747 RESID 419 (A): CA 52.509 52.509 51.195 1.314 RESID 419 (A): CB 19.161 19.161 20.811 -1.650 RESID 419 (A): H 8.135 8.135 8.564 -0.429 RESID 420 (R): N 120.003 120.003 120.923 -0.920 RESID 420 (R): HA 4.293 4.293 4.406 -0.113 RESID 420 (R): C 176.297 176.297 174.140 2.157 RESID 420 (R): CA 55.933 55.933 55.652 0.281 RESID 420 (R): CB 30.850 30.850 32.414 -1.564 RESID 420 (R): H 8.135 8.135 8.027 0.108 RESID 421 (W): N 122.280 122.280 123.072 -0.792 RESID 421 (W): HA 4.663 4.663 4.866 -0.203 RESID 421 (W): C 175.856 175.856 175.851 0.005 RESID 421 (W): CA 57.404 57.404 57.127 0.277 RESID 421 (W): CB 29.437 29.437 30.849 -1.412 RESID 421 (W): H 8.159 8.159 8.429 -0.270 RESID 422 (D): N 121.980 121.980 122.477 -0.497 RESID 422 (D): HA 4.495 4.495 4.811 -0.316 RESID 422 (D): C 176.184 176.184 176.007 0.177 RESID 422 (D): CA 53.899 53.899 54.099 -0.200 RESID 422 (D): CB 40.948 40.948 42.463 -1.515 RESID 422 (D): H 8.135 8.135 8.637 -0.502 RESID 423 (E): N 121.990 121.990 122.171 -0.181 RESID 423 (E): HA 4.090 4.090 4.322 -0.232 RESID 423 (E): C 176.720 176.720 176.368 0.352 RESID 423 (E): CA 57.169 57.169 56.668 0.501 RESID 423 (E): CB 30.156 30.156 29.790 0.366 RESID 423 (E): H 8.153 8.153 8.901 -0.748 RESID 424 (A): N 123.900 123.900 123.797 0.103 RESID 424 (A): HA 4.280 4.280 4.260 0.020 RESID 424 (A): C 178.095 178.095 177.617 0.478 RESID 424 (A): CA 53.017 53.017 52.963 0.054 RESID 424 (A): CB 19.086 19.086 18.705 0.381 RESID 424 (A): H 8.243 8.243 7.863 0.380 RESID 425 (S): N 113.881 113.881 117.278 -3.397 RESID 425 (S): HA 4.387 4.387 4.579 -0.192 RESID 425 (S): C 174.338 174.338 172.264 2.074 RESID 425 (S): CA 58.546 58.546 57.945 0.601 RESID 425 (S): CB 63.784 63.784 64.357 -0.573 RESID 425 (S): H 8.063 8.063 8.692 -0.629 RESID 426 (N): N 121.032 121.032 123.737 -2.705 RESID 426 (N): HA 4.706 4.706 4.939 -0.233 RESID 426 (N): C 175.046 175.046 173.212 1.834 RESID 426 (N): CA 53.445 53.445 52.935 0.510 RESID 426 (N): CB 38.847 38.847 40.093 -1.246 RESID 426 (N): H 8.391 8.391 8.590 -0.199 RESID 427 (V): N 119.463 119.463 123.216 -3.753 RESID 427 (V): HA 4.193 4.193 4.296 -0.103 RESID 427 (V): C 176.213 176.213 175.182 1.031 RESID 427 (V): CA 62.449 62.449 62.000 0.449 RESID 427 (V): CB 32.865 32.865 33.127 -0.262 RESID 427 (V): H 7.954 7.954 8.362 -0.408 RESID 428 (T): N 118.226 118.226 122.053 -3.827 RESID 428 (T): HA 4.353 4.353 4.675 -0.322 RESID 428 (T): C 174.361 174.361 173.297 1.064 RESID 428 (T): CA 62.065 62.065 62.212 -0.147 RESID 428 (T): CB 69.729 69.729 69.877 -0.149 RESID 428 (T): H 8.225 8.225 8.405 -0.180 RESID 429 (I): N 123.910 123.910 121.422 2.488 RESID 429 (I): HA 4.188 4.188 4.445 -0.257 RESID 429 (I): C 175.774 175.774 174.588 1.186 RESID 429 (I): CA 60.819 60.819 59.440 1.379 RESID 429 (I): CB 38.719 38.719 39.389 -0.669 RESID 429 (I): H 8.148 8.148 8.102 0.046 RESID 430 (K): N 126.453 126.453 123.289 3.164 RESID 430 (K): HA 4.434 4.434 4.577 -0.143 RESID 430 (K): C 176.241 176.241 176.102 0.139 RESID 430 (K): CA 55.937 55.937 55.233 0.704 RESID 430 (K): CB 33.164 33.164 33.290 -0.126 RESID 430 (K): H 8.406 8.406 8.410 -0.004 RESID 431 (V): N 122.496 122.496 127.078 -4.582 RESID 431 (V): HA 4.280 4.280 4.003 0.277 RESID 431 (V): CA 62.303 62.303 63.546 -1.243 RESID 431 (V): CB 33.132 33.132 32.240 0.892 RESID 431 (V): H 8.312 8.312 8.784 -0.472 RESID 432 (S): HA 4.486 4.486 4.751 -0.265 RESID 432 (S): C 173.834 173.834 173.119 0.715 RESID 432 (S): CA 58.650 58.650 58.245 0.406 RESID 432 (S): CB 64.152 64.152 64.013 0.139 RESID 433 (T): N 114.706 114.706 112.625 2.081 RESID 433 (T): HA 5.446 5.446 4.873 0.573 RESID 433 (T): C 173.979 173.979 174.647 -0.668 RESID 433 (T): CA 60.412 60.412 60.397 0.015 RESID 433 (T): CB 71.896 71.896 69.881 2.015 RESID 433 (T): H 7.833 7.833 7.505 0.328 RESID 434 (K): N 122.492 122.492 126.342 -3.850 RESID 434 (K): HA 4.709 4.709 4.863 -0.154 RESID 434 (K): C 173.589 173.589 174.584 -0.995 RESID 434 (K): CA 54.375 54.375 53.213 1.162 RESID 434 (K): CB 36.925 36.925 32.983 3.942 RESID 434 (K): H 8.937 8.937 8.489 0.448 RESID 435 (P): HA 4.267 4.267 4.841 -0.574 RESID 435 (P): C 175.238 175.238 176.580 -1.342 RESID 435 (P): CA 60.923 60.923 62.003 -1.080 RESID 435 (P): CB 31.086 31.086 31.724 -0.638 RESID 436 (C): N 125.422 125.422 126.007 -0.585 RESID 436 (C): HA 3.430 3.430 4.430 -1.000 RESID 436 (C): C 176.770 176.770 175.818 0.952 RESID 436 (C): CA 57.016 57.016 56.993 0.023 RESID 436 (C): CB 31.698 31.698 28.164 3.534 RESID 436 (C): H 7.768 7.768 8.674 -0.906 RESID 437 (P): HA 3.858 3.858 4.133 -0.275 RESID 437 (P): C 173.608 173.608 176.604 -2.996 RESID 437 (P): CA 64.213 64.213 64.377 -0.164 RESID 437 (P): CB 32.449 32.449 31.572 0.877 RESID 438 (K): N 118.600 118.600 117.721 0.879 RESID 438 (K): HA 3.970 3.970 4.148 -0.178 RESID 438 (K): C 176.887 176.887 177.944 -1.057 RESID 438 (K): CA 57.687 57.687 58.113 -0.426 RESID 438 (K): CB 33.124 33.124 33.236 -0.112 RESID 438 (K): H 8.390 8.390 7.640 0.750 RESID 439 (C): N 118.950 118.950 114.815 4.135 RESID 439 (C): HA 4.746 4.746 4.686 0.060 RESID 439 (C): C 176.650 176.650 174.937 1.713 RESID 439 (C): CA 59.348 59.348 57.959 1.389 RESID 439 (C): CB 31.196 31.196 28.314 2.882 RESID 439 (C): H 8.357 8.357 7.762 0.595 RESID 440 (R): N 117.200 117.200 117.892 -0.692 RESID 440 (R): HA 3.968 3.968 4.188 -0.220 RESID 440 (R): C 175.253 175.253 175.883 -0.630 RESID 440 (R): CA 56.900 56.900 56.838 0.062 RESID 440 (R): CB 26.041 26.041 26.720 -0.679 RESID 440 (R): H 8.065 8.065 8.129 -0.064 RESID 441 (T): N 122.400 122.400 111.460 10.940 RESID 441 (T): HA 4.371 4.371 4.680 -0.309 RESID 441 (T): C 173.702 173.702 173.206 0.496 RESID 441 (T): CA 63.194 63.194 59.090 4.104 RESID 441 (T): CB 68.933 68.933 69.762 -0.829 RESID 441 (T): H 8.643 8.643 7.522 1.121 RESID 442 (P): HA 4.147 4.147 4.642 -0.495 RESID 442 (P): C 176.215 176.215 176.342 -0.127 RESID 442 (P): CA 64.197 64.197 62.781 1.416 RESID 442 (P): CB 32.044 32.044 31.167 0.877 RESID 443 (T): N 122.932 122.932 122.429 0.503 RESID 443 (T): HA 4.665 4.665 4.538 0.127 RESID 443 (T): C 172.133 172.133 173.719 -1.586 RESID 443 (T): CA 62.566 62.566 62.263 0.303 RESID 443 (T): CB 71.562 71.562 69.546 2.016 RESID 443 (T): H 9.116 9.116 9.083 0.033 RESID 444 (E): N 126.390 126.390 126.339 0.051 RESID 444 (E): HA 4.942 4.942 4.680 0.262 RESID 444 (E): C 175.292 175.292 176.133 -0.841 RESID 444 (E): CA 55.049 55.049 54.497 0.552 RESID 444 (E): CB 31.861 31.861 32.175 -0.314 RESID 444 (E): H 8.720 8.720 8.608 0.112 RESID 445 (R): N 123.505 123.505 126.411 -2.906 RESID 445 (R): HA 3.711 3.711 4.281 -0.570 RESID 445 (R): C 175.289 175.289 175.005 0.284 RESID 445 (R): CA 55.856 55.856 55.928 -0.072 RESID 445 (R): CB 30.675 30.675 29.425 1.250 RESID 445 (R): H 8.157 8.157 8.554 -0.397 RESID 446 (D): N 126.800 126.800 125.299 1.501 RESID 446 (D): HA 4.641 4.641 4.646 -0.005 RESID 446 (D): C 176.020 176.020 176.514 -0.494 RESID 446 (D): CA 52.952 52.952 54.420 -1.468 RESID 446 (D): CB 41.400 41.400 42.225 -0.825 RESID 446 (D): H 8.476 8.476 8.008 0.468 RESID 447 (G): N 111.262 111.262 111.987 -0.725 RESID 447 (G): C 174.073 174.073 173.262 0.811 RESID 447 (G): CA 45.832 45.832 45.306 0.526 RESID 447 (G): H 8.056 8.056 8.647 -0.591 RESID 448 (G): N 108.655 108.655 106.591 2.064 RESID 448 (G): C 174.020 174.020 173.922 0.098 RESID 448 (G): CA 45.267 45.267 44.018 1.249 RESID 448 (G): H 8.380 8.380 7.545 0.835 RESID 449 (C): N 120.628 120.628 121.750 -1.122 RESID 449 (C): HA 3.997 3.997 4.215 -0.218 RESID 449 (C): C 174.855 174.855 175.625 -0.770 RESID 449 (C): CA 59.291 59.291 60.427 -1.136 RESID 449 (C): CB 28.000 28.000 27.865 0.135 RESID 449 (C): H 7.832 7.832 8.838 -1.006 RESID 450 (M): N 123.947 123.947 115.059 8.888 RESID 450 (M): HA 4.551 4.551 4.442 0.109 RESID 450 (M): C 174.658 174.658 175.064 -0.406 RESID 450 (M): CA 54.970 54.970 55.039 -0.069 RESID 450 (M): CB 34.100 34.100 32.359 1.741 RESID 450 (M): H 8.916 8.916 7.986 0.930 RESID 451 (H): N 120.490 120.490 119.968 0.522 RESID 451 (H): HA 3.679 3.679 4.802 -1.123 RESID 451 (H): C 172.443 172.443 174.462 -2.019 RESID 451 (H): CA 53.812 53.812 54.859 -1.047 RESID 451 (H): CB 28.900 28.900 30.423 -1.523 RESID 451 (H): H 7.557 7.557 7.875 -0.318 RESID 452 (M): N 128.800 128.800 127.320 1.480 RESID 452 (M): HA 4.320 4.320 4.326 -0.006 RESID 452 (M): C 175.479 175.479 174.035 1.444 RESID 452 (M): CA 52.589 52.589 52.959 -0.370 RESID 452 (M): CB 28.074 28.074 30.267 -2.193 RESID 452 (M): H 9.087 9.087 8.236 0.851 RESID 453 (V): N 122.200 122.200 124.015 -1.815 RESID 453 (V): HA 4.794 4.794 3.970 0.824 RESID 453 (V): C 175.476 175.476 174.728 0.748 RESID 453 (V): CA 61.380 61.380 61.464 -0.084 RESID 453 (V): CB 33.089 33.089 31.590 1.499 RESID 453 (V): H 8.016 8.016 7.960 0.056 RESID 454 (C): N 130.353 130.353 129.254 1.099 RESID 454 (C): HA 4.595 4.595 4.685 -0.090 RESID 454 (C): C 177.833 177.833 174.671 3.162 RESID 454 (C): CA 61.571 61.571 58.349 3.222 RESID 454 (C): CB 32.045 32.045 26.625 5.420 RESID 454 (C): H 8.989 8.989 8.593 0.396 RESID 455 (T): N 119.000 119.000 122.587 -3.587 RESID 455 (T): HA 4.393 4.393 4.368 0.025 RESID 455 (T): C 175.264 175.264 173.546 1.718 RESID 455 (T): CA 61.644 61.644 62.401 -0.757 RESID 455 (T): CB 69.400 69.400 68.721 0.679 RESID 455 (T): H 8.533 8.533 8.362 0.171 RESID 456 (R): N 128.900 128.900 128.213 0.687 RESID 456 (R): HA 4.225 4.225 4.599 -0.374 RESID 456 (R): C 177.782 177.782 176.791 0.991 RESID 456 (R): CA 56.950 56.950 54.302 2.648 RESID 456 (R): CB 30.050 30.050 32.311 -2.261 RESID 456 (R): H 9.036 9.036 7.937 1.099 RESID 457 (A): N 133.152 133.152 127.446 5.706 RESID 457 (A): HA 4.146 4.146 4.123 0.023 RESID 457 (A): C 178.757 178.757 178.061 0.696 RESID 457 (A): CA 53.929 53.929 54.426 -0.497 RESID 457 (A): CB 17.710 17.710 18.575 -0.865 RESID 457 (A): H 9.042 9.042 8.570 0.472 RESID 458 (G): N 111.200 111.200 104.686 6.514 RESID 458 (G): C 173.558 173.558 173.371 0.187 RESID 458 (G): CA 45.436 45.436 44.380 1.056 RESID 458 (G): H 8.830 8.830 8.204 0.626 RESID 459 (C): N 123.040 123.040 119.383 3.657 RESID 459 (C): HA 4.622 4.622 4.900 -0.278 RESID 459 (C): C 176.591 176.591 174.681 1.910 RESID 459 (C): CA 60.499 60.499 58.613 1.886 RESID 459 (C): CB 30.174 30.174 29.446 0.728 RESID 459 (C): H 8.042 8.042 7.835 0.207 RESID 460 (G): N 104.500 104.500 110.623 -6.123 RESID 460 (G): C 173.716 173.716 173.790 -0.074 RESID 460 (G): CA 46.008 46.008 45.403 0.605 RESID 460 (G): H 7.705 7.705 8.225 -0.520 RESID 461 (F): N 124.949 124.949 122.951 1.998 RESID 461 (F): HA 4.580 4.580 4.666 -0.086 RESID 461 (F): C 174.447 174.447 174.082 0.365 RESID 461 (F): CA 59.946 59.946 56.727 3.219 RESID 461 (F): CB 41.300 41.300 40.546 0.754 RESID 461 (F): H 8.947 8.947 7.707 1.240 RESID 462 (E): N 125.272 125.272 127.342 -2.070 RESID 462 (E): HA 5.721 5.721 5.168 0.553 RESID 462 (E): C 176.067 176.067 175.119 0.948 RESID 462 (E): CA 54.624 54.624 54.047 0.577 RESID 462 (E): CB 31.255 31.255 31.827 -0.572 RESID 462 (E): H 7.799 7.799 7.799 -0.000 RESID 463 (W): N 121.524 121.524 117.971 3.553 RESID 463 (W): HA 5.506 5.506 5.395 0.111 RESID 463 (W): C 172.844 172.844 175.167 -2.323 RESID 463 (W): CA 53.771 53.771 54.367 -0.596 RESID 463 (W): CB 31.736 31.736 31.494 0.242 RESID 463 (W): H 9.300 9.300 8.553 0.747 RESID 464 (C): N 120.868 120.868 119.713 1.155 RESID 464 (C): HA 5.416 5.416 4.638 0.778 RESID 464 (C): C 177.213 177.213 176.766 0.447 RESID 464 (C): CA 57.776 57.776 60.778 -3.002 RESID 464 (C): CB 32.930 32.930 27.723 5.207 RESID 464 (C): H 8.752 8.752 8.710 0.042 RESID 465 (W): N 131.209 131.209 126.561 4.648 RESID 465 (W): HA 4.427 4.427 4.306 0.121 RESID 465 (W): C 176.051 176.051 176.069 -0.018 RESID 465 (W): CA 60.763 60.763 60.190 0.573 RESID 465 (W): CB 31.126 31.126 29.471 1.655 RESID 465 (W): H 9.809 9.809 8.245 1.564 RESID 466 (V): N 118.233 118.233 118.721 -0.488 RESID 466 (V): HA 3.624 3.624 3.233 0.391 RESID 466 (V): C 178.943 178.943 176.621 2.322 RESID 466 (V): CA 65.602 65.602 64.665 0.937 RESID 466 (V): CB 33.172 33.172 30.921 2.251 RESID 466 (V): H 8.627 8.627 8.167 0.460 RESID 467 (C): HA 3.431 3.431 4.789 -1.358 RESID 467 (C): CA 56.999 56.999 56.518 0.481 RESID 467 (C): CB 31.870 31.870 30.035 1.835 RESID 467 (C): H 7.820 7.820 7.987 -0.167 RESID 468 (Q): HA 4.036 4.036 4.779 -0.743 RESID 468 (Q): CA 58.051 58.051 55.701 2.350 RESID 468 (Q): CB 26.476 26.476 29.298 -2.822 RESID 469 (T): HA 4.685 4.685 4.661 0.024 RESID 469 (T): C 173.351 173.351 173.166 0.185 RESID 469 (T): CA 59.176 59.176 60.574 -1.397 RESID 469 (T): CB 71.775 71.775 71.825 -0.050 RESID 470 (E): N 120.940 120.940 122.001 -1.061 RESID 470 (E): HA 4.293 4.293 4.459 -0.166 RESID 470 (E): C 175.539 175.539 177.030 -1.491 RESID 470 (E): CA 57.015 57.015 55.657 1.357 RESID 470 (E): CB 29.965 29.965 30.225 -0.260 RESID 470 (E): H 8.912 8.912 8.625 0.287 RESID 471 (W): N 126.998 126.998 120.504 6.494 RESID 471 (W): HA 4.293 4.293 4.549 -0.256 RESID 471 (W): C 175.408 175.408 175.380 0.028 RESID 471 (W): CA 58.220 58.220 55.097 3.123 RESID 471 (W): CB 29.500 29.500 27.316 2.184 RESID 471 (W): H 8.350 8.350 8.499 -0.149 RESID 472 (T): N 117.480 117.480 118.038 -0.558 RESID 472 (T): HA 4.444 4.444 4.582 -0.138 RESID 472 (T): CA 58.930 58.930 59.471 -0.541 RESID 472 (T): H 8.069 8.069 7.883 0.186 RESID 473 (R): HA 3.773 3.773 3.997 -0.224 RESID 473 (R): C 178.053 178.053 177.807 0.246 RESID 473 (R): CA 58.088 58.088 59.558 -1.470 RESID 473 (R): CB 29.426 29.426 30.181 -0.755 RESID 474 (D): N 119.900 119.900 118.085 1.815 RESID 474 (D): HA 4.215 4.215 4.467 -0.252 RESID 474 (D): C 178.197 178.197 176.604 1.593 RESID 474 (D): CA 56.802 56.802 56.327 0.475 RESID 474 (D): CB 40.182 40.182 40.698 -0.516 RESID 474 (D): H 7.718 7.718 8.131 -0.413 RESID 475 (C): N 121.000 121.000 117.656 3.344 RESID 475 (C): HA 3.367 3.367 4.857 -1.490 RESID 475 (C): CA 64.533 64.533 59.327 5.206 RESID 475 (C): CB 29.092 29.092 28.661 0.431 RESID 475 (C): H 6.953 6.953 7.684 -0.731 RESID 476 (M): HA 4.021 4.021 4.194 -0.173 RESID 476 (M): CA 58.010 58.010 57.145 0.865 RESID 476 (M): CB 32.550 32.550 32.671 -0.121 RESID 477 (G): N 111.938 111.938 103.652 8.286 RESID 477 (G): C 174.406 174.406 173.858 0.548 RESID 477 (G): CA 45.616 45.616 44.776 0.840 RESID 477 (G): H 9.155 9.155 7.948 1.207 RESID 478 (A): N 121.900 121.900 124.543 -2.643 RESID 478 (A): HA 4.291 4.291 4.405 -0.114 RESID 478 (A): C 178.196 178.196 177.839 0.357 RESID 478 (A): CA 53.440 53.440 53.662 -0.222 RESID 478 (A): CB 20.390 20.390 19.668 0.722 RESID 478 (A): H 7.347 7.347 8.058 -0.711 RESID 479 (H): N 115.200 115.200 114.447 0.753 RESID 479 (H): HA 4.903 4.903 4.817 0.086 RESID 479 (H): C 173.325 173.325 177.215 -3.890 RESID 479 (H): CA 54.526 54.526 55.819 -1.293 RESID 479 (H): CB 27.600 27.600 30.468 -2.868 RESID 479 (H): H 8.297 8.297 7.820 0.477 RESID 480 (W): N 121.780 121.780 119.973 1.807 RESID 480 (W): HA 4.295 4.295 3.870 0.425 RESID 480 (W): C 175.568 175.568 175.105 0.463 RESID 480 (W): CA 58.358 58.358 58.575 -0.216 RESID 480 (W): CB 29.550 29.550 28.338 1.212 RESID 480 (W): H 8.081 8.081 7.029 1.052 RESID 481 (F): HA 4.845 4.845 4.377 0.468 RESID 481 (F): C 175.126 175.126 175.027 0.099 RESID 481 (F): CA 56.471 56.471 59.634 -3.163 RESID 481 (F): CB 41.006 41.006 39.648 1.358 N HA C CA CB H RESID 344 (Y): -1.182 -0.084 0.430 0.485 -1.027 -0.681 RESID 345 (V): -4.509 -0.428 0.974 1.003 0.548 -0.612 RESID 346 (L): -1.912 -0.666 2.024 1.062 -0.036 -0.331 RESID 347 (Q): 0.461 -0.458 2.005 0.883 -1.083 -0.121 RESID 348 (A): 2.019 -0.368 1.724 1.116 -1.411 -0.456 RESID 349 (G): -1.673 ----- -0.515 0.424 ----- -0.086 RESID 350 (G): -1.757 ----- -0.742 0.971 ----- 0.345 RESID 351 (V): -0.776 0.059 -1.388 -0.925 1.026 0.536 RESID 352 (L): 4.474 0.075 -0.129 0.244 -1.178 -0.263 RESID 353 (C): 2.389 -0.052 2.875 0.452 4.068 0.156 RESID 354 (P): ----- 0.190 1.330 -0.360 0.777 ----- RESID 355 (Q): 8.281 -0.027 -1.162 1.070 0.743 1.801 RESID 357 (G): ----- ----- -1.353 0.867 ----- ----- RESID 358 (C): 3.140 0.123 0.382 0.620 0.697 0.404 RESID 359 (G): -5.513 ----- -0.764 -0.037 ----- -0.610 RESID 360 (M): 0.649 0.013 -1.269 -1.105 -1.095 0.602 RESID 361 (G): 2.910 ----- 1.004 1.312 ----- 0.287 RESID 362 (L): 2.852 -0.253 0.444 1.016 -0.916 -0.026 RESID 363 (L): -0.763 -0.010 0.751 0.157 -1.145 -0.131 RESID 364 (V): -5.681 0.156 0.341 -0.851 0.998 -0.235 RESID 365 (E): -1.481 0.090 -0.549 0.323 0.176 0.350 RESID 366 (P): ----- 0.134 -0.299 -1.030 0.083 ----- RESID 367 (D): 2.020 -0.025 -0.637 0.285 -0.137 -0.064 RESID 368 (C): -0.087 0.018 0.431 0.479 -1.946 -0.308 RESID 369 (R): ----- -0.201 -0.422 2.623 1.194 ----- RESID 370 (K): -2.045 -0.101 -0.797 0.533 1.558 0.172 RESID 371 (V): 2.837 -0.214 -0.850 0.312 1.444 0.742 RESID 372 (T): -0.423 0.242 0.219 -1.013 -1.354 -0.199 RESID 373 (C): 5.478 0.247 0.603 -0.913 3.507 -0.303 RESID 374 (Q): 1.320 -0.232 0.290 0.338 0.849 -0.824 RESID 375 (N): 0.137 -0.002 -0.448 0.040 -0.163 0.605 RESID 376 (G): 0.705 ----- 1.247 0.526 ----- -0.579 RESID 377 (C): 10.404 -0.043 1.409 3.441 6.867 1.509 RESID 378 (G): 1.960 ----- 0.320 0.126 ----- 0.371 RESID 379 (Y): -1.264 -0.299 -0.592 3.272 -2.104 0.917 RESID 380 (V): 1.373 0.629 1.319 -0.925 1.053 -0.485 RESID 381 (F): 0.638 0.161 0.106 -0.685 2.144 1.548 RESID 382 (C): 0.501 0.123 1.485 0.945 1.609 0.360 RESID 383 (R): 9.572 -0.228 -1.950 0.165 0.582 0.912 RESID 384 (N): 0.861 -0.154 1.029 2.168 -0.318 0.469 RESID 385 (C): 2.252 0.127 2.256 1.213 1.676 0.225 RESID 386 (L): -0.366 -0.552 -1.291 2.280 -2.926 -0.054 RESID 387 (Q): -1.908 0.408 -1.159 -2.032 1.516 0.275 RESID 388 (G): -0.708 ----- -0.591 1.138 ----- 0.402 RESID 389 (Y): 5.106 -0.398 -1.155 3.794 -0.058 -0.200 RESID 390 (H): -4.151 -0.044 0.172 -2.618 0.461 -2.234 RESID 391 (I): -3.509 -0.033 1.702 -0.026 0.749 -0.032 RESID 392 (G): -2.069 ----- -0.458 0.693 ----- 0.344 RESID 393 (E): -0.748 -0.305 0.948 1.086 -0.730 0.048 RESID 394 (C): 5.254 -0.737 0.944 0.774 3.041 0.114 RESID 395 (L): 1.269 -0.150 -0.752 -0.696 1.009 0.477 RESID 396 (P): ----- -0.368 0.239 0.449 -1.429 ----- RESID 397 (E): 2.016 -0.095 0.286 0.587 0.284 -0.027 RESID 398 (G): -0.941 ----- 0.836 0.450 ----- 0.317 RESID 399 (T): -3.040 -0.101 0.918 -0.115 0.344 0.064 RESID 400 (G): -1.169 ----- 0.590 0.261 ----- 0.076 RESID 401 (A): -3.468 -0.248 0.824 0.266 -0.294 -0.300 RESID 402 (S): 0.466 0.191 0.946 -0.072 1.311 0.174 RESID 403 (A): -0.213 -0.154 1.769 0.326 -1.173 0.313 RESID 404 (T): -3.133 ----- 1.307 -0.403 0.126 -0.056 RESID 405 (N): -0.493 ----- ----- ----- ----- -0.387 RESID 407 (C): ----- 0.288 0.957 -0.949 0.867 ----- RESID 408 (E): -1.863 ----- 1.215 0.913 -0.752 0.160 RESID 409 (Y): -1.121 0.018 1.499 -1.092 -0.985 -0.309 RESID 410 (T): -3.404 -0.205 1.632 1.113 0.164 0.297 RESID 411 (V): 2.769 -0.269 0.597 0.870 -0.539 0.015 RESID 412 (D): 1.863 -0.049 ----- -0.831 0.341 0.293 RESID 413 (P): ----- -0.413 1.789 1.571 -0.691 ----- RESID 414 (N): -1.518 -0.116 1.919 1.189 -1.603 0.126 RESID 415 (R): -0.350 -0.435 1.713 -0.279 -0.880 -0.844 RESID 416 (A): -1.222 ----- 2.396 0.982 -1.039 -0.291 RESID 417 (A): -2.741 -0.754 1.880 0.907 -1.406 -0.705 RESID 418 (E): -2.069 -0.958 1.381 1.047 -1.801 -1.023 RESID 419 (A): -0.712 -0.641 1.747 1.314 -1.650 -0.429 RESID 420 (R): -0.920 -0.113 2.157 0.281 -1.564 0.108 RESID 421 (W): -0.792 -0.203 0.005 0.277 -1.412 -0.270 RESID 422 (D): -0.497 -0.316 0.177 -0.200 -1.515 -0.502 RESID 423 (E): -0.181 -0.232 0.352 0.501 0.366 -0.748 RESID 424 (A): 0.103 0.020 0.478 0.054 0.381 0.380 RESID 425 (S): -3.397 -0.192 2.074 0.601 -0.573 -0.629 RESID 426 (N): -2.705 -0.233 1.834 0.510 -1.246 -0.199 RESID 427 (V): -3.753 -0.103 1.031 0.449 -0.262 -0.408 RESID 428 (T): -3.827 -0.322 1.064 -0.147 -0.149 -0.180 RESID 429 (I): 2.488 -0.257 1.186 1.379 -0.669 0.046 RESID 430 (K): 3.164 -0.143 0.139 0.704 -0.126 -0.004 RESID 431 (V): -4.582 0.277 ----- -1.243 0.892 -0.472 RESID 432 (S): ----- -0.265 0.715 0.406 0.139 ----- RESID 433 (T): 2.081 0.573 -0.668 0.015 2.015 0.328 RESID 434 (K): -3.850 -0.154 -0.995 1.162 3.942 0.448 RESID 435 (P): ----- -0.574 -1.342 -1.080 -0.638 ----- RESID 436 (C): -0.585 -1.000 0.952 0.023 3.534 -0.906 RESID 437 (P): ----- -0.275 -2.996 -0.164 0.877 ----- RESID 438 (K): 0.879 -0.178 -1.057 -0.426 -0.112 0.750 RESID 439 (C): 4.135 0.060 1.713 1.389 2.882 0.595 RESID 440 (R): -0.692 -0.220 -0.630 0.062 -0.679 -0.064 RESID 441 (T): 10.940 -0.309 0.496 4.104 -0.829 1.121 RESID 442 (P): ----- -0.495 -0.127 1.416 0.877 ----- RESID 443 (T): 0.503 0.127 -1.586 0.303 2.016 0.033 RESID 444 (E): 0.051 0.262 -0.841 0.552 -0.314 0.112 RESID 445 (R): -2.906 -0.570 0.284 -0.072 1.250 -0.397 RESID 446 (D): 1.501 -0.005 -0.494 -1.468 -0.825 0.468 RESID 447 (G): -0.725 ----- 0.811 0.526 ----- -0.591 RESID 448 (G): 2.064 ----- 0.098 1.249 ----- 0.835 RESID 449 (C): -1.122 -0.218 -0.770 -1.136 0.135 -1.006 RESID 450 (M): 8.888 0.109 -0.406 -0.069 1.741 0.930 RESID 451 (H): 0.522 -1.123 -2.019 -1.047 -1.523 -0.318 RESID 452 (M): 1.480 -0.006 1.444 -0.370 -2.193 0.851 RESID 453 (V): -1.815 0.824 0.748 -0.084 1.499 0.056 RESID 454 (C): 1.099 -0.090 3.162 3.222 5.420 0.396 RESID 455 (T): -3.587 0.025 1.718 -0.757 0.679 0.171 RESID 456 (R): 0.687 -0.374 0.991 2.648 -2.261 1.099 RESID 457 (A): 5.706 0.023 0.696 -0.497 -0.865 0.472 RESID 458 (G): 6.514 ----- 0.187 1.056 ----- 0.626 RESID 459 (C): 3.657 -0.278 1.910 1.886 0.728 0.207 RESID 460 (G): -6.123 ----- -0.074 0.605 ----- -0.520 RESID 461 (F): 1.998 -0.086 0.365 3.219 0.754 1.240 RESID 462 (E): -2.070 0.553 0.948 0.577 -0.572 -0.000 RESID 463 (W): 3.553 0.111 -2.323 -0.596 0.242 0.747 RESID 464 (C): 1.155 0.778 0.447 -3.002 5.207 0.042 RESID 465 (W): 4.648 0.121 -0.018 0.573 1.655 1.564 RESID 466 (V): -0.488 0.391 2.322 0.937 2.251 0.460 RESID 467 (C): ----- -1.358 ----- 0.481 1.835 -0.167 RESID 468 (Q): ----- -0.743 ----- 2.350 -2.822 ----- RESID 469 (T): ----- 0.024 0.185 -1.397 -0.050 ----- RESID 470 (E): -1.061 -0.166 -1.491 1.357 -0.260 0.287 RESID 471 (W): 6.494 -0.256 0.028 3.123 2.184 -0.149 RESID 472 (T): -0.558 -0.138 ----- -0.541 ----- 0.186 RESID 473 (R): ----- -0.224 0.246 -1.470 -0.755 ----- RESID 474 (D): 1.815 -0.252 1.593 0.475 -0.516 -0.413 RESID 475 (C): 3.344 -1.490 ----- 5.206 0.431 -0.731 RESID 476 (M): ----- -0.173 ----- 0.865 -0.121 ----- RESID 477 (G): 8.286 ----- 0.548 0.840 ----- 1.207 RESID 478 (A): -2.643 -0.114 0.357 -0.222 0.722 -0.711 RESID 479 (H): 0.753 0.086 -3.890 -1.293 -2.868 0.477 RESID 480 (W): 1.807 0.425 0.463 -0.216 1.212 1.052 RESID 481 (F): ----- 0.468 0.099 -3.163 1.358 ----- DATA CS_STAT_INFO N RMS: 3.346 ppm Count: 120 Average Difference: -0.446 +/- 3.330 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 146 Average Difference: 0.108 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.251 ppm Count: 129 Average Difference: -0.382 +/- 1.196 ppm DATA CS_STAT_INFO CA RMS: 1.356 ppm Count: 136 Average Difference: -0.438 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.678 ppm Count: 119 Average Difference: -0.260 +/- 1.664 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 121 Average Difference: -0.086 +/- 0.606 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 121.028 0.017 RESID 343 (E): HA 4.165 4.165 4.663 -0.498 RESID 343 (E): C 176.529 176.529 175.562 0.967 RESID 343 (E): CA 57.162 57.162 55.891 1.271 RESID 343 (E): CB 30.204 30.204 30.730 -0.526 RESID 343 (E): H 8.293 8.293 8.377 -0.084 RESID 344 (Y): N 121.000 121.000 125.522 -4.522 RESID 344 (Y): HA 4.538 4.538 4.624 -0.086 RESID 344 (Y): C 175.897 175.897 174.470 1.427 RESID 344 (Y): CA 58.179 58.179 57.593 0.586 RESID 344 (Y): CB 38.600 38.600 38.016 0.584 RESID 344 (Y): H 8.040 8.040 8.656 -0.616 RESID 345 (V): N 121.900 121.900 127.122 -5.222 RESID 345 (V): HA 3.939 3.939 4.268 -0.329 RESID 345 (V): C 176.143 176.143 173.988 2.155 RESID 345 (V): CA 62.867 62.867 61.696 1.171 RESID 345 (V): CB 32.799 32.799 32.303 0.496 RESID 345 (V): H 7.856 7.856 8.082 -0.226 RESID 346 (L): N 124.950 124.950 128.951 -4.001 RESID 346 (L): HA 4.243 4.243 4.665 -0.422 RESID 346 (L): C 177.747 177.747 176.740 1.007 RESID 346 (L): CA 55.500 55.500 53.836 1.664 RESID 346 (L): CB 42.252 42.252 44.724 -2.472 RESID 346 (L): H 8.127 8.127 7.953 0.174 RESID 347 (Q): N 121.452 121.452 119.730 1.722 RESID 347 (Q): HA 4.286 4.286 4.746 -0.460 RESID 347 (Q): C 175.833 175.833 173.641 2.192 RESID 347 (Q): CA 55.988 55.988 55.114 0.875 RESID 347 (Q): CB 29.375 29.375 29.836 -0.461 RESID 347 (Q): H 8.270 8.270 8.471 -0.201 RESID 348 (A): N 124.466 124.466 122.205 2.261 RESID 348 (A): HA 4.321 4.321 4.739 -0.418 RESID 348 (A): C 177.929 177.929 178.148 -0.219 RESID 348 (A): CA 52.703 52.703 51.858 0.845 RESID 348 (A): CB 19.002 19.002 20.067 -1.065 RESID 348 (A): H 8.227 8.227 8.345 -0.118 RESID 349 (G): N 108.193 108.193 110.758 -2.565 RESID 349 (G): C 174.269 174.269 174.491 -0.222 RESID 349 (G): CA 45.227 45.227 45.711 -0.484 RESID 349 (G): H 8.298 8.298 8.615 -0.317 RESID 350 (G): N 108.073 108.073 108.411 -0.338 RESID 350 (G): C 172.979 172.979 172.386 0.593 RESID 350 (G): CA 44.935 44.935 45.251 -0.316 RESID 350 (G): H 8.156 8.156 7.820 0.336 RESID 351 (V): N 119.058 119.058 115.017 4.041 RESID 351 (V): HA 4.416 4.416 4.672 -0.256 RESID 351 (V): C 173.412 173.412 173.596 -0.184 RESID 351 (V): CA 60.663 60.663 59.851 0.812 RESID 351 (V): CB 34.866 34.866 34.834 0.032 RESID 351 (V): H 8.541 8.541 8.372 0.169 RESID 352 (L): N 125.800 125.800 119.406 6.394 RESID 352 (L): HA 4.765 4.765 4.719 0.046 RESID 352 (L): C 176.218 176.218 175.877 0.341 RESID 352 (L): CA 53.341 53.341 53.660 -0.319 RESID 352 (L): CB 42.706 42.706 45.181 -2.474 RESID 352 (L): H 8.151 8.151 8.142 0.009 RESID 353 (C): N 126.825 126.825 123.075 3.750 RESID 353 (C): HA 4.107 4.107 4.011 0.096 RESID 353 (C): C 176.655 176.655 174.715 1.940 RESID 353 (C): CA 57.731 57.731 58.003 -0.272 RESID 353 (C): CB 31.865 31.865 27.278 4.587 RESID 353 (C): H 8.794 8.794 8.519 0.275 RESID 354 (P): HA 4.420 4.420 3.968 0.452 RESID 354 (P): C 177.512 177.512 176.209 1.303 RESID 354 (P): CA 62.992 62.992 63.800 -0.808 RESID 354 (P): CB 32.567 32.567 31.244 1.323 RESID 355 (Q): N 126.800 126.800 119.486 7.314 RESID 355 (Q): HA 4.275 4.275 4.483 -0.208 RESID 355 (Q): C 175.516 175.516 175.098 0.418 RESID 355 (Q): CA 54.793 54.793 52.882 1.911 RESID 355 (Q): CB 28.547 28.547 29.654 -1.107 RESID 355 (Q): H 9.033 9.033 7.352 1.681 RESID 357 (G): C 173.229 173.229 175.101 -1.872 RESID 357 (G): CA 45.254 45.254 45.536 -0.282 RESID 358 (C): N 123.500 123.500 120.771 2.729 RESID 358 (C): HA 4.533 4.533 4.448 0.085 RESID 358 (C): C 176.157 176.157 176.488 -0.331 RESID 358 (C): CA 60.268 60.268 60.111 0.157 RESID 358 (C): CB 29.375 29.375 28.141 1.234 RESID 358 (C): H 7.720 7.720 7.563 0.157 RESID 359 (G): N 104.400 104.400 108.778 -4.378 RESID 359 (G): C 174.080 174.080 174.863 -0.783 RESID 359 (G): CA 46.064 46.064 46.386 -0.322 RESID 359 (G): H 7.756 7.756 7.936 -0.180 RESID 360 (M): N 121.300 121.300 120.246 1.054 RESID 360 (M): HA 4.343 4.343 4.307 0.036 RESID 360 (M): C 175.641 175.641 177.173 -1.532 RESID 360 (M): CA 55.923 55.923 57.356 -1.433 RESID 360 (M): CB 33.091 33.091 33.923 -0.832 RESID 360 (M): H 8.229 8.229 7.727 0.502 RESID 361 (G): N 109.000 109.000 106.285 2.715 RESID 361 (G): C 173.774 173.774 173.017 0.757 RESID 361 (G): CA 45.838 45.838 44.393 1.445 RESID 361 (G): H 8.347 8.347 7.894 0.453 RESID 362 (L): N 126.725 126.725 124.837 1.888 RESID 362 (L): HA 4.675 4.675 4.885 -0.210 RESID 362 (L): C 175.865 175.865 175.369 0.496 RESID 362 (L): CA 54.190 54.190 53.082 1.108 RESID 362 (L): CB 44.050 44.050 44.363 -0.313 RESID 362 (L): H 8.935 8.935 8.957 -0.022 RESID 363 (L): N 123.742 123.742 125.080 -1.338 RESID 363 (L): HA 4.677 4.677 4.544 0.133 RESID 363 (L): C 176.162 176.162 175.860 0.302 RESID 363 (L): CA 54.342 54.342 53.741 0.601 RESID 363 (L): CB 42.210 42.210 42.936 -0.726 RESID 363 (L): H 8.481 8.481 8.678 -0.197 RESID 364 (V): N 120.980 120.980 128.719 -7.739 RESID 364 (V): HA 4.397 4.397 4.055 0.342 RESID 364 (V): C 175.592 175.592 175.183 0.409 RESID 364 (V): CA 60.460 60.460 62.279 -1.819 RESID 364 (V): CB 34.125 34.125 31.762 2.363 RESID 364 (V): H 8.155 8.155 8.016 0.139 RESID 365 (E): N 126.950 126.950 128.793 -1.843 RESID 365 (E): HA 4.610 4.610 4.702 -0.092 RESID 365 (E): C 175.427 175.427 175.747 -0.320 RESID 365 (E): CA 54.551 54.551 53.471 1.080 RESID 365 (E): CB 29.780 29.780 30.375 -0.595 RESID 365 (E): H 8.900 8.900 8.172 0.728 RESID 366 (P): HA 4.262 4.262 4.318 -0.056 RESID 366 (P): C 177.013 177.013 176.023 0.990 RESID 366 (P): CA 64.463 64.463 64.396 0.067 RESID 366 (P): CB 32.048 32.048 31.989 0.059 RESID 367 (D): N 115.459 115.459 118.698 -3.239 RESID 367 (D): HA 4.495 4.495 4.719 -0.224 RESID 367 (D): C 175.123 175.123 176.255 -1.132 RESID 367 (D): CA 54.503 54.503 53.712 0.791 RESID 367 (D): CB 40.123 40.123 40.369 -0.246 RESID 367 (D): H 8.439 8.439 8.465 -0.026 RESID 368 (C): N 118.700 118.700 120.203 -1.503 RESID 368 (C): HA 4.570 4.570 4.448 0.122 RESID 368 (C): C 173.806 173.806 175.610 -1.804 RESID 368 (C): CA 58.581 58.581 57.930 0.651 RESID 368 (C): CB 28.450 28.450 26.082 2.368 RESID 368 (C): H 7.515 7.515 7.715 -0.200 RESID 369 (R): HA 4.265 4.265 4.171 0.094 RESID 369 (R): C 174.908 174.908 176.121 -1.213 RESID 369 (R): CA 57.669 57.669 57.291 0.378 RESID 369 (R): CB 32.274 32.274 30.183 2.091 RESID 370 (K): N 121.022 121.022 118.997 2.025 RESID 370 (K): HA 4.170 4.170 4.547 -0.377 RESID 370 (K): C 174.868 174.868 174.572 0.296 RESID 370 (K): CA 56.554 56.554 56.246 0.308 RESID 370 (K): CB 33.140 33.140 33.809 -0.668 RESID 370 (K): H 7.740 7.740 7.415 0.325 RESID 371 (V): N 128.362 128.362 127.105 1.257 RESID 371 (V): HA 4.133 4.133 4.287 -0.154 RESID 371 (V): C 173.402 173.402 173.805 -0.403 RESID 371 (V): CA 60.777 60.777 61.921 -1.144 RESID 371 (V): CB 33.000 33.000 32.218 0.783 RESID 371 (V): H 8.647 8.647 8.927 -0.280 RESID 372 (T): N 119.667 119.667 123.465 -3.798 RESID 372 (T): HA 5.032 5.032 5.032 -0.000 RESID 372 (T): C 174.339 174.339 173.640 0.699 RESID 372 (T): CA 60.881 60.881 61.758 -0.877 RESID 372 (T): CB 70.471 70.471 72.072 -1.601 RESID 372 (T): H 8.087 8.087 8.046 0.041 RESID 373 (C): N 132.554 132.554 126.471 6.083 RESID 373 (C): HA 4.802 4.802 4.556 0.246 RESID 373 (C): C 176.791 176.791 175.389 1.402 RESID 373 (C): CA 58.504 58.504 59.421 -0.917 RESID 373 (C): CB 28.311 28.311 25.283 3.028 RESID 373 (C): H 9.322 9.322 9.249 0.073 RESID 374 (Q): N 125.890 125.890 124.291 1.599 RESID 374 (Q): HA 4.000 4.000 4.376 -0.376 RESID 374 (Q): C 176.827 176.827 177.124 -0.297 RESID 374 (Q): CA 58.300 58.300 57.608 0.692 RESID 374 (Q): CB 29.664 29.664 28.833 0.831 RESID 374 (Q): H 7.856 7.856 8.554 -0.698 RESID 375 (N): N 115.342 115.342 116.456 -1.114 RESID 375 (N): HA 4.887 4.887 4.806 0.081 RESID 375 (N): C 174.049 174.049 175.735 -1.686 RESID 375 (N): CA 53.047 53.047 53.811 -0.764 RESID 375 (N): CB 38.916 38.916 39.269 -0.353 RESID 375 (N): H 8.913 8.913 8.575 0.338 RESID 376 (G): N 109.098 109.098 109.047 0.051 RESID 376 (G): C 174.110 174.110 174.387 -0.277 RESID 376 (G): CA 46.386 46.386 45.303 1.083 RESID 376 (G): H 7.162 7.162 8.071 -0.909 RESID 377 (C): N 132.546 132.546 119.190 13.356 RESID 377 (C): HA 4.764 4.764 4.980 -0.216 RESID 377 (C): C 177.355 177.355 174.785 2.570 RESID 377 (C): CA 59.988 59.988 57.350 2.638 RESID 377 (C): CB 32.365 32.365 29.055 3.310 RESID 377 (C): H 9.800 9.800 7.985 1.815 RESID 378 (G): N 113.851 113.851 108.086 5.765 RESID 378 (G): C 173.404 173.404 172.499 0.905 RESID 378 (G): CA 45.863 45.863 45.572 0.291 RESID 378 (G): H 8.820 8.820 8.143 0.677 RESID 379 (Y): N 125.532 125.532 124.262 1.270 RESID 379 (Y): HA 4.478 4.478 4.766 -0.288 RESID 379 (Y): C 173.661 173.661 173.909 -0.248 RESID 379 (Y): CA 59.180 59.180 57.482 1.698 RESID 379 (Y): CB 40.108 40.108 41.670 -1.562 RESID 379 (Y): H 9.054 9.054 8.158 0.896 RESID 380 (V): N 124.461 124.461 123.550 0.911 RESID 380 (V): HA 4.818 4.818 4.984 -0.166 RESID 380 (V): C 175.876 175.876 174.640 1.236 RESID 380 (V): CA 60.797 60.797 60.573 0.224 RESID 380 (V): CB 32.610 32.610 32.038 0.572 RESID 380 (V): H 7.238 7.238 7.901 -0.663 RESID 381 (F): N 124.588 124.588 123.348 1.240 RESID 381 (F): HA 5.273 5.273 5.256 0.017 RESID 381 (F): C 173.242 173.242 174.047 -0.805 RESID 381 (F): CA 55.210 55.210 55.758 -0.548 RESID 381 (F): CB 42.090 42.090 40.047 2.043 RESID 381 (F): H 9.424 9.424 8.042 1.382 RESID 382 (C): N 120.221 120.221 120.564 -0.343 RESID 382 (C): HA 4.902 4.902 4.393 0.509 RESID 382 (C): C 177.165 177.165 175.559 1.606 RESID 382 (C): CA 57.691 57.691 58.659 -0.968 RESID 382 (C): CB 32.475 32.475 29.185 3.290 RESID 382 (C): H 8.673 8.673 8.754 -0.081 RESID 383 (R): N 129.347 129.347 118.595 10.752 RESID 383 (R): HA 4.021 4.021 4.302 -0.281 RESID 383 (R): C 175.012 175.012 176.887 -1.875 RESID 383 (R): CA 58.686 58.686 57.945 0.741 RESID 383 (R): CB 30.900 30.900 30.490 0.410 RESID 383 (R): H 9.534 9.534 8.548 0.986 RESID 384 (N): N 117.772 117.772 116.521 1.251 RESID 384 (N): HA 4.708 4.708 4.893 -0.185 RESID 384 (N): C 175.656 175.656 174.683 0.973 RESID 384 (N): CA 55.778 55.778 53.485 2.293 RESID 384 (N): CB 39.475 39.475 40.362 -0.887 RESID 384 (N): H 8.840 8.840 7.927 0.913 RESID 385 (C): N 115.876 115.876 113.339 2.537 RESID 385 (C): HA 5.028 5.028 4.749 0.279 RESID 385 (C): C 175.703 175.703 173.715 1.988 RESID 385 (C): CA 58.112 58.112 57.040 1.072 RESID 385 (C): CB 32.359 32.359 29.324 3.035 RESID 385 (C): H 7.868 7.868 7.761 0.107 RESID 386 (L): N 120.082 120.082 119.215 0.867 RESID 386 (L): HA 4.313 4.313 4.748 -0.435 RESID 386 (L): C 175.722 175.722 176.741 -1.019 RESID 386 (L): CA 57.009 57.009 53.769 3.240 RESID 386 (L): CB 38.412 38.412 40.222 -1.810 RESID 386 (L): H 8.514 8.514 8.353 0.161 RESID 387 (Q): N 117.579 117.579 119.691 -2.112 RESID 387 (Q): HA 4.776 4.776 4.335 0.441 RESID 387 (Q): C 175.299 175.299 176.420 -1.121 RESID 387 (Q): CA 54.017 54.017 56.253 -2.236 RESID 387 (Q): CB 30.307 30.307 28.701 1.606 RESID 387 (Q): H 8.248 8.248 7.584 0.664 RESID 388 (G): N 106.107 106.107 107.963 -1.856 RESID 388 (G): C 173.693 173.693 174.134 -0.441 RESID 388 (G): CA 46.180 46.180 45.190 0.990 RESID 388 (G): H 8.695 8.695 8.344 0.351 RESID 389 (Y): N 122.514 122.514 117.485 5.029 RESID 389 (Y): HA 3.658 3.658 4.214 -0.556 RESID 389 (Y): C 172.860 172.860 174.517 -1.657 RESID 389 (Y): CA 62.987 62.987 58.805 4.182 RESID 389 (Y): CB 38.052 38.052 37.397 0.655 RESID 389 (Y): H 7.923 7.923 8.343 -0.420 RESID 390 (H): N 120.080 120.080 121.630 -1.550 RESID 390 (H): HA 4.708 4.708 4.824 -0.116 RESID 390 (H): C 173.235 173.235 173.991 -0.756 RESID 390 (H): CA 51.431 51.431 53.630 -2.199 RESID 390 (H): CB 31.900 31.900 31.607 0.293 RESID 390 (H): H 5.291 5.291 7.589 -2.298 RESID 391 (I): N 117.810 117.810 120.924 -3.114 RESID 391 (I): HA 4.116 4.116 4.024 0.092 RESID 391 (I): C 178.208 178.208 177.557 0.651 RESID 391 (I): CA 60.877 60.877 60.764 0.113 RESID 391 (I): CB 39.034 39.034 39.698 -0.664 RESID 391 (I): H 8.418 8.418 8.538 -0.120 RESID 392 (G): N 112.387 112.387 114.806 -2.419 RESID 392 (G): C 173.565 173.565 173.164 0.401 RESID 392 (G): CA 45.258 45.258 44.905 0.353 RESID 392 (G): H 8.654 8.654 8.517 0.137 RESID 393 (E): N 119.098 119.098 120.096 -0.998 RESID 393 (E): HA 4.289 4.289 4.635 -0.346 RESID 393 (E): C 176.899 176.899 174.665 2.234 RESID 393 (E): CA 56.433 56.433 55.638 0.795 RESID 393 (E): CB 30.470 30.470 30.832 -0.362 RESID 393 (E): H 8.391 8.391 7.847 0.544 RESID 394 (C): N 122.845 122.845 121.213 1.632 RESID 394 (C): HA 3.766 3.766 4.727 -0.961 RESID 394 (C): C 175.461 175.461 174.044 1.417 RESID 394 (C): CA 59.835 59.835 59.085 0.750 RESID 394 (C): CB 30.761 30.761 28.484 2.277 RESID 394 (C): H 8.474 8.474 8.606 -0.132 RESID 395 (L): N 124.403 124.403 122.995 1.408 RESID 395 (L): HA 4.504 4.504 4.828 -0.324 RESID 395 (L): C 175.259 175.259 175.347 -0.088 RESID 395 (L): CA 52.835 52.835 53.521 -0.686 RESID 395 (L): CB 41.436 41.436 42.190 -0.754 RESID 395 (L): H 8.418 8.418 7.911 0.507 RESID 396 (P): HA 4.370 4.370 4.508 -0.138 RESID 396 (P): C 177.006 177.006 176.176 0.830 RESID 396 (P): CA 63.096 63.096 62.167 0.929 RESID 396 (P): CB 32.072 32.072 32.353 -0.281 RESID 397 (E): N 121.574 121.574 119.123 2.451 RESID 397 (E): HA 4.225 4.225 4.409 -0.184 RESID 397 (E): C 177.202 177.202 177.013 0.189 RESID 397 (E): CA 57.034 57.034 56.273 0.761 RESID 397 (E): CB 30.263 30.263 30.074 0.189 RESID 397 (E): H 8.568 8.568 8.473 0.095 RESID 398 (G): N 110.495 110.495 111.372 -0.877 RESID 398 (G): C 174.579 174.579 173.500 1.079 RESID 398 (G): CA 45.462 45.462 44.725 0.737 RESID 398 (G): H 8.515 8.515 8.312 0.203 RESID 399 (T): N 113.234 113.234 119.663 -6.429 RESID 399 (T): HA 4.398 4.398 4.629 -0.231 RESID 399 (T): C 175.333 175.333 174.355 0.978 RESID 399 (T): CA 62.233 62.233 62.089 0.144 RESID 399 (T): CB 69.833 69.833 69.848 -0.015 RESID 399 (T): H 8.090 8.090 8.330 -0.240 RESID 400 (G): N 111.479 111.479 113.450 -1.971 RESID 400 (G): C 174.048 174.048 172.650 1.398 RESID 400 (G): CA 45.439 45.439 44.551 0.888 RESID 400 (G): H 8.524 8.524 8.494 0.030 RESID 401 (A): N 123.919 123.919 121.295 2.624 RESID 401 (A): HA 4.251 4.251 4.632 -0.381 RESID 401 (A): C 177.942 177.942 176.071 1.871 RESID 401 (A): CA 52.730 52.730 51.612 1.118 RESID 401 (A): CB 19.142 19.142 20.484 -1.342 RESID 401 (A): H 8.179 8.179 7.869 0.310 RESID 402 (S): N 114.904 114.904 116.619 -1.715 RESID 402 (S): HA 4.448 4.448 4.553 -0.105 RESID 402 (S): C 174.426 174.426 175.151 -0.725 RESID 402 (S): CA 58.289 58.289 57.762 0.527 RESID 402 (S): CB 63.772 63.772 63.805 -0.033 RESID 402 (S): H 8.305 8.305 8.189 0.116 RESID 403 (A): N 125.965 125.965 124.271 1.694 RESID 403 (A): HA 4.399 4.399 4.331 0.068 RESID 403 (A): C 177.984 177.984 177.821 0.163 RESID 403 (A): CA 52.655 52.655 51.741 0.914 RESID 403 (A): CB 19.138 19.138 19.382 -0.244 RESID 403 (A): H 8.345 8.345 8.262 0.083 RESID 404 (T): N 112.790 112.790 117.238 -4.448 RESID 404 (T): C 174.420 174.420 174.018 0.402 RESID 404 (T): CA 61.988 61.988 62.390 -0.402 RESID 404 (T): CB 69.688 69.688 68.408 1.280 RESID 404 (T): H 8.118 8.118 8.208 -0.090 RESID 405 (N): N 121.050 121.050 125.188 -4.138 RESID 405 (N): H 8.396 8.396 8.551 -0.155 RESID 407 (C): HA 4.578 4.578 4.796 -0.218 RESID 407 (C): C 174.489 174.489 174.124 0.365 RESID 407 (C): CA 58.713 58.713 56.879 1.834 RESID 407 (C): CB 28.102 28.102 29.633 -1.531 RESID 408 (E): N 123.021 123.021 124.722 -1.701 RESID 408 (E): C 175.954 175.954 174.823 1.131 RESID 408 (E): CA 56.802 56.802 55.944 0.858 RESID 408 (E): CB 30.328 30.328 30.584 -0.256 RESID 408 (E): H 8.415 8.415 8.350 0.065 RESID 409 (Y): N 121.015 121.015 117.829 3.186 RESID 409 (Y): HA 4.654 4.654 4.858 -0.204 RESID 409 (Y): C 175.613 175.613 174.137 1.476 RESID 409 (Y): CA 57.669 57.669 56.645 1.024 RESID 409 (Y): CB 38.825 38.825 40.302 -1.477 RESID 409 (Y): H 8.135 8.135 7.853 0.282 RESID 410 (T): N 116.975 116.975 118.136 -1.161 RESID 410 (T): HA 4.306 4.306 4.550 -0.244 RESID 410 (T): C 173.846 173.846 173.313 0.533 RESID 410 (T): CA 61.730 61.730 62.179 -0.449 RESID 410 (T): CB 69.914 69.914 69.440 0.474 RESID 410 (T): H 8.060 8.060 8.442 -0.382 RESID 411 (V): N 122.900 122.900 123.702 -0.802 RESID 411 (V): HA 4.053 4.053 4.366 -0.313 RESID 411 (V): C 175.275 175.275 175.196 0.079 RESID 411 (V): CA 61.853 61.853 61.822 0.031 RESID 411 (V): CB 32.976 32.976 33.826 -0.850 RESID 411 (V): H 8.089 8.089 8.410 -0.321 RESID 412 (D): N 125.924 125.924 128.676 -2.752 RESID 412 (D): HA 4.850 4.850 4.844 0.006 RESID 412 (D): CA 51.578 51.578 52.908 -1.330 RESID 412 (D): CB 41.538 41.538 41.341 0.197 RESID 412 (D): H 8.397 8.397 8.464 -0.067 RESID 413 (P): HA 4.386 4.386 4.394 -0.008 RESID 413 (P): C 177.352 177.352 176.018 1.334 RESID 413 (P): CA 63.910 63.910 62.882 1.028 RESID 413 (P): CB 32.268 32.268 31.939 0.329 RESID 414 (N): N 117.035 117.035 122.348 -5.313 RESID 414 (N): HA 4.677 4.677 4.626 0.051 RESID 414 (N): C 175.532 175.532 174.969 0.563 RESID 414 (N): CA 53.824 53.824 53.111 0.713 RESID 414 (N): CB 38.728 38.728 39.679 -0.951 RESID 414 (N): H 8.496 8.496 8.538 -0.042 RESID 415 (R): N 121.000 121.000 126.928 -5.928 RESID 415 (R): HA 4.244 4.244 4.460 -0.216 RESID 415 (R): C 176.243 176.243 174.711 1.532 RESID 415 (R): CA 56.404 56.404 55.942 0.462 RESID 415 (R): CB 30.637 30.637 30.627 0.010 RESID 415 (R): H 7.804 7.804 8.451 -0.647 RESID 416 (A): N 124.880 124.880 127.522 -2.642 RESID 416 (A): C 177.831 177.831 175.760 2.071 RESID 416 (A): CA 52.957 52.957 51.796 1.161 RESID 416 (A): CB 19.059 19.059 21.017 -1.958 RESID 416 (A): H 8.189 8.189 8.415 -0.226 RESID 417 (A): N 122.614 122.614 124.907 -2.293 RESID 417 (A): HA 4.247 4.247 4.694 -0.447 RESID 417 (A): C 178.024 178.024 176.896 1.128 RESID 417 (A): CA 52.789 52.789 51.625 1.164 RESID 417 (A): CB 19.042 19.042 20.131 -1.089 RESID 417 (A): H 8.169 8.169 8.302 -0.133 RESID 418 (E): N 119.500 119.500 121.274 -1.774 RESID 418 (E): HA 4.189 4.189 4.609 -0.420 RESID 418 (E): C 176.266 176.266 175.466 0.800 RESID 418 (E): CA 56.576 56.576 55.645 0.930 RESID 418 (E): CB 30.307 30.307 30.466 -0.160 RESID 418 (E): H 8.184 8.184 8.751 -0.567 RESID 419 (A): N 124.643 124.643 122.874 1.769 RESID 419 (A): HA 4.250 4.250 4.614 -0.364 RESID 419 (A): C 177.488 177.488 175.569 1.919 RESID 419 (A): CA 52.509 52.509 51.171 1.338 RESID 419 (A): CB 19.161 19.161 20.959 -1.798 RESID 419 (A): H 8.135 8.135 8.522 -0.387 RESID 420 (R): N 120.003 120.003 122.010 -2.007 RESID 420 (R): HA 4.293 4.293 4.352 -0.059 RESID 420 (R): C 176.297 176.297 174.510 1.787 RESID 420 (R): CA 55.933 55.933 55.798 0.135 RESID 420 (R): CB 30.850 30.850 31.701 -0.852 RESID 420 (R): H 8.135 8.135 7.989 0.146 RESID 421 (W): N 122.280 122.280 123.853 -1.573 RESID 421 (W): HA 4.663 4.663 4.733 -0.070 RESID 421 (W): C 175.856 175.856 176.155 -0.299 RESID 421 (W): CA 57.404 57.404 58.364 -0.960 RESID 421 (W): CB 29.437 29.437 30.448 -1.011 RESID 421 (W): H 8.159 8.159 8.828 -0.669 RESID 422 (D): N 121.980 121.980 118.898 3.082 RESID 422 (D): HA 4.495 4.495 4.712 -0.217 RESID 422 (D): C 176.184 176.184 175.379 0.805 RESID 422 (D): CA 53.899 53.899 53.326 0.573 RESID 422 (D): CB 40.948 40.948 42.306 -1.358 RESID 422 (D): H 8.135 8.135 7.825 0.310 RESID 423 (E): N 121.990 121.990 120.151 1.839 RESID 423 (E): HA 4.090 4.090 4.432 -0.342 RESID 423 (E): C 176.720 176.720 175.764 0.956 RESID 423 (E): CA 57.169 57.169 56.404 0.765 RESID 423 (E): CB 30.156 30.156 30.422 -0.266 RESID 423 (E): H 8.153 8.153 8.550 -0.397 RESID 424 (A): N 123.900 123.900 120.764 3.136 RESID 424 (A): HA 4.280 4.280 4.433 -0.153 RESID 424 (A): C 178.095 178.095 176.049 2.046 RESID 424 (A): CA 53.017 53.017 51.818 1.199 RESID 424 (A): CB 19.086 19.086 20.295 -1.209 RESID 424 (A): H 8.243 8.243 7.824 0.419 RESID 425 (S): N 113.881 113.881 115.600 -1.719 RESID 425 (S): HA 4.387 4.387 4.947 -0.560 RESID 425 (S): C 174.338 174.338 173.258 1.080 RESID 425 (S): CA 58.546 58.546 57.647 0.899 RESID 425 (S): CB 63.784 63.784 64.339 -0.555 RESID 425 (S): H 8.063 8.063 8.714 -0.651 RESID 426 (N): N 121.032 121.032 122.044 -1.012 RESID 426 (N): HA 4.706 4.706 5.039 -0.333 RESID 426 (N): C 175.046 175.046 174.001 1.045 RESID 426 (N): CA 53.445 53.445 52.591 0.854 RESID 426 (N): CB 38.847 38.847 39.175 -0.328 RESID 426 (N): H 8.391 8.391 8.441 -0.050 RESID 427 (V): N 119.463 119.463 117.900 1.563 RESID 427 (V): HA 4.193 4.193 4.247 -0.054 RESID 427 (V): C 176.213 176.213 176.203 0.010 RESID 427 (V): CA 62.449 62.449 62.691 -0.241 RESID 427 (V): CB 32.865 32.865 32.349 0.516 RESID 427 (V): H 7.954 7.954 8.252 -0.298 RESID 428 (T): N 118.226 118.226 113.155 5.071 RESID 428 (T): HA 4.353 4.353 4.461 -0.108 RESID 428 (T): C 174.361 174.361 172.929 1.432 RESID 428 (T): CA 62.065 62.065 61.516 0.549 RESID 428 (T): CB 69.729 69.729 69.595 0.134 RESID 428 (T): H 8.225 8.225 7.579 0.646 RESID 429 (I): N 123.910 123.910 123.641 0.269 RESID 429 (I): HA 4.188 4.188 4.343 -0.155 RESID 429 (I): C 175.774 175.774 175.304 0.470 RESID 429 (I): CA 60.819 60.819 60.148 0.671 RESID 429 (I): CB 38.719 38.719 39.174 -0.455 RESID 429 (I): H 8.148 8.148 8.388 -0.240 RESID 430 (K): N 126.453 126.453 128.318 -1.865 RESID 430 (K): HA 4.434 4.434 4.452 -0.018 RESID 430 (K): C 176.241 176.241 176.069 0.172 RESID 430 (K): CA 55.937 55.937 55.178 0.758 RESID 430 (K): CB 33.164 33.164 33.209 -0.045 RESID 430 (K): H 8.406 8.406 8.532 -0.126 RESID 431 (V): N 122.496 122.496 125.003 -2.507 RESID 431 (V): HA 4.280 4.280 4.017 0.263 RESID 431 (V): CA 62.303 62.303 62.735 -0.432 RESID 431 (V): CB 33.132 33.132 32.085 1.047 RESID 431 (V): H 8.312 8.312 8.537 -0.225 RESID 432 (S): HA 4.486 4.486 4.677 -0.191 RESID 432 (S): C 173.834 173.834 173.983 -0.149 RESID 432 (S): CA 58.650 58.650 58.112 0.538 RESID 432 (S): CB 64.152 64.152 63.471 0.681 RESID 433 (T): N 114.706 114.706 112.721 1.985 RESID 433 (T): HA 5.446 5.446 4.819 0.627 RESID 433 (T): C 173.979 173.979 174.305 -0.326 RESID 433 (T): CA 60.412 60.412 60.663 -0.251 RESID 433 (T): CB 71.896 71.896 70.772 1.124 RESID 433 (T): H 7.833 7.833 7.518 0.315 RESID 434 (K): N 122.492 122.492 121.368 1.124 RESID 434 (K): HA 4.709 4.709 4.979 -0.270 RESID 434 (K): C 173.589 173.589 174.443 -0.854 RESID 434 (K): CA 54.375 54.375 53.034 1.341 RESID 434 (K): CB 36.925 36.925 34.199 2.727 RESID 434 (K): H 8.937 8.937 9.075 -0.138 RESID 435 (P): HA 4.267 4.267 4.803 -0.536 RESID 435 (P): C 175.238 175.238 176.986 -1.748 RESID 435 (P): CA 60.923 60.923 62.062 -1.139 RESID 435 (P): CB 31.086 31.086 31.678 -0.592 RESID 436 (C): N 125.422 125.422 125.763 -0.341 RESID 436 (C): HA 3.430 3.430 4.392 -0.962 RESID 436 (C): C 176.770 176.770 175.555 1.215 RESID 436 (C): CA 57.016 57.016 56.450 0.566 RESID 436 (C): CB 31.698 31.698 27.525 4.173 RESID 436 (C): H 7.768 7.768 8.482 -0.714 RESID 437 (P): HA 3.858 3.858 4.245 -0.387 RESID 437 (P): C 173.608 173.608 176.482 -2.874 RESID 437 (P): CA 64.213 64.213 64.216 -0.003 RESID 437 (P): CB 32.449 32.449 31.380 1.069 RESID 438 (K): N 118.600 118.600 117.513 1.087 RESID 438 (K): HA 3.970 3.970 4.311 -0.341 RESID 438 (K): C 176.887 176.887 177.525 -0.638 RESID 438 (K): CA 57.687 57.687 57.585 0.102 RESID 438 (K): CB 33.124 33.124 33.358 -0.234 RESID 438 (K): H 8.390 8.390 7.638 0.752 RESID 439 (C): N 118.950 118.950 113.424 5.526 RESID 439 (C): HA 4.746 4.746 4.798 -0.052 RESID 439 (C): C 176.650 176.650 175.169 1.481 RESID 439 (C): CA 59.348 59.348 57.369 1.979 RESID 439 (C): CB 31.196 31.196 28.273 2.923 RESID 439 (C): H 8.357 8.357 7.744 0.613 RESID 440 (R): N 117.200 117.200 118.467 -1.267 RESID 440 (R): HA 3.968 3.968 4.082 -0.114 RESID 440 (R): C 175.253 175.253 175.556 -0.303 RESID 440 (R): CA 56.900 56.900 56.833 0.068 RESID 440 (R): CB 26.041 26.041 27.327 -1.286 RESID 440 (R): H 8.065 8.065 8.088 -0.023 RESID 441 (T): N 122.400 122.400 111.682 10.718 RESID 441 (T): HA 4.371 4.371 4.641 -0.270 RESID 441 (T): C 173.702 173.702 173.200 0.502 RESID 441 (T): CA 63.194 63.194 58.961 4.233 RESID 441 (T): CB 68.933 68.933 69.439 -0.506 RESID 441 (T): H 8.643 8.643 7.600 1.043 RESID 442 (P): HA 4.147 4.147 4.742 -0.595 RESID 442 (P): C 176.215 176.215 176.172 0.043 RESID 442 (P): CA 64.197 64.197 62.540 1.657 RESID 442 (P): CB 32.044 32.044 30.952 1.092 RESID 443 (T): N 122.932 122.932 122.163 0.769 RESID 443 (T): HA 4.665 4.665 4.479 0.186 RESID 443 (T): C 172.133 172.133 174.733 -2.600 RESID 443 (T): CA 62.566 62.566 62.668 -0.102 RESID 443 (T): CB 71.562 71.562 69.916 1.646 RESID 443 (T): H 9.116 9.116 8.932 0.184 RESID 444 (E): N 126.390 126.390 126.649 -0.259 RESID 444 (E): HA 4.942 4.942 4.315 0.627 RESID 444 (E): C 175.292 175.292 176.166 -0.874 RESID 444 (E): CA 55.049 55.049 56.916 -1.867 RESID 444 (E): CB 31.861 31.861 30.447 1.414 RESID 444 (E): H 8.720 8.720 8.820 -0.100 RESID 445 (R): N 123.505 123.505 122.406 1.099 RESID 445 (R): HA 3.711 3.711 4.481 -0.770 RESID 445 (R): C 175.289 175.289 175.231 0.058 RESID 445 (R): CA 55.856 55.856 54.666 1.190 RESID 445 (R): CB 30.675 30.675 33.211 -2.536 RESID 445 (R): H 8.157 8.157 8.202 -0.045 RESID 446 (D): N 126.800 126.800 119.237 7.563 RESID 446 (D): HA 4.641 4.641 4.581 0.060 RESID 446 (D): C 176.020 176.020 176.745 -0.725 RESID 446 (D): CA 52.952 52.952 53.407 -0.455 RESID 446 (D): CB 41.400 41.400 43.143 -1.743 RESID 446 (D): H 8.476 8.476 8.395 0.081 RESID 447 (G): N 111.262 111.262 108.811 2.451 RESID 447 (G): C 174.073 174.073 173.537 0.536 RESID 447 (G): CA 45.832 45.832 44.851 0.981 RESID 447 (G): H 8.056 8.056 8.595 -0.539 RESID 448 (G): N 108.655 108.655 110.095 -1.440 RESID 448 (G): C 174.020 174.020 174.394 -0.374 RESID 448 (G): CA 45.267 45.267 45.118 0.149 RESID 448 (G): H 8.380 8.380 7.854 0.526 RESID 449 (C): N 120.628 120.628 118.910 1.718 RESID 449 (C): HA 3.997 3.997 4.782 -0.785 RESID 449 (C): C 174.855 174.855 174.686 0.169 RESID 449 (C): CA 59.291 59.291 58.232 1.059 RESID 449 (C): CB 28.000 28.000 30.179 -2.179 RESID 449 (C): H 7.832 7.832 8.518 -0.686 RESID 450 (M): N 123.947 123.947 117.539 6.408 RESID 450 (M): HA 4.551 4.551 4.508 0.043 RESID 450 (M): C 174.658 174.658 174.870 -0.212 RESID 450 (M): CA 54.970 54.970 55.658 -0.688 RESID 450 (M): CB 34.100 34.100 34.115 -0.015 RESID 450 (M): H 8.916 8.916 8.123 0.793 RESID 451 (H): N 120.490 120.490 121.432 -0.942 RESID 451 (H): HA 3.679 3.679 4.918 -1.239 RESID 451 (H): C 172.443 172.443 174.188 -1.745 RESID 451 (H): CA 53.812 53.812 56.015 -2.203 RESID 451 (H): CB 28.900 28.900 30.252 -1.352 RESID 451 (H): H 7.557 7.557 8.019 -0.462 RESID 452 (M): N 128.800 128.800 127.434 1.366 RESID 452 (M): HA 4.320 4.320 4.321 -0.001 RESID 452 (M): C 175.479 175.479 173.665 1.814 RESID 452 (M): CA 52.589 52.589 53.222 -0.633 RESID 452 (M): CB 28.074 28.074 31.822 -3.748 RESID 452 (M): H 9.087 9.087 7.810 1.277 RESID 453 (V): N 122.200 122.200 117.340 4.860 RESID 453 (V): HA 4.794 4.794 4.492 0.302 RESID 453 (V): C 175.476 175.476 174.448 1.028 RESID 453 (V): CA 61.380 61.380 58.566 2.814 RESID 453 (V): CB 33.089 33.089 33.876 -0.787 RESID 453 (V): H 8.016 8.016 7.974 0.042 RESID 454 (C): N 130.353 130.353 126.024 4.329 RESID 454 (C): HA 4.595 4.595 4.738 -0.143 RESID 454 (C): C 177.833 177.833 175.058 2.775 RESID 454 (C): CA 61.571 61.571 58.397 3.174 RESID 454 (C): CB 32.045 32.045 26.621 5.424 RESID 454 (C): H 8.989 8.989 8.944 0.045 RESID 455 (T): N 119.000 119.000 123.103 -4.103 RESID 455 (T): HA 4.393 4.393 4.396 -0.003 RESID 455 (T): C 175.264 175.264 173.780 1.484 RESID 455 (T): CA 61.644 61.644 61.659 -0.015 RESID 455 (T): CB 69.400 69.400 68.154 1.246 RESID 455 (T): H 8.533 8.533 8.472 0.061 RESID 456 (R): N 128.900 128.900 127.317 1.583 RESID 456 (R): HA 4.225 4.225 4.574 -0.349 RESID 456 (R): C 177.782 177.782 176.885 0.897 RESID 456 (R): CA 56.950 56.950 55.054 1.896 RESID 456 (R): CB 30.050 30.050 33.127 -3.077 RESID 456 (R): H 9.036 9.036 7.759 1.277 RESID 457 (A): N 133.152 133.152 128.336 4.816 RESID 457 (A): HA 4.146 4.146 4.188 -0.042 RESID 457 (A): C 178.757 178.757 177.197 1.560 RESID 457 (A): CA 53.929 53.929 54.376 -0.447 RESID 457 (A): CB 17.710 17.710 18.613 -0.903 RESID 457 (A): H 9.042 9.042 8.750 0.292 RESID 458 (G): N 111.200 111.200 103.292 7.908 RESID 458 (G): C 173.558 173.558 173.952 -0.394 RESID 458 (G): CA 45.436 45.436 43.874 1.562 RESID 458 (G): H 8.830 8.830 7.941 0.889 RESID 459 (C): N 123.040 123.040 119.049 3.991 RESID 459 (C): HA 4.622 4.622 4.936 -0.314 RESID 459 (C): C 176.591 176.591 174.375 2.216 RESID 459 (C): CA 60.499 60.499 59.437 1.062 RESID 459 (C): CB 30.174 30.174 29.725 0.449 RESID 459 (C): H 8.042 8.042 8.222 -0.180 RESID 460 (G): N 104.500 104.500 112.004 -7.504 RESID 460 (G): C 173.716 173.716 173.782 -0.066 RESID 460 (G): CA 46.008 46.008 45.887 0.121 RESID 460 (G): H 7.705 7.705 8.089 -0.384 RESID 461 (F): N 124.949 124.949 121.329 3.620 RESID 461 (F): HA 4.580 4.580 4.313 0.267 RESID 461 (F): C 174.447 174.447 173.283 1.164 RESID 461 (F): CA 59.946 59.946 56.138 3.808 RESID 461 (F): CB 41.300 41.300 41.713 -0.413 RESID 461 (F): H 8.947 8.947 7.639 1.308 RESID 462 (E): N 125.272 125.272 126.464 -1.192 RESID 462 (E): HA 5.721 5.721 4.228 1.493 RESID 462 (E): C 176.067 176.067 174.603 1.464 RESID 462 (E): CA 54.624 54.624 55.559 -0.935 RESID 462 (E): CB 31.255 31.255 31.776 -0.521 RESID 462 (E): H 7.799 7.799 7.902 -0.103 RESID 463 (W): N 121.524 121.524 116.103 5.421 RESID 463 (W): HA 5.506 5.506 5.027 0.479 RESID 463 (W): C 172.844 172.844 174.074 -1.230 RESID 463 (W): CA 53.771 53.771 55.491 -1.720 RESID 463 (W): CB 31.736 31.736 30.381 1.355 RESID 463 (W): H 9.300 9.300 8.018 1.282 RESID 464 (C): N 120.868 120.868 121.182 -0.314 RESID 464 (C): HA 5.416 5.416 4.818 0.598 RESID 464 (C): C 177.213 177.213 176.227 0.986 RESID 464 (C): CA 57.776 57.776 59.569 -1.793 RESID 464 (C): CB 32.930 32.930 28.970 3.960 RESID 464 (C): H 8.752 8.752 8.717 0.035 RESID 465 (W): N 131.209 131.209 128.999 2.210 RESID 465 (W): HA 4.427 4.427 4.424 0.003 RESID 465 (W): C 176.051 176.051 175.869 0.182 RESID 465 (W): CA 60.763 60.763 59.972 0.791 RESID 465 (W): CB 31.126 31.126 29.682 1.444 RESID 465 (W): H 9.809 9.809 8.480 1.329 RESID 466 (V): N 118.233 118.233 116.835 1.398 RESID 466 (V): HA 3.624 3.624 3.403 0.221 RESID 466 (V): C 178.943 178.943 176.037 2.906 RESID 466 (V): CA 65.602 65.602 64.759 0.843 RESID 466 (V): CB 33.172 33.172 32.009 1.163 RESID 466 (V): H 8.627 8.627 7.747 0.880 RESID 467 (C): HA 3.431 3.431 4.697 -1.266 RESID 467 (C): CA 56.999 56.999 56.735 0.264 RESID 467 (C): CB 31.870 31.870 28.692 3.178 RESID 467 (C): H 7.820 7.820 7.837 -0.017 RESID 468 (Q): HA 4.036 4.036 4.471 -0.435 RESID 468 (Q): CA 58.051 58.051 56.691 1.360 RESID 468 (Q): CB 26.476 26.476 28.408 -1.932 RESID 469 (T): HA 4.685 4.685 4.786 -0.101 RESID 469 (T): C 173.351 173.351 173.578 -0.227 RESID 469 (T): CA 59.176 59.176 60.021 -0.845 RESID 469 (T): CB 71.775 71.775 72.149 -0.374 RESID 470 (E): N 120.940 120.940 122.340 -1.400 RESID 470 (E): HA 4.293 4.293 4.721 -0.428 RESID 470 (E): C 175.539 175.539 176.222 -0.683 RESID 470 (E): CA 57.015 57.015 55.936 1.079 RESID 470 (E): CB 29.965 29.965 30.748 -0.783 RESID 470 (E): H 8.912 8.912 8.680 0.232 RESID 471 (W): N 126.998 126.998 125.013 1.985 RESID 471 (W): HA 4.293 4.293 4.134 0.159 RESID 471 (W): C 175.408 175.408 176.183 -0.775 RESID 471 (W): CA 58.220 58.220 58.088 0.132 RESID 471 (W): CB 29.500 29.500 28.260 1.240 RESID 471 (W): H 8.350 8.350 8.078 0.272 RESID 472 (T): N 117.480 117.480 114.842 2.638 RESID 472 (T): HA 4.444 4.444 4.501 -0.057 RESID 472 (T): CA 58.930 58.930 61.313 -2.383 RESID 472 (T): H 8.069 8.069 8.474 -0.405 RESID 473 (R): HA 3.773 3.773 4.189 -0.416 RESID 473 (R): C 178.053 178.053 177.402 0.651 RESID 473 (R): CA 58.088 58.088 57.787 0.301 RESID 473 (R): CB 29.426 29.426 30.285 -0.859 RESID 474 (D): N 119.900 119.900 117.617 2.283 RESID 474 (D): HA 4.215 4.215 4.552 -0.337 RESID 474 (D): C 178.197 178.197 177.168 1.029 RESID 474 (D): CA 56.802 56.802 56.191 0.612 RESID 474 (D): CB 40.182 40.182 40.397 -0.214 RESID 474 (D): H 7.718 7.718 8.806 -1.088 RESID 475 (C): N 121.000 121.000 118.032 2.968 RESID 475 (C): HA 3.367 3.367 4.784 -1.417 RESID 475 (C): CA 64.533 64.533 58.910 5.623 RESID 475 (C): CB 29.092 29.092 26.506 2.586 RESID 475 (C): H 6.953 6.953 8.321 -1.368 RESID 476 (M): HA 4.021 4.021 3.913 0.108 RESID 476 (M): CA 58.010 58.010 58.490 -0.480 RESID 476 (M): CB 32.550 32.550 32.588 -0.038 RESID 477 (G): N 111.938 111.938 103.199 8.739 RESID 477 (G): C 174.406 174.406 174.037 0.369 RESID 477 (G): CA 45.616 45.616 45.000 0.616 RESID 477 (G): H 9.155 9.155 8.540 0.615 RESID 478 (A): N 121.900 121.900 124.557 -2.657 RESID 478 (A): HA 4.291 4.291 4.417 -0.126 RESID 478 (A): C 178.196 178.196 177.271 0.925 RESID 478 (A): CA 53.440 53.440 53.682 -0.242 RESID 478 (A): CB 20.390 20.390 19.673 0.717 RESID 478 (A): H 7.347 7.347 7.672 -0.325 RESID 479 (H): N 115.200 115.200 113.578 1.622 RESID 479 (H): HA 4.903 4.903 4.738 0.165 RESID 479 (H): C 173.325 173.325 175.932 -2.607 RESID 479 (H): CA 54.526 54.526 55.274 -0.748 RESID 479 (H): CB 27.600 27.600 30.622 -3.022 RESID 479 (H): H 8.297 8.297 7.689 0.608 RESID 480 (W): N 121.780 121.780 120.973 0.807 RESID 480 (W): HA 4.295 4.295 3.996 0.299 RESID 480 (W): C 175.568 175.568 174.543 1.025 RESID 480 (W): CA 58.358 58.358 57.502 0.856 RESID 480 (W): CB 29.550 29.550 28.107 1.443 RESID 480 (W): H 8.081 8.081 7.231 0.850 RESID 481 (F): HA 4.845 4.845 4.706 0.139 RESID 481 (F): C 175.126 175.126 173.892 1.234 RESID 481 (F): CA 56.471 56.471 57.790 -1.319 RESID 481 (F): CB 41.006 41.006 41.967 -0.961 N HA C CA CB H RESID 344 (Y): -4.522 -0.086 1.427 0.586 0.584 -0.616 RESID 345 (V): -5.222 -0.329 2.155 1.171 0.496 -0.226 RESID 346 (L): -4.001 -0.422 1.007 1.664 -2.472 0.174 RESID 347 (Q): 1.722 -0.460 2.192 0.875 -0.461 -0.201 RESID 348 (A): 2.261 -0.418 -0.219 0.845 -1.065 -0.118 RESID 349 (G): -2.565 ----- -0.222 -0.484 ----- -0.317 RESID 350 (G): -0.338 ----- 0.593 -0.316 ----- 0.336 RESID 351 (V): 4.041 -0.256 -0.184 0.812 0.032 0.169 RESID 352 (L): 6.394 0.046 0.341 -0.319 -2.474 0.009 RESID 353 (C): 3.750 0.096 1.940 -0.272 4.587 0.275 RESID 354 (P): ----- 0.452 1.303 -0.808 1.323 ----- RESID 355 (Q): 7.314 -0.208 0.418 1.911 -1.107 1.681 RESID 357 (G): ----- ----- -1.872 -0.282 ----- ----- RESID 358 (C): 2.729 0.085 -0.331 0.157 1.234 0.157 RESID 359 (G): -4.378 ----- -0.783 -0.322 ----- -0.180 RESID 360 (M): 1.054 0.036 -1.532 -1.433 -0.832 0.502 RESID 361 (G): 2.715 ----- 0.757 1.445 ----- 0.453 RESID 362 (L): 1.888 -0.210 0.496 1.108 -0.313 -0.022 RESID 363 (L): -1.338 0.133 0.302 0.601 -0.726 -0.197 RESID 364 (V): -7.739 0.342 0.409 -1.819 2.363 0.139 RESID 365 (E): -1.843 -0.092 -0.320 1.080 -0.595 0.728 RESID 366 (P): ----- -0.056 0.990 0.067 0.059 ----- RESID 367 (D): -3.239 -0.224 -1.132 0.791 -0.246 -0.026 RESID 368 (C): -1.503 0.122 -1.804 0.651 2.368 -0.200 RESID 369 (R): ----- 0.094 -1.213 0.378 2.091 ----- RESID 370 (K): 2.025 -0.377 0.296 0.308 -0.668 0.325 RESID 371 (V): 1.257 -0.154 -0.403 -1.144 0.783 -0.280 RESID 372 (T): -3.798 -0.000 0.699 -0.877 -1.601 0.041 RESID 373 (C): 6.083 0.246 1.402 -0.917 3.028 0.073 RESID 374 (Q): 1.599 -0.376 -0.297 0.692 0.831 -0.698 RESID 375 (N): -1.114 0.081 -1.686 -0.764 -0.353 0.338 RESID 376 (G): 0.051 ----- -0.277 1.083 ----- -0.909 RESID 377 (C): 13.356 -0.216 2.570 2.638 3.310 1.815 RESID 378 (G): 5.765 ----- 0.905 0.291 ----- 0.677 RESID 379 (Y): 1.270 -0.288 -0.248 1.698 -1.562 0.896 RESID 380 (V): 0.911 -0.166 1.236 0.224 0.572 -0.663 RESID 381 (F): 1.240 0.017 -0.805 -0.548 2.043 1.382 RESID 382 (C): -0.343 0.509 1.606 -0.968 3.290 -0.081 RESID 383 (R): 10.752 -0.281 -1.875 0.741 0.410 0.986 RESID 384 (N): 1.251 -0.185 0.973 2.293 -0.887 0.913 RESID 385 (C): 2.537 0.279 1.988 1.072 3.035 0.107 RESID 386 (L): 0.867 -0.435 -1.019 3.240 -1.810 0.161 RESID 387 (Q): -2.112 0.441 -1.121 -2.236 1.606 0.664 RESID 388 (G): -1.856 ----- -0.441 0.990 ----- 0.351 RESID 389 (Y): 5.029 -0.556 -1.657 4.182 0.655 -0.420 RESID 390 (H): -1.550 -0.116 -0.756 -2.199 0.293 -2.298 RESID 391 (I): -3.114 0.092 0.651 0.113 -0.664 -0.120 RESID 392 (G): -2.419 ----- 0.401 0.353 ----- 0.137 RESID 393 (E): -0.998 -0.346 2.234 0.795 -0.362 0.544 RESID 394 (C): 1.632 -0.961 1.417 0.750 2.277 -0.132 RESID 395 (L): 1.408 -0.324 -0.088 -0.686 -0.754 0.507 RESID 396 (P): ----- -0.138 0.830 0.929 -0.281 ----- RESID 397 (E): 2.451 -0.184 0.189 0.761 0.189 0.095 RESID 398 (G): -0.877 ----- 1.079 0.737 ----- 0.203 RESID 399 (T): -6.429 -0.231 0.978 0.144 -0.015 -0.240 RESID 400 (G): -1.971 ----- 1.398 0.888 ----- 0.030 RESID 401 (A): 2.624 -0.381 1.871 1.118 -1.342 0.310 RESID 402 (S): -1.715 -0.105 -0.725 0.527 -0.033 0.116 RESID 403 (A): 1.694 0.068 0.163 0.914 -0.244 0.083 RESID 404 (T): -4.448 ----- 0.402 -0.402 1.280 -0.090 RESID 405 (N): -4.138 ----- ----- ----- ----- -0.155 RESID 407 (C): ----- -0.218 0.365 1.834 -1.531 ----- RESID 408 (E): -1.701 ----- 1.131 0.858 -0.256 0.065 RESID 409 (Y): 3.186 -0.204 1.476 1.024 -1.477 0.282 RESID 410 (T): -1.161 -0.244 0.533 -0.449 0.474 -0.382 RESID 411 (V): -0.802 -0.313 0.079 0.031 -0.850 -0.321 RESID 412 (D): -2.752 0.006 ----- -1.330 0.197 -0.067 RESID 413 (P): ----- -0.008 1.334 1.028 0.329 ----- RESID 414 (N): -5.313 0.051 0.563 0.713 -0.951 -0.042 RESID 415 (R): -5.928 -0.216 1.532 0.462 0.010 -0.647 RESID 416 (A): -2.642 ----- 2.071 1.161 -1.958 -0.226 RESID 417 (A): -2.293 -0.447 1.128 1.164 -1.089 -0.133 RESID 418 (E): -1.774 -0.420 0.800 0.930 -0.160 -0.567 RESID 419 (A): 1.769 -0.364 1.919 1.338 -1.798 -0.387 RESID 420 (R): -2.007 -0.059 1.787 0.135 -0.852 0.146 RESID 421 (W): -1.573 -0.070 -0.299 -0.960 -1.011 -0.669 RESID 422 (D): 3.082 -0.217 0.805 0.573 -1.358 0.310 RESID 423 (E): 1.839 -0.342 0.956 0.765 -0.266 -0.397 RESID 424 (A): 3.136 -0.153 2.046 1.199 -1.209 0.419 RESID 425 (S): -1.719 -0.560 1.080 0.899 -0.555 -0.651 RESID 426 (N): -1.012 -0.333 1.045 0.854 -0.328 -0.050 RESID 427 (V): 1.563 -0.054 0.010 -0.241 0.516 -0.298 RESID 428 (T): 5.071 -0.108 1.432 0.549 0.134 0.646 RESID 429 (I): 0.269 -0.155 0.470 0.671 -0.455 -0.240 RESID 430 (K): -1.865 -0.018 0.172 0.758 -0.045 -0.126 RESID 431 (V): -2.507 0.263 ----- -0.432 1.047 -0.225 RESID 432 (S): ----- -0.191 -0.149 0.538 0.681 ----- RESID 433 (T): 1.985 0.627 -0.326 -0.251 1.124 0.315 RESID 434 (K): 1.124 -0.270 -0.854 1.341 2.727 -0.138 RESID 435 (P): ----- -0.536 -1.748 -1.139 -0.592 ----- RESID 436 (C): -0.341 -0.962 1.215 0.566 4.173 -0.714 RESID 437 (P): ----- -0.387 -2.874 -0.003 1.069 ----- RESID 438 (K): 1.087 -0.341 -0.638 0.102 -0.234 0.752 RESID 439 (C): 5.526 -0.052 1.481 1.979 2.923 0.613 RESID 440 (R): -1.267 -0.114 -0.303 0.068 -1.286 -0.023 RESID 441 (T): 10.718 -0.270 0.502 4.233 -0.506 1.043 RESID 442 (P): ----- -0.595 0.043 1.657 1.092 ----- RESID 443 (T): 0.769 0.186 -2.600 -0.102 1.646 0.184 RESID 444 (E): -0.259 0.627 -0.874 -1.867 1.414 -0.100 RESID 445 (R): 1.099 -0.770 0.058 1.190 -2.536 -0.045 RESID 446 (D): 7.563 0.060 -0.725 -0.455 -1.743 0.081 RESID 447 (G): 2.451 ----- 0.536 0.981 ----- -0.539 RESID 448 (G): -1.440 ----- -0.374 0.149 ----- 0.526 RESID 449 (C): 1.718 -0.785 0.169 1.059 -2.179 -0.686 RESID 450 (M): 6.408 0.043 -0.212 -0.688 -0.015 0.793 RESID 451 (H): -0.942 -1.239 -1.745 -2.203 -1.352 -0.462 RESID 452 (M): 1.366 -0.001 1.814 -0.633 -3.748 1.277 RESID 453 (V): 4.860 0.302 1.028 2.814 -0.787 0.042 RESID 454 (C): 4.329 -0.143 2.775 3.174 5.424 0.045 RESID 455 (T): -4.103 -0.003 1.484 -0.015 1.246 0.061 RESID 456 (R): 1.583 -0.349 0.897 1.896 -3.077 1.277 RESID 457 (A): 4.816 -0.042 1.560 -0.447 -0.903 0.292 RESID 458 (G): 7.908 ----- -0.394 1.562 ----- 0.889 RESID 459 (C): 3.991 -0.314 2.216 1.062 0.449 -0.180 RESID 460 (G): -7.504 ----- -0.066 0.121 ----- -0.384 RESID 461 (F): 3.620 0.267 1.164 3.808 -0.413 1.308 RESID 462 (E): -1.192 1.493 1.464 -0.935 -0.521 -0.103 RESID 463 (W): 5.421 0.479 -1.230 -1.720 1.355 1.282 RESID 464 (C): -0.314 0.598 0.986 -1.793 3.960 0.035 RESID 465 (W): 2.210 0.003 0.182 0.791 1.444 1.329 RESID 466 (V): 1.398 0.221 2.906 0.843 1.163 0.880 RESID 467 (C): ----- -1.266 ----- 0.264 3.178 -0.017 RESID 468 (Q): ----- -0.435 ----- 1.360 -1.932 ----- RESID 469 (T): ----- -0.101 -0.227 -0.845 -0.374 ----- RESID 470 (E): -1.400 -0.428 -0.683 1.079 -0.783 0.232 RESID 471 (W): 1.985 0.159 -0.775 0.132 1.240 0.272 RESID 472 (T): 2.638 -0.057 ----- -2.383 ----- -0.405 RESID 473 (R): ----- -0.416 0.651 0.301 -0.859 ----- RESID 474 (D): 2.283 -0.337 1.029 0.612 -0.214 -1.088 RESID 475 (C): 2.968 -1.417 ----- 5.623 2.586 -1.368 RESID 476 (M): ----- 0.108 ----- -0.480 -0.038 ----- RESID 477 (G): 8.739 ----- 0.369 0.616 ----- 0.615 RESID 478 (A): -2.657 -0.126 0.925 -0.242 0.717 -0.325 RESID 479 (H): 1.622 0.165 -2.607 -0.748 -3.022 0.608 RESID 480 (W): 0.807 0.299 1.025 0.856 1.443 0.850 RESID 481 (F): ----- 0.139 1.234 -1.319 -0.961 ----- DATA CS_STAT_INFO N RMS: 3.771 ppm Count: 120 Average Difference: -0.755 +/- 3.710 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 146 Average Difference: 0.112 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.224 ppm Count: 129 Average Difference: -0.375 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 1.354 ppm Count: 136 Average Difference: -0.457 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.646 ppm Count: 119 Average Difference: -0.142 +/- 1.647 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 121 Average Difference: -0.104 +/- 0.604 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 123.327 -2.282 RESID 343 (E): HA 4.165 4.165 4.689 -0.524 RESID 343 (E): C 176.529 176.529 175.785 0.744 RESID 343 (E): CA 57.162 57.162 55.856 1.306 RESID 343 (E): CB 30.204 30.204 30.660 -0.456 RESID 343 (E): H 8.293 8.293 8.580 -0.287 RESID 344 (Y): N 121.000 121.000 116.719 4.281 RESID 344 (Y): HA 4.538 4.538 4.796 -0.258 RESID 344 (Y): C 175.897 175.897 174.658 1.239 RESID 344 (Y): CA 58.179 58.179 56.656 1.523 RESID 344 (Y): CB 38.600 38.600 38.365 0.235 RESID 344 (Y): H 8.040 8.040 8.058 -0.018 RESID 345 (V): N 121.900 121.900 125.366 -3.466 RESID 345 (V): HA 3.939 3.939 3.914 0.025 RESID 345 (V): C 176.143 176.143 176.062 0.081 RESID 345 (V): CA 62.867 62.867 62.993 -0.126 RESID 345 (V): CB 32.799 32.799 31.702 1.097 RESID 345 (V): H 7.856 7.856 8.364 -0.508 RESID 346 (L): N 124.950 124.950 129.426 -4.476 RESID 346 (L): HA 4.243 4.243 4.832 -0.590 RESID 346 (L): C 177.747 177.747 176.387 1.360 RESID 346 (L): CA 55.500 55.500 53.985 1.515 RESID 346 (L): CB 42.252 42.252 42.028 0.224 RESID 346 (L): H 8.127 8.127 8.456 -0.329 RESID 347 (Q): N 121.452 121.452 124.466 -3.014 RESID 347 (Q): HA 4.286 4.286 4.512 -0.226 RESID 347 (Q): C 175.833 175.833 174.371 1.462 RESID 347 (Q): CA 55.988 55.988 55.756 0.232 RESID 347 (Q): CB 29.375 29.375 30.542 -1.167 RESID 347 (Q): H 8.270 8.270 8.496 -0.226 RESID 348 (A): N 124.466 124.466 126.607 -2.141 RESID 348 (A): HA 4.321 4.321 4.603 -0.282 RESID 348 (A): C 177.929 177.929 176.398 1.531 RESID 348 (A): CA 52.703 52.703 51.588 1.115 RESID 348 (A): CB 19.002 19.002 19.843 -0.841 RESID 348 (A): H 8.227 8.227 8.626 -0.399 RESID 349 (G): N 108.193 108.193 109.509 -1.316 RESID 349 (G): C 174.269 174.269 174.262 0.007 RESID 349 (G): CA 45.227 45.227 45.096 0.131 RESID 349 (G): H 8.298 8.298 8.471 -0.173 RESID 350 (G): N 108.073 108.073 109.192 -1.119 RESID 350 (G): C 172.979 172.979 173.407 -0.428 RESID 350 (G): CA 44.935 44.935 44.170 0.765 RESID 350 (G): H 8.156 8.156 7.520 0.636 RESID 351 (V): N 119.058 119.058 118.088 0.970 RESID 351 (V): HA 4.416 4.416 4.502 -0.086 RESID 351 (V): C 173.412 173.412 175.018 -1.606 RESID 351 (V): CA 60.663 60.663 61.002 -0.339 RESID 351 (V): CB 34.866 34.866 34.712 0.154 RESID 351 (V): H 8.541 8.541 8.524 0.017 RESID 352 (L): N 125.800 125.800 120.236 5.564 RESID 352 (L): HA 4.765 4.765 4.615 0.150 RESID 352 (L): C 176.218 176.218 175.489 0.729 RESID 352 (L): CA 53.341 53.341 53.783 -0.442 RESID 352 (L): CB 42.706 42.706 44.706 -2.000 RESID 352 (L): H 8.151 8.151 8.347 -0.196 RESID 353 (C): N 126.825 126.825 123.294 3.531 RESID 353 (C): HA 4.107 4.107 4.229 -0.122 RESID 353 (C): C 176.655 176.655 174.700 1.955 RESID 353 (C): CA 57.731 57.731 57.556 0.175 RESID 353 (C): CB 31.865 31.865 27.454 4.411 RESID 353 (C): H 8.794 8.794 8.494 0.300 RESID 354 (P): HA 4.420 4.420 4.218 0.202 RESID 354 (P): C 177.512 177.512 175.860 1.652 RESID 354 (P): CA 62.992 62.992 63.006 -0.014 RESID 354 (P): CB 32.567 32.567 31.023 1.544 RESID 355 (Q): N 126.800 126.800 119.026 7.774 RESID 355 (Q): HA 4.275 4.275 4.523 -0.248 RESID 355 (Q): C 175.516 175.516 175.063 0.453 RESID 355 (Q): CA 54.793 54.793 52.848 1.945 RESID 355 (Q): CB 28.547 28.547 29.276 -0.729 RESID 355 (Q): H 9.033 9.033 7.294 1.739 RESID 357 (G): C 173.229 173.229 174.869 -1.640 RESID 357 (G): CA 45.254 45.254 45.230 0.024 RESID 358 (C): N 123.500 123.500 117.065 6.435 RESID 358 (C): HA 4.533 4.533 4.718 -0.185 RESID 358 (C): C 176.157 176.157 175.331 0.826 RESID 358 (C): CA 60.268 60.268 58.109 2.159 RESID 358 (C): CB 29.375 29.375 29.581 -0.206 RESID 358 (C): H 7.720 7.720 7.142 0.578 RESID 359 (G): N 104.400 104.400 107.222 -2.822 RESID 359 (G): C 174.080 174.080 175.017 -0.937 RESID 359 (G): CA 46.064 46.064 45.300 0.764 RESID 359 (G): H 7.756 7.756 8.583 -0.827 RESID 360 (M): N 121.300 121.300 119.429 1.871 RESID 360 (M): HA 4.343 4.343 4.368 -0.025 RESID 360 (M): C 175.641 175.641 176.201 -0.560 RESID 360 (M): CA 55.923 55.923 56.123 -0.200 RESID 360 (M): CB 33.091 33.091 33.142 -0.051 RESID 360 (M): H 8.229 8.229 8.196 0.033 RESID 361 (G): N 109.000 109.000 104.278 4.722 RESID 361 (G): C 173.774 173.774 173.416 0.358 RESID 361 (G): CA 45.838 45.838 44.419 1.419 RESID 361 (G): H 8.347 8.347 7.888 0.459 RESID 362 (L): N 126.725 126.725 125.669 1.056 RESID 362 (L): HA 4.675 4.675 4.890 -0.215 RESID 362 (L): C 175.865 175.865 175.225 0.640 RESID 362 (L): CA 54.190 54.190 53.273 0.916 RESID 362 (L): CB 44.050 44.050 42.924 1.126 RESID 362 (L): H 8.935 8.935 9.044 -0.109 RESID 363 (L): N 123.742 123.742 127.046 -3.304 RESID 363 (L): HA 4.677 4.677 4.642 0.035 RESID 363 (L): C 176.162 176.162 176.079 0.083 RESID 363 (L): CA 54.342 54.342 54.125 0.217 RESID 363 (L): CB 42.210 42.210 42.203 0.007 RESID 363 (L): H 8.481 8.481 8.782 -0.301 RESID 364 (V): N 120.980 120.980 128.311 -7.331 RESID 364 (V): HA 4.397 4.397 3.955 0.442 RESID 364 (V): C 175.592 175.592 175.754 -0.162 RESID 364 (V): CA 60.460 60.460 62.545 -2.085 RESID 364 (V): CB 34.125 34.125 31.779 2.346 RESID 364 (V): H 8.155 8.155 8.409 -0.254 RESID 365 (E): N 126.950 126.950 128.921 -1.971 RESID 365 (E): HA 4.610 4.610 4.542 0.068 RESID 365 (E): C 175.427 175.427 176.347 -0.920 RESID 365 (E): CA 54.551 54.551 54.325 0.226 RESID 365 (E): CB 29.780 29.780 29.710 0.070 RESID 365 (E): H 8.900 8.900 8.271 0.629 RESID 366 (P): HA 4.262 4.262 4.290 -0.028 RESID 366 (P): C 177.013 177.013 176.473 0.540 RESID 366 (P): CA 64.463 64.463 64.656 -0.193 RESID 366 (P): CB 32.048 32.048 31.888 0.160 RESID 367 (D): N 115.459 115.459 115.357 0.102 RESID 367 (D): HA 4.495 4.495 4.614 -0.119 RESID 367 (D): C 175.123 175.123 175.607 -0.484 RESID 367 (D): CA 54.503 54.503 52.803 1.700 RESID 367 (D): CB 40.123 40.123 39.444 0.679 RESID 367 (D): H 8.439 8.439 8.221 0.218 RESID 368 (C): N 118.700 118.700 122.076 -3.376 RESID 368 (C): HA 4.570 4.570 4.322 0.248 RESID 368 (C): C 173.806 173.806 174.788 -0.982 RESID 368 (C): CA 58.581 58.581 59.979 -1.398 RESID 368 (C): CB 28.450 28.450 28.689 -0.238 RESID 368 (C): H 7.515 7.515 7.907 -0.392 RESID 369 (R): HA 4.265 4.265 4.555 -0.290 RESID 369 (R): C 174.908 174.908 175.544 -0.636 RESID 369 (R): CA 57.669 57.669 55.429 2.240 RESID 369 (R): CB 32.274 32.274 30.120 2.154 RESID 370 (K): N 121.022 121.022 119.988 1.034 RESID 370 (K): HA 4.170 4.170 3.682 0.488 RESID 370 (K): C 174.868 174.868 173.788 1.080 RESID 370 (K): CA 56.554 56.554 55.687 0.867 RESID 370 (K): CB 33.140 33.140 33.773 -0.633 RESID 370 (K): H 7.740 7.740 7.283 0.457 RESID 371 (V): N 128.362 128.362 126.408 1.954 RESID 371 (V): HA 4.133 4.133 4.109 0.024 RESID 371 (V): C 173.402 173.402 174.025 -0.623 RESID 371 (V): CA 60.777 60.777 60.944 -0.167 RESID 371 (V): CB 33.000 33.000 33.214 -0.214 RESID 371 (V): H 8.647 8.647 8.072 0.575 RESID 372 (T): N 119.667 119.667 122.819 -3.152 RESID 372 (T): HA 5.032 5.032 4.806 0.226 RESID 372 (T): C 174.339 174.339 173.379 0.960 RESID 372 (T): CA 60.881 60.881 60.810 0.071 RESID 372 (T): CB 70.471 70.471 71.649 -1.178 RESID 372 (T): H 8.087 8.087 8.048 0.039 RESID 373 (C): N 132.554 132.554 126.149 6.405 RESID 373 (C): HA 4.802 4.802 4.492 0.310 RESID 373 (C): C 176.791 176.791 175.843 0.948 RESID 373 (C): CA 58.504 58.504 59.060 -0.556 RESID 373 (C): CB 28.311 28.311 25.220 3.091 RESID 373 (C): H 9.322 9.322 9.038 0.284 RESID 374 (Q): N 125.890 125.890 124.887 1.003 RESID 374 (Q): HA 4.000 4.000 4.312 -0.312 RESID 374 (Q): C 176.827 176.827 176.934 -0.107 RESID 374 (Q): CA 58.300 58.300 57.689 0.611 RESID 374 (Q): CB 29.664 29.664 29.061 0.603 RESID 374 (Q): H 7.856 7.856 8.553 -0.697 RESID 375 (N): N 115.342 115.342 116.386 -1.044 RESID 375 (N): HA 4.887 4.887 4.872 0.015 RESID 375 (N): C 174.049 174.049 174.655 -0.606 RESID 375 (N): CA 53.047 53.047 53.153 -0.106 RESID 375 (N): CB 38.916 38.916 38.595 0.321 RESID 375 (N): H 8.913 8.913 8.463 0.450 RESID 376 (G): N 109.098 109.098 107.919 1.179 RESID 376 (G): C 174.110 174.110 174.048 0.062 RESID 376 (G): CA 46.386 46.386 45.443 0.943 RESID 376 (G): H 7.162 7.162 7.781 -0.619 RESID 377 (C): N 132.546 132.546 119.712 12.834 RESID 377 (C): HA 4.764 4.764 4.990 -0.226 RESID 377 (C): C 177.355 177.355 174.802 2.553 RESID 377 (C): CA 59.988 59.988 57.316 2.672 RESID 377 (C): CB 32.365 32.365 29.087 3.277 RESID 377 (C): H 9.800 9.800 8.116 1.684 RESID 378 (G): N 113.851 113.851 108.216 5.635 RESID 378 (G): C 173.404 173.404 172.519 0.885 RESID 378 (G): CA 45.863 45.863 45.485 0.378 RESID 378 (G): H 8.820 8.820 8.108 0.712 RESID 379 (Y): N 125.532 125.532 124.624 0.908 RESID 379 (Y): HA 4.478 4.478 4.743 -0.265 RESID 379 (Y): C 173.661 173.661 173.648 0.013 RESID 379 (Y): CA 59.180 59.180 57.626 1.554 RESID 379 (Y): CB 40.108 40.108 41.563 -1.455 RESID 379 (Y): H 9.054 9.054 8.131 0.923 RESID 380 (V): N 124.461 124.461 129.111 -4.650 RESID 380 (V): HA 4.818 4.818 4.921 -0.103 RESID 380 (V): C 175.876 175.876 174.431 1.445 RESID 380 (V): CA 60.797 60.797 60.682 0.115 RESID 380 (V): CB 32.610 32.610 33.452 -0.842 RESID 380 (V): H 7.238 7.238 8.126 -0.888 RESID 381 (F): N 124.588 124.588 125.086 -0.498 RESID 381 (F): HA 5.273 5.273 5.171 0.102 RESID 381 (F): C 173.242 173.242 173.424 -0.182 RESID 381 (F): CA 55.210 55.210 55.495 -0.285 RESID 381 (F): CB 42.090 42.090 40.987 1.103 RESID 381 (F): H 9.424 9.424 7.624 1.800 RESID 382 (C): N 120.221 120.221 120.116 0.105 RESID 382 (C): HA 4.902 4.902 4.961 -0.059 RESID 382 (C): C 177.165 177.165 176.029 1.136 RESID 382 (C): CA 57.691 57.691 57.271 0.420 RESID 382 (C): CB 32.475 32.475 29.609 2.866 RESID 382 (C): H 8.673 8.673 8.618 0.055 RESID 383 (R): N 129.347 129.347 121.412 7.935 RESID 383 (R): HA 4.021 4.021 4.476 -0.455 RESID 383 (R): C 175.012 175.012 176.900 -1.888 RESID 383 (R): CA 58.686 58.686 58.411 0.275 RESID 383 (R): CB 30.900 30.900 30.449 0.451 RESID 383 (R): H 9.534 9.534 8.869 0.665 RESID 384 (N): N 117.772 117.772 116.550 1.222 RESID 384 (N): HA 4.708 4.708 4.777 -0.069 RESID 384 (N): C 175.656 175.656 174.477 1.179 RESID 384 (N): CA 55.778 55.778 53.868 1.910 RESID 384 (N): CB 39.475 39.475 39.993 -0.518 RESID 384 (N): H 8.840 8.840 8.181 0.659 RESID 385 (C): N 115.876 115.876 115.899 -0.023 RESID 385 (C): HA 5.028 5.028 4.767 0.261 RESID 385 (C): C 175.703 175.703 173.950 1.753 RESID 385 (C): CA 58.112 58.112 57.947 0.165 RESID 385 (C): CB 32.359 32.359 30.957 1.402 RESID 385 (C): H 7.868 7.868 7.580 0.288 RESID 386 (L): N 120.082 120.082 120.422 -0.340 RESID 386 (L): HA 4.313 4.313 4.720 -0.407 RESID 386 (L): C 175.722 175.722 177.064 -1.342 RESID 386 (L): CA 57.009 57.009 55.184 1.825 RESID 386 (L): CB 38.412 38.412 42.211 -3.799 RESID 386 (L): H 8.514 8.514 8.460 0.054 RESID 387 (Q): N 117.579 117.579 119.569 -1.990 RESID 387 (Q): HA 4.776 4.776 4.301 0.475 RESID 387 (Q): C 175.299 175.299 175.594 -0.295 RESID 387 (Q): CA 54.017 54.017 55.593 -1.575 RESID 387 (Q): CB 30.307 30.307 27.413 2.894 RESID 387 (Q): H 8.248 8.248 8.083 0.165 RESID 388 (G): N 106.107 106.107 106.936 -0.829 RESID 388 (G): C 173.693 173.693 174.283 -0.590 RESID 388 (G): CA 46.180 46.180 45.100 1.080 RESID 388 (G): H 8.695 8.695 7.508 1.187 RESID 389 (Y): N 122.514 122.514 117.537 4.977 RESID 389 (Y): HA 3.658 3.658 4.183 -0.525 RESID 389 (Y): C 172.860 172.860 174.178 -1.318 RESID 389 (Y): CA 62.987 62.987 58.206 4.782 RESID 389 (Y): CB 38.052 38.052 37.786 0.266 RESID 389 (Y): H 7.923 7.923 8.260 -0.337 RESID 390 (H): N 120.080 120.080 118.181 1.899 RESID 390 (H): HA 4.708 4.708 4.570 0.138 RESID 390 (H): C 173.235 173.235 174.909 -1.674 RESID 390 (H): CA 51.431 51.431 54.552 -3.121 RESID 390 (H): CB 31.900 31.900 30.337 1.563 RESID 390 (H): H 5.291 5.291 7.958 -2.667 RESID 391 (I): N 117.810 117.810 122.299 -4.489 RESID 391 (I): HA 4.116 4.116 3.964 0.152 RESID 391 (I): C 178.208 178.208 176.149 2.059 RESID 391 (I): CA 60.877 60.877 61.750 -0.873 RESID 391 (I): CB 39.034 39.034 38.147 0.887 RESID 391 (I): H 8.418 8.418 8.408 0.010 RESID 392 (G): N 112.387 112.387 114.979 -2.592 RESID 392 (G): C 173.565 173.565 173.183 0.382 RESID 392 (G): CA 45.258 45.258 44.233 1.024 RESID 392 (G): H 8.654 8.654 8.246 0.408 RESID 393 (E): N 119.098 119.098 119.579 -0.481 RESID 393 (E): HA 4.289 4.289 4.444 -0.155 RESID 393 (E): C 176.899 176.899 175.975 0.924 RESID 393 (E): CA 56.433 56.433 55.625 0.808 RESID 393 (E): CB 30.470 30.470 30.431 0.039 RESID 393 (E): H 8.391 8.391 8.278 0.113 RESID 394 (C): N 122.845 122.845 120.115 2.730 RESID 394 (C): HA 3.766 3.766 4.367 -0.601 RESID 394 (C): C 175.461 175.461 175.207 0.254 RESID 394 (C): CA 59.835 59.835 58.641 1.194 RESID 394 (C): CB 30.761 30.761 27.674 3.087 RESID 394 (C): H 8.474 8.474 8.343 0.131 RESID 395 (L): N 124.403 124.403 122.278 2.125 RESID 395 (L): HA 4.504 4.504 4.609 -0.105 RESID 395 (L): C 175.259 175.259 175.929 -0.670 RESID 395 (L): CA 52.835 52.835 53.603 -0.768 RESID 395 (L): CB 41.436 41.436 41.127 0.309 RESID 395 (L): H 8.418 8.418 7.823 0.595 RESID 396 (P): HA 4.370 4.370 4.648 -0.278 RESID 396 (P): C 177.006 177.006 176.250 0.756 RESID 396 (P): CA 63.096 63.096 62.470 0.626 RESID 396 (P): CB 32.072 32.072 32.950 -0.878 RESID 397 (E): N 121.574 121.574 118.613 2.961 RESID 397 (E): HA 4.225 4.225 4.567 -0.342 RESID 397 (E): C 177.202 177.202 176.166 1.036 RESID 397 (E): CA 57.034 57.034 55.589 1.445 RESID 397 (E): CB 30.263 30.263 31.188 -0.925 RESID 397 (E): H 8.568 8.568 8.482 0.086 RESID 398 (G): N 110.495 110.495 109.943 0.552 RESID 398 (G): C 174.579 174.579 173.410 1.169 RESID 398 (G): CA 45.462 45.462 45.518 -0.056 RESID 398 (G): H 8.515 8.515 8.609 -0.094 RESID 399 (T): N 113.234 113.234 114.561 -1.327 RESID 399 (T): HA 4.398 4.398 4.606 -0.208 RESID 399 (T): C 175.333 175.333 173.473 1.860 RESID 399 (T): CA 62.233 62.233 61.578 0.655 RESID 399 (T): CB 69.833 69.833 69.796 0.037 RESID 399 (T): H 8.090 8.090 8.014 0.076 RESID 400 (G): N 111.479 111.479 110.868 0.611 RESID 400 (G): C 174.048 174.048 172.641 1.407 RESID 400 (G): CA 45.439 45.439 45.837 -0.398 RESID 400 (G): H 8.524 8.524 8.346 0.178 RESID 401 (A): N 123.919 123.919 124.750 -0.831 RESID 401 (A): HA 4.251 4.251 4.770 -0.519 RESID 401 (A): C 177.942 177.942 176.479 1.463 RESID 401 (A): CA 52.730 52.730 52.527 0.203 RESID 401 (A): CB 19.142 19.142 19.461 -0.319 RESID 401 (A): H 8.179 8.179 8.477 -0.298 RESID 402 (S): N 114.904 114.904 116.449 -1.545 RESID 402 (S): HA 4.448 4.448 4.737 -0.289 RESID 402 (S): C 174.426 174.426 173.245 1.181 RESID 402 (S): CA 58.289 58.289 58.467 -0.178 RESID 402 (S): CB 63.772 63.772 64.496 -0.724 RESID 402 (S): H 8.305 8.305 8.525 -0.220 RESID 403 (A): N 125.965 125.965 126.435 -0.470 RESID 403 (A): HA 4.399 4.399 4.510 -0.111 RESID 403 (A): C 177.984 177.984 176.351 1.633 RESID 403 (A): CA 52.655 52.655 51.941 0.714 RESID 403 (A): CB 19.138 19.138 19.985 -0.847 RESID 403 (A): H 8.345 8.345 8.228 0.117 RESID 404 (T): N 112.790 112.790 117.966 -5.176 RESID 404 (T): C 174.420 174.420 174.390 0.030 RESID 404 (T): CA 61.988 61.988 62.264 -0.276 RESID 404 (T): CB 69.688 69.688 69.570 0.118 RESID 404 (T): H 8.118 8.118 8.258 -0.140 RESID 405 (N): N 121.050 121.050 122.540 -1.490 RESID 405 (N): H 8.396 8.396 8.568 -0.172 RESID 407 (C): HA 4.578 4.578 4.531 0.047 RESID 407 (C): C 174.489 174.489 174.642 -0.153 RESID 407 (C): CA 58.713 58.713 59.293 -0.580 RESID 407 (C): CB 28.102 28.102 28.587 -0.485 RESID 408 (E): N 123.021 123.021 126.513 -3.492 RESID 408 (E): C 175.954 175.954 175.446 0.508 RESID 408 (E): CA 56.802 56.802 56.161 0.641 RESID 408 (E): CB 30.328 30.328 30.038 0.290 RESID 408 (E): H 8.415 8.415 8.776 -0.361 RESID 409 (Y): N 121.015 121.015 126.826 -5.811 RESID 409 (Y): HA 4.654 4.654 4.752 -0.098 RESID 409 (Y): C 175.613 175.613 174.993 0.620 RESID 409 (Y): CA 57.669 57.669 57.681 -0.012 RESID 409 (Y): CB 38.825 38.825 39.361 -0.536 RESID 409 (Y): H 8.135 8.135 8.515 -0.380 RESID 410 (T): N 116.975 116.975 120.227 -3.252 RESID 410 (T): HA 4.306 4.306 4.427 -0.121 RESID 410 (T): C 173.846 173.846 174.558 -0.712 RESID 410 (T): CA 61.730 61.730 61.050 0.680 RESID 410 (T): CB 69.914 69.914 70.004 -0.090 RESID 410 (T): H 8.060 8.060 7.994 0.066 RESID 411 (V): N 122.900 122.900 121.088 1.812 RESID 411 (V): HA 4.053 4.053 4.219 -0.166 RESID 411 (V): C 175.275 175.275 175.706 -0.431 RESID 411 (V): CA 61.853 61.853 61.415 0.438 RESID 411 (V): CB 32.976 32.976 32.576 0.400 RESID 411 (V): H 8.089 8.089 7.917 0.172 RESID 412 (D): N 125.924 125.924 121.511 4.413 RESID 412 (D): HA 4.850 4.850 4.753 0.097 RESID 412 (D): CA 51.578 51.578 52.866 -1.288 RESID 412 (D): CB 41.538 41.538 41.107 0.431 RESID 412 (D): H 8.397 8.397 8.368 0.029 RESID 413 (P): HA 4.386 4.386 4.351 0.035 RESID 413 (P): C 177.352 177.352 175.619 1.733 RESID 413 (P): CA 63.910 63.910 62.564 1.346 RESID 413 (P): CB 32.268 32.268 32.166 0.102 RESID 414 (N): N 117.035 117.035 118.557 -1.522 RESID 414 (N): HA 4.677 4.677 4.519 0.158 RESID 414 (N): C 175.532 175.532 174.008 1.524 RESID 414 (N): CA 53.824 53.824 53.447 0.377 RESID 414 (N): CB 38.728 38.728 38.111 0.617 RESID 414 (N): H 8.496 8.496 8.504 -0.008 RESID 415 (R): N 121.000 121.000 124.840 -3.840 RESID 415 (R): HA 4.244 4.244 4.570 -0.326 RESID 415 (R): C 176.243 176.243 174.413 1.830 RESID 415 (R): CA 56.404 56.404 54.853 1.551 RESID 415 (R): CB 30.637 30.637 31.586 -0.949 RESID 415 (R): H 7.804 7.804 8.011 -0.207 RESID 416 (A): N 124.880 124.880 126.644 -1.764 RESID 416 (A): C 177.831 177.831 176.441 1.390 RESID 416 (A): CA 52.957 52.957 52.044 0.913 RESID 416 (A): CB 19.059 19.059 17.751 1.308 RESID 416 (A): H 8.189 8.189 8.693 -0.504 RESID 417 (A): N 122.614 122.614 126.768 -4.154 RESID 417 (A): HA 4.247 4.247 4.500 -0.253 RESID 417 (A): C 178.024 178.024 175.682 2.342 RESID 417 (A): CA 52.789 52.789 51.733 1.056 RESID 417 (A): CB 19.042 19.042 20.951 -1.909 RESID 417 (A): H 8.169 8.169 8.423 -0.254 RESID 418 (E): N 119.500 119.500 121.364 -1.864 RESID 418 (E): HA 4.189 4.189 4.700 -0.511 RESID 418 (E): C 176.266 176.266 175.240 1.026 RESID 418 (E): CA 56.576 56.576 55.837 0.739 RESID 418 (E): CB 30.307 30.307 30.021 0.286 RESID 418 (E): H 8.184 8.184 8.606 -0.422 RESID 419 (A): N 124.643 124.643 127.318 -2.675 RESID 419 (A): HA 4.250 4.250 4.580 -0.330 RESID 419 (A): C 177.488 177.488 176.488 1.000 RESID 419 (A): CA 52.509 52.509 51.662 0.847 RESID 419 (A): CB 19.161 19.161 20.857 -1.696 RESID 419 (A): H 8.135 8.135 8.732 -0.597 RESID 420 (R): N 120.003 120.003 121.667 -1.664 RESID 420 (R): HA 4.293 4.293 4.706 -0.413 RESID 420 (R): C 176.297 176.297 175.227 1.070 RESID 420 (R): CA 55.933 55.933 55.987 -0.054 RESID 420 (R): CB 30.850 30.850 29.251 1.599 RESID 420 (R): H 8.135 8.135 8.575 -0.440 RESID 421 (W): N 122.280 122.280 124.653 -2.373 RESID 421 (W): HA 4.663 4.663 4.888 -0.225 RESID 421 (W): C 175.856 175.856 174.238 1.618 RESID 421 (W): CA 57.404 57.404 56.603 0.801 RESID 421 (W): CB 29.437 29.437 30.700 -1.263 RESID 421 (W): H 8.159 8.159 8.254 -0.095 RESID 422 (D): N 121.980 121.980 119.495 2.485 RESID 422 (D): HA 4.495 4.495 4.499 -0.004 RESID 422 (D): C 176.184 176.184 174.834 1.350 RESID 422 (D): CA 53.899 53.899 53.300 0.599 RESID 422 (D): CB 40.948 40.948 44.396 -3.448 RESID 422 (D): H 8.135 8.135 8.804 -0.669 RESID 423 (E): N 121.990 121.990 120.325 1.665 RESID 423 (E): HA 4.090 4.090 4.397 -0.307 RESID 423 (E): C 176.720 176.720 176.692 0.028 RESID 423 (E): CA 57.169 57.169 57.217 -0.048 RESID 423 (E): CB 30.156 30.156 30.176 -0.020 RESID 423 (E): H 8.153 8.153 8.459 -0.306 RESID 424 (A): N 123.900 123.900 121.445 2.455 RESID 424 (A): HA 4.280 4.280 4.124 0.156 RESID 424 (A): C 178.095 178.095 176.470 1.625 RESID 424 (A): CA 53.017 53.017 52.617 0.400 RESID 424 (A): CB 19.086 19.086 17.617 1.469 RESID 424 (A): H 8.243 8.243 8.171 0.072 RESID 425 (S): N 113.881 113.881 114.725 -0.844 RESID 425 (S): HA 4.387 4.387 4.608 -0.221 RESID 425 (S): C 174.338 174.338 173.916 0.422 RESID 425 (S): CA 58.546 58.546 57.895 0.651 RESID 425 (S): CB 63.784 63.784 63.877 -0.093 RESID 425 (S): H 8.063 8.063 8.048 0.015 RESID 426 (N): N 121.032 121.032 124.315 -3.283 RESID 426 (N): HA 4.706 4.706 4.882 -0.176 RESID 426 (N): C 175.046 175.046 174.704 0.342 RESID 426 (N): CA 53.445 53.445 53.005 0.440 RESID 426 (N): CB 38.847 38.847 39.033 -0.186 RESID 426 (N): H 8.391 8.391 8.670 -0.279 RESID 427 (V): N 119.463 119.463 121.305 -1.842 RESID 427 (V): HA 4.193 4.193 4.468 -0.275 RESID 427 (V): C 176.213 176.213 175.969 0.244 RESID 427 (V): CA 62.449 62.449 60.570 1.879 RESID 427 (V): CB 32.865 32.865 33.072 -0.207 RESID 427 (V): H 7.954 7.954 8.048 -0.094 RESID 428 (T): N 118.226 118.226 121.192 -2.966 RESID 428 (T): HA 4.353 4.353 4.522 -0.169 RESID 428 (T): C 174.361 174.361 173.355 1.006 RESID 428 (T): CA 62.065 62.065 61.971 0.094 RESID 428 (T): CB 69.729 69.729 68.559 1.170 RESID 428 (T): H 8.225 8.225 8.274 -0.049 RESID 429 (I): N 123.910 123.910 125.337 -1.427 RESID 429 (I): HA 4.188 4.188 4.231 -0.043 RESID 429 (I): C 175.774 175.774 175.498 0.276 RESID 429 (I): CA 60.819 60.819 60.199 0.620 RESID 429 (I): CB 38.719 38.719 38.497 0.222 RESID 429 (I): H 8.148 8.148 8.180 -0.032 RESID 430 (K): N 126.453 126.453 123.222 3.231 RESID 430 (K): HA 4.434 4.434 4.032 0.402 RESID 430 (K): C 176.241 176.241 175.693 0.548 RESID 430 (K): CA 55.937 55.937 56.608 -0.671 RESID 430 (K): CB 33.164 33.164 31.505 1.659 RESID 430 (K): H 8.406 8.406 8.710 -0.304 RESID 431 (V): N 122.496 122.496 119.497 2.999 RESID 431 (V): HA 4.280 4.280 3.957 0.323 RESID 431 (V): CA 62.303 62.303 62.846 -0.543 RESID 431 (V): CB 33.132 33.132 32.025 1.107 RESID 431 (V): H 8.312 8.312 8.023 0.289 RESID 432 (S): HA 4.486 4.486 4.573 -0.087 RESID 432 (S): C 173.834 173.834 173.954 -0.120 RESID 432 (S): CA 58.650 58.650 59.386 -0.736 RESID 432 (S): CB 64.152 64.152 63.739 0.413 RESID 433 (T): N 114.706 114.706 113.104 1.602 RESID 433 (T): HA 5.446 5.446 4.552 0.894 RESID 433 (T): C 173.979 173.979 174.482 -0.503 RESID 433 (T): CA 60.412 60.412 61.678 -1.266 RESID 433 (T): CB 71.896 71.896 69.925 1.971 RESID 433 (T): H 7.833 7.833 7.322 0.511 RESID 434 (K): N 122.492 122.492 127.027 -4.535 RESID 434 (K): HA 4.709 4.709 4.914 -0.205 RESID 434 (K): C 173.589 173.589 174.710 -1.121 RESID 434 (K): CA 54.375 54.375 52.723 1.652 RESID 434 (K): CB 36.925 36.925 33.864 3.061 RESID 434 (K): H 8.937 8.937 8.638 0.299 RESID 435 (P): HA 4.267 4.267 4.318 -0.051 RESID 435 (P): C 175.238 175.238 176.408 -1.170 RESID 435 (P): CA 60.923 60.923 62.581 -1.659 RESID 435 (P): CB 31.086 31.086 31.395 -0.309 RESID 436 (C): N 125.422 125.422 125.956 -0.534 RESID 436 (C): HA 3.430 3.430 4.214 -0.784 RESID 436 (C): C 176.770 176.770 175.228 1.542 RESID 436 (C): CA 57.016 57.016 57.287 -0.271 RESID 436 (C): CB 31.698 31.698 28.107 3.591 RESID 436 (C): H 7.768 7.768 8.749 -0.981 RESID 437 (P): HA 3.858 3.858 4.149 -0.291 RESID 437 (P): C 173.608 173.608 175.932 -2.324 RESID 437 (P): CA 64.213 64.213 64.213 0.000 RESID 437 (P): CB 32.449 32.449 31.217 1.232 RESID 438 (K): N 118.600 118.600 118.501 0.099 RESID 438 (K): HA 3.970 3.970 4.097 -0.127 RESID 438 (K): C 176.887 176.887 177.386 -0.499 RESID 438 (K): CA 57.687 57.687 56.838 0.849 RESID 438 (K): CB 33.124 33.124 33.288 -0.163 RESID 438 (K): H 8.390 8.390 7.547 0.843 RESID 439 (C): N 118.950 118.950 116.784 2.166 RESID 439 (C): HA 4.746 4.746 4.745 0.001 RESID 439 (C): C 176.650 176.650 175.314 1.336 RESID 439 (C): CA 59.348 59.348 57.471 1.877 RESID 439 (C): CB 31.196 31.196 28.402 2.794 RESID 439 (C): H 8.357 8.357 7.672 0.685 RESID 440 (R): N 117.200 117.200 119.213 -2.013 RESID 440 (R): HA 3.968 3.968 4.106 -0.138 RESID 440 (R): C 175.253 175.253 175.183 0.070 RESID 440 (R): CA 56.900 56.900 57.172 -0.272 RESID 440 (R): CB 26.041 26.041 28.516 -2.475 RESID 440 (R): H 8.065 8.065 7.904 0.161 RESID 441 (T): N 122.400 122.400 112.420 9.980 RESID 441 (T): HA 4.371 4.371 4.632 -0.261 RESID 441 (T): C 173.702 173.702 173.299 0.403 RESID 441 (T): CA 63.194 63.194 59.361 3.833 RESID 441 (T): CB 68.933 68.933 69.390 -0.457 RESID 441 (T): H 8.643 8.643 7.539 1.104 RESID 442 (P): HA 4.147 4.147 4.363 -0.216 RESID 442 (P): C 176.215 176.215 176.020 0.195 RESID 442 (P): CA 64.197 64.197 62.769 1.428 RESID 442 (P): CB 32.044 32.044 30.971 1.073 RESID 443 (T): N 122.932 122.932 121.974 0.958 RESID 443 (T): HA 4.665 4.665 4.420 0.245 RESID 443 (T): C 172.133 172.133 174.684 -2.551 RESID 443 (T): CA 62.566 62.566 62.494 0.072 RESID 443 (T): CB 71.562 71.562 69.985 1.577 RESID 443 (T): H 9.116 9.116 8.611 0.505 RESID 444 (E): N 126.390 126.390 126.356 0.034 RESID 444 (E): HA 4.942 4.942 4.251 0.691 RESID 444 (E): C 175.292 175.292 175.451 -0.159 RESID 444 (E): CA 55.049 55.049 56.711 -1.662 RESID 444 (E): CB 31.861 31.861 29.855 2.006 RESID 444 (E): H 8.720 8.720 8.840 -0.120 RESID 445 (R): N 123.505 123.505 128.325 -4.820 RESID 445 (R): HA 3.711 3.711 4.347 -0.636 RESID 445 (R): C 175.289 175.289 175.082 0.207 RESID 445 (R): CA 55.856 55.856 55.800 0.056 RESID 445 (R): CB 30.675 30.675 30.647 0.028 RESID 445 (R): H 8.157 8.157 8.349 -0.192 RESID 446 (D): N 126.800 126.800 127.571 -0.771 RESID 446 (D): HA 4.641 4.641 4.824 -0.183 RESID 446 (D): C 176.020 176.020 176.136 -0.116 RESID 446 (D): CA 52.952 52.952 53.592 -0.640 RESID 446 (D): CB 41.400 41.400 42.658 -1.258 RESID 446 (D): H 8.476 8.476 8.335 0.141 RESID 447 (G): N 111.262 111.262 113.929 -2.667 RESID 447 (G): C 174.073 174.073 174.495 -0.422 RESID 447 (G): CA 45.832 45.832 45.877 -0.045 RESID 447 (G): H 8.056 8.056 8.725 -0.669 RESID 448 (G): N 108.655 108.655 109.118 -0.463 RESID 448 (G): C 174.020 174.020 173.766 0.254 RESID 448 (G): CA 45.267 45.267 44.634 0.633 RESID 448 (G): H 8.380 8.380 8.037 0.343 RESID 449 (C): N 120.628 120.628 121.819 -1.191 RESID 449 (C): HA 3.997 3.997 4.253 -0.257 RESID 449 (C): C 174.855 174.855 174.737 0.118 RESID 449 (C): CA 59.291 59.291 59.734 -0.443 RESID 449 (C): CB 28.000 28.000 28.435 -0.435 RESID 449 (C): H 7.832 7.832 7.616 0.216 RESID 450 (M): N 123.947 123.947 126.266 -2.319 RESID 450 (M): HA 4.551 4.551 4.257 0.294 RESID 450 (M): C 174.658 174.658 175.116 -0.458 RESID 450 (M): CA 54.970 54.970 56.385 -1.415 RESID 450 (M): CB 34.100 34.100 32.856 1.244 RESID 450 (M): H 8.916 8.916 8.339 0.577 RESID 451 (H): N 120.490 120.490 119.540 0.950 RESID 451 (H): HA 3.679 3.679 4.464 -0.785 RESID 451 (H): C 172.443 172.443 173.718 -1.275 RESID 451 (H): CA 53.812 53.812 54.253 -0.441 RESID 451 (H): CB 28.900 28.900 29.979 -1.079 RESID 451 (H): H 7.557 7.557 7.363 0.194 RESID 452 (M): N 128.800 128.800 127.191 1.609 RESID 452 (M): HA 4.320 4.320 4.417 -0.097 RESID 452 (M): C 175.479 175.479 174.002 1.477 RESID 452 (M): CA 52.589 52.589 53.072 -0.483 RESID 452 (M): CB 28.074 28.074 31.829 -3.755 RESID 452 (M): H 9.087 9.087 8.003 1.084 RESID 453 (V): N 122.200 122.200 124.422 -2.222 RESID 453 (V): HA 4.794 4.794 4.312 0.482 RESID 453 (V): C 175.476 175.476 175.177 0.299 RESID 453 (V): CA 61.380 61.380 61.300 0.080 RESID 453 (V): CB 33.089 33.089 32.522 0.567 RESID 453 (V): H 8.016 8.016 8.370 -0.354 RESID 454 (C): N 130.353 130.353 128.946 1.407 RESID 454 (C): HA 4.595 4.595 4.712 -0.117 RESID 454 (C): C 177.833 177.833 174.697 3.136 RESID 454 (C): CA 61.571 61.571 58.843 2.728 RESID 454 (C): CB 32.045 32.045 26.232 5.813 RESID 454 (C): H 8.989 8.989 9.072 -0.083 RESID 455 (T): N 119.000 119.000 122.306 -3.306 RESID 455 (T): HA 4.393 4.393 4.373 0.020 RESID 455 (T): C 175.264 175.264 173.782 1.482 RESID 455 (T): CA 61.644 61.644 62.002 -0.358 RESID 455 (T): CB 69.400 69.400 68.552 0.848 RESID 455 (T): H 8.533 8.533 8.358 0.175 RESID 456 (R): N 128.900 128.900 127.231 1.669 RESID 456 (R): HA 4.225 4.225 4.564 -0.339 RESID 456 (R): C 177.782 177.782 174.937 2.845 RESID 456 (R): CA 56.950 56.950 54.482 2.468 RESID 456 (R): CB 30.050 30.050 33.752 -3.702 RESID 456 (R): H 9.036 9.036 7.833 1.203 RESID 457 (A): N 133.152 133.152 126.994 6.158 RESID 457 (A): HA 4.146 4.146 4.254 -0.108 RESID 457 (A): C 178.757 178.757 177.628 1.129 RESID 457 (A): CA 53.929 53.929 52.906 1.023 RESID 457 (A): CB 17.710 17.710 17.766 -0.056 RESID 457 (A): H 9.042 9.042 8.754 0.288 RESID 458 (G): N 111.200 111.200 110.395 0.805 RESID 458 (G): C 173.558 173.558 174.334 -0.776 RESID 458 (G): CA 45.436 45.436 44.730 0.706 RESID 458 (G): H 8.830 8.830 8.395 0.435 RESID 459 (C): N 123.040 123.040 120.075 2.965 RESID 459 (C): HA 4.622 4.622 5.119 -0.497 RESID 459 (C): C 176.591 176.591 174.938 1.653 RESID 459 (C): CA 60.499 60.499 59.213 1.286 RESID 459 (C): CB 30.174 30.174 29.221 0.953 RESID 459 (C): H 8.042 8.042 8.395 -0.353 RESID 460 (G): N 104.500 104.500 111.226 -6.726 RESID 460 (G): C 173.716 173.716 174.024 -0.308 RESID 460 (G): CA 46.008 46.008 45.776 0.232 RESID 460 (G): H 7.705 7.705 8.155 -0.450 RESID 461 (F): N 124.949 124.949 121.137 3.812 RESID 461 (F): HA 4.580 4.580 4.585 -0.005 RESID 461 (F): C 174.447 174.447 174.244 0.203 RESID 461 (F): CA 59.946 59.946 58.068 1.878 RESID 461 (F): CB 41.300 41.300 40.755 0.545 RESID 461 (F): H 8.947 8.947 7.667 1.280 RESID 462 (E): N 125.272 125.272 128.021 -2.749 RESID 462 (E): HA 5.721 5.721 5.199 0.522 RESID 462 (E): C 176.067 176.067 175.276 0.791 RESID 462 (E): CA 54.624 54.624 55.127 -0.502 RESID 462 (E): CB 31.255 31.255 31.710 -0.455 RESID 462 (E): H 7.799 7.799 8.477 -0.678 RESID 463 (W): N 121.524 121.524 120.753 0.771 RESID 463 (W): HA 5.506 5.506 5.524 -0.018 RESID 463 (W): C 172.844 172.844 174.720 -1.876 RESID 463 (W): CA 53.771 53.771 54.841 -1.070 RESID 463 (W): CB 31.736 31.736 31.372 0.364 RESID 463 (W): H 9.300 9.300 8.606 0.694 RESID 464 (C): N 120.868 120.868 121.967 -1.099 RESID 464 (C): HA 5.416 5.416 4.834 0.582 RESID 464 (C): C 177.213 177.213 176.409 0.804 RESID 464 (C): CA 57.776 57.776 59.355 -1.579 RESID 464 (C): CB 32.930 32.930 29.299 3.631 RESID 464 (C): H 8.752 8.752 9.270 -0.518 RESID 465 (W): N 131.209 131.209 128.125 3.084 RESID 465 (W): HA 4.427 4.427 4.444 -0.017 RESID 465 (W): C 176.051 176.051 175.918 0.133 RESID 465 (W): CA 60.763 60.763 60.087 0.676 RESID 465 (W): CB 31.126 31.126 29.698 1.428 RESID 465 (W): H 9.809 9.809 8.277 1.532 RESID 466 (V): N 118.233 118.233 115.835 2.398 RESID 466 (V): HA 3.624 3.624 3.503 0.121 RESID 466 (V): C 178.943 178.943 176.293 2.650 RESID 466 (V): CA 65.602 65.602 64.349 1.253 RESID 466 (V): CB 33.172 33.172 32.311 0.861 RESID 466 (V): H 8.627 8.627 7.580 1.047 RESID 467 (C): HA 3.431 3.431 4.819 -1.388 RESID 467 (C): CA 56.999 56.999 56.064 0.935 RESID 467 (C): CB 31.870 31.870 26.485 5.385 RESID 467 (C): H 7.820 7.820 8.018 -0.198 RESID 468 (Q): HA 4.036 4.036 4.989 -0.953 RESID 468 (Q): CA 58.051 58.051 56.864 1.188 RESID 468 (Q): CB 26.476 26.476 28.776 -2.300 RESID 469 (T): HA 4.685 4.685 4.651 0.034 RESID 469 (T): C 173.351 173.351 172.667 0.684 RESID 469 (T): CA 59.176 59.176 60.069 -0.893 RESID 469 (T): CB 71.775 71.775 71.325 0.450 RESID 470 (E): N 120.940 120.940 120.993 -0.053 RESID 470 (E): HA 4.293 4.293 4.427 -0.134 RESID 470 (E): C 175.539 175.539 176.575 -1.036 RESID 470 (E): CA 57.015 57.015 56.139 0.876 RESID 470 (E): CB 29.965 29.965 31.200 -1.235 RESID 470 (E): H 8.912 8.912 8.643 0.269 RESID 471 (W): N 126.998 126.998 129.849 -2.851 RESID 471 (W): HA 4.293 4.293 4.407 -0.114 RESID 471 (W): C 175.408 175.408 175.043 0.365 RESID 471 (W): CA 58.220 58.220 59.277 -1.057 RESID 471 (W): CB 29.500 29.500 29.349 0.151 RESID 471 (W): H 8.350 8.350 8.225 0.125 RESID 472 (T): N 117.480 117.480 118.104 -0.624 RESID 472 (T): HA 4.444 4.444 4.242 0.202 RESID 472 (T): CA 58.930 58.930 59.902 -0.972 RESID 472 (T): H 8.069 8.069 7.128 0.941 RESID 473 (R): HA 3.773 3.773 3.886 -0.113 RESID 473 (R): C 178.053 178.053 178.365 -0.312 RESID 473 (R): CA 58.088 58.088 58.311 -0.223 RESID 473 (R): CB 29.426 29.426 30.014 -0.588 RESID 474 (D): N 119.900 119.900 121.338 -1.438 RESID 474 (D): HA 4.215 4.215 4.363 -0.148 RESID 474 (D): C 178.197 178.197 176.548 1.649 RESID 474 (D): CA 56.802 56.802 56.964 -0.162 RESID 474 (D): CB 40.182 40.182 40.835 -0.653 RESID 474 (D): H 7.718 7.718 7.962 -0.244 RESID 475 (C): N 121.000 121.000 117.837 3.163 RESID 475 (C): HA 3.367 3.367 4.534 -1.167 RESID 475 (C): CA 64.533 64.533 57.331 7.202 RESID 475 (C): CB 29.092 29.092 25.936 3.155 RESID 475 (C): H 6.953 6.953 8.330 -1.377 RESID 476 (M): HA 4.021 4.021 3.983 0.038 RESID 476 (M): CA 58.010 58.010 56.959 1.051 RESID 476 (M): CB 32.550 32.550 33.103 -0.554 RESID 477 (G): N 111.938 111.938 104.216 7.722 RESID 477 (G): C 174.406 174.406 173.736 0.670 RESID 477 (G): CA 45.616 45.616 44.684 0.933 RESID 477 (G): H 9.155 9.155 7.890 1.265 RESID 478 (A): N 121.900 121.900 123.946 -2.046 RESID 478 (A): HA 4.291 4.291 4.276 0.015 RESID 478 (A): C 178.196 178.196 178.157 0.039 RESID 478 (A): CA 53.440 53.440 54.002 -0.562 RESID 478 (A): CB 20.390 20.390 19.347 1.043 RESID 478 (A): H 7.347 7.347 8.251 -0.904 RESID 479 (H): N 115.200 115.200 111.615 3.585 RESID 479 (H): HA 4.903 4.903 4.842 0.061 RESID 479 (H): C 173.325 173.325 175.426 -2.101 RESID 479 (H): CA 54.526 54.526 54.767 -0.241 RESID 479 (H): CB 27.600 27.600 30.203 -2.603 RESID 479 (H): H 8.297 8.297 7.515 0.782 RESID 480 (W): N 121.780 121.780 121.934 -0.154 RESID 480 (W): HA 4.295 4.295 4.498 -0.203 RESID 480 (W): C 175.568 175.568 176.049 -0.481 RESID 480 (W): CA 58.358 58.358 58.788 -0.430 RESID 480 (W): CB 29.550 29.550 29.642 -0.092 RESID 480 (W): H 8.081 8.081 7.881 0.200 RESID 481 (F): HA 4.845 4.845 4.548 0.297 RESID 481 (F): C 175.126 175.126 175.126 0.000 RESID 481 (F): CA 56.471 56.471 58.491 -2.020 RESID 481 (F): CB 41.006 41.006 39.126 1.880 N HA C CA CB H RESID 344 (Y): 4.281 -0.258 1.239 1.523 0.235 -0.018 RESID 345 (V): -3.466 0.025 0.081 -0.126 1.097 -0.508 RESID 346 (L): -4.476 -0.590 1.360 1.515 0.224 -0.329 RESID 347 (Q): -3.014 -0.226 1.462 0.232 -1.167 -0.226 RESID 348 (A): -2.141 -0.282 1.531 1.115 -0.841 -0.399 RESID 349 (G): -1.316 ----- 0.007 0.131 ----- -0.173 RESID 350 (G): -1.119 ----- -0.428 0.765 ----- 0.636 RESID 351 (V): 0.970 -0.086 -1.606 -0.339 0.154 0.017 RESID 352 (L): 5.564 0.150 0.729 -0.442 -2.000 -0.196 RESID 353 (C): 3.531 -0.122 1.955 0.175 4.411 0.300 RESID 354 (P): ----- 0.202 1.652 -0.014 1.544 ----- RESID 355 (Q): 7.774 -0.248 0.453 1.945 -0.729 1.739 RESID 357 (G): ----- ----- -1.640 0.024 ----- ----- RESID 358 (C): 6.435 -0.185 0.826 2.159 -0.206 0.578 RESID 359 (G): -2.822 ----- -0.937 0.764 ----- -0.827 RESID 360 (M): 1.871 -0.025 -0.560 -0.200 -0.051 0.033 RESID 361 (G): 4.722 ----- 0.358 1.419 ----- 0.459 RESID 362 (L): 1.056 -0.215 0.640 0.916 1.126 -0.109 RESID 363 (L): -3.304 0.035 0.083 0.217 0.007 -0.301 RESID 364 (V): -7.331 0.442 -0.162 -2.085 2.346 -0.254 RESID 365 (E): -1.971 0.068 -0.920 0.226 0.070 0.629 RESID 366 (P): ----- -0.028 0.540 -0.193 0.160 ----- RESID 367 (D): 0.102 -0.119 -0.484 1.700 0.679 0.218 RESID 368 (C): -3.376 0.248 -0.982 -1.398 -0.238 -0.392 RESID 369 (R): ----- -0.290 -0.636 2.240 2.154 ----- RESID 370 (K): 1.034 0.488 1.080 0.867 -0.633 0.457 RESID 371 (V): 1.954 0.024 -0.623 -0.167 -0.214 0.575 RESID 372 (T): -3.152 0.226 0.960 0.071 -1.178 0.039 RESID 373 (C): 6.405 0.310 0.948 -0.556 3.091 0.284 RESID 374 (Q): 1.003 -0.312 -0.107 0.611 0.603 -0.697 RESID 375 (N): -1.044 0.015 -0.606 -0.106 0.321 0.450 RESID 376 (G): 1.179 ----- 0.062 0.943 ----- -0.619 RESID 377 (C): 12.834 -0.226 2.553 2.672 3.277 1.684 RESID 378 (G): 5.635 ----- 0.885 0.378 ----- 0.712 RESID 379 (Y): 0.908 -0.265 0.013 1.554 -1.455 0.923 RESID 380 (V): -4.650 -0.103 1.445 0.115 -0.842 -0.888 RESID 381 (F): -0.498 0.102 -0.182 -0.285 1.103 1.800 RESID 382 (C): 0.105 -0.059 1.136 0.420 2.866 0.055 RESID 383 (R): 7.935 -0.455 -1.888 0.275 0.451 0.665 RESID 384 (N): 1.222 -0.069 1.179 1.910 -0.518 0.659 RESID 385 (C): -0.023 0.261 1.753 0.165 1.402 0.288 RESID 386 (L): -0.340 -0.407 -1.342 1.825 -3.799 0.054 RESID 387 (Q): -1.990 0.475 -0.295 -1.575 2.894 0.165 RESID 388 (G): -0.829 ----- -0.590 1.080 ----- 1.187 RESID 389 (Y): 4.977 -0.525 -1.318 4.782 0.266 -0.337 RESID 390 (H): 1.899 0.138 -1.674 -3.121 1.563 -2.667 RESID 391 (I): -4.489 0.152 2.059 -0.873 0.887 0.010 RESID 392 (G): -2.592 ----- 0.382 1.024 ----- 0.408 RESID 393 (E): -0.481 -0.155 0.924 0.808 0.039 0.113 RESID 394 (C): 2.730 -0.601 0.254 1.194 3.087 0.131 RESID 395 (L): 2.125 -0.105 -0.670 -0.768 0.309 0.595 RESID 396 (P): ----- -0.278 0.756 0.626 -0.878 ----- RESID 397 (E): 2.961 -0.342 1.036 1.445 -0.925 0.086 RESID 398 (G): 0.552 ----- 1.169 -0.056 ----- -0.094 RESID 399 (T): -1.327 -0.208 1.860 0.655 0.037 0.076 RESID 400 (G): 0.611 ----- 1.407 -0.398 ----- 0.178 RESID 401 (A): -0.831 -0.519 1.463 0.203 -0.319 -0.298 RESID 402 (S): -1.545 -0.289 1.181 -0.178 -0.724 -0.220 RESID 403 (A): -0.470 -0.111 1.633 0.714 -0.847 0.117 RESID 404 (T): -5.176 ----- 0.030 -0.276 0.118 -0.140 RESID 405 (N): -1.490 ----- ----- ----- ----- -0.172 RESID 407 (C): ----- 0.047 -0.153 -0.580 -0.485 ----- RESID 408 (E): -3.492 ----- 0.508 0.641 0.290 -0.361 RESID 409 (Y): -5.811 -0.098 0.620 -0.012 -0.536 -0.380 RESID 410 (T): -3.252 -0.121 -0.712 0.680 -0.090 0.066 RESID 411 (V): 1.812 -0.166 -0.431 0.438 0.400 0.172 RESID 412 (D): 4.413 0.097 ----- -1.288 0.431 0.029 RESID 413 (P): ----- 0.035 1.733 1.346 0.102 ----- RESID 414 (N): -1.522 0.158 1.524 0.377 0.617 -0.008 RESID 415 (R): -3.840 -0.326 1.830 1.551 -0.949 -0.207 RESID 416 (A): -1.764 ----- 1.390 0.913 1.308 -0.504 RESID 417 (A): -4.154 -0.253 2.342 1.056 -1.909 -0.254 RESID 418 (E): -1.864 -0.511 1.026 0.739 0.286 -0.422 RESID 419 (A): -2.675 -0.330 1.000 0.847 -1.696 -0.597 RESID 420 (R): -1.664 -0.413 1.070 -0.054 1.599 -0.440 RESID 421 (W): -2.373 -0.225 1.618 0.801 -1.263 -0.095 RESID 422 (D): 2.485 -0.004 1.350 0.599 -3.448 -0.669 RESID 423 (E): 1.665 -0.307 0.028 -0.048 -0.020 -0.306 RESID 424 (A): 2.455 0.156 1.625 0.400 1.469 0.072 RESID 425 (S): -0.844 -0.221 0.422 0.651 -0.093 0.015 RESID 426 (N): -3.283 -0.176 0.342 0.440 -0.186 -0.279 RESID 427 (V): -1.842 -0.275 0.244 1.879 -0.207 -0.094 RESID 428 (T): -2.966 -0.169 1.006 0.094 1.170 -0.049 RESID 429 (I): -1.427 -0.043 0.276 0.620 0.222 -0.032 RESID 430 (K): 3.231 0.402 0.548 -0.671 1.659 -0.304 RESID 431 (V): 2.999 0.323 ----- -0.543 1.107 0.289 RESID 432 (S): ----- -0.087 -0.120 -0.736 0.413 ----- RESID 433 (T): 1.602 0.894 -0.503 -1.266 1.971 0.511 RESID 434 (K): -4.535 -0.205 -1.121 1.652 3.061 0.299 RESID 435 (P): ----- -0.051 -1.170 -1.659 -0.309 ----- RESID 436 (C): -0.534 -0.784 1.542 -0.271 3.591 -0.981 RESID 437 (P): ----- -0.291 -2.324 0.000 1.232 ----- RESID 438 (K): 0.099 -0.127 -0.499 0.849 -0.163 0.843 RESID 439 (C): 2.166 0.001 1.336 1.877 2.794 0.685 RESID 440 (R): -2.013 -0.138 0.070 -0.272 -2.475 0.161 RESID 441 (T): 9.980 -0.261 0.403 3.833 -0.457 1.104 RESID 442 (P): ----- -0.216 0.195 1.428 1.073 ----- RESID 443 (T): 0.958 0.245 -2.551 0.072 1.577 0.505 RESID 444 (E): 0.034 0.691 -0.159 -1.662 2.006 -0.120 RESID 445 (R): -4.820 -0.636 0.207 0.056 0.028 -0.192 RESID 446 (D): -0.771 -0.183 -0.116 -0.640 -1.258 0.141 RESID 447 (G): -2.667 ----- -0.422 -0.045 ----- -0.669 RESID 448 (G): -0.463 ----- 0.254 0.633 ----- 0.343 RESID 449 (C): -1.191 -0.257 0.118 -0.443 -0.435 0.216 RESID 450 (M): -2.319 0.294 -0.458 -1.415 1.244 0.577 RESID 451 (H): 0.950 -0.785 -1.275 -0.441 -1.079 0.194 RESID 452 (M): 1.609 -0.097 1.477 -0.483 -3.755 1.084 RESID 453 (V): -2.222 0.482 0.299 0.080 0.567 -0.354 RESID 454 (C): 1.407 -0.117 3.136 2.728 5.813 -0.083 RESID 455 (T): -3.306 0.020 1.482 -0.358 0.848 0.175 RESID 456 (R): 1.669 -0.339 2.845 2.468 -3.702 1.203 RESID 457 (A): 6.158 -0.108 1.129 1.023 -0.056 0.288 RESID 458 (G): 0.805 ----- -0.776 0.706 ----- 0.435 RESID 459 (C): 2.965 -0.497 1.653 1.286 0.953 -0.353 RESID 460 (G): -6.726 ----- -0.308 0.232 ----- -0.450 RESID 461 (F): 3.812 -0.005 0.203 1.878 0.545 1.280 RESID 462 (E): -2.749 0.522 0.791 -0.502 -0.455 -0.678 RESID 463 (W): 0.771 -0.018 -1.876 -1.070 0.364 0.694 RESID 464 (C): -1.099 0.582 0.804 -1.579 3.631 -0.518 RESID 465 (W): 3.084 -0.017 0.133 0.676 1.428 1.532 RESID 466 (V): 2.398 0.121 2.650 1.253 0.861 1.047 RESID 467 (C): ----- -1.388 ----- 0.935 5.385 -0.198 RESID 468 (Q): ----- -0.953 ----- 1.188 -2.300 ----- RESID 469 (T): ----- 0.034 0.684 -0.893 0.450 ----- RESID 470 (E): -0.053 -0.134 -1.036 0.876 -1.235 0.269 RESID 471 (W): -2.851 -0.114 0.365 -1.057 0.151 0.125 RESID 472 (T): -0.624 0.202 ----- -0.972 ----- 0.941 RESID 473 (R): ----- -0.113 -0.312 -0.223 -0.588 ----- RESID 474 (D): -1.438 -0.148 1.649 -0.162 -0.653 -0.244 RESID 475 (C): 3.163 -1.167 ----- 7.202 3.155 -1.377 RESID 476 (M): ----- 0.038 ----- 1.051 -0.554 ----- RESID 477 (G): 7.722 ----- 0.670 0.933 ----- 1.265 RESID 478 (A): -2.046 0.015 0.039 -0.562 1.043 -0.904 RESID 479 (H): 3.585 0.061 -2.101 -0.241 -2.603 0.782 RESID 480 (W): -0.154 -0.203 -0.481 -0.430 -0.092 0.200 RESID 481 (F): ----- 0.297 0.000 -2.020 1.880 ----- DATA CS_STAT_INFO N RMS: 3.430 ppm Count: 120 Average Difference: -0.112 +/- 3.442 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 146 Average Difference: 0.076 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.167 ppm Count: 129 Average Difference: -0.371 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.333 ppm Count: 136 Average Difference: -0.411 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.703 ppm Count: 119 Average Difference: -0.354 +/- 1.673 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 121 Average Difference: -0.096 +/- 0.635 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 122.830 -1.785 RESID 343 (E): HA 4.165 4.165 4.675 -0.510 RESID 343 (E): C 176.529 176.529 175.698 0.831 RESID 343 (E): CA 57.162 57.162 55.554 1.608 RESID 343 (E): CB 30.204 30.204 31.460 -1.256 RESID 343 (E): H 8.293 8.293 8.449 -0.156 RESID 344 (Y): N 121.000 121.000 121.941 -0.941 RESID 344 (Y): HA 4.538 4.538 4.512 0.026 RESID 344 (Y): C 175.897 175.897 175.750 0.147 RESID 344 (Y): CA 58.179 58.179 57.534 0.645 RESID 344 (Y): CB 38.600 38.600 37.616 0.984 RESID 344 (Y): H 8.040 8.040 8.731 -0.691 RESID 345 (V): N 121.900 121.900 123.771 -1.871 RESID 345 (V): HA 3.939 3.939 4.067 -0.128 RESID 345 (V): C 176.143 176.143 176.132 0.011 RESID 345 (V): CA 62.867 62.867 62.761 0.106 RESID 345 (V): CB 32.799 32.799 31.591 1.208 RESID 345 (V): H 7.856 7.856 8.083 -0.227 RESID 346 (L): N 124.950 124.950 125.982 -1.032 RESID 346 (L): HA 4.243 4.243 4.976 -0.733 RESID 346 (L): C 177.747 177.747 174.892 2.855 RESID 346 (L): CA 55.500 55.500 54.230 1.270 RESID 346 (L): CB 42.252 42.252 44.843 -2.591 RESID 346 (L): H 8.127 8.127 8.373 -0.246 RESID 347 (Q): N 121.452 121.452 121.142 0.310 RESID 347 (Q): HA 4.286 4.286 4.977 -0.691 RESID 347 (Q): C 175.833 175.833 173.983 1.850 RESID 347 (Q): CA 55.988 55.988 55.407 0.581 RESID 347 (Q): CB 29.375 29.375 31.535 -2.160 RESID 347 (Q): H 8.270 8.270 9.181 -0.911 RESID 348 (A): N 124.466 124.466 126.661 -2.195 RESID 348 (A): HA 4.321 4.321 4.620 -0.299 RESID 348 (A): C 177.929 177.929 177.049 0.880 RESID 348 (A): CA 52.703 52.703 51.815 0.888 RESID 348 (A): CB 19.002 19.002 19.501 -0.499 RESID 348 (A): H 8.227 8.227 8.603 -0.376 RESID 349 (G): N 108.193 108.193 106.771 1.422 RESID 349 (G): C 174.269 174.269 173.910 0.359 RESID 349 (G): CA 45.227 45.227 44.825 0.402 RESID 349 (G): H 8.298 8.298 8.262 0.036 RESID 350 (G): N 108.073 108.073 107.473 0.600 RESID 350 (G): C 172.979 172.979 172.924 0.055 RESID 350 (G): CA 44.935 44.935 45.328 -0.393 RESID 350 (G): H 8.156 8.156 7.964 0.192 RESID 351 (V): N 119.058 119.058 119.117 -0.059 RESID 351 (V): HA 4.416 4.416 4.581 -0.165 RESID 351 (V): C 173.412 173.412 174.982 -1.570 RESID 351 (V): CA 60.663 60.663 60.556 0.107 RESID 351 (V): CB 34.866 34.866 35.556 -0.690 RESID 351 (V): H 8.541 8.541 8.611 -0.070 RESID 352 (L): N 125.800 125.800 120.237 5.563 RESID 352 (L): HA 4.765 4.765 4.701 0.064 RESID 352 (L): C 176.218 176.218 175.874 0.344 RESID 352 (L): CA 53.341 53.341 53.253 0.088 RESID 352 (L): CB 42.706 42.706 44.534 -1.828 RESID 352 (L): H 8.151 8.151 8.211 -0.060 RESID 353 (C): N 126.825 126.825 122.384 4.441 RESID 353 (C): HA 4.107 4.107 4.155 -0.048 RESID 353 (C): C 176.655 176.655 174.802 1.853 RESID 353 (C): CA 57.731 57.731 57.774 -0.043 RESID 353 (C): CB 31.865 31.865 27.425 4.440 RESID 353 (C): H 8.794 8.794 8.527 0.267 RESID 354 (P): HA 4.420 4.420 4.205 0.215 RESID 354 (P): C 177.512 177.512 176.071 1.441 RESID 354 (P): CA 62.992 62.992 63.408 -0.416 RESID 354 (P): CB 32.567 32.567 31.442 1.125 RESID 355 (Q): N 126.800 126.800 118.910 7.890 RESID 355 (Q): HA 4.275 4.275 4.502 -0.227 RESID 355 (Q): C 175.516 175.516 175.051 0.465 RESID 355 (Q): CA 54.793 54.793 52.892 1.901 RESID 355 (Q): CB 28.547 28.547 29.256 -0.709 RESID 355 (Q): H 9.033 9.033 7.330 1.703 RESID 357 (G): C 173.229 173.229 174.155 -0.926 RESID 357 (G): CA 45.254 45.254 44.621 0.633 RESID 358 (C): N 123.500 123.500 118.713 4.787 RESID 358 (C): HA 4.533 4.533 4.934 -0.401 RESID 358 (C): C 176.157 176.157 175.472 0.685 RESID 358 (C): CA 60.268 60.268 58.922 1.346 RESID 358 (C): CB 29.375 29.375 29.338 0.037 RESID 358 (C): H 7.720 7.720 7.577 0.143 RESID 359 (G): N 104.400 104.400 110.161 -5.761 RESID 359 (G): C 174.080 174.080 175.113 -1.033 RESID 359 (G): CA 46.064 46.064 46.445 -0.381 RESID 359 (G): H 7.756 7.756 8.359 -0.603 RESID 360 (M): N 121.300 121.300 119.030 2.270 RESID 360 (M): HA 4.343 4.343 4.276 0.067 RESID 360 (M): C 175.641 175.641 177.128 -1.487 RESID 360 (M): CA 55.923 55.923 57.242 -1.319 RESID 360 (M): CB 33.091 33.091 33.788 -0.697 RESID 360 (M): H 8.229 8.229 7.516 0.713 RESID 361 (G): N 109.000 109.000 104.345 4.655 RESID 361 (G): C 173.774 173.774 172.894 0.880 RESID 361 (G): CA 45.838 45.838 44.766 1.072 RESID 361 (G): H 8.347 8.347 7.885 0.462 RESID 362 (L): N 126.725 126.725 125.254 1.471 RESID 362 (L): HA 4.675 4.675 4.891 -0.216 RESID 362 (L): C 175.865 175.865 175.648 0.217 RESID 362 (L): CA 54.190 54.190 53.115 1.075 RESID 362 (L): CB 44.050 44.050 44.480 -0.430 RESID 362 (L): H 8.935 8.935 9.009 -0.074 RESID 363 (L): N 123.742 123.742 126.893 -3.151 RESID 363 (L): HA 4.677 4.677 4.554 0.123 RESID 363 (L): C 176.162 176.162 175.556 0.606 RESID 363 (L): CA 54.342 54.342 54.550 -0.208 RESID 363 (L): CB 42.210 42.210 41.695 0.515 RESID 363 (L): H 8.481 8.481 8.795 -0.314 RESID 364 (V): N 120.980 120.980 127.932 -6.952 RESID 364 (V): HA 4.397 4.397 4.306 0.091 RESID 364 (V): C 175.592 175.592 175.394 0.198 RESID 364 (V): CA 60.460 60.460 61.190 -0.730 RESID 364 (V): CB 34.125 34.125 32.733 1.392 RESID 364 (V): H 8.155 8.155 8.120 0.035 RESID 365 (E): N 126.950 126.950 127.931 -0.981 RESID 365 (E): HA 4.610 4.610 4.471 0.139 RESID 365 (E): C 175.427 175.427 176.464 -1.037 RESID 365 (E): CA 54.551 54.551 54.883 -0.332 RESID 365 (E): CB 29.780 29.780 29.128 0.652 RESID 365 (E): H 8.900 8.900 8.684 0.216 RESID 366 (P): HA 4.262 4.262 4.109 0.153 RESID 366 (P): C 177.013 177.013 177.756 -0.743 RESID 366 (P): CA 64.463 64.463 65.605 -1.142 RESID 366 (P): CB 32.048 32.048 31.763 0.285 RESID 367 (D): N 115.459 115.459 114.666 0.793 RESID 367 (D): HA 4.495 4.495 4.575 -0.080 RESID 367 (D): C 175.123 175.123 175.691 -0.568 RESID 367 (D): CA 54.503 54.503 53.821 0.682 RESID 367 (D): CB 40.123 40.123 40.158 -0.035 RESID 367 (D): H 8.439 8.439 8.905 -0.466 RESID 368 (C): N 118.700 118.700 120.759 -2.059 RESID 368 (C): HA 4.570 4.570 4.462 0.108 RESID 368 (C): C 173.806 173.806 174.652 -0.846 RESID 368 (C): CA 58.581 58.581 59.349 -0.768 RESID 368 (C): CB 28.450 28.450 29.584 -1.134 RESID 368 (C): H 7.515 7.515 7.741 -0.226 RESID 369 (R): HA 4.265 4.265 4.430 -0.165 RESID 369 (R): C 174.908 174.908 174.878 0.030 RESID 369 (R): CA 57.669 57.669 53.946 3.723 RESID 369 (R): CB 32.274 32.274 29.277 2.997 RESID 370 (K): N 121.022 121.022 121.148 -0.126 RESID 370 (K): HA 4.170 4.170 4.699 -0.529 RESID 370 (K): C 174.868 174.868 174.831 0.037 RESID 370 (K): CA 56.554 56.554 55.507 1.047 RESID 370 (K): CB 33.140 33.140 34.796 -1.656 RESID 370 (K): H 7.740 7.740 7.428 0.312 RESID 371 (V): N 128.362 128.362 121.481 6.881 RESID 371 (V): HA 4.133 4.133 4.456 -0.323 RESID 371 (V): C 173.402 173.402 174.557 -1.155 RESID 371 (V): CA 60.777 60.777 61.340 -0.563 RESID 371 (V): CB 33.000 33.000 33.892 -0.892 RESID 371 (V): H 8.647 8.647 8.377 0.270 RESID 372 (T): N 119.667 119.667 117.947 1.720 RESID 372 (T): HA 5.032 5.032 4.654 0.378 RESID 372 (T): C 174.339 174.339 173.857 0.482 RESID 372 (T): CA 60.881 60.881 61.763 -0.882 RESID 372 (T): CB 70.471 70.471 71.159 -0.688 RESID 372 (T): H 8.087 8.087 8.152 -0.065 RESID 373 (C): N 132.554 132.554 127.124 5.430 RESID 373 (C): HA 4.802 4.802 4.604 0.198 RESID 373 (C): C 176.791 176.791 175.939 0.852 RESID 373 (C): CA 58.504 58.504 59.060 -0.556 RESID 373 (C): CB 28.311 28.311 24.981 3.330 RESID 373 (C): H 9.322 9.322 9.391 -0.069 RESID 374 (Q): N 125.890 125.890 124.639 1.251 RESID 374 (Q): HA 4.000 4.000 4.340 -0.340 RESID 374 (Q): C 176.827 176.827 176.822 0.005 RESID 374 (Q): CA 58.300 58.300 57.309 0.990 RESID 374 (Q): CB 29.664 29.664 28.533 1.131 RESID 374 (Q): H 7.856 7.856 8.316 -0.460 RESID 375 (N): N 115.342 115.342 116.154 -0.812 RESID 375 (N): HA 4.887 4.887 4.758 0.129 RESID 375 (N): C 174.049 174.049 174.976 -0.927 RESID 375 (N): CA 53.047 53.047 53.230 -0.182 RESID 375 (N): CB 38.916 38.916 39.246 -0.330 RESID 375 (N): H 8.913 8.913 8.303 0.610 RESID 376 (G): N 109.098 109.098 107.265 1.833 RESID 376 (G): C 174.110 174.110 172.849 1.261 RESID 376 (G): CA 46.386 46.386 45.331 1.055 RESID 376 (G): H 7.162 7.162 7.306 -0.144 RESID 377 (C): N 132.546 132.546 121.856 10.690 RESID 377 (C): HA 4.764 4.764 4.838 -0.074 RESID 377 (C): C 177.355 177.355 175.912 1.443 RESID 377 (C): CA 59.988 59.988 56.649 3.339 RESID 377 (C): CB 32.365 32.365 26.086 6.279 RESID 377 (C): H 9.800 9.800 8.271 1.529 RESID 378 (G): N 113.851 113.851 112.808 1.043 RESID 378 (G): C 173.404 173.404 173.048 0.356 RESID 378 (G): CA 45.863 45.863 45.459 0.404 RESID 378 (G): H 8.820 8.820 8.532 0.288 RESID 379 (Y): N 125.532 125.532 126.500 -0.968 RESID 379 (Y): HA 4.478 4.478 4.803 -0.325 RESID 379 (Y): C 173.661 173.661 174.484 -0.823 RESID 379 (Y): CA 59.180 59.180 57.233 1.947 RESID 379 (Y): CB 40.108 40.108 42.186 -2.078 RESID 379 (Y): H 9.054 9.054 7.915 1.139 RESID 380 (V): N 124.461 124.461 127.293 -2.832 RESID 380 (V): HA 4.818 4.818 4.004 0.814 RESID 380 (V): C 175.876 175.876 174.935 0.941 RESID 380 (V): CA 60.797 60.797 62.383 -1.586 RESID 380 (V): CB 32.610 32.610 29.998 2.612 RESID 380 (V): H 7.238 7.238 7.965 -0.727 RESID 381 (F): N 124.588 124.588 124.182 0.406 RESID 381 (F): HA 5.273 5.273 4.966 0.307 RESID 381 (F): C 173.242 173.242 174.067 -0.825 RESID 381 (F): CA 55.210 55.210 55.100 0.110 RESID 381 (F): CB 42.090 42.090 40.067 2.023 RESID 381 (F): H 9.424 9.424 7.852 1.572 RESID 382 (C): N 120.221 120.221 119.886 0.335 RESID 382 (C): HA 4.902 4.902 4.537 0.365 RESID 382 (C): C 177.165 177.165 175.671 1.494 RESID 382 (C): CA 57.691 57.691 58.017 -0.326 RESID 382 (C): CB 32.475 32.475 29.506 2.969 RESID 382 (C): H 8.673 8.673 8.587 0.086 RESID 383 (R): N 129.347 129.347 121.355 7.992 RESID 383 (R): HA 4.021 4.021 4.259 -0.238 RESID 383 (R): C 175.012 175.012 176.531 -1.519 RESID 383 (R): CA 58.686 58.686 58.407 0.279 RESID 383 (R): CB 30.900 30.900 30.601 0.299 RESID 383 (R): H 9.534 9.534 8.750 0.784 RESID 384 (N): N 117.772 117.772 117.148 0.624 RESID 384 (N): HA 4.708 4.708 4.698 0.010 RESID 384 (N): C 175.656 175.656 175.090 0.566 RESID 384 (N): CA 55.778 55.778 53.648 2.130 RESID 384 (N): CB 39.475 39.475 39.025 0.450 RESID 384 (N): H 8.840 8.840 8.773 0.067 RESID 385 (C): N 115.876 115.876 115.482 0.394 RESID 385 (C): HA 5.028 5.028 5.018 0.010 RESID 385 (C): C 175.703 175.703 173.819 1.884 RESID 385 (C): CA 58.112 58.112 56.787 1.325 RESID 385 (C): CB 32.359 32.359 30.834 1.525 RESID 385 (C): H 7.868 7.868 7.814 0.054 RESID 386 (L): N 120.082 120.082 119.570 0.512 RESID 386 (L): HA 4.313 4.313 4.724 -0.411 RESID 386 (L): C 175.722 175.722 177.101 -1.379 RESID 386 (L): CA 57.009 57.009 54.400 2.609 RESID 386 (L): CB 38.412 38.412 41.705 -3.293 RESID 386 (L): H 8.514 8.514 8.399 0.115 RESID 387 (Q): N 117.579 117.579 120.508 -2.929 RESID 387 (Q): HA 4.776 4.776 4.312 0.464 RESID 387 (Q): C 175.299 175.299 176.605 -1.306 RESID 387 (Q): CA 54.017 54.017 55.319 -1.302 RESID 387 (Q): CB 30.307 30.307 28.581 1.726 RESID 387 (Q): H 8.248 8.248 7.872 0.376 RESID 388 (G): N 106.107 106.107 108.219 -2.112 RESID 388 (G): C 173.693 173.693 173.571 0.122 RESID 388 (G): CA 46.180 46.180 45.321 0.859 RESID 388 (G): H 8.695 8.695 8.273 0.422 RESID 389 (Y): N 122.514 122.514 116.832 5.682 RESID 389 (Y): HA 3.658 3.658 4.132 -0.474 RESID 389 (Y): C 172.860 172.860 174.402 -1.542 RESID 389 (Y): CA 62.987 62.987 58.960 4.027 RESID 389 (Y): CB 38.052 38.052 37.655 0.397 RESID 389 (Y): H 7.923 7.923 8.154 -0.231 RESID 390 (H): N 120.080 120.080 122.811 -2.731 RESID 390 (H): HA 4.708 4.708 4.681 0.027 RESID 390 (H): C 173.235 173.235 173.919 -0.684 RESID 390 (H): CA 51.431 51.431 55.966 -4.535 RESID 390 (H): CB 31.900 31.900 31.541 0.359 RESID 390 (H): H 5.291 5.291 8.390 -3.099 RESID 391 (I): N 117.810 117.810 120.031 -2.221 RESID 391 (I): HA 4.116 4.116 4.165 -0.049 RESID 391 (I): C 178.208 178.208 174.908 3.300 RESID 391 (I): CA 60.877 60.877 59.283 1.593 RESID 391 (I): CB 39.034 39.034 40.541 -1.507 RESID 391 (I): H 8.418 8.418 6.743 1.675 RESID 392 (G): N 112.387 112.387 111.271 1.116 RESID 392 (G): C 173.565 173.565 174.128 -0.563 RESID 392 (G): CA 45.258 45.258 45.957 -0.699 RESID 392 (G): H 8.654 8.654 8.246 0.408 RESID 393 (E): N 119.098 119.098 120.545 -1.447 RESID 393 (E): HA 4.289 4.289 4.568 -0.279 RESID 393 (E): C 176.899 176.899 174.942 1.957 RESID 393 (E): CA 56.433 56.433 55.228 1.204 RESID 393 (E): CB 30.470 30.470 30.355 0.115 RESID 393 (E): H 8.391 8.391 8.277 0.114 RESID 394 (C): N 122.845 122.845 123.523 -0.678 RESID 394 (C): HA 3.766 3.766 4.713 -0.947 RESID 394 (C): C 175.461 175.461 174.346 1.115 RESID 394 (C): CA 59.835 59.835 58.470 1.365 RESID 394 (C): CB 30.761 30.761 28.202 2.559 RESID 394 (C): H 8.474 8.474 8.761 -0.287 RESID 395 (L): N 124.403 124.403 126.244 -1.841 RESID 395 (L): HA 4.504 4.504 4.936 -0.432 RESID 395 (L): C 175.259 175.259 175.499 -0.240 RESID 395 (L): CA 52.835 52.835 53.139 -0.304 RESID 395 (L): CB 41.436 41.436 42.596 -1.160 RESID 395 (L): H 8.418 8.418 8.509 -0.091 RESID 396 (P): HA 4.370 4.370 4.843 -0.473 RESID 396 (P): C 177.006 177.006 175.431 1.575 RESID 396 (P): CA 63.096 63.096 62.671 0.425 RESID 396 (P): CB 32.072 32.072 32.812 -0.740 RESID 397 (E): N 121.574 121.574 117.220 4.354 RESID 397 (E): HA 4.225 4.225 4.923 -0.698 RESID 397 (E): C 177.202 177.202 175.095 2.107 RESID 397 (E): CA 57.034 57.034 54.925 2.109 RESID 397 (E): CB 30.263 30.263 32.072 -1.809 RESID 397 (E): H 8.568 8.568 8.837 -0.269 RESID 398 (G): N 110.495 110.495 109.001 1.494 RESID 398 (G): C 174.579 174.579 173.090 1.489 RESID 398 (G): CA 45.462 45.462 44.724 0.738 RESID 398 (G): H 8.515 8.515 8.366 0.149 RESID 399 (T): N 113.234 113.234 113.839 -0.605 RESID 399 (T): HA 4.398 4.398 4.767 -0.369 RESID 399 (T): C 175.333 175.333 174.146 1.187 RESID 399 (T): CA 62.233 62.233 61.757 0.476 RESID 399 (T): CB 69.833 69.833 69.868 -0.035 RESID 399 (T): H 8.090 8.090 7.802 0.288 RESID 400 (G): N 111.479 111.479 111.772 -0.293 RESID 400 (G): C 174.048 174.048 172.737 1.311 RESID 400 (G): CA 45.439 45.439 45.521 -0.082 RESID 400 (G): H 8.524 8.524 8.252 0.272 RESID 401 (A): N 123.919 123.919 123.220 0.699 RESID 401 (A): HA 4.251 4.251 5.322 -1.071 RESID 401 (A): C 177.942 177.942 176.139 1.803 RESID 401 (A): CA 52.730 52.730 51.384 1.346 RESID 401 (A): CB 19.142 19.142 21.349 -2.208 RESID 401 (A): H 8.179 8.179 8.700 -0.521 RESID 402 (S): N 114.904 114.904 114.989 -0.085 RESID 402 (S): HA 4.448 4.448 4.833 -0.385 RESID 402 (S): C 174.426 174.426 173.344 1.082 RESID 402 (S): CA 58.289 58.289 58.054 0.235 RESID 402 (S): CB 63.772 63.772 65.033 -1.261 RESID 402 (S): H 8.305 8.305 8.451 -0.146 RESID 403 (A): N 125.965 125.965 124.554 1.411 RESID 403 (A): HA 4.399 4.399 4.725 -0.326 RESID 403 (A): C 177.984 177.984 176.210 1.774 RESID 403 (A): CA 52.655 52.655 52.310 0.345 RESID 403 (A): CB 19.138 19.138 20.627 -1.489 RESID 403 (A): H 8.345 8.345 8.337 0.008 RESID 404 (T): N 112.790 112.790 114.324 -1.534 RESID 404 (T): C 174.420 174.420 173.734 0.686 RESID 404 (T): CA 61.988 61.988 61.645 0.343 RESID 404 (T): CB 69.688 69.688 70.021 -0.333 RESID 404 (T): H 8.118 8.118 8.251 -0.133 RESID 405 (N): N 121.050 121.050 121.131 -0.081 RESID 405 (N): H 8.396 8.396 8.518 -0.122 RESID 407 (C): HA 4.578 4.578 4.818 -0.240 RESID 407 (C): C 174.489 174.489 173.968 0.521 RESID 407 (C): CA 58.713 58.713 58.797 -0.084 RESID 407 (C): CB 28.102 28.102 30.262 -2.160 RESID 408 (E): N 123.021 123.021 123.043 -0.022 RESID 408 (E): C 175.954 175.954 174.771 1.183 RESID 408 (E): CA 56.802 56.802 56.824 -0.022 RESID 408 (E): CB 30.328 30.328 31.008 -0.680 RESID 408 (E): H 8.415 8.415 8.590 -0.175 RESID 409 (Y): N 121.015 121.015 121.490 -0.475 RESID 409 (Y): HA 4.654 4.654 4.870 -0.216 RESID 409 (Y): C 175.613 175.613 174.325 1.288 RESID 409 (Y): CA 57.669 57.669 57.518 0.151 RESID 409 (Y): CB 38.825 38.825 39.746 -0.921 RESID 409 (Y): H 8.135 8.135 7.972 0.163 RESID 410 (T): N 116.975 116.975 116.305 0.670 RESID 410 (T): HA 4.306 4.306 4.444 -0.138 RESID 410 (T): C 173.846 173.846 174.284 -0.438 RESID 410 (T): CA 61.730 61.730 61.264 0.466 RESID 410 (T): CB 69.914 69.914 70.525 -0.611 RESID 410 (T): H 8.060 8.060 8.067 -0.007 RESID 411 (V): N 122.900 122.900 118.714 4.186 RESID 411 (V): HA 4.053 4.053 4.453 -0.400 RESID 411 (V): C 175.275 175.275 175.161 0.114 RESID 411 (V): CA 61.853 61.853 61.417 0.436 RESID 411 (V): CB 32.976 32.976 33.392 -0.415 RESID 411 (V): H 8.089 8.089 8.241 -0.152 RESID 412 (D): N 125.924 125.924 123.610 2.314 RESID 412 (D): HA 4.850 4.850 5.042 -0.192 RESID 412 (D): CA 51.578 51.578 53.129 -1.551 RESID 412 (D): CB 41.538 41.538 41.855 -0.317 RESID 412 (D): H 8.397 8.397 8.516 -0.119 RESID 413 (P): HA 4.386 4.386 4.696 -0.310 RESID 413 (P): C 177.352 177.352 175.590 1.762 RESID 413 (P): CA 63.910 63.910 62.727 1.183 RESID 413 (P): CB 32.268 32.268 32.661 -0.393 RESID 414 (N): N 117.035 117.035 117.016 0.019 RESID 414 (N): HA 4.677 4.677 4.782 -0.105 RESID 414 (N): C 175.532 175.532 173.651 1.881 RESID 414 (N): CA 53.824 53.824 52.392 1.433 RESID 414 (N): CB 38.728 38.728 40.197 -1.469 RESID 414 (N): H 8.496 8.496 8.360 0.136 RESID 415 (R): N 121.000 121.000 121.176 -0.176 RESID 415 (R): HA 4.244 4.244 4.764 -0.520 RESID 415 (R): C 176.243 176.243 174.565 1.678 RESID 415 (R): CA 56.404 56.404 56.033 0.371 RESID 415 (R): CB 30.637 30.637 31.093 -0.456 RESID 415 (R): H 7.804 7.804 8.671 -0.867 RESID 416 (A): N 124.880 124.880 126.630 -1.750 RESID 416 (A): C 177.831 177.831 175.726 2.105 RESID 416 (A): CA 52.957 52.957 51.819 1.139 RESID 416 (A): CB 19.059 19.059 20.653 -1.594 RESID 416 (A): H 8.189 8.189 8.492 -0.303 RESID 417 (A): N 122.614 122.614 122.983 -0.369 RESID 417 (A): HA 4.247 4.247 5.193 -0.946 RESID 417 (A): C 178.024 178.024 175.894 2.130 RESID 417 (A): CA 52.789 52.789 51.700 1.089 RESID 417 (A): CB 19.042 19.042 21.077 -2.035 RESID 417 (A): H 8.169 8.169 8.643 -0.474 RESID 418 (E): N 119.500 119.500 120.029 -0.529 RESID 418 (E): HA 4.189 4.189 4.663 -0.474 RESID 418 (E): C 176.266 176.266 174.948 1.318 RESID 418 (E): CA 56.576 56.576 55.694 0.882 RESID 418 (E): CB 30.307 30.307 32.133 -1.827 RESID 418 (E): H 8.184 8.184 8.709 -0.525 RESID 419 (A): N 124.643 124.643 126.518 -1.875 RESID 419 (A): HA 4.250 4.250 4.798 -0.548 RESID 419 (A): C 177.488 177.488 176.269 1.219 RESID 419 (A): CA 52.509 52.509 52.272 0.237 RESID 419 (A): CB 19.161 19.161 20.477 -1.316 RESID 419 (A): H 8.135 8.135 8.676 -0.541 RESID 420 (R): N 120.003 120.003 121.081 -1.078 RESID 420 (R): HA 4.293 4.293 4.555 -0.262 RESID 420 (R): C 176.297 176.297 174.710 1.587 RESID 420 (R): CA 55.933 55.933 55.445 0.488 RESID 420 (R): CB 30.850 30.850 32.849 -1.999 RESID 420 (R): H 8.135 8.135 8.431 -0.296 RESID 421 (W): N 122.280 122.280 121.345 0.935 RESID 421 (W): HA 4.663 4.663 4.980 -0.317 RESID 421 (W): C 175.856 175.856 174.368 1.488 RESID 421 (W): CA 57.404 57.404 56.386 1.018 RESID 421 (W): CB 29.437 29.437 29.883 -0.446 RESID 421 (W): H 8.159 8.159 7.774 0.385 RESID 422 (D): N 121.980 121.980 122.629 -0.649 RESID 422 (D): HA 4.495 4.495 4.651 -0.156 RESID 422 (D): C 176.184 176.184 176.121 0.063 RESID 422 (D): CA 53.899 53.899 53.781 0.118 RESID 422 (D): CB 40.948 40.948 42.207 -1.259 RESID 422 (D): H 8.135 8.135 8.519 -0.384 RESID 423 (E): N 121.990 121.990 122.569 -0.579 RESID 423 (E): HA 4.090 4.090 4.381 -0.291 RESID 423 (E): C 176.720 176.720 175.765 0.955 RESID 423 (E): CA 57.169 57.169 58.023 -0.854 RESID 423 (E): CB 30.156 30.156 30.366 -0.209 RESID 423 (E): H 8.153 8.153 8.836 -0.683 RESID 424 (A): N 123.900 123.900 120.282 3.618 RESID 424 (A): HA 4.280 4.280 4.346 -0.066 RESID 424 (A): C 178.095 178.095 175.636 2.459 RESID 424 (A): CA 53.017 53.017 51.706 1.311 RESID 424 (A): CB 19.086 19.086 18.877 0.209 RESID 424 (A): H 8.243 8.243 7.702 0.541 RESID 425 (S): N 113.881 113.881 114.260 -0.379 RESID 425 (S): HA 4.387 4.387 5.193 -0.806 RESID 425 (S): C 174.338 174.338 173.259 1.079 RESID 425 (S): CA 58.546 58.546 57.569 0.977 RESID 425 (S): CB 63.784 63.784 64.947 -1.163 RESID 425 (S): H 8.063 8.063 9.020 -0.957 RESID 426 (N): N 121.032 121.032 117.627 3.405 RESID 426 (N): HA 4.706 4.706 5.455 -0.749 RESID 426 (N): C 175.046 175.046 173.118 1.928 RESID 426 (N): CA 53.445 53.445 52.316 1.129 RESID 426 (N): CB 38.847 38.847 40.804 -1.957 RESID 426 (N): H 8.391 8.391 8.903 -0.512 RESID 427 (V): N 119.463 119.463 120.159 -0.696 RESID 427 (V): HA 4.193 4.193 4.728 -0.535 RESID 427 (V): C 176.213 176.213 173.960 2.253 RESID 427 (V): CA 62.449 62.449 62.227 0.222 RESID 427 (V): CB 32.865 32.865 34.609 -1.744 RESID 427 (V): H 7.954 7.954 9.027 -1.073 RESID 428 (T): N 118.226 118.226 121.289 -3.063 RESID 428 (T): HA 4.353 4.353 4.938 -0.585 RESID 428 (T): C 174.361 174.361 172.817 1.544 RESID 428 (T): CA 62.065 62.065 61.761 0.304 RESID 428 (T): CB 69.729 69.729 70.278 -0.550 RESID 428 (T): H 8.225 8.225 8.426 -0.201 RESID 429 (I): N 123.910 123.910 121.483 2.427 RESID 429 (I): HA 4.188 4.188 4.857 -0.669 RESID 429 (I): C 175.774 175.774 174.675 1.099 RESID 429 (I): CA 60.819 60.819 60.386 0.433 RESID 429 (I): CB 38.719 38.719 39.790 -1.071 RESID 429 (I): H 8.148 8.148 8.294 -0.146 RESID 430 (K): N 126.453 126.453 120.874 5.579 RESID 430 (K): HA 4.434 4.434 4.664 -0.230 RESID 430 (K): C 176.241 176.241 175.350 0.891 RESID 430 (K): CA 55.937 55.937 55.222 0.715 RESID 430 (K): CB 33.164 33.164 33.594 -0.430 RESID 430 (K): H 8.406 8.406 8.223 0.183 RESID 431 (V): N 122.496 122.496 121.143 1.353 RESID 431 (V): HA 4.280 4.280 4.404 -0.124 RESID 431 (V): CA 62.303 62.303 62.278 0.025 RESID 431 (V): CB 33.132 33.132 33.147 -0.015 RESID 431 (V): H 8.312 8.312 8.355 -0.043 RESID 432 (S): HA 4.486 4.486 4.790 -0.304 RESID 432 (S): C 173.834 173.834 173.691 0.143 RESID 432 (S): CA 58.650 58.650 58.116 0.534 RESID 432 (S): CB 64.152 64.152 64.698 -0.546 RESID 433 (T): N 114.706 114.706 114.203 0.503 RESID 433 (T): HA 5.446 5.446 4.504 0.942 RESID 433 (T): C 173.979 173.979 174.536 -0.557 RESID 433 (T): CA 60.412 60.412 61.652 -1.240 RESID 433 (T): CB 71.896 71.896 69.710 2.186 RESID 433 (T): H 7.833 7.833 7.710 0.123 RESID 434 (K): N 122.492 122.492 123.583 -1.091 RESID 434 (K): HA 4.709 4.709 4.934 -0.225 RESID 434 (K): C 173.589 173.589 174.870 -1.281 RESID 434 (K): CA 54.375 54.375 53.038 1.337 RESID 434 (K): CB 36.925 36.925 33.176 3.749 RESID 434 (K): H 8.937 8.937 8.970 -0.033 RESID 435 (P): HA 4.267 4.267 4.694 -0.427 RESID 435 (P): C 175.238 175.238 176.621 -1.383 RESID 435 (P): CA 60.923 60.923 62.414 -1.492 RESID 435 (P): CB 31.086 31.086 31.507 -0.421 RESID 436 (C): N 125.422 125.422 125.047 0.375 RESID 436 (C): HA 3.430 3.430 4.112 -0.682 RESID 436 (C): C 176.770 176.770 174.656 2.114 RESID 436 (C): CA 57.016 57.016 56.741 0.275 RESID 436 (C): CB 31.698 31.698 27.730 3.968 RESID 436 (C): H 7.768 7.768 8.401 -0.633 RESID 437 (P): HA 3.858 3.858 4.027 -0.169 RESID 437 (P): C 173.608 173.608 176.582 -2.974 RESID 437 (P): CA 64.213 64.213 64.182 0.031 RESID 437 (P): CB 32.449 32.449 31.318 1.131 RESID 438 (K): N 118.600 118.600 117.072 1.528 RESID 438 (K): HA 3.970 3.970 3.948 0.022 RESID 438 (K): C 176.887 176.887 177.163 -0.276 RESID 438 (K): CA 57.687 57.687 57.489 0.198 RESID 438 (K): CB 33.124 33.124 33.009 0.115 RESID 438 (K): H 8.390 8.390 7.492 0.898 RESID 439 (C): N 118.950 118.950 114.676 4.274 RESID 439 (C): HA 4.746 4.746 4.901 -0.155 RESID 439 (C): C 176.650 176.650 174.612 2.038 RESID 439 (C): CA 59.348 59.348 57.190 2.158 RESID 439 (C): CB 31.196 31.196 29.238 1.958 RESID 439 (C): H 8.357 8.357 7.623 0.734 RESID 440 (R): N 117.200 117.200 119.449 -2.249 RESID 440 (R): HA 3.968 3.968 4.049 -0.081 RESID 440 (R): C 175.253 175.253 175.505 -0.252 RESID 440 (R): CA 56.900 56.900 56.705 0.195 RESID 440 (R): CB 26.041 26.041 27.822 -1.781 RESID 440 (R): H 8.065 8.065 7.865 0.200 RESID 441 (T): N 122.400 122.400 112.155 10.245 RESID 441 (T): HA 4.371 4.371 4.559 -0.188 RESID 441 (T): C 173.702 173.702 173.313 0.389 RESID 441 (T): CA 63.194 63.194 59.942 3.252 RESID 441 (T): CB 68.933 68.933 69.083 -0.150 RESID 441 (T): H 8.643 8.643 7.599 1.044 RESID 442 (P): HA 4.147 4.147 4.537 -0.390 RESID 442 (P): C 176.215 176.215 175.995 0.220 RESID 442 (P): CA 64.197 64.197 62.640 1.557 RESID 442 (P): CB 32.044 32.044 30.890 1.154 RESID 443 (T): N 122.932 122.932 122.044 0.888 RESID 443 (T): HA 4.665 4.665 4.520 0.145 RESID 443 (T): C 172.133 172.133 173.807 -1.674 RESID 443 (T): CA 62.566 62.566 62.049 0.517 RESID 443 (T): CB 71.562 71.562 69.735 1.827 RESID 443 (T): H 9.116 9.116 8.858 0.258 RESID 444 (E): N 126.390 126.390 128.090 -1.700 RESID 444 (E): HA 4.942 4.942 4.669 0.273 RESID 444 (E): C 175.292 175.292 175.920 -0.628 RESID 444 (E): CA 55.049 55.049 54.760 0.289 RESID 444 (E): CB 31.861 31.861 31.330 0.531 RESID 444 (E): H 8.720 8.720 8.783 -0.063 RESID 445 (R): N 123.505 123.505 128.062 -4.557 RESID 445 (R): HA 3.711 3.711 4.283 -0.572 RESID 445 (R): C 175.289 175.289 175.196 0.093 RESID 445 (R): CA 55.856 55.856 55.461 0.395 RESID 445 (R): CB 30.675 30.675 29.809 0.866 RESID 445 (R): H 8.157 8.157 8.688 -0.531 RESID 446 (D): N 126.800 126.800 127.520 -0.720 RESID 446 (D): HA 4.641 4.641 4.530 0.111 RESID 446 (D): C 176.020 176.020 175.912 0.108 RESID 446 (D): CA 52.952 52.952 54.330 -1.378 RESID 446 (D): CB 41.400 41.400 40.930 0.470 RESID 446 (D): H 8.476 8.476 8.186 0.290 RESID 447 (G): N 111.262 111.262 112.012 -0.750 RESID 447 (G): C 174.073 174.073 173.808 0.265 RESID 447 (G): CA 45.832 45.832 44.301 1.531 RESID 447 (G): H 8.056 8.056 7.926 0.130 RESID 448 (G): N 108.655 108.655 109.582 -0.927 RESID 448 (G): C 174.020 174.020 173.999 0.021 RESID 448 (G): CA 45.267 45.267 45.623 -0.356 RESID 448 (G): H 8.380 8.380 8.381 -0.001 RESID 449 (C): N 120.628 120.628 123.197 -2.569 RESID 449 (C): HA 3.997 3.997 4.694 -0.697 RESID 449 (C): C 174.855 174.855 174.318 0.537 RESID 449 (C): CA 59.291 59.291 58.667 0.624 RESID 449 (C): CB 28.000 28.000 31.586 -3.586 RESID 449 (C): H 7.832 7.832 7.665 0.167 RESID 450 (M): N 123.947 123.947 122.721 1.226 RESID 450 (M): HA 4.551 4.551 4.483 0.068 RESID 450 (M): C 174.658 174.658 175.113 -0.455 RESID 450 (M): CA 54.970 54.970 56.564 -1.594 RESID 450 (M): CB 34.100 34.100 33.632 0.468 RESID 450 (M): H 8.916 8.916 9.084 -0.168 RESID 451 (H): N 120.490 120.490 119.878 0.612 RESID 451 (H): HA 3.679 3.679 4.772 -1.093 RESID 451 (H): C 172.443 172.443 173.917 -1.474 RESID 451 (H): CA 53.812 53.812 55.541 -1.729 RESID 451 (H): CB 28.900 28.900 29.425 -0.525 RESID 451 (H): H 7.557 7.557 8.378 -0.821 RESID 452 (M): N 128.800 128.800 124.334 4.466 RESID 452 (M): HA 4.320 4.320 4.526 -0.206 RESID 452 (M): C 175.479 175.479 173.830 1.649 RESID 452 (M): CA 52.589 52.589 53.690 -1.101 RESID 452 (M): CB 28.074 28.074 35.008 -6.934 RESID 452 (M): H 9.087 9.087 7.637 1.450 RESID 453 (V): N 122.200 122.200 117.289 4.911 RESID 453 (V): HA 4.794 4.794 4.317 0.477 RESID 453 (V): C 175.476 175.476 174.363 1.113 RESID 453 (V): CA 61.380 61.380 58.862 2.518 RESID 453 (V): CB 33.089 33.089 33.984 -0.895 RESID 453 (V): H 8.016 8.016 7.875 0.141 RESID 454 (C): N 130.353 130.353 124.290 6.063 RESID 454 (C): HA 4.595 4.595 4.747 -0.152 RESID 454 (C): C 177.833 177.833 174.579 3.254 RESID 454 (C): CA 61.571 61.571 58.773 2.799 RESID 454 (C): CB 32.045 32.045 26.737 5.308 RESID 454 (C): H 8.989 8.989 8.795 0.194 RESID 455 (T): N 119.000 119.000 124.345 -5.345 RESID 455 (T): HA 4.393 4.393 4.484 -0.091 RESID 455 (T): C 175.264 175.264 173.722 1.542 RESID 455 (T): CA 61.644 61.644 62.034 -0.390 RESID 455 (T): CB 69.400 69.400 68.258 1.142 RESID 455 (T): H 8.533 8.533 8.624 -0.091 RESID 456 (R): N 128.900 128.900 128.462 0.438 RESID 456 (R): HA 4.225 4.225 4.591 -0.366 RESID 456 (R): C 177.782 177.782 175.072 2.710 RESID 456 (R): CA 56.950 56.950 54.103 2.847 RESID 456 (R): CB 30.050 30.050 33.827 -3.777 RESID 456 (R): H 9.036 9.036 7.826 1.210 RESID 457 (A): N 133.152 133.152 128.522 4.630 RESID 457 (A): HA 4.146 4.146 4.208 -0.062 RESID 457 (A): C 178.757 178.757 177.343 1.414 RESID 457 (A): CA 53.929 53.929 53.432 0.497 RESID 457 (A): CB 17.710 17.710 17.799 -0.089 RESID 457 (A): H 9.042 9.042 8.806 0.236 RESID 458 (G): N 111.200 111.200 111.074 0.126 RESID 458 (G): C 173.558 173.558 174.011 -0.453 RESID 458 (G): CA 45.436 45.436 44.615 0.821 RESID 458 (G): H 8.830 8.830 8.401 0.429 RESID 459 (C): N 123.040 123.040 120.454 2.586 RESID 459 (C): HA 4.622 4.622 4.920 -0.298 RESID 459 (C): C 176.591 176.591 175.000 1.591 RESID 459 (C): CA 60.499 60.499 59.251 1.248 RESID 459 (C): CB 30.174 30.174 29.291 0.883 RESID 459 (C): H 8.042 8.042 8.296 -0.254 RESID 460 (G): N 104.500 104.500 111.863 -7.363 RESID 460 (G): C 173.716 173.716 173.918 -0.202 RESID 460 (G): CA 46.008 46.008 45.693 0.315 RESID 460 (G): H 7.705 7.705 8.223 -0.518 RESID 461 (F): N 124.949 124.949 120.721 4.228 RESID 461 (F): HA 4.580 4.580 4.722 -0.142 RESID 461 (F): C 174.447 174.447 173.864 0.583 RESID 461 (F): CA 59.946 59.946 57.024 2.922 RESID 461 (F): CB 41.300 41.300 41.783 -0.483 RESID 461 (F): H 8.947 8.947 7.706 1.241 RESID 462 (E): N 125.272 125.272 126.459 -1.187 RESID 462 (E): HA 5.721 5.721 4.462 1.259 RESID 462 (E): C 176.067 176.067 174.809 1.258 RESID 462 (E): CA 54.624 54.624 56.012 -1.388 RESID 462 (E): CB 31.255 31.255 30.848 0.407 RESID 462 (E): H 7.799 7.799 8.376 -0.577 RESID 463 (W): N 121.524 121.524 119.012 2.512 RESID 463 (W): HA 5.506 5.506 5.233 0.273 RESID 463 (W): C 172.844 172.844 173.776 -0.932 RESID 463 (W): CA 53.771 53.771 55.881 -2.110 RESID 463 (W): CB 31.736 31.736 30.474 1.262 RESID 463 (W): H 9.300 9.300 7.834 1.466 RESID 464 (C): N 120.868 120.868 119.170 1.698 RESID 464 (C): HA 5.416 5.416 4.965 0.451 RESID 464 (C): C 177.213 177.213 176.166 1.047 RESID 464 (C): CA 57.776 57.776 59.198 -1.422 RESID 464 (C): CB 32.930 32.930 29.056 3.874 RESID 464 (C): H 8.752 8.752 9.280 -0.528 RESID 465 (W): N 131.209 131.209 126.017 5.192 RESID 465 (W): HA 4.427 4.427 4.189 0.238 RESID 465 (W): C 176.051 176.051 176.198 -0.147 RESID 465 (W): CA 60.763 60.763 60.141 0.622 RESID 465 (W): CB 31.126 31.126 29.559 1.567 RESID 465 (W): H 9.809 9.809 8.357 1.452 RESID 466 (V): N 118.233 118.233 117.535 0.698 RESID 466 (V): HA 3.624 3.624 3.532 0.092 RESID 466 (V): C 178.943 178.943 175.870 3.073 RESID 466 (V): CA 65.602 65.602 64.289 1.313 RESID 466 (V): CB 33.172 33.172 31.688 1.484 RESID 466 (V): H 8.627 8.627 7.963 0.664 RESID 467 (C): HA 3.431 3.431 4.655 -1.224 RESID 467 (C): CA 56.999 56.999 57.038 -0.039 RESID 467 (C): CB 31.870 31.870 28.020 3.850 RESID 467 (C): H 7.820 7.820 7.736 0.084 RESID 468 (Q): HA 4.036 4.036 4.537 -0.501 RESID 468 (Q): CA 58.051 58.051 56.363 1.688 RESID 468 (Q): CB 26.476 26.476 28.051 -1.575 RESID 469 (T): HA 4.685 4.685 4.664 0.021 RESID 469 (T): C 173.351 173.351 173.237 0.114 RESID 469 (T): CA 59.176 59.176 59.848 -0.672 RESID 469 (T): CB 71.775 71.775 71.544 0.231 RESID 470 (E): N 120.940 120.940 120.197 0.743 RESID 470 (E): HA 4.293 4.293 4.858 -0.565 RESID 470 (E): C 175.539 175.539 175.833 -0.294 RESID 470 (E): CA 57.015 57.015 55.417 1.598 RESID 470 (E): CB 29.965 29.965 31.558 -1.593 RESID 470 (E): H 8.912 8.912 8.500 0.412 RESID 471 (W): N 126.998 126.998 126.715 0.283 RESID 471 (W): HA 4.293 4.293 4.681 -0.388 RESID 471 (W): C 175.408 175.408 175.758 -0.350 RESID 471 (W): CA 58.220 58.220 59.027 -0.807 RESID 471 (W): CB 29.500 29.500 28.555 0.945 RESID 471 (W): H 8.350 8.350 8.164 0.186 RESID 472 (T): N 117.480 117.480 120.240 -2.760 RESID 472 (T): HA 4.444 4.444 4.520 -0.076 RESID 472 (T): CA 58.930 58.930 59.573 -0.643 RESID 472 (T): H 8.069 8.069 7.618 0.451 RESID 473 (R): HA 3.773 3.773 4.053 -0.280 RESID 473 (R): C 178.053 178.053 177.061 0.992 RESID 473 (R): CA 58.088 58.088 57.947 0.141 RESID 473 (R): CB 29.426 29.426 30.162 -0.736 RESID 474 (D): N 119.900 119.900 120.340 -0.440 RESID 474 (D): HA 4.215 4.215 4.492 -0.277 RESID 474 (D): C 178.197 178.197 177.337 0.860 RESID 474 (D): CA 56.802 56.802 56.602 0.200 RESID 474 (D): CB 40.182 40.182 40.792 -0.610 RESID 474 (D): H 7.718 7.718 8.093 -0.375 RESID 475 (C): N 121.000 121.000 117.965 3.035 RESID 475 (C): HA 3.367 3.367 4.407 -1.040 RESID 475 (C): CA 64.533 64.533 57.565 6.968 RESID 475 (C): CB 29.092 29.092 25.070 4.022 RESID 475 (C): H 6.953 6.953 8.372 -1.419 RESID 476 (M): HA 4.021 4.021 4.433 -0.412 RESID 476 (M): CA 58.010 58.010 58.579 -0.569 RESID 476 (M): CB 32.550 32.550 32.455 0.095 RESID 477 (G): N 111.938 111.938 104.392 7.546 RESID 477 (G): C 174.406 174.406 173.353 1.053 RESID 477 (G): CA 45.616 45.616 44.964 0.652 RESID 477 (G): H 9.155 9.155 7.939 1.216 RESID 478 (A): N 121.900 121.900 125.109 -3.209 RESID 478 (A): HA 4.291 4.291 4.175 0.116 RESID 478 (A): C 178.196 178.196 176.898 1.298 RESID 478 (A): CA 53.440 53.440 52.827 0.613 RESID 478 (A): CB 20.390 20.390 19.583 0.807 RESID 478 (A): H 7.347 7.347 7.270 0.077 RESID 479 (H): N 115.200 115.200 112.444 2.756 RESID 479 (H): HA 4.903 4.903 4.778 0.125 RESID 479 (H): C 173.325 173.325 174.050 -0.725 RESID 479 (H): CA 54.526 54.526 54.082 0.444 RESID 479 (H): CB 27.600 27.600 28.982 -1.382 RESID 479 (H): H 8.297 8.297 7.808 0.489 RESID 480 (W): N 121.780 121.780 120.037 1.743 RESID 480 (W): HA 4.295 4.295 4.752 -0.457 RESID 480 (W): C 175.568 175.568 175.009 0.559 RESID 480 (W): CA 58.358 58.358 57.150 1.208 RESID 480 (W): CB 29.550 29.550 29.959 -0.409 RESID 480 (W): H 8.081 8.081 7.865 0.216 RESID 481 (F): HA 4.845 4.845 4.705 0.140 RESID 481 (F): C 175.126 175.126 173.878 1.248 RESID 481 (F): CA 56.471 56.471 57.406 -0.935 RESID 481 (F): CB 41.006 41.006 42.362 -1.356 N HA C CA CB H RESID 344 (Y): -0.941 0.026 0.147 0.645 0.984 -0.691 RESID 345 (V): -1.871 -0.128 0.011 0.106 1.208 -0.227 RESID 346 (L): -1.032 -0.733 2.855 1.270 -2.591 -0.246 RESID 347 (Q): 0.310 -0.691 1.850 0.581 -2.160 -0.911 RESID 348 (A): -2.195 -0.299 0.880 0.888 -0.499 -0.376 RESID 349 (G): 1.422 ----- 0.359 0.402 ----- 0.036 RESID 350 (G): 0.600 ----- 0.055 -0.393 ----- 0.192 RESID 351 (V): -0.059 -0.165 -1.570 0.107 -0.690 -0.070 RESID 352 (L): 5.563 0.064 0.344 0.088 -1.828 -0.060 RESID 353 (C): 4.441 -0.048 1.853 -0.043 4.440 0.267 RESID 354 (P): ----- 0.215 1.441 -0.416 1.125 ----- RESID 355 (Q): 7.890 -0.227 0.465 1.901 -0.709 1.703 RESID 357 (G): ----- ----- -0.926 0.633 ----- ----- RESID 358 (C): 4.787 -0.401 0.685 1.346 0.037 0.143 RESID 359 (G): -5.761 ----- -1.033 -0.381 ----- -0.603 RESID 360 (M): 2.270 0.067 -1.487 -1.319 -0.697 0.713 RESID 361 (G): 4.655 ----- 0.880 1.072 ----- 0.462 RESID 362 (L): 1.471 -0.216 0.217 1.075 -0.430 -0.074 RESID 363 (L): -3.151 0.123 0.606 -0.208 0.515 -0.314 RESID 364 (V): -6.952 0.091 0.198 -0.730 1.392 0.035 RESID 365 (E): -0.981 0.139 -1.037 -0.332 0.652 0.216 RESID 366 (P): ----- 0.153 -0.743 -1.142 0.285 ----- RESID 367 (D): 0.793 -0.080 -0.568 0.682 -0.035 -0.466 RESID 368 (C): -2.059 0.108 -0.846 -0.768 -1.134 -0.226 RESID 369 (R): ----- -0.165 0.030 3.723 2.997 ----- RESID 370 (K): -0.126 -0.529 0.037 1.047 -1.656 0.312 RESID 371 (V): 6.881 -0.323 -1.155 -0.563 -0.892 0.270 RESID 372 (T): 1.720 0.378 0.482 -0.882 -0.688 -0.065 RESID 373 (C): 5.430 0.198 0.852 -0.556 3.330 -0.069 RESID 374 (Q): 1.251 -0.340 0.005 0.990 1.131 -0.460 RESID 375 (N): -0.812 0.129 -0.927 -0.182 -0.330 0.610 RESID 376 (G): 1.833 ----- 1.261 1.055 ----- -0.144 RESID 377 (C): 10.690 -0.074 1.443 3.339 6.279 1.529 RESID 378 (G): 1.043 ----- 0.356 0.404 ----- 0.288 RESID 379 (Y): -0.968 -0.325 -0.823 1.947 -2.078 1.139 RESID 380 (V): -2.832 0.814 0.941 -1.586 2.612 -0.727 RESID 381 (F): 0.406 0.307 -0.825 0.110 2.023 1.572 RESID 382 (C): 0.335 0.365 1.494 -0.326 2.969 0.086 RESID 383 (R): 7.992 -0.238 -1.519 0.279 0.299 0.784 RESID 384 (N): 0.624 0.010 0.566 2.130 0.450 0.067 RESID 385 (C): 0.394 0.010 1.884 1.325 1.525 0.054 RESID 386 (L): 0.512 -0.411 -1.379 2.609 -3.293 0.115 RESID 387 (Q): -2.929 0.464 -1.306 -1.302 1.726 0.376 RESID 388 (G): -2.112 ----- 0.122 0.859 ----- 0.422 RESID 389 (Y): 5.682 -0.474 -1.542 4.027 0.397 -0.231 RESID 390 (H): -2.731 0.027 -0.684 -4.535 0.359 -3.099 RESID 391 (I): -2.221 -0.049 3.300 1.593 -1.507 1.675 RESID 392 (G): 1.116 ----- -0.563 -0.699 ----- 0.408 RESID 393 (E): -1.447 -0.279 1.957 1.204 0.115 0.114 RESID 394 (C): -0.678 -0.947 1.115 1.365 2.559 -0.287 RESID 395 (L): -1.841 -0.432 -0.240 -0.304 -1.160 -0.091 RESID 396 (P): ----- -0.473 1.575 0.425 -0.740 ----- RESID 397 (E): 4.354 -0.698 2.107 2.109 -1.809 -0.269 RESID 398 (G): 1.494 ----- 1.489 0.738 ----- 0.149 RESID 399 (T): -0.605 -0.369 1.187 0.476 -0.035 0.288 RESID 400 (G): -0.293 ----- 1.311 -0.082 ----- 0.272 RESID 401 (A): 0.699 -1.071 1.803 1.346 -2.208 -0.521 RESID 402 (S): -0.085 -0.385 1.082 0.235 -1.261 -0.146 RESID 403 (A): 1.411 -0.326 1.774 0.345 -1.489 0.008 RESID 404 (T): -1.534 ----- 0.686 0.343 -0.333 -0.133 RESID 405 (N): -0.081 ----- ----- ----- ----- -0.122 RESID 407 (C): ----- -0.240 0.521 -0.084 -2.160 ----- RESID 408 (E): -0.022 ----- 1.183 -0.022 -0.680 -0.175 RESID 409 (Y): -0.475 -0.216 1.288 0.151 -0.921 0.163 RESID 410 (T): 0.670 -0.138 -0.438 0.466 -0.611 -0.007 RESID 411 (V): 4.186 -0.400 0.114 0.436 -0.415 -0.152 RESID 412 (D): 2.314 -0.192 ----- -1.551 -0.317 -0.119 RESID 413 (P): ----- -0.310 1.762 1.183 -0.393 ----- RESID 414 (N): 0.019 -0.105 1.881 1.433 -1.469 0.136 RESID 415 (R): -0.176 -0.520 1.678 0.371 -0.456 -0.867 RESID 416 (A): -1.750 ----- 2.105 1.139 -1.594 -0.303 RESID 417 (A): -0.369 -0.946 2.130 1.089 -2.035 -0.474 RESID 418 (E): -0.529 -0.474 1.318 0.882 -1.827 -0.525 RESID 419 (A): -1.875 -0.548 1.219 0.237 -1.316 -0.541 RESID 420 (R): -1.078 -0.262 1.587 0.488 -1.999 -0.296 RESID 421 (W): 0.935 -0.317 1.488 1.018 -0.446 0.385 RESID 422 (D): -0.649 -0.156 0.063 0.118 -1.259 -0.384 RESID 423 (E): -0.579 -0.291 0.955 -0.854 -0.209 -0.683 RESID 424 (A): 3.618 -0.066 2.459 1.311 0.209 0.541 RESID 425 (S): -0.379 -0.806 1.079 0.977 -1.163 -0.957 RESID 426 (N): 3.405 -0.749 1.928 1.129 -1.957 -0.512 RESID 427 (V): -0.696 -0.535 2.253 0.222 -1.744 -1.073 RESID 428 (T): -3.063 -0.585 1.544 0.304 -0.550 -0.201 RESID 429 (I): 2.427 -0.669 1.099 0.433 -1.071 -0.146 RESID 430 (K): 5.579 -0.230 0.891 0.715 -0.430 0.183 RESID 431 (V): 1.353 -0.124 ----- 0.025 -0.015 -0.043 RESID 432 (S): ----- -0.304 0.143 0.534 -0.546 ----- RESID 433 (T): 0.503 0.942 -0.557 -1.240 2.186 0.123 RESID 434 (K): -1.091 -0.225 -1.281 1.337 3.749 -0.033 RESID 435 (P): ----- -0.427 -1.383 -1.492 -0.421 ----- RESID 436 (C): 0.375 -0.682 2.114 0.275 3.968 -0.633 RESID 437 (P): ----- -0.169 -2.974 0.031 1.131 ----- RESID 438 (K): 1.528 0.022 -0.276 0.198 0.115 0.898 RESID 439 (C): 4.274 -0.155 2.038 2.158 1.958 0.734 RESID 440 (R): -2.249 -0.081 -0.252 0.195 -1.781 0.200 RESID 441 (T): 10.245 -0.188 0.389 3.252 -0.150 1.044 RESID 442 (P): ----- -0.390 0.220 1.557 1.154 ----- RESID 443 (T): 0.888 0.145 -1.674 0.517 1.827 0.258 RESID 444 (E): -1.700 0.273 -0.628 0.289 0.531 -0.063 RESID 445 (R): -4.557 -0.572 0.093 0.395 0.866 -0.531 RESID 446 (D): -0.720 0.111 0.108 -1.378 0.470 0.290 RESID 447 (G): -0.750 ----- 0.265 1.531 ----- 0.130 RESID 448 (G): -0.927 ----- 0.021 -0.356 ----- -0.001 RESID 449 (C): -2.569 -0.697 0.537 0.624 -3.586 0.167 RESID 450 (M): 1.226 0.068 -0.455 -1.594 0.468 -0.168 RESID 451 (H): 0.612 -1.093 -1.474 -1.729 -0.525 -0.821 RESID 452 (M): 4.466 -0.206 1.649 -1.101 -6.934 1.450 RESID 453 (V): 4.911 0.477 1.113 2.518 -0.895 0.141 RESID 454 (C): 6.063 -0.152 3.254 2.799 5.308 0.194 RESID 455 (T): -5.345 -0.091 1.542 -0.390 1.142 -0.091 RESID 456 (R): 0.438 -0.366 2.710 2.847 -3.777 1.210 RESID 457 (A): 4.630 -0.062 1.414 0.497 -0.089 0.236 RESID 458 (G): 0.126 ----- -0.453 0.821 ----- 0.429 RESID 459 (C): 2.586 -0.298 1.591 1.248 0.883 -0.254 RESID 460 (G): -7.363 ----- -0.202 0.315 ----- -0.518 RESID 461 (F): 4.228 -0.142 0.583 2.922 -0.483 1.241 RESID 462 (E): -1.187 1.259 1.258 -1.388 0.407 -0.577 RESID 463 (W): 2.512 0.273 -0.932 -2.110 1.262 1.466 RESID 464 (C): 1.698 0.451 1.047 -1.422 3.874 -0.528 RESID 465 (W): 5.192 0.238 -0.147 0.622 1.567 1.452 RESID 466 (V): 0.698 0.092 3.073 1.313 1.484 0.664 RESID 467 (C): ----- -1.224 ----- -0.039 3.850 0.084 RESID 468 (Q): ----- -0.501 ----- 1.688 -1.575 ----- RESID 469 (T): ----- 0.021 0.114 -0.672 0.231 ----- RESID 470 (E): 0.743 -0.565 -0.294 1.598 -1.593 0.412 RESID 471 (W): 0.283 -0.388 -0.350 -0.807 0.945 0.186 RESID 472 (T): -2.760 -0.076 ----- -0.643 ----- 0.451 RESID 473 (R): ----- -0.280 0.992 0.141 -0.736 ----- RESID 474 (D): -0.440 -0.277 0.860 0.200 -0.610 -0.375 RESID 475 (C): 3.035 -1.040 ----- 6.968 4.022 -1.419 RESID 476 (M): ----- -0.412 ----- -0.569 0.095 ----- RESID 477 (G): 7.546 ----- 1.053 0.652 ----- 1.216 RESID 478 (A): -3.209 0.116 1.298 0.613 0.807 0.077 RESID 479 (H): 2.756 0.125 -0.725 0.444 -1.382 0.489 RESID 480 (W): 1.743 -0.457 0.559 1.208 -0.409 0.216 RESID 481 (F): ----- 0.140 1.248 -0.935 -1.356 ----- DATA CS_STAT_INFO N RMS: 3.242 ppm Count: 120 Average Difference: -0.761 +/- 3.165 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 146 Average Difference: 0.150 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.303 ppm Count: 129 Average Difference: -0.548 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.428 ppm Count: 136 Average Difference: -0.483 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 1.903 ppm Count: 119 Average Difference: -0.004 +/- 1.911 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 121 Average Difference: -0.057 +/- 0.660 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 119.999 1.046 RESID 343 (E): HA 4.165 4.165 4.320 -0.155 RESID 343 (E): C 176.529 176.529 176.428 0.101 RESID 343 (E): CA 57.162 57.162 56.221 0.941 RESID 343 (E): CB 30.204 30.204 29.924 0.280 RESID 343 (E): H 8.293 8.293 8.642 -0.349 RESID 344 (Y): N 121.000 121.000 122.492 -1.492 RESID 344 (Y): HA 4.538 4.538 4.497 0.041 RESID 344 (Y): C 175.897 175.897 174.930 0.967 RESID 344 (Y): CA 58.179 58.179 57.715 0.464 RESID 344 (Y): CB 38.600 38.600 38.410 0.190 RESID 344 (Y): H 8.040 8.040 7.744 0.296 RESID 345 (V): N 121.900 121.900 128.265 -6.365 RESID 345 (V): HA 3.939 3.939 4.281 -0.342 RESID 345 (V): C 176.143 176.143 174.430 1.713 RESID 345 (V): CA 62.867 62.867 61.734 1.133 RESID 345 (V): CB 32.799 32.799 32.638 0.161 RESID 345 (V): H 7.856 7.856 8.131 -0.275 RESID 346 (L): N 124.950 124.950 128.079 -3.129 RESID 346 (L): HA 4.243 4.243 4.584 -0.341 RESID 346 (L): C 177.747 177.747 176.361 1.386 RESID 346 (L): CA 55.500 55.500 54.573 0.927 RESID 346 (L): CB 42.252 42.252 44.266 -2.014 RESID 346 (L): H 8.127 8.127 8.361 -0.234 RESID 347 (Q): N 121.452 121.452 122.851 -1.399 RESID 347 (Q): HA 4.286 4.286 4.392 -0.106 RESID 347 (Q): C 175.833 175.833 175.175 0.658 RESID 347 (Q): CA 55.988 55.988 55.341 0.647 RESID 347 (Q): CB 29.375 29.375 29.463 -0.088 RESID 347 (Q): H 8.270 8.270 8.443 -0.173 RESID 348 (A): N 124.466 124.466 121.932 2.534 RESID 348 (A): HA 4.321 4.321 4.497 -0.176 RESID 348 (A): C 177.929 177.929 177.764 0.165 RESID 348 (A): CA 52.703 52.703 51.710 0.993 RESID 348 (A): CB 19.002 19.002 19.940 -0.938 RESID 348 (A): H 8.227 8.227 8.882 -0.655 RESID 349 (G): N 108.193 108.193 107.271 0.922 RESID 349 (G): C 174.269 174.269 174.993 -0.724 RESID 349 (G): CA 45.227 45.227 45.086 0.141 RESID 349 (G): H 8.298 8.298 8.383 -0.085 RESID 350 (G): N 108.073 108.073 111.587 -3.514 RESID 350 (G): C 172.979 172.979 174.688 -1.709 RESID 350 (G): CA 44.935 44.935 44.782 0.153 RESID 350 (G): H 8.156 8.156 7.854 0.302 RESID 351 (V): N 119.058 119.058 122.464 -3.406 RESID 351 (V): HA 4.416 4.416 4.118 0.298 RESID 351 (V): C 173.412 173.412 175.016 -1.604 RESID 351 (V): CA 60.663 60.663 62.835 -2.172 RESID 351 (V): CB 34.866 34.866 33.783 1.083 RESID 351 (V): H 8.541 8.541 8.232 0.309 RESID 352 (L): N 125.800 125.800 120.312 5.488 RESID 352 (L): HA 4.765 4.765 4.892 -0.127 RESID 352 (L): C 176.218 176.218 175.288 0.930 RESID 352 (L): CA 53.341 53.341 52.705 0.636 RESID 352 (L): CB 42.706 42.706 44.361 -1.655 RESID 352 (L): H 8.151 8.151 8.167 -0.016 RESID 353 (C): N 126.825 126.825 121.622 5.203 RESID 353 (C): HA 4.107 4.107 4.020 0.087 RESID 353 (C): C 176.655 176.655 174.945 1.710 RESID 353 (C): CA 57.731 57.731 58.469 -0.738 RESID 353 (C): CB 31.865 31.865 27.343 4.522 RESID 353 (C): H 8.794 8.794 8.753 0.041 RESID 354 (P): HA 4.420 4.420 4.267 0.153 RESID 354 (P): C 177.512 177.512 175.713 1.799 RESID 354 (P): CA 62.992 62.992 63.359 -0.367 RESID 354 (P): CB 32.567 32.567 31.312 1.255 RESID 355 (Q): N 126.800 126.800 119.045 7.755 RESID 355 (Q): HA 4.275 4.275 4.564 -0.289 RESID 355 (Q): C 175.516 175.516 174.983 0.533 RESID 355 (Q): CA 54.793 54.793 52.505 2.288 RESID 355 (Q): CB 28.547 28.547 29.317 -0.770 RESID 355 (Q): H 9.033 9.033 7.414 1.619 RESID 357 (G): C 173.229 173.229 174.789 -1.560 RESID 357 (G): CA 45.254 45.254 45.183 0.071 RESID 358 (C): N 123.500 123.500 120.129 3.371 RESID 358 (C): HA 4.533 4.533 4.444 0.089 RESID 358 (C): C 176.157 176.157 176.139 0.018 RESID 358 (C): CA 60.268 60.268 59.981 0.287 RESID 358 (C): CB 29.375 29.375 28.760 0.615 RESID 358 (C): H 7.720 7.720 7.640 0.080 RESID 359 (G): N 104.400 104.400 109.801 -5.401 RESID 359 (G): C 174.080 174.080 175.302 -1.222 RESID 359 (G): CA 46.064 46.064 46.373 -0.309 RESID 359 (G): H 7.756 7.756 8.160 -0.404 RESID 360 (M): N 121.300 121.300 119.630 1.670 RESID 360 (M): HA 4.343 4.343 4.296 0.047 RESID 360 (M): C 175.641 175.641 177.612 -1.971 RESID 360 (M): CA 55.923 55.923 56.689 -0.766 RESID 360 (M): CB 33.091 33.091 33.675 -0.584 RESID 360 (M): H 8.229 8.229 7.570 0.659 RESID 361 (G): N 109.000 109.000 105.660 3.340 RESID 361 (G): C 173.774 173.774 173.018 0.756 RESID 361 (G): CA 45.838 45.838 44.504 1.334 RESID 361 (G): H 8.347 8.347 7.726 0.621 RESID 362 (L): N 126.725 126.725 123.793 2.932 RESID 362 (L): HA 4.675 4.675 4.921 -0.246 RESID 362 (L): C 175.865 175.865 175.715 0.150 RESID 362 (L): CA 54.190 54.190 52.765 1.425 RESID 362 (L): CB 44.050 44.050 45.443 -1.393 RESID 362 (L): H 8.935 8.935 8.861 0.074 RESID 363 (L): N 123.742 123.742 119.555 4.187 RESID 363 (L): HA 4.677 4.677 4.497 0.180 RESID 363 (L): C 176.162 176.162 175.994 0.168 RESID 363 (L): CA 54.342 54.342 54.833 -0.491 RESID 363 (L): CB 42.210 42.210 43.658 -1.448 RESID 363 (L): H 8.481 8.481 8.523 -0.042 RESID 364 (V): N 120.980 120.980 121.106 -0.126 RESID 364 (V): HA 4.397 4.397 4.247 0.150 RESID 364 (V): C 175.592 175.592 175.018 0.574 RESID 364 (V): CA 60.460 60.460 61.351 -0.891 RESID 364 (V): CB 34.125 34.125 33.014 1.111 RESID 364 (V): H 8.155 8.155 8.328 -0.173 RESID 365 (E): N 126.950 126.950 121.830 5.120 RESID 365 (E): HA 4.610 4.610 4.370 0.240 RESID 365 (E): C 175.427 175.427 175.969 -0.542 RESID 365 (E): CA 54.551 54.551 56.041 -1.490 RESID 365 (E): CB 29.780 29.780 28.828 0.952 RESID 365 (E): H 8.900 8.900 8.248 0.652 RESID 366 (P): HA 4.262 4.262 4.227 0.035 RESID 366 (P): C 177.013 177.013 176.584 0.429 RESID 366 (P): CA 64.463 64.463 65.156 -0.693 RESID 366 (P): CB 32.048 32.048 31.867 0.181 RESID 367 (D): N 115.459 115.459 115.151 0.308 RESID 367 (D): HA 4.495 4.495 4.475 0.020 RESID 367 (D): C 175.123 175.123 176.067 -0.944 RESID 367 (D): CA 54.503 54.503 53.812 0.691 RESID 367 (D): CB 40.123 40.123 39.717 0.406 RESID 367 (D): H 8.439 8.439 8.317 0.122 RESID 368 (C): N 118.700 118.700 120.996 -2.296 RESID 368 (C): HA 4.570 4.570 4.253 0.317 RESID 368 (C): C 173.806 173.806 175.603 -1.797 RESID 368 (C): CA 58.581 58.581 60.259 -1.678 RESID 368 (C): CB 28.450 28.450 28.381 0.069 RESID 368 (C): H 7.515 7.515 8.011 -0.496 RESID 369 (R): HA 4.265 4.265 4.149 0.116 RESID 369 (R): C 174.908 174.908 176.121 -1.213 RESID 369 (R): CA 57.669 57.669 57.727 -0.058 RESID 369 (R): CB 32.274 32.274 30.649 1.625 RESID 370 (K): N 121.022 121.022 117.626 3.396 RESID 370 (K): HA 4.170 4.170 4.345 -0.175 RESID 370 (K): C 174.868 174.868 174.246 0.622 RESID 370 (K): CA 56.554 56.554 55.834 0.720 RESID 370 (K): CB 33.140 33.140 34.045 -0.905 RESID 370 (K): H 7.740 7.740 7.540 0.200 RESID 371 (V): N 128.362 128.362 127.247 1.115 RESID 371 (V): HA 4.133 4.133 4.122 0.011 RESID 371 (V): C 173.402 173.402 174.161 -0.759 RESID 371 (V): CA 60.777 60.777 61.682 -0.905 RESID 371 (V): CB 33.000 33.000 32.751 0.249 RESID 371 (V): H 8.647 8.647 8.706 -0.059 RESID 372 (T): N 119.667 119.667 123.711 -4.044 RESID 372 (T): HA 5.032 5.032 4.955 0.077 RESID 372 (T): C 174.339 174.339 173.741 0.598 RESID 372 (T): CA 60.881 60.881 61.543 -0.662 RESID 372 (T): CB 70.471 70.471 71.682 -1.211 RESID 372 (T): H 8.087 8.087 8.074 0.013 RESID 373 (C): N 132.554 132.554 126.501 6.053 RESID 373 (C): HA 4.802 4.802 4.529 0.273 RESID 373 (C): C 176.791 176.791 175.404 1.387 RESID 373 (C): CA 58.504 58.504 59.293 -0.789 RESID 373 (C): CB 28.311 28.311 25.182 3.129 RESID 373 (C): H 9.322 9.322 9.154 0.168 RESID 374 (Q): N 125.890 125.890 123.929 1.961 RESID 374 (Q): HA 4.000 4.000 4.376 -0.376 RESID 374 (Q): C 176.827 176.827 177.043 -0.216 RESID 374 (Q): CA 58.300 58.300 57.256 1.044 RESID 374 (Q): CB 29.664 29.664 28.495 1.169 RESID 374 (Q): H 7.856 7.856 8.430 -0.574 RESID 375 (N): N 115.342 115.342 116.042 -0.700 RESID 375 (N): HA 4.887 4.887 4.779 0.108 RESID 375 (N): C 174.049 174.049 175.001 -0.952 RESID 375 (N): CA 53.047 53.047 52.970 0.077 RESID 375 (N): CB 38.916 38.916 39.099 -0.183 RESID 375 (N): H 8.913 8.913 8.144 0.769 RESID 376 (G): N 109.098 109.098 106.115 2.983 RESID 376 (G): C 174.110 174.110 174.166 -0.056 RESID 376 (G): CA 46.386 46.386 45.505 0.881 RESID 376 (G): H 7.162 7.162 7.792 -0.630 RESID 377 (C): N 132.546 132.546 120.046 12.500 RESID 377 (C): HA 4.764 4.764 4.980 -0.216 RESID 377 (C): C 177.355 177.355 174.162 3.193 RESID 377 (C): CA 59.988 59.988 57.748 2.240 RESID 377 (C): CB 32.365 32.365 29.354 3.011 RESID 377 (C): H 9.800 9.800 8.111 1.689 RESID 378 (G): N 113.851 113.851 107.574 6.277 RESID 378 (G): C 173.404 173.404 172.645 0.759 RESID 378 (G): CA 45.863 45.863 45.664 0.199 RESID 378 (G): H 8.820 8.820 8.260 0.560 RESID 379 (Y): N 125.532 125.532 124.818 0.714 RESID 379 (Y): HA 4.478 4.478 4.820 -0.342 RESID 379 (Y): C 173.661 173.661 173.099 0.562 RESID 379 (Y): CA 59.180 59.180 57.968 1.212 RESID 379 (Y): CB 40.108 40.108 41.967 -1.859 RESID 379 (Y): H 9.054 9.054 8.337 0.717 RESID 380 (V): N 124.461 124.461 127.257 -2.796 RESID 380 (V): HA 4.818 4.818 4.581 0.237 RESID 380 (V): C 175.876 175.876 174.683 1.193 RESID 380 (V): CA 60.797 60.797 61.810 -1.013 RESID 380 (V): CB 32.610 32.610 32.045 0.564 RESID 380 (V): H 7.238 7.238 7.982 -0.744 RESID 381 (F): N 124.588 124.588 123.956 0.632 RESID 381 (F): HA 5.273 5.273 4.927 0.346 RESID 381 (F): C 173.242 173.242 174.164 -0.922 RESID 381 (F): CA 55.210 55.210 55.103 0.107 RESID 381 (F): CB 42.090 42.090 40.080 2.010 RESID 381 (F): H 9.424 9.424 7.821 1.603 RESID 382 (C): N 120.221 120.221 120.550 -0.329 RESID 382 (C): HA 4.902 4.902 4.588 0.314 RESID 382 (C): C 177.165 177.165 175.783 1.382 RESID 382 (C): CA 57.691 57.691 58.016 -0.324 RESID 382 (C): CB 32.475 32.475 29.972 2.503 RESID 382 (C): H 8.673 8.673 8.751 -0.078 RESID 383 (R): N 129.347 129.347 121.193 8.154 RESID 383 (R): HA 4.021 4.021 4.353 -0.332 RESID 383 (R): C 175.012 175.012 176.093 -1.081 RESID 383 (R): CA 58.686 58.686 57.691 0.995 RESID 383 (R): CB 30.900 30.900 30.188 0.712 RESID 383 (R): H 9.534 9.534 8.601 0.933 RESID 384 (N): N 117.772 117.772 117.439 0.333 RESID 384 (N): HA 4.708 4.708 4.801 -0.093 RESID 384 (N): C 175.656 175.656 175.122 0.534 RESID 384 (N): CA 55.778 55.778 54.010 1.768 RESID 384 (N): CB 39.475 39.475 40.992 -1.517 RESID 384 (N): H 8.840 8.840 7.935 0.905 RESID 385 (C): N 115.876 115.876 114.802 1.074 RESID 385 (C): HA 5.028 5.028 4.854 0.174 RESID 385 (C): C 175.703 175.703 173.926 1.777 RESID 385 (C): CA 58.112 58.112 56.856 1.256 RESID 385 (C): CB 32.359 32.359 29.836 2.523 RESID 385 (C): H 7.868 7.868 7.875 -0.007 RESID 386 (L): N 120.082 120.082 118.954 1.128 RESID 386 (L): HA 4.313 4.313 4.852 -0.539 RESID 386 (L): C 175.722 175.722 177.218 -1.496 RESID 386 (L): CA 57.009 57.009 54.045 2.964 RESID 386 (L): CB 38.412 38.412 40.908 -2.497 RESID 386 (L): H 8.514 8.514 8.407 0.107 RESID 387 (Q): N 117.579 117.579 119.514 -1.935 RESID 387 (Q): HA 4.776 4.776 4.459 0.317 RESID 387 (Q): C 175.299 175.299 176.932 -1.633 RESID 387 (Q): CA 54.017 54.017 55.627 -1.610 RESID 387 (Q): CB 30.307 30.307 28.739 1.568 RESID 387 (Q): H 8.248 8.248 7.547 0.701 RESID 388 (G): N 106.107 106.107 107.934 -1.827 RESID 388 (G): C 173.693 173.693 173.819 -0.126 RESID 388 (G): CA 46.180 46.180 45.099 1.081 RESID 388 (G): H 8.695 8.695 8.310 0.385 RESID 389 (Y): N 122.514 122.514 116.990 5.524 RESID 389 (Y): HA 3.658 3.658 4.205 -0.547 RESID 389 (Y): C 172.860 172.860 173.941 -1.081 RESID 389 (Y): CA 62.987 62.987 58.871 4.115 RESID 389 (Y): CB 38.052 38.052 38.490 -0.438 RESID 389 (Y): H 7.923 7.923 8.140 -0.217 RESID 390 (H): N 120.080 120.080 123.523 -3.443 RESID 390 (H): HA 4.708 4.708 4.633 0.075 RESID 390 (H): C 173.235 173.235 172.723 0.512 RESID 390 (H): CA 51.431 51.431 54.503 -3.072 RESID 390 (H): CB 31.900 31.900 31.103 0.797 RESID 390 (H): H 5.291 5.291 7.272 -1.981 RESID 391 (I): N 117.810 117.810 121.696 -3.886 RESID 391 (I): HA 4.116 4.116 4.078 0.038 RESID 391 (I): C 178.208 178.208 175.587 2.621 RESID 391 (I): CA 60.877 60.877 61.182 -0.305 RESID 391 (I): CB 39.034 39.034 38.677 0.357 RESID 391 (I): H 8.418 8.418 8.295 0.123 RESID 392 (G): N 112.387 112.387 113.822 -1.435 RESID 392 (G): C 173.565 173.565 173.358 0.207 RESID 392 (G): CA 45.258 45.258 44.366 0.892 RESID 392 (G): H 8.654 8.654 8.364 0.290 RESID 393 (E): N 119.098 119.098 120.019 -0.921 RESID 393 (E): HA 4.289 4.289 4.594 -0.305 RESID 393 (E): C 176.899 176.899 175.333 1.566 RESID 393 (E): CA 56.433 56.433 55.464 0.969 RESID 393 (E): CB 30.470 30.470 31.352 -0.882 RESID 393 (E): H 8.391 8.391 8.274 0.117 RESID 394 (C): N 122.845 122.845 119.060 3.785 RESID 394 (C): HA 3.766 3.766 4.669 -0.903 RESID 394 (C): C 175.461 175.461 174.273 1.188 RESID 394 (C): CA 59.835 59.835 58.537 1.298 RESID 394 (C): CB 30.761 30.761 27.046 3.716 RESID 394 (C): H 8.474 8.474 8.653 -0.179 RESID 395 (L): N 124.403 124.403 125.724 -1.321 RESID 395 (L): HA 4.504 4.504 4.686 -0.182 RESID 395 (L): C 175.259 175.259 174.741 0.518 RESID 395 (L): CA 52.835 52.835 53.171 -0.336 RESID 395 (L): CB 41.436 41.436 43.032 -1.596 RESID 395 (L): H 8.418 8.418 8.429 -0.011 RESID 396 (P): HA 4.370 4.370 4.422 -0.052 RESID 396 (P): C 177.006 177.006 175.850 1.156 RESID 396 (P): CA 63.096 63.096 62.518 0.578 RESID 396 (P): CB 32.072 32.072 32.505 -0.433 RESID 397 (E): N 121.574 121.574 121.639 -0.065 RESID 397 (E): HA 4.225 4.225 4.424 -0.199 RESID 397 (E): C 177.202 177.202 177.452 -0.250 RESID 397 (E): CA 57.034 57.034 56.169 0.865 RESID 397 (E): CB 30.263 30.263 30.418 -0.155 RESID 397 (E): H 8.568 8.568 8.471 0.097 RESID 398 (G): N 110.495 110.495 111.477 -0.982 RESID 398 (G): C 174.579 174.579 173.550 1.029 RESID 398 (G): CA 45.462 45.462 44.709 0.753 RESID 398 (G): H 8.515 8.515 8.301 0.214 RESID 399 (T): N 113.234 113.234 111.780 1.454 RESID 399 (T): HA 4.398 4.398 5.048 -0.650 RESID 399 (T): C 175.333 175.333 174.473 0.860 RESID 399 (T): CA 62.233 62.233 61.031 1.202 RESID 399 (T): CB 69.833 69.833 71.804 -1.971 RESID 399 (T): H 8.090 8.090 9.022 -0.932 RESID 400 (G): N 111.479 111.479 108.057 3.422 RESID 400 (G): C 174.048 174.048 172.380 1.668 RESID 400 (G): CA 45.439 45.439 44.392 1.047 RESID 400 (G): H 8.524 8.524 8.958 -0.434 RESID 401 (A): N 123.919 123.919 122.633 1.286 RESID 401 (A): HA 4.251 4.251 4.675 -0.424 RESID 401 (A): C 177.942 177.942 176.325 1.617 RESID 401 (A): CA 52.730 52.730 51.990 0.740 RESID 401 (A): CB 19.142 19.142 20.724 -1.582 RESID 401 (A): H 8.179 8.179 8.106 0.073 RESID 402 (S): N 114.904 114.904 117.318 -2.414 RESID 402 (S): HA 4.448 4.448 4.671 -0.223 RESID 402 (S): C 174.426 174.426 173.532 0.894 RESID 402 (S): CA 58.289 58.289 58.733 -0.444 RESID 402 (S): CB 63.772 63.772 63.745 0.027 RESID 402 (S): H 8.305 8.305 8.438 -0.133 RESID 403 (A): N 125.965 125.965 129.006 -3.041 RESID 403 (A): HA 4.399 4.399 4.636 -0.237 RESID 403 (A): C 177.984 177.984 176.321 1.663 RESID 403 (A): CA 52.655 52.655 52.165 0.490 RESID 403 (A): CB 19.138 19.138 19.463 -0.325 RESID 403 (A): H 8.345 8.345 8.202 0.143 RESID 404 (T): N 112.790 112.790 115.509 -2.719 RESID 404 (T): C 174.420 174.420 174.019 0.401 RESID 404 (T): CA 61.988 61.988 61.491 0.497 RESID 404 (T): CB 69.688 69.688 70.188 -0.500 RESID 404 (T): H 8.118 8.118 8.195 -0.077 RESID 405 (N): N 121.050 121.050 123.693 -2.643 RESID 405 (N): H 8.396 8.396 8.870 -0.474 RESID 407 (C): HA 4.578 4.578 4.697 -0.119 RESID 407 (C): C 174.489 174.489 174.854 -0.365 RESID 407 (C): CA 58.713 58.713 58.666 0.047 RESID 407 (C): CB 28.102 28.102 28.419 -0.317 RESID 408 (E): N 123.021 123.021 121.411 1.610 RESID 408 (E): C 175.954 175.954 175.577 0.377 RESID 408 (E): CA 56.802 56.802 56.592 0.210 RESID 408 (E): CB 30.328 30.328 30.199 0.129 RESID 408 (E): H 8.415 8.415 8.327 0.088 RESID 409 (Y): N 121.015 121.015 123.767 -2.752 RESID 409 (Y): HA 4.654 4.654 4.568 0.086 RESID 409 (Y): C 175.613 175.613 175.368 0.245 RESID 409 (Y): CA 57.669 57.669 58.314 -0.645 RESID 409 (Y): CB 38.825 38.825 39.264 -0.439 RESID 409 (Y): H 8.135 8.135 8.371 -0.236 RESID 410 (T): N 116.975 116.975 113.672 3.303 RESID 410 (T): HA 4.306 4.306 4.133 0.173 RESID 410 (T): C 173.846 173.846 173.479 0.367 RESID 410 (T): CA 61.730 61.730 62.873 -1.143 RESID 410 (T): CB 69.914 69.914 69.336 0.578 RESID 410 (T): H 8.060 8.060 7.685 0.375 RESID 411 (V): N 122.900 122.900 118.707 4.193 RESID 411 (V): HA 4.053 4.053 4.462 -0.409 RESID 411 (V): C 175.275 175.275 174.083 1.192 RESID 411 (V): CA 61.853 61.853 61.447 0.407 RESID 411 (V): CB 32.976 32.976 34.049 -1.073 RESID 411 (V): H 8.089 8.089 7.979 0.111 RESID 412 (D): N 125.924 125.924 120.155 5.769 RESID 412 (D): HA 4.850 4.850 5.112 -0.262 RESID 412 (D): CA 51.578 51.578 52.338 -0.760 RESID 412 (D): CB 41.538 41.538 41.751 -0.213 RESID 412 (D): H 8.397 8.397 8.674 -0.277 RESID 413 (P): HA 4.386 4.386 4.705 -0.319 RESID 413 (P): C 177.352 177.352 175.845 1.507 RESID 413 (P): CA 63.910 63.910 62.621 1.289 RESID 413 (P): CB 32.268 32.268 32.311 -0.043 RESID 414 (N): N 117.035 117.035 118.775 -1.740 RESID 414 (N): HA 4.677 4.677 4.904 -0.227 RESID 414 (N): C 175.532 175.532 175.255 0.277 RESID 414 (N): CA 53.824 53.824 52.344 1.480 RESID 414 (N): CB 38.728 38.728 39.480 -0.752 RESID 414 (N): H 8.496 8.496 8.273 0.223 RESID 415 (R): N 121.000 121.000 119.224 1.776 RESID 415 (R): HA 4.244 4.244 4.643 -0.399 RESID 415 (R): C 176.243 176.243 174.503 1.740 RESID 415 (R): CA 56.404 56.404 55.000 1.404 RESID 415 (R): CB 30.637 30.637 31.557 -0.920 RESID 415 (R): H 7.804 7.804 8.588 -0.784 RESID 416 (A): N 124.880 124.880 124.653 0.227 RESID 416 (A): C 177.831 177.831 176.225 1.606 RESID 416 (A): CA 52.957 52.957 52.313 0.644 RESID 416 (A): CB 19.059 19.059 18.817 0.242 RESID 416 (A): H 8.189 8.189 8.718 -0.529 RESID 417 (A): N 122.614 122.614 124.801 -2.187 RESID 417 (A): HA 4.247 4.247 4.754 -0.507 RESID 417 (A): C 178.024 178.024 175.021 3.003 RESID 417 (A): CA 52.789 52.789 52.349 0.440 RESID 417 (A): CB 19.042 19.042 21.043 -2.001 RESID 417 (A): H 8.169 8.169 8.207 -0.038 RESID 418 (E): N 119.500 119.500 121.075 -1.575 RESID 418 (E): HA 4.189 4.189 4.531 -0.342 RESID 418 (E): C 176.266 176.266 174.677 1.589 RESID 418 (E): CA 56.576 56.576 55.157 1.419 RESID 418 (E): CB 30.307 30.307 32.553 -2.246 RESID 418 (E): H 8.184 8.184 8.782 -0.598 RESID 419 (A): N 124.643 124.643 122.334 2.309 RESID 419 (A): HA 4.250 4.250 4.454 -0.204 RESID 419 (A): C 177.488 177.488 176.819 0.669 RESID 419 (A): CA 52.509 52.509 52.485 0.024 RESID 419 (A): CB 19.161 19.161 19.311 -0.150 RESID 419 (A): H 8.135 8.135 8.378 -0.243 RESID 420 (R): N 120.003 120.003 119.950 0.053 RESID 420 (R): HA 4.293 4.293 4.074 0.219 RESID 420 (R): C 176.297 176.297 174.953 1.344 RESID 420 (R): CA 55.933 55.933 56.456 -0.523 RESID 420 (R): CB 30.850 30.850 29.213 1.637 RESID 420 (R): H 8.135 8.135 8.444 -0.309 RESID 421 (W): N 122.280 122.280 122.160 0.120 RESID 421 (W): HA 4.663 4.663 4.787 -0.124 RESID 421 (W): C 175.856 175.856 176.148 -0.292 RESID 421 (W): CA 57.404 57.404 57.652 -0.248 RESID 421 (W): CB 29.437 29.437 30.228 -0.791 RESID 421 (W): H 8.159 8.159 8.403 -0.244 RESID 422 (D): N 121.980 121.980 118.696 3.284 RESID 422 (D): HA 4.495 4.495 4.784 -0.289 RESID 422 (D): C 176.184 176.184 176.453 -0.269 RESID 422 (D): CA 53.899 53.899 53.130 0.769 RESID 422 (D): CB 40.948 40.948 42.333 -1.385 RESID 422 (D): H 8.135 8.135 7.858 0.277 RESID 423 (E): N 121.990 121.990 118.720 3.270 RESID 423 (E): HA 4.090 4.090 4.254 -0.164 RESID 423 (E): C 176.720 176.720 176.431 0.289 RESID 423 (E): CA 57.169 57.169 56.391 0.778 RESID 423 (E): CB 30.156 30.156 29.560 0.596 RESID 423 (E): H 8.153 8.153 8.674 -0.521 RESID 424 (A): N 123.900 123.900 123.817 0.083 RESID 424 (A): HA 4.280 4.280 4.162 0.118 RESID 424 (A): C 178.095 178.095 176.210 1.885 RESID 424 (A): CA 53.017 53.017 52.361 0.656 RESID 424 (A): CB 19.086 19.086 18.089 0.997 RESID 424 (A): H 8.243 8.243 8.130 0.113 RESID 425 (S): N 113.881 113.881 116.215 -2.334 RESID 425 (S): HA 4.387 4.387 4.557 -0.170 RESID 425 (S): C 174.338 174.338 173.223 1.115 RESID 425 (S): CA 58.546 58.546 57.848 0.698 RESID 425 (S): CB 63.784 63.784 64.487 -0.703 RESID 425 (S): H 8.063 8.063 8.205 -0.142 RESID 426 (N): N 121.032 121.032 123.548 -2.516 RESID 426 (N): HA 4.706 4.706 4.804 -0.098 RESID 426 (N): C 175.046 175.046 175.032 0.014 RESID 426 (N): CA 53.445 53.445 52.891 0.554 RESID 426 (N): CB 38.847 38.847 39.493 -0.646 RESID 426 (N): H 8.391 8.391 8.379 0.012 RESID 427 (V): N 119.463 119.463 121.390 -1.927 RESID 427 (V): HA 4.193 4.193 4.331 -0.138 RESID 427 (V): C 176.213 176.213 175.652 0.561 RESID 427 (V): CA 62.449 62.449 62.769 -0.320 RESID 427 (V): CB 32.865 32.865 32.442 0.423 RESID 427 (V): H 7.954 7.954 8.488 -0.534 RESID 428 (T): N 118.226 118.226 122.245 -4.019 RESID 428 (T): HA 4.353 4.353 4.570 -0.217 RESID 428 (T): C 174.361 174.361 173.578 0.783 RESID 428 (T): CA 62.065 62.065 62.102 -0.038 RESID 428 (T): CB 69.729 69.729 70.084 -0.355 RESID 428 (T): H 8.225 8.225 8.468 -0.243 RESID 429 (I): N 123.910 123.910 125.586 -1.676 RESID 429 (I): HA 4.188 4.188 4.482 -0.294 RESID 429 (I): C 175.774 175.774 174.931 0.843 RESID 429 (I): CA 60.819 60.819 60.637 0.182 RESID 429 (I): CB 38.719 38.719 39.505 -0.786 RESID 429 (I): H 8.148 8.148 8.343 -0.195 RESID 430 (K): N 126.453 126.453 128.731 -2.278 RESID 430 (K): HA 4.434 4.434 4.599 -0.165 RESID 430 (K): C 176.241 176.241 175.873 0.368 RESID 430 (K): CA 55.937 55.937 55.305 0.632 RESID 430 (K): CB 33.164 33.164 33.869 -0.705 RESID 430 (K): H 8.406 8.406 8.475 -0.069 RESID 431 (V): N 122.496 122.496 126.264 -3.768 RESID 431 (V): HA 4.280 4.280 4.179 0.101 RESID 431 (V): CA 62.303 62.303 62.911 -0.608 RESID 431 (V): CB 33.132 33.132 32.631 0.501 RESID 431 (V): H 8.312 8.312 8.784 -0.472 RESID 432 (S): HA 4.486 4.486 4.758 -0.272 RESID 432 (S): C 173.834 173.834 173.054 0.780 RESID 432 (S): CA 58.650 58.650 58.366 0.284 RESID 432 (S): CB 64.152 64.152 63.919 0.233 RESID 433 (T): N 114.706 114.706 112.356 2.350 RESID 433 (T): HA 5.446 5.446 5.322 0.124 RESID 433 (T): C 173.979 173.979 173.923 0.056 RESID 433 (T): CA 60.412 60.412 60.023 0.389 RESID 433 (T): CB 71.896 71.896 71.767 0.129 RESID 433 (T): H 7.833 7.833 7.536 0.297 RESID 434 (K): N 122.492 122.492 122.202 0.290 RESID 434 (K): HA 4.709 4.709 4.950 -0.241 RESID 434 (K): C 173.589 173.589 174.745 -1.156 RESID 434 (K): CA 54.375 54.375 52.661 1.714 RESID 434 (K): CB 36.925 36.925 33.387 3.538 RESID 434 (K): H 8.937 8.937 9.115 -0.178 RESID 435 (P): HA 4.267 4.267 4.707 -0.440 RESID 435 (P): C 175.238 175.238 176.517 -1.279 RESID 435 (P): CA 60.923 60.923 62.526 -1.603 RESID 435 (P): CB 31.086 31.086 31.072 0.014 RESID 436 (C): N 125.422 125.422 125.960 -0.538 RESID 436 (C): HA 3.430 3.430 4.371 -0.941 RESID 436 (C): C 176.770 176.770 175.806 0.964 RESID 436 (C): CA 57.016 57.016 57.016 0.000 RESID 436 (C): CB 31.698 31.698 28.016 3.682 RESID 436 (C): H 7.768 7.768 8.758 -0.990 RESID 437 (P): HA 3.858 3.858 4.163 -0.305 RESID 437 (P): C 173.608 173.608 176.291 -2.683 RESID 437 (P): CA 64.213 64.213 64.154 0.059 RESID 437 (P): CB 32.449 32.449 31.441 1.008 RESID 438 (K): N 118.600 118.600 117.785 0.815 RESID 438 (K): HA 3.970 3.970 4.035 -0.065 RESID 438 (K): C 176.887 176.887 177.493 -0.606 RESID 438 (K): CA 57.687 57.687 57.161 0.526 RESID 438 (K): CB 33.124 33.124 32.974 0.150 RESID 438 (K): H 8.390 8.390 7.525 0.865 RESID 439 (C): N 118.950 118.950 116.029 2.921 RESID 439 (C): HA 4.746 4.746 4.608 0.138 RESID 439 (C): C 176.650 176.650 175.612 1.038 RESID 439 (C): CA 59.348 59.348 58.135 1.214 RESID 439 (C): CB 31.196 31.196 27.733 3.463 RESID 439 (C): H 8.357 8.357 7.775 0.582 RESID 440 (R): N 117.200 117.200 119.649 -2.449 RESID 440 (R): HA 3.968 3.968 4.112 -0.144 RESID 440 (R): C 175.253 175.253 175.253 0.000 RESID 440 (R): CA 56.900 56.900 56.571 0.329 RESID 440 (R): CB 26.041 26.041 27.557 -1.516 RESID 440 (R): H 8.065 8.065 8.140 -0.075 RESID 441 (T): N 122.400 122.400 111.478 10.922 RESID 441 (T): HA 4.371 4.371 4.740 -0.369 RESID 441 (T): C 173.702 173.702 172.908 0.794 RESID 441 (T): CA 63.194 63.194 58.788 4.406 RESID 441 (T): CB 68.933 68.933 69.746 -0.813 RESID 441 (T): H 8.643 8.643 7.697 0.946 RESID 442 (P): HA 4.147 4.147 4.777 -0.630 RESID 442 (P): C 176.215 176.215 175.977 0.238 RESID 442 (P): CA 64.197 64.197 62.490 1.707 RESID 442 (P): CB 32.044 32.044 31.199 0.845 RESID 443 (T): N 122.932 122.932 122.428 0.504 RESID 443 (T): HA 4.665 4.665 4.452 0.213 RESID 443 (T): C 172.133 172.133 174.305 -2.172 RESID 443 (T): CA 62.566 62.566 62.312 0.255 RESID 443 (T): CB 71.562 71.562 69.958 1.604 RESID 443 (T): H 9.116 9.116 9.035 0.081 RESID 444 (E): N 126.390 126.390 128.846 -2.456 RESID 444 (E): HA 4.942 4.942 4.443 0.499 RESID 444 (E): C 175.292 175.292 176.307 -1.015 RESID 444 (E): CA 55.049 55.049 56.769 -1.720 RESID 444 (E): CB 31.861 31.861 30.367 1.494 RESID 444 (E): H 8.720 8.720 8.913 -0.193 RESID 445 (R): N 123.505 123.505 127.483 -3.978 RESID 445 (R): HA 3.711 3.711 4.578 -0.867 RESID 445 (R): C 175.289 175.289 175.666 -0.377 RESID 445 (R): CA 55.856 55.856 55.126 0.730 RESID 445 (R): CB 30.675 30.675 32.255 -1.580 RESID 445 (R): H 8.157 8.157 8.580 -0.423 RESID 446 (D): N 126.800 126.800 122.739 4.061 RESID 446 (D): HA 4.641 4.641 4.733 -0.092 RESID 446 (D): C 176.020 176.020 176.006 0.014 RESID 446 (D): CA 52.952 52.952 53.654 -0.702 RESID 446 (D): CB 41.400 41.400 43.710 -2.310 RESID 446 (D): H 8.476 8.476 8.481 -0.005 RESID 447 (G): N 111.262 111.262 109.852 1.410 RESID 447 (G): C 174.073 174.073 174.698 -0.625 RESID 447 (G): CA 45.832 45.832 45.874 -0.042 RESID 447 (G): H 8.056 8.056 8.737 -0.681 RESID 448 (G): N 108.655 108.655 113.952 -5.297 RESID 448 (G): C 174.020 174.020 174.538 -0.518 RESID 448 (G): CA 45.267 45.267 44.716 0.551 RESID 448 (G): H 8.380 8.380 8.528 -0.148 RESID 449 (C): N 120.628 120.628 120.594 0.034 RESID 449 (C): HA 3.997 3.997 4.401 -0.404 RESID 449 (C): C 174.855 174.855 175.174 -0.319 RESID 449 (C): CA 59.291 59.291 58.178 1.113 RESID 449 (C): CB 28.000 28.000 28.670 -0.670 RESID 449 (C): H 7.832 7.832 7.611 0.221 RESID 450 (M): N 123.947 123.947 119.765 4.182 RESID 450 (M): HA 4.551 4.551 4.373 0.178 RESID 450 (M): C 174.658 174.658 175.599 -0.941 RESID 450 (M): CA 54.970 54.970 56.287 -1.317 RESID 450 (M): CB 34.100 34.100 33.268 0.832 RESID 450 (M): H 8.916 8.916 8.222 0.694 RESID 451 (H): N 120.490 120.490 119.762 0.728 RESID 451 (H): HA 3.679 3.679 5.031 -1.352 RESID 451 (H): C 172.443 172.443 174.299 -1.856 RESID 451 (H): CA 53.812 53.812 54.682 -0.870 RESID 451 (H): CB 28.900 28.900 30.762 -1.862 RESID 451 (H): H 7.557 7.557 7.591 -0.034 RESID 452 (M): N 128.800 128.800 124.400 4.400 RESID 452 (M): HA 4.320 4.320 4.608 -0.288 RESID 452 (M): C 175.479 175.479 173.959 1.520 RESID 452 (M): CA 52.589 52.589 54.059 -1.470 RESID 452 (M): CB 28.074 28.074 34.364 -6.290 RESID 452 (M): H 9.087 9.087 8.140 0.947 RESID 453 (V): N 122.200 122.200 116.532 5.668 RESID 453 (V): HA 4.794 4.794 4.140 0.654 RESID 453 (V): C 175.476 175.476 174.751 0.725 RESID 453 (V): CA 61.380 61.380 59.170 2.210 RESID 453 (V): CB 33.089 33.089 33.942 -0.853 RESID 453 (V): H 8.016 8.016 7.871 0.145 RESID 454 (C): N 130.353 130.353 125.286 5.067 RESID 454 (C): HA 4.595 4.595 4.718 -0.123 RESID 454 (C): C 177.833 177.833 175.084 2.749 RESID 454 (C): CA 61.571 61.571 58.500 3.071 RESID 454 (C): CB 32.045 32.045 25.976 6.069 RESID 454 (C): H 8.989 8.989 8.708 0.281 RESID 455 (T): N 119.000 119.000 123.535 -4.535 RESID 455 (T): HA 4.393 4.393 4.313 0.080 RESID 455 (T): C 175.264 175.264 173.685 1.579 RESID 455 (T): CA 61.644 61.644 62.154 -0.510 RESID 455 (T): CB 69.400 69.400 68.345 1.055 RESID 455 (T): H 8.533 8.533 8.514 0.019 RESID 456 (R): N 128.900 128.900 129.371 -0.471 RESID 456 (R): HA 4.225 4.225 4.583 -0.358 RESID 456 (R): C 177.782 177.782 174.581 3.201 RESID 456 (R): CA 56.950 56.950 54.322 2.628 RESID 456 (R): CB 30.050 30.050 33.107 -3.057 RESID 456 (R): H 9.036 9.036 7.841 1.195 RESID 457 (A): N 133.152 133.152 127.369 5.783 RESID 457 (A): HA 4.146 4.146 4.196 -0.050 RESID 457 (A): C 178.757 178.757 177.687 1.070 RESID 457 (A): CA 53.929 53.929 53.286 0.643 RESID 457 (A): CB 17.710 17.710 18.257 -0.547 RESID 457 (A): H 9.042 9.042 8.854 0.188 RESID 458 (G): N 111.200 111.200 110.492 0.708 RESID 458 (G): C 173.558 173.558 173.959 -0.401 RESID 458 (G): CA 45.436 45.436 44.717 0.720 RESID 458 (G): H 8.830 8.830 8.530 0.300 RESID 459 (C): N 123.040 123.040 118.583 4.457 RESID 459 (C): HA 4.622 4.622 4.973 -0.351 RESID 459 (C): C 176.591 176.591 174.956 1.635 RESID 459 (C): CA 60.499 60.499 59.291 1.208 RESID 459 (C): CB 30.174 30.174 29.546 0.628 RESID 459 (C): H 8.042 8.042 8.386 -0.344 RESID 460 (G): N 104.500 104.500 112.284 -7.784 RESID 460 (G): C 173.716 173.716 173.424 0.292 RESID 460 (G): CA 46.008 46.008 45.726 0.282 RESID 460 (G): H 7.705 7.705 8.357 -0.652 RESID 461 (F): N 124.949 124.949 120.913 4.036 RESID 461 (F): HA 4.580 4.580 4.856 -0.276 RESID 461 (F): C 174.447 174.447 173.137 1.310 RESID 461 (F): CA 59.946 59.946 56.889 3.057 RESID 461 (F): CB 41.300 41.300 42.434 -1.135 RESID 461 (F): H 8.947 8.947 7.645 1.302 RESID 462 (E): N 125.272 125.272 125.955 -0.683 RESID 462 (E): HA 5.721 5.721 4.508 1.213 RESID 462 (E): C 176.067 176.067 174.374 1.693 RESID 462 (E): CA 54.624 54.624 54.562 0.062 RESID 462 (E): CB 31.255 31.255 31.895 -0.640 RESID 462 (E): H 7.799 7.799 7.948 -0.149 RESID 463 (W): N 121.524 121.524 117.311 4.213 RESID 463 (W): HA 5.506 5.506 5.168 0.338 RESID 463 (W): C 172.844 172.844 175.186 -2.342 RESID 463 (W): CA 53.771 53.771 55.102 -1.331 RESID 463 (W): CB 31.736 31.736 31.305 0.431 RESID 463 (W): H 9.300 9.300 7.363 1.937 RESID 464 (C): N 120.868 120.868 120.789 0.079 RESID 464 (C): HA 5.416 5.416 5.005 0.411 RESID 464 (C): C 177.213 177.213 176.343 0.870 RESID 464 (C): CA 57.776 57.776 59.478 -1.702 RESID 464 (C): CB 32.930 32.930 28.894 4.036 RESID 464 (C): H 8.752 8.752 8.983 -0.231 RESID 465 (W): N 131.209 131.209 129.052 2.157 RESID 465 (W): HA 4.427 4.427 4.546 -0.119 RESID 465 (W): C 176.051 176.051 176.060 -0.009 RESID 465 (W): CA 60.763 60.763 59.776 0.987 RESID 465 (W): CB 31.126 31.126 29.651 1.475 RESID 465 (W): H 9.809 9.809 8.430 1.379 RESID 466 (V): N 118.233 118.233 116.500 1.733 RESID 466 (V): HA 3.624 3.624 3.391 0.233 RESID 466 (V): C 178.943 178.943 176.559 2.384 RESID 466 (V): CA 65.602 65.602 64.473 1.129 RESID 466 (V): CB 33.172 33.172 31.568 1.604 RESID 466 (V): H 8.627 8.627 8.162 0.465 RESID 467 (C): HA 3.431 3.431 4.588 -1.157 RESID 467 (C): CA 56.999 56.999 56.918 0.081 RESID 467 (C): CB 31.870 31.870 27.994 3.876 RESID 467 (C): H 7.820 7.820 8.020 -0.200 RESID 468 (Q): HA 4.036 4.036 4.697 -0.661 RESID 468 (Q): CA 58.051 58.051 55.719 2.332 RESID 468 (Q): CB 26.476 26.476 27.570 -1.094 RESID 469 (T): HA 4.685 4.685 4.638 0.047 RESID 469 (T): C 173.351 173.351 173.268 0.083 RESID 469 (T): CA 59.176 59.176 60.081 -0.905 RESID 469 (T): CB 71.775 71.775 71.612 0.163 RESID 470 (E): N 120.940 120.940 121.315 -0.375 RESID 470 (E): HA 4.293 4.293 5.001 -0.708 RESID 470 (E): C 175.539 175.539 177.066 -1.527 RESID 470 (E): CA 57.015 57.015 54.414 2.601 RESID 470 (E): CB 29.965 29.965 31.746 -1.781 RESID 470 (E): H 8.912 8.912 8.711 0.201 RESID 471 (W): N 126.998 126.998 124.608 2.390 RESID 471 (W): HA 4.293 4.293 4.510 -0.217 RESID 471 (W): C 175.408 175.408 174.839 0.569 RESID 471 (W): CA 58.220 58.220 56.856 1.364 RESID 471 (W): CB 29.500 29.500 27.773 1.726 RESID 471 (W): H 8.350 8.350 8.927 -0.577 RESID 472 (T): N 117.480 117.480 119.689 -2.209 RESID 472 (T): HA 4.444 4.444 4.475 -0.031 RESID 472 (T): CA 58.930 58.930 60.649 -1.719 RESID 472 (T): H 8.069 8.069 7.701 0.368 RESID 473 (R): HA 3.773 3.773 4.010 -0.237 RESID 473 (R): C 178.053 178.053 177.411 0.642 RESID 473 (R): CA 58.088 58.088 58.589 -0.501 RESID 473 (R): CB 29.426 29.426 30.191 -0.765 RESID 474 (D): N 119.900 119.900 119.025 0.875 RESID 474 (D): HA 4.215 4.215 4.485 -0.270 RESID 474 (D): C 178.197 178.197 178.250 -0.053 RESID 474 (D): CA 56.802 56.802 57.123 -0.321 RESID 474 (D): CB 40.182 40.182 40.727 -0.545 RESID 474 (D): H 7.718 7.718 8.544 -0.826 RESID 475 (C): N 121.000 121.000 117.793 3.207 RESID 475 (C): HA 3.367 3.367 4.302 -0.935 RESID 475 (C): CA 64.533 64.533 60.984 3.549 RESID 475 (C): CB 29.092 29.092 26.139 2.953 RESID 475 (C): H 6.953 6.953 7.892 -0.939 RESID 476 (M): HA 4.021 4.021 3.649 0.372 RESID 476 (M): CA 58.010 58.010 58.100 -0.090 RESID 476 (M): CB 32.550 32.550 32.578 -0.028 RESID 477 (G): N 111.938 111.938 102.484 9.454 RESID 477 (G): C 174.406 174.406 173.823 0.583 RESID 477 (G): CA 45.616 45.616 44.985 0.631 RESID 477 (G): H 9.155 9.155 7.836 1.319 RESID 478 (A): N 121.900 121.900 124.973 -3.073 RESID 478 (A): HA 4.291 4.291 4.416 -0.125 RESID 478 (A): C 178.196 178.196 177.651 0.545 RESID 478 (A): CA 53.440 53.440 53.983 -0.543 RESID 478 (A): CB 20.390 20.390 19.708 0.682 RESID 478 (A): H 7.347 7.347 7.736 -0.389 RESID 479 (H): N 115.200 115.200 111.577 3.623 RESID 479 (H): HA 4.903 4.903 4.864 0.039 RESID 479 (H): C 173.325 173.325 175.436 -2.111 RESID 479 (H): CA 54.526 54.526 55.094 -0.568 RESID 479 (H): CB 27.600 27.600 30.278 -2.678 RESID 479 (H): H 8.297 8.297 7.706 0.591 RESID 480 (W): N 121.780 121.780 122.355 -0.575 RESID 480 (W): HA 4.295 4.295 4.150 0.145 RESID 480 (W): C 175.568 175.568 175.356 0.212 RESID 480 (W): CA 58.358 58.358 58.812 -0.454 RESID 480 (W): CB 29.550 29.550 29.878 -0.329 RESID 480 (W): H 8.081 8.081 7.294 0.787 RESID 481 (F): HA 4.845 4.845 4.514 0.331 RESID 481 (F): C 175.126 175.126 175.835 -0.709 RESID 481 (F): CA 56.471 56.471 58.756 -2.285 RESID 481 (F): CB 41.006 41.006 37.965 3.042 N HA C CA CB H RESID 344 (Y): -1.492 0.041 0.967 0.464 0.190 0.296 RESID 345 (V): -6.365 -0.342 1.713 1.133 0.161 -0.275 RESID 346 (L): -3.129 -0.341 1.386 0.927 -2.014 -0.234 RESID 347 (Q): -1.399 -0.106 0.658 0.647 -0.088 -0.173 RESID 348 (A): 2.534 -0.176 0.165 0.993 -0.938 -0.655 RESID 349 (G): 0.922 ----- -0.724 0.141 ----- -0.085 RESID 350 (G): -3.514 ----- -1.709 0.153 ----- 0.302 RESID 351 (V): -3.406 0.298 -1.604 -2.172 1.083 0.309 RESID 352 (L): 5.488 -0.127 0.930 0.636 -1.655 -0.016 RESID 353 (C): 5.203 0.087 1.710 -0.738 4.522 0.041 RESID 354 (P): ----- 0.153 1.799 -0.367 1.255 ----- RESID 355 (Q): 7.755 -0.289 0.533 2.288 -0.770 1.619 RESID 357 (G): ----- ----- -1.560 0.071 ----- ----- RESID 358 (C): 3.371 0.089 0.018 0.287 0.615 0.080 RESID 359 (G): -5.401 ----- -1.222 -0.309 ----- -0.404 RESID 360 (M): 1.670 0.047 -1.971 -0.766 -0.584 0.659 RESID 361 (G): 3.340 ----- 0.756 1.334 ----- 0.621 RESID 362 (L): 2.932 -0.246 0.150 1.425 -1.393 0.074 RESID 363 (L): 4.187 0.180 0.168 -0.491 -1.448 -0.042 RESID 364 (V): -0.126 0.150 0.574 -0.891 1.111 -0.173 RESID 365 (E): 5.120 0.240 -0.542 -1.490 0.952 0.652 RESID 366 (P): ----- 0.035 0.429 -0.693 0.181 ----- RESID 367 (D): 0.308 0.020 -0.944 0.691 0.406 0.122 RESID 368 (C): -2.296 0.317 -1.797 -1.678 0.069 -0.496 RESID 369 (R): ----- 0.116 -1.213 -0.058 1.625 ----- RESID 370 (K): 3.396 -0.175 0.622 0.720 -0.905 0.200 RESID 371 (V): 1.115 0.011 -0.759 -0.905 0.249 -0.059 RESID 372 (T): -4.044 0.077 0.598 -0.662 -1.211 0.013 RESID 373 (C): 6.053 0.273 1.387 -0.789 3.129 0.168 RESID 374 (Q): 1.961 -0.376 -0.216 1.044 1.169 -0.574 RESID 375 (N): -0.700 0.108 -0.952 0.077 -0.183 0.769 RESID 376 (G): 2.983 ----- -0.056 0.881 ----- -0.630 RESID 377 (C): 12.500 -0.216 3.193 2.240 3.011 1.689 RESID 378 (G): 6.277 ----- 0.759 0.199 ----- 0.560 RESID 379 (Y): 0.714 -0.342 0.562 1.212 -1.859 0.717 RESID 380 (V): -2.796 0.237 1.193 -1.013 0.564 -0.744 RESID 381 (F): 0.632 0.346 -0.922 0.107 2.010 1.603 RESID 382 (C): -0.329 0.314 1.382 -0.324 2.503 -0.078 RESID 383 (R): 8.154 -0.332 -1.081 0.995 0.712 0.933 RESID 384 (N): 0.333 -0.093 0.534 1.768 -1.517 0.905 RESID 385 (C): 1.074 0.174 1.777 1.256 2.523 -0.007 RESID 386 (L): 1.128 -0.539 -1.496 2.964 -2.497 0.107 RESID 387 (Q): -1.935 0.317 -1.633 -1.610 1.568 0.701 RESID 388 (G): -1.827 ----- -0.126 1.081 ----- 0.385 RESID 389 (Y): 5.524 -0.547 -1.081 4.115 -0.438 -0.217 RESID 390 (H): -3.443 0.075 0.512 -3.072 0.797 -1.981 RESID 391 (I): -3.886 0.038 2.621 -0.305 0.357 0.123 RESID 392 (G): -1.435 ----- 0.207 0.892 ----- 0.290 RESID 393 (E): -0.921 -0.305 1.566 0.969 -0.882 0.117 RESID 394 (C): 3.785 -0.903 1.188 1.298 3.716 -0.179 RESID 395 (L): -1.321 -0.182 0.518 -0.336 -1.596 -0.011 RESID 396 (P): ----- -0.052 1.156 0.578 -0.433 ----- RESID 397 (E): -0.065 -0.199 -0.250 0.865 -0.155 0.097 RESID 398 (G): -0.982 ----- 1.029 0.753 ----- 0.214 RESID 399 (T): 1.454 -0.650 0.860 1.202 -1.971 -0.932 RESID 400 (G): 3.422 ----- 1.668 1.047 ----- -0.434 RESID 401 (A): 1.286 -0.424 1.617 0.740 -1.582 0.073 RESID 402 (S): -2.414 -0.223 0.894 -0.444 0.027 -0.133 RESID 403 (A): -3.041 -0.237 1.663 0.490 -0.325 0.143 RESID 404 (T): -2.719 ----- 0.401 0.497 -0.500 -0.077 RESID 405 (N): -2.643 ----- ----- ----- ----- -0.474 RESID 407 (C): ----- -0.119 -0.365 0.047 -0.317 ----- RESID 408 (E): 1.610 ----- 0.377 0.210 0.129 0.088 RESID 409 (Y): -2.752 0.086 0.245 -0.645 -0.439 -0.236 RESID 410 (T): 3.303 0.173 0.367 -1.143 0.578 0.375 RESID 411 (V): 4.193 -0.409 1.192 0.407 -1.073 0.111 RESID 412 (D): 5.769 -0.262 ----- -0.760 -0.213 -0.277 RESID 413 (P): ----- -0.319 1.507 1.289 -0.043 ----- RESID 414 (N): -1.740 -0.227 0.277 1.480 -0.752 0.223 RESID 415 (R): 1.776 -0.399 1.740 1.404 -0.920 -0.784 RESID 416 (A): 0.227 ----- 1.606 0.644 0.242 -0.529 RESID 417 (A): -2.187 -0.507 3.003 0.440 -2.001 -0.038 RESID 418 (E): -1.575 -0.342 1.589 1.419 -2.246 -0.598 RESID 419 (A): 2.309 -0.204 0.669 0.024 -0.150 -0.243 RESID 420 (R): 0.053 0.219 1.344 -0.523 1.637 -0.309 RESID 421 (W): 0.120 -0.124 -0.292 -0.248 -0.791 -0.244 RESID 422 (D): 3.284 -0.289 -0.269 0.769 -1.385 0.277 RESID 423 (E): 3.270 -0.164 0.289 0.778 0.596 -0.521 RESID 424 (A): 0.083 0.118 1.885 0.656 0.997 0.113 RESID 425 (S): -2.334 -0.170 1.115 0.698 -0.703 -0.142 RESID 426 (N): -2.516 -0.098 0.014 0.554 -0.646 0.012 RESID 427 (V): -1.927 -0.138 0.561 -0.320 0.423 -0.534 RESID 428 (T): -4.019 -0.217 0.783 -0.038 -0.355 -0.243 RESID 429 (I): -1.676 -0.294 0.843 0.182 -0.786 -0.195 RESID 430 (K): -2.278 -0.165 0.368 0.632 -0.705 -0.069 RESID 431 (V): -3.768 0.101 ----- -0.608 0.501 -0.472 RESID 432 (S): ----- -0.272 0.780 0.284 0.233 ----- RESID 433 (T): 2.350 0.124 0.056 0.389 0.129 0.297 RESID 434 (K): 0.290 -0.241 -1.156 1.714 3.538 -0.178 RESID 435 (P): ----- -0.440 -1.279 -1.603 0.014 ----- RESID 436 (C): -0.538 -0.941 0.964 0.000 3.682 -0.990 RESID 437 (P): ----- -0.305 -2.683 0.059 1.008 ----- RESID 438 (K): 0.815 -0.065 -0.606 0.526 0.150 0.865 RESID 439 (C): 2.921 0.138 1.038 1.214 3.463 0.582 RESID 440 (R): -2.449 -0.144 0.000 0.329 -1.516 -0.075 RESID 441 (T): 10.922 -0.369 0.794 4.406 -0.813 0.946 RESID 442 (P): ----- -0.630 0.238 1.707 0.845 ----- RESID 443 (T): 0.504 0.213 -2.172 0.255 1.604 0.081 RESID 444 (E): -2.456 0.499 -1.015 -1.720 1.494 -0.193 RESID 445 (R): -3.978 -0.867 -0.377 0.730 -1.580 -0.423 RESID 446 (D): 4.061 -0.092 0.014 -0.702 -2.310 -0.005 RESID 447 (G): 1.410 ----- -0.625 -0.042 ----- -0.681 RESID 448 (G): -5.297 ----- -0.518 0.551 ----- -0.148 RESID 449 (C): 0.034 -0.404 -0.319 1.113 -0.670 0.221 RESID 450 (M): 4.182 0.178 -0.941 -1.317 0.832 0.694 RESID 451 (H): 0.728 -1.352 -1.856 -0.870 -1.862 -0.034 RESID 452 (M): 4.400 -0.288 1.520 -1.470 -6.290 0.947 RESID 453 (V): 5.668 0.654 0.725 2.210 -0.853 0.145 RESID 454 (C): 5.067 -0.123 2.749 3.071 6.069 0.281 RESID 455 (T): -4.535 0.080 1.579 -0.510 1.055 0.019 RESID 456 (R): -0.471 -0.358 3.201 2.628 -3.057 1.195 RESID 457 (A): 5.783 -0.050 1.070 0.643 -0.547 0.188 RESID 458 (G): 0.708 ----- -0.401 0.720 ----- 0.300 RESID 459 (C): 4.457 -0.351 1.635 1.208 0.628 -0.344 RESID 460 (G): -7.784 ----- 0.292 0.282 ----- -0.652 RESID 461 (F): 4.036 -0.276 1.310 3.057 -1.135 1.302 RESID 462 (E): -0.683 1.213 1.693 0.062 -0.640 -0.149 RESID 463 (W): 4.213 0.338 -2.342 -1.331 0.431 1.937 RESID 464 (C): 0.079 0.411 0.870 -1.702 4.036 -0.231 RESID 465 (W): 2.157 -0.119 -0.009 0.987 1.475 1.379 RESID 466 (V): 1.733 0.233 2.384 1.129 1.604 0.465 RESID 467 (C): ----- -1.157 ----- 0.081 3.876 -0.200 RESID 468 (Q): ----- -0.661 ----- 2.332 -1.094 ----- RESID 469 (T): ----- 0.047 0.083 -0.905 0.163 ----- RESID 470 (E): -0.375 -0.708 -1.527 2.601 -1.781 0.201 RESID 471 (W): 2.390 -0.217 0.569 1.364 1.726 -0.577 RESID 472 (T): -2.209 -0.031 ----- -1.719 ----- 0.368 RESID 473 (R): ----- -0.237 0.642 -0.501 -0.765 ----- RESID 474 (D): 0.875 -0.270 -0.053 -0.321 -0.545 -0.826 RESID 475 (C): 3.207 -0.935 ----- 3.549 2.953 -0.939 RESID 476 (M): ----- 0.372 ----- -0.090 -0.028 ----- RESID 477 (G): 9.454 ----- 0.583 0.631 ----- 1.319 RESID 478 (A): -3.073 -0.125 0.545 -0.543 0.682 -0.389 RESID 479 (H): 3.623 0.039 -2.111 -0.568 -2.678 0.591 RESID 480 (W): -0.575 0.145 0.212 -0.454 -0.329 0.787 RESID 481 (F): ----- 0.331 -0.709 -2.285 3.042 ----- DATA CS_STAT_INFO N RMS: 3.629 ppm Count: 120 Average Difference: -0.791 +/- 3.556 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 146 Average Difference: 0.079 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.232 ppm Count: 129 Average Difference: -0.324 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 136 Average Difference: -0.364 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.746 ppm Count: 119 Average Difference: -0.148 +/- 1.747 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 121 Average Difference: -0.074 +/- 0.602 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 121.285 -0.240 RESID 343 (E): HA 4.165 4.165 4.677 -0.512 RESID 343 (E): C 176.529 176.529 174.354 2.175 RESID 343 (E): CA 57.162 57.162 55.516 1.646 RESID 343 (E): CB 30.204 30.204 30.654 -0.450 RESID 343 (E): H 8.293 8.293 8.268 0.025 RESID 344 (Y): N 121.000 121.000 118.265 2.735 RESID 344 (Y): HA 4.538 4.538 4.618 -0.080 RESID 344 (Y): C 175.897 175.897 174.541 1.356 RESID 344 (Y): CA 58.179 58.179 57.620 0.559 RESID 344 (Y): CB 38.600 38.600 39.230 -0.630 RESID 344 (Y): H 8.040 8.040 8.405 -0.365 RESID 345 (V): N 121.900 121.900 124.576 -2.676 RESID 345 (V): HA 3.939 3.939 4.120 -0.181 RESID 345 (V): C 176.143 176.143 175.464 0.679 RESID 345 (V): CA 62.867 62.867 62.747 0.120 RESID 345 (V): CB 32.799 32.799 31.652 1.147 RESID 345 (V): H 7.856 7.856 8.163 -0.307 RESID 346 (L): N 124.950 124.950 126.848 -1.898 RESID 346 (L): HA 4.243 4.243 4.913 -0.670 RESID 346 (L): C 177.747 177.747 175.854 1.893 RESID 346 (L): CA 55.500 55.500 54.282 1.218 RESID 346 (L): CB 42.252 42.252 43.749 -1.497 RESID 346 (L): H 8.127 8.127 8.484 -0.357 RESID 347 (Q): N 121.452 121.452 123.350 -1.898 RESID 347 (Q): HA 4.286 4.286 4.503 -0.217 RESID 347 (Q): C 175.833 175.833 174.666 1.167 RESID 347 (Q): CA 55.988 55.988 55.806 0.182 RESID 347 (Q): CB 29.375 29.375 31.354 -1.979 RESID 347 (Q): H 8.270 8.270 8.585 -0.315 RESID 348 (A): N 124.466 124.466 126.531 -2.065 RESID 348 (A): HA 4.321 4.321 4.734 -0.413 RESID 348 (A): C 177.929 177.929 177.243 0.686 RESID 348 (A): CA 52.703 52.703 51.536 1.167 RESID 348 (A): CB 19.002 19.002 19.235 -0.233 RESID 348 (A): H 8.227 8.227 8.655 -0.428 RESID 349 (G): N 108.193 108.193 110.460 -2.267 RESID 349 (G): C 174.269 174.269 174.224 0.045 RESID 349 (G): CA 45.227 45.227 44.806 0.421 RESID 349 (G): H 8.298 8.298 8.546 -0.248 RESID 350 (G): N 108.073 108.073 109.585 -1.512 RESID 350 (G): C 172.979 172.979 173.258 -0.279 RESID 350 (G): CA 44.935 44.935 44.167 0.768 RESID 350 (G): H 8.156 8.156 8.216 -0.060 RESID 351 (V): N 119.058 119.058 118.396 0.662 RESID 351 (V): HA 4.416 4.416 4.452 -0.036 RESID 351 (V): C 173.412 173.412 174.986 -1.574 RESID 351 (V): CA 60.663 60.663 61.281 -0.618 RESID 351 (V): CB 34.866 34.866 35.881 -1.015 RESID 351 (V): H 8.541 8.541 8.756 -0.215 RESID 352 (L): N 125.800 125.800 123.008 2.792 RESID 352 (L): HA 4.765 4.765 4.637 0.128 RESID 352 (L): C 176.218 176.218 175.658 0.560 RESID 352 (L): CA 53.341 53.341 53.207 0.134 RESID 352 (L): CB 42.706 42.706 44.301 -1.595 RESID 352 (L): H 8.151 8.151 8.242 -0.091 RESID 353 (C): N 126.825 126.825 123.638 3.187 RESID 353 (C): HA 4.107 4.107 4.182 -0.075 RESID 353 (C): C 176.655 176.655 175.518 1.137 RESID 353 (C): CA 57.731 57.731 55.971 1.760 RESID 353 (C): CB 31.865 31.865 27.527 4.338 RESID 353 (C): H 8.794 8.794 8.652 0.142 RESID 354 (P): HA 4.420 4.420 4.107 0.313 RESID 354 (P): C 177.512 177.512 175.882 1.630 RESID 354 (P): CA 62.992 62.992 62.920 0.072 RESID 354 (P): CB 32.567 32.567 31.237 1.330 RESID 355 (Q): N 126.800 126.800 119.855 6.945 RESID 355 (Q): HA 4.275 4.275 4.218 0.057 RESID 355 (Q): C 175.516 175.516 174.352 1.164 RESID 355 (Q): CA 54.793 54.793 53.510 1.283 RESID 355 (Q): CB 28.547 28.547 27.873 0.673 RESID 355 (Q): H 9.033 9.033 7.166 1.867 RESID 357 (G): C 173.229 173.229 174.411 -1.182 RESID 357 (G): CA 45.254 45.254 44.477 0.777 RESID 358 (C): N 123.500 123.500 120.737 2.763 RESID 358 (C): HA 4.533 4.533 4.470 0.063 RESID 358 (C): C 176.157 176.157 176.007 0.150 RESID 358 (C): CA 60.268 60.268 60.072 0.196 RESID 358 (C): CB 29.375 29.375 28.205 1.170 RESID 358 (C): H 7.720 7.720 8.138 -0.418 RESID 359 (G): N 104.400 104.400 109.661 -5.261 RESID 359 (G): C 174.080 174.080 175.163 -1.083 RESID 359 (G): CA 46.064 46.064 45.981 0.083 RESID 359 (G): H 7.756 7.756 8.268 -0.512 RESID 360 (M): N 121.300 121.300 120.157 1.143 RESID 360 (M): HA 4.343 4.343 4.268 0.075 RESID 360 (M): C 175.641 175.641 176.729 -1.088 RESID 360 (M): CA 55.923 55.923 56.913 -0.990 RESID 360 (M): CB 33.091 33.091 33.438 -0.347 RESID 360 (M): H 8.229 8.229 7.505 0.724 RESID 361 (G): N 109.000 109.000 106.937 2.063 RESID 361 (G): C 173.774 173.774 173.001 0.773 RESID 361 (G): CA 45.838 45.838 44.490 1.348 RESID 361 (G): H 8.347 8.347 7.968 0.379 RESID 362 (L): N 126.725 126.725 125.204 1.521 RESID 362 (L): HA 4.675 4.675 4.865 -0.191 RESID 362 (L): C 175.865 175.865 176.015 -0.150 RESID 362 (L): CA 54.190 54.190 53.030 1.160 RESID 362 (L): CB 44.050 44.050 44.523 -0.473 RESID 362 (L): H 8.935 8.935 8.919 0.016 RESID 363 (L): N 123.742 123.742 124.595 -0.853 RESID 363 (L): HA 4.677 4.677 4.613 0.064 RESID 363 (L): C 176.162 176.162 175.409 0.753 RESID 363 (L): CA 54.342 54.342 54.833 -0.491 RESID 363 (L): CB 42.210 42.210 43.539 -1.329 RESID 363 (L): H 8.481 8.481 8.589 -0.108 RESID 364 (V): N 120.980 120.980 127.252 -6.272 RESID 364 (V): HA 4.397 4.397 4.353 0.044 RESID 364 (V): C 175.592 175.592 174.804 0.788 RESID 364 (V): CA 60.460 60.460 61.160 -0.700 RESID 364 (V): CB 34.125 34.125 32.496 1.629 RESID 364 (V): H 8.155 8.155 8.412 -0.257 RESID 365 (E): N 126.950 126.950 128.216 -1.266 RESID 365 (E): HA 4.610 4.610 4.779 -0.169 RESID 365 (E): C 175.427 175.427 175.693 -0.266 RESID 365 (E): CA 54.551 54.551 53.022 1.529 RESID 365 (E): CB 29.780 29.780 30.234 -0.454 RESID 365 (E): H 8.900 8.900 8.504 0.396 RESID 366 (P): HA 4.262 4.262 4.288 -0.026 RESID 366 (P): C 177.013 177.013 176.942 0.071 RESID 366 (P): CA 64.463 64.463 65.008 -0.545 RESID 366 (P): CB 32.048 32.048 32.031 0.017 RESID 367 (D): N 115.459 115.459 114.786 0.673 RESID 367 (D): HA 4.495 4.495 4.612 -0.117 RESID 367 (D): C 175.123 175.123 175.986 -0.863 RESID 367 (D): CA 54.503 54.503 54.411 0.091 RESID 367 (D): CB 40.123 40.123 41.434 -1.311 RESID 367 (D): H 8.439 8.439 8.599 -0.160 RESID 368 (C): N 118.700 118.700 120.259 -1.559 RESID 368 (C): HA 4.570 4.570 4.501 0.069 RESID 368 (C): C 173.806 173.806 174.937 -1.131 RESID 368 (C): CA 58.581 58.581 58.846 -0.265 RESID 368 (C): CB 28.450 28.450 27.900 0.550 RESID 368 (C): H 7.515 7.515 7.650 -0.135 RESID 369 (R): HA 4.265 4.265 4.269 -0.004 RESID 369 (R): C 174.908 174.908 175.803 -0.895 RESID 369 (R): CA 57.669 57.669 56.722 0.947 RESID 369 (R): CB 32.274 32.274 30.828 1.446 RESID 370 (K): N 121.022 121.022 120.215 0.807 RESID 370 (K): HA 4.170 4.170 4.407 -0.237 RESID 370 (K): C 174.868 174.868 175.008 -0.140 RESID 370 (K): CA 56.554 56.554 55.533 1.021 RESID 370 (K): CB 33.140 33.140 32.679 0.461 RESID 370 (K): H 7.740 7.740 7.906 -0.166 RESID 371 (V): N 128.362 128.362 122.741 5.621 RESID 371 (V): HA 4.133 4.133 4.421 -0.288 RESID 371 (V): C 173.402 173.402 174.462 -1.060 RESID 371 (V): CA 60.777 60.777 61.336 -0.559 RESID 371 (V): CB 33.000 33.000 33.711 -0.711 RESID 371 (V): H 8.647 8.647 8.157 0.490 RESID 372 (T): N 119.667 119.667 117.659 2.008 RESID 372 (T): HA 5.032 5.032 4.600 0.432 RESID 372 (T): C 174.339 174.339 174.198 0.141 RESID 372 (T): CA 60.881 60.881 61.771 -0.890 RESID 372 (T): CB 70.471 70.471 71.471 -1.000 RESID 372 (T): H 8.087 8.087 8.071 0.016 RESID 373 (C): N 132.554 132.554 127.327 5.227 RESID 373 (C): HA 4.802 4.802 4.584 0.218 RESID 373 (C): C 176.791 176.791 176.167 0.624 RESID 373 (C): CA 58.504 58.504 59.214 -0.710 RESID 373 (C): CB 28.311 28.311 24.495 3.816 RESID 373 (C): H 9.322 9.322 9.480 -0.158 RESID 374 (Q): N 125.890 125.890 123.630 2.260 RESID 374 (Q): HA 4.000 4.000 4.159 -0.159 RESID 374 (Q): C 176.827 176.827 176.130 0.697 RESID 374 (Q): CA 58.300 58.300 58.026 0.273 RESID 374 (Q): CB 29.664 29.664 28.780 0.884 RESID 374 (Q): H 7.856 7.856 8.598 -0.742 RESID 375 (N): N 115.342 115.342 114.866 0.476 RESID 375 (N): HA 4.887 4.887 4.899 -0.012 RESID 375 (N): C 174.049 174.049 174.661 -0.612 RESID 375 (N): CA 53.047 53.047 52.766 0.281 RESID 375 (N): CB 38.916 38.916 39.046 -0.130 RESID 375 (N): H 8.913 8.913 8.287 0.626 RESID 376 (G): N 109.098 109.098 107.028 2.070 RESID 376 (G): C 174.110 174.110 172.897 1.213 RESID 376 (G): CA 46.386 46.386 45.311 1.075 RESID 376 (G): H 7.162 7.162 7.797 -0.635 RESID 377 (C): N 132.546 132.546 120.594 11.952 RESID 377 (C): HA 4.764 4.764 4.922 -0.158 RESID 377 (C): C 177.355 177.355 175.385 1.970 RESID 377 (C): CA 59.988 59.988 57.483 2.505 RESID 377 (C): CB 32.365 32.365 28.846 3.519 RESID 377 (C): H 9.800 9.800 8.055 1.745 RESID 378 (G): N 113.851 113.851 111.494 2.357 RESID 378 (G): C 173.404 173.404 173.499 -0.095 RESID 378 (G): CA 45.863 45.863 46.050 -0.188 RESID 378 (G): H 8.820 8.820 8.570 0.250 RESID 379 (Y): N 125.532 125.532 126.684 -1.152 RESID 379 (Y): HA 4.478 4.478 4.807 -0.329 RESID 379 (Y): C 173.661 173.661 174.556 -0.895 RESID 379 (Y): CA 59.180 59.180 56.248 2.932 RESID 379 (Y): CB 40.108 40.108 42.322 -2.213 RESID 379 (Y): H 9.054 9.054 8.147 0.907 RESID 380 (V): N 124.461 124.461 120.895 3.566 RESID 380 (V): HA 4.818 4.818 4.215 0.603 RESID 380 (V): C 175.876 175.876 174.488 1.388 RESID 380 (V): CA 60.797 60.797 61.571 -0.774 RESID 380 (V): CB 32.610 32.610 31.358 1.252 RESID 380 (V): H 7.238 7.238 7.688 -0.450 RESID 381 (F): N 124.588 124.588 123.880 0.708 RESID 381 (F): HA 5.273 5.273 5.264 0.009 RESID 381 (F): C 173.242 173.242 173.933 -0.691 RESID 381 (F): CA 55.210 55.210 55.830 -0.620 RESID 381 (F): CB 42.090 42.090 41.264 0.826 RESID 381 (F): H 9.424 9.424 7.713 1.711 RESID 382 (C): N 120.221 120.221 120.802 -0.581 RESID 382 (C): HA 4.902 4.902 4.870 0.032 RESID 382 (C): C 177.165 177.165 175.969 1.196 RESID 382 (C): CA 57.691 57.691 57.934 -0.243 RESID 382 (C): CB 32.475 32.475 30.862 1.613 RESID 382 (C): H 8.673 8.673 8.456 0.217 RESID 383 (R): N 129.347 129.347 121.658 7.689 RESID 383 (R): HA 4.021 4.021 4.413 -0.392 RESID 383 (R): C 175.012 175.012 176.617 -1.605 RESID 383 (R): CA 58.686 58.686 58.475 0.211 RESID 383 (R): CB 30.900 30.900 30.044 0.856 RESID 383 (R): H 9.534 9.534 8.788 0.746 RESID 384 (N): N 117.772 117.772 117.105 0.667 RESID 384 (N): HA 4.708 4.708 4.737 -0.029 RESID 384 (N): C 175.656 175.656 174.821 0.835 RESID 384 (N): CA 55.778 55.778 53.558 2.220 RESID 384 (N): CB 39.475 39.475 40.034 -0.559 RESID 384 (N): H 8.840 8.840 8.216 0.624 RESID 385 (C): N 115.876 115.876 114.940 0.936 RESID 385 (C): HA 5.028 5.028 5.021 0.007 RESID 385 (C): C 175.703 175.703 174.074 1.629 RESID 385 (C): CA 58.112 58.112 56.452 1.661 RESID 385 (C): CB 32.359 32.359 30.816 1.543 RESID 385 (C): H 7.868 7.868 8.277 -0.409 RESID 386 (L): N 120.082 120.082 119.508 0.574 RESID 386 (L): HA 4.313 4.313 4.775 -0.462 RESID 386 (L): C 175.722 175.722 176.746 -1.024 RESID 386 (L): CA 57.009 57.009 54.078 2.931 RESID 386 (L): CB 38.412 38.412 40.660 -2.248 RESID 386 (L): H 8.514 8.514 8.440 0.074 RESID 387 (Q): N 117.579 117.579 119.682 -2.103 RESID 387 (Q): HA 4.776 4.776 4.311 0.465 RESID 387 (Q): C 175.299 175.299 177.027 -1.728 RESID 387 (Q): CA 54.017 54.017 55.508 -1.491 RESID 387 (Q): CB 30.307 30.307 28.559 1.748 RESID 387 (Q): H 8.248 8.248 7.856 0.392 RESID 388 (G): N 106.107 106.107 107.901 -1.794 RESID 388 (G): C 173.693 173.693 173.852 -0.159 RESID 388 (G): CA 46.180 46.180 45.151 1.029 RESID 388 (G): H 8.695 8.695 8.275 0.420 RESID 389 (Y): N 122.514 122.514 117.097 5.417 RESID 389 (Y): HA 3.658 3.658 4.208 -0.550 RESID 389 (Y): C 172.860 172.860 173.893 -1.033 RESID 389 (Y): CA 62.987 62.987 58.786 4.201 RESID 389 (Y): CB 38.052 38.052 37.907 0.145 RESID 389 (Y): H 7.923 7.923 8.194 -0.271 RESID 390 (H): N 120.080 120.080 122.104 -2.024 RESID 390 (H): HA 4.708 4.708 4.618 0.090 RESID 390 (H): C 173.235 173.235 173.792 -0.557 RESID 390 (H): CA 51.431 51.431 53.808 -2.377 RESID 390 (H): CB 31.900 31.900 31.347 0.553 RESID 390 (H): H 5.291 5.291 7.734 -2.443 RESID 391 (I): N 117.810 117.810 118.127 -0.317 RESID 391 (I): HA 4.116 4.116 3.972 0.144 RESID 391 (I): C 178.208 178.208 177.237 0.971 RESID 391 (I): CA 60.877 60.877 60.138 0.739 RESID 391 (I): CB 39.034 39.034 38.060 0.974 RESID 391 (I): H 8.418 8.418 8.377 0.041 RESID 392 (G): N 112.387 112.387 109.811 2.576 RESID 392 (G): C 173.565 173.565 173.290 0.275 RESID 392 (G): CA 45.258 45.258 44.875 0.383 RESID 392 (G): H 8.654 8.654 8.588 0.066 RESID 393 (E): N 119.098 119.098 120.172 -1.074 RESID 393 (E): HA 4.289 4.289 4.557 -0.268 RESID 393 (E): C 176.899 176.899 175.102 1.797 RESID 393 (E): CA 56.433 56.433 55.250 1.183 RESID 393 (E): CB 30.470 30.470 31.721 -1.251 RESID 393 (E): H 8.391 8.391 7.934 0.457 RESID 394 (C): N 122.845 122.845 120.652 2.193 RESID 394 (C): HA 3.766 3.766 4.871 -1.105 RESID 394 (C): C 175.461 175.461 174.497 0.964 RESID 394 (C): CA 59.835 59.835 58.813 1.022 RESID 394 (C): CB 30.761 30.761 28.238 2.523 RESID 394 (C): H 8.474 8.474 8.595 -0.121 RESID 395 (L): N 124.403 124.403 124.100 0.303 RESID 395 (L): HA 4.504 4.504 4.793 -0.289 RESID 395 (L): C 175.259 175.259 175.121 0.138 RESID 395 (L): CA 52.835 52.835 53.449 -0.614 RESID 395 (L): CB 41.436 41.436 42.409 -0.973 RESID 395 (L): H 8.418 8.418 8.489 -0.071 RESID 396 (P): HA 4.370 4.370 4.603 -0.233 RESID 396 (P): C 177.006 177.006 175.810 1.196 RESID 396 (P): CA 63.096 63.096 62.308 0.788 RESID 396 (P): CB 32.072 32.072 32.453 -0.381 RESID 397 (E): N 121.574 121.574 119.902 1.672 RESID 397 (E): HA 4.225 4.225 4.508 -0.283 RESID 397 (E): C 177.202 177.202 175.830 1.372 RESID 397 (E): CA 57.034 57.034 56.531 0.503 RESID 397 (E): CB 30.263 30.263 30.788 -0.525 RESID 397 (E): H 8.568 8.568 8.592 -0.024 RESID 398 (G): N 110.495 110.495 112.765 -2.270 RESID 398 (G): C 174.579 174.579 173.857 0.722 RESID 398 (G): CA 45.462 45.462 45.360 0.102 RESID 398 (G): H 8.515 8.515 8.485 0.030 RESID 399 (T): N 113.234 113.234 114.966 -1.732 RESID 399 (T): HA 4.398 4.398 4.934 -0.536 RESID 399 (T): C 175.333 175.333 174.062 1.271 RESID 399 (T): CA 62.233 62.233 62.641 -0.408 RESID 399 (T): CB 69.833 69.833 70.170 -0.337 RESID 399 (T): H 8.090 8.090 8.911 -0.821 RESID 400 (G): N 111.479 111.479 114.491 -3.012 RESID 400 (G): C 174.048 174.048 172.648 1.400 RESID 400 (G): CA 45.439 45.439 45.904 -0.465 RESID 400 (G): H 8.524 8.524 8.428 0.096 RESID 401 (A): N 123.919 123.919 125.090 -1.171 RESID 401 (A): HA 4.251 4.251 4.651 -0.400 RESID 401 (A): C 177.942 177.942 176.834 1.108 RESID 401 (A): CA 52.730 52.730 52.153 0.577 RESID 401 (A): CB 19.142 19.142 19.581 -0.439 RESID 401 (A): H 8.179 8.179 8.329 -0.150 RESID 402 (S): N 114.904 114.904 118.626 -3.722 RESID 402 (S): HA 4.448 4.448 4.520 -0.072 RESID 402 (S): C 174.426 174.426 173.216 1.210 RESID 402 (S): CA 58.289 58.289 59.087 -0.798 RESID 402 (S): CB 63.772 63.772 64.218 -0.446 RESID 402 (S): H 8.305 8.305 8.666 -0.361 RESID 403 (A): N 125.965 125.965 129.529 -3.564 RESID 403 (A): HA 4.399 4.399 4.746 -0.347 RESID 403 (A): C 177.984 177.984 176.107 1.877 RESID 403 (A): CA 52.655 52.655 52.921 -0.266 RESID 403 (A): CB 19.138 19.138 19.573 -0.435 RESID 403 (A): H 8.345 8.345 8.411 -0.066 RESID 404 (T): N 112.790 112.790 115.052 -2.262 RESID 404 (T): C 174.420 174.420 173.565 0.855 RESID 404 (T): CA 61.988 61.988 62.347 -0.359 RESID 404 (T): CB 69.688 69.688 70.373 -0.685 RESID 404 (T): H 8.118 8.118 7.819 0.299 RESID 405 (N): N 121.050 121.050 121.536 -0.486 RESID 405 (N): H 8.396 8.396 8.506 -0.110 RESID 407 (C): HA 4.578 4.578 4.697 -0.119 RESID 407 (C): C 174.489 174.489 174.124 0.365 RESID 407 (C): CA 58.713 58.713 58.920 -0.207 RESID 407 (C): CB 28.102 28.102 28.794 -0.692 RESID 408 (E): N 123.021 123.021 121.962 1.059 RESID 408 (E): C 175.954 175.954 175.055 0.899 RESID 408 (E): CA 56.802 56.802 56.070 0.732 RESID 408 (E): CB 30.328 30.328 31.271 -0.943 RESID 408 (E): H 8.415 8.415 7.909 0.506 RESID 409 (Y): N 121.015 121.015 124.560 -3.545 RESID 409 (Y): HA 4.654 4.654 4.626 0.028 RESID 409 (Y): C 175.613 175.613 175.195 0.418 RESID 409 (Y): CA 57.669 57.669 58.877 -1.208 RESID 409 (Y): CB 38.825 38.825 39.136 -0.311 RESID 409 (Y): H 8.135 8.135 8.511 -0.376 RESID 410 (T): N 116.975 116.975 118.275 -1.300 RESID 410 (T): HA 4.306 4.306 4.397 -0.091 RESID 410 (T): C 173.846 173.846 173.399 0.447 RESID 410 (T): CA 61.730 61.730 61.002 0.728 RESID 410 (T): CB 69.914 69.914 70.110 -0.196 RESID 410 (T): H 8.060 8.060 7.883 0.177 RESID 411 (V): N 122.900 122.900 122.548 0.352 RESID 411 (V): HA 4.053 4.053 3.964 0.089 RESID 411 (V): C 175.275 175.275 174.900 0.375 RESID 411 (V): CA 61.853 61.853 62.971 -1.118 RESID 411 (V): CB 32.976 32.976 31.557 1.419 RESID 411 (V): H 8.089 8.089 8.431 -0.342 RESID 412 (D): N 125.924 125.924 126.705 -0.781 RESID 412 (D): HA 4.850 4.850 5.050 -0.200 RESID 412 (D): CA 51.578 51.578 52.167 -0.589 RESID 412 (D): CB 41.538 41.538 41.599 -0.061 RESID 412 (D): H 8.397 8.397 8.023 0.374 RESID 413 (P): HA 4.386 4.386 4.451 -0.065 RESID 413 (P): C 177.352 177.352 175.571 1.781 RESID 413 (P): CA 63.910 63.910 62.795 1.115 RESID 413 (P): CB 32.268 32.268 32.280 -0.012 RESID 414 (N): N 117.035 117.035 119.790 -2.755 RESID 414 (N): HA 4.677 4.677 4.792 -0.115 RESID 414 (N): C 175.532 175.532 174.917 0.615 RESID 414 (N): CA 53.824 53.824 52.504 1.320 RESID 414 (N): CB 38.728 38.728 40.893 -2.165 RESID 414 (N): H 8.496 8.496 8.417 0.079 RESID 415 (R): N 121.000 121.000 125.468 -4.468 RESID 415 (R): HA 4.244 4.244 4.350 -0.106 RESID 415 (R): C 176.243 176.243 175.426 0.817 RESID 415 (R): CA 56.404 56.404 56.246 0.158 RESID 415 (R): CB 30.637 30.637 30.827 -0.190 RESID 415 (R): H 7.804 7.804 8.454 -0.650 RESID 416 (A): N 124.880 124.880 126.589 -1.709 RESID 416 (A): C 177.831 177.831 176.467 1.364 RESID 416 (A): CA 52.957 52.957 51.620 1.337 RESID 416 (A): CB 19.059 19.059 20.622 -1.563 RESID 416 (A): H 8.189 8.189 8.518 -0.329 RESID 417 (A): N 122.614 122.614 126.048 -3.434 RESID 417 (A): HA 4.247 4.247 4.605 -0.358 RESID 417 (A): C 178.024 178.024 176.476 1.548 RESID 417 (A): CA 52.789 52.789 51.779 1.010 RESID 417 (A): CB 19.042 19.042 19.753 -0.711 RESID 417 (A): H 8.169 8.169 8.701 -0.532 RESID 418 (E): N 119.500 119.500 119.570 -0.070 RESID 418 (E): HA 4.189 4.189 4.534 -0.345 RESID 418 (E): C 176.266 176.266 174.663 1.603 RESID 418 (E): CA 56.576 56.576 55.340 1.236 RESID 418 (E): CB 30.307 30.307 31.457 -1.150 RESID 418 (E): H 8.184 8.184 8.487 -0.303 RESID 419 (A): N 124.643 124.643 123.850 0.793 RESID 419 (A): HA 4.250 4.250 4.458 -0.208 RESID 419 (A): C 177.488 177.488 176.062 1.426 RESID 419 (A): CA 52.509 52.509 51.580 0.929 RESID 419 (A): CB 19.161 19.161 20.169 -1.008 RESID 419 (A): H 8.135 8.135 8.420 -0.285 RESID 420 (R): N 120.003 120.003 122.832 -2.829 RESID 420 (R): HA 4.293 4.293 4.319 -0.026 RESID 420 (R): C 176.297 176.297 175.436 0.861 RESID 420 (R): CA 55.933 55.933 55.758 0.175 RESID 420 (R): CB 30.850 30.850 30.733 0.117 RESID 420 (R): H 8.135 8.135 8.127 0.008 RESID 421 (W): N 122.280 122.280 123.045 -0.765 RESID 421 (W): HA 4.663 4.663 4.848 -0.185 RESID 421 (W): C 175.856 175.856 175.424 0.432 RESID 421 (W): CA 57.404 57.404 56.341 1.063 RESID 421 (W): CB 29.437 29.437 30.916 -1.479 RESID 421 (W): H 8.159 8.159 8.126 0.033 RESID 422 (D): N 121.980 121.980 120.974 1.006 RESID 422 (D): HA 4.495 4.495 4.819 -0.324 RESID 422 (D): C 176.184 176.184 176.178 0.006 RESID 422 (D): CA 53.899 53.899 53.817 0.082 RESID 422 (D): CB 40.948 40.948 42.020 -1.072 RESID 422 (D): H 8.135 8.135 8.545 -0.410 RESID 423 (E): N 121.990 121.990 124.433 -2.443 RESID 423 (E): HA 4.090 4.090 4.271 -0.181 RESID 423 (E): C 176.720 176.720 176.902 -0.182 RESID 423 (E): CA 57.169 57.169 56.816 0.353 RESID 423 (E): CB 30.156 30.156 29.496 0.660 RESID 423 (E): H 8.153 8.153 8.961 -0.808 RESID 424 (A): N 123.900 123.900 122.330 1.570 RESID 424 (A): HA 4.280 4.280 4.008 0.272 RESID 424 (A): C 178.095 178.095 176.872 1.223 RESID 424 (A): CA 53.017 53.017 52.108 0.909 RESID 424 (A): CB 19.086 19.086 17.779 1.306 RESID 424 (A): H 8.243 8.243 8.305 -0.062 RESID 425 (S): N 113.881 113.881 115.005 -1.124 RESID 425 (S): HA 4.387 4.387 4.358 0.029 RESID 425 (S): C 174.338 174.338 174.369 -0.031 RESID 425 (S): CA 58.546 58.546 57.845 0.701 RESID 425 (S): CB 63.784 63.784 64.316 -0.532 RESID 425 (S): H 8.063 8.063 8.080 -0.017 RESID 426 (N): N 121.032 121.032 120.091 0.941 RESID 426 (N): HA 4.706 4.706 4.761 -0.055 RESID 426 (N): C 175.046 175.046 173.879 1.167 RESID 426 (N): CA 53.445 53.445 52.661 0.784 RESID 426 (N): CB 38.847 38.847 38.893 -0.046 RESID 426 (N): H 8.391 8.391 8.451 -0.060 RESID 427 (V): N 119.463 119.463 120.164 -0.701 RESID 427 (V): HA 4.193 4.193 4.218 -0.025 RESID 427 (V): C 176.213 176.213 175.766 0.447 RESID 427 (V): CA 62.449 62.449 61.683 0.766 RESID 427 (V): CB 32.865 32.865 32.386 0.478 RESID 427 (V): H 7.954 7.954 8.340 -0.386 RESID 428 (T): N 118.226 118.226 121.835 -3.609 RESID 428 (T): HA 4.353 4.353 4.464 -0.111 RESID 428 (T): C 174.361 174.361 174.207 0.154 RESID 428 (T): CA 62.065 62.065 62.039 0.026 RESID 428 (T): CB 69.729 69.729 69.452 0.277 RESID 428 (T): H 8.225 8.225 8.324 -0.099 RESID 429 (I): N 123.910 123.910 123.212 0.698 RESID 429 (I): HA 4.188 4.188 4.728 -0.540 RESID 429 (I): C 175.774 175.774 175.347 0.427 RESID 429 (I): CA 60.819 60.819 59.908 0.911 RESID 429 (I): CB 38.719 38.719 39.712 -0.993 RESID 429 (I): H 8.148 8.148 8.167 -0.019 RESID 430 (K): N 126.453 126.453 121.751 4.702 RESID 430 (K): HA 4.434 4.434 4.564 -0.130 RESID 430 (K): C 176.241 176.241 174.977 1.264 RESID 430 (K): CA 55.937 55.937 55.089 0.848 RESID 430 (K): CB 33.164 33.164 33.508 -0.344 RESID 430 (K): H 8.406 8.406 8.185 0.221 RESID 431 (V): N 122.496 122.496 120.512 1.984 RESID 431 (V): HA 4.280 4.280 4.392 -0.112 RESID 431 (V): CA 62.303 62.303 62.643 -0.340 RESID 431 (V): CB 33.132 33.132 34.586 -1.454 RESID 431 (V): H 8.312 8.312 8.276 0.036 RESID 432 (S): HA 4.486 4.486 4.768 -0.282 RESID 432 (S): C 173.834 173.834 173.868 -0.034 RESID 432 (S): CA 58.650 58.650 58.294 0.356 RESID 432 (S): CB 64.152 64.152 63.957 0.195 RESID 433 (T): N 114.706 114.706 114.621 0.085 RESID 433 (T): HA 5.446 5.446 4.668 0.778 RESID 433 (T): C 173.979 173.979 174.499 -0.520 RESID 433 (T): CA 60.412 60.412 61.346 -0.934 RESID 433 (T): CB 71.896 71.896 69.877 2.019 RESID 433 (T): H 7.833 7.833 7.579 0.254 RESID 434 (K): N 122.492 122.492 125.364 -2.872 RESID 434 (K): HA 4.709 4.709 4.913 -0.204 RESID 434 (K): C 173.589 173.589 174.680 -1.091 RESID 434 (K): CA 54.375 54.375 52.946 1.429 RESID 434 (K): CB 36.925 36.925 33.045 3.880 RESID 434 (K): H 8.937 8.937 8.363 0.574 RESID 435 (P): HA 4.267 4.267 4.487 -0.220 RESID 435 (P): C 175.238 175.238 176.459 -1.221 RESID 435 (P): CA 60.923 60.923 62.485 -1.562 RESID 435 (P): CB 31.086 31.086 31.894 -0.808 RESID 436 (C): N 125.422 125.422 124.668 0.754 RESID 436 (C): HA 3.430 3.430 4.530 -1.100 RESID 436 (C): C 176.770 176.770 175.072 1.698 RESID 436 (C): CA 57.016 57.016 56.507 0.509 RESID 436 (C): CB 31.698 31.698 28.045 3.653 RESID 436 (C): H 7.768 7.768 8.279 -0.511 RESID 437 (P): HA 3.858 3.858 4.221 -0.363 RESID 437 (P): C 173.608 173.608 176.927 -3.319 RESID 437 (P): CA 64.213 64.213 64.497 -0.284 RESID 437 (P): CB 32.449 32.449 31.560 0.889 RESID 438 (K): N 118.600 118.600 117.858 0.742 RESID 438 (K): HA 3.970 3.970 4.191 -0.221 RESID 438 (K): C 176.887 176.887 176.841 0.046 RESID 438 (K): CA 57.687 57.687 57.617 0.070 RESID 438 (K): CB 33.124 33.124 33.577 -0.453 RESID 438 (K): H 8.390 8.390 7.842 0.548 RESID 439 (C): N 118.950 118.950 114.907 4.043 RESID 439 (C): HA 4.746 4.746 4.886 -0.140 RESID 439 (C): C 176.650 176.650 174.220 2.430 RESID 439 (C): CA 59.348 59.348 56.555 2.793 RESID 439 (C): CB 31.196 31.196 28.672 2.524 RESID 439 (C): H 8.357 8.357 7.691 0.666 RESID 440 (R): N 117.200 117.200 119.255 -2.055 RESID 440 (R): HA 3.968 3.968 4.155 -0.187 RESID 440 (R): C 175.253 175.253 175.314 -0.061 RESID 440 (R): CA 56.900 56.900 56.964 -0.064 RESID 440 (R): CB 26.041 26.041 28.648 -2.607 RESID 440 (R): H 8.065 8.065 8.154 -0.089 RESID 441 (T): N 122.400 122.400 112.526 9.874 RESID 441 (T): HA 4.371 4.371 4.639 -0.268 RESID 441 (T): C 173.702 173.702 173.039 0.663 RESID 441 (T): CA 63.194 63.194 59.543 3.651 RESID 441 (T): CB 68.933 68.933 68.798 0.135 RESID 441 (T): H 8.643 8.643 7.712 0.931 RESID 442 (P): HA 4.147 4.147 4.634 -0.487 RESID 442 (P): C 176.215 176.215 176.409 -0.194 RESID 442 (P): CA 64.197 64.197 63.233 0.965 RESID 442 (P): CB 32.044 32.044 31.392 0.652 RESID 443 (T): N 122.932 122.932 122.304 0.628 RESID 443 (T): HA 4.665 4.665 4.480 0.185 RESID 443 (T): C 172.133 172.133 174.246 -2.113 RESID 443 (T): CA 62.566 62.566 62.856 -0.290 RESID 443 (T): CB 71.562 71.562 69.853 1.709 RESID 443 (T): H 9.116 9.116 9.020 0.096 RESID 444 (E): N 126.390 126.390 125.327 1.063 RESID 444 (E): HA 4.942 4.942 4.465 0.477 RESID 444 (E): C 175.292 175.292 175.808 -0.516 RESID 444 (E): CA 55.049 55.049 55.512 -0.463 RESID 444 (E): CB 31.861 31.861 30.723 1.138 RESID 444 (E): H 8.720 8.720 8.689 0.031 RESID 445 (R): N 123.505 123.505 126.274 -2.769 RESID 445 (R): HA 3.711 3.711 4.187 -0.476 RESID 445 (R): C 175.289 175.289 175.198 0.091 RESID 445 (R): CA 55.856 55.856 55.454 0.402 RESID 445 (R): CB 30.675 30.675 29.545 1.130 RESID 445 (R): H 8.157 8.157 8.649 -0.492 RESID 446 (D): N 126.800 126.800 124.969 1.831 RESID 446 (D): HA 4.641 4.641 4.692 -0.051 RESID 446 (D): C 176.020 176.020 176.401 -0.381 RESID 446 (D): CA 52.952 52.952 53.426 -0.474 RESID 446 (D): CB 41.400 41.400 42.422 -1.022 RESID 446 (D): H 8.476 8.476 7.919 0.557 RESID 447 (G): N 111.262 111.262 115.552 -4.290 RESID 447 (G): C 174.073 174.073 174.446 -0.373 RESID 447 (G): CA 45.832 45.832 45.029 0.803 RESID 447 (G): H 8.056 8.056 8.783 -0.727 RESID 448 (G): N 108.655 108.655 109.791 -1.136 RESID 448 (G): C 174.020 174.020 175.383 -1.363 RESID 448 (G): CA 45.267 45.267 44.394 0.873 RESID 448 (G): H 8.380 8.380 7.793 0.587 RESID 449 (C): N 120.628 120.628 120.171 0.457 RESID 449 (C): HA 3.997 3.997 4.096 -0.099 RESID 449 (C): C 174.855 174.855 173.686 1.169 RESID 449 (C): CA 59.291 59.291 58.383 0.908 RESID 449 (C): CB 28.000 28.000 26.096 1.904 RESID 449 (C): H 7.832 7.832 8.316 -0.484 RESID 450 (M): N 123.947 123.947 113.458 10.489 RESID 450 (M): HA 4.551 4.551 3.816 0.735 RESID 450 (M): C 174.658 174.658 174.091 0.567 RESID 450 (M): CA 54.970 54.970 55.413 -0.443 RESID 450 (M): CB 34.100 34.100 29.869 4.231 RESID 450 (M): H 8.916 8.916 7.250 1.666 RESID 451 (H): N 120.490 120.490 116.677 3.813 RESID 451 (H): HA 3.679 3.679 4.054 -0.375 RESID 451 (H): C 172.443 172.443 173.829 -1.386 RESID 451 (H): CA 53.812 53.812 55.361 -1.549 RESID 451 (H): CB 28.900 28.900 28.965 -0.065 RESID 451 (H): H 7.557 7.557 7.607 -0.050 RESID 452 (M): N 128.800 128.800 126.353 2.447 RESID 452 (M): HA 4.320 4.320 4.441 -0.121 RESID 452 (M): C 175.479 175.479 173.983 1.496 RESID 452 (M): CA 52.589 52.589 52.709 -0.120 RESID 452 (M): CB 28.074 28.074 31.302 -3.228 RESID 452 (M): H 9.087 9.087 7.906 1.181 RESID 453 (V): N 122.200 122.200 117.435 4.765 RESID 453 (V): HA 4.794 4.794 4.932 -0.138 RESID 453 (V): C 175.476 175.476 174.468 1.008 RESID 453 (V): CA 61.380 61.380 59.707 1.673 RESID 453 (V): CB 33.089 33.089 34.822 -1.733 RESID 453 (V): H 8.016 8.016 7.814 0.202 RESID 454 (C): N 130.353 130.353 126.167 4.186 RESID 454 (C): HA 4.595 4.595 4.899 -0.303 RESID 454 (C): C 177.833 177.833 174.815 3.018 RESID 454 (C): CA 61.571 61.571 58.259 3.312 RESID 454 (C): CB 32.045 32.045 26.906 5.139 RESID 454 (C): H 8.989 8.989 9.042 -0.053 RESID 455 (T): N 119.000 119.000 123.226 -4.226 RESID 455 (T): HA 4.393 4.393 4.416 -0.023 RESID 455 (T): C 175.264 175.264 174.071 1.193 RESID 455 (T): CA 61.644 61.644 61.881 -0.237 RESID 455 (T): CB 69.400 69.400 68.314 1.086 RESID 455 (T): H 8.533 8.533 8.569 -0.036 RESID 456 (R): N 128.900 128.900 127.052 1.848 RESID 456 (R): HA 4.225 4.225 4.561 -0.336 RESID 456 (R): C 177.782 177.782 174.818 2.964 RESID 456 (R): CA 56.950 56.950 54.702 2.248 RESID 456 (R): CB 30.050 30.050 33.792 -3.742 RESID 456 (R): H 9.036 9.036 7.757 1.279 RESID 457 (A): N 133.152 133.152 126.401 6.751 RESID 457 (A): HA 4.146 4.146 4.266 -0.120 RESID 457 (A): C 178.757 178.757 177.546 1.211 RESID 457 (A): CA 53.929 53.929 52.754 1.175 RESID 457 (A): CB 17.710 17.710 17.689 0.021 RESID 457 (A): H 9.042 9.042 8.715 0.327 RESID 458 (G): N 111.200 111.200 110.218 0.982 RESID 458 (G): C 173.558 173.558 174.003 -0.445 RESID 458 (G): CA 45.436 45.436 44.746 0.690 RESID 458 (G): H 8.830 8.830 8.318 0.512 RESID 459 (C): N 123.040 123.040 119.795 3.245 RESID 459 (C): HA 4.622 4.622 5.138 -0.516 RESID 459 (C): C 176.591 176.591 174.515 2.076 RESID 459 (C): CA 60.499 60.499 58.814 1.685 RESID 459 (C): CB 30.174 30.174 29.275 0.899 RESID 459 (C): H 8.042 8.042 8.227 -0.185 RESID 460 (G): N 104.500 104.500 111.841 -7.341 RESID 460 (G): C 173.716 173.716 173.625 0.091 RESID 460 (G): CA 46.008 46.008 45.624 0.384 RESID 460 (G): H 7.705 7.705 8.124 -0.419 RESID 461 (F): N 124.949 124.949 120.295 4.654 RESID 461 (F): HA 4.580 4.580 4.665 -0.085 RESID 461 (F): C 174.447 174.447 173.496 0.951 RESID 461 (F): CA 59.946 59.946 56.188 3.758 RESID 461 (F): CB 41.300 41.300 41.905 -0.605 RESID 461 (F): H 8.947 8.947 7.608 1.339 RESID 462 (E): N 125.272 125.272 127.259 -1.987 RESID 462 (E): HA 5.721 5.721 4.515 1.206 RESID 462 (E): C 176.067 176.067 174.918 1.149 RESID 462 (E): CA 54.624 54.624 55.386 -0.763 RESID 462 (E): CB 31.255 31.255 31.183 0.072 RESID 462 (E): H 7.799 7.799 7.940 -0.141 RESID 463 (W): N 121.524 121.524 120.626 0.898 RESID 463 (W): HA 5.506 5.506 5.243 0.263 RESID 463 (W): C 172.844 172.844 174.483 -1.639 RESID 463 (W): CA 53.771 53.771 54.876 -1.105 RESID 463 (W): CB 31.736 31.736 31.249 0.487 RESID 463 (W): H 9.300 9.300 8.772 0.528 RESID 464 (C): N 120.868 120.868 120.634 0.234 RESID 464 (C): HA 5.416 5.416 4.925 0.491 RESID 464 (C): C 177.213 177.213 176.372 0.841 RESID 464 (C): CA 57.776 57.776 60.931 -3.155 RESID 464 (C): CB 32.930 32.930 27.138 5.792 RESID 464 (C): H 8.752 8.752 8.798 -0.046 RESID 465 (W): N 131.209 131.209 126.848 4.361 RESID 465 (W): HA 4.427 4.427 4.171 0.256 RESID 465 (W): C 176.051 176.051 175.461 0.590 RESID 465 (W): CA 60.763 60.763 60.172 0.591 RESID 465 (W): CB 31.126 31.126 29.425 1.701 RESID 465 (W): H 9.809 9.809 8.845 0.964 RESID 466 (V): N 118.233 118.233 117.513 0.720 RESID 466 (V): HA 3.624 3.624 3.250 0.374 RESID 466 (V): C 178.943 178.943 176.103 2.840 RESID 466 (V): CA 65.602 65.602 63.368 2.234 RESID 466 (V): CB 33.172 33.172 30.796 2.376 RESID 466 (V): H 8.627 8.627 7.528 1.099 RESID 467 (C): HA 3.431 3.431 4.594 -1.163 RESID 467 (C): CA 56.999 56.999 56.852 0.147 RESID 467 (C): CB 31.870 31.870 27.805 4.066 RESID 467 (C): H 7.820 7.820 7.334 0.486 RESID 468 (Q): HA 4.036 4.036 4.444 -0.408 RESID 468 (Q): CA 58.051 58.051 56.855 1.196 RESID 468 (Q): CB 26.476 26.476 29.081 -2.605 RESID 469 (T): HA 4.685 4.685 4.541 0.144 RESID 469 (T): C 173.351 173.351 172.452 0.899 RESID 469 (T): CA 59.176 59.176 61.300 -2.124 RESID 469 (T): CB 71.775 71.775 70.791 0.984 RESID 470 (E): N 120.940 120.940 124.697 -3.757 RESID 470 (E): HA 4.293 4.293 4.811 -0.518 RESID 470 (E): C 175.539 175.539 177.018 -1.479 RESID 470 (E): CA 57.015 57.015 54.949 2.066 RESID 470 (E): CB 29.965 29.965 30.596 -0.631 RESID 470 (E): H 8.912 8.912 8.837 0.075 RESID 471 (W): N 126.998 126.998 128.359 -1.361 RESID 471 (W): HA 4.293 4.293 4.274 0.019 RESID 471 (W): C 175.408 175.408 174.868 0.540 RESID 471 (W): CA 58.220 58.220 57.769 0.451 RESID 471 (W): CB 29.500 29.500 28.346 1.155 RESID 471 (W): H 8.350 8.350 9.240 -0.890 RESID 472 (T): N 117.480 117.480 121.243 -3.763 RESID 472 (T): HA 4.444 4.444 4.470 -0.026 RESID 472 (T): CA 58.930 58.930 61.422 -2.493 RESID 472 (T): H 8.069 8.069 8.052 0.017 RESID 473 (R): HA 3.773 3.773 3.553 0.220 RESID 473 (R): C 178.053 178.053 177.635 0.418 RESID 473 (R): CA 58.088 58.088 59.132 -1.044 RESID 473 (R): CB 29.426 29.426 29.857 -0.431 RESID 474 (D): N 119.900 119.900 119.905 -0.005 RESID 474 (D): HA 4.215 4.215 4.389 -0.174 RESID 474 (D): C 178.197 178.197 176.813 1.384 RESID 474 (D): CA 56.802 56.802 56.564 0.238 RESID 474 (D): CB 40.182 40.182 40.764 -0.582 RESID 474 (D): H 7.718 7.718 8.453 -0.735 RESID 475 (C): N 121.000 121.000 113.678 7.322 RESID 475 (C): HA 3.367 3.367 4.704 -1.337 RESID 475 (C): CA 64.533 64.533 57.665 6.868 RESID 475 (C): CB 29.092 29.092 27.340 1.752 RESID 475 (C): H 6.953 6.953 7.727 -0.774 RESID 476 (M): HA 4.021 4.021 3.852 0.169 RESID 476 (M): CA 58.010 58.010 58.941 -0.931 RESID 476 (M): CB 32.550 32.550 32.205 0.345 RESID 477 (G): N 111.938 111.938 104.198 7.740 RESID 477 (G): C 174.406 174.406 174.149 0.257 RESID 477 (G): CA 45.616 45.616 45.861 -0.245 RESID 477 (G): H 9.155 9.155 7.840 1.315 RESID 478 (A): N 121.900 121.900 123.618 -1.718 RESID 478 (A): HA 4.291 4.291 4.318 -0.027 RESID 478 (A): C 178.196 178.196 177.666 0.530 RESID 478 (A): CA 53.440 53.440 53.541 -0.101 RESID 478 (A): CB 20.390 20.390 19.817 0.573 RESID 478 (A): H 7.347 7.347 7.487 -0.140 RESID 479 (H): N 115.200 115.200 114.283 0.917 RESID 479 (H): HA 4.903 4.903 4.632 0.271 RESID 479 (H): C 173.325 173.325 176.809 -3.484 RESID 479 (H): CA 54.526 54.526 56.715 -2.189 RESID 479 (H): CB 27.600 27.600 30.347 -2.747 RESID 479 (H): H 8.297 8.297 7.536 0.761 RESID 480 (W): N 121.780 121.780 122.006 -0.226 RESID 480 (W): HA 4.295 4.295 4.430 -0.135 RESID 480 (W): C 175.568 175.568 175.801 -0.233 RESID 480 (W): CA 58.358 58.358 59.405 -1.047 RESID 480 (W): CB 29.550 29.550 29.954 -0.404 RESID 480 (W): H 8.081 8.081 7.184 0.897 RESID 481 (F): HA 4.845 4.845 4.560 0.285 RESID 481 (F): C 175.126 175.126 175.193 -0.067 RESID 481 (F): CA 56.471 56.471 58.225 -1.754 RESID 481 (F): CB 41.006 41.006 38.148 2.858 N HA C CA CB H RESID 344 (Y): 2.735 -0.080 1.356 0.559 -0.630 -0.365 RESID 345 (V): -2.676 -0.181 0.679 0.120 1.147 -0.307 RESID 346 (L): -1.898 -0.670 1.893 1.218 -1.497 -0.357 RESID 347 (Q): -1.898 -0.217 1.167 0.182 -1.979 -0.315 RESID 348 (A): -2.065 -0.413 0.686 1.167 -0.233 -0.428 RESID 349 (G): -2.267 ----- 0.045 0.421 ----- -0.248 RESID 350 (G): -1.512 ----- -0.279 0.768 ----- -0.060 RESID 351 (V): 0.662 -0.036 -1.574 -0.618 -1.015 -0.215 RESID 352 (L): 2.792 0.128 0.560 0.134 -1.595 -0.091 RESID 353 (C): 3.187 -0.075 1.137 1.760 4.338 0.142 RESID 354 (P): ----- 0.313 1.630 0.072 1.330 ----- RESID 355 (Q): 6.945 0.057 1.164 1.283 0.673 1.867 RESID 357 (G): ----- ----- -1.182 0.777 ----- ----- RESID 358 (C): 2.763 0.063 0.150 0.196 1.170 -0.418 RESID 359 (G): -5.261 ----- -1.083 0.083 ----- -0.512 RESID 360 (M): 1.143 0.075 -1.088 -0.990 -0.347 0.724 RESID 361 (G): 2.063 ----- 0.773 1.348 ----- 0.379 RESID 362 (L): 1.521 -0.191 -0.150 1.160 -0.473 0.016 RESID 363 (L): -0.853 0.064 0.753 -0.491 -1.329 -0.108 RESID 364 (V): -6.272 0.044 0.788 -0.700 1.629 -0.257 RESID 365 (E): -1.266 -0.169 -0.266 1.529 -0.454 0.396 RESID 366 (P): ----- -0.026 0.071 -0.545 0.017 ----- RESID 367 (D): 0.673 -0.117 -0.863 0.091 -1.311 -0.160 RESID 368 (C): -1.559 0.069 -1.131 -0.265 0.550 -0.135 RESID 369 (R): ----- -0.004 -0.895 0.947 1.446 ----- RESID 370 (K): 0.807 -0.237 -0.140 1.021 0.461 -0.166 RESID 371 (V): 5.621 -0.288 -1.060 -0.559 -0.711 0.490 RESID 372 (T): 2.008 0.432 0.141 -0.890 -1.000 0.016 RESID 373 (C): 5.227 0.218 0.624 -0.710 3.816 -0.158 RESID 374 (Q): 2.260 -0.159 0.697 0.273 0.884 -0.742 RESID 375 (N): 0.476 -0.012 -0.612 0.281 -0.130 0.626 RESID 376 (G): 2.070 ----- 1.213 1.075 ----- -0.635 RESID 377 (C): 11.952 -0.158 1.970 2.505 3.519 1.745 RESID 378 (G): 2.357 ----- -0.095 -0.188 ----- 0.250 RESID 379 (Y): -1.152 -0.329 -0.895 2.932 -2.213 0.907 RESID 380 (V): 3.566 0.603 1.388 -0.774 1.252 -0.450 RESID 381 (F): 0.708 0.009 -0.691 -0.620 0.826 1.711 RESID 382 (C): -0.581 0.032 1.196 -0.243 1.613 0.217 RESID 383 (R): 7.689 -0.392 -1.605 0.211 0.856 0.746 RESID 384 (N): 0.667 -0.029 0.835 2.220 -0.559 0.624 RESID 385 (C): 0.936 0.007 1.629 1.661 1.543 -0.409 RESID 386 (L): 0.574 -0.462 -1.024 2.931 -2.248 0.074 RESID 387 (Q): -2.103 0.465 -1.728 -1.491 1.748 0.392 RESID 388 (G): -1.794 ----- -0.159 1.029 ----- 0.420 RESID 389 (Y): 5.417 -0.550 -1.033 4.201 0.145 -0.271 RESID 390 (H): -2.024 0.090 -0.557 -2.377 0.553 -2.443 RESID 391 (I): -0.317 0.144 0.971 0.739 0.974 0.041 RESID 392 (G): 2.576 ----- 0.275 0.383 ----- 0.066 RESID 393 (E): -1.074 -0.268 1.797 1.183 -1.251 0.457 RESID 394 (C): 2.193 -1.105 0.964 1.022 2.523 -0.121 RESID 395 (L): 0.303 -0.289 0.138 -0.614 -0.973 -0.071 RESID 396 (P): ----- -0.233 1.196 0.788 -0.381 ----- RESID 397 (E): 1.672 -0.283 1.372 0.503 -0.525 -0.024 RESID 398 (G): -2.270 ----- 0.722 0.102 ----- 0.030 RESID 399 (T): -1.732 -0.536 1.271 -0.408 -0.337 -0.821 RESID 400 (G): -3.012 ----- 1.400 -0.465 ----- 0.096 RESID 401 (A): -1.171 -0.400 1.108 0.577 -0.439 -0.150 RESID 402 (S): -3.722 -0.072 1.210 -0.798 -0.446 -0.361 RESID 403 (A): -3.564 -0.347 1.877 -0.266 -0.435 -0.066 RESID 404 (T): -2.262 ----- 0.855 -0.359 -0.685 0.299 RESID 405 (N): -0.486 ----- ----- ----- ----- -0.110 RESID 407 (C): ----- -0.119 0.365 -0.207 -0.692 ----- RESID 408 (E): 1.059 ----- 0.899 0.732 -0.943 0.506 RESID 409 (Y): -3.545 0.028 0.418 -1.208 -0.311 -0.376 RESID 410 (T): -1.300 -0.091 0.447 0.728 -0.196 0.177 RESID 411 (V): 0.352 0.089 0.375 -1.118 1.419 -0.342 RESID 412 (D): -0.781 -0.200 ----- -0.589 -0.061 0.374 RESID 413 (P): ----- -0.065 1.781 1.115 -0.012 ----- RESID 414 (N): -2.755 -0.115 0.615 1.320 -2.165 0.079 RESID 415 (R): -4.468 -0.106 0.817 0.158 -0.190 -0.650 RESID 416 (A): -1.709 ----- 1.364 1.337 -1.563 -0.329 RESID 417 (A): -3.434 -0.358 1.548 1.010 -0.711 -0.532 RESID 418 (E): -0.070 -0.345 1.603 1.236 -1.150 -0.303 RESID 419 (A): 0.793 -0.208 1.426 0.929 -1.008 -0.285 RESID 420 (R): -2.829 -0.026 0.861 0.175 0.117 0.008 RESID 421 (W): -0.765 -0.185 0.432 1.063 -1.479 0.033 RESID 422 (D): 1.006 -0.324 0.006 0.082 -1.072 -0.410 RESID 423 (E): -2.443 -0.181 -0.182 0.353 0.660 -0.808 RESID 424 (A): 1.570 0.272 1.223 0.909 1.306 -0.062 RESID 425 (S): -1.124 0.029 -0.031 0.701 -0.532 -0.017 RESID 426 (N): 0.941 -0.055 1.167 0.784 -0.046 -0.060 RESID 427 (V): -0.701 -0.025 0.447 0.766 0.478 -0.386 RESID 428 (T): -3.609 -0.111 0.154 0.026 0.277 -0.099 RESID 429 (I): 0.698 -0.540 0.427 0.911 -0.993 -0.019 RESID 430 (K): 4.702 -0.130 1.264 0.848 -0.344 0.221 RESID 431 (V): 1.984 -0.112 ----- -0.340 -1.454 0.036 RESID 432 (S): ----- -0.282 -0.034 0.356 0.195 ----- RESID 433 (T): 0.085 0.778 -0.520 -0.934 2.019 0.254 RESID 434 (K): -2.872 -0.204 -1.091 1.429 3.880 0.574 RESID 435 (P): ----- -0.220 -1.221 -1.562 -0.808 ----- RESID 436 (C): 0.754 -1.100 1.698 0.509 3.653 -0.511 RESID 437 (P): ----- -0.363 -3.319 -0.284 0.889 ----- RESID 438 (K): 0.742 -0.221 0.046 0.070 -0.453 0.548 RESID 439 (C): 4.043 -0.140 2.430 2.793 2.524 0.666 RESID 440 (R): -2.055 -0.187 -0.061 -0.064 -2.607 -0.089 RESID 441 (T): 9.874 -0.268 0.663 3.651 0.135 0.931 RESID 442 (P): ----- -0.487 -0.194 0.965 0.652 ----- RESID 443 (T): 0.628 0.185 -2.113 -0.290 1.709 0.096 RESID 444 (E): 1.063 0.477 -0.516 -0.463 1.138 0.031 RESID 445 (R): -2.769 -0.476 0.091 0.402 1.130 -0.492 RESID 446 (D): 1.831 -0.051 -0.381 -0.474 -1.022 0.557 RESID 447 (G): -4.290 ----- -0.373 0.803 ----- -0.727 RESID 448 (G): -1.136 ----- -1.363 0.873 ----- 0.587 RESID 449 (C): 0.457 -0.099 1.169 0.908 1.904 -0.484 RESID 450 (M): 10.489 0.735 0.567 -0.443 4.231 1.666 RESID 451 (H): 3.813 -0.375 -1.386 -1.549 -0.065 -0.050 RESID 452 (M): 2.447 -0.121 1.496 -0.120 -3.228 1.181 RESID 453 (V): 4.765 -0.138 1.008 1.673 -1.733 0.202 RESID 454 (C): 4.186 -0.303 3.018 3.312 5.139 -0.053 RESID 455 (T): -4.226 -0.023 1.193 -0.237 1.086 -0.036 RESID 456 (R): 1.848 -0.336 2.964 2.248 -3.742 1.279 RESID 457 (A): 6.751 -0.120 1.211 1.175 0.021 0.327 RESID 458 (G): 0.982 ----- -0.445 0.690 ----- 0.512 RESID 459 (C): 3.245 -0.516 2.076 1.685 0.899 -0.185 RESID 460 (G): -7.341 ----- 0.091 0.384 ----- -0.419 RESID 461 (F): 4.654 -0.085 0.951 3.758 -0.605 1.339 RESID 462 (E): -1.987 1.206 1.149 -0.763 0.072 -0.141 RESID 463 (W): 0.898 0.263 -1.639 -1.105 0.487 0.528 RESID 464 (C): 0.234 0.491 0.841 -3.155 5.792 -0.046 RESID 465 (W): 4.361 0.256 0.590 0.591 1.701 0.964 RESID 466 (V): 0.720 0.374 2.840 2.234 2.376 1.099 RESID 467 (C): ----- -1.163 ----- 0.147 4.066 0.486 RESID 468 (Q): ----- -0.408 ----- 1.196 -2.605 ----- RESID 469 (T): ----- 0.144 0.899 -2.124 0.984 ----- RESID 470 (E): -3.757 -0.518 -1.479 2.066 -0.631 0.075 RESID 471 (W): -1.361 0.019 0.540 0.451 1.155 -0.890 RESID 472 (T): -3.763 -0.026 ----- -2.493 ----- 0.017 RESID 473 (R): ----- 0.220 0.418 -1.044 -0.431 ----- RESID 474 (D): -0.005 -0.174 1.384 0.238 -0.582 -0.735 RESID 475 (C): 7.322 -1.337 ----- 6.868 1.752 -0.774 RESID 476 (M): ----- 0.169 ----- -0.931 0.345 ----- RESID 477 (G): 7.740 ----- 0.257 -0.245 ----- 1.315 RESID 478 (A): -1.718 -0.027 0.530 -0.101 0.573 -0.140 RESID 479 (H): 0.917 0.271 -3.484 -2.189 -2.747 0.761 RESID 480 (W): -0.226 -0.135 -0.233 -1.047 -0.404 0.897 RESID 481 (F): ----- 0.285 -0.067 -1.754 2.858 ----- DATA CS_STAT_INFO N RMS: 3.376 ppm Count: 120 Average Difference: -0.495 +/- 3.354 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 146 Average Difference: 0.062 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.204 ppm Count: 129 Average Difference: -0.383 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 1.411 ppm Count: 136 Average Difference: -0.416 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 1.712 ppm Count: 119 Average Difference: -0.255 +/- 1.700 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 121 Average Difference: -0.080 +/- 0.612 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 125.826 -4.781 RESID 343 (E): HA 4.165 4.165 4.667 -0.502 RESID 343 (E): C 176.529 176.529 175.165 1.364 RESID 343 (E): CA 57.162 57.162 56.464 0.698 RESID 343 (E): CB 30.204 30.204 29.945 0.259 RESID 343 (E): H 8.293 8.293 8.701 -0.408 RESID 344 (Y): N 121.000 121.000 127.383 -6.383 RESID 344 (Y): HA 4.538 4.538 4.590 -0.052 RESID 344 (Y): C 175.897 175.897 173.713 2.184 RESID 344 (Y): CA 58.179 58.179 58.053 0.126 RESID 344 (Y): CB 38.600 38.600 39.303 -0.703 RESID 344 (Y): H 8.040 8.040 8.485 -0.445 RESID 345 (V): N 121.900 121.900 128.986 -7.086 RESID 345 (V): HA 3.939 3.939 4.429 -0.490 RESID 345 (V): C 176.143 176.143 174.139 2.004 RESID 345 (V): CA 62.867 62.867 61.007 1.860 RESID 345 (V): CB 32.799 32.799 33.572 -0.773 RESID 345 (V): H 7.856 7.856 8.037 -0.181 RESID 346 (L): N 124.950 124.950 122.999 1.951 RESID 346 (L): HA 4.243 4.243 4.758 -0.515 RESID 346 (L): C 177.747 177.747 175.278 2.469 RESID 346 (L): CA 55.500 55.500 54.543 0.957 RESID 346 (L): CB 42.252 42.252 43.465 -1.213 RESID 346 (L): H 8.127 8.127 8.155 -0.028 RESID 347 (Q): N 121.452 121.452 122.881 -1.429 RESID 347 (Q): HA 4.286 4.286 4.548 -0.262 RESID 347 (Q): C 175.833 175.833 174.447 1.386 RESID 347 (Q): CA 55.988 55.988 55.253 0.735 RESID 347 (Q): CB 29.375 29.375 29.811 -0.436 RESID 347 (Q): H 8.270 8.270 8.274 -0.004 RESID 348 (A): N 124.466 124.466 126.745 -2.279 RESID 348 (A): HA 4.321 4.321 4.443 -0.122 RESID 348 (A): C 177.929 177.929 178.015 -0.086 RESID 348 (A): CA 52.703 52.703 52.236 0.467 RESID 348 (A): CB 19.002 19.002 19.004 -0.002 RESID 348 (A): H 8.227 8.227 8.765 -0.538 RESID 349 (G): N 108.193 108.193 108.215 -0.022 RESID 349 (G): C 174.269 174.269 174.421 -0.152 RESID 349 (G): CA 45.227 45.227 44.954 0.273 RESID 349 (G): H 8.298 8.298 8.306 -0.008 RESID 350 (G): N 108.073 108.073 107.537 0.536 RESID 350 (G): C 172.979 172.979 172.924 0.055 RESID 350 (G): CA 44.935 44.935 44.062 0.874 RESID 350 (G): H 8.156 8.156 7.966 0.190 RESID 351 (V): N 119.058 119.058 118.840 0.218 RESID 351 (V): HA 4.416 4.416 4.442 -0.026 RESID 351 (V): C 173.412 173.412 174.148 -0.736 RESID 351 (V): CA 60.663 60.663 60.719 -0.056 RESID 351 (V): CB 34.866 34.866 33.907 0.959 RESID 351 (V): H 8.541 8.541 8.156 0.385 RESID 352 (L): N 125.800 125.800 123.053 2.747 RESID 352 (L): HA 4.765 4.765 4.624 0.141 RESID 352 (L): C 176.218 176.218 174.884 1.334 RESID 352 (L): CA 53.341 53.341 53.797 -0.456 RESID 352 (L): CB 42.706 42.706 44.976 -2.270 RESID 352 (L): H 8.151 8.151 8.494 -0.343 RESID 353 (C): N 126.825 126.825 122.707 4.118 RESID 353 (C): HA 4.107 4.107 3.804 0.303 RESID 353 (C): C 176.655 176.655 174.285 2.370 RESID 353 (C): CA 57.731 57.731 57.142 0.589 RESID 353 (C): CB 31.865 31.865 27.410 4.455 RESID 353 (C): H 8.794 8.794 8.418 0.376 RESID 354 (P): HA 4.420 4.420 4.100 0.320 RESID 354 (P): C 177.512 177.512 175.879 1.633 RESID 354 (P): CA 62.992 62.992 63.232 -0.240 RESID 354 (P): CB 32.567 32.567 31.123 1.444 RESID 355 (Q): N 126.800 126.800 120.843 5.957 RESID 355 (Q): HA 4.275 4.275 4.434 -0.159 RESID 355 (Q): C 175.516 175.516 175.344 0.172 RESID 355 (Q): CA 54.793 54.793 52.419 2.374 RESID 355 (Q): CB 28.547 28.547 29.309 -0.762 RESID 355 (Q): H 9.033 9.033 7.373 1.660 RESID 357 (G): C 173.229 173.229 175.026 -1.797 RESID 357 (G): CA 45.254 45.254 44.971 0.283 RESID 358 (C): N 123.500 123.500 117.927 5.573 RESID 358 (C): HA 4.533 4.533 4.626 -0.093 RESID 358 (C): C 176.157 176.157 173.493 2.664 RESID 358 (C): CA 60.268 60.268 58.224 2.044 RESID 358 (C): CB 29.375 29.375 29.797 -0.422 RESID 358 (C): H 7.720 7.720 7.583 0.137 RESID 359 (G): N 104.400 104.400 107.794 -3.394 RESID 359 (G): C 174.080 174.080 174.758 -0.678 RESID 359 (G): CA 46.064 46.064 45.433 0.631 RESID 359 (G): H 7.756 7.756 8.579 -0.823 RESID 360 (M): N 121.300 121.300 119.367 1.933 RESID 360 (M): HA 4.343 4.343 4.392 -0.049 RESID 360 (M): C 175.641 175.641 176.819 -1.178 RESID 360 (M): CA 55.923 55.923 55.376 0.547 RESID 360 (M): CB 33.091 33.091 32.865 0.226 RESID 360 (M): H 8.229 8.229 8.047 0.182 RESID 361 (G): N 109.000 109.000 107.381 1.619 RESID 361 (G): C 173.774 173.774 173.432 0.342 RESID 361 (G): CA 45.838 45.838 44.362 1.476 RESID 361 (G): H 8.347 8.347 7.825 0.522 RESID 362 (L): N 126.725 126.725 126.214 0.511 RESID 362 (L): HA 4.675 4.675 4.834 -0.159 RESID 362 (L): C 175.865 175.865 175.516 0.349 RESID 362 (L): CA 54.190 54.190 53.188 1.002 RESID 362 (L): CB 44.050 44.050 42.098 1.952 RESID 362 (L): H 8.935 8.935 8.866 0.069 RESID 363 (L): N 123.742 123.742 127.087 -3.345 RESID 363 (L): HA 4.677 4.677 4.583 0.094 RESID 363 (L): C 176.162 176.162 175.915 0.247 RESID 363 (L): CA 54.342 54.342 54.136 0.206 RESID 363 (L): CB 42.210 42.210 42.171 0.039 RESID 363 (L): H 8.481 8.481 8.602 -0.121 RESID 364 (V): N 120.980 120.980 127.617 -6.637 RESID 364 (V): HA 4.397 4.397 4.140 0.257 RESID 364 (V): C 175.592 175.592 175.350 0.242 RESID 364 (V): CA 60.460 60.460 62.078 -1.618 RESID 364 (V): CB 34.125 34.125 32.542 1.583 RESID 364 (V): H 8.155 8.155 8.261 -0.106 RESID 365 (E): N 126.950 126.950 129.211 -2.261 RESID 365 (E): HA 4.610 4.610 4.693 -0.083 RESID 365 (E): C 175.427 175.427 175.811 -0.384 RESID 365 (E): CA 54.551 54.551 53.153 1.398 RESID 365 (E): CB 29.780 29.780 29.947 -0.167 RESID 365 (E): H 8.900 8.900 8.380 0.520 RESID 366 (P): HA 4.262 4.262 4.261 0.001 RESID 366 (P): C 177.013 177.013 176.756 0.257 RESID 366 (P): CA 64.463 64.463 64.852 -0.389 RESID 366 (P): CB 32.048 32.048 32.090 -0.042 RESID 367 (D): N 115.459 115.459 116.200 -0.741 RESID 367 (D): HA 4.495 4.495 4.484 0.011 RESID 367 (D): C 175.123 175.123 176.046 -0.923 RESID 367 (D): CA 54.503 54.503 54.550 -0.047 RESID 367 (D): CB 40.123 40.123 41.135 -1.012 RESID 367 (D): H 8.439 8.439 8.367 0.072 RESID 368 (C): N 118.700 118.700 120.378 -1.678 RESID 368 (C): HA 4.570 4.570 4.309 0.261 RESID 368 (C): C 173.806 173.806 174.587 -0.781 RESID 368 (C): CA 58.581 58.581 59.773 -1.192 RESID 368 (C): CB 28.450 28.450 28.347 0.103 RESID 368 (C): H 7.515 7.515 7.745 -0.230 RESID 369 (R): HA 4.265 4.265 4.446 -0.181 RESID 369 (R): C 174.908 174.908 175.558 -0.650 RESID 369 (R): CA 57.669 57.669 55.900 1.769 RESID 369 (R): CB 32.274 32.274 31.207 1.067 RESID 370 (K): N 121.022 121.022 120.807 0.215 RESID 370 (K): HA 4.170 4.170 4.422 -0.252 RESID 370 (K): C 174.868 174.868 175.062 -0.194 RESID 370 (K): CA 56.554 56.554 55.197 1.357 RESID 370 (K): CB 33.140 33.140 32.890 0.250 RESID 370 (K): H 7.740 7.740 7.844 -0.104 RESID 371 (V): N 128.362 128.362 128.256 0.106 RESID 371 (V): HA 4.133 4.133 3.999 0.134 RESID 371 (V): C 173.402 173.402 174.915 -1.513 RESID 371 (V): CA 60.777 60.777 62.041 -1.264 RESID 371 (V): CB 33.000 33.000 31.959 1.041 RESID 371 (V): H 8.647 8.647 8.586 0.061 RESID 372 (T): N 119.667 119.667 121.400 -1.733 RESID 372 (T): HA 5.032 5.032 4.827 0.205 RESID 372 (T): C 174.339 174.339 173.860 0.479 RESID 372 (T): CA 60.881 60.881 61.703 -0.822 RESID 372 (T): CB 70.471 70.471 71.808 -1.337 RESID 372 (T): H 8.087 8.087 8.140 -0.053 RESID 373 (C): N 132.554 132.554 127.049 5.505 RESID 373 (C): HA 4.802 4.802 4.614 0.188 RESID 373 (C): C 176.791 176.791 175.472 1.319 RESID 373 (C): CA 58.504 58.504 58.695 -0.191 RESID 373 (C): CB 28.311 28.311 25.703 2.608 RESID 373 (C): H 9.322 9.322 9.064 0.258 RESID 374 (Q): N 125.890 125.890 124.399 1.491 RESID 374 (Q): HA 4.000 4.000 4.405 -0.405 RESID 374 (Q): C 176.827 176.827 176.530 0.297 RESID 374 (Q): CA 58.300 58.300 57.095 1.205 RESID 374 (Q): CB 29.664 29.664 28.615 1.049 RESID 374 (Q): H 7.856 7.856 8.433 -0.577 RESID 375 (N): N 115.342 115.342 115.864 -0.522 RESID 375 (N): HA 4.887 4.887 4.871 0.016 RESID 375 (N): C 174.049 174.049 175.527 -1.478 RESID 375 (N): CA 53.047 53.047 53.496 -0.449 RESID 375 (N): CB 38.916 38.916 39.044 -0.127 RESID 375 (N): H 8.913 8.913 8.301 0.612 RESID 376 (G): N 109.098 109.098 108.147 0.951 RESID 376 (G): C 174.110 174.110 174.059 0.051 RESID 376 (G): CA 46.386 46.386 45.651 0.735 RESID 376 (G): H 7.162 7.162 8.310 -1.148 RESID 377 (C): N 132.546 132.546 118.365 14.181 RESID 377 (C): HA 4.764 4.764 5.032 -0.268 RESID 377 (C): C 177.355 177.355 174.212 3.143 RESID 377 (C): CA 59.988 59.988 57.444 2.544 RESID 377 (C): CB 32.365 32.365 29.672 2.693 RESID 377 (C): H 9.800 9.800 8.077 1.723 RESID 378 (G): N 113.851 113.851 109.584 4.267 RESID 378 (G): C 173.404 173.404 172.634 0.770 RESID 378 (G): CA 45.863 45.863 45.640 0.223 RESID 378 (G): H 8.820 8.820 8.176 0.644 RESID 379 (Y): N 125.532 125.532 124.522 1.010 RESID 379 (Y): HA 4.478 4.478 4.707 -0.229 RESID 379 (Y): C 173.661 173.661 173.901 -0.240 RESID 379 (Y): CA 59.180 59.180 57.725 1.455 RESID 379 (Y): CB 40.108 40.108 41.813 -1.705 RESID 379 (Y): H 9.054 9.054 8.306 0.748 RESID 380 (V): N 124.461 124.461 127.443 -2.982 RESID 380 (V): HA 4.818 4.818 4.581 0.237 RESID 380 (V): C 175.876 175.876 175.056 0.820 RESID 380 (V): CA 60.797 60.797 62.231 -1.434 RESID 380 (V): CB 32.610 32.610 31.595 1.015 RESID 380 (V): H 7.238 7.238 8.140 -0.902 RESID 381 (F): N 124.588 124.588 125.040 -0.452 RESID 381 (F): HA 5.273 5.273 5.313 -0.040 RESID 381 (F): C 173.242 173.242 174.575 -1.333 RESID 381 (F): CA 55.210 55.210 55.204 0.006 RESID 381 (F): CB 42.090 42.090 41.303 0.787 RESID 381 (F): H 9.424 9.424 7.794 1.630 RESID 382 (C): N 120.221 120.221 120.454 -0.233 RESID 382 (C): HA 4.902 4.902 4.556 0.346 RESID 382 (C): C 177.165 177.165 175.831 1.334 RESID 382 (C): CA 57.691 57.691 58.319 -0.628 RESID 382 (C): CB 32.475 32.475 29.548 2.927 RESID 382 (C): H 8.673 8.673 8.789 -0.116 RESID 383 (R): N 129.347 129.347 119.666 9.681 RESID 383 (R): HA 4.021 4.021 4.388 -0.367 RESID 383 (R): C 175.012 175.012 176.737 -1.725 RESID 383 (R): CA 58.686 58.686 57.997 0.689 RESID 383 (R): CB 30.900 30.900 30.515 0.385 RESID 383 (R): H 9.534 9.534 8.619 0.915 RESID 384 (N): N 117.772 117.772 116.754 1.018 RESID 384 (N): HA 4.708 4.708 4.830 -0.122 RESID 384 (N): C 175.656 175.656 175.097 0.559 RESID 384 (N): CA 55.778 55.778 54.215 1.563 RESID 384 (N): CB 39.475 39.475 40.749 -1.274 RESID 384 (N): H 8.840 8.840 7.868 0.972 RESID 385 (C): N 115.876 115.876 114.364 1.512 RESID 385 (C): HA 5.028 5.028 4.806 0.222 RESID 385 (C): C 175.703 175.703 173.976 1.727 RESID 385 (C): CA 58.112 58.112 56.438 1.675 RESID 385 (C): CB 32.359 32.359 29.901 2.458 RESID 385 (C): H 7.868 7.868 8.086 -0.218 RESID 386 (L): N 120.082 120.082 119.378 0.704 RESID 386 (L): HA 4.313 4.313 4.700 -0.387 RESID 386 (L): C 175.722 175.722 176.876 -1.154 RESID 386 (L): CA 57.009 57.009 54.078 2.931 RESID 386 (L): CB 38.412 38.412 40.848 -2.436 RESID 386 (L): H 8.514 8.514 8.405 0.109 RESID 387 (Q): N 117.579 117.579 119.598 -2.019 RESID 387 (Q): HA 4.776 4.776 4.429 0.347 RESID 387 (Q): C 175.299 175.299 176.873 -1.574 RESID 387 (Q): CA 54.017 54.017 55.677 -1.660 RESID 387 (Q): CB 30.307 30.307 28.740 1.567 RESID 387 (Q): H 8.248 8.248 7.967 0.281 RESID 388 (G): N 106.107 106.107 108.030 -1.923 RESID 388 (G): C 173.693 173.693 173.936 -0.243 RESID 388 (G): CA 46.180 46.180 45.378 0.802 RESID 388 (G): H 8.695 8.695 8.423 0.272 RESID 389 (Y): N 122.514 122.514 117.335 5.179 RESID 389 (Y): HA 3.658 3.658 4.108 -0.450 RESID 389 (Y): C 172.860 172.860 173.849 -0.989 RESID 389 (Y): CA 62.987 62.987 59.269 3.718 RESID 389 (Y): CB 38.052 38.052 38.477 -0.425 RESID 389 (Y): H 7.923 7.923 8.190 -0.267 RESID 390 (H): N 120.080 120.080 123.634 -3.554 RESID 390 (H): HA 4.708 4.708 4.698 0.010 RESID 390 (H): C 173.235 173.235 172.884 0.351 RESID 390 (H): CA 51.431 51.431 54.288 -2.857 RESID 390 (H): CB 31.900 31.900 31.094 0.806 RESID 390 (H): H 5.291 5.291 7.474 -2.183 RESID 391 (I): N 117.810 117.810 121.076 -3.266 RESID 391 (I): HA 4.116 4.116 4.115 0.001 RESID 391 (I): C 178.208 178.208 175.985 2.223 RESID 391 (I): CA 60.877 60.877 60.891 -0.014 RESID 391 (I): CB 39.034 39.034 38.499 0.535 RESID 391 (I): H 8.418 8.418 8.402 0.016 RESID 392 (G): N 112.387 112.387 114.498 -2.111 RESID 392 (G): C 173.565 173.565 173.070 0.495 RESID 392 (G): CA 45.258 45.258 44.413 0.845 RESID 392 (G): H 8.654 8.654 8.269 0.385 RESID 393 (E): N 119.098 119.098 119.022 0.076 RESID 393 (E): HA 4.289 4.289 4.530 -0.241 RESID 393 (E): C 176.899 176.899 174.917 1.982 RESID 393 (E): CA 56.433 56.433 55.172 1.261 RESID 393 (E): CB 30.470 30.470 31.665 -1.195 RESID 393 (E): H 8.391 8.391 8.238 0.153 RESID 394 (C): N 122.845 122.845 118.838 4.007 RESID 394 (C): HA 3.766 3.766 4.826 -1.060 RESID 394 (C): C 175.461 175.461 174.236 1.225 RESID 394 (C): CA 59.835 59.835 58.390 1.445 RESID 394 (C): CB 30.761 30.761 27.813 2.948 RESID 394 (C): H 8.474 8.474 8.511 -0.037 RESID 395 (L): N 124.403 124.403 120.552 3.851 RESID 395 (L): HA 4.504 4.504 4.912 -0.408 RESID 395 (L): C 175.259 175.259 174.363 0.896 RESID 395 (L): CA 52.835 52.835 52.530 0.305 RESID 395 (L): CB 41.436 41.436 41.615 -0.179 RESID 395 (L): H 8.418 8.418 7.975 0.443 RESID 396 (P): HA 4.370 4.370 4.747 -0.377 RESID 396 (P): C 177.006 177.006 175.509 1.497 RESID 396 (P): CA 63.096 63.096 63.257 -0.161 RESID 396 (P): CB 32.072 32.072 32.360 -0.288 RESID 397 (E): N 121.574 121.574 119.769 1.805 RESID 397 (E): HA 4.225 4.225 4.437 -0.212 RESID 397 (E): C 177.202 177.202 175.069 2.133 RESID 397 (E): CA 57.034 57.034 55.926 1.108 RESID 397 (E): CB 30.263 30.263 31.765 -1.502 RESID 397 (E): H 8.568 8.568 8.400 0.168 RESID 398 (G): N 110.495 110.495 112.423 -1.928 RESID 398 (G): C 174.579 174.579 172.927 1.652 RESID 398 (G): CA 45.462 45.462 45.941 -0.479 RESID 398 (G): H 8.515 8.515 8.553 -0.038 RESID 399 (T): N 113.234 113.234 115.785 -2.551 RESID 399 (T): HA 4.398 4.398 4.415 -0.018 RESID 399 (T): C 175.333 175.333 174.495 0.838 RESID 399 (T): CA 62.233 62.233 62.591 -0.358 RESID 399 (T): CB 69.833 69.833 69.876 -0.043 RESID 399 (T): H 8.090 8.090 8.429 -0.339 RESID 400 (G): N 111.479 111.479 114.671 -3.192 RESID 400 (G): C 174.048 174.048 173.068 0.980 RESID 400 (G): CA 45.439 45.439 45.255 0.184 RESID 400 (G): H 8.524 8.524 8.644 -0.120 RESID 401 (A): N 123.919 123.919 126.092 -2.173 RESID 401 (A): HA 4.251 4.251 4.651 -0.400 RESID 401 (A): C 177.942 177.942 176.200 1.742 RESID 401 (A): CA 52.730 52.730 51.546 1.184 RESID 401 (A): CB 19.142 19.142 20.142 -1.000 RESID 401 (A): H 8.179 8.179 8.245 -0.066 RESID 402 (S): N 114.904 114.904 114.621 0.283 RESID 402 (S): HA 4.448 4.448 4.239 0.209 RESID 402 (S): C 174.426 174.426 173.134 1.292 RESID 402 (S): CA 58.289 58.289 58.407 -0.118 RESID 402 (S): CB 63.772 63.772 63.308 0.464 RESID 402 (S): H 8.305 8.305 8.412 -0.107 RESID 403 (A): N 125.965 125.965 127.284 -1.319 RESID 403 (A): HA 4.399 4.399 4.549 -0.150 RESID 403 (A): C 177.984 177.984 176.135 1.849 RESID 403 (A): CA 52.655 52.655 52.343 0.312 RESID 403 (A): CB 19.138 19.138 20.292 -1.154 RESID 403 (A): H 8.345 8.345 8.174 0.171 RESID 404 (T): N 112.790 112.790 115.728 -2.938 RESID 404 (T): C 174.420 174.420 173.317 1.103 RESID 404 (T): CA 61.988 61.988 61.946 0.042 RESID 404 (T): CB 69.688 69.688 69.769 -0.081 RESID 404 (T): H 8.118 8.118 8.004 0.114 RESID 405 (N): N 121.050 121.050 121.641 -0.591 RESID 405 (N): H 8.396 8.396 8.453 -0.057 RESID 407 (C): HA 4.578 4.578 4.572 0.006 RESID 407 (C): C 174.489 174.489 173.325 1.164 RESID 407 (C): CA 58.713 58.713 59.635 -0.922 RESID 407 (C): CB 28.102 28.102 28.878 -0.776 RESID 408 (E): N 123.021 123.021 125.758 -2.737 RESID 408 (E): C 175.954 175.954 174.440 1.514 RESID 408 (E): CA 56.802 56.802 56.286 0.516 RESID 408 (E): CB 30.328 30.328 31.573 -1.245 RESID 408 (E): H 8.415 8.415 8.410 0.005 RESID 409 (Y): N 121.015 121.015 122.424 -1.409 RESID 409 (Y): HA 4.654 4.654 4.961 -0.307 RESID 409 (Y): C 175.613 175.613 174.611 1.002 RESID 409 (Y): CA 57.669 57.669 58.194 -0.526 RESID 409 (Y): CB 38.825 38.825 39.746 -0.921 RESID 409 (Y): H 8.135 8.135 8.705 -0.570 RESID 410 (T): N 116.975 116.975 121.307 -4.332 RESID 410 (T): HA 4.306 4.306 4.463 -0.157 RESID 410 (T): C 173.846 173.846 172.439 1.407 RESID 410 (T): CA 61.730 61.730 61.292 0.438 RESID 410 (T): CB 69.914 69.914 70.081 -0.167 RESID 410 (T): H 8.060 8.060 7.693 0.367 RESID 411 (V): N 122.900 122.900 120.191 2.709 RESID 411 (V): HA 4.053 4.053 4.546 -0.493 RESID 411 (V): C 175.275 175.275 174.157 1.118 RESID 411 (V): CA 61.853 61.853 61.157 0.695 RESID 411 (V): CB 32.976 32.976 35.325 -2.349 RESID 411 (V): H 8.089 8.089 8.541 -0.452 RESID 412 (D): N 125.924 125.924 124.782 1.142 RESID 412 (D): HA 4.850 4.850 5.088 -0.238 RESID 412 (D): CA 51.578 51.578 53.352 -1.774 RESID 412 (D): CB 41.538 41.538 43.091 -1.553 RESID 412 (D): H 8.397 8.397 8.852 -0.455 RESID 413 (P): HA 4.386 4.386 4.765 -0.379 RESID 413 (P): C 177.352 177.352 175.542 1.810 RESID 413 (P): CA 63.910 63.910 62.586 1.324 RESID 413 (P): CB 32.268 32.268 32.902 -0.634 RESID 414 (N): N 117.035 117.035 115.357 1.678 RESID 414 (N): HA 4.677 4.677 5.173 -0.496 RESID 414 (N): C 175.532 175.532 174.069 1.463 RESID 414 (N): CA 53.824 53.824 52.068 1.756 RESID 414 (N): CB 38.728 38.728 40.790 -2.062 RESID 414 (N): H 8.496 8.496 8.500 -0.004 RESID 415 (R): N 121.000 121.000 120.379 0.621 RESID 415 (R): HA 4.244 4.244 4.695 -0.451 RESID 415 (R): C 176.243 176.243 174.807 1.436 RESID 415 (R): CA 56.404 56.404 55.138 1.266 RESID 415 (R): CB 30.637 30.637 32.647 -2.010 RESID 415 (R): H 7.804 7.804 8.604 -0.800 RESID 416 (A): N 124.880 124.880 124.136 0.744 RESID 416 (A): C 177.831 177.831 176.142 1.689 RESID 416 (A): CA 52.957 52.957 51.994 0.963 RESID 416 (A): CB 19.059 19.059 20.139 -1.080 RESID 416 (A): H 8.189 8.189 8.576 -0.387 RESID 417 (A): N 122.614 122.614 125.727 -3.113 RESID 417 (A): HA 4.247 4.247 4.609 -0.362 RESID 417 (A): C 178.024 178.024 175.505 2.519 RESID 417 (A): CA 52.789 52.789 52.106 0.683 RESID 417 (A): CB 19.042 19.042 20.227 -1.185 RESID 417 (A): H 8.169 8.169 8.652 -0.483 RESID 418 (E): N 119.500 119.500 120.613 -1.113 RESID 418 (E): HA 4.189 4.189 5.159 -0.970 RESID 418 (E): C 176.266 176.266 175.301 0.965 RESID 418 (E): CA 56.576 56.576 55.188 1.388 RESID 418 (E): CB 30.307 30.307 32.217 -1.909 RESID 418 (E): H 8.184 8.184 9.218 -1.034 RESID 419 (A): N 124.643 124.643 124.997 -0.354 RESID 419 (A): HA 4.250 4.250 4.562 -0.312 RESID 419 (A): C 177.488 177.488 176.191 1.297 RESID 419 (A): CA 52.509 52.509 52.444 0.065 RESID 419 (A): CB 19.161 19.161 20.083 -0.922 RESID 419 (A): H 8.135 8.135 8.594 -0.459 RESID 420 (R): N 120.003 120.003 125.766 -5.763 RESID 420 (R): HA 4.293 4.293 4.463 -0.170 RESID 420 (R): C 176.297 176.297 176.227 0.070 RESID 420 (R): CA 55.933 55.933 55.982 -0.049 RESID 420 (R): CB 30.850 30.850 30.691 0.159 RESID 420 (R): H 8.135 8.135 8.468 -0.333 RESID 421 (W): N 122.280 122.280 125.695 -3.415 RESID 421 (W): HA 4.663 4.663 4.906 -0.243 RESID 421 (W): C 175.856 175.856 174.883 0.973 RESID 421 (W): CA 57.404 57.404 55.537 1.867 RESID 421 (W): CB 29.437 29.437 30.092 -0.655 RESID 421 (W): H 8.159 8.159 8.229 -0.070 RESID 422 (D): N 121.980 121.980 122.584 -0.604 RESID 422 (D): HA 4.495 4.495 4.490 0.005 RESID 422 (D): C 176.184 176.184 176.164 0.020 RESID 422 (D): CA 53.899 53.899 54.154 -0.255 RESID 422 (D): CB 40.948 40.948 43.313 -2.365 RESID 422 (D): H 8.135 8.135 8.425 -0.290 RESID 423 (E): N 121.990 121.990 122.815 -0.825 RESID 423 (E): HA 4.090 4.090 4.457 -0.367 RESID 423 (E): C 176.720 176.720 175.728 0.992 RESID 423 (E): CA 57.169 57.169 56.026 1.143 RESID 423 (E): CB 30.156 30.156 28.870 1.286 RESID 423 (E): H 8.153 8.153 8.690 -0.537 RESID 424 (A): N 123.900 123.900 126.168 -2.268 RESID 424 (A): HA 4.280 4.280 4.355 -0.075 RESID 424 (A): C 178.095 178.095 176.496 1.599 RESID 424 (A): CA 53.017 53.017 52.265 0.752 RESID 424 (A): CB 19.086 19.086 17.856 1.230 RESID 424 (A): H 8.243 8.243 8.167 0.076 RESID 425 (S): N 113.881 113.881 117.056 -3.175 RESID 425 (S): HA 4.387 4.387 4.394 -0.007 RESID 425 (S): C 174.338 174.338 173.170 1.168 RESID 425 (S): CA 58.546 58.546 58.433 0.113 RESID 425 (S): CB 63.784 63.784 63.700 0.084 RESID 425 (S): H 8.063 8.063 7.964 0.099 RESID 426 (N): N 121.032 121.032 124.271 -3.239 RESID 426 (N): HA 4.706 4.706 5.000 -0.294 RESID 426 (N): C 175.046 175.046 174.366 0.680 RESID 426 (N): CA 53.445 53.445 53.476 -0.031 RESID 426 (N): CB 38.847 38.847 39.532 -0.685 RESID 426 (N): H 8.391 8.391 8.470 -0.079 RESID 427 (V): N 119.463 119.463 122.772 -3.309 RESID 427 (V): HA 4.193 4.193 4.332 -0.139 RESID 427 (V): C 176.213 176.213 175.953 0.260 RESID 427 (V): CA 62.449 62.449 61.993 0.456 RESID 427 (V): CB 32.865 32.865 32.832 0.033 RESID 427 (V): H 7.954 7.954 8.300 -0.346 RESID 428 (T): N 118.226 118.226 121.512 -3.286 RESID 428 (T): HA 4.353 4.353 4.583 -0.230 RESID 428 (T): C 174.361 174.361 174.385 -0.024 RESID 428 (T): CA 62.065 62.065 61.149 0.916 RESID 428 (T): CB 69.729 69.729 69.719 0.010 RESID 428 (T): H 8.225 8.225 8.173 0.052 RESID 429 (I): N 123.910 123.910 120.220 3.690 RESID 429 (I): HA 4.188 4.188 4.532 -0.344 RESID 429 (I): C 175.774 175.774 174.694 1.080 RESID 429 (I): CA 60.819 60.819 60.020 0.799 RESID 429 (I): CB 38.719 38.719 39.290 -0.571 RESID 429 (I): H 8.148 8.148 8.080 0.068 RESID 430 (K): N 126.453 126.453 121.096 5.357 RESID 430 (K): HA 4.434 4.434 4.441 -0.007 RESID 430 (K): C 176.241 176.241 176.664 -0.423 RESID 430 (K): CA 55.937 55.937 55.637 0.300 RESID 430 (K): CB 33.164 33.164 33.299 -0.135 RESID 430 (K): H 8.406 8.406 8.278 0.128 RESID 431 (V): N 122.496 122.496 124.358 -1.862 RESID 431 (V): HA 4.280 4.280 4.104 0.176 RESID 431 (V): CA 62.303 62.303 62.756 -0.453 RESID 431 (V): CB 33.132 33.132 30.567 2.565 RESID 431 (V): H 8.312 8.312 8.540 -0.228 RESID 432 (S): HA 4.486 4.486 4.669 -0.183 RESID 432 (S): C 173.834 173.834 174.600 -0.766 RESID 432 (S): CA 58.650 58.650 58.025 0.625 RESID 432 (S): CB 64.152 64.152 64.209 -0.057 RESID 433 (T): N 114.706 114.706 113.382 1.324 RESID 433 (T): HA 5.446 5.446 4.750 0.696 RESID 433 (T): C 173.979 173.979 174.411 -0.432 RESID 433 (T): CA 60.412 60.412 60.722 -0.310 RESID 433 (T): CB 71.896 71.896 70.384 1.512 RESID 433 (T): H 7.833 7.833 7.412 0.421 RESID 434 (K): N 122.492 122.492 124.376 -1.884 RESID 434 (K): HA 4.709 4.709 4.861 -0.152 RESID 434 (K): C 173.589 173.589 174.837 -1.248 RESID 434 (K): CA 54.375 54.375 53.202 1.173 RESID 434 (K): CB 36.925 36.925 32.886 4.039 RESID 434 (K): H 8.937 8.937 9.050 -0.113 RESID 435 (P): HA 4.267 4.267 4.612 -0.345 RESID 435 (P): C 175.238 175.238 176.455 -1.217 RESID 435 (P): CA 60.923 60.923 62.201 -1.278 RESID 435 (P): CB 31.086 31.086 31.899 -0.813 RESID 436 (C): N 125.422 125.422 124.504 0.918 RESID 436 (C): HA 3.430 3.430 4.226 -0.796 RESID 436 (C): C 176.770 176.770 174.951 1.819 RESID 436 (C): CA 57.016 57.016 57.136 -0.120 RESID 436 (C): CB 31.698 31.698 27.709 3.989 RESID 436 (C): H 7.768 7.768 8.379 -0.611 RESID 437 (P): HA 3.858 3.858 4.180 -0.322 RESID 437 (P): C 173.608 173.608 176.433 -2.825 RESID 437 (P): CA 64.213 64.213 64.060 0.153 RESID 437 (P): CB 32.449 32.449 31.318 1.131 RESID 438 (K): N 118.600 118.600 117.851 0.749 RESID 438 (K): HA 3.970 3.970 4.208 -0.238 RESID 438 (K): C 176.887 176.887 176.184 0.703 RESID 438 (K): CA 57.687 57.687 57.514 0.173 RESID 438 (K): CB 33.124 33.124 33.608 -0.485 RESID 438 (K): H 8.390 8.390 7.717 0.673 RESID 439 (C): N 118.950 118.950 115.947 3.003 RESID 439 (C): HA 4.746 4.746 4.811 -0.065 RESID 439 (C): C 176.650 176.650 174.658 1.992 RESID 439 (C): CA 59.348 59.348 57.136 2.212 RESID 439 (C): CB 31.196 31.196 28.476 2.720 RESID 439 (C): H 8.357 8.357 7.646 0.711 RESID 440 (R): N 117.200 117.200 116.732 0.468 RESID 440 (R): HA 3.968 3.968 4.130 -0.162 RESID 440 (R): C 175.253 175.253 175.853 -0.600 RESID 440 (R): CA 56.900 56.900 56.721 0.179 RESID 440 (R): CB 26.041 26.041 27.374 -1.333 RESID 440 (R): H 8.065 8.065 8.142 -0.077 RESID 441 (T): N 122.400 122.400 110.947 11.453 RESID 441 (T): HA 4.371 4.371 4.562 -0.191 RESID 441 (T): C 173.702 173.702 173.368 0.334 RESID 441 (T): CA 63.194 63.194 59.307 3.887 RESID 441 (T): CB 68.933 68.933 69.700 -0.767 RESID 441 (T): H 8.643 8.643 7.527 1.116 RESID 442 (P): HA 4.147 4.147 4.640 -0.493 RESID 442 (P): C 176.215 176.215 176.131 0.084 RESID 442 (P): CA 64.197 64.197 62.757 1.440 RESID 442 (P): CB 32.044 32.044 31.281 0.763 RESID 443 (T): N 122.932 122.932 122.121 0.811 RESID 443 (T): HA 4.665 4.665 4.667 -0.002 RESID 443 (T): C 172.133 172.133 174.093 -1.960 RESID 443 (T): CA 62.566 62.566 61.573 0.993 RESID 443 (T): CB 71.562 71.562 71.042 0.520 RESID 443 (T): H 9.116 9.116 9.017 0.099 RESID 444 (E): N 126.390 126.390 127.499 -1.109 RESID 444 (E): HA 4.942 4.942 4.318 0.624 RESID 444 (E): C 175.292 175.292 176.692 -1.400 RESID 444 (E): CA 55.049 55.049 57.506 -2.457 RESID 444 (E): CB 31.861 31.861 30.557 1.304 RESID 444 (E): H 8.720 8.720 8.967 -0.247 RESID 445 (R): N 123.505 123.505 122.979 0.526 RESID 445 (R): HA 3.711 3.711 4.807 -1.096 RESID 445 (R): C 175.289 175.289 175.786 -0.497 RESID 445 (R): CA 55.856 55.856 55.107 0.749 RESID 445 (R): CB 30.675 30.675 31.864 -1.189 RESID 445 (R): H 8.157 8.157 8.424 -0.267 RESID 446 (D): N 126.800 126.800 120.520 6.280 RESID 446 (D): HA 4.641 4.641 4.775 -0.134 RESID 446 (D): C 176.020 176.020 176.897 -0.877 RESID 446 (D): CA 52.952 52.952 53.400 -0.448 RESID 446 (D): CB 41.400 41.400 42.234 -0.834 RESID 446 (D): H 8.476 8.476 8.597 -0.121 RESID 447 (G): N 111.262 111.262 108.366 2.896 RESID 447 (G): C 174.073 174.073 174.895 -0.822 RESID 447 (G): CA 45.832 45.832 46.349 -0.517 RESID 447 (G): H 8.056 8.056 8.406 -0.350 RESID 448 (G): N 108.655 108.655 105.962 2.693 RESID 448 (G): C 174.020 174.020 172.802 1.218 RESID 448 (G): CA 45.267 45.267 44.447 0.820 RESID 448 (G): H 8.380 8.380 7.989 0.391 RESID 449 (C): N 120.628 120.628 118.980 1.648 RESID 449 (C): HA 3.997 3.997 4.321 -0.324 RESID 449 (C): C 174.855 174.855 173.866 0.989 RESID 449 (C): CA 59.291 59.291 57.260 2.031 RESID 449 (C): CB 28.000 28.000 29.688 -1.688 RESID 449 (C): H 7.832 7.832 7.464 0.368 RESID 450 (M): N 123.947 123.947 122.683 1.264 RESID 450 (M): HA 4.551 4.551 3.845 0.706 RESID 450 (M): C 174.658 174.658 175.554 -0.896 RESID 450 (M): CA 54.970 54.970 54.803 0.167 RESID 450 (M): CB 34.100 34.100 32.050 2.050 RESID 450 (M): H 8.916 8.916 8.152 0.764 RESID 451 (H): N 120.490 120.490 121.344 -0.854 RESID 451 (H): HA 3.679 3.679 4.698 -1.019 RESID 451 (H): C 172.443 172.443 174.206 -1.763 RESID 451 (H): CA 53.812 53.812 56.563 -2.751 RESID 451 (H): CB 28.900 28.900 29.723 -0.823 RESID 451 (H): H 7.557 7.557 7.282 0.275 RESID 452 (M): N 128.800 128.800 128.240 0.560 RESID 452 (M): HA 4.320 4.320 4.487 -0.167 RESID 452 (M): C 175.479 175.479 173.441 2.038 RESID 452 (M): CA 52.589 52.589 52.987 -0.398 RESID 452 (M): CB 28.074 28.074 32.149 -4.075 RESID 452 (M): H 9.087 9.087 7.959 1.128 RESID 453 (V): N 122.200 122.200 117.124 5.076 RESID 453 (V): HA 4.794 4.794 4.486 0.308 RESID 453 (V): C 175.476 175.476 174.623 0.853 RESID 453 (V): CA 61.380 61.380 59.268 2.112 RESID 453 (V): CB 33.089 33.089 34.449 -1.360 RESID 453 (V): H 8.016 8.016 7.841 0.175 RESID 454 (C): N 130.353 130.353 125.186 5.167 RESID 454 (C): HA 4.595 4.595 4.756 -0.161 RESID 454 (C): C 177.833 177.833 175.141 2.692 RESID 454 (C): CA 61.571 61.571 58.765 2.806 RESID 454 (C): CB 32.045 32.045 27.702 4.343 RESID 454 (C): H 8.989 8.989 8.914 0.075 RESID 455 (T): N 119.000 119.000 124.037 -5.037 RESID 455 (T): HA 4.393 4.393 4.622 -0.229 RESID 455 (T): C 175.264 175.264 173.687 1.577 RESID 455 (T): CA 61.644 61.644 61.700 -0.056 RESID 455 (T): CB 69.400 69.400 68.094 1.306 RESID 455 (T): H 8.533 8.533 8.579 -0.046 RESID 456 (R): N 128.900 128.900 128.061 0.839 RESID 456 (R): HA 4.225 4.225 4.569 -0.344 RESID 456 (R): C 177.782 177.782 175.326 2.456 RESID 456 (R): CA 56.950 56.950 54.471 2.479 RESID 456 (R): CB 30.050 30.050 33.635 -3.585 RESID 456 (R): H 9.036 9.036 8.003 1.033 RESID 457 (A): N 133.152 133.152 128.309 4.843 RESID 457 (A): HA 4.146 4.146 4.272 -0.126 RESID 457 (A): C 178.757 178.757 177.533 1.224 RESID 457 (A): CA 53.929 53.929 52.957 0.972 RESID 457 (A): CB 17.710 17.710 17.686 0.024 RESID 457 (A): H 9.042 9.042 8.882 0.160 RESID 458 (G): N 111.200 111.200 110.065 1.135 RESID 458 (G): C 173.558 173.558 174.756 -1.198 RESID 458 (G): CA 45.436 45.436 44.946 0.490 RESID 458 (G): H 8.830 8.830 8.449 0.381 RESID 459 (C): N 123.040 123.040 120.894 2.146 RESID 459 (C): HA 4.622 4.622 4.868 -0.246 RESID 459 (C): C 176.591 176.591 175.902 0.689 RESID 459 (C): CA 60.499 60.499 59.866 0.633 RESID 459 (C): CB 30.174 30.174 28.626 1.548 RESID 459 (C): H 8.042 8.042 8.166 -0.124 RESID 460 (G): N 104.500 104.500 110.976 -6.476 RESID 460 (G): C 173.716 173.716 173.765 -0.049 RESID 460 (G): CA 46.008 46.008 45.465 0.542 RESID 460 (G): H 7.705 7.705 8.338 -0.633 RESID 461 (F): N 124.949 124.949 120.579 4.370 RESID 461 (F): HA 4.580 4.580 4.657 -0.077 RESID 461 (F): C 174.447 174.447 173.913 0.534 RESID 461 (F): CA 59.946 59.946 56.674 3.272 RESID 461 (F): CB 41.300 41.300 41.167 0.133 RESID 461 (F): H 8.947 8.947 7.787 1.160 RESID 462 (E): N 125.272 125.272 127.740 -2.468 RESID 462 (E): HA 5.721 5.721 4.269 1.452 RESID 462 (E): C 176.067 176.067 174.972 1.095 RESID 462 (E): CA 54.624 54.624 55.923 -1.299 RESID 462 (E): CB 31.255 31.255 30.345 0.910 RESID 462 (E): H 7.799 7.799 8.358 -0.559 RESID 463 (W): N 121.524 121.524 119.621 1.903 RESID 463 (W): HA 5.506 5.506 5.203 0.303 RESID 463 (W): C 172.844 172.844 174.487 -1.643 RESID 463 (W): CA 53.771 53.771 54.919 -1.148 RESID 463 (W): CB 31.736 31.736 31.138 0.598 RESID 463 (W): H 9.300 9.300 8.206 1.094 RESID 464 (C): N 120.868 120.868 119.582 1.286 RESID 464 (C): HA 5.416 5.416 4.956 0.460 RESID 464 (C): C 177.213 177.213 176.477 0.736 RESID 464 (C): CA 57.776 57.776 59.876 -2.100 RESID 464 (C): CB 32.930 32.930 28.575 4.355 RESID 464 (C): H 8.752 8.752 9.020 -0.268 RESID 465 (W): N 131.209 131.209 126.539 4.670 RESID 465 (W): HA 4.427 4.427 4.459 -0.032 RESID 465 (W): C 176.051 176.051 175.622 0.429 RESID 465 (W): CA 60.763 60.763 60.273 0.490 RESID 465 (W): CB 31.126 31.126 29.594 1.532 RESID 465 (W): H 9.809 9.809 9.303 0.506 RESID 466 (V): N 118.233 118.233 118.806 -0.573 RESID 466 (V): HA 3.624 3.624 3.728 -0.104 RESID 466 (V): C 178.943 178.943 176.474 2.469 RESID 466 (V): CA 65.602 65.602 64.031 1.571 RESID 466 (V): CB 33.172 33.172 31.473 1.699 RESID 466 (V): H 8.627 8.627 8.129 0.498 RESID 467 (C): HA 3.431 3.431 4.863 -1.432 RESID 467 (C): CA 56.999 56.999 56.993 0.006 RESID 467 (C): CB 31.870 31.870 29.450 2.421 RESID 467 (C): H 7.820 7.820 8.043 -0.223 RESID 468 (Q): HA 4.036 4.036 4.680 -0.644 RESID 468 (Q): CA 58.051 58.051 55.346 2.705 RESID 468 (Q): CB 26.476 26.476 28.241 -1.765 RESID 469 (T): HA 4.685 4.685 4.535 0.150 RESID 469 (T): C 173.351 173.351 173.044 0.307 RESID 469 (T): CA 59.176 59.176 61.375 -2.199 RESID 469 (T): CB 71.775 71.775 69.948 1.827 RESID 470 (E): N 120.940 120.940 122.755 -1.815 RESID 470 (E): HA 4.293 4.293 4.860 -0.567 RESID 470 (E): C 175.539 175.539 175.714 -0.175 RESID 470 (E): CA 57.015 57.015 55.584 1.431 RESID 470 (E): CB 29.965 29.965 31.349 -1.384 RESID 470 (E): H 8.912 8.912 8.755 0.157 RESID 471 (W): N 126.998 126.998 131.002 -4.004 RESID 471 (W): HA 4.293 4.293 4.443 -0.150 RESID 471 (W): C 175.408 175.408 175.478 -0.070 RESID 471 (W): CA 58.220 58.220 58.975 -0.755 RESID 471 (W): CB 29.500 29.500 29.005 0.496 RESID 471 (W): H 8.350 8.350 8.230 0.120 RESID 472 (T): N 117.480 117.480 114.360 3.120 RESID 472 (T): HA 4.444 4.444 4.532 -0.088 RESID 472 (T): CA 58.930 58.930 59.670 -0.740 RESID 472 (T): H 8.069 8.069 7.423 0.646 RESID 473 (R): HA 3.773 3.773 3.885 -0.112 RESID 473 (R): C 178.053 178.053 177.349 0.704 RESID 473 (R): CA 58.088 58.088 59.067 -0.979 RESID 473 (R): CB 29.426 29.426 29.868 -0.442 RESID 474 (D): N 119.900 119.900 118.765 1.135 RESID 474 (D): HA 4.215 4.215 4.475 -0.260 RESID 474 (D): C 178.197 178.197 176.752 1.445 RESID 474 (D): CA 56.802 56.802 56.389 0.413 RESID 474 (D): CB 40.182 40.182 40.768 -0.586 RESID 474 (D): H 7.718 7.718 8.040 -0.322 RESID 475 (C): N 121.000 121.000 118.069 2.931 RESID 475 (C): HA 3.367 3.367 4.795 -1.428 RESID 475 (C): CA 64.533 64.533 57.054 7.479 RESID 475 (C): CB 29.092 29.092 26.406 2.686 RESID 475 (C): H 6.953 6.953 7.760 -0.807 RESID 476 (M): HA 4.021 4.021 3.600 0.421 RESID 476 (M): CA 58.010 58.010 57.784 0.226 RESID 476 (M): CB 32.550 32.550 32.425 0.125 RESID 477 (G): N 111.938 111.938 102.572 9.366 RESID 477 (G): C 174.406 174.406 174.211 0.195 RESID 477 (G): CA 45.616 45.616 44.469 1.147 RESID 477 (G): H 9.155 9.155 8.244 0.911 RESID 478 (A): N 121.900 121.900 123.306 -1.406 RESID 478 (A): HA 4.291 4.291 4.175 0.116 RESID 478 (A): C 178.196 178.196 177.964 0.232 RESID 478 (A): CA 53.440 53.440 54.492 -1.052 RESID 478 (A): CB 20.390 20.390 18.759 1.631 RESID 478 (A): H 7.347 7.347 8.292 -0.945 RESID 479 (H): N 115.200 115.200 109.379 5.821 RESID 479 (H): HA 4.903 4.903 4.674 0.229 RESID 479 (H): C 173.325 173.325 174.954 -1.629 RESID 479 (H): CA 54.526 54.526 55.045 -0.519 RESID 479 (H): CB 27.600 27.600 29.666 -2.066 RESID 479 (H): H 8.297 8.297 7.941 0.356 RESID 480 (W): N 121.780 121.780 123.469 -1.689 RESID 480 (W): HA 4.295 4.295 4.088 0.207 RESID 480 (W): C 175.568 175.568 175.003 0.565 RESID 480 (W): CA 58.358 58.358 58.584 -0.226 RESID 480 (W): CB 29.550 29.550 27.866 1.684 RESID 480 (W): H 8.081 8.081 7.635 0.446 RESID 481 (F): HA 4.845 4.845 4.414 0.431 RESID 481 (F): C 175.126 175.126 173.895 1.231 RESID 481 (F): CA 56.471 56.471 57.715 -1.244 RESID 481 (F): CB 41.006 41.006 41.345 -0.339 N HA C CA CB H RESID 344 (Y): -6.383 -0.052 2.184 0.126 -0.703 -0.445 RESID 345 (V): -7.086 -0.490 2.004 1.860 -0.773 -0.181 RESID 346 (L): 1.951 -0.515 2.469 0.957 -1.213 -0.028 RESID 347 (Q): -1.429 -0.262 1.386 0.735 -0.436 -0.004 RESID 348 (A): -2.279 -0.122 -0.086 0.467 -0.002 -0.538 RESID 349 (G): -0.022 ----- -0.152 0.273 ----- -0.008 RESID 350 (G): 0.536 ----- 0.055 0.874 ----- 0.190 RESID 351 (V): 0.218 -0.026 -0.736 -0.056 0.959 0.385 RESID 352 (L): 2.747 0.141 1.334 -0.456 -2.270 -0.343 RESID 353 (C): 4.118 0.303 2.370 0.589 4.455 0.376 RESID 354 (P): ----- 0.320 1.633 -0.240 1.444 ----- RESID 355 (Q): 5.957 -0.159 0.172 2.374 -0.762 1.660 RESID 357 (G): ----- ----- -1.797 0.283 ----- ----- RESID 358 (C): 5.573 -0.093 2.664 2.044 -0.422 0.137 RESID 359 (G): -3.394 ----- -0.678 0.631 ----- -0.823 RESID 360 (M): 1.933 -0.049 -1.178 0.547 0.226 0.182 RESID 361 (G): 1.619 ----- 0.342 1.476 ----- 0.522 RESID 362 (L): 0.511 -0.159 0.349 1.002 1.952 0.069 RESID 363 (L): -3.345 0.094 0.247 0.206 0.039 -0.121 RESID 364 (V): -6.637 0.257 0.242 -1.618 1.583 -0.106 RESID 365 (E): -2.261 -0.083 -0.384 1.398 -0.167 0.520 RESID 366 (P): ----- 0.001 0.257 -0.389 -0.042 ----- RESID 367 (D): -0.741 0.011 -0.923 -0.047 -1.012 0.072 RESID 368 (C): -1.678 0.261 -0.781 -1.192 0.103 -0.230 RESID 369 (R): ----- -0.181 -0.650 1.769 1.067 ----- RESID 370 (K): 0.215 -0.252 -0.194 1.357 0.250 -0.104 RESID 371 (V): 0.106 0.134 -1.513 -1.264 1.041 0.061 RESID 372 (T): -1.733 0.205 0.479 -0.822 -1.337 -0.053 RESID 373 (C): 5.505 0.188 1.319 -0.191 2.608 0.258 RESID 374 (Q): 1.491 -0.405 0.297 1.205 1.049 -0.577 RESID 375 (N): -0.522 0.016 -1.478 -0.449 -0.127 0.612 RESID 376 (G): 0.951 ----- 0.051 0.735 ----- -1.148 RESID 377 (C): 14.181 -0.268 3.143 2.544 2.693 1.723 RESID 378 (G): 4.267 ----- 0.770 0.223 ----- 0.644 RESID 379 (Y): 1.010 -0.229 -0.240 1.455 -1.705 0.748 RESID 380 (V): -2.982 0.237 0.820 -1.434 1.015 -0.902 RESID 381 (F): -0.452 -0.040 -1.333 0.006 0.787 1.630 RESID 382 (C): -0.233 0.346 1.334 -0.628 2.927 -0.116 RESID 383 (R): 9.681 -0.367 -1.725 0.689 0.385 0.915 RESID 384 (N): 1.018 -0.122 0.559 1.563 -1.274 0.972 RESID 385 (C): 1.512 0.222 1.727 1.675 2.458 -0.218 RESID 386 (L): 0.704 -0.387 -1.154 2.931 -2.436 0.109 RESID 387 (Q): -2.019 0.347 -1.574 -1.660 1.567 0.281 RESID 388 (G): -1.923 ----- -0.243 0.802 ----- 0.272 RESID 389 (Y): 5.179 -0.450 -0.989 3.718 -0.425 -0.267 RESID 390 (H): -3.554 0.010 0.351 -2.857 0.806 -2.183 RESID 391 (I): -3.266 0.001 2.223 -0.014 0.535 0.016 RESID 392 (G): -2.111 ----- 0.495 0.845 ----- 0.385 RESID 393 (E): 0.076 -0.241 1.982 1.261 -1.195 0.153 RESID 394 (C): 4.007 -1.060 1.225 1.445 2.948 -0.037 RESID 395 (L): 3.851 -0.408 0.896 0.305 -0.179 0.443 RESID 396 (P): ----- -0.377 1.497 -0.161 -0.288 ----- RESID 397 (E): 1.805 -0.212 2.133 1.108 -1.502 0.168 RESID 398 (G): -1.928 ----- 1.652 -0.479 ----- -0.038 RESID 399 (T): -2.551 -0.018 0.838 -0.358 -0.043 -0.339 RESID 400 (G): -3.192 ----- 0.980 0.184 ----- -0.120 RESID 401 (A): -2.173 -0.400 1.742 1.184 -1.000 -0.066 RESID 402 (S): 0.283 0.209 1.292 -0.118 0.464 -0.107 RESID 403 (A): -1.319 -0.150 1.849 0.312 -1.154 0.171 RESID 404 (T): -2.938 ----- 1.103 0.042 -0.081 0.114 RESID 405 (N): -0.591 ----- ----- ----- ----- -0.057 RESID 407 (C): ----- 0.006 1.164 -0.922 -0.776 ----- RESID 408 (E): -2.737 ----- 1.514 0.516 -1.245 0.005 RESID 409 (Y): -1.409 -0.307 1.002 -0.526 -0.921 -0.570 RESID 410 (T): -4.332 -0.157 1.407 0.438 -0.167 0.367 RESID 411 (V): 2.709 -0.493 1.118 0.695 -2.349 -0.452 RESID 412 (D): 1.142 -0.238 ----- -1.774 -1.553 -0.455 RESID 413 (P): ----- -0.379 1.810 1.324 -0.634 ----- RESID 414 (N): 1.678 -0.496 1.463 1.756 -2.062 -0.004 RESID 415 (R): 0.621 -0.451 1.436 1.266 -2.010 -0.800 RESID 416 (A): 0.744 ----- 1.689 0.963 -1.080 -0.387 RESID 417 (A): -3.113 -0.362 2.519 0.683 -1.185 -0.483 RESID 418 (E): -1.113 -0.970 0.965 1.388 -1.909 -1.034 RESID 419 (A): -0.354 -0.312 1.297 0.065 -0.922 -0.459 RESID 420 (R): -5.763 -0.170 0.070 -0.049 0.159 -0.333 RESID 421 (W): -3.415 -0.243 0.973 1.867 -0.655 -0.070 RESID 422 (D): -0.604 0.005 0.020 -0.255 -2.365 -0.290 RESID 423 (E): -0.825 -0.367 0.992 1.143 1.286 -0.537 RESID 424 (A): -2.268 -0.075 1.599 0.752 1.230 0.076 RESID 425 (S): -3.175 -0.007 1.168 0.113 0.084 0.099 RESID 426 (N): -3.239 -0.294 0.680 -0.031 -0.685 -0.079 RESID 427 (V): -3.309 -0.139 0.260 0.456 0.033 -0.346 RESID 428 (T): -3.286 -0.230 -0.024 0.916 0.010 0.052 RESID 429 (I): 3.690 -0.344 1.080 0.799 -0.571 0.068 RESID 430 (K): 5.357 -0.007 -0.423 0.300 -0.135 0.128 RESID 431 (V): -1.862 0.176 ----- -0.453 2.565 -0.228 RESID 432 (S): ----- -0.183 -0.766 0.625 -0.057 ----- RESID 433 (T): 1.324 0.696 -0.432 -0.310 1.512 0.421 RESID 434 (K): -1.884 -0.152 -1.248 1.173 4.039 -0.113 RESID 435 (P): ----- -0.345 -1.217 -1.278 -0.813 ----- RESID 436 (C): 0.918 -0.796 1.819 -0.120 3.989 -0.611 RESID 437 (P): ----- -0.322 -2.825 0.153 1.131 ----- RESID 438 (K): 0.749 -0.238 0.703 0.173 -0.485 0.673 RESID 439 (C): 3.003 -0.065 1.992 2.212 2.720 0.711 RESID 440 (R): 0.468 -0.162 -0.600 0.179 -1.333 -0.077 RESID 441 (T): 11.453 -0.191 0.334 3.887 -0.767 1.116 RESID 442 (P): ----- -0.493 0.084 1.440 0.763 ----- RESID 443 (T): 0.811 -0.002 -1.960 0.993 0.520 0.099 RESID 444 (E): -1.109 0.624 -1.400 -2.457 1.304 -0.247 RESID 445 (R): 0.526 -1.096 -0.497 0.749 -1.189 -0.267 RESID 446 (D): 6.280 -0.134 -0.877 -0.448 -0.834 -0.121 RESID 447 (G): 2.896 ----- -0.822 -0.517 ----- -0.350 RESID 448 (G): 2.693 ----- 1.218 0.820 ----- 0.391 RESID 449 (C): 1.648 -0.324 0.989 2.031 -1.688 0.368 RESID 450 (M): 1.264 0.706 -0.896 0.167 2.050 0.764 RESID 451 (H): -0.854 -1.019 -1.763 -2.751 -0.823 0.275 RESID 452 (M): 0.560 -0.167 2.038 -0.398 -4.075 1.128 RESID 453 (V): 5.076 0.308 0.853 2.112 -1.360 0.175 RESID 454 (C): 5.167 -0.161 2.692 2.806 4.343 0.075 RESID 455 (T): -5.037 -0.229 1.577 -0.056 1.306 -0.046 RESID 456 (R): 0.839 -0.344 2.456 2.479 -3.585 1.033 RESID 457 (A): 4.843 -0.126 1.224 0.972 0.024 0.160 RESID 458 (G): 1.135 ----- -1.198 0.490 ----- 0.381 RESID 459 (C): 2.146 -0.246 0.689 0.633 1.548 -0.124 RESID 460 (G): -6.476 ----- -0.049 0.542 ----- -0.633 RESID 461 (F): 4.370 -0.077 0.534 3.272 0.133 1.160 RESID 462 (E): -2.468 1.452 1.095 -1.299 0.910 -0.559 RESID 463 (W): 1.903 0.303 -1.643 -1.148 0.598 1.094 RESID 464 (C): 1.286 0.460 0.736 -2.100 4.355 -0.268 RESID 465 (W): 4.670 -0.032 0.429 0.490 1.532 0.506 RESID 466 (V): -0.573 -0.104 2.469 1.571 1.699 0.498 RESID 467 (C): ----- -1.432 ----- 0.006 2.421 -0.223 RESID 468 (Q): ----- -0.644 ----- 2.705 -1.765 ----- RESID 469 (T): ----- 0.150 0.307 -2.199 1.827 ----- RESID 470 (E): -1.815 -0.567 -0.175 1.431 -1.384 0.157 RESID 471 (W): -4.004 -0.150 -0.070 -0.755 0.496 0.120 RESID 472 (T): 3.120 -0.088 ----- -0.740 ----- 0.646 RESID 473 (R): ----- -0.112 0.704 -0.979 -0.442 ----- RESID 474 (D): 1.135 -0.260 1.445 0.413 -0.586 -0.322 RESID 475 (C): 2.931 -1.428 ----- 7.479 2.686 -0.807 RESID 476 (M): ----- 0.421 ----- 0.226 0.125 ----- RESID 477 (G): 9.366 ----- 0.195 1.147 ----- 0.911 RESID 478 (A): -1.406 0.116 0.232 -1.052 1.631 -0.945 RESID 479 (H): 5.821 0.229 -1.629 -0.519 -2.066 0.356 RESID 480 (W): -1.689 0.207 0.565 -0.226 1.684 0.446 RESID 481 (F): ----- 0.431 1.231 -1.244 -0.339 ----- DATA CS_STAT_INFO N RMS: 3.609 ppm Count: 120 Average Difference: -0.364 +/- 3.605 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 146 Average Difference: 0.117 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.305 ppm Count: 129 Average Difference: -0.499 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 1.439 ppm Count: 136 Average Difference: -0.468 +/- 1.366 ppm DATA CS_STAT_INFO CB RMS: 1.634 ppm Count: 119 Average Difference: -0.159 +/- 1.633 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 121 Average Difference: -0.053 +/- 0.573 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 120.677 0.368 RESID 343 (E): HA 4.165 4.165 4.337 -0.172 RESID 343 (E): C 176.529 176.529 175.716 0.813 RESID 343 (E): CA 57.162 57.162 56.152 1.010 RESID 343 (E): CB 30.204 30.204 29.228 0.976 RESID 343 (E): H 8.293 8.293 8.162 0.131 RESID 344 (Y): N 121.000 121.000 122.709 -1.709 RESID 344 (Y): HA 4.538 4.538 4.678 -0.140 RESID 344 (Y): C 175.897 175.897 176.482 -0.585 RESID 344 (Y): CA 58.179 58.179 57.125 1.054 RESID 344 (Y): CB 38.600 38.600 39.655 -1.055 RESID 344 (Y): H 8.040 8.040 8.296 -0.256 RESID 345 (V): N 121.900 121.900 120.277 1.623 RESID 345 (V): HA 3.939 3.939 4.054 -0.115 RESID 345 (V): C 176.143 176.143 176.393 -0.250 RESID 345 (V): CA 62.867 62.867 64.070 -1.203 RESID 345 (V): CB 32.799 32.799 31.608 1.191 RESID 345 (V): H 7.856 7.856 8.421 -0.565 RESID 346 (L): N 124.950 124.950 119.169 5.781 RESID 346 (L): HA 4.243 4.243 4.731 -0.488 RESID 346 (L): C 177.747 177.747 175.676 2.071 RESID 346 (L): CA 55.500 55.500 54.534 0.966 RESID 346 (L): CB 42.252 42.252 42.886 -0.634 RESID 346 (L): H 8.127 8.127 7.577 0.550 RESID 347 (Q): N 121.452 121.452 119.582 1.870 RESID 347 (Q): HA 4.286 4.286 4.475 -0.189 RESID 347 (Q): C 175.833 175.833 175.143 0.690 RESID 347 (Q): CA 55.988 55.988 55.516 0.472 RESID 347 (Q): CB 29.375 29.375 31.766 -2.391 RESID 347 (Q): H 8.270 8.270 8.388 -0.118 RESID 348 (A): N 124.466 124.466 128.955 -4.489 RESID 348 (A): HA 4.321 4.321 4.420 -0.099 RESID 348 (A): C 177.929 177.929 177.307 0.622 RESID 348 (A): CA 52.703 52.703 52.313 0.390 RESID 348 (A): CB 19.002 19.002 17.886 1.116 RESID 348 (A): H 8.227 8.227 8.865 -0.638 RESID 349 (G): N 108.193 108.193 109.096 -0.903 RESID 349 (G): C 174.269 174.269 173.377 0.892 RESID 349 (G): CA 45.227 45.227 45.021 0.206 RESID 349 (G): H 8.298 8.298 8.009 0.289 RESID 350 (G): N 108.073 108.073 107.743 0.330 RESID 350 (G): C 172.979 172.979 172.960 0.019 RESID 350 (G): CA 44.935 44.935 44.979 -0.044 RESID 350 (G): H 8.156 8.156 7.511 0.645 RESID 351 (V): N 119.058 119.058 121.756 -2.698 RESID 351 (V): HA 4.416 4.416 4.508 -0.092 RESID 351 (V): C 173.412 173.412 174.192 -0.780 RESID 351 (V): CA 60.663 60.663 60.552 0.111 RESID 351 (V): CB 34.866 34.866 35.574 -0.708 RESID 351 (V): H 8.541 8.541 9.094 -0.553 RESID 352 (L): N 125.800 125.800 124.195 1.605 RESID 352 (L): HA 4.765 4.765 4.779 -0.014 RESID 352 (L): C 176.218 176.218 175.084 1.134 RESID 352 (L): CA 53.341 53.341 52.824 0.517 RESID 352 (L): CB 42.706 42.706 44.160 -1.454 RESID 352 (L): H 8.151 8.151 8.486 -0.335 RESID 353 (C): N 126.825 126.825 122.700 4.125 RESID 353 (C): HA 4.107 4.107 3.691 0.416 RESID 353 (C): C 176.655 176.655 174.480 2.175 RESID 353 (C): CA 57.731 57.731 57.348 0.383 RESID 353 (C): CB 31.865 31.865 28.096 3.769 RESID 353 (C): H 8.794 8.794 8.539 0.255 RESID 354 (P): HA 4.420 4.420 4.177 0.243 RESID 354 (P): C 177.512 177.512 176.168 1.344 RESID 354 (P): CA 62.992 62.992 63.681 -0.689 RESID 354 (P): CB 32.567 32.567 31.618 0.949 RESID 355 (Q): N 126.800 126.800 119.061 7.739 RESID 355 (Q): HA 4.275 4.275 4.458 -0.183 RESID 355 (Q): C 175.516 175.516 173.965 1.551 RESID 355 (Q): CA 54.793 54.793 53.456 1.337 RESID 355 (Q): CB 28.547 28.547 28.139 0.408 RESID 355 (Q): H 9.033 9.033 7.388 1.645 RESID 357 (G): C 173.229 173.229 174.555 -1.326 RESID 357 (G): CA 45.254 45.254 44.822 0.432 RESID 358 (C): N 123.500 123.500 119.850 3.650 RESID 358 (C): HA 4.533 4.533 4.511 0.022 RESID 358 (C): C 176.157 176.157 175.715 0.442 RESID 358 (C): CA 60.268 60.268 60.553 -0.284 RESID 358 (C): CB 29.375 29.375 28.534 0.841 RESID 358 (C): H 7.720 7.720 7.931 -0.211 RESID 359 (G): N 104.400 104.400 108.581 -4.181 RESID 359 (G): C 174.080 174.080 175.113 -1.033 RESID 359 (G): CA 46.064 46.064 46.765 -0.701 RESID 359 (G): H 7.756 7.756 8.403 -0.647 RESID 360 (M): N 121.300 121.300 118.993 2.307 RESID 360 (M): HA 4.343 4.343 4.332 0.011 RESID 360 (M): C 175.641 175.641 177.143 -1.502 RESID 360 (M): CA 55.923 55.923 57.247 -1.324 RESID 360 (M): CB 33.091 33.091 33.589 -0.498 RESID 360 (M): H 8.229 8.229 7.959 0.270 RESID 361 (G): N 109.000 109.000 105.158 3.842 RESID 361 (G): C 173.774 173.774 173.124 0.650 RESID 361 (G): CA 45.838 45.838 44.556 1.282 RESID 361 (G): H 8.347 8.347 7.782 0.565 RESID 362 (L): N 126.725 126.725 126.453 0.272 RESID 362 (L): HA 4.675 4.675 4.801 -0.126 RESID 362 (L): C 175.865 175.865 175.983 -0.118 RESID 362 (L): CA 54.190 54.190 52.827 1.363 RESID 362 (L): CB 44.050 44.050 43.680 0.370 RESID 362 (L): H 8.935 8.935 9.078 -0.142 RESID 363 (L): N 123.742 123.742 127.075 -3.333 RESID 363 (L): HA 4.677 4.677 4.397 0.280 RESID 363 (L): C 176.162 176.162 176.433 -0.271 RESID 363 (L): CA 54.342 54.342 54.518 -0.176 RESID 363 (L): CB 42.210 42.210 42.260 -0.050 RESID 363 (L): H 8.481 8.481 8.813 -0.332 RESID 364 (V): N 120.980 120.980 128.681 -7.701 RESID 364 (V): HA 4.397 4.397 3.999 0.398 RESID 364 (V): C 175.592 175.592 175.328 0.264 RESID 364 (V): CA 60.460 60.460 62.470 -2.010 RESID 364 (V): CB 34.125 34.125 31.609 2.516 RESID 364 (V): H 8.155 8.155 8.654 -0.499 RESID 365 (E): N 126.950 126.950 128.760 -1.810 RESID 365 (E): HA 4.610 4.610 4.579 0.031 RESID 365 (E): C 175.427 175.427 175.262 0.165 RESID 365 (E): CA 54.551 54.551 53.539 1.012 RESID 365 (E): CB 29.780 29.780 30.144 -0.364 RESID 365 (E): H 8.900 8.900 7.868 1.032 RESID 366 (P): HA 4.262 4.262 4.236 0.026 RESID 366 (P): C 177.013 177.013 178.506 -1.493 RESID 366 (P): CA 64.463 64.463 65.628 -1.165 RESID 366 (P): CB 32.048 32.048 32.064 -0.016 RESID 367 (D): N 115.459 115.459 115.932 -0.473 RESID 367 (D): HA 4.495 4.495 4.531 -0.036 RESID 367 (D): C 175.123 175.123 175.687 -0.564 RESID 367 (D): CA 54.503 54.503 54.639 -0.136 RESID 367 (D): CB 40.123 40.123 40.939 -0.816 RESID 367 (D): H 8.439 8.439 8.786 -0.347 RESID 368 (C): N 118.700 118.700 119.385 -0.685 RESID 368 (C): HA 4.570 4.570 4.323 0.247 RESID 368 (C): C 173.806 173.806 174.962 -1.156 RESID 368 (C): CA 58.581 58.581 60.031 -1.450 RESID 368 (C): CB 28.450 28.450 28.771 -0.321 RESID 368 (C): H 7.515 7.515 7.316 0.199 RESID 369 (R): HA 4.265 4.265 4.493 -0.228 RESID 369 (R): C 174.908 174.908 175.466 -0.558 RESID 369 (R): CA 57.669 57.669 54.995 2.674 RESID 369 (R): CB 32.274 32.274 31.228 1.046 RESID 370 (K): N 121.022 121.022 121.018 0.004 RESID 370 (K): HA 4.170 4.170 4.601 -0.431 RESID 370 (K): C 174.868 174.868 174.644 0.224 RESID 370 (K): CA 56.554 56.554 55.544 1.010 RESID 370 (K): CB 33.140 33.140 33.378 -0.238 RESID 370 (K): H 7.740 7.740 7.625 0.115 RESID 371 (V): N 128.362 128.362 123.311 5.051 RESID 371 (V): HA 4.133 4.133 4.484 -0.351 RESID 371 (V): C 173.402 173.402 174.327 -0.925 RESID 371 (V): CA 60.777 60.777 60.681 0.096 RESID 371 (V): CB 33.000 33.000 33.456 -0.456 RESID 371 (V): H 8.647 8.647 8.398 0.249 RESID 372 (T): N 119.667 119.667 117.275 2.392 RESID 372 (T): HA 5.032 5.032 4.822 0.210 RESID 372 (T): C 174.339 174.339 173.855 0.484 RESID 372 (T): CA 60.881 60.881 61.780 -0.899 RESID 372 (T): CB 70.471 70.471 71.528 -1.056 RESID 372 (T): H 8.087 8.087 7.835 0.252 RESID 373 (C): N 132.554 132.554 126.815 5.739 RESID 373 (C): HA 4.802 4.802 4.577 0.225 RESID 373 (C): C 176.791 176.791 175.631 1.160 RESID 373 (C): CA 58.504 58.504 59.274 -0.770 RESID 373 (C): CB 28.311 28.311 24.990 3.321 RESID 373 (C): H 9.322 9.322 9.044 0.278 RESID 374 (Q): N 125.890 125.890 123.666 2.224 RESID 374 (Q): HA 4.000 4.000 4.287 -0.287 RESID 374 (Q): C 176.827 176.827 176.707 0.120 RESID 374 (Q): CA 58.300 58.300 57.605 0.695 RESID 374 (Q): CB 29.664 29.664 28.937 0.727 RESID 374 (Q): H 7.856 7.856 8.528 -0.672 RESID 375 (N): N 115.342 115.342 116.696 -1.354 RESID 375 (N): HA 4.887 4.887 4.736 0.151 RESID 375 (N): C 174.049 174.049 175.279 -1.230 RESID 375 (N): CA 53.047 53.047 54.171 -1.124 RESID 375 (N): CB 38.916 38.916 38.703 0.213 RESID 375 (N): H 8.913 8.913 8.499 0.414 RESID 376 (G): N 109.098 109.098 107.508 1.590 RESID 376 (G): C 174.110 174.110 174.333 -0.223 RESID 376 (G): CA 46.386 46.386 45.279 1.107 RESID 376 (G): H 7.162 7.162 7.593 -0.431 RESID 377 (C): N 132.546 132.546 120.195 12.351 RESID 377 (C): HA 4.764 4.764 4.890 -0.126 RESID 377 (C): C 177.355 177.355 174.465 2.890 RESID 377 (C): CA 59.988 59.988 57.572 2.416 RESID 377 (C): CB 32.365 32.365 29.159 3.206 RESID 377 (C): H 9.800 9.800 7.888 1.912 RESID 378 (G): N 113.851 113.851 107.833 6.018 RESID 378 (G): C 173.404 173.404 172.413 0.991 RESID 378 (G): CA 45.863 45.863 45.546 0.317 RESID 378 (G): H 8.820 8.820 8.186 0.634 RESID 379 (Y): N 125.532 125.532 123.943 1.589 RESID 379 (Y): HA 4.478 4.478 4.824 -0.346 RESID 379 (Y): C 173.661 173.661 173.691 -0.030 RESID 379 (Y): CA 59.180 59.180 57.677 1.503 RESID 379 (Y): CB 40.108 40.108 42.018 -1.910 RESID 379 (Y): H 9.054 9.054 8.166 0.888 RESID 380 (V): N 124.461 124.461 125.727 -1.266 RESID 380 (V): HA 4.818 4.818 4.333 0.485 RESID 380 (V): C 175.876 175.876 174.253 1.623 RESID 380 (V): CA 60.797 60.797 61.426 -0.629 RESID 380 (V): CB 32.610 32.610 32.104 0.506 RESID 380 (V): H 7.238 7.238 7.741 -0.503 RESID 381 (F): N 124.588 124.588 123.578 1.010 RESID 381 (F): HA 5.273 5.273 4.858 0.415 RESID 381 (F): C 173.242 173.242 174.410 -1.168 RESID 381 (F): CA 55.210 55.210 55.133 0.077 RESID 381 (F): CB 42.090 42.090 39.835 2.255 RESID 381 (F): H 9.424 9.424 7.604 1.820 RESID 382 (C): N 120.221 120.221 120.812 -0.591 RESID 382 (C): HA 4.902 4.902 4.639 0.263 RESID 382 (C): C 177.165 177.165 175.759 1.406 RESID 382 (C): CA 57.691 57.691 58.416 -0.725 RESID 382 (C): CB 32.475 32.475 29.707 2.768 RESID 382 (C): H 8.673 8.673 8.715 -0.042 RESID 383 (R): N 129.347 129.347 122.002 7.345 RESID 383 (R): HA 4.021 4.021 4.349 -0.328 RESID 383 (R): C 175.012 175.012 176.111 -1.099 RESID 383 (R): CA 58.686 58.686 57.959 0.727 RESID 383 (R): CB 30.900 30.900 30.207 0.693 RESID 383 (R): H 9.534 9.534 8.600 0.934 RESID 384 (N): N 117.772 117.772 117.144 0.628 RESID 384 (N): HA 4.708 4.708 4.799 -0.091 RESID 384 (N): C 175.656 175.656 174.592 1.064 RESID 384 (N): CA 55.778 55.778 54.343 1.435 RESID 384 (N): CB 39.475 39.475 41.026 -1.551 RESID 384 (N): H 8.840 8.840 8.048 0.792 RESID 385 (C): N 115.876 115.876 114.155 1.721 RESID 385 (C): HA 5.028 5.028 4.815 0.213 RESID 385 (C): C 175.703 175.703 173.927 1.776 RESID 385 (C): CA 58.112 58.112 56.441 1.671 RESID 385 (C): CB 32.359 32.359 30.053 2.306 RESID 385 (C): H 7.868 7.868 7.989 -0.121 RESID 386 (L): N 120.082 120.082 119.622 0.460 RESID 386 (L): HA 4.313 4.313 4.723 -0.410 RESID 386 (L): C 175.722 175.722 177.210 -1.488 RESID 386 (L): CA 57.009 57.009 53.924 3.085 RESID 386 (L): CB 38.412 38.412 41.371 -2.959 RESID 386 (L): H 8.514 8.514 8.412 0.102 RESID 387 (Q): N 117.579 117.579 119.625 -2.046 RESID 387 (Q): HA 4.776 4.776 4.335 0.441 RESID 387 (Q): C 175.299 175.299 177.023 -1.724 RESID 387 (Q): CA 54.017 54.017 55.702 -1.685 RESID 387 (Q): CB 30.307 30.307 28.495 1.812 RESID 387 (Q): H 8.248 8.248 7.881 0.367 RESID 388 (G): N 106.107 106.107 108.032 -1.925 RESID 388 (G): C 173.693 173.693 173.892 -0.199 RESID 388 (G): CA 46.180 46.180 45.222 0.958 RESID 388 (G): H 8.695 8.695 8.346 0.349 RESID 389 (Y): N 122.514 122.514 117.221 5.293 RESID 389 (Y): HA 3.658 3.658 4.165 -0.507 RESID 389 (Y): C 172.860 172.860 174.077 -1.217 RESID 389 (Y): CA 62.987 62.987 58.975 4.012 RESID 389 (Y): CB 38.052 38.052 38.250 -0.198 RESID 389 (Y): H 7.923 7.923 8.246 -0.323 RESID 390 (H): N 120.080 120.080 123.834 -3.754 RESID 390 (H): HA 4.708 4.708 4.714 -0.006 RESID 390 (H): C 173.235 173.235 173.045 0.190 RESID 390 (H): CA 51.431 51.431 54.194 -2.763 RESID 390 (H): CB 31.900 31.900 30.834 1.066 RESID 390 (H): H 5.291 5.291 7.416 -2.125 RESID 391 (I): N 117.810 117.810 120.485 -2.675 RESID 391 (I): HA 4.116 4.116 4.142 -0.026 RESID 391 (I): C 178.208 178.208 176.427 1.781 RESID 391 (I): CA 60.877 60.877 61.357 -0.480 RESID 391 (I): CB 39.034 39.034 38.536 0.498 RESID 391 (I): H 8.418 8.418 8.329 0.089 RESID 392 (G): N 112.387 112.387 112.694 -0.307 RESID 392 (G): C 173.565 173.565 172.890 0.675 RESID 392 (G): CA 45.258 45.258 44.327 0.931 RESID 392 (G): H 8.654 8.654 8.352 0.302 RESID 393 (E): N 119.098 119.098 119.649 -0.551 RESID 393 (E): HA 4.289 4.289 4.662 -0.373 RESID 393 (E): C 176.899 176.899 175.257 1.642 RESID 393 (E): CA 56.433 56.433 55.157 1.276 RESID 393 (E): CB 30.470 30.470 30.923 -0.453 RESID 393 (E): H 8.391 8.391 8.332 0.058 RESID 394 (C): N 122.845 122.845 120.745 2.100 RESID 394 (C): HA 3.766 3.766 4.753 -0.987 RESID 394 (C): C 175.461 175.461 173.695 1.766 RESID 394 (C): CA 59.835 59.835 59.296 0.539 RESID 394 (C): CB 30.761 30.761 28.835 1.926 RESID 394 (C): H 8.474 8.474 8.770 -0.296 RESID 395 (L): N 124.403 124.403 120.965 3.438 RESID 395 (L): HA 4.504 4.504 4.690 -0.186 RESID 395 (L): C 175.259 175.259 174.847 0.412 RESID 395 (L): CA 52.835 52.835 53.245 -0.410 RESID 395 (L): CB 41.436 41.436 43.820 -2.384 RESID 395 (L): H 8.418 8.418 8.194 0.224 RESID 396 (P): HA 4.370 4.370 4.415 -0.045 RESID 396 (P): C 177.006 177.006 176.828 0.178 RESID 396 (P): CA 63.096 63.096 63.233 -0.137 RESID 396 (P): CB 32.072 32.072 32.277 -0.205 RESID 397 (E): N 121.574 121.574 117.660 3.914 RESID 397 (E): HA 4.225 4.225 4.172 0.053 RESID 397 (E): C 177.202 177.202 175.618 1.584 RESID 397 (E): CA 57.034 57.034 56.585 0.449 RESID 397 (E): CB 30.263 30.263 28.889 1.374 RESID 397 (E): H 8.568 8.568 8.527 0.041 RESID 398 (G): N 110.495 110.495 105.816 4.679 RESID 398 (G): C 174.579 174.579 173.582 0.997 RESID 398 (G): CA 45.462 45.462 45.031 0.431 RESID 398 (G): H 8.515 8.515 7.762 0.753 RESID 399 (T): N 113.234 113.234 116.969 -3.735 RESID 399 (T): HA 4.398 4.398 4.561 -0.163 RESID 399 (T): C 175.333 175.333 176.189 -0.856 RESID 399 (T): CA 62.233 62.233 60.452 1.781 RESID 399 (T): CB 69.833 69.833 69.296 0.537 RESID 399 (T): H 8.090 8.090 8.982 -0.892 RESID 400 (G): N 111.479 111.479 111.631 -0.152 RESID 400 (G): C 174.048 174.048 173.878 0.170 RESID 400 (G): CA 45.439 45.439 45.115 0.324 RESID 400 (G): H 8.524 8.524 8.478 0.046 RESID 401 (A): N 123.919 123.919 127.508 -3.589 RESID 401 (A): HA 4.251 4.251 4.359 -0.108 RESID 401 (A): C 177.942 177.942 176.598 1.344 RESID 401 (A): CA 52.730 52.730 52.642 0.088 RESID 401 (A): CB 19.142 19.142 18.939 0.203 RESID 401 (A): H 8.179 8.179 7.899 0.280 RESID 402 (S): N 114.904 114.904 117.735 -2.831 RESID 402 (S): HA 4.448 4.448 4.675 -0.227 RESID 402 (S): C 174.426 174.426 173.485 0.941 RESID 402 (S): CA 58.289 58.289 58.444 -0.155 RESID 402 (S): CB 63.772 63.772 64.519 -0.747 RESID 402 (S): H 8.305 8.305 8.645 -0.340 RESID 403 (A): N 125.965 125.965 128.061 -2.096 RESID 403 (A): HA 4.399 4.399 4.724 -0.325 RESID 403 (A): C 177.984 177.984 176.365 1.619 RESID 403 (A): CA 52.655 52.655 51.765 0.890 RESID 403 (A): CB 19.138 19.138 20.141 -1.003 RESID 403 (A): H 8.345 8.345 8.111 0.234 RESID 404 (T): N 112.790 112.790 113.918 -1.128 RESID 404 (T): C 174.420 174.420 173.950 0.470 RESID 404 (T): CA 61.988 61.988 61.844 0.144 RESID 404 (T): CB 69.688 69.688 69.670 0.018 RESID 404 (T): H 8.118 8.118 8.114 0.004 RESID 405 (N): N 121.050 121.050 124.020 -2.970 RESID 405 (N): H 8.396 8.396 8.594 -0.198 RESID 407 (C): HA 4.578 4.578 4.701 -0.123 RESID 407 (C): C 174.489 174.489 173.673 0.816 RESID 407 (C): CA 58.713 58.713 58.929 -0.216 RESID 407 (C): CB 28.102 28.102 27.921 0.181 RESID 408 (E): N 123.021 123.021 124.623 -1.602 RESID 408 (E): C 175.954 175.954 174.700 1.254 RESID 408 (E): CA 56.802 56.802 56.096 0.706 RESID 408 (E): CB 30.328 30.328 31.675 -1.347 RESID 408 (E): H 8.415 8.415 8.524 -0.109 RESID 409 (Y): N 121.015 121.015 123.254 -2.239 RESID 409 (Y): HA 4.654 4.654 4.643 0.011 RESID 409 (Y): C 175.613 175.613 173.686 1.927 RESID 409 (Y): CA 57.669 57.669 58.141 -0.472 RESID 409 (Y): CB 38.825 38.825 40.141 -1.316 RESID 409 (Y): H 8.135 8.135 8.492 -0.357 RESID 410 (T): N 116.975 116.975 121.404 -4.429 RESID 410 (T): HA 4.306 4.306 4.545 -0.239 RESID 410 (T): C 173.846 173.846 173.016 0.830 RESID 410 (T): CA 61.730 61.730 61.668 0.062 RESID 410 (T): CB 69.914 69.914 69.648 0.266 RESID 410 (T): H 8.060 8.060 7.885 0.175 RESID 411 (V): N 122.900 122.900 126.666 -3.766 RESID 411 (V): HA 4.053 4.053 4.175 -0.122 RESID 411 (V): C 175.275 175.275 174.979 0.296 RESID 411 (V): CA 61.853 61.853 61.644 0.209 RESID 411 (V): CB 32.976 32.976 31.946 1.030 RESID 411 (V): H 8.089 8.089 8.340 -0.251 RESID 412 (D): N 125.924 125.924 128.343 -2.419 RESID 412 (D): HA 4.850 4.850 4.838 0.012 RESID 412 (D): CA 51.578 51.578 52.343 -0.765 RESID 412 (D): CB 41.538 41.538 41.732 -0.194 RESID 412 (D): H 8.397 8.397 8.494 -0.097 RESID 413 (P): HA 4.386 4.386 4.447 -0.061 RESID 413 (P): C 177.352 177.352 176.052 1.300 RESID 413 (P): CA 63.910 63.910 62.758 1.152 RESID 413 (P): CB 32.268 32.268 32.661 -0.393 RESID 414 (N): N 117.035 117.035 119.642 -2.607 RESID 414 (N): HA 4.677 4.677 4.683 -0.006 RESID 414 (N): C 175.532 175.532 175.540 -0.008 RESID 414 (N): CA 53.824 53.824 54.028 -0.204 RESID 414 (N): CB 38.728 38.728 38.791 -0.063 RESID 414 (N): H 8.496 8.496 8.426 0.070 RESID 415 (R): N 121.000 121.000 118.586 2.414 RESID 415 (R): HA 4.244 4.244 4.631 -0.387 RESID 415 (R): C 176.243 176.243 173.953 2.290 RESID 415 (R): CA 56.404 56.404 55.674 0.730 RESID 415 (R): CB 30.637 30.637 31.436 -0.799 RESID 415 (R): H 7.804 7.804 7.845 -0.041 RESID 416 (A): N 124.880 124.880 124.028 0.852 RESID 416 (A): C 177.831 177.831 175.443 2.388 RESID 416 (A): CA 52.957 52.957 51.770 1.187 RESID 416 (A): CB 19.059 19.059 20.214 -1.155 RESID 416 (A): H 8.189 8.189 8.678 -0.489 RESID 417 (A): N 122.614 122.614 126.082 -3.468 RESID 417 (A): HA 4.247 4.247 5.002 -0.755 RESID 417 (A): C 178.024 178.024 176.375 1.649 RESID 417 (A): CA 52.789 52.789 51.986 0.803 RESID 417 (A): CB 19.042 19.042 20.224 -1.181 RESID 417 (A): H 8.169 8.169 8.632 -0.463 RESID 418 (E): N 119.500 119.500 121.242 -1.742 RESID 418 (E): HA 4.189 4.189 5.070 -0.881 RESID 418 (E): C 176.266 176.266 174.643 1.623 RESID 418 (E): CA 56.576 56.576 55.700 0.876 RESID 418 (E): CB 30.307 30.307 31.805 -1.498 RESID 418 (E): H 8.184 8.184 9.189 -1.005 RESID 419 (A): N 124.643 124.643 125.309 -0.666 RESID 419 (A): HA 4.250 4.250 5.048 -0.798 RESID 419 (A): C 177.488 177.488 175.782 1.706 RESID 419 (A): CA 52.509 52.509 51.521 0.988 RESID 419 (A): CB 19.161 19.161 20.777 -1.616 RESID 419 (A): H 8.135 8.135 8.501 -0.366 RESID 420 (R): N 120.003 120.003 120.751 -0.748 RESID 420 (R): HA 4.293 4.293 4.831 -0.538 RESID 420 (R): C 176.297 176.297 174.682 1.615 RESID 420 (R): CA 55.933 55.933 55.624 0.309 RESID 420 (R): CB 30.850 30.850 31.876 -1.026 RESID 420 (R): H 8.135 8.135 9.056 -0.921 RESID 421 (W): N 122.280 122.280 119.516 2.764 RESID 421 (W): HA 4.663 4.663 5.197 -0.534 RESID 421 (W): C 175.856 175.856 174.342 1.514 RESID 421 (W): CA 57.404 57.404 56.626 0.778 RESID 421 (W): CB 29.437 29.437 30.951 -1.514 RESID 421 (W): H 8.159 8.159 8.139 0.020 RESID 422 (D): N 121.980 121.980 123.061 -1.081 RESID 422 (D): HA 4.495 4.495 4.743 -0.248 RESID 422 (D): C 176.184 176.184 176.185 -0.001 RESID 422 (D): CA 53.899 53.899 54.742 -0.844 RESID 422 (D): CB 40.948 40.948 41.778 -0.830 RESID 422 (D): H 8.135 8.135 8.528 -0.393 RESID 423 (E): N 121.990 121.990 125.109 -3.119 RESID 423 (E): HA 4.090 4.090 4.297 -0.207 RESID 423 (E): C 176.720 176.720 176.339 0.381 RESID 423 (E): CA 57.169 57.169 56.793 0.376 RESID 423 (E): CB 30.156 30.156 29.480 0.676 RESID 423 (E): H 8.153 8.153 8.724 -0.571 RESID 424 (A): N 123.900 123.900 124.041 -0.141 RESID 424 (A): HA 4.280 4.280 4.073 0.207 RESID 424 (A): C 178.095 178.095 176.759 1.336 RESID 424 (A): CA 53.017 53.017 52.381 0.636 RESID 424 (A): CB 19.086 19.086 17.448 1.637 RESID 424 (A): H 8.243 8.243 8.079 0.164 RESID 425 (S): N 113.881 113.881 115.891 -2.010 RESID 425 (S): HA 4.387 4.387 4.387 -0.000 RESID 425 (S): C 174.338 174.338 174.169 0.169 RESID 425 (S): CA 58.546 58.546 58.454 0.092 RESID 425 (S): CB 63.784 63.784 63.719 0.065 RESID 425 (S): H 8.063 8.063 8.341 -0.278 RESID 426 (N): N 121.032 121.032 123.916 -2.884 RESID 426 (N): HA 4.706 4.706 4.899 -0.193 RESID 426 (N): C 175.046 175.046 173.545 1.501 RESID 426 (N): CA 53.445 53.445 53.586 -0.141 RESID 426 (N): CB 38.847 38.847 40.163 -1.316 RESID 426 (N): H 8.391 8.391 8.697 -0.306 RESID 427 (V): N 119.463 119.463 123.734 -4.271 RESID 427 (V): HA 4.193 4.193 4.519 -0.326 RESID 427 (V): C 176.213 176.213 174.491 1.722 RESID 427 (V): CA 62.449 62.449 62.167 0.282 RESID 427 (V): CB 32.865 32.865 33.893 -1.028 RESID 427 (V): H 7.954 7.954 8.139 -0.185 RESID 428 (T): N 118.226 118.226 120.716 -2.490 RESID 428 (T): HA 4.353 4.353 4.925 -0.572 RESID 428 (T): C 174.361 174.361 172.344 2.017 RESID 428 (T): CA 62.065 62.065 61.213 0.852 RESID 428 (T): CB 69.729 69.729 70.248 -0.519 RESID 428 (T): H 8.225 8.225 8.536 -0.311 RESID 429 (I): N 123.910 123.910 121.562 2.348 RESID 429 (I): HA 4.188 4.188 4.356 -0.168 RESID 429 (I): C 175.774 175.774 173.769 2.005 RESID 429 (I): CA 60.819 60.819 60.724 0.095 RESID 429 (I): CB 38.719 38.719 39.736 -1.017 RESID 429 (I): H 8.148 8.148 8.344 -0.196 RESID 430 (K): N 126.453 126.453 126.807 -0.354 RESID 430 (K): HA 4.434 4.434 4.682 -0.248 RESID 430 (K): C 176.241 176.241 175.145 1.096 RESID 430 (K): CA 55.937 55.937 55.834 0.103 RESID 430 (K): CB 33.164 33.164 33.639 -0.475 RESID 430 (K): H 8.406 8.406 8.143 0.263 RESID 431 (V): N 122.496 122.496 123.481 -0.985 RESID 431 (V): HA 4.280 4.280 4.362 -0.082 RESID 431 (V): CA 62.303 62.303 62.111 0.192 RESID 431 (V): CB 33.132 33.132 31.956 1.176 RESID 431 (V): H 8.312 8.312 8.507 -0.195 RESID 432 (S): HA 4.486 4.486 4.468 0.018 RESID 432 (S): C 173.834 173.834 174.758 -0.924 RESID 432 (S): CA 58.650 58.650 60.162 -1.512 RESID 432 (S): CB 64.152 64.152 64.109 0.043 RESID 433 (T): N 114.706 114.706 112.865 1.841 RESID 433 (T): HA 5.446 5.446 4.396 1.050 RESID 433 (T): C 173.979 173.979 174.279 -0.300 RESID 433 (T): CA 60.412 60.412 61.669 -1.257 RESID 433 (T): CB 71.896 71.896 69.901 1.995 RESID 433 (T): H 7.833 7.833 7.412 0.421 RESID 434 (K): N 122.492 122.492 121.202 1.290 RESID 434 (K): HA 4.709 4.709 4.967 -0.258 RESID 434 (K): C 173.589 173.589 174.500 -0.911 RESID 434 (K): CA 54.375 54.375 52.682 1.692 RESID 434 (K): CB 36.925 36.925 34.094 2.831 RESID 434 (K): H 8.937 8.937 8.758 0.179 RESID 435 (P): HA 4.267 4.267 4.557 -0.290 RESID 435 (P): C 175.238 175.238 176.587 -1.349 RESID 435 (P): CA 60.923 60.923 62.319 -1.396 RESID 435 (P): CB 31.086 31.086 31.354 -0.268 RESID 436 (C): N 125.422 125.422 125.371 0.051 RESID 436 (C): HA 3.430 3.430 4.149 -0.719 RESID 436 (C): C 176.770 176.770 175.267 1.503 RESID 436 (C): CA 57.016 57.016 56.809 0.207 RESID 436 (C): CB 31.698 31.698 28.049 3.649 RESID 436 (C): H 7.768 7.768 8.666 -0.898 RESID 437 (P): HA 3.858 3.858 4.152 -0.294 RESID 437 (P): C 173.608 173.608 176.046 -2.438 RESID 437 (P): CA 64.213 64.213 64.112 0.101 RESID 437 (P): CB 32.449 32.449 31.221 1.228 RESID 438 (K): N 118.600 118.600 118.889 -0.289 RESID 438 (K): HA 3.970 3.970 4.042 -0.072 RESID 438 (K): C 176.887 176.887 177.127 -0.240 RESID 438 (K): CA 57.687 57.687 56.627 1.060 RESID 438 (K): CB 33.124 33.124 33.699 -0.575 RESID 438 (K): H 8.390 8.390 7.802 0.588 RESID 439 (C): N 118.950 118.950 115.612 3.338 RESID 439 (C): HA 4.746 4.746 4.649 0.097 RESID 439 (C): C 176.650 176.650 175.065 1.585 RESID 439 (C): CA 59.348 59.348 57.493 1.855 RESID 439 (C): CB 31.196 31.196 28.314 2.882 RESID 439 (C): H 8.357 8.357 7.716 0.641 RESID 440 (R): N 117.200 117.200 119.378 -2.178 RESID 440 (R): HA 3.968 3.968 4.110 -0.142 RESID 440 (R): C 175.253 175.253 175.456 -0.203 RESID 440 (R): CA 56.900 56.900 56.902 -0.002 RESID 440 (R): CB 26.041 26.041 27.959 -1.918 RESID 440 (R): H 8.065 8.065 7.876 0.189 RESID 441 (T): N 122.400 122.400 111.039 11.361 RESID 441 (T): HA 4.371 4.371 4.604 -0.233 RESID 441 (T): C 173.702 173.702 172.849 0.853 RESID 441 (T): CA 63.194 63.194 59.333 3.861 RESID 441 (T): CB 68.933 68.933 69.396 -0.463 RESID 441 (T): H 8.643 8.643 7.593 1.050 RESID 442 (P): HA 4.147 4.147 4.576 -0.429 RESID 442 (P): C 176.215 176.215 175.928 0.287 RESID 442 (P): CA 64.197 64.197 62.548 1.649 RESID 442 (P): CB 32.044 32.044 30.649 1.395 RESID 443 (T): N 122.932 122.932 122.398 0.534 RESID 443 (T): HA 4.665 4.665 4.424 0.241 RESID 443 (T): C 172.133 172.133 173.899 -1.766 RESID 443 (T): CA 62.566 62.566 63.180 -0.614 RESID 443 (T): CB 71.562 71.562 70.229 1.333 RESID 443 (T): H 9.116 9.116 8.680 0.436 RESID 444 (E): N 126.390 126.390 126.955 -0.565 RESID 444 (E): HA 4.942 4.942 4.615 0.327 RESID 444 (E): C 175.292 175.292 175.830 -0.538 RESID 444 (E): CA 55.049 55.049 55.323 -0.274 RESID 444 (E): CB 31.861 31.861 31.886 -0.024 RESID 444 (E): H 8.720 8.720 8.712 0.008 RESID 445 (R): N 123.505 123.505 122.206 1.299 RESID 445 (R): HA 3.711 3.711 4.506 -0.795 RESID 445 (R): C 175.289 175.289 174.709 0.580 RESID 445 (R): CA 55.856 55.856 55.158 0.698 RESID 445 (R): CB 30.675 30.675 31.650 -0.975 RESID 445 (R): H 8.157 8.157 8.296 -0.139 RESID 446 (D): N 126.800 126.800 121.416 5.384 RESID 446 (D): HA 4.641 4.641 4.611 0.030 RESID 446 (D): C 176.020 176.020 176.389 -0.369 RESID 446 (D): CA 52.952 52.952 53.491 -0.539 RESID 446 (D): CB 41.400 41.400 42.834 -1.434 RESID 446 (D): H 8.476 8.476 8.443 0.033 RESID 447 (G): N 111.262 111.262 110.652 0.610 RESID 447 (G): C 174.073 174.073 173.675 0.398 RESID 447 (G): CA 45.832 45.832 44.907 0.925 RESID 447 (G): H 8.056 8.056 8.513 -0.457 RESID 448 (G): N 108.655 108.655 108.523 0.132 RESID 448 (G): C 174.020 174.020 173.901 0.119 RESID 448 (G): CA 45.267 45.267 44.947 0.320 RESID 448 (G): H 8.380 8.380 8.098 0.282 RESID 449 (C): N 120.628 120.628 120.071 0.557 RESID 449 (C): HA 3.997 3.997 4.800 -0.803 RESID 449 (C): C 174.855 174.855 174.398 0.457 RESID 449 (C): CA 59.291 59.291 55.982 3.309 RESID 449 (C): CB 28.000 28.000 31.135 -3.135 RESID 449 (C): H 7.832 7.832 7.907 -0.075 RESID 450 (M): N 123.947 123.947 117.275 6.672 RESID 450 (M): HA 4.551 4.551 4.555 -0.004 RESID 450 (M): C 174.658 174.658 175.200 -0.542 RESID 450 (M): CA 54.970 54.970 55.718 -0.748 RESID 450 (M): CB 34.100 34.100 33.308 0.792 RESID 450 (M): H 8.916 8.916 8.440 0.476 RESID 451 (H): N 120.490 120.490 120.338 0.152 RESID 451 (H): HA 3.679 3.679 3.690 -0.011 RESID 451 (H): C 172.443 172.443 173.941 -1.498 RESID 451 (H): CA 53.812 53.812 55.700 -1.888 RESID 451 (H): CB 28.900 28.900 29.112 -0.212 RESID 451 (H): H 7.557 7.557 7.703 -0.146 RESID 452 (M): N 128.800 128.800 125.156 3.644 RESID 452 (M): HA 4.320 4.320 4.446 -0.126 RESID 452 (M): C 175.479 175.479 173.880 1.599 RESID 452 (M): CA 52.589 52.589 53.319 -0.730 RESID 452 (M): CB 28.074 28.074 31.461 -3.387 RESID 452 (M): H 9.087 9.087 7.824 1.263 RESID 453 (V): N 122.200 122.200 123.630 -1.430 RESID 453 (V): HA 4.794 4.794 4.365 0.429 RESID 453 (V): C 175.476 175.476 175.328 0.148 RESID 453 (V): CA 61.380 61.380 60.582 0.798 RESID 453 (V): CB 33.089 33.089 31.845 1.244 RESID 453 (V): H 8.016 8.016 8.385 -0.369 RESID 454 (C): N 130.353 130.353 129.302 1.051 RESID 454 (C): HA 4.595 4.595 4.705 -0.110 RESID 454 (C): C 177.833 177.833 175.014 2.819 RESID 454 (C): CA 61.571 61.571 58.828 2.743 RESID 454 (C): CB 32.045 32.045 27.202 4.843 RESID 454 (C): H 8.989 8.989 8.691 0.298 RESID 455 (T): N 119.000 119.000 123.681 -4.681 RESID 455 (T): HA 4.393 4.393 4.482 -0.089 RESID 455 (T): C 175.264 175.264 173.854 1.410 RESID 455 (T): CA 61.644 61.644 61.583 0.061 RESID 455 (T): CB 69.400 69.400 68.139 1.261 RESID 455 (T): H 8.533 8.533 8.551 -0.018 RESID 456 (R): N 128.900 128.900 127.038 1.862 RESID 456 (R): HA 4.225 4.225 4.595 -0.370 RESID 456 (R): C 177.782 177.782 175.046 2.736 RESID 456 (R): CA 56.950 56.950 55.026 1.923 RESID 456 (R): CB 30.050 30.050 33.924 -3.874 RESID 456 (R): H 9.036 9.036 7.821 1.215 RESID 457 (A): N 133.152 133.152 127.183 5.969 RESID 457 (A): HA 4.146 4.146 4.286 -0.140 RESID 457 (A): C 178.757 178.757 177.708 1.049 RESID 457 (A): CA 53.929 53.929 52.988 0.941 RESID 457 (A): CB 17.710 17.710 18.041 -0.331 RESID 457 (A): H 9.042 9.042 8.794 0.248 RESID 458 (G): N 111.200 111.200 111.807 -0.607 RESID 458 (G): C 173.558 173.558 174.148 -0.590 RESID 458 (G): CA 45.436 45.436 44.650 0.786 RESID 458 (G): H 8.830 8.830 8.698 0.132 RESID 459 (C): N 123.040 123.040 120.350 2.690 RESID 459 (C): HA 4.622 4.622 4.802 -0.180 RESID 459 (C): C 176.591 176.591 175.035 1.556 RESID 459 (C): CA 60.499 60.499 59.225 1.274 RESID 459 (C): CB 30.174 30.174 28.989 1.185 RESID 459 (C): H 8.042 8.042 8.182 -0.140 RESID 460 (G): N 104.500 104.500 111.392 -6.892 RESID 460 (G): C 173.716 173.716 173.830 -0.114 RESID 460 (G): CA 46.008 46.008 45.585 0.423 RESID 460 (G): H 7.705 7.705 8.440 -0.735 RESID 461 (F): N 124.949 124.949 120.245 4.704 RESID 461 (F): HA 4.580 4.580 4.836 -0.256 RESID 461 (F): C 174.447 174.447 173.714 0.733 RESID 461 (F): CA 59.946 59.946 56.600 3.345 RESID 461 (F): CB 41.300 41.300 42.115 -0.815 RESID 461 (F): H 8.947 8.947 7.709 1.238 RESID 462 (E): N 125.272 125.272 126.875 -1.603 RESID 462 (E): HA 5.721 5.721 4.848 0.873 RESID 462 (E): C 176.067 176.067 175.128 0.939 RESID 462 (E): CA 54.624 54.624 55.393 -0.769 RESID 462 (E): CB 31.255 31.255 31.480 -0.225 RESID 462 (E): H 7.799 7.799 8.325 -0.526 RESID 463 (W): N 121.524 121.524 119.359 2.165 RESID 463 (W): HA 5.506 5.506 5.251 0.255 RESID 463 (W): C 172.844 172.844 174.430 -1.586 RESID 463 (W): CA 53.771 53.771 55.741 -1.970 RESID 463 (W): CB 31.736 31.736 31.323 0.413 RESID 463 (W): H 9.300 9.300 8.222 1.078 RESID 464 (C): N 120.868 120.868 120.072 0.796 RESID 464 (C): HA 5.416 5.416 4.850 0.566 RESID 464 (C): C 177.213 177.213 176.489 0.724 RESID 464 (C): CA 57.776 57.776 59.977 -2.201 RESID 464 (C): CB 32.930 32.930 28.624 4.306 RESID 464 (C): H 8.752 8.752 9.190 -0.438 RESID 465 (W): N 131.209 131.209 126.108 5.101 RESID 465 (W): HA 4.427 4.427 4.435 -0.008 RESID 465 (W): C 176.051 176.051 175.675 0.376 RESID 465 (W): CA 60.763 60.763 60.226 0.537 RESID 465 (W): CB 31.126 31.126 30.037 1.089 RESID 465 (W): H 9.809 9.809 8.233 1.576 RESID 466 (V): N 118.233 118.233 112.478 5.755 RESID 466 (V): HA 3.624 3.624 3.569 0.055 RESID 466 (V): C 178.943 178.943 175.910 3.033 RESID 466 (V): CA 65.602 65.602 63.290 2.312 RESID 466 (V): CB 33.172 33.172 31.544 1.628 RESID 466 (V): H 8.627 8.627 7.847 0.780 RESID 467 (C): HA 3.431 3.431 4.717 -1.286 RESID 467 (C): CA 56.999 56.999 56.395 0.604 RESID 467 (C): CB 31.870 31.870 27.679 4.191 RESID 467 (C): H 7.820 7.820 7.803 0.017 RESID 468 (Q): HA 4.036 4.036 4.533 -0.497 RESID 468 (Q): CA 58.051 58.051 56.390 1.661 RESID 468 (Q): CB 26.476 26.476 28.213 -1.738 RESID 469 (T): HA 4.685 4.685 4.759 -0.074 RESID 469 (T): C 173.351 173.351 173.062 0.289 RESID 469 (T): CA 59.176 59.176 60.247 -1.071 RESID 469 (T): CB 71.775 71.775 71.336 0.439 RESID 470 (E): N 120.940 120.940 119.177 1.763 RESID 470 (E): HA 4.293 4.293 4.829 -0.536 RESID 470 (E): C 175.539 175.539 176.499 -0.960 RESID 470 (E): CA 57.015 57.015 54.644 2.372 RESID 470 (E): CB 29.965 29.965 31.587 -1.622 RESID 470 (E): H 8.912 8.912 8.570 0.342 RESID 471 (W): N 126.998 126.998 122.020 4.978 RESID 471 (W): HA 4.293 4.293 4.370 -0.077 RESID 471 (W): C 175.408 175.408 175.231 0.177 RESID 471 (W): CA 58.220 58.220 56.462 1.758 RESID 471 (W): CB 29.500 29.500 27.975 1.525 RESID 471 (W): H 8.350 8.350 7.861 0.489 RESID 472 (T): N 117.480 117.480 115.376 2.104 RESID 472 (T): HA 4.444 4.444 4.560 -0.116 RESID 472 (T): CA 58.930 58.930 59.668 -0.738 RESID 472 (T): H 8.069 8.069 7.719 0.350 RESID 473 (R): HA 3.773 3.773 4.301 -0.528 RESID 473 (R): C 178.053 178.053 177.674 0.379 RESID 473 (R): CA 58.088 58.088 58.398 -0.310 RESID 473 (R): CB 29.426 29.426 29.736 -0.310 RESID 474 (D): N 119.900 119.900 118.148 1.752 RESID 474 (D): HA 4.215 4.215 4.479 -0.264 RESID 474 (D): C 178.197 178.197 177.249 0.948 RESID 474 (D): CA 56.802 56.802 56.522 0.280 RESID 474 (D): CB 40.182 40.182 40.322 -0.140 RESID 474 (D): H 7.718 7.718 8.683 -0.965 RESID 475 (C): N 121.000 121.000 117.686 3.314 RESID 475 (C): HA 3.367 3.367 4.755 -1.388 RESID 475 (C): CA 64.533 64.533 60.316 4.217 RESID 475 (C): CB 29.092 29.092 27.697 1.395 RESID 475 (C): H 6.953 6.953 7.682 -0.729 RESID 476 (M): HA 4.021 4.021 4.020 0.001 RESID 476 (M): CA 58.010 58.010 58.126 -0.116 RESID 476 (M): CB 32.550 32.550 32.258 0.292 RESID 477 (G): N 111.938 111.938 103.778 8.160 RESID 477 (G): C 174.406 174.406 173.577 0.829 RESID 477 (G): CA 45.616 45.616 44.905 0.711 RESID 477 (G): H 9.155 9.155 7.980 1.175 RESID 478 (A): N 121.900 121.900 124.789 -2.889 RESID 478 (A): HA 4.291 4.291 4.743 -0.452 RESID 478 (A): C 178.196 178.196 177.610 0.586 RESID 478 (A): CA 53.440 53.440 53.191 0.249 RESID 478 (A): CB 20.390 20.390 20.491 -0.101 RESID 478 (A): H 7.347 7.347 7.636 -0.289 RESID 479 (H): N 115.200 115.200 111.489 3.711 RESID 479 (H): HA 4.903 4.903 4.923 -0.020 RESID 479 (H): C 173.325 173.325 175.759 -2.434 RESID 479 (H): CA 54.526 54.526 54.793 -0.267 RESID 479 (H): CB 27.600 27.600 30.699 -3.099 RESID 479 (H): H 8.297 8.297 7.926 0.371 RESID 480 (W): N 121.780 121.780 122.839 -1.059 RESID 480 (W): HA 4.295 4.295 3.999 0.296 RESID 480 (W): C 175.568 175.568 174.789 0.779 RESID 480 (W): CA 58.358 58.358 59.636 -1.278 RESID 480 (W): CB 29.550 29.550 29.967 -0.417 RESID 480 (W): H 8.081 8.081 7.466 0.615 RESID 481 (F): HA 4.845 4.845 4.381 0.464 RESID 481 (F): C 175.126 175.126 174.325 0.801 RESID 481 (F): CA 56.471 56.471 56.810 -0.339 RESID 481 (F): CB 41.006 41.006 39.541 1.466 N HA C CA CB H RESID 344 (Y): -1.709 -0.140 -0.585 1.054 -1.055 -0.256 RESID 345 (V): 1.623 -0.115 -0.250 -1.203 1.191 -0.565 RESID 346 (L): 5.781 -0.488 2.071 0.966 -0.634 0.550 RESID 347 (Q): 1.870 -0.189 0.690 0.472 -2.391 -0.118 RESID 348 (A): -4.489 -0.099 0.622 0.390 1.116 -0.638 RESID 349 (G): -0.903 ----- 0.892 0.206 ----- 0.289 RESID 350 (G): 0.330 ----- 0.019 -0.044 ----- 0.645 RESID 351 (V): -2.698 -0.092 -0.780 0.111 -0.708 -0.553 RESID 352 (L): 1.605 -0.014 1.134 0.517 -1.454 -0.335 RESID 353 (C): 4.125 0.416 2.175 0.383 3.769 0.255 RESID 354 (P): ----- 0.243 1.344 -0.689 0.949 ----- RESID 355 (Q): 7.739 -0.183 1.551 1.337 0.408 1.645 RESID 357 (G): ----- ----- -1.326 0.432 ----- ----- RESID 358 (C): 3.650 0.022 0.442 -0.284 0.841 -0.211 RESID 359 (G): -4.181 ----- -1.033 -0.701 ----- -0.647 RESID 360 (M): 2.307 0.011 -1.502 -1.324 -0.498 0.270 RESID 361 (G): 3.842 ----- 0.650 1.282 ----- 0.565 RESID 362 (L): 0.272 -0.126 -0.118 1.363 0.370 -0.142 RESID 363 (L): -3.333 0.280 -0.271 -0.176 -0.050 -0.332 RESID 364 (V): -7.701 0.398 0.264 -2.010 2.516 -0.499 RESID 365 (E): -1.810 0.031 0.165 1.012 -0.364 1.032 RESID 366 (P): ----- 0.026 -1.493 -1.165 -0.016 ----- RESID 367 (D): -0.473 -0.036 -0.564 -0.136 -0.816 -0.347 RESID 368 (C): -0.685 0.247 -1.156 -1.450 -0.321 0.199 RESID 369 (R): ----- -0.228 -0.558 2.674 1.046 ----- RESID 370 (K): 0.004 -0.431 0.224 1.010 -0.238 0.115 RESID 371 (V): 5.051 -0.351 -0.925 0.096 -0.456 0.249 RESID 372 (T): 2.392 0.210 0.484 -0.899 -1.056 0.252 RESID 373 (C): 5.739 0.225 1.160 -0.770 3.321 0.278 RESID 374 (Q): 2.224 -0.287 0.120 0.695 0.727 -0.672 RESID 375 (N): -1.354 0.151 -1.230 -1.124 0.213 0.414 RESID 376 (G): 1.590 ----- -0.223 1.107 ----- -0.431 RESID 377 (C): 12.351 -0.126 2.890 2.416 3.206 1.912 RESID 378 (G): 6.018 ----- 0.991 0.317 ----- 0.634 RESID 379 (Y): 1.589 -0.346 -0.030 1.503 -1.910 0.888 RESID 380 (V): -1.266 0.485 1.623 -0.629 0.506 -0.503 RESID 381 (F): 1.010 0.415 -1.168 0.077 2.255 1.820 RESID 382 (C): -0.591 0.263 1.406 -0.725 2.768 -0.042 RESID 383 (R): 7.345 -0.328 -1.099 0.727 0.693 0.934 RESID 384 (N): 0.628 -0.091 1.064 1.435 -1.551 0.792 RESID 385 (C): 1.721 0.213 1.776 1.671 2.306 -0.121 RESID 386 (L): 0.460 -0.410 -1.488 3.085 -2.959 0.102 RESID 387 (Q): -2.046 0.441 -1.724 -1.685 1.812 0.367 RESID 388 (G): -1.925 ----- -0.199 0.958 ----- 0.349 RESID 389 (Y): 5.293 -0.507 -1.217 4.012 -0.198 -0.323 RESID 390 (H): -3.754 -0.006 0.190 -2.763 1.066 -2.125 RESID 391 (I): -2.675 -0.026 1.781 -0.480 0.498 0.089 RESID 392 (G): -0.307 ----- 0.675 0.931 ----- 0.302 RESID 393 (E): -0.551 -0.373 1.642 1.276 -0.453 0.058 RESID 394 (C): 2.100 -0.987 1.766 0.539 1.926 -0.296 RESID 395 (L): 3.438 -0.186 0.412 -0.410 -2.384 0.224 RESID 396 (P): ----- -0.045 0.178 -0.137 -0.205 ----- RESID 397 (E): 3.914 0.053 1.584 0.449 1.374 0.041 RESID 398 (G): 4.679 ----- 0.997 0.431 ----- 0.753 RESID 399 (T): -3.735 -0.163 -0.856 1.781 0.537 -0.892 RESID 400 (G): -0.152 ----- 0.170 0.324 ----- 0.046 RESID 401 (A): -3.589 -0.108 1.344 0.088 0.203 0.280 RESID 402 (S): -2.831 -0.227 0.941 -0.155 -0.747 -0.340 RESID 403 (A): -2.096 -0.325 1.619 0.890 -1.003 0.234 RESID 404 (T): -1.128 ----- 0.470 0.144 0.018 0.004 RESID 405 (N): -2.970 ----- ----- ----- ----- -0.198 RESID 407 (C): ----- -0.123 0.816 -0.216 0.181 ----- RESID 408 (E): -1.602 ----- 1.254 0.706 -1.347 -0.109 RESID 409 (Y): -2.239 0.011 1.927 -0.472 -1.316 -0.357 RESID 410 (T): -4.429 -0.239 0.830 0.062 0.266 0.175 RESID 411 (V): -3.766 -0.122 0.296 0.209 1.030 -0.251 RESID 412 (D): -2.419 0.012 ----- -0.765 -0.194 -0.097 RESID 413 (P): ----- -0.061 1.300 1.152 -0.393 ----- RESID 414 (N): -2.607 -0.006 -0.008 -0.204 -0.063 0.070 RESID 415 (R): 2.414 -0.387 2.290 0.730 -0.799 -0.041 RESID 416 (A): 0.852 ----- 2.388 1.187 -1.155 -0.489 RESID 417 (A): -3.468 -0.755 1.649 0.803 -1.181 -0.463 RESID 418 (E): -1.742 -0.881 1.623 0.876 -1.498 -1.005 RESID 419 (A): -0.666 -0.798 1.706 0.988 -1.616 -0.366 RESID 420 (R): -0.748 -0.538 1.615 0.309 -1.026 -0.921 RESID 421 (W): 2.764 -0.534 1.514 0.778 -1.514 0.020 RESID 422 (D): -1.081 -0.248 -0.001 -0.844 -0.830 -0.393 RESID 423 (E): -3.119 -0.207 0.381 0.376 0.676 -0.571 RESID 424 (A): -0.141 0.207 1.336 0.636 1.637 0.164 RESID 425 (S): -2.010 -0.000 0.169 0.092 0.065 -0.278 RESID 426 (N): -2.884 -0.193 1.501 -0.141 -1.316 -0.306 RESID 427 (V): -4.271 -0.326 1.722 0.282 -1.028 -0.185 RESID 428 (T): -2.490 -0.572 2.017 0.852 -0.519 -0.311 RESID 429 (I): 2.348 -0.168 2.005 0.095 -1.017 -0.196 RESID 430 (K): -0.354 -0.248 1.096 0.103 -0.475 0.263 RESID 431 (V): -0.985 -0.082 ----- 0.192 1.176 -0.195 RESID 432 (S): ----- 0.018 -0.924 -1.512 0.043 ----- RESID 433 (T): 1.841 1.050 -0.300 -1.257 1.995 0.421 RESID 434 (K): 1.290 -0.258 -0.911 1.692 2.831 0.179 RESID 435 (P): ----- -0.290 -1.349 -1.396 -0.268 ----- RESID 436 (C): 0.051 -0.719 1.503 0.207 3.649 -0.898 RESID 437 (P): ----- -0.294 -2.438 0.101 1.228 ----- RESID 438 (K): -0.289 -0.072 -0.240 1.060 -0.575 0.588 RESID 439 (C): 3.338 0.097 1.585 1.855 2.882 0.641 RESID 440 (R): -2.178 -0.142 -0.203 -0.002 -1.918 0.189 RESID 441 (T): 11.361 -0.233 0.853 3.861 -0.463 1.050 RESID 442 (P): ----- -0.429 0.287 1.649 1.395 ----- RESID 443 (T): 0.534 0.241 -1.766 -0.614 1.333 0.436 RESID 444 (E): -0.565 0.327 -0.538 -0.274 -0.024 0.008 RESID 445 (R): 1.299 -0.795 0.580 0.698 -0.975 -0.139 RESID 446 (D): 5.384 0.030 -0.369 -0.539 -1.434 0.033 RESID 447 (G): 0.610 ----- 0.398 0.925 ----- -0.457 RESID 448 (G): 0.132 ----- 0.119 0.320 ----- 0.282 RESID 449 (C): 0.557 -0.803 0.457 3.309 -3.135 -0.075 RESID 450 (M): 6.672 -0.004 -0.542 -0.748 0.792 0.476 RESID 451 (H): 0.152 -0.011 -1.498 -1.888 -0.212 -0.146 RESID 452 (M): 3.644 -0.126 1.599 -0.730 -3.387 1.263 RESID 453 (V): -1.430 0.429 0.148 0.798 1.244 -0.369 RESID 454 (C): 1.051 -0.110 2.819 2.743 4.843 0.298 RESID 455 (T): -4.681 -0.089 1.410 0.061 1.261 -0.018 RESID 456 (R): 1.862 -0.370 2.736 1.923 -3.874 1.215 RESID 457 (A): 5.969 -0.140 1.049 0.941 -0.331 0.248 RESID 458 (G): -0.607 ----- -0.590 0.786 ----- 0.132 RESID 459 (C): 2.690 -0.180 1.556 1.274 1.185 -0.140 RESID 460 (G): -6.892 ----- -0.114 0.423 ----- -0.735 RESID 461 (F): 4.704 -0.256 0.733 3.345 -0.815 1.238 RESID 462 (E): -1.603 0.873 0.939 -0.769 -0.225 -0.526 RESID 463 (W): 2.165 0.255 -1.586 -1.970 0.413 1.078 RESID 464 (C): 0.796 0.566 0.724 -2.201 4.306 -0.438 RESID 465 (W): 5.101 -0.008 0.376 0.537 1.089 1.576 RESID 466 (V): 5.755 0.055 3.033 2.312 1.628 0.780 RESID 467 (C): ----- -1.286 ----- 0.604 4.191 0.017 RESID 468 (Q): ----- -0.497 ----- 1.661 -1.738 ----- RESID 469 (T): ----- -0.074 0.289 -1.071 0.439 ----- RESID 470 (E): 1.763 -0.536 -0.960 2.372 -1.622 0.342 RESID 471 (W): 4.978 -0.077 0.177 1.758 1.525 0.489 RESID 472 (T): 2.104 -0.116 ----- -0.738 ----- 0.350 RESID 473 (R): ----- -0.528 0.379 -0.310 -0.310 ----- RESID 474 (D): 1.752 -0.264 0.948 0.280 -0.140 -0.965 RESID 475 (C): 3.314 -1.388 ----- 4.217 1.395 -0.729 RESID 476 (M): ----- 0.001 ----- -0.116 0.292 ----- RESID 477 (G): 8.160 ----- 0.829 0.711 ----- 1.175 RESID 478 (A): -2.889 -0.452 0.586 0.249 -0.101 -0.289 RESID 479 (H): 3.711 -0.020 -2.434 -0.267 -3.099 0.371 RESID 480 (W): -1.059 0.296 0.779 -1.278 -0.417 0.615 RESID 481 (F): ----- 0.464 0.801 -0.339 1.466 ----- DATA CS_STAT_INFO N RMS: 3.517 ppm Count: 120 Average Difference: -0.667 +/- 3.468 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 146 Average Difference: 0.101 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 129 Average Difference: -0.457 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.294 ppm Count: 136 Average Difference: -0.387 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 1.623 ppm Count: 119 Average Difference: -0.162 +/- 1.622 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 121 Average Difference: -0.081 +/- 0.617 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 120.685 0.360 RESID 343 (E): HA 4.165 4.165 4.106 0.059 RESID 343 (E): C 176.529 176.529 174.851 1.678 RESID 343 (E): CA 57.162 57.162 56.898 0.264 RESID 343 (E): CB 30.204 30.204 29.334 0.870 RESID 343 (E): H 8.293 8.293 8.463 -0.170 RESID 344 (Y): N 121.000 121.000 121.430 -0.430 RESID 344 (Y): HA 4.538 4.538 4.807 -0.269 RESID 344 (Y): C 175.897 175.897 175.148 0.749 RESID 344 (Y): CA 58.179 58.179 57.636 0.543 RESID 344 (Y): CB 38.600 38.600 40.180 -1.580 RESID 344 (Y): H 8.040 8.040 8.252 -0.212 RESID 345 (V): N 121.900 121.900 127.371 -5.471 RESID 345 (V): HA 3.939 3.939 4.057 -0.118 RESID 345 (V): C 176.143 176.143 175.579 0.564 RESID 345 (V): CA 62.867 62.867 62.699 0.168 RESID 345 (V): CB 32.799 32.799 31.355 1.444 RESID 345 (V): H 7.856 7.856 8.098 -0.242 RESID 346 (L): N 124.950 124.950 125.028 -0.078 RESID 346 (L): HA 4.243 4.243 4.736 -0.493 RESID 346 (L): C 177.747 177.747 176.617 1.130 RESID 346 (L): CA 55.500 55.500 55.002 0.499 RESID 346 (L): CB 42.252 42.252 42.114 0.138 RESID 346 (L): H 8.127 8.127 8.444 -0.317 RESID 347 (Q): N 121.452 121.452 118.426 3.026 RESID 347 (Q): HA 4.286 4.286 4.443 -0.157 RESID 347 (Q): C 175.833 175.833 175.036 0.797 RESID 347 (Q): CA 55.988 55.988 55.462 0.526 RESID 347 (Q): CB 29.375 29.375 29.831 -0.456 RESID 347 (Q): H 8.270 8.270 7.796 0.474 RESID 348 (A): N 124.466 124.466 126.559 -2.093 RESID 348 (A): HA 4.321 4.321 4.806 -0.485 RESID 348 (A): C 177.929 177.929 176.378 1.551 RESID 348 (A): CA 52.703 52.703 52.312 0.391 RESID 348 (A): CB 19.002 19.002 20.041 -1.039 RESID 348 (A): H 8.227 8.227 8.659 -0.432 RESID 349 (G): N 108.193 108.193 107.068 1.125 RESID 349 (G): C 174.269 174.269 172.160 2.109 RESID 349 (G): CA 45.227 45.227 45.394 -0.167 RESID 349 (G): H 8.298 8.298 8.118 0.180 RESID 350 (G): N 108.073 108.073 110.007 -1.934 RESID 350 (G): C 172.979 172.979 173.467 -0.488 RESID 350 (G): CA 44.935 44.935 45.012 -0.077 RESID 350 (G): H 8.156 8.156 8.278 -0.122 RESID 351 (V): N 119.058 119.058 120.200 -1.142 RESID 351 (V): HA 4.416 4.416 4.833 -0.417 RESID 351 (V): C 173.412 173.412 174.316 -0.904 RESID 351 (V): CA 60.663 60.663 59.632 1.031 RESID 351 (V): CB 34.866 34.866 34.709 0.157 RESID 351 (V): H 8.541 8.541 8.669 -0.128 RESID 352 (L): N 125.800 125.800 119.634 6.166 RESID 352 (L): HA 4.765 4.765 4.719 0.046 RESID 352 (L): C 176.218 176.218 175.845 0.373 RESID 352 (L): CA 53.341 53.341 53.645 -0.304 RESID 352 (L): CB 42.706 42.706 45.541 -2.834 RESID 352 (L): H 8.151 8.151 8.168 -0.017 RESID 353 (C): N 126.825 126.825 123.274 3.551 RESID 353 (C): HA 4.107 4.107 4.139 -0.032 RESID 353 (C): C 176.655 176.655 174.742 1.913 RESID 353 (C): CA 57.731 57.731 58.032 -0.301 RESID 353 (C): CB 31.865 31.865 27.192 4.673 RESID 353 (C): H 8.794 8.794 8.552 0.242 RESID 354 (P): HA 4.420 4.420 4.046 0.374 RESID 354 (P): C 177.512 177.512 176.214 1.298 RESID 354 (P): CA 62.992 62.992 63.800 -0.808 RESID 354 (P): CB 32.567 32.567 31.409 1.158 RESID 355 (Q): N 126.800 126.800 119.379 7.421 RESID 355 (Q): HA 4.275 4.275 4.456 -0.181 RESID 355 (Q): C 175.516 175.516 174.984 0.532 RESID 355 (Q): CA 54.793 54.793 53.020 1.773 RESID 355 (Q): CB 28.547 28.547 29.541 -0.994 RESID 355 (Q): H 9.033 9.033 7.399 1.634 RESID 357 (G): C 173.229 173.229 174.873 -1.644 RESID 357 (G): CA 45.254 45.254 45.299 -0.045 RESID 358 (C): N 123.500 123.500 120.199 3.301 RESID 358 (C): HA 4.533 4.533 4.623 -0.090 RESID 358 (C): C 176.157 176.157 176.329 -0.172 RESID 358 (C): CA 60.268 60.268 59.823 0.445 RESID 358 (C): CB 29.375 29.375 28.515 0.860 RESID 358 (C): H 7.720 7.720 7.683 0.037 RESID 359 (G): N 104.400 104.400 109.367 -4.967 RESID 359 (G): C 174.080 174.080 174.905 -0.825 RESID 359 (G): CA 46.064 46.064 46.275 -0.211 RESID 359 (G): H 7.756 7.756 7.974 -0.218 RESID 360 (M): N 121.300 121.300 120.249 1.051 RESID 360 (M): HA 4.343 4.343 4.298 0.045 RESID 360 (M): C 175.641 175.641 177.043 -1.402 RESID 360 (M): CA 55.923 55.923 57.348 -1.425 RESID 360 (M): CB 33.091 33.091 33.887 -0.796 RESID 360 (M): H 8.229 8.229 7.606 0.623 RESID 361 (G): N 109.000 109.000 105.842 3.158 RESID 361 (G): C 173.774 173.774 172.928 0.846 RESID 361 (G): CA 45.838 45.838 44.547 1.291 RESID 361 (G): H 8.347 8.347 8.038 0.309 RESID 362 (L): N 126.725 126.725 125.230 1.495 RESID 362 (L): HA 4.675 4.675 4.892 -0.217 RESID 362 (L): C 175.865 175.865 175.268 0.597 RESID 362 (L): CA 54.190 54.190 53.153 1.037 RESID 362 (L): CB 44.050 44.050 44.511 -0.461 RESID 362 (L): H 8.935 8.935 8.900 0.035 RESID 363 (L): N 123.742 123.742 125.576 -1.834 RESID 363 (L): HA 4.677 4.677 4.673 0.004 RESID 363 (L): C 176.162 176.162 176.099 0.063 RESID 363 (L): CA 54.342 54.342 53.589 0.753 RESID 363 (L): CB 42.210 42.210 43.125 -0.915 RESID 363 (L): H 8.481 8.481 8.673 -0.192 RESID 364 (V): N 120.980 120.980 127.123 -6.143 RESID 364 (V): HA 4.397 4.397 4.313 0.084 RESID 364 (V): C 175.592 175.592 174.494 1.098 RESID 364 (V): CA 60.460 60.460 61.134 -0.674 RESID 364 (V): CB 34.125 34.125 32.614 1.511 RESID 364 (V): H 8.155 8.155 8.903 -0.748 RESID 365 (E): N 126.950 126.950 127.160 -0.210 RESID 365 (E): HA 4.610 4.610 4.635 -0.025 RESID 365 (E): C 175.427 175.427 176.077 -0.650 RESID 365 (E): CA 54.551 54.551 53.566 0.985 RESID 365 (E): CB 29.780 29.780 29.211 0.569 RESID 365 (E): H 8.900 8.900 8.423 0.477 RESID 366 (P): HA 4.262 4.262 4.321 -0.059 RESID 366 (P): C 177.013 177.013 176.262 0.751 RESID 366 (P): CA 64.463 64.463 64.451 0.012 RESID 366 (P): CB 32.048 32.048 31.842 0.206 RESID 367 (D): N 115.459 115.459 116.603 -1.144 RESID 367 (D): HA 4.495 4.495 4.675 -0.180 RESID 367 (D): C 175.123 175.123 175.757 -0.634 RESID 367 (D): CA 54.503 54.503 54.366 0.137 RESID 367 (D): CB 40.123 40.123 41.209 -1.086 RESID 367 (D): H 8.439 8.439 8.392 0.047 RESID 368 (C): N 118.700 118.700 119.975 -1.275 RESID 368 (C): HA 4.570 4.570 4.532 0.038 RESID 368 (C): C 173.806 173.806 173.572 0.234 RESID 368 (C): CA 58.581 58.581 57.647 0.935 RESID 368 (C): CB 28.450 28.450 30.321 -1.871 RESID 368 (C): H 7.515 7.515 7.668 -0.153 RESID 369 (R): HA 4.265 4.265 4.412 -0.147 RESID 369 (R): C 174.908 174.908 175.602 -0.694 RESID 369 (R): CA 57.669 57.669 54.692 2.977 RESID 369 (R): CB 32.274 32.274 29.938 2.336 RESID 370 (K): N 121.022 121.022 123.227 -2.205 RESID 370 (K): HA 4.170 4.170 4.470 -0.300 RESID 370 (K): C 174.868 174.868 175.524 -0.656 RESID 370 (K): CA 56.554 56.554 55.078 1.476 RESID 370 (K): CB 33.140 33.140 31.070 2.070 RESID 370 (K): H 7.740 7.740 7.443 0.297 RESID 371 (V): N 128.362 128.362 125.842 2.520 RESID 371 (V): HA 4.133 4.133 4.118 0.015 RESID 371 (V): C 173.402 173.402 174.619 -1.217 RESID 371 (V): CA 60.777 60.777 61.526 -0.749 RESID 371 (V): CB 33.000 33.000 30.688 2.312 RESID 371 (V): H 8.647 8.647 7.812 0.835 RESID 372 (T): N 119.667 119.667 120.427 -0.760 RESID 372 (T): HA 5.032 5.032 4.704 0.329 RESID 372 (T): C 174.339 174.339 174.133 0.206 RESID 372 (T): CA 60.881 60.881 61.423 -0.542 RESID 372 (T): CB 70.471 70.471 71.790 -1.319 RESID 372 (T): H 8.087 8.087 8.005 0.082 RESID 373 (C): N 132.554 132.554 127.289 5.265 RESID 373 (C): HA 4.802 4.802 4.557 0.245 RESID 373 (C): C 176.791 176.791 176.291 0.500 RESID 373 (C): CA 58.504 58.504 59.215 -0.710 RESID 373 (C): CB 28.311 28.311 24.947 3.364 RESID 373 (C): H 9.322 9.322 9.538 -0.216 RESID 374 (Q): N 125.890 125.890 124.113 1.777 RESID 374 (Q): HA 4.000 4.000 4.207 -0.207 RESID 374 (Q): C 176.827 176.827 176.670 0.157 RESID 374 (Q): CA 58.300 58.300 57.741 0.559 RESID 374 (Q): CB 29.664 29.664 28.480 1.185 RESID 374 (Q): H 7.856 7.856 8.495 -0.639 RESID 375 (N): N 115.342 115.342 115.030 0.312 RESID 375 (N): HA 4.887 4.887 4.861 0.026 RESID 375 (N): C 174.049 174.049 174.472 -0.423 RESID 375 (N): CA 53.047 53.047 52.856 0.191 RESID 375 (N): CB 38.916 38.916 39.034 -0.118 RESID 375 (N): H 8.913 8.913 8.231 0.682 RESID 376 (G): N 109.098 109.098 107.846 1.252 RESID 376 (G): C 174.110 174.110 172.814 1.296 RESID 376 (G): CA 46.386 46.386 45.855 0.531 RESID 376 (G): H 7.162 7.162 7.845 -0.683 RESID 377 (C): N 132.546 132.546 122.248 10.298 RESID 377 (C): HA 4.764 4.764 4.802 -0.038 RESID 377 (C): C 177.355 177.355 175.990 1.365 RESID 377 (C): CA 59.988 59.988 56.574 3.414 RESID 377 (C): CB 32.365 32.365 25.423 6.942 RESID 377 (C): H 9.800 9.800 8.409 1.391 RESID 378 (G): N 113.851 113.851 112.074 1.777 RESID 378 (G): C 173.404 173.404 173.036 0.368 RESID 378 (G): CA 45.863 45.863 45.389 0.474 RESID 378 (G): H 8.820 8.820 8.220 0.600 RESID 379 (Y): N 125.532 125.532 125.737 -0.205 RESID 379 (Y): HA 4.478 4.478 4.789 -0.311 RESID 379 (Y): C 173.661 173.661 174.933 -1.272 RESID 379 (Y): CA 59.180 59.180 56.600 2.579 RESID 379 (Y): CB 40.108 40.108 42.376 -2.268 RESID 379 (Y): H 9.054 9.054 7.910 1.144 RESID 380 (V): N 124.461 124.461 123.561 0.900 RESID 380 (V): HA 4.818 4.818 4.155 0.663 RESID 380 (V): C 175.876 175.876 174.527 1.349 RESID 380 (V): CA 60.797 60.797 62.053 -1.256 RESID 380 (V): CB 32.610 32.610 30.868 1.742 RESID 380 (V): H 7.238 7.238 7.836 -0.598 RESID 381 (F): N 124.588 124.588 123.864 0.724 RESID 381 (F): HA 5.273 5.273 5.151 0.122 RESID 381 (F): C 173.242 173.242 173.626 -0.384 RESID 381 (F): CA 55.210 55.210 55.294 -0.084 RESID 381 (F): CB 42.090 42.090 40.359 1.731 RESID 381 (F): H 9.424 9.424 7.807 1.617 RESID 382 (C): N 120.221 120.221 120.128 0.093 RESID 382 (C): HA 4.902 4.902 4.702 0.200 RESID 382 (C): C 177.165 177.165 176.021 1.144 RESID 382 (C): CA 57.691 57.691 57.380 0.311 RESID 382 (C): CB 32.475 32.475 30.463 2.012 RESID 382 (C): H 8.673 8.673 8.383 0.290 RESID 383 (R): N 129.347 129.347 120.528 8.819 RESID 383 (R): HA 4.021 4.021 4.208 -0.187 RESID 383 (R): C 175.012 175.012 176.872 -1.860 RESID 383 (R): CA 58.686 58.686 58.731 -0.045 RESID 383 (R): CB 30.900 30.900 30.269 0.631 RESID 383 (R): H 9.534 9.534 8.712 0.822 RESID 384 (N): N 117.772 117.772 115.932 1.840 RESID 384 (N): HA 4.708 4.708 4.816 -0.108 RESID 384 (N): C 175.656 175.656 174.443 1.213 RESID 384 (N): CA 55.778 55.778 53.979 1.799 RESID 384 (N): CB 39.475 39.475 40.025 -0.550 RESID 384 (N): H 8.840 8.840 8.663 0.177 RESID 385 (C): N 115.876 115.876 113.717 2.159 RESID 385 (C): HA 5.028 5.028 4.803 0.225 RESID 385 (C): C 175.703 175.703 173.015 2.688 RESID 385 (C): CA 58.112 58.112 56.573 1.539 RESID 385 (C): CB 32.359 32.359 29.995 2.364 RESID 385 (C): H 7.868 7.868 7.772 0.096 RESID 386 (L): N 120.082 120.082 119.884 0.198 RESID 386 (L): HA 4.313 4.313 4.787 -0.474 RESID 386 (L): C 175.722 175.722 177.087 -1.365 RESID 386 (L): CA 57.009 57.009 54.164 2.845 RESID 386 (L): CB 38.412 38.412 41.825 -3.413 RESID 386 (L): H 8.514 8.514 8.520 -0.006 RESID 387 (Q): N 117.579 117.579 119.191 -1.612 RESID 387 (Q): HA 4.776 4.776 4.422 0.354 RESID 387 (Q): C 175.299 175.299 177.040 -1.741 RESID 387 (Q): CA 54.017 54.017 55.641 -1.624 RESID 387 (Q): CB 30.307 30.307 29.000 1.307 RESID 387 (Q): H 8.248 8.248 7.857 0.391 RESID 388 (G): N 106.107 106.107 106.428 -0.321 RESID 388 (G): C 173.693 173.693 174.148 -0.455 RESID 388 (G): CA 46.180 46.180 44.975 1.205 RESID 388 (G): H 8.695 8.695 8.242 0.453 RESID 389 (Y): N 122.514 122.514 117.732 4.782 RESID 389 (Y): HA 3.658 3.658 4.090 -0.432 RESID 389 (Y): C 172.860 172.860 173.983 -1.123 RESID 389 (Y): CA 62.987 62.987 58.712 4.275 RESID 389 (Y): CB 38.052 38.052 37.716 0.336 RESID 389 (Y): H 7.923 7.923 8.222 -0.299 RESID 390 (H): N 120.080 120.080 125.278 -5.198 RESID 390 (H): HA 4.708 4.708 4.759 -0.051 RESID 390 (H): C 173.235 173.235 173.813 -0.578 RESID 390 (H): CA 51.431 51.431 53.343 -1.912 RESID 390 (H): CB 31.900 31.900 31.868 0.032 RESID 390 (H): H 5.291 5.291 7.488 -2.197 RESID 391 (I): N 117.810 117.810 121.509 -3.699 RESID 391 (I): HA 4.116 4.116 4.008 0.108 RESID 391 (I): C 178.208 178.208 176.668 1.540 RESID 391 (I): CA 60.877 60.877 61.132 -0.255 RESID 391 (I): CB 39.034 39.034 36.423 2.611 RESID 391 (I): H 8.418 8.418 8.513 -0.095 RESID 392 (G): N 112.387 112.387 116.147 -3.760 RESID 392 (G): C 173.565 173.565 172.764 0.801 RESID 392 (G): CA 45.258 45.258 44.643 0.615 RESID 392 (G): H 8.654 8.654 8.323 0.331 RESID 393 (E): N 119.098 119.098 120.338 -1.240 RESID 393 (E): HA 4.289 4.289 4.789 -0.500 RESID 393 (E): C 176.899 176.899 175.864 1.035 RESID 393 (E): CA 56.433 56.433 55.109 1.323 RESID 393 (E): CB 30.470 30.470 32.379 -1.909 RESID 393 (E): H 8.391 8.391 8.500 -0.109 RESID 394 (C): N 122.845 122.845 120.029 2.816 RESID 394 (C): HA 3.766 3.766 4.664 -0.898 RESID 394 (C): C 175.461 175.461 175.229 0.232 RESID 394 (C): CA 59.835 59.835 58.643 1.192 RESID 394 (C): CB 30.761 30.761 27.882 2.879 RESID 394 (C): H 8.474 8.474 8.546 -0.072 RESID 395 (L): N 124.403 124.403 123.260 1.143 RESID 395 (L): HA 4.504 4.504 4.666 -0.162 RESID 395 (L): C 175.259 175.259 175.998 -0.739 RESID 395 (L): CA 52.835 52.835 53.727 -0.892 RESID 395 (L): CB 41.436 41.436 41.375 0.061 RESID 395 (L): H 8.418 8.418 8.040 0.378 RESID 396 (P): HA 4.370 4.370 4.756 -0.386 RESID 396 (P): C 177.006 177.006 176.734 0.272 RESID 396 (P): CA 63.096 63.096 61.917 1.179 RESID 396 (P): CB 32.072 32.072 32.499 -0.427 RESID 397 (E): N 121.574 121.574 117.878 3.696 RESID 397 (E): HA 4.225 4.225 4.152 0.073 RESID 397 (E): C 177.202 177.202 176.987 0.215 RESID 397 (E): CA 57.034 57.034 57.240 -0.206 RESID 397 (E): CB 30.263 30.263 29.759 0.504 RESID 397 (E): H 8.568 8.568 8.526 0.042 RESID 398 (G): N 110.495 110.495 108.536 1.959 RESID 398 (G): C 174.579 174.579 173.235 1.344 RESID 398 (G): CA 45.462 45.462 44.963 0.499 RESID 398 (G): H 8.515 8.515 8.300 0.215 RESID 399 (T): N 113.234 113.234 113.387 -0.153 RESID 399 (T): HA 4.398 4.398 4.927 -0.529 RESID 399 (T): C 175.333 175.333 173.440 1.893 RESID 399 (T): CA 62.233 62.233 61.262 0.971 RESID 399 (T): CB 69.833 69.833 70.294 -0.461 RESID 399 (T): H 8.090 8.090 8.838 -0.748 RESID 400 (G): N 111.479 111.479 111.550 -0.071 RESID 400 (G): C 174.048 174.048 172.756 1.292 RESID 400 (G): CA 45.439 45.439 45.968 -0.529 RESID 400 (G): H 8.524 8.524 8.387 0.137 RESID 401 (A): N 123.919 123.919 125.047 -1.128 RESID 401 (A): HA 4.251 4.251 4.715 -0.464 RESID 401 (A): C 177.942 177.942 177.000 0.942 RESID 401 (A): CA 52.730 52.730 51.911 0.819 RESID 401 (A): CB 19.142 19.142 19.423 -0.281 RESID 401 (A): H 8.179 8.179 8.200 -0.021 RESID 402 (S): N 114.904 114.904 119.789 -4.885 RESID 402 (S): HA 4.448 4.448 4.575 -0.127 RESID 402 (S): C 174.426 174.426 173.527 0.899 RESID 402 (S): CA 58.289 58.289 58.135 0.155 RESID 402 (S): CB 63.772 63.772 65.036 -1.264 RESID 402 (S): H 8.305 8.305 8.626 -0.321 RESID 403 (A): N 125.965 125.965 128.506 -2.541 RESID 403 (A): HA 4.399 4.399 4.475 -0.076 RESID 403 (A): C 177.984 177.984 177.301 0.683 RESID 403 (A): CA 52.655 52.655 52.364 0.291 RESID 403 (A): CB 19.138 19.138 19.029 0.110 RESID 403 (A): H 8.345 8.345 8.322 0.023 RESID 404 (T): N 112.790 112.790 115.860 -3.070 RESID 404 (T): C 174.420 174.420 173.416 1.004 RESID 404 (T): CA 61.988 61.988 61.506 0.482 RESID 404 (T): CB 69.688 69.688 69.759 -0.071 RESID 404 (T): H 8.118 8.118 8.375 -0.257 RESID 405 (N): N 121.050 121.050 124.127 -3.077 RESID 405 (N): H 8.396 8.396 8.558 -0.162 RESID 407 (C): HA 4.578 4.578 4.758 -0.180 RESID 407 (C): C 174.489 174.489 175.010 -0.521 RESID 407 (C): CA 58.713 58.713 58.907 -0.194 RESID 407 (C): CB 28.102 28.102 28.171 -0.069 RESID 408 (E): N 123.021 123.021 119.326 3.695 RESID 408 (E): C 175.954 175.954 175.109 0.845 RESID 408 (E): CA 56.802 56.802 57.288 -0.486 RESID 408 (E): CB 30.328 30.328 29.698 0.629 RESID 408 (E): H 8.415 8.415 8.628 -0.213 RESID 409 (Y): N 121.015 121.015 118.511 2.504 RESID 409 (Y): HA 4.654 4.654 4.674 -0.020 RESID 409 (Y): C 175.613 175.613 175.349 0.264 RESID 409 (Y): CA 57.669 57.669 58.371 -0.702 RESID 409 (Y): CB 38.825 38.825 39.993 -1.168 RESID 409 (Y): H 8.135 8.135 8.248 -0.113 RESID 410 (T): N 116.975 116.975 114.360 2.615 RESID 410 (T): HA 4.306 4.306 4.222 0.084 RESID 410 (T): C 173.846 173.846 172.049 1.797 RESID 410 (T): CA 61.730 61.730 61.985 -0.255 RESID 410 (T): CB 69.914 69.914 70.421 -0.506 RESID 410 (T): H 8.060 8.060 6.807 1.253 RESID 411 (V): N 122.900 122.900 119.219 3.681 RESID 411 (V): HA 4.053 4.053 4.437 -0.384 RESID 411 (V): C 175.275 175.275 174.669 0.606 RESID 411 (V): CA 61.853 61.853 60.489 1.364 RESID 411 (V): CB 32.976 32.976 34.380 -1.403 RESID 411 (V): H 8.089 8.089 8.033 0.056 RESID 412 (D): N 125.924 125.924 125.631 0.293 RESID 412 (D): HA 4.850 4.850 4.831 0.019 RESID 412 (D): CA 51.578 51.578 51.965 -0.387 RESID 412 (D): CB 41.538 41.538 41.291 0.246 RESID 412 (D): H 8.397 8.397 8.232 0.165 RESID 413 (P): HA 4.386 4.386 4.410 -0.024 RESID 413 (P): C 177.352 177.352 176.100 1.252 RESID 413 (P): CA 63.910 63.910 62.822 1.087 RESID 413 (P): CB 32.268 32.268 32.266 0.002 RESID 414 (N): N 117.035 117.035 123.091 -6.056 RESID 414 (N): HA 4.677 4.677 4.897 -0.220 RESID 414 (N): C 175.532 175.532 175.251 0.281 RESID 414 (N): CA 53.824 53.824 52.711 1.113 RESID 414 (N): CB 38.728 38.728 39.845 -1.117 RESID 414 (N): H 8.496 8.496 8.511 -0.015 RESID 415 (R): N 121.000 121.000 123.810 -2.810 RESID 415 (R): HA 4.244 4.244 4.646 -0.402 RESID 415 (R): C 176.243 176.243 175.160 1.083 RESID 415 (R): CA 56.404 56.404 54.936 1.468 RESID 415 (R): CB 30.637 30.637 30.778 -0.141 RESID 415 (R): H 7.804 7.804 8.510 -0.706 RESID 416 (A): N 124.880 124.880 123.415 1.465 RESID 416 (A): C 177.831 177.831 176.660 1.171 RESID 416 (A): CA 52.957 52.957 51.673 1.284 RESID 416 (A): CB 19.059 19.059 20.006 -0.947 RESID 416 (A): H 8.189 8.189 8.579 -0.390 RESID 417 (A): N 122.614 122.614 124.904 -2.290 RESID 417 (A): HA 4.247 4.247 4.602 -0.355 RESID 417 (A): C 178.024 178.024 176.237 1.787 RESID 417 (A): CA 52.789 52.789 51.600 1.189 RESID 417 (A): CB 19.042 19.042 20.235 -1.193 RESID 417 (A): H 8.169 8.169 8.477 -0.308 RESID 418 (E): N 119.500 119.500 118.730 0.770 RESID 418 (E): HA 4.189 4.189 4.637 -0.448 RESID 418 (E): C 176.266 176.266 174.910 1.356 RESID 418 (E): CA 56.576 56.576 56.123 0.453 RESID 418 (E): CB 30.307 30.307 30.835 -0.528 RESID 418 (E): H 8.184 8.184 8.545 -0.361 RESID 419 (A): N 124.643 124.643 126.127 -1.484 RESID 419 (A): HA 4.250 4.250 4.610 -0.360 RESID 419 (A): C 177.488 177.488 177.249 0.239 RESID 419 (A): CA 52.509 52.509 52.186 0.323 RESID 419 (A): CB 19.161 19.161 20.168 -1.007 RESID 419 (A): H 8.135 8.135 8.240 -0.105 RESID 420 (R): N 120.003 120.003 121.774 -1.771 RESID 420 (R): HA 4.293 4.293 4.504 -0.211 RESID 420 (R): C 176.297 176.297 176.181 0.116 RESID 420 (R): CA 55.933 55.933 55.474 0.459 RESID 420 (R): CB 30.850 30.850 30.988 -0.138 RESID 420 (R): H 8.135 8.135 8.184 -0.049 RESID 421 (W): N 122.280 122.280 121.916 0.364 RESID 421 (W): HA 4.663 4.663 4.661 0.002 RESID 421 (W): C 175.856 175.856 175.250 0.606 RESID 421 (W): CA 57.404 57.404 57.222 0.182 RESID 421 (W): CB 29.437 29.437 29.960 -0.523 RESID 421 (W): H 8.159 8.159 8.669 -0.510 RESID 422 (D): N 121.980 121.980 121.941 0.039 RESID 422 (D): HA 4.495 4.495 4.431 0.064 RESID 422 (D): C 176.184 176.184 176.098 0.086 RESID 422 (D): CA 53.899 53.899 55.173 -1.274 RESID 422 (D): CB 40.948 40.948 40.481 0.467 RESID 422 (D): H 8.135 8.135 8.414 -0.279 RESID 423 (E): N 121.990 121.990 123.322 -1.332 RESID 423 (E): HA 4.090 4.090 4.262 -0.172 RESID 423 (E): C 176.720 176.720 175.824 0.896 RESID 423 (E): CA 57.169 57.169 56.523 0.646 RESID 423 (E): CB 30.156 30.156 30.108 0.048 RESID 423 (E): H 8.153 8.153 8.089 0.064 RESID 424 (A): N 123.900 123.900 122.383 1.517 RESID 424 (A): HA 4.280 4.280 4.625 -0.345 RESID 424 (A): C 178.095 178.095 176.447 1.648 RESID 424 (A): CA 53.017 53.017 51.241 1.776 RESID 424 (A): CB 19.086 19.086 20.935 -1.849 RESID 424 (A): H 8.243 8.243 7.589 0.654 RESID 425 (S): N 113.881 113.881 115.151 -1.270 RESID 425 (S): HA 4.387 4.387 4.465 -0.078 RESID 425 (S): C 174.338 174.338 174.358 -0.020 RESID 425 (S): CA 58.546 58.546 58.193 0.353 RESID 425 (S): CB 63.784 63.784 64.283 -0.499 RESID 425 (S): H 8.063 8.063 8.415 -0.352 RESID 426 (N): N 121.032 121.032 119.361 1.671 RESID 426 (N): HA 4.706 4.706 4.406 0.300 RESID 426 (N): C 175.046 175.046 174.302 0.744 RESID 426 (N): CA 53.445 53.445 53.479 -0.034 RESID 426 (N): CB 38.847 38.847 36.107 2.740 RESID 426 (N): H 8.391 8.391 8.527 -0.136 RESID 427 (V): N 119.463 119.463 120.232 -0.769 RESID 427 (V): HA 4.193 4.193 3.943 0.250 RESID 427 (V): C 176.213 176.213 176.313 -0.100 RESID 427 (V): CA 62.449 62.449 63.245 -0.796 RESID 427 (V): CB 32.865 32.865 31.837 1.028 RESID 427 (V): H 7.954 7.954 7.982 -0.028 RESID 428 (T): N 118.226 118.226 122.845 -4.619 RESID 428 (T): HA 4.353 4.353 4.449 -0.096 RESID 428 (T): C 174.361 174.361 173.977 0.384 RESID 428 (T): CA 62.065 62.065 62.191 -0.126 RESID 428 (T): CB 69.729 69.729 69.385 0.344 RESID 428 (T): H 8.225 8.225 8.258 -0.033 RESID 429 (I): N 123.910 123.910 123.777 0.133 RESID 429 (I): HA 4.188 4.188 4.331 -0.143 RESID 429 (I): C 175.774 175.774 175.392 0.382 RESID 429 (I): CA 60.819 60.819 60.892 -0.073 RESID 429 (I): CB 38.719 38.719 39.300 -0.581 RESID 429 (I): H 8.148 8.148 8.334 -0.186 RESID 430 (K): N 126.453 126.453 127.043 -0.590 RESID 430 (K): HA 4.434 4.434 4.455 -0.021 RESID 430 (K): C 176.241 176.241 175.538 0.703 RESID 430 (K): CA 55.937 55.937 55.495 0.442 RESID 430 (K): CB 33.164 33.164 33.190 -0.026 RESID 430 (K): H 8.406 8.406 8.383 0.023 RESID 431 (V): N 122.496 122.496 121.774 0.722 RESID 431 (V): HA 4.280 4.280 4.131 0.149 RESID 431 (V): CA 62.303 62.303 62.331 -0.028 RESID 431 (V): CB 33.132 33.132 32.892 0.240 RESID 431 (V): H 8.312 8.312 8.384 -0.072 RESID 432 (S): HA 4.486 4.486 4.612 -0.126 RESID 432 (S): C 173.834 173.834 174.383 -0.549 RESID 432 (S): CA 58.650 58.650 58.247 0.403 RESID 432 (S): CB 64.152 64.152 63.529 0.623 RESID 433 (T): N 114.706 114.706 112.710 1.996 RESID 433 (T): HA 5.446 5.446 4.820 0.626 RESID 433 (T): C 173.979 173.979 173.436 0.543 RESID 433 (T): CA 60.412 60.412 60.127 0.284 RESID 433 (T): CB 71.896 71.896 71.148 0.748 RESID 433 (T): H 7.833 7.833 7.481 0.352 RESID 434 (K): N 122.492 122.492 120.968 1.524 RESID 434 (K): HA 4.709 4.709 4.921 -0.212 RESID 434 (K): C 173.589 173.589 174.385 -0.796 RESID 434 (K): CA 54.375 54.375 52.865 1.510 RESID 434 (K): CB 36.925 36.925 35.041 1.884 RESID 434 (K): H 8.937 8.937 8.618 0.319 RESID 435 (P): HA 4.267 4.267 4.426 -0.159 RESID 435 (P): C 175.238 175.238 176.561 -1.323 RESID 435 (P): CA 60.923 60.923 62.526 -1.603 RESID 435 (P): CB 31.086 31.086 31.633 -0.547 RESID 436 (C): N 125.422 125.422 124.091 1.331 RESID 436 (C): HA 3.430 3.430 4.269 -0.839 RESID 436 (C): C 176.770 176.770 175.046 1.724 RESID 436 (C): CA 57.016 57.016 56.544 0.472 RESID 436 (C): CB 31.698 31.698 27.685 4.013 RESID 436 (C): H 7.768 7.768 8.338 -0.570 RESID 437 (P): HA 3.858 3.858 4.113 -0.255 RESID 437 (P): C 173.608 173.608 175.796 -2.188 RESID 437 (P): CA 64.213 64.213 64.068 0.145 RESID 437 (P): CB 32.449 32.449 31.163 1.286 RESID 438 (K): N 118.600 118.600 118.319 0.281 RESID 438 (K): HA 3.970 3.970 4.005 -0.035 RESID 438 (K): C 176.887 176.887 177.109 -0.222 RESID 438 (K): CA 57.687 57.687 56.611 1.075 RESID 438 (K): CB 33.124 33.124 33.215 -0.090 RESID 438 (K): H 8.390 8.390 7.599 0.791 RESID 439 (C): N 118.950 118.950 115.943 3.007 RESID 439 (C): HA 4.746 4.746 4.632 0.114 RESID 439 (C): C 176.650 176.650 174.965 1.685 RESID 439 (C): CA 59.348 59.348 57.763 1.585 RESID 439 (C): CB 31.196 31.196 28.706 2.490 RESID 439 (C): H 8.357 8.357 7.676 0.681 RESID 440 (R): N 117.200 117.200 116.340 0.860 RESID 440 (R): HA 3.968 3.968 4.188 -0.220 RESID 440 (R): C 175.253 175.253 175.627 -0.374 RESID 440 (R): CA 56.900 56.900 56.854 0.046 RESID 440 (R): CB 26.041 26.041 27.662 -1.621 RESID 440 (R): H 8.065 8.065 8.117 -0.052 RESID 441 (T): N 122.400 122.400 112.300 10.100 RESID 441 (T): HA 4.371 4.371 4.605 -0.234 RESID 441 (T): C 173.702 173.702 173.337 0.365 RESID 441 (T): CA 63.194 63.194 59.517 3.676 RESID 441 (T): CB 68.933 68.933 69.459 -0.526 RESID 441 (T): H 8.643 8.643 7.413 1.230 RESID 442 (P): HA 4.147 4.147 4.451 -0.304 RESID 442 (P): C 176.215 176.215 176.023 0.192 RESID 442 (P): CA 64.197 64.197 62.698 1.499 RESID 442 (P): CB 32.044 32.044 31.006 1.038 RESID 443 (T): N 122.932 122.932 121.887 1.045 RESID 443 (T): HA 4.665 4.665 4.484 0.181 RESID 443 (T): C 172.133 172.133 174.591 -2.458 RESID 443 (T): CA 62.566 62.566 62.491 0.075 RESID 443 (T): CB 71.562 71.562 70.052 1.510 RESID 443 (T): H 9.116 9.116 8.680 0.436 RESID 444 (E): N 126.390 126.390 125.955 0.435 RESID 444 (E): HA 4.942 4.942 4.449 0.493 RESID 444 (E): C 175.292 175.292 176.111 -0.819 RESID 444 (E): CA 55.049 55.049 56.438 -1.389 RESID 444 (E): CB 31.861 31.861 30.743 1.118 RESID 444 (E): H 8.720 8.720 8.698 0.022 RESID 445 (R): N 123.505 123.505 122.545 0.960 RESID 445 (R): HA 3.711 3.711 4.478 -0.767 RESID 445 (R): C 175.289 175.289 175.574 -0.285 RESID 445 (R): CA 55.856 55.856 55.635 0.222 RESID 445 (R): CB 30.675 30.675 31.620 -0.945 RESID 445 (R): H 8.157 8.157 8.425 -0.268 RESID 446 (D): N 126.800 126.800 122.037 4.763 RESID 446 (D): HA 4.641 4.641 4.623 0.018 RESID 446 (D): C 176.020 176.020 176.352 -0.332 RESID 446 (D): CA 52.952 52.952 53.424 -0.472 RESID 446 (D): CB 41.400 41.400 42.827 -1.427 RESID 446 (D): H 8.476 8.476 8.327 0.149 RESID 447 (G): N 111.262 111.262 108.355 2.907 RESID 447 (G): C 174.073 174.073 173.611 0.462 RESID 447 (G): CA 45.832 45.832 45.062 0.770 RESID 447 (G): H 8.056 8.056 8.240 -0.184 RESID 448 (G): N 108.655 108.655 110.728 -2.073 RESID 448 (G): C 174.020 174.020 173.691 0.329 RESID 448 (G): CA 45.267 45.267 45.757 -0.490 RESID 448 (G): H 8.380 8.380 8.134 0.246 RESID 449 (C): N 120.628 120.628 121.001 -0.373 RESID 449 (C): HA 3.997 3.997 4.831 -0.834 RESID 449 (C): C 174.855 174.855 175.549 -0.694 RESID 449 (C): CA 59.291 59.291 57.693 1.598 RESID 449 (C): CB 28.000 28.000 26.856 1.144 RESID 449 (C): H 7.832 7.832 8.554 -0.722 RESID 450 (M): N 123.947 123.947 114.781 9.166 RESID 450 (M): HA 4.551 4.551 3.823 0.728 RESID 450 (M): C 174.658 174.658 173.389 1.269 RESID 450 (M): CA 54.970 54.970 56.486 -1.516 RESID 450 (M): CB 34.100 34.100 31.045 3.055 RESID 450 (M): H 8.916 8.916 7.500 1.416 RESID 451 (H): N 120.490 120.490 118.793 1.697 RESID 451 (H): HA 3.679 3.679 4.658 -0.979 RESID 451 (H): C 172.443 172.443 173.771 -1.328 RESID 451 (H): CA 53.812 53.812 54.595 -0.783 RESID 451 (H): CB 28.900 28.900 30.269 -1.369 RESID 451 (H): H 7.557 7.557 7.821 -0.264 RESID 452 (M): N 128.800 128.800 127.343 1.457 RESID 452 (M): HA 4.320 4.320 4.655 -0.335 RESID 452 (M): C 175.479 175.479 173.612 1.867 RESID 452 (M): CA 52.589 52.589 53.584 -0.995 RESID 452 (M): CB 28.074 28.074 34.033 -5.959 RESID 452 (M): H 9.087 9.087 7.825 1.262 RESID 453 (V): N 122.200 122.200 120.425 1.775 RESID 453 (V): HA 4.794 4.794 4.776 0.018 RESID 453 (V): C 175.476 175.476 174.523 0.953 RESID 453 (V): CA 61.380 61.380 59.162 2.218 RESID 453 (V): CB 33.089 33.089 34.966 -1.877 RESID 453 (V): H 8.016 8.016 8.015 0.001 RESID 454 (C): N 130.353 130.353 123.831 6.522 RESID 454 (C): HA 4.595 4.595 4.801 -0.206 RESID 454 (C): C 177.833 177.833 175.242 2.591 RESID 454 (C): CA 61.571 61.571 59.814 1.757 RESID 454 (C): CB 32.045 32.045 26.635 5.410 RESID 454 (C): H 8.989 8.989 9.135 -0.146 RESID 455 (T): N 119.000 119.000 124.110 -5.110 RESID 455 (T): HA 4.393 4.393 4.367 0.026 RESID 455 (T): C 175.264 175.264 173.539 1.725 RESID 455 (T): CA 61.644 61.644 62.346 -0.702 RESID 455 (T): CB 69.400 69.400 68.484 0.916 RESID 455 (T): H 8.533 8.533 8.682 -0.149 RESID 456 (R): N 128.900 128.900 129.070 -0.170 RESID 456 (R): HA 4.225 4.225 4.612 -0.387 RESID 456 (R): C 177.782 177.782 175.247 2.535 RESID 456 (R): CA 56.950 56.950 53.742 3.208 RESID 456 (R): CB 30.050 30.050 33.527 -3.477 RESID 456 (R): H 9.036 9.036 7.888 1.148 RESID 457 (A): N 133.152 133.152 128.707 4.445 RESID 457 (A): HA 4.146 4.146 4.297 -0.151 RESID 457 (A): C 178.757 178.757 177.631 1.126 RESID 457 (A): CA 53.929 53.929 52.982 0.947 RESID 457 (A): CB 17.710 17.710 17.584 0.126 RESID 457 (A): H 9.042 9.042 8.875 0.167 RESID 458 (G): N 111.200 111.200 110.038 1.162 RESID 458 (G): C 173.558 173.558 174.717 -1.159 RESID 458 (G): CA 45.436 45.436 44.918 0.518 RESID 458 (G): H 8.830 8.830 8.464 0.366 RESID 459 (C): N 123.040 123.040 120.799 2.241 RESID 459 (C): HA 4.622 4.622 4.972 -0.350 RESID 459 (C): C 176.591 176.591 176.140 0.451 RESID 459 (C): CA 60.499 60.499 59.962 0.537 RESID 459 (C): CB 30.174 30.174 28.851 1.323 RESID 459 (C): H 8.042 8.042 8.243 -0.201 RESID 460 (G): N 104.500 104.500 109.910 -5.410 RESID 460 (G): C 173.716 173.716 174.119 -0.403 RESID 460 (G): CA 46.008 46.008 45.647 0.361 RESID 460 (G): H 7.705 7.705 8.186 -0.481 RESID 461 (F): N 124.949 124.949 121.334 3.615 RESID 461 (F): HA 4.580 4.580 4.511 0.069 RESID 461 (F): C 174.447 174.447 174.564 -0.117 RESID 461 (F): CA 59.946 59.946 58.233 1.713 RESID 461 (F): CB 41.300 41.300 40.286 1.014 RESID 461 (F): H 8.947 8.947 7.715 1.232 RESID 462 (E): N 125.272 125.272 127.564 -2.292 RESID 462 (E): HA 5.721 5.721 4.603 1.118 RESID 462 (E): C 176.067 176.067 175.574 0.493 RESID 462 (E): CA 54.624 54.624 56.156 -1.532 RESID 462 (E): CB 31.255 31.255 31.272 -0.017 RESID 462 (E): H 7.799 7.799 8.502 -0.703 RESID 463 (W): N 121.524 121.524 120.281 1.243 RESID 463 (W): HA 5.506 5.506 5.338 0.168 RESID 463 (W): C 172.844 172.844 174.162 -1.318 RESID 463 (W): CA 53.771 53.771 55.093 -1.322 RESID 463 (W): CB 31.736 31.736 30.793 0.943 RESID 463 (W): H 9.300 9.300 8.201 1.099 RESID 464 (C): N 120.868 120.868 120.562 0.306 RESID 464 (C): HA 5.416 5.416 4.368 1.048 RESID 464 (C): C 177.213 177.213 176.192 1.021 RESID 464 (C): CA 57.776 57.776 59.642 -1.866 RESID 464 (C): CB 32.930 32.930 29.042 3.888 RESID 464 (C): H 8.752 8.752 8.744 0.008 RESID 465 (W): N 131.209 131.209 127.687 3.522 RESID 465 (W): HA 4.427 4.427 4.228 0.199 RESID 465 (W): C 176.051 176.051 176.095 -0.044 RESID 465 (W): CA 60.763 60.763 60.138 0.625 RESID 465 (W): CB 31.126 31.126 29.768 1.358 RESID 465 (W): H 9.809 9.809 8.005 1.804 RESID 466 (V): N 118.233 118.233 116.716 1.517 RESID 466 (V): HA 3.624 3.624 3.407 0.217 RESID 466 (V): C 178.943 178.943 176.388 2.555 RESID 466 (V): CA 65.602 65.602 64.324 1.278 RESID 466 (V): CB 33.172 33.172 32.220 0.952 RESID 466 (V): H 8.627 8.627 7.387 1.240 RESID 467 (C): HA 3.431 3.431 4.766 -1.335 RESID 467 (C): CA 56.999 56.999 56.398 0.601 RESID 467 (C): CB 31.870 31.870 26.170 5.700 RESID 467 (C): H 7.820 7.820 7.881 -0.061 RESID 468 (Q): HA 4.036 4.036 4.999 -0.963 RESID 468 (Q): CA 58.051 58.051 55.836 2.215 RESID 468 (Q): CB 26.476 26.476 28.312 -1.836 RESID 469 (T): HA 4.685 4.685 4.395 0.290 RESID 469 (T): C 173.351 173.351 172.237 1.114 RESID 469 (T): CA 59.176 59.176 61.305 -2.129 RESID 469 (T): CB 71.775 71.775 70.470 1.305 RESID 470 (E): N 120.940 120.940 123.587 -2.647 RESID 470 (E): HA 4.293 4.293 4.381 -0.088 RESID 470 (E): C 175.539 175.539 175.214 0.325 RESID 470 (E): CA 57.015 57.015 56.932 0.083 RESID 470 (E): CB 29.965 29.965 29.558 0.407 RESID 470 (E): H 8.912 8.912 8.385 0.527 RESID 471 (W): N 126.998 126.998 125.634 1.364 RESID 471 (W): HA 4.293 4.293 4.848 -0.555 RESID 471 (W): C 175.408 175.408 175.453 -0.045 RESID 471 (W): CA 58.220 58.220 56.469 1.750 RESID 471 (W): CB 29.500 29.500 32.833 -3.333 RESID 471 (W): H 8.350 8.350 7.997 0.353 RESID 472 (T): N 117.480 117.480 113.527 3.953 RESID 472 (T): HA 4.444 4.444 4.244 0.200 RESID 472 (T): CA 58.930 58.930 62.215 -3.285 RESID 472 (T): H 8.069 8.069 8.463 -0.395 RESID 473 (R): HA 3.773 3.773 4.243 -0.470 RESID 473 (R): C 178.053 178.053 177.271 0.782 RESID 473 (R): CA 58.088 58.088 57.571 0.517 RESID 473 (R): CB 29.426 29.426 29.991 -0.566 RESID 474 (D): N 119.900 119.900 121.274 -1.374 RESID 474 (D): HA 4.215 4.215 4.247 -0.032 RESID 474 (D): C 178.197 178.197 177.484 0.713 RESID 474 (D): CA 56.802 56.802 56.832 -0.030 RESID 474 (D): CB 40.182 40.182 40.237 -0.055 RESID 474 (D): H 7.718 7.718 8.436 -0.718 RESID 475 (C): N 121.000 121.000 117.701 3.299 RESID 475 (C): HA 3.367 3.367 4.132 -0.765 RESID 475 (C): CA 64.533 64.533 60.214 4.319 RESID 475 (C): CB 29.092 29.092 25.539 3.553 RESID 475 (C): H 6.953 6.953 7.960 -1.007 RESID 476 (M): HA 4.021 4.021 4.109 -0.088 RESID 476 (M): CA 58.010 58.010 58.597 -0.587 RESID 476 (M): CB 32.550 32.550 32.041 0.509 RESID 477 (G): N 111.938 111.938 103.809 8.129 RESID 477 (G): C 174.406 174.406 175.049 -0.643 RESID 477 (G): CA 45.616 45.616 45.389 0.227 RESID 477 (G): H 9.155 9.155 7.699 1.456 RESID 478 (A): N 121.900 121.900 123.783 -1.883 RESID 478 (A): HA 4.291 4.291 4.181 0.110 RESID 478 (A): C 178.196 178.196 178.115 0.081 RESID 478 (A): CA 53.440 53.440 54.440 -1.000 RESID 478 (A): CB 20.390 20.390 19.180 1.210 RESID 478 (A): H 7.347 7.347 7.504 -0.157 RESID 479 (H): N 115.200 115.200 109.746 5.454 RESID 479 (H): HA 4.903 4.903 4.867 0.036 RESID 479 (H): C 173.325 173.325 176.028 -2.703 RESID 479 (H): CA 54.526 54.526 55.564 -1.038 RESID 479 (H): CB 27.600 27.600 30.270 -2.670 RESID 479 (H): H 8.297 8.297 7.682 0.615 RESID 480 (W): N 121.780 121.780 122.264 -0.484 RESID 480 (W): HA 4.295 4.295 4.354 -0.059 RESID 480 (W): C 175.568 175.568 176.673 -1.105 RESID 480 (W): CA 58.358 58.358 59.616 -1.258 RESID 480 (W): CB 29.550 29.550 29.807 -0.257 RESID 480 (W): H 8.081 8.081 7.785 0.296 RESID 481 (F): HA 4.845 4.845 4.489 0.356 RESID 481 (F): C 175.126 175.126 174.908 0.218 RESID 481 (F): CA 56.471 56.471 58.667 -2.196 RESID 481 (F): CB 41.006 41.006 38.464 2.542 N HA C CA CB H RESID 344 (Y): -0.430 -0.269 0.749 0.543 -1.580 -0.212 RESID 345 (V): -5.471 -0.118 0.564 0.168 1.444 -0.242 RESID 346 (L): -0.078 -0.493 1.130 0.499 0.138 -0.317 RESID 347 (Q): 3.026 -0.157 0.797 0.526 -0.456 0.474 RESID 348 (A): -2.093 -0.485 1.551 0.391 -1.039 -0.432 RESID 349 (G): 1.125 ----- 2.109 -0.167 ----- 0.180 RESID 350 (G): -1.934 ----- -0.488 -0.077 ----- -0.122 RESID 351 (V): -1.142 -0.417 -0.904 1.031 0.157 -0.128 RESID 352 (L): 6.166 0.046 0.373 -0.304 -2.834 -0.017 RESID 353 (C): 3.551 -0.032 1.913 -0.301 4.673 0.242 RESID 354 (P): ----- 0.374 1.298 -0.808 1.158 ----- RESID 355 (Q): 7.421 -0.181 0.532 1.773 -0.994 1.634 RESID 357 (G): ----- ----- -1.644 -0.045 ----- ----- RESID 358 (C): 3.301 -0.090 -0.172 0.445 0.860 0.037 RESID 359 (G): -4.967 ----- -0.825 -0.211 ----- -0.218 RESID 360 (M): 1.051 0.045 -1.402 -1.425 -0.796 0.623 RESID 361 (G): 3.158 ----- 0.846 1.291 ----- 0.309 RESID 362 (L): 1.495 -0.217 0.597 1.037 -0.461 0.035 RESID 363 (L): -1.834 0.004 0.063 0.753 -0.915 -0.192 RESID 364 (V): -6.143 0.084 1.098 -0.674 1.511 -0.748 RESID 365 (E): -0.210 -0.025 -0.650 0.985 0.569 0.477 RESID 366 (P): ----- -0.059 0.751 0.012 0.206 ----- RESID 367 (D): -1.144 -0.180 -0.634 0.137 -1.086 0.047 RESID 368 (C): -1.275 0.038 0.234 0.935 -1.871 -0.153 RESID 369 (R): ----- -0.147 -0.694 2.977 2.336 ----- RESID 370 (K): -2.205 -0.300 -0.656 1.476 2.070 0.297 RESID 371 (V): 2.520 0.015 -1.217 -0.749 2.312 0.835 RESID 372 (T): -0.760 0.329 0.206 -0.542 -1.319 0.082 RESID 373 (C): 5.265 0.245 0.500 -0.710 3.364 -0.216 RESID 374 (Q): 1.777 -0.207 0.157 0.559 1.185 -0.639 RESID 375 (N): 0.312 0.026 -0.423 0.191 -0.118 0.682 RESID 376 (G): 1.252 ----- 1.296 0.531 ----- -0.683 RESID 377 (C): 10.298 -0.038 1.365 3.414 6.942 1.391 RESID 378 (G): 1.777 ----- 0.368 0.474 ----- 0.600 RESID 379 (Y): -0.205 -0.311 -1.272 2.579 -2.268 1.144 RESID 380 (V): 0.900 0.663 1.349 -1.256 1.742 -0.598 RESID 381 (F): 0.724 0.122 -0.384 -0.084 1.731 1.617 RESID 382 (C): 0.093 0.200 1.144 0.311 2.012 0.290 RESID 383 (R): 8.819 -0.187 -1.860 -0.045 0.631 0.822 RESID 384 (N): 1.840 -0.108 1.213 1.799 -0.550 0.177 RESID 385 (C): 2.159 0.225 2.688 1.539 2.364 0.096 RESID 386 (L): 0.198 -0.474 -1.365 2.845 -3.413 -0.006 RESID 387 (Q): -1.612 0.354 -1.741 -1.624 1.307 0.391 RESID 388 (G): -0.321 ----- -0.455 1.205 ----- 0.453 RESID 389 (Y): 4.782 -0.432 -1.123 4.275 0.336 -0.299 RESID 390 (H): -5.198 -0.051 -0.578 -1.912 0.032 -2.197 RESID 391 (I): -3.699 0.108 1.540 -0.255 2.611 -0.095 RESID 392 (G): -3.760 ----- 0.801 0.615 ----- 0.331 RESID 393 (E): -1.240 -0.500 1.035 1.323 -1.909 -0.109 RESID 394 (C): 2.816 -0.898 0.232 1.192 2.879 -0.072 RESID 395 (L): 1.143 -0.162 -0.739 -0.892 0.061 0.378 RESID 396 (P): ----- -0.386 0.272 1.179 -0.427 ----- RESID 397 (E): 3.696 0.073 0.215 -0.206 0.504 0.042 RESID 398 (G): 1.959 ----- 1.344 0.499 ----- 0.215 RESID 399 (T): -0.153 -0.529 1.893 0.971 -0.461 -0.748 RESID 400 (G): -0.071 ----- 1.292 -0.529 ----- 0.137 RESID 401 (A): -1.128 -0.464 0.942 0.819 -0.281 -0.021 RESID 402 (S): -4.885 -0.127 0.899 0.155 -1.264 -0.321 RESID 403 (A): -2.541 -0.076 0.683 0.291 0.110 0.023 RESID 404 (T): -3.070 ----- 1.004 0.482 -0.071 -0.257 RESID 405 (N): -3.077 ----- ----- ----- ----- -0.162 RESID 407 (C): ----- -0.180 -0.521 -0.194 -0.069 ----- RESID 408 (E): 3.695 ----- 0.845 -0.486 0.629 -0.213 RESID 409 (Y): 2.504 -0.020 0.264 -0.702 -1.168 -0.113 RESID 410 (T): 2.615 0.084 1.797 -0.255 -0.506 1.253 RESID 411 (V): 3.681 -0.384 0.606 1.364 -1.403 0.056 RESID 412 (D): 0.293 0.019 ----- -0.387 0.246 0.165 RESID 413 (P): ----- -0.024 1.252 1.087 0.002 ----- RESID 414 (N): -6.056 -0.220 0.281 1.113 -1.117 -0.015 RESID 415 (R): -2.810 -0.402 1.083 1.468 -0.141 -0.706 RESID 416 (A): 1.465 ----- 1.171 1.284 -0.947 -0.390 RESID 417 (A): -2.290 -0.355 1.787 1.189 -1.193 -0.308 RESID 418 (E): 0.770 -0.448 1.356 0.453 -0.528 -0.361 RESID 419 (A): -1.484 -0.360 0.239 0.323 -1.007 -0.105 RESID 420 (R): -1.771 -0.211 0.116 0.459 -0.138 -0.049 RESID 421 (W): 0.364 0.002 0.606 0.182 -0.523 -0.510 RESID 422 (D): 0.039 0.064 0.086 -1.274 0.467 -0.279 RESID 423 (E): -1.332 -0.172 0.896 0.646 0.048 0.064 RESID 424 (A): 1.517 -0.345 1.648 1.776 -1.849 0.654 RESID 425 (S): -1.270 -0.078 -0.020 0.353 -0.499 -0.352 RESID 426 (N): 1.671 0.300 0.744 -0.034 2.740 -0.136 RESID 427 (V): -0.769 0.250 -0.100 -0.796 1.028 -0.028 RESID 428 (T): -4.619 -0.096 0.384 -0.126 0.344 -0.033 RESID 429 (I): 0.133 -0.143 0.382 -0.073 -0.581 -0.186 RESID 430 (K): -0.590 -0.021 0.703 0.442 -0.026 0.023 RESID 431 (V): 0.722 0.149 ----- -0.028 0.240 -0.072 RESID 432 (S): ----- -0.126 -0.549 0.403 0.623 ----- RESID 433 (T): 1.996 0.626 0.543 0.284 0.748 0.352 RESID 434 (K): 1.524 -0.212 -0.796 1.510 1.884 0.319 RESID 435 (P): ----- -0.159 -1.323 -1.603 -0.547 ----- RESID 436 (C): 1.331 -0.839 1.724 0.472 4.013 -0.570 RESID 437 (P): ----- -0.255 -2.188 0.145 1.286 ----- RESID 438 (K): 0.281 -0.035 -0.222 1.075 -0.090 0.791 RESID 439 (C): 3.007 0.114 1.685 1.585 2.490 0.681 RESID 440 (R): 0.860 -0.220 -0.374 0.046 -1.621 -0.052 RESID 441 (T): 10.100 -0.234 0.365 3.676 -0.526 1.230 RESID 442 (P): ----- -0.304 0.192 1.499 1.038 ----- RESID 443 (T): 1.045 0.181 -2.458 0.075 1.510 0.436 RESID 444 (E): 0.435 0.493 -0.819 -1.389 1.118 0.022 RESID 445 (R): 0.960 -0.767 -0.285 0.222 -0.945 -0.268 RESID 446 (D): 4.763 0.018 -0.332 -0.472 -1.427 0.149 RESID 447 (G): 2.907 ----- 0.462 0.770 ----- -0.184 RESID 448 (G): -2.073 ----- 0.329 -0.490 ----- 0.246 RESID 449 (C): -0.373 -0.834 -0.694 1.598 1.144 -0.722 RESID 450 (M): 9.166 0.728 1.269 -1.516 3.055 1.416 RESID 451 (H): 1.697 -0.979 -1.328 -0.783 -1.369 -0.264 RESID 452 (M): 1.457 -0.335 1.867 -0.995 -5.959 1.262 RESID 453 (V): 1.775 0.018 0.953 2.218 -1.877 0.001 RESID 454 (C): 6.522 -0.206 2.591 1.757 5.410 -0.146 RESID 455 (T): -5.110 0.026 1.725 -0.702 0.916 -0.149 RESID 456 (R): -0.170 -0.387 2.535 3.208 -3.477 1.148 RESID 457 (A): 4.445 -0.151 1.126 0.947 0.126 0.167 RESID 458 (G): 1.162 ----- -1.159 0.518 ----- 0.366 RESID 459 (C): 2.241 -0.350 0.451 0.537 1.323 -0.201 RESID 460 (G): -5.410 ----- -0.403 0.361 ----- -0.481 RESID 461 (F): 3.615 0.069 -0.117 1.713 1.014 1.232 RESID 462 (E): -2.292 1.118 0.493 -1.532 -0.017 -0.703 RESID 463 (W): 1.243 0.168 -1.318 -1.322 0.943 1.099 RESID 464 (C): 0.306 1.048 1.021 -1.866 3.888 0.008 RESID 465 (W): 3.522 0.199 -0.044 0.625 1.358 1.804 RESID 466 (V): 1.517 0.217 2.555 1.278 0.952 1.240 RESID 467 (C): ----- -1.335 ----- 0.601 5.700 -0.061 RESID 468 (Q): ----- -0.963 ----- 2.215 -1.836 ----- RESID 469 (T): ----- 0.290 1.114 -2.129 1.305 ----- RESID 470 (E): -2.647 -0.088 0.325 0.083 0.407 0.527 RESID 471 (W): 1.364 -0.555 -0.045 1.750 -3.333 0.353 RESID 472 (T): 3.953 0.200 ----- -3.285 ----- -0.395 RESID 473 (R): ----- -0.470 0.782 0.517 -0.566 ----- RESID 474 (D): -1.374 -0.032 0.713 -0.030 -0.055 -0.718 RESID 475 (C): 3.299 -0.765 ----- 4.319 3.553 -1.007 RESID 476 (M): ----- -0.088 ----- -0.587 0.509 ----- RESID 477 (G): 8.129 ----- -0.643 0.227 ----- 1.456 RESID 478 (A): -1.883 0.110 0.081 -1.000 1.210 -0.157 RESID 479 (H): 5.454 0.036 -2.703 -1.038 -2.670 0.615 RESID 480 (W): -0.484 -0.059 -1.105 -1.258 -0.257 0.296 RESID 481 (F): ----- 0.356 0.218 -2.196 2.542 ----- DATA CS_STAT_INFO N RMS: 3.322 ppm Count: 120 Average Difference: -0.726 +/- 3.255 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 146 Average Difference: 0.081 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 129 Average Difference: -0.320 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 136 Average Difference: -0.364 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.915 ppm Count: 119 Average Difference: -0.332 +/- 1.894 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 121 Average Difference: -0.117 +/- 0.611 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 343 (E): N 121.045 121.045 125.063 -4.018 RESID 343 (E): HA 4.165 4.165 4.411 -0.246 RESID 343 (E): C 176.529 176.529 175.570 0.959 RESID 343 (E): CA 57.162 57.162 55.592 1.570 RESID 343 (E): CB 30.204 30.204 29.279 0.925 RESID 343 (E): H 8.293 8.293 8.581 -0.288 RESID 344 (Y): N 121.000 121.000 120.077 0.923 RESID 344 (Y): HA 4.538 4.538 4.870 -0.332 RESID 344 (Y): C 175.897 175.897 175.063 0.834 RESID 344 (Y): CA 58.179 58.179 57.303 0.876 RESID 344 (Y): CB 38.600 38.600 38.885 -0.285 RESID 344 (Y): H 8.040 8.040 7.789 0.251 RESID 345 (V): N 121.900 121.900 125.252 -3.352 RESID 345 (V): HA 3.939 3.939 4.017 -0.078 RESID 345 (V): C 176.143 176.143 176.080 0.063 RESID 345 (V): CA 62.867 62.867 62.348 0.519 RESID 345 (V): CB 32.799 32.799 32.393 0.406 RESID 345 (V): H 7.856 7.856 8.669 -0.813 RESID 346 (L): N 124.950 124.950 115.768 9.182 RESID 346 (L): HA 4.243 4.243 4.038 0.205 RESID 346 (L): C 177.747 177.747 176.194 1.553 RESID 346 (L): CA 55.500 55.500 55.300 0.201 RESID 346 (L): CB 42.252 42.252 40.787 1.465 RESID 346 (L): H 8.127 8.127 7.911 0.216 RESID 347 (Q): N 121.452 121.452 119.472 1.980 RESID 347 (Q): HA 4.286 4.286 4.470 -0.184 RESID 347 (Q): C 175.833 175.833 175.914 -0.081 RESID 347 (Q): CA 55.988 55.988 55.441 0.547 RESID 347 (Q): CB 29.375 29.375 29.640 -0.265 RESID 347 (Q): H 8.270 8.270 7.948 0.322 RESID 348 (A): N 124.466 124.466 125.784 -1.318 RESID 348 (A): HA 4.321 4.321 4.874 -0.553 RESID 348 (A): C 177.929 177.929 176.961 0.968 RESID 348 (A): CA 52.703 52.703 51.597 1.105 RESID 348 (A): CB 19.002 19.002 20.226 -1.224 RESID 348 (A): H 8.227 8.227 8.576 -0.349 RESID 349 (G): N 108.193 108.193 106.289 1.904 RESID 349 (G): C 174.269 174.269 173.436 0.833 RESID 349 (G): CA 45.227 45.227 44.733 0.494 RESID 349 (G): H 8.298 8.298 8.446 -0.148 RESID 350 (G): N 108.073 108.073 107.528 0.545 RESID 350 (G): C 172.979 172.979 172.553 0.426 RESID 350 (G): CA 44.935 44.935 43.748 1.187 RESID 350 (G): H 8.156 8.156 7.706 0.450 RESID 351 (V): N 119.058 119.058 119.860 -0.802 RESID 351 (V): HA 4.416 4.416 4.709 -0.293 RESID 351 (V): C 173.412 173.412 174.643 -1.231 RESID 351 (V): CA 60.663 60.663 59.493 1.169 RESID 351 (V): CB 34.866 34.866 35.237 -0.371 RESID 351 (V): H 8.541 8.541 8.955 -0.414 RESID 352 (L): N 125.800 125.800 121.431 4.369 RESID 352 (L): HA 4.765 4.765 4.654 0.111 RESID 352 (L): C 176.218 176.218 175.506 0.712 RESID 352 (L): CA 53.341 53.341 53.179 0.162 RESID 352 (L): CB 42.706 42.706 44.047 -1.341 RESID 352 (L): H 8.151 8.151 8.315 -0.164 RESID 353 (C): N 126.825 126.825 122.797 4.028 RESID 353 (C): HA 4.107 4.107 4.206 -0.099 RESID 353 (C): C 176.655 176.655 174.699 1.956 RESID 353 (C): CA 57.731 57.731 56.984 0.747 RESID 353 (C): CB 31.865 31.865 27.092 4.773 RESID 353 (C): H 8.794 8.794 8.542 0.252 RESID 354 (P): HA 4.420 4.420 4.124 0.296 RESID 354 (P): C 177.512 177.512 176.154 1.358 RESID 354 (P): CA 62.992 62.992 63.912 -0.920 RESID 354 (P): CB 32.567 32.567 31.441 1.126 RESID 355 (Q): N 126.800 126.800 119.577 7.223 RESID 355 (Q): HA 4.275 4.275 4.520 -0.245 RESID 355 (Q): C 175.516 175.516 174.959 0.557 RESID 355 (Q): CA 54.793 54.793 52.824 1.969 RESID 355 (Q): CB 28.547 28.547 29.090 -0.543 RESID 355 (Q): H 9.033 9.033 7.433 1.600 RESID 357 (G): C 173.229 173.229 174.966 -1.737 RESID 357 (G): CA 45.254 45.254 44.722 0.532 RESID 358 (C): N 123.500 123.500 120.279 3.221 RESID 358 (C): HA 4.533 4.533 4.470 0.063 RESID 358 (C): C 176.157 176.157 176.452 -0.295 RESID 358 (C): CA 60.268 60.268 60.129 0.139 RESID 358 (C): CB 29.375 29.375 28.083 1.292 RESID 358 (C): H 7.720 7.720 7.640 0.080 RESID 359 (G): N 104.400 104.400 109.074 -4.674 RESID 359 (G): C 174.080 174.080 175.347 -1.267 RESID 359 (G): CA 46.064 46.064 46.321 -0.257 RESID 359 (G): H 7.756 7.756 8.358 -0.602 RESID 360 (M): N 121.300 121.300 119.603 1.697 RESID 360 (M): HA 4.343 4.343 4.307 0.036 RESID 360 (M): C 175.641 175.641 177.532 -1.891 RESID 360 (M): CA 55.923 55.923 56.525 -0.602 RESID 360 (M): CB 33.091 33.091 33.573 -0.482 RESID 360 (M): H 8.229 8.229 7.613 0.616 RESID 361 (G): N 109.000 109.000 106.897 2.103 RESID 361 (G): C 173.774 173.774 173.442 0.332 RESID 361 (G): CA 45.838 45.838 44.383 1.455 RESID 361 (G): H 8.347 8.347 7.929 0.418 RESID 362 (L): N 126.725 126.725 124.368 2.357 RESID 362 (L): HA 4.675 4.675 4.830 -0.155 RESID 362 (L): C 175.865 175.865 176.543 -0.678 RESID 362 (L): CA 54.190 54.190 53.133 1.057 RESID 362 (L): CB 44.050 44.050 44.072 -0.021 RESID 362 (L): H 8.935 8.935 8.909 0.026 RESID 363 (L): N 123.742 123.742 125.108 -1.366 RESID 363 (L): HA 4.677 4.677 4.484 0.193 RESID 363 (L): C 176.162 176.162 175.046 1.116 RESID 363 (L): CA 54.342 54.342 54.633 -0.291 RESID 363 (L): CB 42.210 42.210 42.377 -0.167 RESID 363 (L): H 8.481 8.481 8.651 -0.170 RESID 364 (V): N 120.980 120.980 127.772 -6.792 RESID 364 (V): HA 4.397 4.397 4.276 0.121 RESID 364 (V): C 175.592 175.592 174.037 1.555 RESID 364 (V): CA 60.460 60.460 60.636 -0.177 RESID 364 (V): CB 34.125 34.125 32.389 1.736 RESID 364 (V): H 8.155 8.155 7.973 0.182 RESID 365 (E): N 126.950 126.950 126.634 0.316 RESID 365 (E): HA 4.610 4.610 4.788 -0.178 RESID 365 (E): C 175.427 175.427 176.269 -0.842 RESID 365 (E): CA 54.551 54.551 52.769 1.782 RESID 365 (E): CB 29.780 29.780 29.923 -0.143 RESID 365 (E): H 8.900 8.900 8.099 0.801 RESID 366 (P): HA 4.262 4.262 4.362 -0.100 RESID 366 (P): C 177.013 177.013 176.955 0.058 RESID 366 (P): CA 64.463 64.463 64.952 -0.489 RESID 366 (P): CB 32.048 32.048 31.965 0.083 RESID 367 (D): N 115.459 115.459 117.273 -1.814 RESID 367 (D): HA 4.495 4.495 4.611 -0.116 RESID 367 (D): C 175.123 175.123 175.611 -0.488 RESID 367 (D): CA 54.503 54.503 54.812 -0.309 RESID 367 (D): CB 40.123 40.123 40.387 -0.264 RESID 367 (D): H 8.439 8.439 8.621 -0.182 RESID 368 (C): N 118.700 118.700 120.104 -1.404 RESID 368 (C): HA 4.570 4.570 4.600 -0.030 RESID 368 (C): C 173.806 173.806 173.774 0.032 RESID 368 (C): CA 58.581 58.581 58.422 0.159 RESID 368 (C): CB 28.450 28.450 28.543 -0.092 RESID 368 (C): H 7.515 7.515 7.977 -0.462 RESID 369 (R): HA 4.265 4.265 4.617 -0.352 RESID 369 (R): C 174.908 174.908 175.904 -0.996 RESID 369 (R): CA 57.669 57.669 54.977 2.692 RESID 369 (R): CB 32.274 32.274 30.860 1.414 RESID 370 (K): N 121.022 121.022 119.771 1.251 RESID 370 (K): HA 4.170 4.170 4.790 -0.620 RESID 370 (K): C 174.868 174.868 174.429 0.439 RESID 370 (K): CA 56.554 56.554 54.886 1.668 RESID 370 (K): CB 33.140 33.140 33.228 -0.088 RESID 370 (K): H 7.740 7.740 7.685 0.055 RESID 371 (V): N 128.362 128.362 125.412 2.950 RESID 371 (V): HA 4.133 4.133 4.035 0.098 RESID 371 (V): C 173.402 173.402 174.427 -1.025 RESID 371 (V): CA 60.777 60.777 61.056 -0.279 RESID 371 (V): CB 33.000 33.000 31.689 1.310 RESID 371 (V): H 8.647 8.647 8.336 0.311 RESID 372 (T): N 119.667 119.667 122.758 -3.091 RESID 372 (T): HA 5.032 5.032 4.778 0.254 RESID 372 (T): C 174.339 174.339 173.605 0.734 RESID 372 (T): CA 60.881 60.881 61.071 -0.190 RESID 372 (T): CB 70.471 70.471 71.736 -1.264 RESID 372 (T): H 8.087 8.087 8.180 -0.093 RESID 373 (C): N 132.554 132.554 125.659 6.895 RESID 373 (C): HA 4.802 4.802 4.547 0.255 RESID 373 (C): C 176.791 176.791 176.398 0.393 RESID 373 (C): CA 58.504 58.504 59.384 -0.880 RESID 373 (C): CB 28.311 28.311 24.665 3.646 RESID 373 (C): H 9.322 9.322 9.390 -0.068 RESID 374 (Q): N 125.890 125.890 124.002 1.888 RESID 374 (Q): HA 4.000 4.000 4.176 -0.176 RESID 374 (Q): C 176.827 176.827 176.717 0.110 RESID 374 (Q): CA 58.300 58.300 58.131 0.169 RESID 374 (Q): CB 29.664 29.664 28.637 1.027 RESID 374 (Q): H 7.856 7.856 8.544 -0.688 RESID 375 (N): N 115.342 115.342 115.115 0.227 RESID 375 (N): HA 4.887 4.887 4.806 0.081 RESID 375 (N): C 174.049 174.049 174.804 -0.755 RESID 375 (N): CA 53.047 53.047 52.910 0.137 RESID 375 (N): CB 38.916 38.916 39.366 -0.450 RESID 375 (N): H 8.913 8.913 8.189 0.724 RESID 376 (G): N 109.098 109.098 107.456 1.642 RESID 376 (G): C 174.110 174.110 173.076 1.034 RESID 376 (G): CA 46.386 46.386 45.411 0.975 RESID 376 (G): H 7.162 7.162 7.628 -0.466 RESID 377 (C): N 132.546 132.546 122.207 10.339 RESID 377 (C): HA 4.764 4.764 4.675 0.089 RESID 377 (C): C 177.355 177.355 176.072 1.283 RESID 377 (C): CA 59.988 59.988 56.707 3.281 RESID 377 (C): CB 32.365 32.365 25.140 7.225 RESID 377 (C): H 9.800 9.800 8.407 1.393 RESID 378 (G): N 113.851 113.851 111.800 2.051 RESID 378 (G): C 173.404 173.404 172.955 0.449 RESID 378 (G): CA 45.863 45.863 45.834 0.029 RESID 378 (G): H 8.820 8.820 8.379 0.441 RESID 379 (Y): N 125.532 125.532 126.932 -1.400 RESID 379 (Y): HA 4.478 4.478 4.657 -0.179 RESID 379 (Y): C 173.661 173.661 174.111 -0.450 RESID 379 (Y): CA 59.180 59.180 56.870 2.310 RESID 379 (Y): CB 40.108 40.108 42.049 -1.941 RESID 379 (Y): H 9.054 9.054 8.045 1.009 RESID 380 (V): N 124.461 124.461 128.645 -4.184 RESID 380 (V): HA 4.818 4.818 4.680 0.138 RESID 380 (V): C 175.876 175.876 174.019 1.857 RESID 380 (V): CA 60.797 60.797 61.113 -0.316 RESID 380 (V): CB 32.610 32.610 33.030 -0.420 RESID 380 (V): H 7.238 7.238 8.028 -0.790 RESID 381 (F): N 124.588 124.588 124.647 -0.059 RESID 381 (F): HA 5.273 5.273 4.755 0.518 RESID 381 (F): C 173.242 173.242 173.681 -0.439 RESID 381 (F): CA 55.210 55.210 54.943 0.267 RESID 381 (F): CB 42.090 42.090 40.790 1.300 RESID 381 (F): H 9.424 9.424 7.289 2.135 RESID 382 (C): N 120.221 120.221 120.605 -0.384 RESID 382 (C): HA 4.902 4.902 4.564 0.338 RESID 382 (C): C 177.165 177.165 176.148 1.017 RESID 382 (C): CA 57.691 57.691 57.817 -0.126 RESID 382 (C): CB 32.475 32.475 29.777 2.697 RESID 382 (C): H 8.673 8.673 8.705 -0.032 RESID 383 (R): N 129.347 129.347 123.486 5.861 RESID 383 (R): HA 4.021 4.021 4.263 -0.242 RESID 383 (R): C 175.012 175.012 176.528 -1.516 RESID 383 (R): CA 58.686 58.686 57.804 0.881 RESID 383 (R): CB 30.900 30.900 29.980 0.920 RESID 383 (R): H 9.534 9.534 8.662 0.872 RESID 384 (N): N 117.772 117.772 117.357 0.415 RESID 384 (N): HA 4.708 4.708 4.714 -0.006 RESID 384 (N): C 175.656 175.656 174.571 1.085 RESID 384 (N): CA 55.778 55.778 53.845 1.933 RESID 384 (N): CB 39.475 39.475 40.146 -0.671 RESID 384 (N): H 8.840 8.840 8.328 0.512 RESID 385 (C): N 115.876 115.876 113.840 2.036 RESID 385 (C): HA 5.028 5.028 4.925 0.103 RESID 385 (C): C 175.703 175.703 173.761 1.942 RESID 385 (C): CA 58.112 58.112 57.015 1.097 RESID 385 (C): CB 32.359 32.359 30.163 2.196 RESID 385 (C): H 7.868 7.868 7.950 -0.082 RESID 386 (L): N 120.082 120.082 118.907 1.175 RESID 386 (L): HA 4.313 4.313 4.760 -0.447 RESID 386 (L): C 175.722 175.722 177.478 -1.756 RESID 386 (L): CA 57.009 57.009 54.184 2.825 RESID 386 (L): CB 38.412 38.412 42.283 -3.871 RESID 386 (L): H 8.514 8.514 8.211 0.303 RESID 387 (Q): N 117.579 117.579 120.093 -2.514 RESID 387 (Q): HA 4.776 4.776 4.249 0.527 RESID 387 (Q): C 175.299 175.299 176.902 -1.603 RESID 387 (Q): CA 54.017 54.017 56.478 -2.461 RESID 387 (Q): CB 30.307 30.307 27.964 2.343 RESID 387 (Q): H 8.248 8.248 7.687 0.561 RESID 388 (G): N 106.107 106.107 107.418 -1.311 RESID 388 (G): C 173.693 173.693 173.842 -0.149 RESID 388 (G): CA 46.180 46.180 45.166 1.014 RESID 388 (G): H 8.695 8.695 8.271 0.424 RESID 389 (Y): N 122.514 122.514 117.220 5.294 RESID 389 (Y): HA 3.658 3.658 4.263 -0.605 RESID 389 (Y): C 172.860 172.860 174.528 -1.668 RESID 389 (Y): CA 62.987 62.987 58.317 4.670 RESID 389 (Y): CB 38.052 38.052 36.926 1.126 RESID 389 (Y): H 7.923 7.923 8.159 -0.236 RESID 390 (H): N 120.080 120.080 122.964 -2.884 RESID 390 (H): HA 4.708 4.708 4.608 0.100 RESID 390 (H): C 173.235 173.235 174.683 -1.448 RESID 390 (H): CA 51.431 51.431 56.000 -4.569 RESID 390 (H): CB 31.900 31.900 31.192 0.708 RESID 390 (H): H 5.291 5.291 8.854 -3.563 RESID 391 (I): N 117.810 117.810 120.381 -2.571 RESID 391 (I): HA 4.116 4.116 4.210 -0.094 RESID 391 (I): C 178.208 178.208 176.180 2.028 RESID 391 (I): CA 60.877 60.877 59.789 1.088 RESID 391 (I): CB 39.034 39.034 40.487 -1.454 RESID 391 (I): H 8.418 8.418 7.217 1.201 RESID 392 (G): N 112.387 112.387 111.305 1.082 RESID 392 (G): C 173.565 173.565 174.149 -0.584 RESID 392 (G): CA 45.258 45.258 46.118 -0.860 RESID 392 (G): H 8.654 8.654 8.462 0.192 RESID 393 (E): N 119.098 119.098 117.947 1.151 RESID 393 (E): HA 4.289 4.289 4.671 -0.382 RESID 393 (E): C 176.899 176.899 175.032 1.867 RESID 393 (E): CA 56.433 56.433 55.380 1.053 RESID 393 (E): CB 30.470 30.470 32.527 -2.057 RESID 393 (E): H 8.391 8.391 8.147 0.244 RESID 394 (C): N 122.845 122.845 120.659 2.186 RESID 394 (C): HA 3.766 3.766 4.810 -1.044 RESID 394 (C): C 175.461 175.461 173.118 2.343 RESID 394 (C): CA 59.835 59.835 58.048 1.787 RESID 394 (C): CB 30.761 30.761 30.319 0.442 RESID 394 (C): H 8.474 8.474 8.734 -0.260 RESID 395 (L): N 124.403 124.403 122.750 1.653 RESID 395 (L): HA 4.504 4.504 4.777 -0.273 RESID 395 (L): C 175.259 175.259 174.706 0.553 RESID 395 (L): CA 52.835 52.835 53.273 -0.438 RESID 395 (L): CB 41.436 41.436 42.717 -1.281 RESID 395 (L): H 8.418 8.418 8.124 0.294 RESID 396 (P): HA 4.370 4.370 4.642 -0.272 RESID 396 (P): C 177.006 177.006 175.522 1.484 RESID 396 (P): CA 63.096 63.096 62.565 0.531 RESID 396 (P): CB 32.072 32.072 32.331 -0.259 RESID 397 (E): N 121.574 121.574 120.255 1.319 RESID 397 (E): HA 4.225 4.225 4.493 -0.268 RESID 397 (E): C 177.202 177.202 175.764 1.438 RESID 397 (E): CA 57.034 57.034 56.375 0.659 RESID 397 (E): CB 30.263 30.263 30.394 -0.131 RESID 397 (E): H 8.568 8.568 8.523 0.045 RESID 398 (G): N 110.495 110.495 114.270 -3.775 RESID 398 (G): C 174.579 174.579 173.816 0.763 RESID 398 (G): CA 45.462 45.462 45.664 -0.202 RESID 398 (G): H 8.515 8.515 8.535 -0.020 RESID 399 (T): N 113.234 113.234 112.867 0.367 RESID 399 (T): HA 4.398 4.398 4.690 -0.292 RESID 399 (T): C 175.333 175.333 173.867 1.466 RESID 399 (T): CA 62.233 62.233 60.584 1.649 RESID 399 (T): CB 69.833 69.833 71.477 -1.644 RESID 399 (T): H 8.090 8.090 8.672 -0.582 RESID 400 (G): N 111.479 111.479 108.103 3.376 RESID 400 (G): C 174.048 174.048 173.170 0.878 RESID 400 (G): CA 45.439 45.439 44.483 0.955 RESID 400 (G): H 8.524 8.524 8.371 0.153 RESID 401 (A): N 123.919 123.919 124.404 -0.485 RESID 401 (A): HA 4.251 4.251 4.838 -0.587 RESID 401 (A): C 177.942 177.942 176.286 1.656 RESID 401 (A): CA 52.730 52.730 52.210 0.520 RESID 401 (A): CB 19.142 19.142 20.368 -1.226 RESID 401 (A): H 8.179 8.179 8.014 0.165 RESID 402 (S): N 114.904 114.904 116.656 -1.752 RESID 402 (S): HA 4.448 4.448 4.858 -0.410 RESID 402 (S): C 174.426 174.426 173.481 0.945 RESID 402 (S): CA 58.289 58.289 58.041 0.248 RESID 402 (S): CB 63.772 63.772 64.372 -0.600 RESID 402 (S): H 8.305 8.305 8.364 -0.059 RESID 403 (A): N 125.965 125.965 124.669 1.296 RESID 403 (A): HA 4.399 4.399 5.220 -0.821 RESID 403 (A): C 177.984 177.984 175.717 2.267 RESID 403 (A): CA 52.655 52.655 51.594 1.061 RESID 403 (A): CB 19.138 19.138 21.430 -2.292 RESID 403 (A): H 8.345 8.345 8.823 -0.478 RESID 404 (T): N 112.790 112.790 114.671 -1.881 RESID 404 (T): C 174.420 174.420 173.112 1.308 RESID 404 (T): CA 61.988 61.988 62.366 -0.378 RESID 404 (T): CB 69.688 69.688 69.613 0.075 RESID 404 (T): H 8.118 8.118 8.162 -0.044 RESID 405 (N): N 121.050 121.050 123.791 -2.741 RESID 405 (N): H 8.396 8.396 8.480 -0.084 RESID 407 (C): HA 4.578 4.578 4.596 -0.018 RESID 407 (C): C 174.489 174.489 173.309 1.180 RESID 407 (C): CA 58.713 58.713 59.572 -0.859 RESID 407 (C): CB 28.102 28.102 28.547 -0.445 RESID 408 (E): N 123.021 123.021 127.204 -4.183 RESID 408 (E): C 175.954 175.954 174.835 1.119 RESID 408 (E): CA 56.802 56.802 56.315 0.487 RESID 408 (E): CB 30.328 30.328 30.333 -0.005 RESID 408 (E): H 8.415 8.415 8.529 -0.114 RESID 409 (Y): N 121.015 121.015 122.616 -1.601 RESID 409 (Y): HA 4.654 4.654 4.796 -0.142 RESID 409 (Y): C 175.613 175.613 174.081 1.532 RESID 409 (Y): CA 57.669 57.669 56.743 0.926 RESID 409 (Y): CB 38.825 38.825 39.599 -0.774 RESID 409 (Y): H 8.135 8.135 7.900 0.235 RESID 410 (T): N 116.975 116.975 116.243 0.732 RESID 410 (T): HA 4.306 4.306 4.476 -0.170 RESID 410 (T): C 173.846 173.846 173.682 0.164 RESID 410 (T): CA 61.730 61.730 61.988 -0.258 RESID 410 (T): CB 69.914 69.914 69.832 0.082 RESID 410 (T): H 8.060 8.060 8.298 -0.238 RESID 411 (V): N 122.900 122.900 124.591 -1.691 RESID 411 (V): HA 4.053 4.053 4.180 -0.127 RESID 411 (V): C 175.275 175.275 175.482 -0.207 RESID 411 (V): CA 61.853 61.853 62.765 -0.912 RESID 411 (V): CB 32.976 32.976 32.083 0.893 RESID 411 (V): H 8.089 8.089 8.507 -0.418 RESID 412 (D): N 125.924 125.924 130.162 -4.238 RESID 412 (D): HA 4.850 4.850 4.954 -0.104 RESID 412 (D): CA 51.578 51.578 52.240 -0.662 RESID 412 (D): CB 41.538 41.538 41.977 -0.439 RESID 412 (D): H 8.397 8.397 8.488 -0.091 RESID 413 (P): HA 4.386 4.386 4.515 -0.129 RESID 413 (P): C 177.352 177.352 176.207 1.145 RESID 413 (P): CA 63.910 63.910 62.654 1.256 RESID 413 (P): CB 32.268 32.268 32.318 -0.050 RESID 414 (N): N 117.035 117.035 121.534 -4.499 RESID 414 (N): HA 4.677 4.677 4.952 -0.275 RESID 414 (N): C 175.532 175.532 174.325 1.207 RESID 414 (N): CA 53.824 53.824 53.189 0.635 RESID 414 (N): CB 38.728 38.728 40.739 -2.011 RESID 414 (N): H 8.496 8.496 8.629 -0.133 RESID 415 (R): N 121.000 121.000 121.189 -0.189 RESID 415 (R): HA 4.244 4.244 4.705 -0.461 RESID 415 (R): C 176.243 176.243 174.280 1.963 RESID 415 (R): CA 56.404 56.404 55.590 0.814 RESID 415 (R): CB 30.637 30.637 31.229 -0.592 RESID 415 (R): H 7.804 7.804 8.589 -0.785 RESID 416 (A): N 124.880 124.880 123.011 1.869 RESID 416 (A): C 177.831 177.831 175.798 2.033 RESID 416 (A): CA 52.957 52.957 52.150 0.807 RESID 416 (A): CB 19.059 19.059 20.215 -1.156 RESID 416 (A): H 8.189 8.189 9.014 -0.825 RESID 417 (A): N 122.614 122.614 125.560 -2.946 RESID 417 (A): HA 4.247 4.247 4.508 -0.261 RESID 417 (A): C 178.024 178.024 175.588 2.436 RESID 417 (A): CA 52.789 52.789 52.120 0.669 RESID 417 (A): CB 19.042 19.042 20.229 -1.187 RESID 417 (A): H 8.169 8.169 8.322 -0.153 RESID 418 (E): N 119.500 119.500 121.016 -1.516 RESID 418 (E): HA 4.189 4.189 5.010 -0.821 RESID 418 (E): C 176.266 176.266 175.072 1.194 RESID 418 (E): CA 56.576 56.576 55.508 1.068 RESID 418 (E): CB 30.307 30.307 31.648 -1.341 RESID 418 (E): H 8.184 8.184 8.406 -0.222 RESID 419 (A): N 124.643 124.643 123.714 0.929 RESID 419 (A): HA 4.250 4.250 5.219 -0.969 RESID 419 (A): C 177.488 177.488 175.744 1.744 RESID 419 (A): CA 52.509 52.509 51.311 1.198 RESID 419 (A): CB 19.161 19.161 21.068 -1.907 RESID 419 (A): H 8.135 8.135 8.867 -0.732 RESID 420 (R): N 120.003 120.003 120.674 -0.671 RESID 420 (R): HA 4.293 4.293 4.875 -0.582 RESID 420 (R): C 176.297 176.297 174.223 2.074 RESID 420 (R): CA 55.933 55.933 55.941 -0.008 RESID 420 (R): CB 30.850 30.850 31.211 -0.361 RESID 420 (R): H 8.135 8.135 9.749 -1.614 RESID 421 (W): N 122.280 122.280 123.168 -0.888 RESID 421 (W): HA 4.663 4.663 4.844 -0.181 RESID 421 (W): C 175.856 175.856 174.419 1.437 RESID 421 (W): CA 57.404 57.404 56.713 0.691 RESID 421 (W): CB 29.437 29.437 30.046 -0.609 RESID 421 (W): H 8.159 8.159 8.022 0.137 RESID 422 (D): N 121.980 121.980 119.092 2.888 RESID 422 (D): HA 4.495 4.495 4.615 -0.120 RESID 422 (D): C 176.184 176.184 175.887 0.297 RESID 422 (D): CA 53.899 53.899 54.219 -0.320 RESID 422 (D): CB 40.948 40.948 42.798 -1.850 RESID 422 (D): H 8.135 8.135 8.446 -0.311 RESID 423 (E): N 121.990 121.990 120.969 1.021 RESID 423 (E): HA 4.090 4.090 4.403 -0.313 RESID 423 (E): C 176.720 176.720 176.481 0.239 RESID 423 (E): CA 57.169 57.169 55.929 1.240 RESID 423 (E): CB 30.156 30.156 29.394 0.762 RESID 423 (E): H 8.153 8.153 8.839 -0.686 RESID 424 (A): N 123.900 123.900 124.198 -0.298 RESID 424 (A): HA 4.280 4.280 4.336 -0.056 RESID 424 (A): C 178.095 178.095 177.321 0.774 RESID 424 (A): CA 53.017 53.017 52.645 0.371 RESID 424 (A): CB 19.086 19.086 18.847 0.239 RESID 424 (A): H 8.243 8.243 7.786 0.457 RESID 425 (S): N 113.881 113.881 118.207 -4.326 RESID 425 (S): HA 4.387 4.387 4.593 -0.206 RESID 425 (S): C 174.338 174.338 173.599 0.739 RESID 425 (S): CA 58.546 58.546 58.078 0.468 RESID 425 (S): CB 63.784 63.784 64.135 -0.351 RESID 425 (S): H 8.063 8.063 8.507 -0.444 RESID 426 (N): N 121.032 121.032 125.190 -4.158 RESID 426 (N): HA 4.706 4.706 4.920 -0.214 RESID 426 (N): C 175.046 175.046 174.196 0.850 RESID 426 (N): CA 53.445 53.445 53.038 0.408 RESID 426 (N): CB 38.847 38.847 40.201 -1.354 RESID 426 (N): H 8.391 8.391 8.499 -0.108 RESID 427 (V): N 119.463 119.463 123.083 -3.620 RESID 427 (V): HA 4.193 4.193 4.306 -0.113 RESID 427 (V): C 176.213 176.213 176.030 0.183 RESID 427 (V): CA 62.449 62.449 61.657 0.792 RESID 427 (V): CB 32.865 32.865 33.127 -0.262 RESID 427 (V): H 7.954 7.954 8.323 -0.369 RESID 428 (T): N 118.226 118.226 118.913 -0.687 RESID 428 (T): HA 4.353 4.353 4.507 -0.154 RESID 428 (T): C 174.361 174.361 174.472 -0.111 RESID 428 (T): CA 62.065 62.065 61.419 0.645 RESID 428 (T): CB 69.729 69.729 69.813 -0.084 RESID 428 (T): H 8.225 8.225 8.303 -0.078 RESID 429 (I): N 123.910 123.910 124.586 -0.676 RESID 429 (I): HA 4.188 4.188 4.345 -0.157 RESID 429 (I): C 175.774 175.774 175.175 0.599 RESID 429 (I): CA 60.819 60.819 60.644 0.175 RESID 429 (I): CB 38.719 38.719 37.863 0.856 RESID 429 (I): H 8.148 8.148 8.454 -0.306 RESID 430 (K): N 126.453 126.453 128.743 -2.290 RESID 430 (K): HA 4.434 4.434 4.656 -0.222 RESID 430 (K): C 176.241 176.241 175.464 0.777 RESID 430 (K): CA 55.937 55.937 55.192 0.745 RESID 430 (K): CB 33.164 33.164 33.960 -0.796 RESID 430 (K): H 8.406 8.406 8.364 0.042 RESID 431 (V): N 122.496 122.496 122.962 -0.466 RESID 431 (V): HA 4.280 4.280 4.314 -0.034 RESID 431 (V): CA 62.303 62.303 62.496 -0.193 RESID 431 (V): CB 33.132 33.132 31.785 1.347 RESID 431 (V): H 8.312 8.312 8.649 -0.337 RESID 432 (S): HA 4.486 4.486 4.548 -0.062 RESID 432 (S): C 173.834 173.834 174.792 -0.958 RESID 432 (S): CA 58.650 58.650 59.328 -0.678 RESID 432 (S): CB 64.152 64.152 64.015 0.137 RESID 433 (T): N 114.706 114.706 112.579 2.127 RESID 433 (T): HA 5.446 5.446 4.517 0.929 RESID 433 (T): C 173.979 173.979 173.830 0.149 RESID 433 (T): CA 60.412 60.412 60.879 -0.467 RESID 433 (T): CB 71.896 71.896 70.728 1.168 RESID 433 (T): H 7.833 7.833 7.443 0.390 RESID 434 (K): N 122.492 122.492 122.385 0.107 RESID 434 (K): HA 4.709 4.709 4.924 -0.215 RESID 434 (K): C 173.589 173.589 174.683 -1.094 RESID 434 (K): CA 54.375 54.375 52.713 1.662 RESID 434 (K): CB 36.925 36.925 34.191 2.735 RESID 434 (K): H 8.937 8.937 8.956 -0.019 RESID 435 (P): HA 4.267 4.267 4.472 -0.205 RESID 435 (P): C 175.238 175.238 176.525 -1.287 RESID 435 (P): CA 60.923 60.923 62.396 -1.473 RESID 435 (P): CB 31.086 31.086 31.751 -0.665 RESID 436 (C): N 125.422 125.422 124.255 1.167 RESID 436 (C): HA 3.430 3.430 4.088 -0.658 RESID 436 (C): C 176.770 176.770 175.356 1.414 RESID 436 (C): CA 57.016 57.016 56.670 0.346 RESID 436 (C): CB 31.698 31.698 27.968 3.730 RESID 436 (C): H 7.768 7.768 8.458 -0.690 RESID 437 (P): HA 3.858 3.858 4.185 -0.327 RESID 437 (P): C 173.608 173.608 176.277 -2.669 RESID 437 (P): CA 64.213 64.213 64.268 -0.055 RESID 437 (P): CB 32.449 32.449 31.430 1.019 RESID 438 (K): N 118.600 118.600 118.719 -0.119 RESID 438 (K): HA 3.970 3.970 4.318 -0.348 RESID 438 (K): C 176.887 176.887 177.579 -0.692 RESID 438 (K): CA 57.687 57.687 56.973 0.714 RESID 438 (K): CB 33.124 33.124 32.917 0.207 RESID 438 (K): H 8.390 8.390 8.057 0.333 RESID 439 (C): N 118.950 118.950 114.989 3.961 RESID 439 (C): HA 4.746 4.746 4.912 -0.166 RESID 439 (C): C 176.650 176.650 174.984 1.666 RESID 439 (C): CA 59.348 59.348 57.060 2.288 RESID 439 (C): CB 31.196 31.196 28.749 2.447 RESID 439 (C): H 8.357 8.357 7.820 0.537 RESID 440 (R): N 117.200 117.200 119.677 -2.477 RESID 440 (R): HA 3.968 3.968 4.106 -0.138 RESID 440 (R): C 175.253 175.253 175.357 -0.104 RESID 440 (R): CA 56.900 56.900 57.162 -0.262 RESID 440 (R): CB 26.041 26.041 28.046 -2.005 RESID 440 (R): H 8.065 8.065 7.914 0.151 RESID 441 (T): N 122.400 122.400 112.449 9.951 RESID 441 (T): HA 4.371 4.371 4.658 -0.287 RESID 441 (T): C 173.702 173.702 172.986 0.716 RESID 441 (T): CA 63.194 63.194 59.697 3.497 RESID 441 (T): CB 68.933 68.933 69.292 -0.359 RESID 441 (T): H 8.643 8.643 7.583 1.060 RESID 442 (P): HA 4.147 4.147 4.485 -0.338 RESID 442 (P): C 176.215 176.215 175.798 0.417 RESID 442 (P): CA 64.197 64.197 62.999 1.198 RESID 442 (P): CB 32.044 32.044 31.284 0.760 RESID 443 (T): N 122.932 122.932 121.698 1.234 RESID 443 (T): HA 4.665 4.665 4.698 -0.033 RESID 443 (T): C 172.133 172.133 174.147 -2.014 RESID 443 (T): CA 62.566 62.566 62.026 0.540 RESID 443 (T): CB 71.562 71.562 71.337 0.225 RESID 443 (T): H 9.116 9.116 8.559 0.557 RESID 444 (E): N 126.390 126.390 125.102 1.288 RESID 444 (E): HA 4.942 4.942 4.740 0.202 RESID 444 (E): C 175.292 175.292 175.126 0.166 RESID 444 (E): CA 55.049 55.049 54.599 0.450 RESID 444 (E): CB 31.861 31.861 32.174 -0.313 RESID 444 (E): H 8.720 8.720 8.733 -0.013 RESID 445 (R): N 123.505 123.505 120.005 3.500 RESID 445 (R): HA 3.711 3.711 4.351 -0.640 RESID 445 (R): C 175.289 175.289 175.244 0.045 RESID 445 (R): CA 55.856 55.856 54.997 0.859 RESID 445 (R): CB 30.675 30.675 31.487 -0.812 RESID 445 (R): H 8.157 8.157 8.245 -0.088 RESID 446 (D): N 126.800 126.800 119.935 6.865 RESID 446 (D): HA 4.641 4.641 4.685 -0.044 RESID 446 (D): C 176.020 176.020 176.071 -0.051 RESID 446 (D): CA 52.952 52.952 53.107 -0.155 RESID 446 (D): CB 41.400 41.400 41.817 -0.417 RESID 446 (D): H 8.476 8.476 8.205 0.271 RESID 447 (G): N 111.262 111.262 113.602 -2.340 RESID 447 (G): C 174.073 174.073 174.123 -0.050 RESID 447 (G): CA 45.832 45.832 45.664 0.168 RESID 447 (G): H 8.056 8.056 8.762 -0.706 RESID 448 (G): N 108.655 108.655 110.660 -2.005 RESID 448 (G): C 174.020 174.020 174.161 -0.141 RESID 448 (G): CA 45.267 45.267 44.338 0.929 RESID 448 (G): H 8.380 8.380 8.126 0.254 RESID 449 (C): N 120.628 120.628 119.035 1.593 RESID 449 (C): HA 3.997 3.997 4.329 -0.332 RESID 449 (C): C 174.855 174.855 175.320 -0.465 RESID 449 (C): CA 59.291 59.291 59.523 -0.231 RESID 449 (C): CB 28.000 28.000 28.904 -0.904 RESID 449 (C): H 7.832 7.832 7.366 0.466 RESID 450 (M): N 123.947 123.947 120.921 3.026 RESID 450 (M): HA 4.551 4.551 4.150 0.401 RESID 450 (M): C 174.658 174.658 175.552 -0.894 RESID 450 (M): CA 54.970 54.970 56.866 -1.896 RESID 450 (M): CB 34.100 34.100 32.824 1.276 RESID 450 (M): H 8.916 8.916 8.419 0.497 RESID 451 (H): N 120.490 120.490 119.445 1.045 RESID 451 (H): HA 3.679 3.679 4.703 -1.024 RESID 451 (H): C 172.443 172.443 174.193 -1.750 RESID 451 (H): CA 53.812 53.812 56.318 -2.506 RESID 451 (H): CB 28.900 28.900 29.255 -0.355 RESID 451 (H): H 7.557 7.557 7.995 -0.438 RESID 452 (M): N 128.800 128.800 126.659 2.141 RESID 452 (M): HA 4.320 4.320 4.498 -0.178 RESID 452 (M): C 175.479 175.479 173.501 1.978 RESID 452 (M): CA 52.589 52.589 53.339 -0.750 RESID 452 (M): CB 28.074 28.074 32.551 -4.478 RESID 452 (M): H 9.087 9.087 8.142 0.945 RESID 453 (V): N 122.200 122.200 125.458 -3.258 RESID 453 (V): HA 4.794 4.794 4.573 0.221 RESID 453 (V): C 175.476 175.476 174.521 0.955 RESID 453 (V): CA 61.380 61.380 59.313 2.067 RESID 453 (V): CB 33.089 33.089 34.503 -1.414 RESID 453 (V): H 8.016 8.016 8.059 -0.043 RESID 454 (C): N 130.353 130.353 128.369 1.984 RESID 454 (C): HA 4.595 4.595 4.635 -0.040 RESID 454 (C): C 177.833 177.833 174.173 3.660 RESID 454 (C): CA 61.571 61.571 59.497 2.074 RESID 454 (C): CB 32.045 32.045 26.704 5.341 RESID 454 (C): H 8.989 8.989 9.082 -0.093 RESID 455 (T): N 119.000 119.000 121.963 -2.963 RESID 455 (T): HA 4.393 4.393 4.545 -0.152 RESID 455 (T): C 175.264 175.264 173.709 1.555 RESID 455 (T): CA 61.644 61.644 61.243 0.401 RESID 455 (T): CB 69.400 69.400 68.704 0.696 RESID 455 (T): H 8.533 8.533 8.518 0.015 RESID 456 (R): N 128.900 128.900 126.956 1.944 RESID 456 (R): HA 4.225 4.225 4.572 -0.347 RESID 456 (R): C 177.782 177.782 176.672 1.110 RESID 456 (R): CA 56.950 56.950 54.732 2.218 RESID 456 (R): CB 30.050 30.050 33.354 -3.304 RESID 456 (R): H 9.036 9.036 8.044 0.992 RESID 457 (A): N 133.152 133.152 125.772 7.380 RESID 457 (A): HA 4.146 4.146 4.263 -0.117 RESID 457 (A): C 178.757 178.757 176.707 2.050 RESID 457 (A): CA 53.929 53.929 53.470 0.459 RESID 457 (A): CB 17.710 17.710 18.540 -0.830 RESID 457 (A): H 9.042 9.042 8.739 0.303 RESID 458 (G): N 111.200 111.200 105.134 6.066 RESID 458 (G): C 173.558 173.558 173.608 -0.050 RESID 458 (G): CA 45.436 45.436 44.661 0.775 RESID 458 (G): H 8.830 8.830 7.928 0.902 RESID 459 (C): N 123.040 123.040 119.353 3.687 RESID 459 (C): HA 4.622 4.622 4.790 -0.168 RESID 459 (C): C 176.591 176.591 173.160 3.431 RESID 459 (C): CA 60.499 60.499 58.448 2.051 RESID 459 (C): CB 30.174 30.174 29.290 0.884 RESID 459 (C): H 8.042 8.042 7.845 0.197 RESID 460 (G): N 104.500 104.500 109.759 -5.259 RESID 460 (G): C 173.716 173.716 173.330 0.386 RESID 460 (G): CA 46.008 46.008 44.969 1.039 RESID 460 (G): H 7.705 7.705 8.582 -0.877 RESID 461 (F): N 124.949 124.949 121.259 3.690 RESID 461 (F): HA 4.580 4.580 4.876 -0.296 RESID 461 (F): C 174.447 174.447 173.598 0.849 RESID 461 (F): CA 59.946 59.946 56.963 2.983 RESID 461 (F): CB 41.300 41.300 42.701 -1.401 RESID 461 (F): H 8.947 8.947 7.806 1.141 RESID 462 (E): N 125.272 125.272 127.814 -2.542 RESID 462 (E): HA 5.721 5.721 4.555 1.166 RESID 462 (E): C 176.067 176.067 175.004 1.063 RESID 462 (E): CA 54.624 54.624 56.169 -1.545 RESID 462 (E): CB 31.255 31.255 29.849 1.406 RESID 462 (E): H 7.799 7.799 8.293 -0.494 RESID 463 (W): N 121.524 121.524 120.783 0.741 RESID 463 (W): HA 5.506 5.506 5.250 0.256 RESID 463 (W): C 172.844 172.844 174.762 -1.918 RESID 463 (W): CA 53.771 53.771 54.522 -0.751 RESID 463 (W): CB 31.736 31.736 31.176 0.560 RESID 463 (W): H 9.300 9.300 8.604 0.696 RESID 464 (C): N 120.868 120.868 120.923 -0.055 RESID 464 (C): HA 5.416 5.416 4.397 1.019 RESID 464 (C): C 177.213 177.213 176.238 0.975 RESID 464 (C): CA 57.776 57.776 60.211 -2.435 RESID 464 (C): CB 32.930 32.930 28.301 4.629 RESID 464 (C): H 8.752 8.752 8.664 0.088 RESID 465 (W): N 131.209 131.209 128.227 2.982 RESID 465 (W): HA 4.427 4.427 4.325 0.102 RESID 465 (W): C 176.051 176.051 175.580 0.471 RESID 465 (W): CA 60.763 60.763 59.796 0.967 RESID 465 (W): CB 31.126 31.126 29.618 1.508 RESID 465 (W): H 9.809 9.809 8.265 1.544 RESID 466 (V): N 118.233 118.233 115.979 2.254 RESID 466 (V): HA 3.624 3.624 3.227 0.397 RESID 466 (V): C 178.943 178.943 176.476 2.467 RESID 466 (V): CA 65.602 65.602 64.827 0.775 RESID 466 (V): CB 33.172 33.172 31.731 1.441 RESID 466 (V): H 8.627 8.627 7.863 0.764 RESID 467 (C): HA 3.431 3.431 4.536 -1.105 RESID 467 (C): CA 56.999 56.999 57.146 -0.147 RESID 467 (C): CB 31.870 31.870 28.496 3.374 RESID 467 (C): H 7.820 7.820 7.824 -0.004 RESID 468 (Q): HA 4.036 4.036 4.751 -0.715 RESID 468 (Q): CA 58.051 58.051 55.914 2.136 RESID 468 (Q): CB 26.476 26.476 29.825 -3.349 RESID 469 (T): HA 4.685 4.685 4.615 0.070 RESID 469 (T): C 173.351 173.351 173.435 -0.084 RESID 469 (T): CA 59.176 59.176 61.063 -1.887 RESID 469 (T): CB 71.775 71.775 71.296 0.479 RESID 470 (E): N 120.940 120.940 121.673 -0.733 RESID 470 (E): HA 4.293 4.293 4.759 -0.466 RESID 470 (E): C 175.539 175.539 176.553 -1.014 RESID 470 (E): CA 57.015 57.015 56.675 0.340 RESID 470 (E): CB 29.965 29.965 30.872 -0.907 RESID 470 (E): H 8.912 8.912 8.853 0.059 RESID 471 (W): N 126.998 126.998 124.690 2.308 RESID 471 (W): HA 4.293 4.293 4.457 -0.164 RESID 471 (W): C 175.408 175.408 175.038 0.370 RESID 471 (W): CA 58.220 58.220 58.887 -0.667 RESID 471 (W): CB 29.500 29.500 29.048 0.452 RESID 471 (W): H 8.350 8.350 8.895 -0.545 RESID 472 (T): N 117.480 117.480 118.123 -0.643 RESID 472 (T): HA 4.444 4.444 4.495 -0.051 RESID 472 (T): CA 58.930 58.930 59.438 -0.508 RESID 472 (T): H 8.069 8.069 7.166 0.903 RESID 473 (R): HA 3.773 3.773 3.834 -0.061 RESID 473 (R): C 178.053 178.053 177.139 0.914 RESID 473 (R): CA 58.088 58.088 58.476 -0.388 RESID 473 (R): CB 29.426 29.426 30.094 -0.668 RESID 474 (D): N 119.900 119.900 118.890 1.010 RESID 474 (D): HA 4.215 4.215 4.455 -0.240 RESID 474 (D): C 178.197 178.197 177.138 1.059 RESID 474 (D): CA 56.802 56.802 56.718 0.084 RESID 474 (D): CB 40.182 40.182 40.557 -0.375 RESID 474 (D): H 7.718 7.718 8.417 -0.699 RESID 475 (C): N 121.000 121.000 117.001 3.999 RESID 475 (C): HA 3.367 3.367 4.703 -1.336 RESID 475 (C): CA 64.533 64.533 59.818 4.715 RESID 475 (C): CB 29.092 29.092 27.631 1.461 RESID 475 (C): H 6.953 6.953 7.858 -0.905 RESID 476 (M): HA 4.021 4.021 3.496 0.525 RESID 476 (M): CA 58.010 58.010 57.865 0.145 RESID 476 (M): CB 32.550 32.550 31.863 0.687 RESID 477 (G): N 111.938 111.938 104.426 7.512 RESID 477 (G): C 174.406 174.406 173.521 0.885 RESID 477 (G): CA 45.616 45.616 44.852 0.764 RESID 477 (G): H 9.155 9.155 7.793 1.362 RESID 478 (A): N 121.900 121.900 124.840 -2.940 RESID 478 (A): HA 4.291 4.291 4.580 -0.289 RESID 478 (A): C 178.196 178.196 177.371 0.825 RESID 478 (A): CA 53.440 53.440 53.104 0.336 RESID 478 (A): CB 20.390 20.390 20.133 0.257 RESID 478 (A): H 7.347 7.347 7.916 -0.569 RESID 479 (H): N 115.200 115.200 113.612 1.588 RESID 479 (H): HA 4.903 4.903 4.894 0.009 RESID 479 (H): C 173.325 173.325 175.554 -2.229 RESID 479 (H): CA 54.526 54.526 54.772 -0.246 RESID 479 (H): CB 27.600 27.600 30.432 -2.832 RESID 479 (H): H 8.297 8.297 8.172 0.125 RESID 480 (W): N 121.780 121.780 122.180 -0.400 RESID 480 (W): HA 4.295 4.295 4.365 -0.070 RESID 480 (W): C 175.568 175.568 174.753 0.815 RESID 480 (W): CA 58.358 58.358 58.665 -0.307 RESID 480 (W): CB 29.550 29.550 30.004 -0.454 RESID 480 (W): H 8.081 8.081 7.710 0.371 RESID 481 (F): HA 4.845 4.845 4.699 0.146 RESID 481 (F): C 175.126 175.126 174.109 1.017 RESID 481 (F): CA 56.471 56.471 57.550 -1.079 RESID 481 (F): CB 41.006 41.006 41.036 -0.030 N HA C CA CB H RESID 344 (Y): 0.923 -0.332 0.834 0.876 -0.285 0.251 RESID 345 (V): -3.352 -0.078 0.063 0.519 0.406 -0.813 RESID 346 (L): 9.182 0.205 1.553 0.201 1.465 0.216 RESID 347 (Q): 1.980 -0.184 -0.081 0.547 -0.265 0.322 RESID 348 (A): -1.318 -0.553 0.968 1.105 -1.224 -0.349 RESID 349 (G): 1.904 ----- 0.833 0.494 ----- -0.148 RESID 350 (G): 0.545 ----- 0.426 1.187 ----- 0.450 RESID 351 (V): -0.802 -0.293 -1.231 1.169 -0.371 -0.414 RESID 352 (L): 4.369 0.111 0.712 0.162 -1.341 -0.164 RESID 353 (C): 4.028 -0.099 1.956 0.747 4.773 0.252 RESID 354 (P): ----- 0.296 1.358 -0.920 1.126 ----- RESID 355 (Q): 7.223 -0.245 0.557 1.969 -0.543 1.600 RESID 357 (G): ----- ----- -1.737 0.532 ----- ----- RESID 358 (C): 3.221 0.063 -0.295 0.139 1.292 0.080 RESID 359 (G): -4.674 ----- -1.267 -0.257 ----- -0.602 RESID 360 (M): 1.697 0.036 -1.891 -0.602 -0.482 0.616 RESID 361 (G): 2.103 ----- 0.332 1.455 ----- 0.418 RESID 362 (L): 2.357 -0.155 -0.678 1.057 -0.021 0.026 RESID 363 (L): -1.366 0.193 1.116 -0.291 -0.167 -0.170 RESID 364 (V): -6.792 0.121 1.555 -0.177 1.736 0.182 RESID 365 (E): 0.316 -0.178 -0.842 1.782 -0.143 0.801 RESID 366 (P): ----- -0.100 0.058 -0.489 0.083 ----- RESID 367 (D): -1.814 -0.116 -0.488 -0.309 -0.264 -0.182 RESID 368 (C): -1.404 -0.030 0.032 0.159 -0.092 -0.462 RESID 369 (R): ----- -0.352 -0.996 2.692 1.414 ----- RESID 370 (K): 1.251 -0.620 0.439 1.668 -0.088 0.055 RESID 371 (V): 2.950 0.098 -1.025 -0.279 1.310 0.311 RESID 372 (T): -3.091 0.254 0.734 -0.190 -1.264 -0.093 RESID 373 (C): 6.895 0.255 0.393 -0.880 3.646 -0.068 RESID 374 (Q): 1.888 -0.176 0.110 0.169 1.027 -0.688 RESID 375 (N): 0.227 0.081 -0.755 0.137 -0.450 0.724 RESID 376 (G): 1.642 ----- 1.034 0.975 ----- -0.466 RESID 377 (C): 10.339 0.089 1.283 3.281 7.225 1.393 RESID 378 (G): 2.051 ----- 0.449 0.029 ----- 0.441 RESID 379 (Y): -1.400 -0.179 -0.450 2.310 -1.941 1.009 RESID 380 (V): -4.184 0.138 1.857 -0.316 -0.420 -0.790 RESID 381 (F): -0.059 0.518 -0.439 0.267 1.300 2.135 RESID 382 (C): -0.384 0.338 1.017 -0.126 2.697 -0.032 RESID 383 (R): 5.861 -0.242 -1.516 0.881 0.920 0.872 RESID 384 (N): 0.415 -0.006 1.085 1.933 -0.671 0.512 RESID 385 (C): 2.036 0.103 1.942 1.097 2.196 -0.082 RESID 386 (L): 1.175 -0.447 -1.756 2.825 -3.871 0.303 RESID 387 (Q): -2.514 0.527 -1.603 -2.461 2.343 0.561 RESID 388 (G): -1.311 ----- -0.149 1.014 ----- 0.424 RESID 389 (Y): 5.294 -0.605 -1.668 4.670 1.126 -0.236 RESID 390 (H): -2.884 0.100 -1.448 -4.569 0.708 -3.563 RESID 391 (I): -2.571 -0.094 2.028 1.088 -1.454 1.201 RESID 392 (G): 1.082 ----- -0.584 -0.860 ----- 0.192 RESID 393 (E): 1.151 -0.382 1.867 1.053 -2.057 0.244 RESID 394 (C): 2.186 -1.044 2.343 1.787 0.442 -0.260 RESID 395 (L): 1.653 -0.273 0.553 -0.438 -1.281 0.294 RESID 396 (P): ----- -0.272 1.484 0.531 -0.259 ----- RESID 397 (E): 1.319 -0.268 1.438 0.659 -0.131 0.045 RESID 398 (G): -3.775 ----- 0.763 -0.202 ----- -0.020 RESID 399 (T): 0.367 -0.292 1.466 1.649 -1.644 -0.582 RESID 400 (G): 3.376 ----- 0.878 0.955 ----- 0.153 RESID 401 (A): -0.485 -0.587 1.656 0.520 -1.226 0.165 RESID 402 (S): -1.752 -0.410 0.945 0.248 -0.600 -0.059 RESID 403 (A): 1.296 -0.821 2.267 1.061 -2.292 -0.478 RESID 404 (T): -1.881 ----- 1.308 -0.378 0.075 -0.044 RESID 405 (N): -2.741 ----- ----- ----- ----- -0.084 RESID 407 (C): ----- -0.018 1.180 -0.859 -0.445 ----- RESID 408 (E): -4.183 ----- 1.119 0.487 -0.005 -0.114 RESID 409 (Y): -1.601 -0.142 1.532 0.926 -0.774 0.235 RESID 410 (T): 0.732 -0.170 0.164 -0.258 0.082 -0.238 RESID 411 (V): -1.691 -0.127 -0.207 -0.912 0.893 -0.418 RESID 412 (D): -4.238 -0.104 ----- -0.662 -0.439 -0.091 RESID 413 (P): ----- -0.129 1.145 1.256 -0.050 ----- RESID 414 (N): -4.499 -0.275 1.207 0.635 -2.011 -0.133 RESID 415 (R): -0.189 -0.461 1.963 0.814 -0.592 -0.785 RESID 416 (A): 1.869 ----- 2.033 0.807 -1.156 -0.825 RESID 417 (A): -2.946 -0.261 2.436 0.669 -1.187 -0.153 RESID 418 (E): -1.516 -0.821 1.194 1.068 -1.341 -0.222 RESID 419 (A): 0.929 -0.969 1.744 1.198 -1.907 -0.732 RESID 420 (R): -0.671 -0.582 2.074 -0.008 -0.361 -1.614 RESID 421 (W): -0.888 -0.181 1.437 0.691 -0.609 0.137 RESID 422 (D): 2.888 -0.120 0.297 -0.320 -1.850 -0.311 RESID 423 (E): 1.021 -0.313 0.239 1.240 0.762 -0.686 RESID 424 (A): -0.298 -0.056 0.774 0.371 0.239 0.457 RESID 425 (S): -4.326 -0.206 0.739 0.468 -0.351 -0.444 RESID 426 (N): -4.158 -0.214 0.850 0.408 -1.354 -0.108 RESID 427 (V): -3.620 -0.113 0.183 0.792 -0.262 -0.369 RESID 428 (T): -0.687 -0.154 -0.111 0.645 -0.084 -0.078 RESID 429 (I): -0.676 -0.157 0.599 0.175 0.856 -0.306 RESID 430 (K): -2.290 -0.222 0.777 0.745 -0.796 0.042 RESID 431 (V): -0.466 -0.034 ----- -0.193 1.347 -0.337 RESID 432 (S): ----- -0.062 -0.958 -0.678 0.137 ----- RESID 433 (T): 2.127 0.929 0.149 -0.467 1.168 0.390 RESID 434 (K): 0.107 -0.215 -1.094 1.662 2.735 -0.019 RESID 435 (P): ----- -0.205 -1.287 -1.473 -0.665 ----- RESID 436 (C): 1.167 -0.658 1.414 0.346 3.730 -0.690 RESID 437 (P): ----- -0.327 -2.669 -0.055 1.019 ----- RESID 438 (K): -0.119 -0.348 -0.692 0.714 0.207 0.333 RESID 439 (C): 3.961 -0.166 1.666 2.288 2.447 0.537 RESID 440 (R): -2.477 -0.138 -0.104 -0.262 -2.005 0.151 RESID 441 (T): 9.951 -0.287 0.716 3.497 -0.359 1.060 RESID 442 (P): ----- -0.338 0.417 1.198 0.760 ----- RESID 443 (T): 1.234 -0.033 -2.014 0.540 0.225 0.557 RESID 444 (E): 1.288 0.202 0.166 0.450 -0.313 -0.013 RESID 445 (R): 3.500 -0.640 0.045 0.859 -0.812 -0.088 RESID 446 (D): 6.865 -0.044 -0.051 -0.155 -0.417 0.271 RESID 447 (G): -2.340 ----- -0.050 0.168 ----- -0.706 RESID 448 (G): -2.005 ----- -0.141 0.929 ----- 0.254 RESID 449 (C): 1.593 -0.332 -0.465 -0.231 -0.904 0.466 RESID 450 (M): 3.026 0.401 -0.894 -1.896 1.276 0.497 RESID 451 (H): 1.045 -1.024 -1.750 -2.506 -0.355 -0.438 RESID 452 (M): 2.141 -0.178 1.978 -0.750 -4.478 0.945 RESID 453 (V): -3.258 0.221 0.955 2.067 -1.414 -0.043 RESID 454 (C): 1.984 -0.040 3.660 2.074 5.341 -0.093 RESID 455 (T): -2.963 -0.152 1.555 0.401 0.696 0.015 RESID 456 (R): 1.944 -0.347 1.110 2.218 -3.304 0.992 RESID 457 (A): 7.380 -0.117 2.050 0.459 -0.830 0.303 RESID 458 (G): 6.066 ----- -0.050 0.775 ----- 0.902 RESID 459 (C): 3.687 -0.168 3.431 2.051 0.884 0.197 RESID 460 (G): -5.259 ----- 0.386 1.039 ----- -0.877 RESID 461 (F): 3.690 -0.296 0.849 2.983 -1.401 1.141 RESID 462 (E): -2.542 1.166 1.063 -1.545 1.406 -0.494 RESID 463 (W): 0.741 0.256 -1.918 -0.751 0.560 0.696 RESID 464 (C): -0.055 1.019 0.975 -2.435 4.629 0.088 RESID 465 (W): 2.982 0.102 0.471 0.967 1.508 1.544 RESID 466 (V): 2.254 0.397 2.467 0.775 1.441 0.764 RESID 467 (C): ----- -1.105 ----- -0.147 3.374 -0.004 RESID 468 (Q): ----- -0.715 ----- 2.136 -3.349 ----- RESID 469 (T): ----- 0.070 -0.084 -1.887 0.479 ----- RESID 470 (E): -0.733 -0.466 -1.014 0.340 -0.907 0.059 RESID 471 (W): 2.308 -0.164 0.370 -0.667 0.452 -0.545 RESID 472 (T): -0.643 -0.051 ----- -0.508 ----- 0.903 RESID 473 (R): ----- -0.061 0.914 -0.388 -0.668 ----- RESID 474 (D): 1.010 -0.240 1.059 0.084 -0.375 -0.699 RESID 475 (C): 3.999 -1.336 ----- 4.715 1.461 -0.905 RESID 476 (M): ----- 0.525 ----- 0.145 0.687 ----- RESID 477 (G): 7.512 ----- 0.885 0.764 ----- 1.362 RESID 478 (A): -2.940 -0.289 0.825 0.336 0.257 -0.569 RESID 479 (H): 1.588 0.009 -2.229 -0.246 -2.832 0.125 RESID 480 (W): -0.400 -0.070 0.815 -0.307 -0.454 0.371 RESID 481 (F): ----- 0.146 1.017 -1.079 -0.030 ----- DATA CS_STAT_INFO N RMS: 3.294 ppm Count: 120 Average Difference: -0.564 +/- 3.259 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 146 Average Difference: 0.123 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.279 ppm Count: 129 Average Difference: -0.458 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.354 ppm Count: 136 Average Difference: -0.472 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.737 ppm Count: 119 Average Difference: -0.109 +/- 1.741 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 121 Average Difference: -0.056 +/- 0.679 ppm