REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2cpr_1_A DATA FIRST_RESID 476 DATA SEQUENCE GSSGSSGKPI FTDESYLELY RKQKKHLNTQ QLTAFQLLFA WRDKTARRED DATA SEQUENCE ESYGYVLPNH MMLKIAEELP KEPQGIIACC NPVPPLVRQQ INEMHLLIQQ DATA SEQUENCE AREMPLLKSE VAAGVKKSSG PSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 476 G HA2 0.000 nan 3.960 nan 0.000 0.244 476 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 476 G C 0.000 174.892 174.900 -0.013 0.000 0.946 476 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 477 S N 0.328 116.020 115.700 -0.013 0.000 2.365 477 S HA -0.055 4.410 4.470 -0.010 0.000 0.225 477 S C 0.092 174.687 174.600 -0.008 0.000 1.039 477 S CA 1.269 59.463 58.200 -0.010 0.000 1.033 477 S CB 0.380 63.574 63.200 -0.011 0.000 0.887 477 S HN -0.160 8.140 8.310 -0.016 0.000 0.447 478 S N -0.433 115.262 115.700 -0.008 0.000 2.545 478 S HA 0.172 4.639 4.470 -0.004 0.000 0.259 478 S C -1.418 173.179 174.600 -0.004 0.000 1.092 478 S CA 1.087 59.284 58.200 -0.005 0.000 1.054 478 S CB 0.208 63.406 63.200 -0.003 0.000 1.146 478 S HN -0.591 7.713 8.310 -0.010 0.000 0.447 479 G N 3.482 112.280 108.800 -0.003 0.000 1.824 479 G HA2 -0.038 3.923 3.960 0.001 0.000 0.294 479 G HA3 -0.038 3.919 3.960 -0.005 0.000 0.294 479 G C -1.324 173.576 174.900 -0.001 0.000 1.796 479 G CA 0.403 45.502 45.100 -0.002 0.000 0.919 479 G HN -0.100 8.188 8.290 -0.003 0.000 0.595 480 S N 2.077 117.779 115.700 0.003 0.000 2.549 480 S HA 0.048 4.519 4.470 0.002 0.000 0.279 480 S C 1.394 175.997 174.600 0.006 0.000 1.321 480 S CA 0.220 58.423 58.200 0.005 0.000 1.054 480 S CB 0.559 63.763 63.200 0.007 0.000 0.899 480 S HN 0.035 8.348 8.310 0.005 0.000 0.497 481 S N 8.823 124.526 115.700 0.004 0.000 2.815 481 S HA 0.091 4.564 4.470 0.006 0.000 0.254 481 S C 0.552 175.158 174.600 0.011 0.000 1.197 481 S CA -0.236 57.967 58.200 0.005 0.000 1.216 481 S CB -0.750 62.450 63.200 -0.000 0.000 0.871 481 S HN 0.434 8.745 8.310 0.002 0.000 0.473 482 G N 2.401 111.210 108.800 0.015 0.000 2.981 482 G HA2 -0.274 3.695 3.960 0.015 0.000 0.199 482 G HA3 -0.274 3.699 3.960 0.021 0.000 0.199 482 G C -0.842 174.072 174.900 0.023 0.000 1.434 482 G CA 1.278 46.389 45.100 0.018 0.000 0.800 482 G HN -0.604 7.586 8.290 0.015 0.108 0.702 483 K N -0.782 119.638 120.400 0.034 0.000 2.482 483 K HA 0.395 4.736 4.320 0.035 0.000 0.257 483 K C -2.234 174.405 176.600 0.065 0.000 0.969 483 K CA -2.847 53.465 56.287 0.042 0.000 0.842 483 K CB 1.789 34.314 32.500 0.041 0.000 1.359 483 K HN -0.313 7.959 8.250 0.037 0.000 0.441 484 P HA 0.095 4.592 4.420 0.129 0.000 0.259 484 P C -1.329 176.076 177.300 0.174 0.000 1.635 484 P CA -0.064 63.111 63.100 0.124 0.000 1.199 484 P CB -0.949 30.814 31.700 0.105 0.000 1.850 485 I N 4.270 124.943 120.570 0.173 0.000 2.453 485 I HA -0.180 4.069 4.170 0.132 0.000 0.300 485 I C -0.727 175.539 176.117 0.248 0.000 1.159 485 I CA 0.316 61.716 61.300 0.166 0.000 1.379 485 I CB -1.129 36.942 38.000 0.118 0.000 1.460 485 I HN -0.270 8.010 8.210 0.150 0.020 0.601 486 F N 10.064 130.038 119.950 0.040 0.000 2.371 486 F HA 0.251 4.701 4.527 -0.128 0.000 0.343 486 F C -1.863 173.926 175.800 -0.019 0.000 1.150 486 F CA -1.199 56.753 58.000 -0.080 0.000 1.220 486 F CB -0.058 38.826 39.000 -0.192 0.000 1.475 486 F HN -0.361 8.093 8.300 0.257 0.000 0.521 487 T N 5.006 119.382 114.554 -0.298 0.000 3.709 487 T HA 0.081 4.157 4.350 -0.457 0.000 0.378 487 T C -0.604 174.005 174.700 -0.150 0.000 1.352 487 T CA 0.481 62.410 62.100 -0.284 0.000 1.144 487 T CB 1.930 70.707 68.868 -0.153 0.000 1.289 487 T HN -0.332 7.813 8.240 -0.159 0.000 0.476 488 D N 8.414 128.733 120.400 -0.136 0.000 3.038 488 D HA 0.097 4.742 4.640 0.007 0.000 0.243 488 D C -0.436 175.860 176.300 -0.007 0.000 1.245 488 D CA 0.106 54.097 54.000 -0.015 0.000 0.871 488 D CB -1.033 39.803 40.800 0.059 0.000 1.089 488 D HN 0.491 8.730 8.370 -0.217 0.000 0.464 489 E N -1.275 118.893 120.200 -0.053 0.000 2.294 489 E HA -0.452 3.856 4.350 -0.069 0.000 0.228 489 E C -0.625 175.937 176.600 -0.062 0.000 1.253 489 E CA 0.726 57.084 56.400 -0.071 0.000 0.716 489 E CB -1.589 28.047 29.700 -0.107 0.000 1.184 489 E HN -0.167 8.059 8.360 -0.063 0.097 0.374 490 S N -6.873 108.790 115.700 -0.062 0.000 3.427 490 S HA -0.493 3.927 4.470 -0.083 0.000 0.373 490 S C -0.546 174.090 174.600 0.062 0.000 0.973 490 S CA 1.193 59.369 58.200 -0.041 0.000 1.218 490 S CB -0.886 62.282 63.200 -0.052 0.000 0.912 490 S HN -0.176 8.068 8.310 -0.098 0.007 0.483 491 Y N 2.220 122.501 120.300 -0.032 0.000 2.745 491 Y HA -0.204 4.350 4.550 0.006 0.000 0.335 491 Y C 0.908 176.832 175.900 0.039 0.000 1.212 491 Y CA 0.363 58.467 58.100 0.006 0.000 1.535 491 Y CB -0.066 38.403 38.460 0.014 0.000 1.220 491 Y HN -0.396 7.877 8.280 0.156 0.101 0.531 492 L N 8.235 129.719 121.223 0.435 0.000 2.131 492 L HA -0.431 4.062 4.340 0.255 0.000 0.210 492 L C 1.768 178.732 176.870 0.157 0.000 1.092 492 L CA 3.277 58.278 54.840 0.267 0.000 0.759 492 L CB -0.311 41.876 42.059 0.214 0.000 0.903 492 L HN 0.414 8.930 8.230 0.478 0.000 0.435 493 E N -2.663 117.546 120.200 0.015 0.000 2.086 493 E HA -0.354 3.915 4.350 -0.135 0.000 0.200 493 E C 1.438 177.964 176.600 -0.125 0.000 1.012 493 E CA 2.951 59.212 56.400 -0.232 0.000 0.812 493 E CB -0.598 28.651 29.700 -0.752 0.000 0.743 493 E HN 0.189 8.650 8.360 0.200 0.018 0.453 494 L N -3.008 118.175 121.223 -0.067 0.000 2.043 494 L HA -0.288 4.065 4.340 0.023 0.000 0.212 494 L C 2.183 179.124 176.870 0.119 0.000 1.075 494 L CA 2.605 57.481 54.840 0.060 0.000 0.752 494 L CB -0.039 42.111 42.059 0.152 0.000 0.891 494 L HN -0.642 7.527 8.230 -0.099 0.001 0.432 495 Y N 0.055 120.352 120.300 -0.006 0.000 2.153 495 Y HA -0.273 4.206 4.550 -0.118 0.000 0.289 495 Y C 0.947 176.809 175.900 -0.063 0.000 1.127 495 Y CA 1.977 60.050 58.100 -0.045 0.000 1.131 495 Y CB 0.213 38.679 38.460 0.010 0.000 0.995 495 Y HN -0.573 7.750 8.280 0.247 0.105 0.505 496 R N -3.812 116.578 120.500 -0.183 0.000 3.782 496 R HA 0.181 4.291 4.340 -0.383 0.000 0.291 496 R C -0.002 176.211 176.300 -0.144 0.000 1.539 496 R CA -0.956 54.980 56.100 -0.275 0.000 1.345 496 R CB -1.478 28.669 30.300 -0.256 0.000 1.408 496 R HN -0.215 8.040 8.270 -0.025 0.000 0.654 497 K N -1.083 119.252 120.400 -0.108 0.000 2.044 497 K HA -0.097 4.163 4.320 -0.089 0.007 0.204 497 K C 0.470 177.028 176.600 -0.069 0.000 1.049 497 K CA 1.701 57.940 56.287 -0.080 0.000 0.945 497 K CB 0.436 32.905 32.500 -0.052 0.000 0.724 497 K HN -0.249 7.853 8.250 -0.101 0.088 0.440 498 Q N -2.045 117.711 119.800 -0.072 0.000 2.387 498 Q HA 0.120 4.432 4.340 -0.048 0.000 0.273 498 Q C -0.629 175.333 176.000 -0.063 0.000 1.089 498 Q CA -0.824 54.945 55.803 -0.056 0.000 0.824 498 Q CB 1.879 30.593 28.738 -0.039 0.000 1.367 498 Q HN -0.073 8.145 8.270 -0.087 0.000 0.443 499 K N 2.546 122.919 120.400 -0.045 0.000 2.218 499 K HA -0.185 4.115 4.320 -0.032 0.000 0.250 499 K C 0.058 176.642 176.600 -0.027 0.000 1.024 499 K CA 0.636 56.905 56.287 -0.031 0.000 0.842 499 K CB 0.196 32.684 32.500 -0.020 0.000 1.041 499 K HN 0.238 8.465 8.250 -0.038 0.000 0.522 500 K N -2.570 117.832 120.400 0.003 0.000 3.239 500 K HA -0.256 4.052 4.320 -0.020 0.000 0.270 500 K C -0.953 175.583 176.600 -0.106 0.000 1.049 500 K CA 0.328 56.591 56.287 -0.040 0.000 0.769 500 K CB -2.043 30.419 32.500 -0.064 0.000 1.305 500 K HN 0.304 8.573 8.250 0.031 0.000 0.469 501 H N -5.312 113.688 119.070 -0.116 0.000 3.152 501 H HA -0.310 4.106 4.556 -0.233 0.000 0.328 501 H C -0.178 175.128 175.328 -0.037 0.000 1.032 501 H CA 0.243 56.196 56.048 -0.158 0.000 1.337 501 H CB 0.289 29.917 29.762 -0.223 0.000 1.256 501 H HN -0.478 7.974 8.280 0.287 0.000 0.599 502 L N 2.460 123.706 121.223 0.038 0.000 2.456 502 L HA -0.253 4.038 4.340 -0.083 0.000 0.272 502 L C -0.334 176.559 176.870 0.038 0.000 1.189 502 L CA 0.485 55.339 54.840 0.023 0.000 0.846 502 L CB 0.033 42.139 42.059 0.079 0.000 1.111 502 L HN 0.250 8.575 8.230 0.157 0.000 0.475 503 N N 0.961 119.635 118.700 -0.043 0.000 2.418 503 N HA 0.105 4.856 4.740 0.019 0.000 0.283 503 N C 1.218 176.749 175.510 0.035 0.000 1.267 503 N CA -0.892 52.151 53.050 -0.011 0.000 0.975 503 N CB 1.072 39.529 38.487 -0.050 0.000 1.167 503 N HN 0.012 8.638 8.380 -0.067 -0.286 0.581 504 T N 2.311 116.886 114.554 0.036 0.000 2.544 504 T HA -0.508 3.864 4.350 0.036 0.000 0.264 504 T C 1.872 176.587 174.700 0.025 0.000 1.096 504 T CA 6.523 68.642 62.100 0.031 0.000 1.181 504 T CB 0.009 68.892 68.868 0.026 0.000 0.864 504 T HN 0.497 8.757 8.240 0.034 0.000 0.415 505 Q N -1.184 118.628 119.800 0.019 0.000 1.975 505 Q HA -0.441 3.912 4.340 0.022 0.000 0.205 505 Q C 2.360 178.379 176.000 0.032 0.000 0.990 505 Q CA 4.188 60.003 55.803 0.021 0.000 0.845 505 Q CB -0.317 28.429 28.738 0.013 0.000 0.913 505 Q HN 0.279 8.558 8.270 0.014 0.000 0.420 506 Q N -0.654 119.160 119.800 0.024 0.000 2.142 506 Q HA -0.362 4.174 4.340 0.037 -0.174 0.213 506 Q C 3.039 179.082 176.000 0.072 0.000 1.004 506 Q CA 2.894 58.716 55.803 0.032 0.000 0.883 506 Q CB -0.653 28.084 28.738 -0.003 0.000 0.939 506 Q HN 0.047 8.323 8.270 0.010 0.000 0.413 507 L N -1.780 119.481 121.223 0.063 0.000 2.017 507 L HA -0.410 4.005 4.340 0.125 0.000 0.208 507 L C 1.788 178.731 176.870 0.122 0.000 1.073 507 L CA 3.112 58.005 54.840 0.089 0.000 0.745 507 L CB -0.253 41.814 42.059 0.014 0.000 0.894 507 L HN 0.372 8.622 8.230 0.043 0.006 0.432 508 T N 1.063 115.659 114.554 0.070 0.000 2.624 508 T HA -0.509 3.866 4.350 0.042 0.000 0.268 508 T C 2.007 176.754 174.700 0.078 0.000 1.041 508 T CA 4.909 67.043 62.100 0.056 0.000 1.159 508 T CB -0.211 68.677 68.868 0.034 0.000 0.863 508 T HN -0.311 7.887 8.240 0.051 0.073 0.434 509 A N 1.236 124.110 122.820 0.092 0.000 1.933 509 A HA -0.280 4.076 4.320 0.060 0.000 0.218 509 A C 1.288 178.971 177.584 0.165 0.000 1.175 509 A CA 2.902 54.997 52.037 0.097 0.000 0.628 509 A CB -0.729 18.319 19.000 0.081 0.000 0.814 509 A HN -0.369 7.830 8.150 0.082 0.000 0.444 510 F N 0.368 120.340 119.950 0.038 0.000 2.091 510 F HA -0.432 4.147 4.527 0.087 0.000 0.299 510 F C 1.790 177.653 175.800 0.105 0.000 1.103 510 F CA 2.785 60.824 58.000 0.066 0.000 1.228 510 F CB -0.212 38.810 39.000 0.036 0.000 0.984 510 F HN -0.305 8.081 8.300 0.300 0.094 0.477 511 Q N -1.472 118.329 119.800 0.003 0.000 2.079 511 Q HA -0.421 3.782 4.340 -0.228 0.000 0.200 511 Q C 2.501 178.526 176.000 0.041 0.000 0.974 511 Q CA 3.687 59.446 55.803 -0.073 0.000 0.840 511 Q CB 0.065 28.783 28.738 -0.032 0.000 0.898 511 Q HN -0.405 7.941 8.270 0.127 0.000 0.430 512 L N -0.450 120.810 121.223 0.062 0.000 2.013 512 L HA -0.439 3.954 4.340 0.089 0.000 0.212 512 L C 2.297 179.247 176.870 0.134 0.000 1.073 512 L CA 3.222 58.111 54.840 0.082 0.000 0.753 512 L CB -0.472 41.614 42.059 0.045 0.000 0.890 512 L HN -0.365 7.900 8.230 0.059 0.000 0.432 513 L N -1.854 119.438 121.223 0.115 0.000 1.994 513 L HA -0.418 4.003 4.340 0.136 0.000 0.208 513 L C 2.437 179.478 176.870 0.284 0.000 1.071 513 L CA 3.121 58.061 54.840 0.167 0.000 0.745 513 L CB -0.302 41.825 42.059 0.114 0.000 0.892 513 L HN 0.184 8.467 8.230 0.088 0.000 0.431 514 F N -0.112 119.844 119.950 0.011 0.000 2.027 514 F HA -0.582 3.992 4.527 0.078 0.000 0.297 514 F C 1.377 177.282 175.800 0.175 0.000 1.129 514 F CA 4.137 62.160 58.000 0.039 0.000 1.195 514 F CB -0.060 38.833 39.000 -0.178 0.000 0.960 514 F HN -0.523 7.870 8.300 0.155 0.000 0.485 515 A N -1.468 121.579 122.820 0.379 0.000 1.892 515 A HA -0.491 3.976 4.320 0.245 0.000 0.218 515 A C 1.181 178.808 177.584 0.071 0.000 1.188 515 A CA 3.388 55.554 52.037 0.216 0.000 0.631 515 A CB -0.836 18.270 19.000 0.176 0.000 0.822 515 A HN 0.013 8.379 8.150 0.360 0.000 0.447 516 W N -0.527 120.756 121.300 -0.028 0.000 2.335 516 W HA -0.481 4.148 4.660 -0.053 0.000 0.311 516 W C 1.130 177.593 176.519 -0.092 0.000 1.213 516 W CA 4.403 61.716 57.345 -0.052 0.000 1.274 516 W CB -0.160 29.284 29.460 -0.026 0.000 1.148 516 W HN -0.399 7.993 8.180 0.352 0.000 0.498 517 R N -1.167 119.267 120.500 -0.109 0.000 2.096 517 R HA -0.589 3.163 4.340 -0.979 0.000 0.240 517 R C 1.815 177.834 176.300 -0.469 0.000 1.139 517 R CA 3.775 59.610 56.100 -0.442 0.000 0.952 517 R CB -0.422 29.801 30.300 -0.127 0.000 0.854 517 R HN 0.299 8.677 8.270 0.298 0.071 0.436 518 D N -1.446 118.633 120.400 -0.535 0.000 2.084 518 D HA -0.294 4.138 4.640 -0.347 0.000 0.194 518 D C 2.521 178.573 176.300 -0.414 0.000 0.990 518 D CA 3.241 56.818 54.000 -0.704 0.000 0.826 518 D CB -0.151 39.603 40.800 -1.742 0.000 0.971 518 D HN -0.395 7.683 8.370 -0.486 0.000 0.453 519 K N -0.010 120.152 120.400 -0.397 0.000 2.000 519 K HA -0.363 3.822 4.320 -0.226 0.000 0.218 519 K C 2.154 178.563 176.600 -0.319 0.000 1.053 519 K CA 3.307 59.420 56.287 -0.291 0.000 0.946 519 K CB -0.178 32.188 32.500 -0.223 0.000 0.723 519 K HN -0.286 7.727 8.250 -0.396 0.000 0.446 520 T N 0.594 114.848 114.554 -0.500 0.000 2.788 520 T HA -0.363 3.799 4.350 -0.314 0.000 0.268 520 T C 1.453 175.950 174.700 -0.338 0.000 1.044 520 T CA 5.086 66.906 62.100 -0.467 0.000 1.139 520 T CB -0.276 68.124 68.868 -0.781 0.000 0.867 520 T HN -0.235 7.588 8.240 -0.696 0.000 0.454 521 A N 2.319 124.929 122.820 -0.349 0.000 1.884 521 A HA -0.404 3.808 4.320 -0.181 0.000 0.219 521 A C 1.910 179.372 177.584 -0.205 0.000 1.197 521 A CA 3.208 55.111 52.037 -0.224 0.000 0.637 521 A CB -0.651 18.267 19.000 -0.137 0.000 0.827 521 A HN 0.430 8.128 8.150 -0.447 0.184 0.450 522 R N -2.443 117.938 120.500 -0.197 0.000 2.066 522 R HA -0.220 4.012 4.340 -0.181 0.000 0.232 522 R C 3.253 179.476 176.300 -0.129 0.000 1.131 522 R CA 2.866 58.869 56.100 -0.161 0.000 0.955 522 R CB -0.227 29.997 30.300 -0.127 0.000 0.851 522 R HN -0.131 8.020 8.270 -0.199 0.000 0.432 523 R N 0.776 121.197 120.500 -0.131 0.000 2.103 523 R HA -0.259 4.031 4.340 -0.083 0.000 0.242 523 R C 1.893 178.143 176.300 -0.084 0.000 1.142 523 R CA 2.568 58.607 56.100 -0.101 0.000 0.960 523 R CB -0.397 29.840 30.300 -0.106 0.000 0.858 523 R HN -0.450 7.725 8.270 -0.159 0.000 0.439 524 E N -4.285 115.860 120.200 -0.092 0.000 2.502 524 E HA -0.037 4.287 4.350 -0.044 0.000 0.194 524 E C -0.865 175.693 176.600 -0.070 0.000 1.062 524 E CA -0.119 56.247 56.400 -0.057 0.000 0.867 524 E CB -0.190 29.498 29.700 -0.021 0.000 0.888 524 E HN -0.207 8.074 8.360 -0.121 0.005 0.510 525 D N -1.621 118.722 120.400 -0.095 0.000 2.689 525 D HA -0.364 4.264 4.640 -0.118 -0.059 0.237 525 D C -1.177 175.043 176.300 -0.133 0.000 1.148 525 D CA 1.623 55.558 54.000 -0.109 0.000 0.656 525 D CB -0.867 39.880 40.800 -0.088 0.000 1.050 525 D HN -0.071 7.994 8.370 -0.103 0.244 0.426 526 E N -2.073 118.041 120.200 -0.144 0.000 2.410 526 E HA 0.398 4.629 4.350 -0.199 0.000 0.269 526 E C -1.479 175.006 176.600 -0.190 0.000 0.937 526 E CA -1.775 54.529 56.400 -0.161 0.000 0.793 526 E CB 4.489 34.128 29.700 -0.103 0.000 1.314 526 E HN -0.082 8.194 8.360 -0.141 0.000 0.447 527 S N -0.333 115.273 115.700 -0.158 0.000 2.596 527 S HA 0.072 4.303 4.470 -0.399 0.000 0.260 527 S C 1.411 175.930 174.600 -0.136 0.000 1.336 527 S CA -0.103 57.974 58.200 -0.206 0.000 0.993 527 S CB 1.128 64.286 63.200 -0.070 0.000 0.923 527 S HN 0.061 8.281 8.310 -0.150 0.000 0.567 528 Y N 1.358 121.681 120.300 0.037 0.000 2.109 528 Y HA -0.232 4.277 4.550 -0.068 0.000 0.285 528 Y C 2.584 178.486 175.900 0.003 0.000 1.131 528 Y CA 2.477 60.577 58.100 -0.001 0.000 1.121 528 Y CB -1.210 37.289 38.460 0.065 0.000 0.987 528 Y HN 0.468 8.567 8.280 -0.301 0.000 0.495 529 G N -2.045 106.877 108.800 0.203 0.000 2.553 529 G HA2 -0.337 3.678 3.960 0.091 0.000 0.218 529 G HA3 -0.337 3.704 3.960 0.135 0.000 0.218 529 G C 0.960 175.925 174.900 0.108 0.000 1.195 529 G CA 1.926 47.104 45.100 0.129 0.000 0.779 529 G HN 0.011 8.445 8.290 0.240 0.000 0.577 530 Y N 1.838 122.151 120.300 0.022 0.000 2.096 530 Y HA -0.398 4.168 4.550 0.026 0.000 0.278 530 Y C 1.221 177.129 175.900 0.014 0.000 1.192 530 Y CA 2.235 60.342 58.100 0.010 0.000 1.143 530 Y CB -0.055 38.394 38.460 -0.019 0.000 0.963 530 Y HN -0.711 7.712 8.280 0.238 0.000 0.505 531 V N -2.371 117.431 119.914 -0.187 0.000 2.214 531 V HA -0.352 3.473 4.120 -0.492 0.000 0.245 531 V C 0.042 176.049 176.094 -0.144 0.000 1.047 531 V CA 3.104 65.244 62.300 -0.268 0.000 0.998 531 V CB 0.357 32.087 31.823 -0.154 0.000 0.633 531 V HN -0.716 7.512 8.190 0.068 0.002 0.446 532 L N -4.689 116.513 121.223 -0.035 0.000 2.528 532 L HA 0.491 4.820 4.340 -0.019 0.000 0.267 532 L C -3.173 173.676 176.870 -0.035 0.000 0.961 532 L CA -2.873 51.971 54.840 0.007 0.000 0.866 532 L CB 3.325 45.468 42.059 0.140 0.000 1.248 532 L HN -0.823 7.394 8.230 -0.023 0.000 0.404 533 P HA 0.247 4.616 4.420 -0.085 0.000 0.275 533 P C -0.150 177.008 177.300 -0.236 0.000 1.270 533 P CA -0.678 62.289 63.100 -0.222 0.000 0.791 533 P CB 1.289 32.688 31.700 -0.501 0.000 1.089 534 N N -0.290 118.301 118.700 -0.182 0.000 2.092 534 N HA -0.292 4.534 4.740 0.143 0.000 0.189 534 N C 1.786 177.284 175.510 -0.019 0.000 1.040 534 N CA 3.698 56.761 53.050 0.022 0.000 0.845 534 N CB -1.005 37.559 38.487 0.129 0.000 1.017 534 N HN 0.354 8.646 8.380 -0.147 0.000 0.426 535 H N -0.783 118.355 119.070 0.113 0.000 2.289 535 H HA -0.277 4.319 4.556 0.068 0.000 0.294 535 H C 2.528 177.907 175.328 0.085 0.000 1.095 535 H CA 3.080 59.175 56.048 0.079 0.000 1.256 535 H CB -0.561 29.233 29.762 0.053 0.000 1.359 535 H HN 0.088 8.316 8.280 -0.087 0.000 0.487 536 M N -0.106 119.413 119.600 -0.136 0.000 2.065 536 M HA -0.490 4.080 4.480 0.150 0.000 0.259 536 M C 1.816 178.147 176.300 0.051 0.000 1.071 536 M CA 3.995 59.314 55.300 0.032 0.000 1.109 536 M CB -0.153 32.428 32.600 -0.031 0.000 1.313 536 M HN -0.159 7.529 8.290 -1.003 0.000 0.408 537 M N -0.059 119.569 119.600 0.048 0.000 2.116 537 M HA -0.569 3.989 4.480 0.130 0.000 0.255 537 M C 2.028 178.475 176.300 0.245 0.000 1.075 537 M CA 3.924 59.323 55.300 0.166 0.000 1.087 537 M CB 0.014 32.754 32.600 0.234 0.000 1.340 537 M HN -0.564 7.699 8.290 -0.044 0.000 0.402 538 L N -1.373 119.979 121.223 0.215 0.000 1.973 538 L HA -0.506 3.905 4.340 0.118 0.000 0.208 538 L C 1.665 178.576 176.870 0.069 0.000 1.073 538 L CA 3.072 57.978 54.840 0.111 0.000 0.746 538 L CB -0.471 41.599 42.059 0.017 0.000 0.891 538 L HN 0.263 8.594 8.230 0.183 0.009 0.433 539 K N -0.577 119.864 120.400 0.070 0.000 2.097 539 K HA -0.418 3.922 4.320 0.033 0.000 0.214 539 K C 2.697 179.323 176.600 0.043 0.000 1.052 539 K CA 3.309 59.627 56.287 0.052 0.000 0.932 539 K CB -0.168 32.373 32.500 0.069 0.000 0.716 539 K HN -0.257 8.047 8.250 0.090 0.000 0.455 540 I N -1.680 118.923 120.570 0.056 0.000 2.133 540 I HA -0.513 3.671 4.170 0.024 0.000 0.238 540 I C 1.428 177.574 176.117 0.049 0.000 1.074 540 I CA 4.188 65.513 61.300 0.041 0.000 1.342 540 I CB -0.018 38.000 38.000 0.031 0.000 1.053 540 I HN -0.173 8.075 8.210 0.072 0.006 0.404 541 A N -1.112 121.762 122.820 0.091 0.000 1.986 541 A HA -0.420 3.957 4.320 0.095 0.000 0.220 541 A C 2.257 179.872 177.584 0.050 0.000 1.171 541 A CA 3.232 55.332 52.037 0.106 0.000 0.640 541 A CB -1.123 18.008 19.000 0.218 0.000 0.811 541 A HN -0.274 7.952 8.150 0.126 0.000 0.451 542 E N -3.325 116.890 120.200 0.025 0.000 2.170 542 E HA -0.225 4.119 4.350 -0.011 0.000 0.191 542 E C 1.594 178.194 176.600 0.000 0.000 0.981 542 E CA 1.931 58.329 56.400 -0.003 0.000 0.830 542 E CB -0.039 29.650 29.700 -0.018 0.000 0.775 542 E HN 0.080 8.337 8.360 0.033 0.123 0.470 543 E N -2.587 117.617 120.200 0.008 0.000 2.047 543 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 543 E C 1.018 177.621 176.600 0.005 0.000 0.987 543 E CA 1.234 57.636 56.400 0.004 0.000 0.799 543 E CB 1.032 30.734 29.700 0.004 0.000 0.752 543 E HN -0.544 7.720 8.360 0.016 0.105 0.449 544 L N -3.568 117.663 121.223 0.013 0.000 3.677 544 L HA -0.295 4.058 4.340 0.022 0.000 0.464 544 L C -2.768 174.112 176.870 0.015 0.000 1.278 544 L CA -0.360 54.490 54.840 0.017 0.000 0.806 544 L CB -1.436 40.632 42.059 0.015 0.000 1.610 544 L HN 0.027 8.267 8.230 0.017 0.000 0.867 545 P HA 0.051 4.468 4.420 -0.005 0.000 0.269 545 P C 0.071 177.382 177.300 0.019 0.000 1.252 545 P CA -0.586 62.514 63.100 -0.001 0.000 0.780 545 P CB 0.002 31.688 31.700 -0.023 0.000 0.829 546 K N 2.064 122.479 120.400 0.025 0.000 2.218 546 K HA -0.389 4.165 4.320 0.115 -0.165 0.205 546 K C -0.273 176.352 176.600 0.042 0.000 1.046 546 K CA 2.308 58.638 56.287 0.071 0.000 0.933 546 K CB -0.286 32.242 32.500 0.047 0.000 0.728 546 K HN 0.169 8.426 8.250 0.012 0.000 0.454 547 E N -1.619 118.511 120.200 -0.115 0.000 2.227 547 E HA 0.324 4.357 4.350 -0.528 0.000 0.268 547 E C -0.661 175.671 176.600 -0.447 0.000 0.990 547 E CA -2.674 53.521 56.400 -0.341 0.000 0.856 547 E CB 0.723 30.311 29.700 -0.187 0.000 1.159 547 E HN -0.300 7.978 8.360 -0.072 0.039 0.401 548 P HA -0.103 4.153 4.420 -0.272 0.000 0.223 548 P C 0.777 177.974 177.300 -0.172 0.000 1.151 548 P CA 2.315 65.200 63.100 -0.357 0.000 0.787 548 P CB 0.639 32.162 31.700 -0.294 0.000 0.788 549 Q N -1.196 118.511 119.800 -0.154 0.000 2.084 549 Q HA -0.217 4.079 4.340 -0.074 0.000 0.202 549 Q C 1.960 177.919 176.000 -0.069 0.000 0.978 549 Q CA 3.786 59.535 55.803 -0.090 0.000 0.844 549 Q CB -0.690 28.002 28.738 -0.076 0.000 0.898 549 Q HN 0.388 8.500 8.270 -0.193 0.042 0.426 550 G N -2.719 106.037 108.800 -0.074 0.000 2.485 550 G HA2 -0.230 3.708 3.960 -0.036 0.000 0.221 550 G HA3 -0.230 3.703 3.960 -0.044 0.000 0.221 550 G C 1.205 176.082 174.900 -0.038 0.000 1.115 550 G CA 1.923 46.995 45.100 -0.047 0.000 0.751 550 G HN -0.264 7.968 8.290 -0.097 0.000 0.567 551 I N 0.754 121.294 120.570 -0.051 0.000 2.716 551 I HA -0.234 3.915 4.170 -0.035 0.000 0.259 551 I C 1.143 177.238 176.117 -0.036 0.000 1.172 551 I CA 2.049 63.322 61.300 -0.046 0.000 1.478 551 I CB 0.312 38.272 38.000 -0.068 0.000 1.104 551 I HN -0.710 7.307 8.210 -0.072 0.150 0.439 552 I N 0.503 121.051 120.570 -0.037 0.000 2.406 552 I HA -0.347 3.812 4.170 -0.018 0.000 0.249 552 I C 2.169 178.279 176.117 -0.013 0.000 1.122 552 I CA 3.424 64.710 61.300 -0.023 0.000 1.431 552 I CB -0.173 37.812 38.000 -0.026 0.000 1.087 552 I HN -0.491 7.576 8.210 -0.048 0.115 0.424 553 A N -0.269 122.542 122.820 -0.015 0.000 1.930 553 A HA -0.170 4.146 4.320 -0.005 0.000 0.217 553 A C 1.123 178.709 177.584 0.002 0.000 1.175 553 A CA 2.464 54.497 52.037 -0.008 0.000 0.627 553 A CB -0.292 18.701 19.000 -0.012 0.000 0.815 553 A HN 0.192 8.328 8.150 -0.024 0.000 0.443 554 C N -3.186 116.116 119.300 0.003 0.000 2.392 554 C HA -0.290 4.180 4.460 0.018 0.000 0.276 554 C C 0.432 175.440 174.990 0.030 0.000 1.212 554 C CA 1.156 60.184 59.018 0.017 0.000 1.791 554 C CB 0.105 27.855 27.740 0.017 0.000 2.063 554 C HN -0.317 7.909 8.230 -0.006 0.000 0.481 555 C N 0.805 120.120 119.300 0.025 0.000 2.365 555 C HA 0.165 4.656 4.460 0.051 0.000 0.349 555 C C -2.263 172.742 174.990 0.024 0.000 1.191 555 C CA -1.305 57.734 59.018 0.034 0.000 2.114 555 C CB 3.094 30.852 27.740 0.030 0.000 2.367 555 C HN -0.602 7.615 8.230 0.014 0.021 0.530 556 N N -1.126 117.590 118.700 0.028 0.000 2.905 556 N HA 0.168 4.918 4.740 0.016 0.000 0.255 556 N C -2.039 173.484 175.510 0.021 0.000 1.199 556 N CA -0.932 52.129 53.050 0.020 0.000 0.911 556 N CB 0.254 38.749 38.487 0.014 0.000 1.550 556 N HN 0.026 8.428 8.380 0.037 0.000 0.599 557 P HA 0.318 4.747 4.420 0.015 0.000 0.282 557 P C -2.038 175.274 177.300 0.020 0.000 1.286 557 P CA -0.563 62.548 63.100 0.019 0.000 0.777 557 P CB 0.825 32.537 31.700 0.020 0.000 1.184 558 V N -0.262 119.662 119.914 0.016 0.000 2.439 558 V HA 0.235 4.364 4.120 0.015 0.000 0.282 558 V C -1.328 174.774 176.094 0.014 0.000 1.039 558 V CA -2.691 59.618 62.300 0.014 0.000 0.913 558 V CB 0.192 32.021 31.823 0.010 0.000 0.983 558 V HN 0.027 8.226 8.190 0.015 0.000 0.460 559 P HA 0.353 4.773 4.420 0.001 0.000 0.272 559 P C -0.930 176.375 177.300 0.008 0.000 1.240 559 P CA -1.731 61.364 63.100 -0.008 0.000 0.791 559 P CB -0.369 31.296 31.700 -0.058 0.000 0.978 560 P HA -0.026 4.416 4.420 0.037 0.000 0.239 560 P C 0.023 177.349 177.300 0.044 0.000 1.184 560 P CA 1.372 64.495 63.100 0.039 0.000 0.760 560 P CB 0.141 31.879 31.700 0.063 0.000 0.884 561 L N -2.840 118.402 121.223 0.031 0.000 2.327 561 L HA -0.011 4.380 4.340 0.086 0.000 0.192 561 L C 1.742 178.688 176.870 0.125 0.000 1.158 561 L CA 2.188 57.073 54.840 0.076 0.000 0.813 561 L CB -0.138 41.946 42.059 0.041 0.000 1.021 561 L HN -0.626 7.515 8.230 -0.003 0.087 0.481 562 V N -1.056 118.929 119.914 0.118 0.000 2.357 562 V HA -0.535 3.642 4.120 0.095 0.000 0.257 562 V C 1.470 177.589 176.094 0.040 0.000 1.082 562 V CA 4.539 66.886 62.300 0.077 0.000 1.078 562 V CB -0.313 31.526 31.823 0.028 0.000 0.663 562 V HN -0.051 8.193 8.190 0.090 0.000 0.455 563 R N -3.526 116.997 120.500 0.039 0.000 2.075 563 R HA -0.315 4.033 4.340 0.014 0.000 0.226 563 R C 2.724 179.048 176.300 0.040 0.000 1.114 563 R CA 2.720 58.837 56.100 0.028 0.000 0.972 563 R CB -0.260 30.053 30.300 0.023 0.000 0.869 563 R HN -0.658 7.612 8.270 0.042 0.025 0.437 564 Q N -0.535 119.301 119.800 0.059 0.000 2.016 564 Q HA -0.197 4.173 4.340 0.050 0.000 0.200 564 Q C 1.716 177.767 176.000 0.085 0.000 0.978 564 Q CA 2.792 58.635 55.803 0.066 0.000 0.833 564 Q CB -0.010 28.770 28.738 0.070 0.000 0.895 564 Q HN -0.067 8.146 8.270 0.064 0.095 0.427 565 Q N -2.586 117.295 119.800 0.135 0.000 2.228 565 Q HA 0.125 4.549 4.340 0.141 0.000 0.211 565 Q C 0.818 176.868 176.000 0.084 0.000 0.890 565 Q CA -0.899 55.010 55.803 0.176 0.000 0.953 565 Q CB -0.681 28.289 28.738 0.387 0.000 1.053 565 Q HN 0.190 8.445 8.270 0.156 0.110 0.471 566 I N 1.598 122.191 120.570 0.039 0.000 2.194 566 I HA -0.492 3.707 4.170 -0.055 -0.062 0.246 566 I C 0.692 176.806 176.117 -0.005 0.000 1.093 566 I CA 2.625 63.918 61.300 -0.012 0.000 1.355 566 I CB 0.045 38.042 38.000 -0.004 0.000 1.046 566 I HN -0.860 7.176 8.210 0.053 0.206 0.413 567 N N -1.596 117.122 118.700 0.030 0.000 2.061 567 N HA -0.440 4.360 4.740 0.100 0.000 0.193 567 N C 2.041 177.555 175.510 0.007 0.000 1.030 567 N CA 3.373 56.454 53.050 0.052 0.000 0.856 567 N CB -0.758 37.758 38.487 0.048 0.000 1.023 567 N HN 0.248 8.644 8.380 0.037 0.006 0.424 568 E N 1.151 121.341 120.200 -0.017 0.000 2.031 568 E HA -0.234 4.090 4.350 -0.042 0.000 0.193 568 E C 2.227 178.674 176.600 -0.254 0.000 0.994 568 E CA 2.371 58.726 56.400 -0.076 0.000 0.800 568 E CB -0.511 29.223 29.700 0.057 0.000 0.752 568 E HN -0.579 7.707 8.360 0.024 0.088 0.447 569 M N -1.481 117.877 119.600 -0.405 0.000 2.073 569 M HA -0.430 3.617 4.480 -0.722 0.000 0.258 569 M C 2.092 178.276 176.300 -0.194 0.000 1.070 569 M CA 3.387 58.394 55.300 -0.488 0.000 1.103 569 M CB -1.227 31.084 32.600 -0.481 0.000 1.321 569 M HN -0.528 7.554 8.290 -0.347 0.000 0.405 570 H N 0.752 119.710 119.070 -0.185 0.000 2.289 570 H HA -0.408 4.084 4.556 -0.107 0.000 0.296 570 H C 2.459 177.730 175.328 -0.095 0.000 1.091 570 H CA 3.342 59.322 56.048 -0.114 0.000 1.274 570 H CB 0.668 30.383 29.762 -0.078 0.000 1.364 570 H HN -0.002 8.281 8.280 0.004 0.000 0.490 571 L N -2.088 118.957 121.223 -0.297 0.000 2.021 571 L HA -0.511 3.535 4.340 -0.490 0.000 0.215 571 L C 2.253 179.009 176.870 -0.189 0.000 1.074 571 L CA 3.244 57.892 54.840 -0.319 0.000 0.760 571 L CB -0.300 41.645 42.059 -0.191 0.000 0.889 571 L HN -0.512 7.613 8.230 -0.175 0.000 0.433 572 L N -2.400 118.734 121.223 -0.148 0.000 1.990 572 L HA -0.540 3.756 4.340 -0.073 0.000 0.213 572 L C 2.486 179.317 176.870 -0.064 0.000 1.072 572 L CA 3.008 57.788 54.840 -0.100 0.000 0.755 572 L CB -0.862 41.117 42.059 -0.134 0.000 0.889 572 L HN -0.511 7.614 8.230 -0.175 0.000 0.432 573 I N -2.581 117.957 120.570 -0.052 0.000 2.194 573 I HA -0.548 3.622 4.170 0.001 0.000 0.246 573 I C 2.737 178.851 176.117 -0.004 0.000 1.093 573 I CA 2.563 63.861 61.300 -0.004 0.000 1.355 573 I CB -1.640 36.384 38.000 0.041 0.000 1.046 573 I HN -0.447 7.721 8.210 -0.071 0.000 0.413 574 Q N -2.668 117.107 119.800 -0.041 0.000 2.172 574 Q HA -0.308 4.027 4.340 -0.008 0.000 0.200 574 Q C 2.940 178.915 176.000 -0.043 0.000 0.964 574 Q CA 2.471 58.244 55.803 -0.049 0.000 0.855 574 Q CB -1.092 27.567 28.738 -0.130 0.000 0.918 574 Q HN -0.277 7.844 8.270 -0.085 0.097 0.444 575 Q N -0.426 119.344 119.800 -0.050 0.000 2.224 575 Q HA -0.152 4.418 4.340 -0.032 -0.249 0.203 575 Q C 2.324 178.317 176.000 -0.011 0.000 0.970 575 Q CA 2.678 58.462 55.803 -0.032 0.000 0.865 575 Q CB -0.025 28.694 28.738 -0.032 0.000 0.922 575 Q HN -0.001 8.097 8.270 -0.068 0.131 0.445 576 A N -1.187 121.630 122.820 -0.004 0.000 2.030 576 A HA -0.078 4.249 4.320 0.012 0.000 0.215 576 A C 1.306 178.895 177.584 0.010 0.000 1.164 576 A CA 2.151 54.194 52.037 0.010 0.000 0.697 576 A CB -0.313 18.701 19.000 0.023 0.000 0.827 576 A HN -0.204 7.800 8.150 -0.010 0.139 0.457 577 R N -3.215 117.289 120.500 0.006 0.000 2.112 577 R HA -0.190 4.155 4.340 0.009 0.000 0.216 577 R C 1.357 177.659 176.300 0.003 0.000 1.080 577 R CA 2.280 58.384 56.100 0.007 0.000 0.996 577 R CB 0.682 30.988 30.300 0.011 0.000 0.902 577 R HN -0.564 7.606 8.270 0.001 0.101 0.449 578 E N -2.848 117.351 120.200 -0.002 0.000 2.114 578 E HA -0.336 4.013 4.350 -0.002 0.000 0.199 578 E C 0.629 177.229 176.600 -0.001 0.000 1.008 578 E CA 1.668 58.066 56.400 -0.004 0.000 0.810 578 E CB -0.092 29.602 29.700 -0.011 0.000 0.739 578 E HN -0.063 8.182 8.360 -0.006 0.112 0.456 579 M N -0.928 118.672 119.600 0.001 0.000 2.238 579 M HA 0.155 4.636 4.480 0.002 0.000 0.347 579 M C -2.169 174.134 176.300 0.005 0.000 1.173 579 M CA -2.041 53.261 55.300 0.003 0.000 1.147 579 M CB -0.611 31.992 32.600 0.004 0.000 1.547 579 M HN -0.689 7.593 8.290 0.000 0.008 0.455 580 P HA 0.034 4.457 4.420 0.005 0.000 0.274 580 P C -1.416 175.889 177.300 0.008 0.000 1.260 580 P CA -0.619 62.484 63.100 0.006 0.000 0.793 580 P CB 0.909 32.612 31.700 0.005 0.000 1.048 581 L N 0.096 121.324 121.223 0.008 0.000 2.270 581 L HA 0.029 4.377 4.340 0.012 0.000 0.286 581 L C 0.139 177.017 176.870 0.013 0.000 1.059 581 L CA -0.942 53.905 54.840 0.011 0.000 0.839 581 L CB -0.039 42.025 42.059 0.009 0.000 1.221 581 L HN 0.002 8.237 8.230 0.007 0.000 0.431 582 L N 3.315 124.547 121.223 0.015 0.000 2.558 582 L HA -0.233 4.115 4.340 0.013 0.000 0.301 582 L C 0.893 177.774 176.870 0.018 0.000 1.267 582 L CA 0.504 55.353 54.840 0.016 0.000 0.854 582 L CB 0.083 42.153 42.059 0.018 0.000 1.103 582 L HN 0.184 8.423 8.230 0.015 0.000 0.522 583 K N 1.380 121.790 120.400 0.016 0.000 2.476 583 K HA -0.268 4.061 4.320 0.015 0.000 0.273 583 K C -0.181 176.432 176.600 0.023 0.000 1.056 583 K CA 1.249 57.546 56.287 0.017 0.000 1.150 583 K CB -0.615 31.894 32.500 0.015 0.000 0.838 583 K HN 0.102 8.361 8.250 0.014 0.000 0.486 584 S N 2.739 118.453 115.700 0.023 0.000 2.584 584 S HA 0.044 4.534 4.470 0.034 0.000 0.280 584 S C -1.175 173.441 174.600 0.026 0.000 1.162 584 S CA -0.497 57.722 58.200 0.030 0.000 0.951 584 S CB 1.106 64.329 63.200 0.038 0.000 1.108 584 S HN -0.117 8.204 8.310 0.019 0.000 0.464 585 E N 6.466 126.682 120.200 0.028 0.000 2.159 585 E HA 0.013 4.373 4.350 0.017 0.000 0.272 585 E C -0.990 175.624 176.600 0.024 0.000 1.138 585 E CA 0.113 56.526 56.400 0.022 0.000 0.915 585 E CB 0.284 29.996 29.700 0.021 0.000 1.028 585 E HN 0.126 8.505 8.360 0.032 0.000 0.423 586 V N 4.443 124.367 119.914 0.016 0.000 2.732 586 V HA 0.207 4.336 4.120 0.015 0.000 0.310 586 V C -1.258 174.841 176.094 0.009 0.000 1.053 586 V CA -0.925 61.382 62.300 0.012 0.000 0.957 586 V CB 1.538 33.365 31.823 0.006 0.000 1.018 586 V HN 0.039 8.237 8.190 0.014 0.000 0.452 587 A N 6.132 128.956 122.820 0.006 0.000 2.429 587 A HA 0.299 4.622 4.320 0.004 0.000 0.289 587 A C -1.572 176.012 177.584 0.001 0.000 1.043 587 A CA 0.277 52.316 52.037 0.004 0.000 0.722 587 A CB 0.950 19.954 19.000 0.007 0.000 1.243 587 A HN 0.142 8.296 8.150 0.006 0.000 0.415 588 A N 1.624 124.444 122.820 -0.001 0.000 2.602 588 A HA 0.534 4.852 4.320 -0.003 0.000 0.290 588 A C -1.546 176.037 177.584 -0.002 0.000 1.114 588 A CA -0.261 51.774 52.037 -0.003 0.000 0.683 588 A CB 1.257 20.254 19.000 -0.005 0.000 1.281 588 A HN 0.224 8.374 8.150 0.000 0.000 0.416 589 G N -0.519 108.280 108.800 -0.003 0.000 2.141 589 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.177 589 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.177 589 G C -1.706 173.192 174.900 -0.003 0.000 1.510 589 G CA -0.112 44.987 45.100 -0.003 0.000 1.082 589 G HN -0.099 8.189 8.290 -0.004 0.000 0.622 590 V N -0.485 119.427 119.914 -0.003 0.000 2.932 590 V HA 0.415 4.533 4.120 -0.003 0.000 0.307 590 V C -1.745 174.347 176.094 -0.003 0.000 1.147 590 V CA -0.600 61.697 62.300 -0.003 0.000 0.951 590 V CB 2.018 33.838 31.823 -0.004 0.000 1.031 590 V HN -0.119 8.069 8.190 -0.004 0.000 0.426 591 K N 4.162 124.560 120.400 -0.003 0.000 2.553 591 K HA 0.280 4.598 4.320 -0.003 0.000 0.250 591 K C -0.803 175.796 176.600 -0.003 0.000 0.953 591 K CA 0.381 56.667 56.287 -0.003 0.000 0.800 591 K CB 1.095 33.593 32.500 -0.003 0.000 1.243 591 K HN 0.177 8.425 8.250 -0.003 0.000 0.435 592 K N 2.839 123.237 120.400 -0.003 0.000 2.562 592 K HA 0.321 4.639 4.320 -0.003 0.000 0.267 592 K C -2.117 174.481 176.600 -0.003 0.000 0.938 592 K CA -0.135 56.150 56.287 -0.003 0.000 0.840 592 K CB 0.693 33.191 32.500 -0.003 0.000 1.390 592 K HN 0.213 8.461 8.250 -0.003 0.000 0.428 593 S N 1.809 117.507 115.700 -0.003 0.000 2.586 593 S HA 0.549 5.017 4.470 -0.003 0.000 0.277 593 S C -1.785 172.814 174.600 -0.003 0.000 1.131 593 S CA -0.537 57.661 58.200 -0.003 0.000 0.848 593 S CB 1.763 64.961 63.200 -0.003 0.000 1.091 593 S HN 0.309 8.618 8.310 -0.003 0.000 0.453 594 S N -0.091 115.607 115.700 -0.003 0.000 2.732 594 S HA 0.869 5.337 4.470 -0.002 0.000 0.293 594 S C -1.763 172.836 174.600 -0.002 0.000 1.159 594 S CA -0.371 57.827 58.200 -0.002 0.000 0.847 594 S CB 2.449 65.647 63.200 -0.002 0.000 1.169 594 S HN 0.588 8.896 8.310 -0.003 0.000 0.501 595 G N 1.573 110.372 108.800 -0.002 0.000 3.532 595 G HA2 0.244 4.203 3.960 -0.002 0.000 0.272 595 G HA3 0.244 4.203 3.960 -0.002 0.000 0.272 595 G C -2.689 172.210 174.900 -0.002 0.000 3.843 595 G CA -0.582 44.517 45.100 -0.002 0.000 0.482 595 G HN 0.239 8.528 8.290 -0.002 0.000 0.274 596 P HA 0.588 5.007 4.420 -0.002 0.000 0.288 596 P C -0.589 176.710 177.300 -0.002 0.000 1.291 596 P CA -0.462 62.637 63.100 -0.002 0.000 0.766 596 P CB 1.262 32.961 31.700 -0.002 0.000 1.242 597 S N -2.990 112.709 115.700 -0.001 0.000 2.586 597 S HA 0.157 4.627 4.470 -0.001 0.000 0.277 597 S C -0.348 174.251 174.600 -0.001 0.000 1.131 597 S CA -0.757 57.442 58.200 -0.001 0.000 0.848 597 S CB 1.958 65.157 63.200 -0.001 0.000 1.091 597 S HN 0.133 8.442 8.310 -0.001 0.000 0.453 598 S N 2.381 118.080 115.700 -0.001 0.000 2.527 598 S HA 0.124 4.593 4.470 -0.001 0.000 0.225 598 S C 0.934 175.533 174.600 -0.001 0.000 1.046 598 S CA 0.609 58.809 58.200 -0.001 0.000 0.929 598 S CB -0.223 62.976 63.200 -0.001 0.000 0.851 598 S HN 0.691 9.001 8.310 -0.001 0.000 0.565 599 G N 0.000 108.799 108.800 -0.001 0.000 5.446 599 G HA2 0.000 nan 3.960 nan 0.000 0.244 599 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 599 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 599 G HN 0.000 8.289 8.290 -0.001 0.000 0.925