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 2a07_1_K DATA FIRST_RESID 502 DATA SEQUENCE IVRPPFTYAT LIRQAIMESS DRQLTLNEIY SWFTRTFAYF RRNAATWKNA DATA SEQUENCE VRHNLSLHKC FVRVENVKGA VWTVDEVEYQ KRR 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 502 I HA 0.000 nan 4.170 nan 0.000 0.288 502 I C 0.000 176.134 176.117 0.029 0.000 1.063 502 I CA 0.000 61.316 61.300 0.027 0.000 1.566 502 I CB 0.000 38.022 38.000 0.037 0.000 1.214 503 V N 5.054 124.964 119.914 -0.007 0.000 2.555 503 V HA 0.550 4.670 4.120 0.000 0.000 0.302 503 V C -0.013 175.942 176.094 -0.232 0.000 1.038 503 V CA -0.757 61.490 62.300 -0.089 0.000 0.887 503 V CB 2.131 33.899 31.823 -0.092 0.000 0.991 503 V HN 0.797 nan 8.190 nan 0.000 0.434 504 R N 3.763 123.958 120.500 -0.508 0.000 2.490 504 R HA 0.502 4.842 4.340 0.000 0.000 0.278 504 R C -2.691 173.241 176.300 -0.614 0.000 1.069 504 R CA -1.453 54.044 56.100 -1.004 0.000 1.080 504 R CB 0.177 29.507 30.300 -1.617 0.000 1.030 504 R HN 0.374 nan 8.270 nan 0.000 0.491 505 P HA 0.050 nan 4.420 nan 0.000 0.266 505 P C -2.199 174.860 177.300 -0.401 0.000 1.195 505 P CA -1.094 61.737 63.100 -0.449 0.000 0.768 505 P CB 0.306 31.605 31.700 -0.669 0.000 0.838 506 P HA 0.202 nan 4.420 nan 0.000 0.218 506 P C -1.116 175.601 177.300 -0.972 0.000 1.793 506 P CA 0.246 62.956 63.100 -0.650 0.000 0.941 506 P CB -0.464 30.869 31.700 -0.613 0.000 1.919 507 F N -0.704 119.166 119.950 -0.135 0.000 2.613 507 F HA 0.325 4.852 4.527 0.000 0.000 0.310 507 F C 1.134 176.892 175.800 -0.070 0.000 1.085 507 F CA -0.744 57.216 58.000 -0.066 0.000 0.945 507 F CB 1.485 40.463 39.000 -0.036 0.000 1.298 507 F HN -0.212 nan 8.300 nan 0.000 0.455 508 T N -2.365 112.310 114.554 0.202 0.000 2.828 508 T HA 0.162 4.512 4.350 0.000 0.000 0.290 508 T C 0.774 175.592 174.700 0.198 0.000 1.019 508 T CA -0.080 62.117 62.100 0.163 0.000 1.031 508 T CB 0.573 69.555 68.868 0.190 0.000 1.001 508 T HN 0.545 nan 8.240 nan 0.000 0.531 509 Y N 0.833 121.302 120.300 0.281 0.000 2.165 509 Y HA -0.036 4.514 4.550 0.000 0.000 0.286 509 Y C 2.975 179.057 175.900 0.303 0.000 1.155 509 Y CA 1.726 60.021 58.100 0.326 0.000 1.164 509 Y CB -0.756 37.883 38.460 0.298 0.000 0.978 509 Y HN 0.858 nan 8.280 nan 0.000 0.513 510 A N -0.653 122.449 122.820 0.470 0.000 1.902 510 A HA -0.210 4.110 4.320 0.000 0.000 0.217 510 A C 2.251 180.141 177.584 0.509 0.000 1.181 510 A CA 2.295 54.667 52.037 0.558 0.000 0.623 510 A CB -1.225 17.994 19.000 0.364 0.000 0.818 510 A HN 0.402 nan 8.150 nan 0.000 0.443 511 T N 0.471 115.254 114.554 0.381 0.000 2.746 511 T HA -0.081 4.269 4.350 0.000 0.000 0.267 511 T C 1.790 176.532 174.700 0.070 0.000 1.039 511 T CA 1.507 63.769 62.100 0.270 0.000 1.142 511 T CB -0.371 68.663 68.868 0.277 0.000 0.866 511 T HN 0.375 nan 8.240 nan 0.000 0.444 512 L N 0.107 121.387 121.223 0.095 0.000 2.093 512 L HA 0.018 4.358 4.340 0.000 0.000 0.208 512 L C 2.416 179.152 176.870 -0.222 0.000 1.085 512 L CA 1.049 55.864 54.840 -0.042 0.000 0.755 512 L CB -0.529 41.536 42.059 0.010 0.000 0.904 512 L HN 0.264 nan 8.230 nan 0.000 0.435 513 I N -0.414 120.168 120.570 0.021 0.000 2.202 513 I HA -0.289 3.881 4.170 0.000 0.000 0.242 513 I C 2.869 178.853 176.117 -0.222 0.000 1.091 513 I CA 1.134 62.363 61.300 -0.118 0.000 1.368 513 I CB -0.354 37.437 38.000 -0.349 0.000 1.058 513 I HN 0.258 nan 8.210 nan 0.000 0.410 514 R N 0.848 121.328 120.500 -0.034 0.000 2.091 514 R HA -0.276 4.064 4.340 0.000 0.000 0.238 514 R C 2.334 178.469 176.300 -0.275 0.000 1.136 514 R CA 1.937 57.988 56.100 -0.082 0.000 0.959 514 R CB -0.212 29.906 30.300 -0.305 0.000 0.856 514 R HN 0.243 nan 8.270 nan 0.000 0.437 515 Q N 0.438 120.022 119.800 -0.360 0.000 2.061 515 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 515 Q C 1.887 177.473 176.000 -0.690 0.000 0.984 515 Q CA 2.355 57.901 55.803 -0.428 0.000 0.846 515 Q CB -0.405 28.125 28.738 -0.347 0.000 0.902 515 Q HN 0.452 nan 8.270 nan 0.000 0.421 516 A N 0.240 122.314 122.820 -1.243 0.000 1.865 516 A HA -0.192 4.128 4.320 0.000 0.000 0.217 516 A C 2.173 179.365 177.584 -0.653 0.000 1.191 516 A CA 1.780 52.868 52.037 -1.583 0.000 0.623 516 A CB -0.905 17.261 19.000 -1.389 0.000 0.826 516 A HN 0.486 nan 8.150 nan 0.000 0.444 517 I N -0.720 119.612 120.570 -0.398 0.000 2.179 517 I HA -0.265 3.905 4.170 0.000 0.000 0.242 517 I C 2.477 178.503 176.117 -0.151 0.000 1.088 517 I CA 1.187 62.377 61.300 -0.184 0.000 1.357 517 I CB -0.363 37.595 38.000 -0.071 0.000 1.051 517 I HN 0.265 nan 8.210 nan 0.000 0.409 518 M N 0.080 119.574 119.600 -0.177 0.000 2.358 518 M HA -0.170 4.310 4.480 0.000 0.000 0.264 518 M C 1.885 178.124 176.300 -0.103 0.000 1.064 518 M CA 1.596 56.819 55.300 -0.129 0.000 1.093 518 M CB -1.054 31.459 32.600 -0.145 0.000 1.401 518 M HN 0.312 nan 8.290 nan 0.000 0.440 519 E N 0.244 120.367 120.200 -0.129 0.000 2.385 519 E HA -0.001 4.349 4.350 0.000 0.000 0.194 519 E C 0.699 177.283 176.600 -0.027 0.000 1.013 519 E CA 0.035 56.402 56.400 -0.055 0.000 0.866 519 E CB 0.205 29.904 29.700 -0.001 0.000 0.832 519 E HN 0.452 nan 8.360 nan 0.000 0.500 520 S N 0.633 116.303 115.700 -0.051 0.000 2.579 520 S HA 0.022 4.492 4.470 0.000 0.000 0.275 520 S C 1.413 176.008 174.600 -0.009 0.000 1.345 520 S CA -0.071 58.120 58.200 -0.016 0.000 1.031 520 S CB 1.571 64.758 63.200 -0.023 0.000 0.892 520 S HN 0.149 nan 8.310 nan 0.000 0.529 521 S N 0.631 116.333 115.700 0.004 0.000 2.399 521 S HA -0.125 4.345 4.470 0.000 0.000 0.231 521 S C 0.543 175.141 174.600 -0.002 0.000 1.022 521 S CA 1.101 59.302 58.200 0.002 0.000 0.983 521 S CB -0.480 62.725 63.200 0.008 0.000 0.803 521 S HN 0.800 nan 8.310 nan 0.000 0.480 522 D N 0.777 121.176 120.400 -0.002 0.000 2.462 522 D HA 0.257 4.897 4.640 0.000 0.000 0.221 522 D C -0.158 176.139 176.300 -0.006 0.000 1.173 522 D CA -0.170 53.828 54.000 -0.004 0.000 0.831 522 D CB 0.049 40.848 40.800 -0.002 0.000 1.001 522 D HN 0.291 nan 8.370 nan 0.000 0.499 523 R N 1.199 121.693 120.500 -0.011 0.000 3.333 523 R HA -0.215 4.125 4.340 0.000 0.000 0.256 523 R C -0.388 175.913 176.300 0.002 0.000 1.010 523 R CA 0.669 56.761 56.100 -0.014 0.000 0.680 523 R CB -1.772 28.520 30.300 -0.013 0.000 1.102 523 R HN 0.468 nan 8.270 nan 0.000 0.440 524 Q N -0.580 119.222 119.800 0.005 0.000 2.438 524 Q HA 0.714 5.054 4.340 0.000 0.000 0.272 524 Q C -1.419 174.597 176.000 0.026 0.000 0.994 524 Q CA -1.182 54.635 55.803 0.022 0.000 0.887 524 Q CB 1.948 30.691 28.738 0.008 0.000 1.432 524 Q HN 0.132 nan 8.270 nan 0.000 0.392 525 L N 1.541 122.799 121.223 0.058 0.000 2.505 525 L HA 0.568 4.908 4.340 0.000 0.000 0.259 525 L C -0.052 176.884 176.870 0.110 0.000 0.952 525 L CA -0.907 53.971 54.840 0.064 0.000 0.840 525 L CB 2.731 44.817 42.059 0.045 0.000 1.358 525 L HN 0.995 nan 8.230 nan 0.000 0.409 526 T N -1.434 113.167 114.554 0.078 0.000 2.788 526 T HA 0.193 4.543 4.350 0.000 0.000 0.287 526 T C 0.914 175.676 174.700 0.103 0.000 1.007 526 T CA -0.519 61.634 62.100 0.088 0.000 1.005 526 T CB 1.135 70.023 68.868 0.034 0.000 1.012 526 T HN 0.492 nan 8.240 nan 0.000 0.530 527 L N 1.049 122.331 121.223 0.098 0.000 2.042 527 L HA -0.067 4.273 4.340 0.000 0.000 0.210 527 L C 2.443 179.034 176.870 -0.465 0.000 1.076 527 L CA 1.908 56.638 54.840 -0.183 0.000 0.749 527 L CB -1.207 40.730 42.059 -0.202 0.000 0.893 527 L HN 0.873 nan 8.230 nan 0.000 0.432 528 N N -0.621 117.929 118.700 -0.252 0.000 2.223 528 N HA -0.219 4.521 4.740 0.000 0.000 0.185 528 N C 1.672 177.211 175.510 0.048 0.000 1.016 528 N CA 1.396 54.381 53.050 -0.109 0.000 0.863 528 N CB 0.056 38.567 38.487 0.039 0.000 0.983 528 N HN 0.576 nan 8.380 nan 0.000 0.429 529 E N 0.325 120.555 120.200 0.049 0.000 2.150 529 E HA -0.089 4.261 4.350 0.000 0.000 0.193 529 E C 2.027 178.740 176.600 0.188 0.000 0.985 529 E CA 0.619 57.092 56.400 0.121 0.000 0.814 529 E CB 0.121 29.875 29.700 0.090 0.000 0.752 529 E HN 0.440 nan 8.360 nan 0.000 0.466 530 I N 0.187 120.828 120.570 0.118 0.000 2.252 530 I HA -0.270 3.900 4.170 0.000 0.000 0.245 530 I C 1.936 178.359 176.117 0.510 0.000 1.102 530 I CA 1.141 62.578 61.300 0.228 0.000 1.385 530 I CB -0.299 37.724 38.000 0.038 0.000 1.064 530 I HN 0.188 nan 8.210 nan 0.000 0.414 531 Y N 0.606 121.095 120.300 0.315 0.000 2.128 531 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 531 Y C 2.972 179.164 175.900 0.488 0.000 1.154 531 Y CA 0.924 59.291 58.100 0.443 0.000 1.149 531 Y CB -0.338 38.282 38.460 0.267 0.000 0.976 531 Y HN 0.132 nan 8.280 nan 0.000 0.505 532 S N -0.609 115.398 115.700 0.512 0.000 2.383 532 S HA -0.252 4.219 4.470 0.000 0.000 0.229 532 S C 1.440 176.243 174.600 0.338 0.000 1.030 532 S CA 1.435 59.853 58.200 0.364 0.000 1.002 532 S CB -0.646 62.708 63.200 0.257 0.000 0.829 532 S HN 0.632 nan 8.310 nan 0.000 0.467 533 W N 1.276 122.700 121.300 0.207 0.000 2.358 533 W HA -0.082 4.579 4.660 0.000 0.000 0.303 533 W C 1.548 178.104 176.519 0.061 0.000 1.208 533 W CA 1.060 58.462 57.345 0.095 0.000 1.274 533 W CB -0.498 28.999 29.460 0.062 0.000 1.138 533 W HN 0.229 nan 8.180 nan 0.000 0.515 534 F N 0.678 120.784 119.950 0.260 0.000 2.102 534 F HA -0.263 4.264 4.527 0.000 0.000 0.298 534 F C 2.924 178.670 175.800 -0.091 0.000 1.105 534 F CA 2.638 60.597 58.000 -0.068 0.000 1.239 534 F CB -1.080 37.623 39.000 -0.495 0.000 0.991 534 F HN -0.081 nan 8.300 nan 0.000 0.474 535 T N -1.464 113.200 114.554 0.183 0.000 2.821 535 T HA -0.201 4.149 4.350 0.000 0.000 0.267 535 T C 2.093 176.810 174.700 0.029 0.000 1.046 535 T CA 1.113 63.305 62.100 0.153 0.000 1.139 535 T CB -0.495 68.525 68.868 0.252 0.000 0.871 535 T HN 0.256 nan 8.240 nan 0.000 0.454 536 R N 0.975 121.444 120.500 -0.053 0.000 2.092 536 R HA -0.062 4.278 4.340 0.000 0.000 0.231 536 R C 2.040 178.138 176.300 -0.336 0.000 1.119 536 R CA 1.736 57.745 56.100 -0.153 0.000 0.970 536 R CB -0.669 29.544 30.300 -0.145 0.000 0.864 536 R HN 0.452 nan 8.270 nan 0.000 0.440 537 T N -0.254 113.940 114.554 -0.599 0.000 2.937 537 T HA 0.101 4.451 4.350 0.000 0.000 0.260 537 T C -0.049 174.023 174.700 -1.047 0.000 1.051 537 T CA 0.834 62.305 62.100 -1.050 0.000 1.141 537 T CB 0.026 67.763 68.868 -1.885 0.000 0.879 537 T HN 0.059 nan 8.240 nan 0.000 0.459 538 F N -0.728 119.136 119.950 -0.144 0.000 2.556 538 F HA 0.666 5.193 4.527 0.000 0.000 0.314 538 F C 0.967 176.749 175.800 -0.031 0.000 1.106 538 F CA -1.366 56.605 58.000 -0.049 0.000 0.911 538 F CB 1.296 40.313 39.000 0.029 0.000 1.190 538 F HN -0.105 nan 8.300 nan 0.000 0.448 539 A N 2.035 124.932 122.820 0.129 0.000 1.940 539 A HA -0.247 4.073 4.320 0.000 0.000 0.219 539 A C 1.927 179.512 177.584 0.002 0.000 1.176 539 A CA 1.682 53.749 52.037 0.051 0.000 0.631 539 A CB -1.158 17.862 19.000 0.034 0.000 0.814 539 A HN 0.905 nan 8.150 nan 0.000 0.446 540 Y N -0.309 119.872 120.300 -0.198 0.000 2.193 540 Y HA -0.245 4.305 4.550 0.000 0.000 0.285 540 Y C 1.375 176.942 175.900 -0.556 0.000 1.166 540 Y CA 1.932 59.769 58.100 -0.438 0.000 1.181 540 Y CB -0.410 37.610 38.460 -0.734 0.000 0.976 540 Y HN 0.314 nan 8.280 nan 0.000 0.520 541 F N -0.329 119.539 119.950 -0.135 0.000 2.731 541 F HA 0.188 4.715 4.527 0.000 0.000 0.304 541 F C 1.393 177.075 175.800 -0.197 0.000 1.133 541 F CA 0.123 57.792 58.000 -0.552 0.000 1.380 541 F CB -0.037 38.480 39.000 -0.805 0.000 1.079 541 F HN -0.174 nan 8.300 nan 0.000 0.550 542 R N 1.254 121.777 120.500 0.038 0.000 2.480 542 R HA 0.186 4.526 4.340 0.000 0.000 0.277 542 R C 0.152 176.521 176.300 0.115 0.000 1.008 542 R CA -0.044 56.129 56.100 0.122 0.000 1.090 542 R CB 0.105 30.446 30.300 0.069 0.000 1.234 542 R HN 0.160 nan 8.270 nan 0.000 0.549 543 R N -1.582 118.994 120.500 0.128 0.000 2.716 543 R HA 0.177 4.517 4.340 0.000 0.000 0.271 543 R C -1.065 175.331 176.300 0.161 0.000 1.028 543 R CA -0.882 55.273 56.100 0.092 0.000 0.883 543 R CB 0.253 30.544 30.300 -0.014 0.000 1.250 543 R HN 0.082 nan 8.270 nan 0.000 0.465 544 N N -0.184 118.568 118.700 0.087 0.000 2.725 544 N HA -0.256 4.484 4.740 0.000 0.000 0.251 544 N C 0.822 176.372 175.510 0.067 0.000 1.031 544 N CA 0.582 53.672 53.050 0.066 0.000 0.720 544 N CB -0.612 37.902 38.487 0.045 0.000 0.930 544 N HN 0.761 nan 8.380 nan 0.000 0.543 545 A N 0.316 123.103 122.820 -0.055 0.000 1.948 545 A HA -0.057 4.263 4.320 0.000 0.000 0.220 545 A C 2.494 179.680 177.584 -0.662 0.000 1.177 545 A CA 2.003 53.696 52.037 -0.573 0.000 0.636 545 A CB -0.688 18.063 19.000 -0.415 0.000 0.815 545 A HN 0.692 nan 8.150 nan 0.000 0.449 546 A N -1.097 121.523 122.820 -0.334 0.000 1.948 546 A HA -0.145 4.175 4.320 0.000 0.000 0.220 546 A C 2.316 179.755 177.584 -0.242 0.000 1.177 546 A CA 2.507 54.384 52.037 -0.268 0.000 0.636 546 A CB -1.180 17.729 19.000 -0.152 0.000 0.815 546 A HN 0.464 nan 8.150 nan 0.000 0.449 547 T N -0.505 113.957 114.554 -0.154 0.000 2.735 547 T HA -0.118 4.232 4.350 0.000 0.000 0.256 547 T C 1.773 176.473 174.700 -0.000 0.000 1.042 547 T CA 1.225 63.300 62.100 -0.042 0.000 1.147 547 T CB -0.418 68.495 68.868 0.075 0.000 0.865 547 T HN 0.912 nan 8.240 nan 0.000 0.421 548 W N 2.125 123.445 121.300 0.034 0.000 2.467 548 W HA 0.119 4.779 4.660 0.000 0.000 0.275 548 W C 1.416 177.843 176.519 -0.153 0.000 1.239 548 W CA 0.433 57.831 57.345 0.089 0.000 1.266 548 W CB -0.620 29.119 29.460 0.465 0.000 1.112 548 W HN 0.237 nan 8.180 nan 0.000 0.576 549 K N 0.825 120.712 120.400 -0.855 0.000 2.148 549 K HA -0.188 4.132 4.320 0.000 0.000 0.204 549 K C 1.927 178.318 176.600 -0.349 0.000 1.050 549 K CA 1.585 57.355 56.287 -0.862 0.000 0.942 549 K CB -0.350 31.346 32.500 -1.340 0.000 0.724 549 K HN -0.010 nan 8.250 nan 0.000 0.446 550 N N 1.434 119.954 118.700 -0.299 0.000 2.142 550 N HA -0.134 4.606 4.740 0.000 0.000 0.186 550 N C 1.573 176.986 175.510 -0.163 0.000 1.023 550 N CA 1.617 54.560 53.050 -0.178 0.000 0.852 550 N CB -0.149 38.244 38.487 -0.156 0.000 0.998 550 N HN 0.150 nan 8.380 nan 0.000 0.424 551 A N 0.190 122.870 122.820 -0.234 0.000 1.908 551 A HA -0.079 4.241 4.320 0.000 0.000 0.218 551 A C 2.509 179.845 177.584 -0.412 0.000 1.181 551 A CA 1.765 53.565 52.037 -0.395 0.000 0.627 551 A CB -0.955 17.545 19.000 -0.833 0.000 0.818 551 A HN 0.171 nan 8.150 nan 0.000 0.445 552 V N -0.003 119.687 119.914 -0.375 0.000 2.295 552 V HA -0.273 3.847 4.120 0.000 0.000 0.246 552 V C 2.661 178.593 176.094 -0.270 0.000 1.049 552 V CA 2.279 64.402 62.300 -0.295 0.000 1.024 552 V CB -0.814 30.876 31.823 -0.221 0.000 0.648 552 V HN 0.530 nan 8.190 nan 0.000 0.447 553 R N -0.719 119.672 120.500 -0.183 0.000 2.081 553 R HA -0.207 4.133 4.340 0.000 0.000 0.235 553 R C 2.337 178.539 176.300 -0.162 0.000 1.131 553 R CA 1.937 57.923 56.100 -0.190 0.000 0.960 553 R CB -0.595 29.662 30.300 -0.073 0.000 0.856 553 R HN 0.693 nan 8.270 nan 0.000 0.436 554 H N 0.994 119.953 119.070 -0.184 0.000 2.319 554 H HA -0.074 4.482 4.556 0.000 0.000 0.299 554 H C 1.615 176.852 175.328 -0.152 0.000 1.092 554 H CA 2.198 58.158 56.048 -0.146 0.000 1.302 554 H CB -0.166 29.517 29.762 -0.132 0.000 1.373 554 H HN 0.125 nan 8.280 nan 0.000 0.497 555 N N -0.337 118.242 118.700 -0.201 0.000 2.120 555 N HA -0.092 4.648 4.740 0.000 0.000 0.188 555 N C 1.944 177.413 175.510 -0.067 0.000 1.024 555 N CA 1.263 54.256 53.050 -0.095 0.000 0.852 555 N CB -0.126 38.453 38.487 0.152 0.000 1.003 555 N HN 0.298 nan 8.380 nan 0.000 0.424 556 L N -0.236 120.782 121.223 -0.341 0.000 2.012 556 L HA -0.182 4.158 4.340 0.000 0.000 0.210 556 L C 2.157 178.898 176.870 -0.214 0.000 1.073 556 L CA 1.046 55.554 54.840 -0.555 0.000 0.748 556 L CB -0.378 40.839 42.059 -1.402 0.000 0.891 556 L HN 0.188 nan 8.230 nan 0.000 0.431 557 S N -0.313 115.273 115.700 -0.190 0.000 2.357 557 S HA -0.128 4.342 4.470 0.000 0.000 0.221 557 S C 1.803 176.365 174.600 -0.064 0.000 1.031 557 S CA 0.882 59.078 58.200 -0.007 0.000 0.982 557 S CB -0.277 62.918 63.200 -0.009 0.000 0.853 557 S HN 0.200 nan 8.310 nan 0.000 0.458 558 L N 2.238 123.291 121.223 -0.285 0.000 1.989 558 L HA -0.085 4.255 4.340 0.000 0.000 0.211 558 L C 0.437 177.135 176.870 -0.286 0.000 1.071 558 L CA 1.718 56.316 54.840 -0.402 0.000 0.749 558 L CB -0.585 40.978 42.059 -0.827 0.000 0.890 558 L HN 0.324 nan 8.230 nan 0.000 0.431 559 H N 0.955 120.048 119.070 0.038 0.000 2.742 559 H HA 0.144 4.700 4.556 0.000 0.000 0.302 559 H C 0.997 176.344 175.328 0.031 0.000 1.069 559 H CA -0.294 55.778 56.048 0.040 0.000 1.446 559 H CB 0.895 30.699 29.762 0.071 0.000 1.462 559 H HN 0.160 nan 8.280 nan 0.000 0.499 560 K N 2.101 122.563 120.400 0.103 0.000 2.280 560 K HA -0.085 4.235 4.320 0.000 0.000 0.202 560 K C 1.914 178.520 176.600 0.009 0.000 1.047 560 K CA 0.930 57.254 56.287 0.063 0.000 0.942 560 K CB -0.392 32.130 32.500 0.037 0.000 0.739 560 K HN 0.652 nan 8.250 nan 0.000 0.457 561 C N -0.086 119.142 119.300 -0.121 0.000 2.437 561 C HA 0.074 4.534 4.460 0.000 0.000 0.283 561 C C 1.102 175.900 174.990 -0.320 0.000 1.424 561 C CA -0.646 58.215 59.018 -0.262 0.000 1.782 561 C CB -1.724 25.785 27.740 -0.384 0.000 1.833 561 C HN 0.071 nan 8.230 nan 0.000 0.532 562 F N 1.396 121.464 119.950 0.196 0.000 2.385 562 F HA 0.572 5.099 4.527 0.000 0.000 0.360 562 F C -0.051 175.964 175.800 0.358 0.000 1.122 562 F CA -0.746 57.406 58.000 0.254 0.000 1.090 562 F CB 1.185 40.295 39.000 0.183 0.000 1.150 562 F HN -0.184 nan 8.300 nan 0.000 0.472 563 V N 4.291 124.476 119.914 0.452 0.000 2.384 563 V HA 0.377 4.497 4.120 0.000 0.000 0.287 563 V C 0.047 176.165 176.094 0.039 0.000 1.020 563 V CA -1.021 61.421 62.300 0.236 0.000 0.850 563 V CB 1.560 33.446 31.823 0.105 0.000 0.987 563 V HN 0.679 nan 8.190 nan 0.000 0.436 564 R N 3.743 124.056 120.500 -0.312 0.000 2.347 564 R HA 0.498 4.838 4.340 0.000 0.000 0.304 564 R C -1.223 174.831 176.300 -0.411 0.000 1.072 564 R CA -0.157 55.430 56.100 -0.856 0.000 0.980 564 R CB 0.944 30.581 30.300 -1.105 0.000 0.986 564 R HN 0.538 nan 8.270 nan 0.000 0.448 565 V N 4.967 124.663 119.914 -0.362 0.000 2.326 565 V HA 0.176 4.296 4.120 0.000 0.000 0.281 565 V C -0.026 175.946 176.094 -0.203 0.000 1.015 565 V CA -0.689 61.488 62.300 -0.205 0.000 0.823 565 V CB 1.221 32.968 31.823 -0.127 0.000 1.009 565 V HN 0.830 nan 8.190 nan 0.000 0.436 566 E N 4.281 124.381 120.200 -0.167 0.000 2.383 566 E HA 0.345 4.695 4.350 0.000 0.000 0.264 566 E C -0.218 176.324 176.600 -0.097 0.000 1.050 566 E CA -0.092 56.225 56.400 -0.137 0.000 0.896 566 E CB 0.789 30.423 29.700 -0.110 0.000 0.982 566 E HN 0.921 nan 8.360 nan 0.000 0.424 567 N N 0.412 119.063 118.700 -0.082 0.000 2.972 567 N HA 0.109 4.849 4.740 0.000 0.000 0.262 567 N C 0.128 175.610 175.510 -0.046 0.000 1.478 567 N CA -0.674 52.341 53.050 -0.058 0.000 0.841 567 N CB 0.468 38.923 38.487 -0.054 0.000 1.512 567 N HN 0.154 nan 8.380 nan 0.000 0.548 568 V N 0.272 120.165 119.914 -0.034 0.000 2.324 568 V HA -0.229 3.891 4.120 0.000 0.000 0.250 568 V C 1.668 177.747 176.094 -0.025 0.000 1.060 568 V CA 1.959 64.243 62.300 -0.027 0.000 1.042 568 V CB -0.783 31.028 31.823 -0.020 0.000 0.650 568 V HN 0.670 nan 8.190 nan 0.000 0.450 569 K N -0.709 119.676 120.400 -0.025 0.000 2.444 569 K HA 0.337 4.657 4.320 0.000 0.000 0.193 569 K C 1.081 177.665 176.600 -0.026 0.000 1.024 569 K CA 0.655 56.930 56.287 -0.021 0.000 1.077 569 K CB 0.620 33.111 32.500 -0.015 0.000 0.833 569 K HN 0.579 nan 8.250 nan 0.000 0.517 570 G N 0.632 109.409 108.800 -0.039 0.000 1.884 570 G HA2 0.260 4.220 3.960 0.000 0.000 0.053 570 G HA3 0.260 4.220 3.960 0.000 0.000 0.053 570 G C -1.503 173.348 174.900 -0.081 0.000 0.780 570 G CA -0.254 44.817 45.100 -0.049 0.000 1.118 570 G HN 0.301 nan 8.290 nan 0.000 0.344 571 A N -1.077 121.681 122.820 -0.103 0.000 2.594 571 A HA 0.865 5.185 4.320 0.000 0.000 0.296 571 A C -0.650 176.813 177.584 -0.202 0.000 1.061 571 A CA 0.267 52.195 52.037 -0.181 0.000 0.689 571 A CB 1.260 20.106 19.000 -0.256 0.000 1.280 571 A HN 2.180 nan 8.150 nan 0.000 0.406 572 V N -2.387 117.382 119.914 -0.242 0.000 2.960 572 V HA 0.909 5.029 4.120 0.000 0.000 0.315 572 V C -0.852 175.052 176.094 -0.317 0.000 1.087 572 V CA -1.195 61.002 62.300 -0.172 0.000 0.982 572 V CB 1.508 33.289 31.823 -0.070 0.000 1.039 572 V HN 0.899 nan 8.190 nan 0.000 0.437 573 W N 1.011 122.294 121.300 -0.027 0.000 2.496 573 W HA 0.757 5.417 4.660 0.000 0.000 0.327 573 W C 0.416 176.944 176.519 0.014 0.000 1.086 573 W CA 0.134 57.475 57.345 -0.006 0.000 1.222 573 W CB 2.125 31.559 29.460 -0.043 0.000 1.304 573 W HN 1.000 nan 8.180 nan 0.000 0.547 574 T N -1.410 113.310 114.554 0.277 0.000 2.864 574 T HA 0.795 5.145 4.350 0.000 0.000 0.289 574 T C -1.342 173.520 174.700 0.269 0.000 1.082 574 T CA -0.936 61.277 62.100 0.189 0.000 1.009 574 T CB 1.438 70.358 68.868 0.087 0.000 1.234 574 T HN 0.116 nan 8.240 nan 0.000 0.526 575 V N 1.717 121.732 119.914 0.167 0.000 2.448 575 V HA 0.453 4.573 4.120 0.000 0.000 0.295 575 V C -0.653 175.465 176.094 0.040 0.000 1.025 575 V CA -0.742 61.636 62.300 0.129 0.000 0.859 575 V CB 1.555 33.418 31.823 0.067 0.000 0.988 575 V HN 1.049 nan 8.190 nan 0.000 0.431 576 D N 3.356 123.763 120.400 0.012 0.000 2.468 576 D HA 0.126 4.766 4.640 0.000 0.000 0.218 576 D C 1.023 177.327 176.300 0.006 0.000 1.155 576 D CA -0.185 53.819 54.000 0.007 0.000 0.924 576 D CB 1.408 42.212 40.800 0.006 0.000 1.029 576 D HN 0.646 nan 8.370 nan 0.000 0.515 577 E N 2.472 122.679 120.200 0.011 0.000 2.097 577 E HA -0.178 4.172 4.350 0.000 0.000 0.196 577 E C 1.699 178.339 176.600 0.067 0.000 1.000 577 E CA 1.310 57.732 56.400 0.037 0.000 0.804 577 E CB -0.129 29.578 29.700 0.011 0.000 0.740 577 E HN 0.360 nan 8.360 nan 0.000 0.454 578 V N 0.557 120.491 119.914 0.033 0.000 2.332 578 V HA -0.260 3.860 4.120 0.000 0.000 0.248 578 V C 2.389 178.493 176.094 0.016 0.000 1.055 578 V CA 2.224 64.538 62.300 0.023 0.000 1.038 578 V CB -0.661 31.169 31.823 0.011 0.000 0.651 578 V HN 0.270 nan 8.190 nan 0.000 0.450 579 E N -0.520 119.686 120.200 0.010 0.000 2.047 579 E HA -0.231 4.119 4.350 0.000 0.000 0.191 579 E C 2.043 178.624 176.600 -0.031 0.000 0.987 579 E CA 1.498 57.889 56.400 -0.015 0.000 0.799 579 E CB -0.544 29.142 29.700 -0.024 0.000 0.752 579 E HN 0.675 nan 8.360 nan 0.000 0.449 580 Y N 0.941 121.160 120.300 -0.136 0.000 2.193 580 Y HA -0.263 4.287 4.550 0.000 0.000 0.285 580 Y C 1.938 177.780 175.900 -0.096 0.000 1.166 580 Y CA 1.915 59.919 58.100 -0.160 0.000 1.181 580 Y CB -0.020 38.344 38.460 -0.160 0.000 0.976 580 Y HN 0.082 nan 8.280 nan 0.000 0.520 581 Q N 1.050 120.842 119.800 -0.014 0.000 2.224 581 Q HA -0.074 4.266 4.340 0.000 0.000 0.203 581 Q C 0.318 176.247 176.000 -0.118 0.000 0.970 581 Q CA 1.101 56.866 55.803 -0.064 0.000 0.865 581 Q CB -0.262 28.490 28.738 0.022 0.000 0.922 581 Q HN 0.470 nan 8.270 nan 0.000 0.445 582 K N 0.964 121.300 120.400 -0.105 0.000 2.326 582 K HA 0.120 4.440 4.320 0.000 0.000 0.275 582 K C 0.427 176.949 176.600 -0.130 0.000 1.018 582 K CA -0.387 55.846 56.287 -0.090 0.000 0.962 582 K CB 0.832 33.296 32.500 -0.059 0.000 0.953 582 K HN -0.095 nan 8.250 nan 0.000 0.475 583 R N 0.316 120.757 120.500 -0.098 0.000 3.840 583 R HA -0.159 4.181 4.340 0.000 0.000 0.464 583 R C -0.281 175.942 176.300 -0.128 0.000 0.986 583 R CA 1.270 57.311 56.100 -0.098 0.000 1.305 583 R CB -1.313 28.927 30.300 -0.101 0.000 1.950 583 R HN 0.769 nan 8.270 nan 0.000 0.526 584 R N 0.000 120.405 120.500 -0.158 0.000 2.786 584 R HA 0.000 4.340 4.340 0.000 0.000 0.208 584 R CA 0.000 56.001 56.100 -0.165 0.000 0.921 584 R CB 0.000 30.108 30.300 -0.321 0.000 0.687 584 R HN 0.000 nan 8.270 nan 0.000 0.535