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 2ywy_1_D DATA FIRST_RESID 1 DATA SEQUENCE AWVDQTPRSV TKETGESLTI NcALKNAADD LERTDWYRTT LGSTNEQKIS DATA SEQUENCE IGGRYVETVN KGSKSFSLRI RDLRVEDSGT YKcGAYFSXX XXXXXXXXPG DATA SEQUENCE EKGAGTVLTV KAA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.747 177.584 0.271 0.000 1.274 1 A CA 0.000 52.108 52.037 0.118 0.000 0.836 1 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 2 W N 0.999 122.296 121.300 -0.005 0.000 3.137 2 W HA 0.685 5.346 4.660 0.001 0.000 0.324 2 W C -2.081 174.445 176.519 0.013 0.000 1.253 2 W CA -1.155 56.200 57.345 0.016 0.000 1.183 2 W CB 0.885 30.348 29.460 0.004 0.000 1.424 2 W HN 0.643 nan 8.180 nan 0.000 0.566 3 V N 2.501 122.420 119.914 0.009 0.000 2.347 3 V HA 0.074 4.194 4.120 0.001 0.000 0.280 3 V C -0.419 175.554 176.094 -0.202 0.000 1.021 3 V CA -0.035 62.146 62.300 -0.198 0.000 0.847 3 V CB 0.970 32.767 31.823 -0.044 0.000 0.990 3 V HN 0.475 nan 8.190 nan 0.000 0.444 4 D N 4.418 124.488 120.400 -0.550 0.000 2.325 4 D HA 0.229 4.869 4.640 0.001 0.000 0.251 4 D C -0.128 176.081 176.300 -0.151 0.000 1.196 4 D CA 0.240 54.066 54.000 -0.292 0.000 0.866 4 D CB 0.747 41.277 40.800 -0.451 0.000 1.101 4 D HN 0.652 nan 8.370 nan 0.000 0.476 5 Q N 2.702 122.487 119.800 -0.024 0.000 2.333 5 Q HA 0.578 4.918 4.340 0.001 0.000 0.267 5 Q C -1.293 174.719 176.000 0.019 0.000 1.012 5 Q CA -0.732 55.052 55.803 -0.031 0.000 0.824 5 Q CB 1.333 30.072 28.738 0.002 0.000 1.290 5 Q HN 0.532 nan 8.270 nan 0.000 0.449 6 T N 1.062 115.620 114.554 0.007 0.000 2.903 6 T HA 0.694 5.044 4.350 0.001 0.000 0.299 6 T C -2.829 171.882 174.700 0.018 0.000 1.093 6 T CA -1.799 60.313 62.100 0.020 0.000 1.002 6 T CB 1.806 70.679 68.868 0.009 0.000 1.127 6 T HN 0.442 nan 8.240 nan 0.000 0.488 7 P HA 0.392 nan 4.420 nan 0.000 0.282 7 P C 0.454 177.778 177.300 0.039 0.000 1.259 7 P CA -0.785 62.328 63.100 0.021 0.000 0.826 7 P CB 1.731 33.436 31.700 0.008 0.000 1.064 8 R N 1.269 121.794 120.500 0.043 0.000 2.075 8 R HA -0.019 4.321 4.340 0.001 0.000 0.232 8 R C 0.458 176.790 176.300 0.053 0.000 1.126 8 R CA 1.510 57.642 56.100 0.054 0.000 0.963 8 R CB -0.100 30.229 30.300 0.047 0.000 0.858 8 R HN 0.716 nan 8.270 nan 0.000 0.435 9 S N -1.364 114.358 115.700 0.038 0.000 2.556 9 S HA 0.597 5.067 4.470 0.001 0.000 0.271 9 S C -1.087 173.523 174.600 0.017 0.000 1.135 9 S CA -0.858 57.363 58.200 0.034 0.000 0.858 9 S CB 2.365 65.586 63.200 0.034 0.000 1.114 9 S HN -0.003 nan 8.310 nan 0.000 0.468 10 V N 0.764 120.685 119.914 0.011 0.000 3.077 10 V HA 0.784 4.905 4.120 0.001 0.000 0.299 10 V C -1.202 174.889 176.094 -0.004 0.000 1.276 10 V CA 0.065 62.363 62.300 -0.004 0.000 0.993 10 V CB 2.224 34.034 31.823 -0.021 0.000 1.076 10 V HN 1.286 nan 8.190 nan 0.000 0.434 11 T N 5.836 120.386 114.554 -0.006 0.000 2.786 11 T HA 0.644 4.994 4.350 0.001 0.000 0.283 11 T C -0.808 173.884 174.700 -0.013 0.000 0.992 11 T CA -0.549 61.548 62.100 -0.005 0.000 0.954 11 T CB 0.784 69.653 68.868 0.002 0.000 0.934 11 T HN 0.686 nan 8.240 nan 0.000 0.440 12 K N 3.262 123.651 120.400 -0.017 0.000 2.306 12 K HA 0.552 4.873 4.320 0.001 0.000 0.236 12 K C -0.250 176.340 176.600 -0.018 0.000 1.013 12 K CA -0.918 55.354 56.287 -0.025 0.000 0.857 12 K CB 1.495 33.971 32.500 -0.040 0.000 1.214 12 K HN 0.633 nan 8.250 nan 0.000 0.449 13 E N 0.987 121.175 120.200 -0.020 0.000 2.214 13 E HA 0.214 4.564 4.350 0.001 0.000 0.274 13 E C -0.545 176.043 176.600 -0.020 0.000 0.977 13 E CA -0.533 55.857 56.400 -0.016 0.000 0.827 13 E CB 1.211 30.902 29.700 -0.015 0.000 1.130 13 E HN 0.382 nan 8.360 nan 0.000 0.394 14 T N 0.973 115.518 114.554 -0.015 0.000 2.903 14 T HA 0.126 4.476 4.350 0.001 0.000 0.299 14 T C 1.196 175.882 174.700 -0.023 0.000 1.041 14 T CA 1.667 63.757 62.100 -0.017 0.000 1.138 14 T CB 0.070 68.932 68.868 -0.011 0.000 1.040 14 T HN 0.783 nan 8.240 nan 0.000 0.524 15 G N 2.730 111.512 108.800 -0.031 0.000 2.253 15 G HA2 -0.211 3.749 3.960 0.001 0.000 0.251 15 G HA3 -0.211 3.749 3.960 0.001 0.000 0.251 15 G C 0.068 174.942 174.900 -0.043 0.000 0.998 15 G CA 0.294 45.373 45.100 -0.035 0.000 0.621 15 G HN 0.692 nan 8.290 nan 0.000 0.524 16 E N 0.439 120.613 120.200 -0.044 0.000 2.322 16 E HA 0.624 4.975 4.350 0.001 0.000 0.257 16 E C 0.429 176.989 176.600 -0.067 0.000 1.155 16 E CA 0.096 56.467 56.400 -0.049 0.000 0.936 16 E CB 1.057 30.731 29.700 -0.043 0.000 1.130 16 E HN 0.492 nan 8.360 nan 0.000 0.465 17 S N 0.354 116.011 115.700 -0.072 0.000 2.566 17 S HA 0.569 5.040 4.470 0.001 0.000 0.298 17 S C -0.809 173.732 174.600 -0.099 0.000 1.083 17 S CA -0.975 57.169 58.200 -0.094 0.000 0.978 17 S CB 1.074 64.218 63.200 -0.094 0.000 1.073 17 S HN 0.397 nan 8.310 nan 0.000 0.491 18 L N 1.660 122.806 121.223 -0.129 0.000 2.346 18 L HA 0.610 4.950 4.340 0.001 0.000 0.276 18 L C -1.066 175.716 176.870 -0.148 0.000 1.006 18 L CA -0.324 54.431 54.840 -0.141 0.000 0.817 18 L CB 2.139 44.082 42.059 -0.194 0.000 1.272 18 L HN 0.901 nan 8.230 nan 0.000 0.421 19 T N 5.579 120.062 114.554 -0.120 0.000 2.786 19 T HA 0.526 4.876 4.350 0.001 0.000 0.283 19 T C -0.175 174.467 174.700 -0.096 0.000 0.992 19 T CA -0.222 61.809 62.100 -0.115 0.000 0.954 19 T CB 1.180 70.000 68.868 -0.079 0.000 0.934 19 T HN 0.341 nan 8.240 nan 0.000 0.440 20 I N 3.799 124.306 120.570 -0.105 0.000 2.339 20 I HA 0.314 4.485 4.170 0.001 0.000 0.290 20 I C 0.098 176.250 176.117 0.059 0.000 0.994 20 I CA -0.697 60.602 61.300 -0.002 0.000 1.191 20 I CB 1.069 39.127 38.000 0.097 0.000 1.343 20 I HN 0.531 nan 8.210 nan 0.000 0.458 21 N N 5.107 123.821 118.700 0.023 0.000 2.455 21 N HA 0.458 5.198 4.740 0.001 0.000 0.280 21 N C -1.240 174.199 175.510 -0.118 0.000 1.055 21 N CA -0.306 52.729 53.050 -0.025 0.000 0.961 21 N CB 1.213 39.672 38.487 -0.047 0.000 1.121 21 N HN 0.487 nan 8.380 nan 0.000 0.476 22 c N 1.742 120.125 118.600 -0.361 0.000 2.493 22 c HA 0.896 5.466 4.570 0.001 0.000 0.326 22 c C -0.116 173.591 174.090 -0.640 0.000 1.200 22 c CA -0.585 55.340 56.329 -0.673 0.000 1.739 22 c CB 0.672 42.404 42.510 -1.297 0.000 2.300 22 c HN 0.743 nan 8.230 nan 0.000 0.500 23 A N 2.183 124.758 122.820 -0.408 0.000 2.398 23 A HA 0.712 5.033 4.320 0.001 0.000 0.301 23 A C -1.253 176.185 177.584 -0.244 0.000 1.041 23 A CA -0.396 51.494 52.037 -0.245 0.000 0.711 23 A CB 0.875 19.746 19.000 -0.215 0.000 1.240 23 A HN 0.829 nan 8.150 nan 0.000 0.420 24 L N 2.545 123.709 121.223 -0.098 0.000 2.278 24 L HA 0.460 4.800 4.340 0.001 0.000 0.287 24 L C -0.242 176.453 176.870 -0.292 0.000 1.072 24 L CA 0.346 55.090 54.840 -0.159 0.000 0.819 24 L CB 0.321 42.366 42.059 -0.023 0.000 1.176 24 L HN 0.569 nan 8.230 nan 0.000 0.435 25 K N 4.022 124.122 120.400 -0.500 0.000 2.203 25 K HA 0.332 4.653 4.320 0.001 0.000 0.251 25 K C 0.064 176.498 176.600 -0.276 0.000 0.944 25 K CA -0.749 55.239 56.287 -0.498 0.000 0.829 25 K CB 1.383 33.274 32.500 -1.015 0.000 1.125 25 K HN 0.622 nan 8.250 nan 0.000 0.430 26 N N -0.092 118.551 118.700 -0.095 0.000 2.716 26 N HA -0.249 4.491 4.740 0.001 0.000 0.250 26 N C -1.130 174.325 175.510 -0.092 0.000 1.033 26 N CA 0.908 53.952 53.050 -0.010 0.000 0.727 26 N CB -0.683 37.886 38.487 0.136 0.000 0.950 26 N HN 0.599 nan 8.380 nan 0.000 0.541 27 A N 0.066 122.778 122.820 -0.180 0.000 2.328 27 A HA 0.728 5.048 4.320 0.001 0.000 0.318 27 A C 0.610 178.070 177.584 -0.207 0.000 1.347 27 A CA -0.057 51.800 52.037 -0.301 0.000 0.842 27 A CB 0.895 19.608 19.000 -0.477 0.000 1.148 27 A HN 0.438 nan 8.150 nan 0.000 0.499 28 A N 3.325 126.053 122.820 -0.153 0.000 3.202 28 A HA 0.551 4.872 4.320 0.001 0.000 0.258 28 A C -0.315 177.220 177.584 -0.083 0.000 1.572 28 A CA 0.156 52.138 52.037 -0.092 0.000 1.241 28 A CB -0.842 18.127 19.000 -0.051 0.000 1.127 28 A HN 0.864 nan 8.150 nan 0.000 0.648 29 D N -1.540 118.792 120.400 -0.113 0.000 2.694 29 D HA 0.285 4.925 4.640 0.001 0.000 0.260 29 D C -1.797 174.482 176.300 -0.035 0.000 1.250 29 D CA -0.776 53.192 54.000 -0.054 0.000 0.763 29 D CB 0.259 41.050 40.800 -0.015 0.000 1.311 29 D HN -0.085 nan 8.370 nan 0.000 0.420 30 D N 0.426 120.853 120.400 0.045 0.000 2.295 30 D HA 0.226 4.867 4.640 0.001 0.000 0.248 30 D C -0.334 176.028 176.300 0.105 0.000 1.154 30 D CA -0.506 53.525 54.000 0.052 0.000 0.857 30 D CB 1.250 42.078 40.800 0.046 0.000 1.117 30 D HN 0.308 nan 8.370 nan 0.000 0.468 31 L N 3.584 124.849 121.223 0.069 0.000 2.660 31 L HA -0.082 4.258 4.340 0.001 0.000 0.272 31 L C 1.258 178.155 176.870 0.045 0.000 1.194 31 L CA 0.969 55.850 54.840 0.067 0.000 0.945 31 L CB 0.196 42.260 42.059 0.008 0.000 1.212 31 L HN 0.357 nan 8.230 nan 0.000 0.490 32 E N 4.086 124.322 120.200 0.060 0.000 2.332 32 E HA 0.167 4.517 4.350 0.001 0.000 0.202 32 E C 0.190 176.792 176.600 0.004 0.000 0.877 32 E CA 0.185 56.605 56.400 0.032 0.000 0.979 32 E CB 0.579 30.305 29.700 0.043 0.000 0.969 32 E HN 0.613 nan 8.360 nan 0.000 0.495 33 R N 0.461 120.972 120.500 0.018 0.000 2.626 33 R HA 0.335 4.676 4.340 0.001 0.000 0.274 33 R C -1.545 174.759 176.300 0.007 0.000 1.031 33 R CA -0.195 55.912 56.100 0.011 0.000 0.898 33 R CB 1.691 31.986 30.300 -0.007 0.000 1.222 33 R HN -0.025 nan 8.270 nan 0.000 0.455 34 T N -0.019 114.475 114.554 -0.100 0.000 2.928 34 T HA 0.518 4.869 4.350 0.001 0.000 0.296 34 T C -1.094 173.538 174.700 -0.113 0.000 1.000 34 T CA -0.971 60.951 62.100 -0.297 0.000 0.989 34 T CB 1.885 70.373 68.868 -0.632 0.000 1.005 34 T HN 0.401 nan 8.240 nan 0.000 0.442 35 D N 0.961 121.283 120.400 -0.130 0.000 2.423 35 D HA 0.708 5.348 4.640 0.001 0.000 0.235 35 D C -1.278 174.761 176.300 -0.435 0.000 1.011 35 D CA -0.299 53.617 54.000 -0.140 0.000 0.963 35 D CB 1.330 42.145 40.800 0.024 0.000 1.349 35 D HN 0.629 nan 8.370 nan 0.000 0.508 36 W N 0.598 121.700 121.300 -0.329 0.000 2.957 36 W HA 0.512 5.173 4.660 0.001 0.000 0.336 36 W C -1.180 175.036 176.519 -0.505 0.000 1.087 36 W CA -0.715 56.517 57.345 -0.189 0.000 1.235 36 W CB 1.089 30.534 29.460 -0.024 0.000 1.399 36 W HN 0.189 nan 8.180 nan 0.000 0.480 37 Y N 1.811 122.262 120.300 0.252 0.000 2.477 37 Y HA 0.694 5.244 4.550 0.001 0.000 0.347 37 Y C -0.044 175.847 175.900 -0.015 0.000 0.981 37 Y CA -1.683 56.472 58.100 0.090 0.000 1.033 37 Y CB 2.179 40.667 38.460 0.047 0.000 1.245 37 Y HN 0.361 nan 8.280 nan 0.000 0.455 38 R N -0.413 120.076 120.500 -0.019 0.000 2.686 38 R HA 0.836 5.176 4.340 0.001 0.000 0.283 38 R C -1.583 174.611 176.300 -0.178 0.000 0.978 38 R CA -0.934 54.934 56.100 -0.387 0.000 0.897 38 R CB 1.641 31.499 30.300 -0.737 0.000 1.192 38 R HN 0.482 nan 8.270 nan 0.000 0.457 39 T N 2.112 116.566 114.554 -0.167 0.000 2.770 39 T HA 0.511 4.862 4.350 0.001 0.000 0.283 39 T C -0.340 174.315 174.700 -0.075 0.000 0.988 39 T CA -0.611 61.443 62.100 -0.077 0.000 0.957 39 T CB 1.414 70.265 68.868 -0.028 0.000 0.930 39 T HN 0.795 nan 8.240 nan 0.000 0.443 40 T N 0.099 114.629 114.554 -0.040 0.000 2.838 40 T HA 0.555 4.905 4.350 0.001 0.000 0.292 40 T C 1.224 175.937 174.700 0.022 0.000 1.113 40 T CA -1.033 61.067 62.100 -0.000 0.000 1.008 40 T CB 0.830 69.704 68.868 0.011 0.000 1.259 40 T HN 0.280 nan 8.240 nan 0.000 0.520 41 L N 0.635 121.882 121.223 0.040 0.000 2.131 41 L HA 0.095 4.436 4.340 0.001 0.000 0.210 41 L C 2.868 179.756 176.870 0.031 0.000 1.092 41 L CA 1.762 56.623 54.840 0.035 0.000 0.759 41 L CB -0.957 41.126 42.059 0.041 0.000 0.903 41 L HN 1.002 nan 8.230 nan 0.000 0.435 42 G N -0.256 108.566 108.800 0.037 0.000 2.453 42 G HA2 -0.195 3.765 3.960 0.001 0.000 0.215 42 G HA3 -0.195 3.765 3.960 0.001 0.000 0.215 42 G C 0.851 175.767 174.900 0.027 0.000 1.201 42 G CA 0.648 45.770 45.100 0.035 0.000 0.784 42 G HN 0.469 nan 8.290 nan 0.000 0.545 43 S N -0.051 115.662 115.700 0.021 0.000 2.592 43 S HA 0.367 4.837 4.470 0.001 0.000 0.271 43 S C 1.438 176.045 174.600 0.012 0.000 1.326 43 S CA 0.454 58.663 58.200 0.015 0.000 1.024 43 S CB 1.505 64.711 63.200 0.010 0.000 0.921 43 S HN 0.479 nan 8.310 nan 0.000 0.527 44 T N 0.825 115.386 114.554 0.011 0.000 2.735 44 T HA 0.038 4.388 4.350 0.001 0.000 0.256 44 T C 0.674 175.378 174.700 0.006 0.000 1.042 44 T CA 0.698 62.804 62.100 0.009 0.000 1.147 44 T CB -0.974 67.898 68.868 0.008 0.000 0.865 44 T HN 0.680 nan 8.240 nan 0.000 0.421 45 N N 0.742 119.446 118.700 0.007 0.000 2.491 45 N HA 0.361 5.101 4.740 0.001 0.000 0.279 45 N C -0.456 175.058 175.510 0.007 0.000 1.236 45 N CA -0.789 52.264 53.050 0.005 0.000 0.982 45 N CB 1.307 39.797 38.487 0.005 0.000 1.194 45 N HN 0.489 nan 8.380 nan 0.000 0.582 46 E N 0.528 120.732 120.200 0.008 0.000 2.422 46 E HA -0.030 4.320 4.350 0.001 0.000 0.260 46 E C -1.086 175.546 176.600 0.054 0.000 1.108 46 E CA 0.041 56.455 56.400 0.022 0.000 0.943 46 E CB 0.517 30.221 29.700 0.008 0.000 0.961 46 E HN 0.446 nan 8.360 nan 0.000 0.443 47 Q N 2.132 121.988 119.800 0.093 0.000 2.353 47 Q HA 0.291 4.631 4.340 0.001 0.000 0.275 47 Q C -1.422 174.659 176.000 0.135 0.000 1.029 47 Q CA -1.105 54.760 55.803 0.102 0.000 0.848 47 Q CB 1.170 29.927 28.738 0.031 0.000 1.390 47 Q HN 0.358 nan 8.270 nan 0.000 0.401 48 K N 2.957 123.414 120.400 0.094 0.000 2.379 48 K HA 0.257 4.578 4.320 0.001 0.000 0.284 48 K C -0.570 175.929 176.600 -0.168 0.000 1.044 48 K CA -0.291 55.914 56.287 -0.136 0.000 0.974 48 K CB 0.470 32.905 32.500 -0.108 0.000 0.962 48 K HN 0.601 nan 8.250 nan 0.000 0.474 49 I N 2.943 123.377 120.570 -0.226 0.000 2.533 49 I HA -0.061 4.110 4.170 0.001 0.000 0.284 49 I C 0.504 176.456 176.117 -0.275 0.000 1.109 49 I CA 0.209 61.322 61.300 -0.313 0.000 1.412 49 I CB 1.350 39.160 38.000 -0.317 0.000 1.396 49 I HN 0.500 nan 8.210 nan 0.000 0.543 50 S N 7.783 123.294 115.700 -0.314 0.000 2.420 50 S HA 0.391 4.861 4.470 0.001 0.000 0.313 50 S C 0.034 174.536 174.600 -0.163 0.000 1.079 50 S CA -0.903 57.192 58.200 -0.175 0.000 1.104 50 S CB 0.021 63.153 63.200 -0.114 0.000 0.969 50 S HN 0.306 nan 8.310 nan 0.000 0.471 51 I N 4.251 124.777 120.570 -0.074 0.000 2.752 51 I HA 0.400 4.570 4.170 0.001 0.000 0.287 51 I C 1.222 177.362 176.117 0.038 0.000 1.188 51 I CA 0.811 62.109 61.300 -0.003 0.000 1.427 51 I CB -0.414 37.602 38.000 0.027 0.000 1.365 51 I HN 0.895 nan 8.210 nan 0.000 0.585 52 G N 2.809 111.661 108.800 0.088 0.000 2.317 52 G HA2 0.469 4.430 3.960 0.001 0.000 0.445 52 G HA3 0.469 4.430 3.960 0.001 0.000 0.445 52 G C 0.042 175.014 174.900 0.121 0.000 1.486 52 G CA 0.010 45.160 45.100 0.083 0.000 0.991 52 G HN 1.194 nan 8.290 nan 0.000 0.660 53 G N 1.206 110.044 108.800 0.064 0.000 2.698 53 G HA2 -0.279 3.681 3.960 0.001 0.000 0.337 53 G HA3 -0.279 3.681 3.960 0.001 0.000 0.337 53 G C 1.480 176.376 174.900 -0.007 0.000 1.196 53 G CA 2.197 47.319 45.100 0.035 0.000 0.965 53 G HN 2.213 nan 8.290 nan 0.000 0.550 54 R N 0.174 120.635 120.500 -0.066 0.000 2.317 54 R HA 0.382 4.723 4.340 0.001 0.000 0.208 54 R C -0.110 175.986 176.300 -0.340 0.000 0.914 54 R CA 0.251 56.220 56.100 -0.219 0.000 1.060 54 R CB 0.003 30.130 30.300 -0.289 0.000 1.015 54 R HN 0.477 nan 8.270 nan 0.000 0.498 55 Y N 0.824 121.090 120.300 -0.057 0.000 2.345 55 Y HA 0.407 4.957 4.550 -0.000 0.000 0.331 55 Y C -0.480 175.361 175.900 -0.098 0.000 0.959 55 Y CA -1.191 56.852 58.100 -0.094 0.000 1.204 55 Y CB 2.097 40.505 38.460 -0.087 0.000 1.135 55 Y HN -0.158 nan 8.280 nan 0.000 0.477 56 V N 4.222 124.135 119.914 -0.001 0.000 2.487 56 V HA 0.481 4.601 4.120 0.001 0.000 0.298 56 V C -0.844 175.220 176.094 -0.051 0.000 1.028 56 V CA -0.442 61.849 62.300 -0.016 0.000 0.860 56 V CB 1.679 33.490 31.823 -0.020 0.000 0.991 56 V HN 0.842 nan 8.190 nan 0.000 0.427 57 E N 3.806 124.001 120.200 -0.009 0.000 2.175 57 E HA 0.535 4.885 4.350 0.001 0.000 0.278 57 E C -0.994 175.655 176.600 0.082 0.000 0.969 57 E CA -0.497 55.926 56.400 0.037 0.000 0.796 57 E CB 1.614 31.387 29.700 0.121 0.000 1.104 57 E HN 0.802 nan 8.360 nan 0.000 0.395 58 T N 3.142 117.766 114.554 0.117 0.000 2.791 58 T HA 0.337 4.687 4.350 0.001 0.000 0.288 58 T C -0.631 174.187 174.700 0.197 0.000 0.999 58 T CA -0.515 61.657 62.100 0.120 0.000 0.952 58 T CB 1.117 70.033 68.868 0.081 0.000 0.938 58 T HN 0.152 nan 8.240 nan 0.000 0.444 59 V N 4.003 124.016 119.914 0.164 0.000 2.459 59 V HA 0.517 4.637 4.120 0.001 0.000 0.295 59 V C -0.144 176.023 176.094 0.122 0.000 1.029 59 V CA -0.917 61.490 62.300 0.179 0.000 0.874 59 V CB 1.782 33.676 31.823 0.118 0.000 0.985 59 V HN 0.801 nan 8.190 nan 0.000 0.438 60 N N 3.834 122.614 118.700 0.132 0.000 2.776 60 N HA 0.306 5.046 4.740 0.001 0.000 0.245 60 N C 0.764 176.320 175.510 0.077 0.000 1.121 60 N CA -0.349 52.753 53.050 0.087 0.000 0.852 60 N CB 0.904 39.436 38.487 0.076 0.000 1.142 60 N HN 0.536 nan 8.380 nan 0.000 0.514 61 K N 0.938 121.371 120.400 0.054 0.000 2.147 61 K HA -0.060 4.261 4.320 0.001 0.000 0.205 61 K C 1.620 178.238 176.600 0.029 0.000 1.049 61 K CA 1.330 57.640 56.287 0.038 0.000 0.936 61 K CB 0.043 32.557 32.500 0.024 0.000 0.722 61 K HN 0.569 nan 8.250 nan 0.000 0.446 62 G N 0.706 109.522 108.800 0.026 0.000 2.422 62 G HA2 -0.253 3.707 3.960 0.001 0.000 0.218 62 G HA3 -0.253 3.707 3.960 0.001 0.000 0.218 62 G C 1.425 176.333 174.900 0.013 0.000 1.146 62 G CA 1.242 46.352 45.100 0.016 0.000 0.769 62 G HN 0.422 nan 8.290 nan 0.000 0.547 63 S N -1.005 114.708 115.700 0.022 0.000 2.540 63 S HA 0.214 4.684 4.470 0.001 0.000 0.218 63 S C 1.085 175.696 174.600 0.019 0.000 0.977 63 S CA 0.650 58.859 58.200 0.014 0.000 0.918 63 S CB 0.018 63.228 63.200 0.017 0.000 0.806 63 S HN 0.388 nan 8.310 nan 0.000 0.496 64 K N 1.057 121.482 120.400 0.041 0.000 3.209 64 K HA -0.145 4.176 4.320 0.001 0.000 0.289 64 K C -0.189 176.501 176.600 0.150 0.000 1.191 64 K CA 0.800 57.127 56.287 0.065 0.000 0.851 64 K CB -2.384 30.116 32.500 0.000 0.000 1.242 64 K HN 0.740 nan 8.250 nan 0.000 0.480 65 S N 0.188 115.987 115.700 0.164 0.000 2.681 65 S HA 0.876 5.346 4.470 0.001 0.000 0.299 65 S C -0.241 174.599 174.600 0.400 0.000 1.113 65 S CA -0.908 57.406 58.200 0.190 0.000 1.013 65 S CB 1.467 64.691 63.200 0.041 0.000 1.076 65 S HN 0.403 nan 8.310 nan 0.000 0.534 66 F N -1.565 118.433 119.950 0.080 0.000 2.678 66 F HA 0.786 5.313 4.527 0.000 0.000 0.308 66 F C -0.804 175.163 175.800 0.278 0.000 1.118 66 F CA -0.925 57.177 58.000 0.169 0.000 0.959 66 F CB 1.227 40.347 39.000 0.201 0.000 1.305 66 F HN 0.823 nan 8.300 nan 0.000 0.443 67 S N 2.004 117.927 115.700 0.371 0.000 2.564 67 S HA 0.819 5.289 4.470 0.001 0.000 0.274 67 S C -1.974 172.638 174.600 0.019 0.000 1.124 67 S CA -0.788 57.536 58.200 0.207 0.000 0.869 67 S CB 2.127 65.362 63.200 0.058 0.000 1.105 67 S HN 1.109 nan 8.310 nan 0.000 0.472 68 L N 1.818 122.798 121.223 -0.405 0.000 2.325 68 L HA 0.670 5.010 4.340 0.001 0.000 0.281 68 L C -0.262 176.381 176.870 -0.378 0.000 1.004 68 L CA -0.561 53.856 54.840 -0.704 0.000 0.823 68 L CB 1.556 42.588 42.059 -1.711 0.000 1.236 68 L HN 0.911 nan 8.230 nan 0.000 0.415 69 R N 5.342 125.697 120.500 -0.240 0.000 2.294 69 R HA 0.620 4.961 4.340 0.001 0.000 0.319 69 R C -1.205 174.986 176.300 -0.182 0.000 0.984 69 R CA -0.409 55.584 56.100 -0.178 0.000 0.861 69 R CB 0.657 30.886 30.300 -0.119 0.000 1.104 69 R HN 0.716 nan 8.270 nan 0.000 0.451 70 I N 5.077 125.527 120.570 -0.200 0.000 2.328 70 I HA 0.362 4.533 4.170 0.001 0.000 0.287 70 I C 0.562 176.542 176.117 -0.228 0.000 1.012 70 I CA -0.730 60.417 61.300 -0.254 0.000 1.195 70 I CB 1.229 39.087 38.000 -0.237 0.000 1.350 70 I HN 0.424 nan 8.210 nan 0.000 0.464 71 R N 4.233 124.589 120.500 -0.239 0.000 2.615 71 R HA 0.117 4.457 4.340 0.001 0.000 0.270 71 R C -0.232 175.967 176.300 -0.167 0.000 1.081 71 R CA -0.381 55.615 56.100 -0.173 0.000 1.154 71 R CB 0.411 30.623 30.300 -0.146 0.000 1.063 71 R HN 0.617 nan 8.270 nan 0.000 0.519 72 D N 1.300 121.631 120.400 -0.115 0.000 2.737 72 D HA -0.187 4.453 4.640 0.001 0.000 0.238 72 D C -0.329 175.920 176.300 -0.086 0.000 1.157 72 D CA 0.762 54.708 54.000 -0.090 0.000 0.694 72 D CB -0.861 39.889 40.800 -0.084 0.000 1.021 72 D HN 0.354 nan 8.370 nan 0.000 0.420 73 L N 0.207 121.383 121.223 -0.079 0.000 2.483 73 L HA 0.142 4.483 4.340 0.001 0.000 0.276 73 L C 1.528 178.378 176.870 -0.033 0.000 1.213 73 L CA 0.577 55.380 54.840 -0.060 0.000 0.843 73 L CB 0.406 42.430 42.059 -0.057 0.000 1.107 73 L HN 0.184 nan 8.230 nan 0.000 0.487 74 R N 1.225 121.718 120.500 -0.013 0.000 2.836 74 R HA 0.477 4.817 4.340 0.001 0.000 0.269 74 R C 0.349 176.662 176.300 0.020 0.000 1.010 74 R CA -1.052 55.049 56.100 0.002 0.000 0.930 74 R CB 1.077 31.379 30.300 0.003 0.000 1.218 74 R HN 0.182 nan 8.270 nan 0.000 0.473 75 V N 1.240 121.166 119.914 0.020 0.000 2.252 75 V HA -0.282 3.839 4.120 0.001 0.000 0.249 75 V C 2.052 178.173 176.094 0.045 0.000 1.056 75 V CA 2.187 64.504 62.300 0.029 0.000 1.022 75 V CB -0.642 31.194 31.823 0.022 0.000 0.641 75 V HN 0.805 nan 8.190 nan 0.000 0.445 76 E N -0.036 120.191 120.200 0.045 0.000 2.273 76 E HA -0.256 4.094 4.350 0.001 0.000 0.198 76 E C 1.741 178.393 176.600 0.085 0.000 1.002 76 E CA 1.337 57.770 56.400 0.056 0.000 0.828 76 E CB -0.432 29.297 29.700 0.048 0.000 0.747 76 E HN 0.660 nan 8.360 nan 0.000 0.491 77 D N 1.077 121.537 120.400 0.099 0.000 2.264 77 D HA -0.038 4.602 4.640 0.001 0.000 0.208 77 D C 0.398 176.833 176.300 0.224 0.000 0.966 77 D CA 0.397 54.499 54.000 0.170 0.000 0.864 77 D CB -0.128 40.751 40.800 0.131 0.000 0.933 77 D HN -0.078 nan 8.370 nan 0.000 0.499 78 S N 0.087 115.874 115.700 0.146 0.000 2.593 78 S HA 0.381 4.852 4.470 0.001 0.000 0.300 78 S C 0.863 175.568 174.600 0.174 0.000 1.267 78 S CA 0.538 58.826 58.200 0.147 0.000 1.065 78 S CB 0.877 64.130 63.200 0.088 0.000 0.807 78 S HN 0.491 nan 8.310 nan 0.000 0.499 79 G N 2.429 111.365 108.800 0.225 0.000 2.373 79 G HA2 0.296 4.257 3.960 0.001 0.000 0.250 79 G HA3 0.296 4.257 3.960 0.001 0.000 0.250 79 G C -1.336 173.718 174.900 0.256 0.000 1.304 79 G CA -0.724 44.481 45.100 0.175 0.000 0.948 79 G HN 0.648 nan 8.290 nan 0.000 0.474 80 T N 0.755 115.375 114.554 0.110 0.000 2.812 80 T HA 0.643 4.994 4.350 0.001 0.000 0.282 80 T C -1.692 173.033 174.700 0.041 0.000 0.990 80 T CA -0.060 62.134 62.100 0.157 0.000 0.960 80 T CB 1.245 70.163 68.868 0.082 0.000 0.948 80 T HN 0.427 nan 8.240 nan 0.000 0.438 81 Y N 1.926 122.315 120.300 0.147 0.000 2.326 81 Y HA 0.583 5.133 4.550 0.000 0.000 0.331 81 Y C 0.233 176.266 175.900 0.223 0.000 0.962 81 Y CA -1.130 57.099 58.100 0.215 0.000 1.167 81 Y CB 1.467 40.067 38.460 0.234 0.000 1.148 81 Y HN 0.370 nan 8.280 nan 0.000 0.463 82 K N 2.805 123.406 120.400 0.334 0.000 2.221 82 K HA 0.657 4.978 4.320 0.001 0.000 0.258 82 K C -0.784 175.956 176.600 0.233 0.000 0.944 82 K CA -0.544 55.887 56.287 0.240 0.000 0.823 82 K CB 1.092 33.687 32.500 0.158 0.000 1.113 82 K HN 0.764 nan 8.250 nan 0.000 0.431 83 c N -0.076 118.521 118.600 -0.005 0.000 2.351 83 c HA 0.957 5.527 4.570 0.001 0.000 0.359 83 c C 0.508 174.502 174.090 -0.160 0.000 1.193 83 c CA -0.810 55.269 56.329 -0.417 0.000 2.270 83 c CB 0.518 42.477 42.510 -0.917 0.000 2.369 83 c HN 0.804 nan 8.230 nan 0.000 0.553 84 G N 0.329 109.016 108.800 -0.188 0.000 2.687 84 G HA2 0.769 4.730 3.960 0.001 0.000 0.301 84 G HA3 0.769 4.730 3.960 0.001 0.000 0.301 84 G C -0.992 173.665 174.900 -0.404 0.000 1.416 84 G CA -0.186 44.789 45.100 -0.208 0.000 1.005 84 G HN 1.545 nan 8.290 nan 0.000 0.509 85 A N 1.723 124.226 122.820 -0.528 0.000 2.331 85 A HA 0.862 5.182 4.320 0.001 0.000 0.320 85 A C -1.415 175.735 177.584 -0.724 0.000 1.138 85 A CA -0.621 51.141 52.037 -0.458 0.000 0.790 85 A CB 0.895 19.852 19.000 -0.071 0.000 1.206 85 A HN 0.657 nan 8.150 nan 0.000 0.470 86 Y N 0.860 121.063 120.300 -0.160 0.000 2.524 86 Y HA 0.748 5.298 4.550 0.000 0.000 0.344 86 Y C -0.332 175.445 175.900 -0.204 0.000 1.012 86 Y CA -1.010 56.884 58.100 -0.343 0.000 1.068 86 Y CB 1.808 40.116 38.460 -0.254 0.000 1.249 86 Y HN 0.718 nan 8.280 nan 0.000 0.468 87 F N -2.096 117.905 119.950 0.086 0.000 2.668 87 F HA 0.848 5.376 4.527 0.000 0.000 0.309 87 F C -0.768 175.051 175.800 0.030 0.000 1.117 87 F CA -1.372 56.646 58.000 0.030 0.000 0.951 87 F CB 0.995 39.992 39.000 -0.004 0.000 1.323 87 F HN 0.299 nan 8.300 nan 0.000 0.451 100 G N 1.096 109.598 108.800 -0.495 0.000 2.655 100 G HA2 0.588 4.548 3.960 0.001 0.000 0.296 100 G HA3 0.588 4.548 3.960 0.001 0.000 0.296 100 G C -1.837 172.854 174.900 -0.348 0.000 1.485 100 G CA -0.573 44.151 45.100 -0.627 0.000 0.869 100 G HN 0.393 nan 8.290 nan 0.000 0.540 101 E N 0.592 120.624 120.200 -0.280 0.000 2.312 101 E HA 0.459 4.810 4.350 0.001 0.000 0.267 101 E C -0.703 175.821 176.600 -0.126 0.000 0.894 101 E CA -0.731 55.624 56.400 -0.075 0.000 0.773 101 E CB 2.863 32.634 29.700 0.120 0.000 1.241 101 E HN 0.410 nan 8.360 nan 0.000 0.432 102 K N 0.537 120.908 120.400 -0.049 0.000 2.221 102 K HA 0.483 4.803 4.320 0.001 0.000 0.258 102 K C 0.298 176.913 176.600 0.025 0.000 0.944 102 K CA -0.763 55.504 56.287 -0.033 0.000 0.823 102 K CB 2.118 34.601 32.500 -0.028 0.000 1.113 102 K HN 0.623 nan 8.250 nan 0.000 0.431 103 G N 0.629 109.438 108.800 0.015 0.000 2.614 103 G HA2 0.173 4.134 3.960 0.001 0.000 0.239 103 G HA3 0.173 4.134 3.960 0.001 0.000 0.239 103 G C 1.002 175.946 174.900 0.073 0.000 1.240 103 G CA 0.100 45.226 45.100 0.043 0.000 0.842 103 G HN 0.673 nan 8.290 nan 0.000 0.584 104 A N 0.579 123.458 122.820 0.098 0.000 1.902 104 A HA 0.466 4.786 4.320 0.001 0.000 0.217 104 A C 1.526 179.163 177.584 0.088 0.000 1.181 104 A CA 2.034 54.124 52.037 0.089 0.000 0.623 104 A CB -0.640 18.415 19.000 0.093 0.000 0.818 104 A HN 2.441 nan 8.150 nan 0.000 0.443 105 G N -3.843 105.020 108.800 0.105 0.000 2.333 105 G HA2 0.400 4.360 3.960 0.001 0.000 0.330 105 G HA3 0.400 4.360 3.960 0.001 0.000 0.330 105 G C -0.851 174.136 174.900 0.146 0.000 1.465 105 G CA -0.241 44.941 45.100 0.137 0.000 0.996 105 G HN 0.431 nan 8.290 nan 0.000 0.655 106 T N 0.284 114.957 114.554 0.198 0.000 2.792 106 T HA 0.592 4.942 4.350 0.001 0.000 0.280 106 T C 0.112 174.932 174.700 0.201 0.000 0.990 106 T CA -0.034 62.163 62.100 0.162 0.000 0.960 106 T CB 1.547 70.490 68.868 0.125 0.000 0.939 106 T HN 1.777 nan 8.240 nan 0.000 0.439 107 V N 5.566 125.562 119.914 0.137 0.000 2.318 107 V HA 0.602 4.722 4.120 0.001 0.000 0.271 107 V C -0.267 175.891 176.094 0.105 0.000 1.030 107 V CA -0.712 61.674 62.300 0.143 0.000 0.844 107 V CB 0.461 32.348 31.823 0.106 0.000 1.015 107 V HN 0.803 nan 8.190 nan 0.000 0.460 108 L N 6.657 127.962 121.223 0.136 0.000 2.307 108 L HA 0.784 5.124 4.340 0.001 0.000 0.282 108 L C -0.075 176.845 176.870 0.083 0.000 1.051 108 L CA 0.227 55.103 54.840 0.060 0.000 0.804 108 L CB 1.903 43.953 42.059 -0.015 0.000 1.197 108 L HN 0.990 nan 8.230 nan 0.000 0.431 109 T N 3.343 117.923 114.554 0.044 0.000 2.916 109 T HA 0.578 4.929 4.350 0.001 0.000 0.298 109 T C -1.079 173.635 174.700 0.024 0.000 1.031 109 T CA -0.511 61.616 62.100 0.044 0.000 0.993 109 T CB 1.623 70.516 68.868 0.041 0.000 1.045 109 T HN 0.298 nan 8.240 nan 0.000 0.454 110 V N 5.312 125.242 119.914 0.027 0.000 2.357 110 V HA 0.474 4.594 4.120 0.001 0.000 0.284 110 V C 0.441 176.543 176.094 0.013 0.000 1.018 110 V CA -0.981 61.327 62.300 0.013 0.000 0.841 110 V CB 1.393 33.225 31.823 0.015 0.000 0.991 110 V HN 0.890 nan 8.190 nan 0.000 0.437 111 K N 2.541 122.944 120.400 0.006 0.000 2.258 111 K HA 0.643 4.963 4.320 0.001 0.000 0.264 111 K C 0.472 177.074 176.600 0.004 0.000 1.007 111 K CA -0.070 56.221 56.287 0.005 0.000 0.941 111 K CB 1.318 33.819 32.500 0.002 0.000 0.966 111 K HN 0.826 nan 8.250 nan 0.000 0.480 112 A N 1.699 124.522 122.820 0.005 0.000 2.388 112 A HA 0.618 4.939 4.320 0.001 0.000 0.280 112 A C 0.118 177.702 177.584 0.000 0.000 1.377 112 A CA 0.015 52.054 52.037 0.003 0.000 0.863 112 A CB -0.113 18.890 19.000 0.005 0.000 1.416 112 A HN 0.823 nan 8.150 nan 0.000 0.517 113 A N 0.000 122.820 122.820 -0.000 0.000 2.254 113 A HA 0.000 4.320 4.320 0.001 0.000 0.244 113 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 113 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486