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 2f7w_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKAKIGIVTV SDRASAGIYE DISGKAIIDT LNDYLTSEWE PIYQVIPDEQ DATA SEQUENCE DVIETTLIKX ADEQDCCLIV TTGGTGPAKR DVTPEATEAV CDRXXPGFGE DATA SEQUENCE LXRAESLKFV PTAILSRQTA GLRGDSLIVN LPGKPKSIRE CLDAVFPAIP DATA SEQUENCE YCIDLXEGPY LECNEAVIKP FRP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.648 174.600 0.080 0.000 1.055 2 S CA 0.000 58.237 58.200 0.061 0.000 1.107 2 S CB 0.000 63.235 63.200 0.059 0.000 0.593 3 K N 1.915 122.361 120.400 0.078 0.000 2.298 3 K HA 0.579 4.895 4.320 -0.007 0.000 0.280 3 K C 0.206 176.879 176.600 0.121 0.000 1.032 3 K CA -0.335 56.012 56.287 0.100 0.000 0.958 3 K CB 0.635 33.184 32.500 0.081 0.000 0.978 3 K HN 0.792 nan 8.250 nan 0.000 0.472 4 A N 4.721 127.642 122.820 0.168 0.000 2.409 4 A HA 0.185 4.500 4.320 -0.007 0.000 0.267 4 A C -0.695 177.024 177.584 0.226 0.000 1.127 4 A CA -0.178 51.970 52.037 0.184 0.000 0.795 4 A CB 0.189 19.312 19.000 0.204 0.000 1.061 4 A HN 0.731 nan 8.150 nan 0.000 0.502 5 K N 2.525 123.031 120.400 0.177 0.000 2.265 5 K HA 0.569 4.885 4.320 -0.007 0.000 0.267 5 K C -1.230 175.491 176.600 0.201 0.000 0.994 5 K CA 0.009 56.409 56.287 0.188 0.000 0.860 5 K CB 1.682 34.254 32.500 0.120 0.000 1.099 5 K HN 0.641 nan 8.250 nan 0.000 0.448 6 I N 2.022 122.766 120.570 0.291 0.000 2.389 6 I HA 0.227 4.392 4.170 -0.007 0.000 0.288 6 I C 0.572 176.825 176.117 0.228 0.000 0.999 6 I CA -0.746 60.694 61.300 0.234 0.000 1.129 6 I CB 1.910 40.031 38.000 0.202 0.000 1.288 6 I HN 0.657 nan 8.210 nan 0.000 0.444 7 G N 7.133 116.023 108.800 0.151 0.000 2.403 7 G HA2 0.590 4.545 3.960 -0.007 0.000 0.259 7 G HA3 0.590 4.545 3.960 -0.007 0.000 0.259 7 G C -0.505 174.487 174.900 0.153 0.000 1.244 7 G CA -0.239 44.943 45.100 0.136 0.000 0.849 7 G HN 0.542 nan 8.290 nan 0.000 0.532 8 I N 1.923 122.605 120.570 0.186 0.000 2.439 8 I HA 0.229 4.395 4.170 -0.007 0.000 0.283 8 I C -0.691 175.510 176.117 0.139 0.000 1.023 8 I CA -0.774 60.653 61.300 0.213 0.000 1.100 8 I CB 2.335 40.547 38.000 0.354 0.000 1.238 8 I HN 0.078 nan 8.210 nan 0.000 0.445 9 V N 4.725 124.686 119.914 0.078 0.000 2.378 9 V HA 0.371 4.486 4.120 -0.007 0.000 0.288 9 V C 0.100 176.205 176.094 0.019 0.000 1.016 9 V CA -0.425 61.877 62.300 0.003 0.000 0.840 9 V CB 1.653 33.475 31.823 -0.001 0.000 0.994 9 V HN 0.673 nan 8.190 nan 0.000 0.431 10 T N 4.776 119.319 114.554 -0.018 0.000 2.749 10 T HA 0.512 4.857 4.350 -0.007 0.000 0.287 10 T C -0.182 174.514 174.700 -0.007 0.000 0.970 10 T CA -0.246 61.877 62.100 0.039 0.000 0.980 10 T CB 1.385 70.324 68.868 0.118 0.000 0.924 10 T HN 0.358 nan 8.240 nan 0.000 0.456 11 V N 3.566 123.483 119.914 0.004 0.000 2.347 11 V HA 0.726 4.842 4.120 -0.007 0.000 0.280 11 V C 0.027 176.097 176.094 -0.040 0.000 1.021 11 V CA -0.502 61.782 62.300 -0.026 0.000 0.847 11 V CB 1.397 33.210 31.823 -0.017 0.000 0.990 11 V HN 0.895 nan 8.190 nan 0.000 0.444 12 S N 2.297 117.937 115.700 -0.100 0.000 2.543 12 S HA 0.334 4.799 4.470 -0.007 0.000 0.271 12 S C 0.300 174.777 174.600 -0.204 0.000 1.148 12 S CA -0.442 57.653 58.200 -0.176 0.000 0.914 12 S CB 1.782 64.768 63.200 -0.356 0.000 1.096 12 S HN 0.915 nan 8.310 nan 0.000 0.471 13 D N 2.895 123.196 120.400 -0.165 0.000 2.371 13 D HA -0.040 4.596 4.640 -0.007 0.000 0.221 13 D C 0.586 176.784 176.300 -0.170 0.000 0.986 13 D CA 0.379 54.300 54.000 -0.132 0.000 0.899 13 D CB -0.202 40.550 40.800 -0.079 0.000 0.902 13 D HN 0.620 nan 8.370 nan 0.000 0.530 14 R N -0.871 119.447 120.500 -0.304 0.000 2.547 14 R HA 0.781 5.117 4.340 -0.007 0.000 0.280 14 R C -0.324 175.677 176.300 -0.497 0.000 1.630 14 R CA -0.543 55.376 56.100 -0.302 0.000 1.470 14 R CB 1.054 31.252 30.300 -0.171 0.000 1.178 14 R HN -0.026 nan 8.270 nan 0.000 0.591 15 A N 0.921 123.566 122.820 -0.293 0.000 2.599 15 A HA 0.018 4.334 4.320 -0.007 0.000 0.162 15 A C 1.396 178.926 177.584 -0.090 0.000 1.654 15 A CA 0.178 52.068 52.037 -0.244 0.000 1.214 15 A CB 0.064 18.890 19.000 -0.290 0.000 1.505 15 A HN 0.502 nan 8.150 nan 0.000 0.481 16 S N 0.553 116.207 115.700 -0.077 0.000 2.515 16 S HA 0.375 4.841 4.470 -0.007 0.000 0.231 16 S C 0.976 175.572 174.600 -0.008 0.000 0.987 16 S CA 0.665 58.843 58.200 -0.036 0.000 0.936 16 S CB -0.405 62.774 63.200 -0.035 0.000 0.766 16 S HN 1.399 nan 8.310 nan 0.000 0.528 17 A N 1.360 124.181 122.820 0.001 0.000 2.310 17 A HA 0.660 4.976 4.320 -0.007 0.000 0.300 17 A C 1.429 179.064 177.584 0.085 0.000 1.269 17 A CA -0.187 51.877 52.037 0.044 0.000 0.909 17 A CB 0.009 19.046 19.000 0.062 0.000 1.144 17 A HN 0.365 nan 8.150 nan 0.000 0.540 18 G N 2.274 111.114 108.800 0.066 0.000 2.479 18 G HA2 -0.195 3.760 3.960 -0.007 0.000 0.220 18 G HA3 -0.195 3.760 3.960 -0.007 0.000 0.220 18 G C 1.089 176.044 174.900 0.091 0.000 1.115 18 G CA 1.395 46.540 45.100 0.075 0.000 0.757 18 G HN 1.096 nan 8.290 nan 0.000 0.560 19 I N -2.952 117.672 120.570 0.091 0.000 3.735 19 I HA 0.349 4.515 4.170 -0.007 0.000 0.310 19 I C 0.686 176.872 176.117 0.114 0.000 1.270 19 I CA -0.930 60.417 61.300 0.080 0.000 1.207 19 I CB -0.155 37.878 38.000 0.056 0.000 1.013 19 I HN -0.039 nan 8.210 nan 0.000 0.452 20 Y N 3.681 123.994 120.300 0.023 0.000 2.569 20 Y HA 0.133 4.679 4.550 -0.006 0.000 0.332 20 Y C 0.594 176.516 175.900 0.036 0.000 1.120 20 Y CA -0.105 58.010 58.100 0.026 0.000 1.416 20 Y CB 0.274 38.750 38.460 0.026 0.000 1.210 20 Y HN 0.173 nan 8.280 nan 0.000 0.528 21 E N 5.355 125.268 120.200 -0.479 0.000 2.152 21 E HA 0.000 4.346 4.350 -0.007 0.000 0.285 21 E C -1.181 174.943 176.600 -0.793 0.000 1.043 21 E CA -0.321 55.814 56.400 -0.442 0.000 0.839 21 E CB 0.519 30.065 29.700 -0.256 0.000 1.069 21 E HN 0.658 nan 8.360 nan 0.000 0.399 22 D N 5.029 125.172 120.400 -0.428 0.000 2.494 22 D HA 0.047 4.683 4.640 -0.007 0.000 0.217 22 D C 1.415 177.663 176.300 -0.087 0.000 1.153 22 D CA -0.295 53.573 54.000 -0.221 0.000 0.954 22 D CB -0.138 40.761 40.800 0.164 0.000 1.034 22 D HN 0.544 nan 8.370 nan 0.000 0.518 23 I N -0.053 120.451 120.570 -0.110 0.000 2.617 23 I HA -0.076 4.090 4.170 -0.007 0.000 0.256 23 I C 1.312 177.431 176.117 0.004 0.000 1.167 23 I CA 0.187 61.456 61.300 -0.051 0.000 1.469 23 I CB -0.016 37.952 38.000 -0.053 0.000 1.098 23 I HN 0.042 nan 8.210 nan 0.000 0.436 24 S N 2.187 117.916 115.700 0.049 0.000 2.338 24 S HA -0.022 4.443 4.470 -0.007 0.000 0.218 24 S C 2.143 176.799 174.600 0.094 0.000 1.032 24 S CA 1.418 59.664 58.200 0.077 0.000 0.999 24 S CB -1.053 62.214 63.200 0.111 0.000 0.905 24 S HN 0.684 nan 8.310 nan 0.000 0.439 25 G N 2.010 110.907 108.800 0.161 0.000 2.469 25 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.219 25 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.219 25 G C 1.432 176.370 174.900 0.063 0.000 1.150 25 G CA 1.578 46.812 45.100 0.223 0.000 0.763 25 G HN 0.422 nan 8.290 nan 0.000 0.561 26 K N 1.164 121.566 120.400 0.003 0.000 2.057 26 K HA 0.136 4.451 4.320 -0.007 0.000 0.207 26 K C 2.715 179.294 176.600 -0.036 0.000 1.049 26 K CA 1.564 57.818 56.287 -0.054 0.000 0.931 26 K CB -0.765 31.698 32.500 -0.063 0.000 0.714 26 K HN 0.181 nan 8.250 nan 0.000 0.440 27 A N 0.684 123.492 122.820 -0.019 0.000 1.908 27 A HA -0.155 4.161 4.320 -0.007 0.000 0.218 27 A C 2.265 179.819 177.584 -0.050 0.000 1.181 27 A CA 1.886 53.904 52.037 -0.031 0.000 0.627 27 A CB -0.710 18.281 19.000 -0.014 0.000 0.818 27 A HN 0.369 nan 8.150 nan 0.000 0.445 28 I N -0.451 120.110 120.570 -0.016 0.000 2.163 28 I HA -0.247 3.918 4.170 -0.007 0.000 0.240 28 I C 2.330 178.423 176.117 -0.040 0.000 1.081 28 I CA 1.382 62.666 61.300 -0.027 0.000 1.353 28 I CB -0.369 37.659 38.000 0.047 0.000 1.054 28 I HN 0.306 nan 8.210 nan 0.000 0.407 29 I N 0.778 121.363 120.570 0.026 0.000 2.163 29 I HA -0.338 3.828 4.170 -0.007 0.000 0.243 29 I C 2.090 178.239 176.117 0.052 0.000 1.085 29 I CA 1.491 62.854 61.300 0.105 0.000 1.347 29 I CB -0.623 37.402 38.000 0.042 0.000 1.044 29 I HN 0.256 nan 8.210 nan 0.000 0.408 30 D N 0.437 120.820 120.400 -0.029 0.000 2.123 30 D HA -0.143 4.492 4.640 -0.007 0.000 0.196 30 D C 2.240 178.457 176.300 -0.139 0.000 0.992 30 D CA 1.608 55.575 54.000 -0.055 0.000 0.833 30 D CB -0.433 40.330 40.800 -0.062 0.000 0.954 30 D HN 0.299 nan 8.370 nan 0.000 0.455 31 T N 0.985 115.390 114.554 -0.248 0.000 2.737 31 T HA -0.042 4.303 4.350 -0.007 0.000 0.265 31 T C 2.232 176.455 174.700 -0.795 0.000 1.038 31 T CA 0.509 62.291 62.100 -0.530 0.000 1.144 31 T CB -0.278 68.245 68.868 -0.574 0.000 0.866 31 T HN 0.110 nan 8.240 nan 0.000 0.434 32 L N 1.148 122.021 121.223 -0.584 0.000 2.083 32 L HA -0.113 4.222 4.340 -0.007 0.000 0.209 32 L C 2.585 179.291 176.870 -0.273 0.000 1.083 32 L CA 0.910 55.379 54.840 -0.618 0.000 0.752 32 L CB -0.597 41.028 42.059 -0.724 0.000 0.899 32 L HN 0.203 nan 8.230 nan 0.000 0.433 33 N N 0.049 118.780 118.700 0.053 0.000 2.166 33 N HA -0.181 4.555 4.740 -0.007 0.000 0.186 33 N C 1.430 176.985 175.510 0.076 0.000 1.019 33 N CA 1.348 54.524 53.050 0.211 0.000 0.856 33 N CB -0.280 38.314 38.487 0.177 0.000 0.993 33 N HN 0.325 nan 8.380 nan 0.000 0.426 34 D N -0.411 119.968 120.400 -0.036 0.000 2.149 34 D HA -0.106 4.529 4.640 -0.007 0.000 0.201 34 D C 1.754 178.109 176.300 0.092 0.000 0.972 34 D CA 0.712 54.716 54.000 0.007 0.000 0.835 34 D CB -0.249 40.532 40.800 -0.031 0.000 0.966 34 D HN 0.256 nan 8.370 nan 0.000 0.476 35 Y N 0.831 121.023 120.300 -0.180 0.000 2.109 35 Y HA 0.051 4.596 4.550 -0.009 0.000 0.285 35 Y C 1.372 177.182 175.900 -0.150 0.000 1.131 35 Y CA 0.270 58.211 58.100 -0.264 0.000 1.121 35 Y CB -0.835 37.238 38.460 -0.644 0.000 0.987 35 Y HN -0.099 nan 8.280 nan 0.000 0.495 36 L N 0.536 121.789 121.223 0.050 0.000 2.350 36 L HA 0.171 4.506 4.340 -0.007 0.000 0.275 36 L C 1.380 178.338 176.870 0.146 0.000 1.099 36 L CA 0.202 55.086 54.840 0.073 0.000 0.808 36 L CB 1.369 43.400 42.059 -0.047 0.000 1.149 36 L HN 0.116 nan 8.230 nan 0.000 0.442 37 T N -3.496 111.143 114.554 0.141 0.000 3.000 37 T HA 0.064 4.409 4.350 -0.007 0.000 0.248 37 T C 0.824 175.622 174.700 0.163 0.000 1.034 37 T CA 0.075 62.258 62.100 0.138 0.000 1.060 37 T CB 0.102 69.032 68.868 0.103 0.000 0.983 37 T HN 0.568 nan 8.240 nan 0.000 0.482 38 S N 1.589 117.398 115.700 0.182 0.000 2.579 38 S HA 0.266 4.732 4.470 -0.007 0.000 0.275 38 S C -0.144 174.618 174.600 0.270 0.000 1.345 38 S CA -0.828 57.492 58.200 0.199 0.000 1.031 38 S CB 0.596 63.913 63.200 0.195 0.000 0.892 38 S HN 0.483 nan 8.310 nan 0.000 0.529 39 E N 2.029 122.357 120.200 0.214 0.000 2.373 39 E HA 0.230 4.575 4.350 -0.007 0.000 0.267 39 E C -0.351 176.435 176.600 0.309 0.000 1.032 39 E CA -0.119 56.401 56.400 0.199 0.000 0.889 39 E CB 0.490 30.250 29.700 0.099 0.000 0.984 39 E HN 0.754 nan 8.360 nan 0.000 0.425 40 W N 1.768 123.100 121.300 0.052 0.000 3.074 40 W HA 0.509 5.164 4.660 -0.009 0.000 0.332 40 W C -1.594 174.951 176.519 0.043 0.000 1.253 40 W CA -0.894 56.485 57.345 0.057 0.000 1.180 40 W CB 0.862 30.367 29.460 0.075 0.000 1.445 40 W HN 0.552 nan 8.180 nan 0.000 0.573 41 E N 3.176 123.448 120.200 0.119 0.000 2.260 41 E HA 0.417 4.763 4.350 -0.007 0.000 0.266 41 E C -2.665 173.994 176.600 0.100 0.000 0.887 41 E CA -2.136 54.205 56.400 -0.100 0.000 0.777 41 E CB 2.932 32.628 29.700 -0.008 0.000 1.205 41 E HN -0.013 nan 8.360 nan 0.000 0.414 42 P HA 0.253 nan 4.420 nan 0.000 0.286 42 P C -0.747 176.643 177.300 0.149 0.000 1.269 42 P CA -0.449 62.768 63.100 0.195 0.000 0.787 42 P CB 0.741 32.487 31.700 0.077 0.000 0.920 43 I N 5.106 125.796 120.570 0.201 0.000 2.359 43 I HA 0.287 4.453 4.170 -0.007 0.000 0.284 43 I C -0.412 175.830 176.117 0.209 0.000 1.018 43 I CA -0.794 60.603 61.300 0.161 0.000 1.173 43 I CB 0.450 38.520 38.000 0.117 0.000 1.326 43 I HN 0.283 nan 8.210 nan 0.000 0.462 44 Y N 6.227 126.560 120.300 0.056 0.000 2.350 44 Y HA 0.710 5.256 4.550 -0.007 0.000 0.338 44 Y C -0.944 174.983 175.900 0.045 0.000 0.961 44 Y CA -0.420 57.715 58.100 0.058 0.000 1.100 44 Y CB 1.240 39.733 38.460 0.055 0.000 1.179 44 Y HN 0.461 nan 8.280 nan 0.000 0.454 45 Q N 5.034 124.515 119.800 -0.532 0.000 2.331 45 Q HA 0.497 4.832 4.340 -0.007 0.000 0.272 45 Q C -1.608 174.050 176.000 -0.569 0.000 1.062 45 Q CA -0.929 54.592 55.803 -0.471 0.000 0.806 45 Q CB 2.856 31.482 28.738 -0.187 0.000 1.312 45 Q HN 0.606 nan 8.270 nan 0.000 0.431 46 V N 4.305 123.957 119.914 -0.437 0.000 2.370 46 V HA 0.597 4.712 4.120 -0.007 0.000 0.283 46 V C 0.154 176.168 176.094 -0.134 0.000 1.023 46 V CA -0.577 61.585 62.300 -0.230 0.000 0.857 46 V CB 1.148 32.913 31.823 -0.097 0.000 0.985 46 V HN 0.672 nan 8.190 nan 0.000 0.443 47 I N 3.402 123.907 120.570 -0.107 0.000 2.828 47 I HA 0.787 4.953 4.170 -0.007 0.000 0.302 47 I C -2.761 173.305 176.117 -0.085 0.000 1.101 47 I CA -2.643 58.605 61.300 -0.086 0.000 1.031 47 I CB 2.863 40.820 38.000 -0.072 0.000 1.231 47 I HN 0.351 nan 8.210 nan 0.000 0.427 48 P HA 0.105 nan 4.420 nan 0.000 0.274 48 P C -1.005 176.259 177.300 -0.060 0.000 1.256 48 P CA -0.076 62.977 63.100 -0.078 0.000 0.795 48 P CB 0.514 32.176 31.700 -0.064 0.000 1.038 49 D N -0.332 120.034 120.400 -0.056 0.000 2.713 49 D HA 0.165 4.800 4.640 -0.007 0.000 0.229 49 D C -0.446 175.835 176.300 -0.032 0.000 1.136 49 D CA -0.102 53.874 54.000 -0.040 0.000 1.010 49 D CB -0.580 40.199 40.800 -0.036 0.000 1.084 49 D HN 0.172 nan 8.370 nan 0.000 0.495 50 E N 0.477 120.658 120.200 -0.031 0.000 2.129 50 E HA 0.096 4.442 4.350 -0.007 0.000 0.268 50 E C 0.902 177.489 176.600 -0.022 0.000 0.900 50 E CA -0.476 55.909 56.400 -0.025 0.000 0.755 50 E CB 1.822 31.507 29.700 -0.026 0.000 1.117 50 E HN 0.220 nan 8.360 nan 0.000 0.410 51 Q N 3.191 122.981 119.800 -0.017 0.000 2.096 51 Q HA -0.246 4.089 4.340 -0.007 0.000 0.204 51 Q C 0.723 176.714 176.000 -0.015 0.000 0.982 51 Q CA 2.228 58.022 55.803 -0.015 0.000 0.850 51 Q CB 0.202 28.933 28.738 -0.012 0.000 0.901 51 Q HN 0.654 nan 8.270 nan 0.000 0.422 52 D N -0.122 120.269 120.400 -0.015 0.000 2.116 52 D HA -0.189 4.446 4.640 -0.007 0.000 0.193 52 D C 1.957 178.247 176.300 -0.016 0.000 0.998 52 D CA 1.519 55.510 54.000 -0.014 0.000 0.836 52 D CB -0.643 40.149 40.800 -0.013 0.000 0.951 52 D HN 0.233 nan 8.370 nan 0.000 0.449 53 V N 1.234 121.136 119.914 -0.019 0.000 2.427 53 V HA -0.185 3.931 4.120 -0.007 0.000 0.248 53 V C 2.687 178.767 176.094 -0.024 0.000 1.051 53 V CA 0.980 63.266 62.300 -0.023 0.000 1.048 53 V CB -0.457 31.350 31.823 -0.028 0.000 0.666 53 V HN 0.149 nan 8.190 nan 0.000 0.456 54 I N 0.004 120.560 120.570 -0.023 0.000 2.179 54 I HA -0.260 3.905 4.170 -0.007 0.000 0.242 54 I C 2.545 178.651 176.117 -0.018 0.000 1.088 54 I CA 1.764 63.051 61.300 -0.022 0.000 1.357 54 I CB -0.503 37.486 38.000 -0.019 0.000 1.051 54 I HN 0.355 nan 8.210 nan 0.000 0.409 55 E N 0.501 120.692 120.200 -0.016 0.000 2.038 55 E HA -0.210 4.135 4.350 -0.007 0.000 0.195 55 E C 2.168 178.760 176.600 -0.013 0.000 1.000 55 E CA 2.084 58.475 56.400 -0.014 0.000 0.803 55 E CB -0.279 29.413 29.700 -0.013 0.000 0.750 55 E HN 0.479 nan 8.360 nan 0.000 0.448 56 T N 0.548 115.094 114.554 -0.014 0.000 2.759 56 T HA -0.152 4.194 4.350 -0.007 0.000 0.269 56 T C 2.002 176.695 174.700 -0.012 0.000 1.042 56 T CA 1.690 63.783 62.100 -0.012 0.000 1.140 56 T CB -0.409 68.451 68.868 -0.013 0.000 0.864 56 T HN 0.186 nan 8.240 nan 0.000 0.455 57 T N 2.417 116.962 114.554 -0.016 0.000 2.701 57 T HA 0.079 4.424 4.350 -0.007 0.000 0.263 57 T C 2.022 176.717 174.700 -0.010 0.000 1.040 57 T CA 0.844 62.934 62.100 -0.016 0.000 1.147 57 T CB -0.460 68.393 68.868 -0.025 0.000 0.865 57 T HN 0.255 nan 8.240 nan 0.000 0.426 58 L N 0.325 121.542 121.223 -0.010 0.000 2.046 58 L HA -0.059 4.276 4.340 -0.007 0.000 0.208 58 L C 2.513 179.379 176.870 -0.006 0.000 1.077 58 L CA 1.282 56.117 54.840 -0.007 0.000 0.747 58 L CB -0.667 41.385 42.059 -0.012 0.000 0.896 58 L HN 0.257 nan 8.230 nan 0.000 0.432 59 I N -0.317 120.248 120.570 -0.008 0.000 2.226 59 I HA -0.247 3.918 4.170 -0.007 0.000 0.245 59 I C 1.812 177.928 176.117 -0.002 0.000 1.100 59 I CA 0.884 62.180 61.300 -0.006 0.000 1.374 59 I CB -0.213 37.782 38.000 -0.008 0.000 1.057 59 I HN 0.211 nan 8.210 nan 0.000 0.413 63 D N 0.561 120.963 120.400 0.003 0.000 2.183 63 D HA 0.074 4.710 4.640 -0.007 0.000 0.205 63 D C 1.700 178.004 176.300 0.006 0.000 0.962 63 D CA 1.519 55.521 54.000 0.003 0.000 0.849 63 D CB 0.121 40.920 40.800 -0.000 0.000 0.978 63 D HN 0.709 nan 8.370 nan 0.000 0.488 64 E N -0.111 120.094 120.200 0.009 0.000 2.206 64 E HA 0.097 4.442 4.350 -0.007 0.000 0.195 64 E C 1.375 177.984 176.600 0.016 0.000 0.935 64 E CA 0.180 56.586 56.400 0.011 0.000 0.875 64 E CB 0.171 29.876 29.700 0.009 0.000 0.841 64 E HN 0.159 nan 8.360 nan 0.000 0.477 65 Q N 0.626 120.438 119.800 0.021 0.000 2.280 65 Q HA 0.011 4.347 4.340 -0.007 0.000 0.201 65 Q C -0.631 175.390 176.000 0.035 0.000 0.890 65 Q CA -0.058 55.763 55.803 0.029 0.000 0.947 65 Q CB 0.641 29.400 28.738 0.034 0.000 1.081 65 Q HN 0.102 nan 8.270 nan 0.000 0.502 66 D N -0.271 120.147 120.400 0.029 0.000 2.837 66 D HA -0.171 4.465 4.640 -0.007 0.000 0.230 66 D C -0.922 175.404 176.300 0.042 0.000 1.152 66 D CA 0.479 54.498 54.000 0.032 0.000 0.736 66 D CB -1.659 39.161 40.800 0.033 0.000 1.084 66 D HN 0.360 nan 8.370 nan 0.000 0.429 67 C N 0.939 120.265 119.300 0.044 0.000 2.657 67 C HA 0.118 4.573 4.460 -0.007 0.000 0.404 67 C C 2.673 177.685 174.990 0.037 0.000 1.369 67 C CA -0.324 58.727 59.018 0.055 0.000 1.665 67 C CB -0.703 27.071 27.740 0.057 0.000 2.453 67 C HN 0.682 nan 8.230 nan 0.000 0.599 68 C N 3.021 122.347 119.300 0.044 0.000 2.450 68 C HA 0.249 4.705 4.460 -0.007 0.000 0.279 68 C C 0.517 175.506 174.990 -0.001 0.000 1.335 68 C CA 0.261 59.290 59.018 0.018 0.000 1.749 68 C CB -1.291 26.464 27.740 0.024 0.000 1.963 68 C HN 0.782 nan 8.230 nan 0.000 0.501 69 L N 0.127 121.361 121.223 0.018 0.000 2.401 69 L HA 0.812 5.148 4.340 -0.007 0.000 0.266 69 L C -1.224 175.666 176.870 0.033 0.000 0.991 69 L CA -0.910 53.934 54.840 0.006 0.000 0.818 69 L CB 1.585 43.651 42.059 0.012 0.000 1.321 69 L HN 0.259 nan 8.230 nan 0.000 0.413 70 I N 4.927 125.506 120.570 0.016 0.000 2.478 70 I HA 0.495 4.661 4.170 -0.007 0.000 0.287 70 I C -1.117 175.019 176.117 0.033 0.000 1.042 70 I CA -0.690 60.631 61.300 0.034 0.000 1.067 70 I CB 2.183 40.194 38.000 0.018 0.000 1.233 70 I HN 0.276 nan 8.210 nan 0.000 0.431 71 V N 4.685 124.637 119.914 0.062 0.000 2.448 71 V HA 0.508 4.623 4.120 -0.007 0.000 0.295 71 V C 0.221 176.355 176.094 0.067 0.000 1.025 71 V CA -0.470 61.871 62.300 0.068 0.000 0.859 71 V CB 2.051 33.929 31.823 0.092 0.000 0.988 71 V HN 0.832 nan 8.190 nan 0.000 0.431 72 T N 0.917 115.503 114.554 0.052 0.000 2.929 72 T HA 0.684 5.030 4.350 -0.007 0.000 0.284 72 T C -0.266 174.469 174.700 0.058 0.000 1.014 72 T CA -0.618 61.510 62.100 0.047 0.000 1.051 72 T CB 1.830 70.714 68.868 0.026 0.000 1.028 72 T HN 0.682 nan 8.240 nan 0.000 0.485 73 T N 0.359 114.950 114.554 0.061 0.000 2.881 73 T HA 0.672 5.018 4.350 -0.007 0.000 0.290 73 T C -0.077 174.656 174.700 0.056 0.000 1.000 73 T CA 0.704 62.843 62.100 0.065 0.000 0.978 73 T CB 0.362 69.279 68.868 0.083 0.000 0.997 73 T HN 1.998 nan 8.240 nan 0.000 0.443 74 G N 1.766 110.595 108.800 0.049 0.000 2.697 74 G HA2 0.422 4.378 3.960 -0.007 0.000 0.686 74 G HA3 0.422 4.378 3.960 -0.007 0.000 0.686 74 G C 0.563 175.478 174.900 0.024 0.000 1.179 74 G CA 0.330 45.453 45.100 0.039 0.000 0.765 74 G HN 2.165 nan 8.290 nan 0.000 0.649 75 G N -0.468 108.344 108.800 0.019 0.000 2.149 75 G HA2 0.152 4.107 3.960 -0.007 0.000 0.235 75 G HA3 0.152 4.107 3.960 -0.007 0.000 0.235 75 G C 1.034 175.941 174.900 0.012 0.000 1.018 75 G CA 1.534 46.639 45.100 0.009 0.000 0.728 75 G HN 2.631 nan 8.290 nan 0.000 0.508 76 T N -2.591 111.973 114.554 0.018 0.000 3.084 76 T HA 0.588 4.933 4.350 -0.007 0.000 0.270 76 T C 1.323 176.034 174.700 0.018 0.000 1.008 76 T CA 1.036 63.147 62.100 0.019 0.000 0.900 76 T CB 0.992 69.876 68.868 0.026 0.000 1.084 76 T HN 1.297 nan 8.240 nan 0.000 0.538 77 G N 2.185 110.995 108.800 0.017 0.000 2.525 77 G HA2 0.526 4.481 3.960 -0.007 0.000 0.287 77 G HA3 0.526 4.481 3.960 -0.007 0.000 0.287 77 G C -1.583 173.325 174.900 0.012 0.000 1.350 77 G CA -1.454 43.656 45.100 0.016 0.000 1.039 77 G HN 0.073 nan 8.290 nan 0.000 0.513 78 P HA 0.139 nan 4.420 nan 0.000 0.241 78 P C 0.758 178.062 177.300 0.007 0.000 1.191 78 P CA 0.429 63.534 63.100 0.009 0.000 0.771 78 P CB 0.058 31.763 31.700 0.009 0.000 0.929 79 A N 0.848 123.672 122.820 0.007 0.000 2.520 79 A HA 0.020 4.336 4.320 -0.007 0.000 0.235 79 A C 1.605 179.191 177.584 0.002 0.000 1.065 79 A CA 0.092 52.132 52.037 0.004 0.000 0.764 79 A CB 0.170 19.173 19.000 0.004 0.000 1.002 79 A HN -0.116 nan 8.150 nan 0.000 0.502 80 K N 0.427 120.827 120.400 0.000 0.000 2.147 80 K HA -0.069 4.246 4.320 -0.007 0.000 0.205 80 K C 1.757 178.355 176.600 -0.003 0.000 1.049 80 K CA 1.394 57.680 56.287 -0.001 0.000 0.936 80 K CB 0.022 32.521 32.500 -0.002 0.000 0.722 80 K HN 0.642 nan 8.250 nan 0.000 0.446 81 R N 0.971 121.468 120.500 -0.005 0.000 2.280 81 R HA 0.001 4.337 4.340 -0.007 0.000 0.207 81 R C -0.391 175.904 176.300 -0.008 0.000 1.043 81 R CA 0.459 56.554 56.100 -0.008 0.000 1.006 81 R CB -0.421 29.872 30.300 -0.012 0.000 0.885 81 R HN 0.175 nan 8.270 nan 0.000 0.467 82 D N 1.055 121.452 120.400 -0.004 0.000 2.359 82 D HA 0.026 4.661 4.640 -0.007 0.000 0.250 82 D C 0.980 177.279 176.300 -0.001 0.000 1.264 82 D CA 0.162 54.161 54.000 -0.001 0.000 0.911 82 D CB 1.040 41.842 40.800 0.004 0.000 1.056 82 D HN -0.047 nan 8.370 nan 0.000 0.499 83 V N -0.073 119.838 119.914 -0.004 0.000 3.166 83 V HA 0.103 4.219 4.120 -0.007 0.000 0.332 83 V C 1.489 177.580 176.094 -0.005 0.000 1.434 83 V CA -0.305 61.992 62.300 -0.005 0.000 1.121 83 V CB 0.330 32.148 31.823 -0.008 0.000 1.062 83 V HN 0.213 nan 8.190 nan 0.000 0.489 84 T N 1.972 116.525 114.554 -0.002 0.000 2.708 84 T HA -0.021 4.324 4.350 -0.007 0.000 0.266 84 T C -0.242 174.457 174.700 -0.001 0.000 1.037 84 T CA 2.475 64.574 62.100 -0.002 0.000 1.146 84 T CB -0.959 67.912 68.868 0.004 0.000 0.865 84 T HN 0.483 nan 8.240 nan 0.000 0.435 85 P HA -0.059 nan 4.420 nan 0.000 0.215 85 P C 1.299 178.597 177.300 -0.003 0.000 1.153 85 P CA 1.153 64.254 63.100 0.001 0.000 0.853 85 P CB -0.018 31.685 31.700 0.005 0.000 0.788 86 E N -0.328 119.869 120.200 -0.003 0.000 2.058 86 E HA -0.159 4.186 4.350 -0.007 0.000 0.194 86 E C 2.161 178.756 176.600 -0.008 0.000 0.997 86 E CA 1.625 58.021 56.400 -0.005 0.000 0.801 86 E CB -1.171 28.526 29.700 -0.005 0.000 0.746 86 E HN 0.125 nan 8.360 nan 0.000 0.450 87 A N 0.273 123.088 122.820 -0.009 0.000 1.908 87 A HA -0.218 4.098 4.320 -0.007 0.000 0.218 87 A C 2.360 179.936 177.584 -0.013 0.000 1.181 87 A CA 2.122 54.152 52.037 -0.011 0.000 0.627 87 A CB -1.021 17.971 19.000 -0.012 0.000 0.818 87 A HN 0.277 nan 8.150 nan 0.000 0.445 88 T N -0.006 114.540 114.554 -0.014 0.000 2.737 88 T HA -0.110 4.235 4.350 -0.007 0.000 0.265 88 T C 1.781 176.468 174.700 -0.021 0.000 1.038 88 T CA 1.370 63.458 62.100 -0.019 0.000 1.144 88 T CB -0.259 68.597 68.868 -0.020 0.000 0.866 88 T HN 0.520 nan 8.240 nan 0.000 0.434 89 E N 1.362 121.552 120.200 -0.016 0.000 2.118 89 E HA -0.103 4.243 4.350 -0.007 0.000 0.195 89 E C 2.512 179.103 176.600 -0.015 0.000 0.992 89 E CA 1.185 57.576 56.400 -0.015 0.000 0.804 89 E CB -0.315 29.379 29.700 -0.010 0.000 0.741 89 E HN 0.524 nan 8.360 nan 0.000 0.458 90 A N 1.143 123.955 122.820 -0.013 0.000 2.014 90 A HA -0.094 4.222 4.320 -0.007 0.000 0.218 90 A C 2.413 179.989 177.584 -0.014 0.000 1.163 90 A CA 1.475 53.504 52.037 -0.012 0.000 0.652 90 A CB -0.299 18.695 19.000 -0.011 0.000 0.808 90 A HN 0.213 nan 8.150 nan 0.000 0.449 91 V N -4.318 115.586 119.914 -0.017 0.000 3.471 91 V HA 0.173 4.288 4.120 -0.007 0.000 0.258 91 V C 0.858 176.939 176.094 -0.022 0.000 1.192 91 V CA -0.276 62.014 62.300 -0.018 0.000 1.116 91 V CB -1.252 30.561 31.823 -0.017 0.000 0.792 91 V HN 0.364 nan 8.190 nan 0.000 0.459 92 C N 3.189 122.474 119.300 -0.026 0.000 2.452 92 C HA 0.440 4.896 4.460 -0.007 0.000 0.379 92 C C 1.604 176.579 174.990 -0.026 0.000 1.275 92 C CA 0.468 59.467 59.018 -0.032 0.000 2.056 92 C CB 0.624 28.339 27.740 -0.042 0.000 2.506 92 C HN 0.816 nan 8.230 nan 0.000 0.560 93 D N 1.033 121.417 120.400 -0.026 0.000 2.348 93 D HA 0.042 4.678 4.640 -0.007 0.000 0.211 93 D C 0.774 177.062 176.300 -0.020 0.000 0.998 93 D CA 0.324 54.312 54.000 -0.020 0.000 0.873 93 D CB 0.264 41.053 40.800 -0.018 0.000 0.925 93 D HN 0.733 nan 8.370 nan 0.000 0.524 98 G N 0.281 109.161 108.800 0.134 0.000 2.475 98 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.220 98 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.220 98 G C 1.260 176.202 174.900 0.070 0.000 1.125 98 G CA 1.096 46.242 45.100 0.076 0.000 0.755 98 G HN 0.210 nan 8.290 nan 0.000 0.565 99 F N 1.330 121.280 119.950 0.000 0.000 2.074 99 F HA 0.110 4.633 4.527 -0.008 0.000 0.293 99 F C 2.937 178.742 175.800 0.009 0.000 1.116 99 F CA 1.091 59.095 58.000 0.006 0.000 1.212 99 F CB -0.930 38.075 39.000 0.008 0.000 0.998 99 F HN 0.156 nan 8.300 nan 0.000 0.471 100 G N -0.507 108.417 108.800 0.207 0.000 2.440 100 G HA2 -0.254 3.701 3.960 -0.007 0.000 0.218 100 G HA3 -0.254 3.701 3.960 -0.007 0.000 0.218 100 G C 1.554 176.494 174.900 0.065 0.000 1.154 100 G CA 1.058 46.225 45.100 0.111 0.000 0.767 100 G HN 0.362 nan 8.290 nan 0.000 0.552 101 E N -0.440 119.792 120.200 0.052 0.000 2.049 101 E HA -0.031 4.314 4.350 -0.007 0.000 0.198 101 E C 1.499 178.099 176.600 0.000 0.000 1.007 101 E CA 0.166 56.577 56.400 0.019 0.000 0.809 101 E CB -0.105 29.601 29.700 0.009 0.000 0.749 101 E HN 0.283 nan 8.360 nan 0.000 0.450 105 A N 1.780 124.591 122.820 -0.016 0.000 1.883 105 A HA -0.184 4.132 4.320 -0.007 0.000 0.217 105 A C 1.746 179.301 177.584 -0.048 0.000 1.186 105 A CA 1.638 53.654 52.037 -0.035 0.000 0.624 105 A CB -0.290 18.687 19.000 -0.038 0.000 0.822 105 A HN 0.209 nan 8.150 nan 0.000 0.444 106 E N 0.167 120.345 120.200 -0.035 0.000 2.072 106 E HA -0.084 4.262 4.350 -0.007 0.000 0.191 106 E C 2.370 178.951 176.600 -0.031 0.000 0.985 106 E CA 1.383 57.761 56.400 -0.037 0.000 0.801 106 E CB -0.543 29.151 29.700 -0.010 0.000 0.750 106 E HN 0.566 nan 8.360 nan 0.000 0.452 107 S N 1.319 117.017 115.700 -0.003 0.000 2.387 107 S HA -0.119 4.346 4.470 -0.007 0.000 0.226 107 S C 2.050 176.650 174.600 -0.001 0.000 1.026 107 S CA 0.992 59.205 58.200 0.021 0.000 0.972 107 S CB -0.220 63.003 63.200 0.037 0.000 0.814 107 S HN 0.263 nan 8.310 nan 0.000 0.477 108 L N 0.699 121.903 121.223 -0.030 0.000 2.376 108 L HA 0.191 4.527 4.340 -0.007 0.000 0.219 108 L C 1.568 178.382 176.870 -0.092 0.000 1.133 108 L CA 1.328 56.145 54.840 -0.037 0.000 0.816 108 L CB -0.704 41.335 42.059 -0.033 0.000 0.933 108 L HN -0.030 nan 8.230 nan 0.000 0.449 109 K N -0.221 120.065 120.400 -0.191 0.000 2.063 109 K HA -0.055 4.261 4.320 -0.007 0.000 0.208 109 K C 1.260 177.551 176.600 -0.515 0.000 1.048 109 K CA 1.877 57.913 56.287 -0.418 0.000 0.928 109 K CB -0.246 31.884 32.500 -0.616 0.000 0.713 109 K HN 0.353 nan 8.250 nan 0.000 0.442 110 F N -1.143 118.811 119.950 0.006 0.000 2.682 110 F HA 0.183 4.710 4.527 0.000 0.000 0.308 110 F C 0.212 176.017 175.800 0.008 0.000 1.093 110 F CA -0.435 57.569 58.000 0.007 0.000 1.244 110 F CB 1.127 40.132 39.000 0.007 0.000 1.052 110 F HN -0.288 nan 8.300 nan 0.000 0.573 111 V N 2.299 122.291 119.914 0.130 0.000 2.465 111 V HA 0.338 4.453 4.120 -0.007 0.000 0.263 111 V C -1.989 174.132 176.094 0.045 0.000 0.981 111 V CA -1.784 60.568 62.300 0.088 0.000 0.838 111 V CB 1.402 33.275 31.823 0.083 0.000 1.068 111 V HN -0.134 nan 8.190 nan 0.000 0.458 112 P HA -0.143 nan 4.420 nan 0.000 0.217 112 P C 1.587 178.897 177.300 0.016 0.000 1.148 112 P CA 2.188 65.298 63.100 0.016 0.000 0.834 112 P CB -0.011 31.699 31.700 0.017 0.000 0.783 113 T N -3.613 110.955 114.554 0.024 0.000 3.163 113 T HA 0.100 4.446 4.350 -0.007 0.000 0.260 113 T C 1.765 176.479 174.700 0.023 0.000 1.156 113 T CA 0.702 62.815 62.100 0.022 0.000 1.072 113 T CB -0.864 68.019 68.868 0.024 0.000 0.937 113 T HN 0.029 nan 8.240 nan 0.000 0.528 114 A N 2.561 125.395 122.820 0.024 0.000 2.024 114 A HA 0.005 4.320 4.320 -0.007 0.000 0.220 114 A C 2.271 179.866 177.584 0.018 0.000 1.164 114 A CA 1.459 53.510 52.037 0.024 0.000 0.643 114 A CB -0.983 18.031 19.000 0.023 0.000 0.806 114 A HN 0.883 nan 8.150 nan 0.000 0.451 115 I N -3.126 117.452 120.570 0.012 0.000 2.916 115 I HA -0.075 4.091 4.170 -0.007 0.000 0.267 115 I C 1.449 177.573 176.117 0.012 0.000 1.263 115 I CA 0.970 62.276 61.300 0.010 0.000 1.471 115 I CB -0.253 37.749 38.000 0.004 0.000 1.089 115 I HN 0.191 nan 8.210 nan 0.000 0.468 116 L N 0.506 121.738 121.223 0.015 0.000 2.492 116 L HA 0.121 4.456 4.340 -0.007 0.000 0.223 116 L C 1.412 178.293 176.870 0.018 0.000 1.132 116 L CA 0.012 54.861 54.840 0.015 0.000 0.850 116 L CB -0.453 41.615 42.059 0.015 0.000 0.966 116 L HN 0.221 nan 8.230 nan 0.000 0.454 117 S N 0.526 116.239 115.700 0.021 0.000 2.528 117 S HA 0.179 4.645 4.470 -0.007 0.000 0.277 117 S C 1.046 175.660 174.600 0.024 0.000 1.297 117 S CA -0.393 57.822 58.200 0.025 0.000 1.052 117 S CB 0.549 63.768 63.200 0.032 0.000 0.917 117 S HN 0.266 nan 8.310 nan 0.000 0.492 118 R N 2.204 122.717 120.500 0.022 0.000 2.466 118 R HA 0.093 4.428 4.340 -0.007 0.000 0.279 118 R C 0.396 176.710 176.300 0.024 0.000 0.976 118 R CA -0.179 55.933 56.100 0.020 0.000 1.081 118 R CB 0.168 30.477 30.300 0.015 0.000 1.215 118 R HN 0.747 nan 8.270 nan 0.000 0.546 119 Q N 0.619 120.438 119.800 0.032 0.000 2.304 119 Q HA 0.028 4.363 4.340 -0.007 0.000 0.301 119 Q C -0.193 175.833 176.000 0.042 0.000 1.063 119 Q CA 0.659 56.485 55.803 0.039 0.000 0.947 119 Q CB 0.990 29.760 28.738 0.052 0.000 1.201 119 Q HN -0.139 nan 8.270 nan 0.000 0.389 120 T N 0.097 114.671 114.554 0.033 0.000 2.618 120 T HA 0.810 5.156 4.350 -0.007 0.000 0.286 120 T C -1.838 172.863 174.700 0.001 0.000 1.027 120 T CA -0.075 62.042 62.100 0.030 0.000 1.063 120 T CB 1.809 70.686 68.868 0.014 0.000 1.440 120 T HN 0.944 nan 8.240 nan 0.000 0.505 121 A N -0.586 122.208 122.820 -0.043 0.000 2.604 121 A HA 0.896 5.212 4.320 -0.007 0.000 0.295 121 A C -0.258 177.225 177.584 -0.168 0.000 1.067 121 A CA 0.005 51.940 52.037 -0.170 0.000 0.683 121 A CB 1.312 20.067 19.000 -0.408 0.000 1.281 121 A HN 1.455 nan 8.150 nan 0.000 0.407 122 G N -0.721 107.960 108.800 -0.199 0.000 2.619 122 G HA2 0.605 4.560 3.960 -0.007 0.000 0.305 122 G HA3 0.605 4.560 3.960 -0.007 0.000 0.305 122 G C -1.924 172.885 174.900 -0.152 0.000 1.330 122 G CA -0.648 44.361 45.100 -0.151 0.000 0.789 122 G HN 0.911 nan 8.290 nan 0.000 0.487 123 L N 0.355 121.517 121.223 -0.103 0.000 2.341 123 L HA 0.667 5.002 4.340 -0.007 0.000 0.278 123 L C 0.160 176.995 176.870 -0.058 0.000 1.005 123 L CA -0.776 54.012 54.840 -0.086 0.000 0.818 123 L CB 2.243 44.258 42.059 -0.073 0.000 1.259 123 L HN 0.493 nan 8.230 nan 0.000 0.418 124 R N 2.267 122.736 120.500 -0.051 0.000 2.275 124 R HA 0.539 4.875 4.340 -0.007 0.000 0.326 124 R C 0.629 176.912 176.300 -0.029 0.000 0.973 124 R CA 0.522 56.601 56.100 -0.035 0.000 0.854 124 R CB 1.004 31.287 30.300 -0.029 0.000 1.156 124 R HN 0.867 nan 8.270 nan 0.000 0.487 125 G N 4.145 112.930 108.800 -0.026 0.000 2.634 125 G HA2 -0.438 3.517 3.960 -0.007 0.000 0.318 125 G HA3 -0.438 3.517 3.960 -0.007 0.000 0.318 125 G C 0.114 174.997 174.900 -0.028 0.000 1.207 125 G CA 0.718 45.805 45.100 -0.022 0.000 0.987 125 G HN 0.787 nan 8.290 nan 0.000 0.547 126 D N 0.482 120.868 120.400 -0.025 0.000 2.388 126 D HA 0.424 5.059 4.640 -0.007 0.000 0.221 126 D C 0.607 176.887 176.300 -0.034 0.000 1.133 126 D CA 0.550 54.532 54.000 -0.030 0.000 0.831 126 D CB 0.283 41.069 40.800 -0.023 0.000 0.962 126 D HN 0.361 nan 8.370 nan 0.000 0.502 127 S N 0.665 116.344 115.700 -0.035 0.000 2.429 127 S HA 0.371 4.836 4.470 -0.007 0.000 0.302 127 S C -0.525 174.036 174.600 -0.065 0.000 1.115 127 S CA -0.825 57.353 58.200 -0.038 0.000 1.095 127 S CB 1.222 64.408 63.200 -0.024 0.000 0.987 127 S HN 0.262 nan 8.310 nan 0.000 0.474 128 L N 5.684 126.857 121.223 -0.082 0.000 2.281 128 L HA 0.550 4.886 4.340 -0.007 0.000 0.285 128 L C -0.960 175.832 176.870 -0.131 0.000 1.074 128 L CA 0.156 54.912 54.840 -0.140 0.000 0.817 128 L CB 0.002 41.961 42.059 -0.167 0.000 1.168 128 L HN 0.575 nan 8.230 nan 0.000 0.434 129 I N 5.798 126.274 120.570 -0.157 0.000 2.433 129 I HA 0.493 4.659 4.170 -0.007 0.000 0.292 129 I C -0.925 175.099 176.117 -0.155 0.000 1.001 129 I CA -0.804 60.429 61.300 -0.113 0.000 1.119 129 I CB 1.903 39.857 38.000 -0.076 0.000 1.289 129 I HN 0.256 nan 8.210 nan 0.000 0.438 130 V N 5.157 125.016 119.914 -0.091 0.000 2.577 130 V HA 0.304 4.420 4.120 -0.007 0.000 0.303 130 V C -0.429 175.672 176.094 0.011 0.000 1.042 130 V CA -0.866 61.397 62.300 -0.063 0.000 0.872 130 V CB 1.995 33.814 31.823 -0.007 0.000 0.998 130 V HN 0.703 nan 8.190 nan 0.000 0.423 131 N N 4.722 123.436 118.700 0.024 0.000 2.444 131 N HA 0.645 5.380 4.740 -0.007 0.000 0.271 131 N C -0.977 174.571 175.510 0.065 0.000 1.069 131 N CA -0.511 52.562 53.050 0.039 0.000 0.965 131 N CB 1.231 39.736 38.487 0.030 0.000 1.092 131 N HN 0.512 nan 8.380 nan 0.000 0.476 132 L N 2.714 123.977 121.223 0.066 0.000 2.334 132 L HA 0.634 4.969 4.340 -0.007 0.000 0.270 132 L C -2.212 174.694 176.870 0.060 0.000 1.018 132 L CA -2.234 52.649 54.840 0.072 0.000 0.811 132 L CB 1.358 43.464 42.059 0.078 0.000 1.271 132 L HN 0.269 nan 8.230 nan 0.000 0.443 133 P HA 0.116 nan 4.420 nan 0.000 0.275 133 P C 0.474 177.806 177.300 0.054 0.000 1.266 133 P CA -0.344 62.787 63.100 0.052 0.000 0.793 133 P CB 0.633 32.362 31.700 0.050 0.000 1.074 134 G N -0.062 108.771 108.800 0.053 0.000 2.408 134 G HA2 -0.162 3.794 3.960 -0.007 0.000 0.217 134 G HA3 -0.162 3.794 3.960 -0.007 0.000 0.217 134 G C 0.514 175.449 174.900 0.058 0.000 1.150 134 G CA 0.430 45.567 45.100 0.062 0.000 0.776 134 G HN 0.435 nan 8.290 nan 0.000 0.542 135 K N 1.194 121.623 120.400 0.049 0.000 2.339 135 K HA 0.208 4.523 4.320 -0.007 0.000 0.286 135 K C -1.496 175.126 176.600 0.035 0.000 1.050 135 K CA -1.601 54.711 56.287 0.041 0.000 0.956 135 K CB 1.561 34.084 32.500 0.038 0.000 0.990 135 K HN -0.126 nan 8.250 nan 0.000 0.475 136 P HA -0.270 nan 4.420 nan 0.000 0.217 136 P C 0.453 177.763 177.300 0.016 0.000 1.151 136 P CA 1.724 64.833 63.100 0.016 0.000 0.849 136 P CB 0.158 31.861 31.700 0.004 0.000 0.787 137 K N -0.893 119.519 120.400 0.020 0.000 2.097 137 K HA -0.025 4.290 4.320 -0.007 0.000 0.205 137 K C 1.928 178.552 176.600 0.039 0.000 1.050 137 K CA 1.981 58.283 56.287 0.025 0.000 0.938 137 K CB -1.139 31.375 32.500 0.022 0.000 0.718 137 K HN -0.081 nan 8.250 nan 0.000 0.442 138 S N 0.973 116.699 115.700 0.043 0.000 2.368 138 S HA -0.046 4.420 4.470 -0.007 0.000 0.225 138 S C 1.898 176.530 174.600 0.055 0.000 1.030 138 S CA 1.390 59.622 58.200 0.053 0.000 0.999 138 S CB -0.459 62.772 63.200 0.051 0.000 0.844 138 S HN 0.282 nan 8.310 nan 0.000 0.459 139 I N 1.256 121.853 120.570 0.046 0.000 2.118 139 I HA -0.270 3.895 4.170 -0.007 0.000 0.241 139 I C 2.769 178.910 176.117 0.040 0.000 1.070 139 I CA 1.409 62.735 61.300 0.043 0.000 1.327 139 I CB -0.253 37.764 38.000 0.027 0.000 1.034 139 I HN 0.161 nan 8.210 nan 0.000 0.405 140 R N 1.153 121.668 120.500 0.026 0.000 2.081 140 R HA -0.150 4.186 4.340 -0.007 0.000 0.235 140 R C 2.088 178.435 176.300 0.079 0.000 1.131 140 R CA 1.590 57.708 56.100 0.030 0.000 0.960 140 R CB -0.487 29.822 30.300 0.016 0.000 0.856 140 R HN 0.355 nan 8.270 nan 0.000 0.436 141 E N -0.674 119.571 120.200 0.074 0.000 2.077 141 E HA -0.208 4.137 4.350 -0.007 0.000 0.193 141 E C 2.081 178.736 176.600 0.092 0.000 0.989 141 E CA 1.637 58.088 56.400 0.086 0.000 0.800 141 E CB -0.183 29.568 29.700 0.084 0.000 0.746 141 E HN 0.379 nan 8.360 nan 0.000 0.452 142 C N 0.496 119.851 119.300 0.092 0.000 2.446 142 C HA -0.062 4.394 4.460 -0.007 0.000 0.277 142 C C 2.725 177.801 174.990 0.144 0.000 1.275 142 C CA 0.258 59.338 59.018 0.103 0.000 1.727 142 C CB -0.929 26.872 27.740 0.101 0.000 2.010 142 C HN 0.373 nan 8.230 nan 0.000 0.486 143 L N 0.640 121.967 121.223 0.173 0.000 2.056 143 L HA -0.132 4.204 4.340 -0.007 0.000 0.207 143 L C 2.270 179.334 176.870 0.323 0.000 1.078 143 L CA 1.400 56.409 54.840 0.283 0.000 0.749 143 L CB -0.687 41.514 42.059 0.237 0.000 0.901 143 L HN 0.294 nan 8.230 nan 0.000 0.433 144 D N 0.162 120.712 120.400 0.250 0.000 2.149 144 D HA -0.173 4.463 4.640 -0.007 0.000 0.198 144 D C 2.159 178.506 176.300 0.078 0.000 0.990 144 D CA 1.491 55.585 54.000 0.157 0.000 0.839 144 D CB 0.036 40.909 40.800 0.121 0.000 0.948 144 D HN 0.340 nan 8.370 nan 0.000 0.460 145 A N 0.337 123.201 122.820 0.072 0.000 1.929 145 A HA -0.060 4.256 4.320 -0.007 0.000 0.216 145 A C 2.329 179.898 177.584 -0.026 0.000 1.176 145 A CA 1.707 53.751 52.037 0.012 0.000 0.628 145 A CB -0.305 18.698 19.000 0.005 0.000 0.816 145 A HN 0.238 nan 8.150 nan 0.000 0.444 146 V N -5.113 114.813 119.914 0.020 0.000 3.263 146 V HA 0.195 4.311 4.120 -0.007 0.000 0.248 146 V C 2.057 178.154 176.094 0.004 0.000 1.145 146 V CA 0.887 63.136 62.300 -0.086 0.000 1.107 146 V CB -0.881 30.895 31.823 -0.079 0.000 0.797 146 V HN 0.288 nan 8.190 nan 0.000 0.467 147 F N 2.540 122.487 119.950 -0.006 0.000 2.216 147 F HA 0.085 4.609 4.527 -0.006 0.000 0.300 147 F C -0.244 175.500 175.800 -0.093 0.000 1.085 147 F CA 1.707 59.696 58.000 -0.018 0.000 1.326 147 F CB -1.078 37.896 39.000 -0.044 0.000 1.027 147 F HN 0.283 nan 8.300 nan 0.000 0.497 148 P HA -0.167 nan 4.420 nan 0.000 0.221 148 P C 0.988 178.261 177.300 -0.046 0.000 1.145 148 P CA 1.844 64.937 63.100 -0.012 0.000 0.795 148 P CB -0.177 31.512 31.700 -0.019 0.000 0.775 149 A N -1.797 120.964 122.820 -0.097 0.000 2.195 149 A HA 0.076 4.392 4.320 -0.007 0.000 0.210 149 A C 1.948 179.506 177.584 -0.045 0.000 1.165 149 A CA 0.325 52.329 52.037 -0.056 0.000 0.806 149 A CB -1.050 17.865 19.000 -0.142 0.000 0.847 149 A HN 0.103 nan 8.150 nan 0.000 0.482 150 I N 0.107 120.545 120.570 -0.221 0.000 2.277 150 I HA -0.084 4.081 4.170 -0.007 0.000 0.243 150 I C -0.670 175.278 176.117 -0.282 0.000 1.094 150 I CA 0.812 61.938 61.300 -0.290 0.000 1.393 150 I CB -0.872 36.779 38.000 -0.583 0.000 1.078 150 I HN 0.148 nan 8.210 nan 0.000 0.417 151 P HA -0.251 nan 4.420 nan 0.000 0.216 151 P C 1.519 178.753 177.300 -0.109 0.000 1.154 151 P CA 1.623 64.587 63.100 -0.228 0.000 0.865 151 P CB -0.137 31.430 31.700 -0.221 0.000 0.789 152 Y N -0.589 119.618 120.300 -0.155 0.000 2.242 152 Y HA -0.198 4.348 4.550 -0.008 0.000 0.291 152 Y C 2.496 178.368 175.900 -0.047 0.000 1.137 152 Y CA 0.774 58.822 58.100 -0.086 0.000 1.181 152 Y CB -1.167 37.274 38.460 -0.032 0.000 0.989 152 Y HN -0.005 nan 8.280 nan 0.000 0.527 153 C N 0.323 119.586 119.300 -0.061 0.000 2.413 153 C HA -0.219 4.237 4.460 -0.007 0.000 0.276 153 C C 2.722 177.620 174.990 -0.154 0.000 1.248 153 C CA 1.605 60.558 59.018 -0.108 0.000 1.742 153 C CB -1.498 26.251 27.740 0.015 0.000 2.017 153 C HN 0.631 nan 8.230 nan 0.000 0.481 154 I N 0.650 121.141 120.570 -0.132 0.000 2.252 154 I HA -0.138 4.027 4.170 -0.007 0.000 0.245 154 I C 2.153 178.204 176.117 -0.109 0.000 1.102 154 I CA 1.656 62.891 61.300 -0.108 0.000 1.385 154 I CB -0.699 37.244 38.000 -0.096 0.000 1.064 154 I HN 0.341 nan 8.210 nan 0.000 0.414 155 D N 1.298 121.613 120.400 -0.142 0.000 2.116 155 D HA -0.085 4.551 4.640 -0.007 0.000 0.193 155 D C 1.289 177.479 176.300 -0.184 0.000 0.998 155 D CA 1.027 54.954 54.000 -0.121 0.000 0.836 155 D CB -0.323 40.413 40.800 -0.106 0.000 0.951 155 D HN 0.203 nan 8.370 nan 0.000 0.449 159 G N 1.498 110.296 108.800 -0.004 0.000 2.532 159 G HA2 0.569 4.525 3.960 -0.007 0.000 0.291 159 G HA3 0.569 4.525 3.960 -0.007 0.000 0.291 159 G C -2.359 172.568 174.900 0.045 0.000 1.349 159 G CA -0.962 44.145 45.100 0.013 0.000 1.038 159 G HN -0.144 nan 8.290 nan 0.000 0.518 160 P HA 0.038 nan 4.420 nan 0.000 0.270 160 P C -1.301 176.073 177.300 0.123 0.000 1.227 160 P CA 0.050 63.211 63.100 0.102 0.000 0.788 160 P CB 0.323 32.082 31.700 0.099 0.000 0.926 161 Y N 1.520 121.843 120.300 0.039 0.000 2.504 161 Y HA 0.338 4.884 4.550 -0.007 0.000 0.339 161 Y C -0.615 175.320 175.900 0.058 0.000 0.974 161 Y CA -0.764 57.360 58.100 0.040 0.000 1.232 161 Y CB 0.005 38.486 38.460 0.036 0.000 1.108 161 Y HN 0.082 nan 8.280 nan 0.000 0.509 162 L N 5.402 126.531 121.223 -0.156 0.000 2.349 162 L HA 0.327 4.663 4.340 -0.007 0.000 0.275 162 L C -0.222 176.588 176.870 -0.099 0.000 1.115 162 L CA -0.022 54.793 54.840 -0.043 0.000 0.820 162 L CB 1.133 43.178 42.059 -0.023 0.000 1.135 162 L HN 0.593 nan 8.230 nan 0.000 0.445 163 E N 1.169 121.404 120.200 0.059 0.000 2.312 163 E HA 0.601 4.947 4.350 -0.007 0.000 0.267 163 E C -1.348 175.308 176.600 0.094 0.000 0.894 163 E CA -0.667 55.779 56.400 0.077 0.000 0.773 163 E CB 2.084 31.879 29.700 0.158 0.000 1.241 163 E HN 0.492 nan 8.360 nan 0.000 0.432 164 C N 0.965 120.309 119.300 0.074 0.000 2.667 164 C HA 0.362 4.818 4.460 -0.007 0.000 0.323 164 C C -0.005 175.017 174.990 0.052 0.000 1.214 164 C CA -0.801 58.256 59.018 0.065 0.000 1.721 164 C CB 1.145 28.912 27.740 0.044 0.000 2.275 164 C HN 0.830 nan 8.230 nan 0.000 0.491 165 N N 1.230 119.958 118.700 0.048 0.000 2.402 165 N HA 0.042 4.778 4.740 -0.007 0.000 0.252 165 N C 0.955 176.478 175.510 0.021 0.000 1.118 165 N CA -0.086 52.989 53.050 0.042 0.000 0.945 165 N CB 0.501 39.020 38.487 0.053 0.000 1.147 165 N HN 0.615 nan 8.380 nan 0.000 0.495 166 E N 2.664 122.875 120.200 0.018 0.000 2.333 166 E HA -0.166 4.180 4.350 -0.007 0.000 0.198 166 E C 1.525 178.129 176.600 0.006 0.000 1.007 166 E CA 0.568 56.973 56.400 0.008 0.000 0.845 166 E CB 0.051 29.758 29.700 0.013 0.000 0.766 166 E HN 0.764 nan 8.360 nan 0.000 0.507 167 A N 0.801 123.629 122.820 0.014 0.000 2.067 167 A HA -0.054 4.262 4.320 -0.007 0.000 0.219 167 A C 2.354 179.948 177.584 0.017 0.000 1.158 167 A CA 0.812 52.858 52.037 0.015 0.000 0.661 167 A CB 0.003 19.014 19.000 0.019 0.000 0.801 167 A HN 0.101 nan 8.150 nan 0.000 0.452 168 V N -1.672 118.253 119.914 0.018 0.000 2.690 168 V HA 0.359 4.475 4.120 -0.007 0.000 0.240 168 V C 0.692 176.772 176.094 -0.022 0.000 1.078 168 V CA 1.164 63.482 62.300 0.030 0.000 1.102 168 V CB 0.111 31.983 31.823 0.080 0.000 0.800 168 V HN 0.489 nan 8.190 nan 0.000 0.479 169 I N 0.766 121.285 120.570 -0.085 0.000 2.722 169 I HA 0.348 4.514 4.170 -0.007 0.000 0.292 169 I C -1.374 174.683 176.117 -0.100 0.000 1.267 169 I CA -0.582 60.607 61.300 -0.186 0.000 1.036 169 I CB 2.001 39.657 38.000 -0.574 0.000 1.281 169 I HN 0.132 nan 8.210 nan 0.000 0.423 170 K N 7.538 127.902 120.400 -0.061 0.000 2.473 170 K HA 0.545 4.861 4.320 -0.007 0.000 0.246 170 K C -2.881 173.726 176.600 0.012 0.000 1.011 170 K CA -1.558 54.722 56.287 -0.012 0.000 0.984 170 K CB 1.092 33.597 32.500 0.009 0.000 1.250 170 K HN 0.199 nan 8.250 nan 0.000 0.454 171 P HA 0.034 nan 4.420 nan 0.000 0.271 171 P C -1.002 176.322 177.300 0.040 0.000 1.218 171 P CA -0.205 62.906 63.100 0.018 0.000 0.780 171 P CB 0.407 32.096 31.700 -0.018 0.000 0.901 172 F N 3.357 123.252 119.950 -0.093 0.000 2.421 172 F HA 0.446 4.968 4.527 -0.008 0.000 0.337 172 F C 0.427 176.115 175.800 -0.186 0.000 1.105 172 F CA -0.588 57.336 58.000 -0.125 0.000 1.049 172 F CB 1.307 40.225 39.000 -0.137 0.000 1.139 172 F HN 0.167 nan 8.300 nan 0.000 0.479 173 R N 6.292 126.247 120.500 -0.909 0.000 2.468 173 R HA 0.379 4.714 4.340 -0.007 0.000 0.302 173 R C -2.485 173.223 176.300 -0.986 0.000 1.041 173 R CA -1.640 54.005 56.100 -0.759 0.000 0.899 173 R CB 1.409 31.530 30.300 -0.298 0.000 1.167 173 R HN 0.465 nan 8.270 nan 0.000 0.483 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 62.831 63.100 -0.448 0.000 0.800 174 P CB 0.000 31.589 31.700 -0.185 0.000 0.726