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 2zf4_1_C DATA FIRST_RESID 5 DATA SEQUENCE EPPLLPARWS SAYVSYWSPM LPDDQLTSGY CWFDYERDIC RIDGLFNPWS DATA SEQUENCE ERDTGYRLWM SEVGNAASGR TWKQKVAYGR XXXXXXEQLC ERPLDDETGP DATA SEQUENCE FAELFLPRDV LRRLGARHIG RRVVLGREAD GWRYQRPGKG PSTLYLDAAS DATA SEQUENCE GTPLRMVTGD EASRASLRDF PNVSEAEIPD AVFAAKR 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.513 176.600 -0.145 0.000 1.382 5 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 5 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 6 P HA 0.272 nan 4.420 nan 0.000 0.269 6 P C -2.517 174.382 177.300 -0.668 0.000 1.215 6 P CA -0.895 61.683 63.100 -0.870 0.000 0.780 6 P CB 0.083 31.346 31.700 -0.729 0.000 0.898 7 P HA 0.254 nan 4.420 nan 0.000 0.279 7 P C -0.663 176.392 177.300 -0.408 0.000 1.276 7 P CA -0.329 62.493 63.100 -0.463 0.000 0.801 7 P CB 0.847 32.318 31.700 -0.383 0.000 1.127 8 L N -0.307 120.745 121.223 -0.285 0.000 2.375 8 L HA 0.382 4.722 4.340 0.000 0.000 0.268 8 L C 0.884 177.608 176.870 -0.243 0.000 1.058 8 L CA -1.154 53.529 54.840 -0.262 0.000 0.803 8 L CB 0.386 42.323 42.059 -0.202 0.000 1.212 8 L HN 0.221 nan 8.230 nan 0.000 0.451 9 L N 1.586 122.656 121.223 -0.255 0.000 2.472 9 L HA 0.250 4.590 4.340 0.000 0.000 0.260 9 L C -2.019 174.812 176.870 -0.065 0.000 1.209 9 L CA -1.571 53.147 54.840 -0.203 0.000 0.817 9 L CB 0.198 42.163 42.059 -0.156 0.000 1.106 9 L HN 0.321 nan 8.230 nan 0.000 0.479 10 P HA -0.043 nan 4.420 nan 0.000 0.268 10 P C -0.139 177.383 177.300 0.370 0.000 1.208 10 P CA 0.045 63.235 63.100 0.149 0.000 0.777 10 P CB 0.621 32.417 31.700 0.160 0.000 0.875 11 A N 3.501 126.490 122.820 0.282 0.000 1.978 11 A HA -0.154 4.166 4.320 0.000 0.000 0.220 11 A C 0.803 178.639 177.584 0.419 0.000 1.170 11 A CA 1.457 53.698 52.037 0.340 0.000 0.636 11 A CB -0.623 18.491 19.000 0.190 0.000 0.810 11 A HN 0.696 nan 8.150 nan 0.000 0.448 12 R N -1.706 119.007 120.500 0.355 0.000 2.566 12 R HA 0.553 4.893 4.340 0.000 0.000 0.271 12 R C -1.256 175.280 176.300 0.393 0.000 1.071 12 R CA -0.775 55.484 56.100 0.266 0.000 0.915 12 R CB 0.853 31.263 30.300 0.183 0.000 1.228 12 R HN 0.626 nan 8.270 nan 0.000 0.449 13 W N 0.592 121.979 121.300 0.146 0.000 3.363 13 W HA 0.617 5.277 4.660 0.000 0.000 0.306 13 W C -1.804 174.805 176.519 0.151 0.000 1.253 13 W CA -0.983 56.434 57.345 0.121 0.000 1.195 13 W CB 1.337 30.828 29.460 0.052 0.000 1.366 13 W HN 0.869 nan 8.180 nan 0.000 0.551 14 S N 1.342 117.177 115.700 0.224 0.000 2.564 14 S HA 0.813 5.284 4.470 0.000 0.000 0.274 14 S C -1.279 173.271 174.600 -0.084 0.000 1.124 14 S CA -0.694 57.451 58.200 -0.093 0.000 0.869 14 S CB 2.288 65.449 63.200 -0.064 0.000 1.105 14 S HN 0.904 nan 8.310 nan 0.000 0.472 15 S N 0.137 115.498 115.700 -0.565 0.000 2.578 15 S HA 0.705 5.176 4.470 0.000 0.000 0.272 15 S C -0.685 173.303 174.600 -1.020 0.000 1.145 15 S CA -0.255 57.692 58.200 -0.422 0.000 0.835 15 S CB 1.078 64.397 63.200 0.197 0.000 1.104 15 S HN 1.744 nan 8.310 nan 0.000 0.458 16 A N 2.038 124.572 122.820 -0.476 0.000 2.386 16 A HA 0.647 4.967 4.320 0.000 0.000 0.248 16 A C -0.643 176.978 177.584 0.062 0.000 1.082 16 A CA 0.053 51.991 52.037 -0.165 0.000 0.789 16 A CB -0.215 18.829 19.000 0.073 0.000 1.025 16 A HN 1.325 nan 8.150 nan 0.000 0.490 17 Y N -1.003 119.307 120.300 0.017 0.000 2.536 17 Y HA 0.720 5.270 4.550 0.000 0.000 0.347 17 Y C -0.920 174.957 175.900 -0.038 0.000 1.000 17 Y CA -1.599 56.497 58.100 -0.007 0.000 1.051 17 Y CB 1.123 39.605 38.460 0.037 0.000 1.259 17 Y HN 0.363 nan 8.280 nan 0.000 0.468 18 V N 2.509 122.445 119.914 0.038 0.000 2.495 18 V HA 0.564 4.685 4.120 0.000 0.000 0.298 18 V C -0.622 175.605 176.094 0.221 0.000 1.031 18 V CA -0.581 61.748 62.300 0.049 0.000 0.871 18 V CB 1.463 33.291 31.823 0.009 0.000 0.988 18 V HN 0.882 nan 8.190 nan 0.000 0.432 19 S N 4.373 120.225 115.700 0.252 0.000 2.502 19 S HA 0.892 5.362 4.470 0.000 0.000 0.304 19 S C -1.047 173.669 174.600 0.194 0.000 1.097 19 S CA -0.384 57.903 58.200 0.145 0.000 1.045 19 S CB 0.952 64.228 63.200 0.128 0.000 1.019 19 S HN 0.792 nan 8.310 nan 0.000 0.481 20 Y N 1.479 121.635 120.300 -0.240 0.000 3.044 20 Y HA 0.874 5.424 4.550 0.000 0.000 0.295 20 Y C -2.123 173.517 175.900 -0.434 0.000 1.754 20 Y CA -1.859 56.155 58.100 -0.143 0.000 1.082 20 Y CB 0.375 38.828 38.460 -0.011 0.000 1.973 20 Y HN 0.583 nan 8.280 nan 0.000 0.427 21 W N -0.193 121.136 121.300 0.047 0.000 3.167 21 W HA 0.690 5.351 4.660 0.001 0.000 0.324 21 W C -0.997 175.536 176.519 0.024 0.000 1.230 21 W CA -0.771 56.554 57.345 -0.033 0.000 1.184 21 W CB 2.399 31.864 29.460 0.009 0.000 1.414 21 W HN 0.537 nan 8.180 nan 0.000 0.551 22 S N 3.339 119.165 115.700 0.211 0.000 2.647 22 S HA 0.608 5.078 4.470 0.000 0.000 0.300 22 S C -2.514 172.169 174.600 0.138 0.000 1.129 22 S CA -1.568 56.721 58.200 0.148 0.000 1.029 22 S CB 0.963 64.204 63.200 0.067 0.000 1.007 22 S HN 0.142 nan 8.310 nan 0.000 0.484 23 P HA 0.246 nan 4.420 nan 0.000 0.274 23 P C -0.604 176.781 177.300 0.140 0.000 1.256 23 P CA -0.627 62.537 63.100 0.107 0.000 0.795 23 P CB 0.431 32.170 31.700 0.064 0.000 1.038 24 M N 1.250 120.928 119.600 0.130 0.000 2.193 24 M HA 0.228 4.708 4.480 0.000 0.000 0.342 24 M C 0.186 176.519 176.300 0.055 0.000 1.413 24 M CA -0.013 55.364 55.300 0.128 0.000 1.191 24 M CB -0.975 31.703 32.600 0.129 0.000 1.633 24 M HN 0.250 nan 8.290 nan 0.000 0.458 25 L N 6.081 127.311 121.223 0.011 0.000 2.456 25 L HA 0.252 4.593 4.340 0.000 0.000 0.257 25 L C -0.839 176.013 176.870 -0.031 0.000 1.162 25 L CA -1.565 53.258 54.840 -0.029 0.000 0.808 25 L CB 0.092 42.104 42.059 -0.078 0.000 1.136 25 L HN 0.410 nan 8.230 nan 0.000 0.466 26 P HA -0.153 nan 4.420 nan 0.000 0.218 26 P C 0.366 177.650 177.300 -0.028 0.000 1.148 26 P CA 1.223 64.311 63.100 -0.021 0.000 0.822 26 P CB 0.193 31.881 31.700 -0.020 0.000 0.784 27 D N -0.917 119.449 120.400 -0.057 0.000 2.349 27 D HA 0.006 4.646 4.640 0.000 0.000 0.215 27 D C 0.241 176.493 176.300 -0.079 0.000 1.016 27 D CA 0.429 54.391 54.000 -0.064 0.000 0.870 27 D CB -0.419 40.328 40.800 -0.088 0.000 0.917 27 D HN 0.151 nan 8.370 nan 0.000 0.524 28 D N 1.067 121.407 120.400 -0.100 0.000 2.399 28 D HA 0.154 4.794 4.640 0.000 0.000 0.241 28 D C 0.250 176.588 176.300 0.063 0.000 1.133 28 D CA 0.388 54.328 54.000 -0.100 0.000 0.890 28 D CB 0.864 41.615 40.800 -0.082 0.000 1.201 28 D HN -0.136 nan 8.370 nan 0.000 0.432 29 Q N 0.725 120.625 119.800 0.167 0.000 2.365 29 Q HA 0.537 4.877 4.340 0.000 0.000 0.269 29 Q C -1.474 174.693 176.000 0.278 0.000 1.061 29 Q CA -0.893 55.027 55.803 0.196 0.000 0.816 29 Q CB 1.925 30.775 28.738 0.187 0.000 1.325 29 Q HN 0.338 nan 8.270 nan 0.000 0.446 30 L N 2.887 124.221 121.223 0.186 0.000 2.265 30 L HA 0.766 5.106 4.340 0.000 0.000 0.289 30 L C -0.768 176.169 176.870 0.112 0.000 1.033 30 L CA 0.209 55.145 54.840 0.160 0.000 0.814 30 L CB 1.196 43.294 42.059 0.066 0.000 1.203 30 L HN 0.788 nan 8.230 nan 0.000 0.423 31 T N 1.035 115.662 114.554 0.123 0.000 2.888 31 T HA 0.934 5.284 4.350 0.000 0.000 0.288 31 T C -0.356 174.344 174.700 -0.000 0.000 1.063 31 T CA -0.215 61.931 62.100 0.077 0.000 1.010 31 T CB 1.632 70.573 68.868 0.122 0.000 1.214 31 T HN 0.796 nan 8.240 nan 0.000 0.533 32 S N -1.129 114.509 115.700 -0.102 0.000 2.579 32 S HA 0.958 5.428 4.470 0.000 0.000 0.272 32 S C -0.202 174.104 174.600 -0.491 0.000 1.141 32 S CA -0.338 57.661 58.200 -0.336 0.000 0.843 32 S CB 1.550 64.633 63.200 -0.195 0.000 1.122 32 S HN 1.687 nan 8.310 nan 0.000 0.468 33 G N -0.084 108.143 108.800 -0.955 0.000 2.650 33 G HA2 0.585 4.545 3.960 0.000 0.000 0.310 33 G HA3 0.585 4.545 3.960 0.000 0.000 0.310 33 G C -2.479 172.234 174.900 -0.311 0.000 1.270 33 G CA -0.617 44.137 45.100 -0.576 0.000 0.810 33 G HN 0.807 nan 8.290 nan 0.000 0.493 34 Y N -0.666 119.595 120.300 -0.064 0.000 2.545 34 Y HA 0.595 5.145 4.550 0.000 0.000 0.348 34 Y C 0.136 176.000 175.900 -0.060 0.000 1.002 34 Y CA -0.808 57.210 58.100 -0.135 0.000 1.039 34 Y CB 2.184 40.420 38.460 -0.373 0.000 1.271 34 Y HN 1.033 nan 8.280 nan 0.000 0.467 35 C N 1.705 120.675 119.300 -0.551 0.000 3.090 35 C HA 0.758 5.218 4.460 0.000 0.000 0.305 35 C C -1.883 172.774 174.990 -0.554 0.000 1.292 35 C CA -1.006 57.855 59.018 -0.261 0.000 1.482 35 C CB 1.566 29.328 27.740 0.036 0.000 1.897 35 C HN 0.867 nan 8.230 nan 0.000 0.469 36 W N 0.913 122.015 121.300 -0.330 0.000 3.274 36 W HA 0.604 5.264 4.660 0.000 0.000 0.327 36 W C -1.939 174.195 176.519 -0.642 0.000 1.172 36 W CA -0.642 56.515 57.345 -0.314 0.000 1.217 36 W CB 2.111 31.487 29.460 -0.140 0.000 1.376 36 W HN 0.633 nan 8.180 nan 0.000 0.507 37 F N 2.121 121.861 119.950 -0.350 0.000 2.562 37 F HA 0.195 4.722 4.527 0.000 0.000 0.319 37 F C -0.121 175.357 175.800 -0.536 0.000 1.154 37 F CA -0.589 57.039 58.000 -0.621 0.000 0.931 37 F CB 1.620 39.914 39.000 -1.175 0.000 1.198 37 F HN 0.004 nan 8.300 nan 0.000 0.444 38 D N 2.986 123.167 120.400 -0.365 0.000 2.454 38 D HA 0.181 4.821 4.640 0.000 0.000 0.247 38 D C 0.015 176.136 176.300 -0.297 0.000 1.129 38 D CA -0.282 53.567 54.000 -0.251 0.000 0.877 38 D CB 0.721 41.428 40.800 -0.156 0.000 1.082 38 D HN 0.400 nan 8.370 nan 0.000 0.537 39 Y N 1.767 122.105 120.300 0.063 0.000 2.395 39 Y HA -0.005 4.545 4.550 0.000 0.000 0.293 39 Y C 2.292 178.194 175.900 0.004 0.000 1.123 39 Y CA 0.606 58.733 58.100 0.045 0.000 1.227 39 Y CB 0.026 38.533 38.460 0.078 0.000 1.012 39 Y HN 0.480 nan 8.280 nan 0.000 0.552 40 E N 0.763 121.034 120.200 0.118 0.000 2.051 40 E HA -0.204 4.146 4.350 0.000 0.000 0.192 40 E C 2.024 178.622 176.600 -0.004 0.000 0.991 40 E CA 1.172 57.606 56.400 0.057 0.000 0.799 40 E CB 0.006 29.736 29.700 0.051 0.000 0.748 40 E HN 0.391 nan 8.360 nan 0.000 0.449 41 R N 0.075 120.534 120.500 -0.068 0.000 2.193 41 R HA -0.066 4.274 4.340 0.000 0.000 0.213 41 R C 0.175 176.384 176.300 -0.152 0.000 1.055 41 R CA 0.853 56.870 56.100 -0.137 0.000 0.995 41 R CB 0.024 30.176 30.300 -0.246 0.000 0.893 41 R HN 0.157 nan 8.270 nan 0.000 0.459 42 D N 0.060 120.390 120.400 -0.116 0.000 2.739 42 D HA -0.137 4.503 4.640 0.000 0.000 0.240 42 D C -1.210 175.008 176.300 -0.136 0.000 1.114 42 D CA 0.741 54.714 54.000 -0.046 0.000 0.695 42 D CB -1.149 39.650 40.800 -0.003 0.000 1.078 42 D HN 0.245 nan 8.370 nan 0.000 0.434 43 I N -0.904 119.475 120.570 -0.318 0.000 2.913 43 I HA 0.576 4.746 4.170 0.000 0.000 0.302 43 I C 0.260 176.042 176.117 -0.558 0.000 1.246 43 I CA -1.000 60.007 61.300 -0.489 0.000 1.010 43 I CB 2.222 39.718 38.000 -0.840 0.000 1.259 43 I HN 0.327 nan 8.210 nan 0.000 0.434 44 C N 2.785 121.859 119.300 -0.377 0.000 3.090 44 C HA 0.897 5.358 4.460 0.000 0.000 0.305 44 C C -0.783 174.180 174.990 -0.045 0.000 1.292 44 C CA -0.828 57.979 59.018 -0.352 0.000 1.482 44 C CB 2.283 29.641 27.740 -0.636 0.000 1.897 44 C HN 1.037 nan 8.230 nan 0.000 0.469 45 R N 1.349 121.867 120.500 0.031 0.000 2.604 45 R HA 0.828 5.168 4.340 0.000 0.000 0.281 45 R C -1.920 174.535 176.300 0.259 0.000 1.020 45 R CA -0.607 55.603 56.100 0.182 0.000 0.899 45 R CB 1.370 31.738 30.300 0.113 0.000 1.205 45 R HN 0.928 nan 8.270 nan 0.000 0.450 46 I N 3.020 123.731 120.570 0.236 0.000 2.499 46 I HA 0.326 4.496 4.170 0.000 0.000 0.288 46 I C -1.231 175.024 176.117 0.230 0.000 1.048 46 I CA -0.953 60.484 61.300 0.228 0.000 1.062 46 I CB 2.348 40.375 38.000 0.044 0.000 1.238 46 I HN 0.486 nan 8.210 nan 0.000 0.426 47 D N 4.862 125.478 120.400 0.361 0.000 2.425 47 D HA 0.744 5.384 4.640 0.000 0.000 0.240 47 D C -0.037 176.437 176.300 0.290 0.000 1.080 47 D CA 0.053 54.221 54.000 0.279 0.000 0.836 47 D CB 2.142 43.265 40.800 0.538 0.000 1.125 47 D HN 0.842 nan 8.370 nan 0.000 0.525 48 G N 0.600 109.424 108.800 0.040 0.000 2.356 48 G HA2 0.305 4.265 3.960 0.000 0.000 0.294 48 G HA3 0.305 4.265 3.960 0.000 0.000 0.294 48 G C -1.625 173.290 174.900 0.024 0.000 1.423 48 G CA -0.961 44.241 45.100 0.170 0.000 0.806 48 G HN 0.253 nan 8.290 nan 0.000 0.527 49 L N 0.963 122.314 121.223 0.212 0.000 2.534 49 L HA 0.316 4.656 4.340 0.000 0.000 0.271 49 L C 0.550 177.515 176.870 0.158 0.000 1.178 49 L CA -0.314 54.644 54.840 0.196 0.000 0.907 49 L CB -0.290 41.882 42.059 0.189 0.000 1.164 49 L HN 0.439 nan 8.230 nan 0.000 0.482 50 F N 4.866 124.810 119.950 -0.010 0.000 2.608 50 F HA 0.086 4.613 4.527 0.000 0.000 0.380 50 F C 0.744 176.665 175.800 0.201 0.000 1.083 50 F CA 0.550 58.577 58.000 0.044 0.000 1.266 50 F CB 0.171 39.149 39.000 -0.036 0.000 1.076 50 F HN 0.537 nan 8.300 nan 0.000 0.574 51 N N 6.890 125.356 118.700 -0.390 0.000 2.480 51 N HA 0.399 5.139 4.740 0.000 0.000 0.289 51 N C -3.024 172.409 175.510 -0.128 0.000 1.073 51 N CA -1.736 51.294 53.050 -0.033 0.000 0.885 51 N CB 1.784 40.319 38.487 0.081 0.000 1.421 51 N HN 0.226 nan 8.380 nan 0.000 0.503 52 P HA 0.387 nan 4.420 nan 0.000 0.290 52 P C -0.980 176.631 177.300 0.518 0.000 1.275 52 P CA -0.542 62.762 63.100 0.340 0.000 0.841 52 P CB 1.358 33.178 31.700 0.200 0.000 1.042 53 W N 1.880 123.303 121.300 0.206 0.000 3.097 53 W HA 0.281 4.942 4.660 0.001 0.000 0.335 53 W C -1.298 175.250 176.519 0.048 0.000 1.114 53 W CA -0.682 56.770 57.345 0.178 0.000 1.231 53 W CB 2.591 32.191 29.460 0.234 0.000 1.388 53 W HN 0.273 nan 8.180 nan 0.000 0.485 54 S N 3.543 118.965 115.700 -0.462 0.000 2.400 54 S HA 0.038 4.508 4.470 0.000 0.000 0.295 54 S C 0.948 175.381 174.600 -0.278 0.000 1.113 54 S CA 0.048 58.061 58.200 -0.311 0.000 1.064 54 S CB 0.832 63.833 63.200 -0.331 0.000 0.990 54 S HN 0.668 nan 8.310 nan 0.000 0.502 55 E N 4.163 124.348 120.200 -0.026 0.000 2.110 55 E HA -0.162 4.188 4.350 0.000 0.000 0.193 55 E C 2.054 178.641 176.600 -0.023 0.000 0.988 55 E CA 0.795 57.219 56.400 0.041 0.000 0.804 55 E CB 0.049 29.819 29.700 0.116 0.000 0.745 55 E HN 0.728 nan 8.360 nan 0.000 0.458 56 R N 0.249 120.720 120.500 -0.047 0.000 2.092 56 R HA -0.134 4.206 4.340 0.000 0.000 0.231 56 R C 1.472 177.726 176.300 -0.076 0.000 1.119 56 R CA 1.830 57.903 56.100 -0.046 0.000 0.970 56 R CB 0.108 30.380 30.300 -0.047 0.000 0.864 56 R HN 0.150 nan 8.270 nan 0.000 0.440 57 D N -1.176 119.139 120.400 -0.141 0.000 2.213 57 D HA -0.075 4.565 4.640 0.000 0.000 0.205 57 D C 1.690 177.894 176.300 -0.160 0.000 0.961 57 D CA 1.764 55.670 54.000 -0.158 0.000 0.853 57 D CB 0.180 40.849 40.800 -0.217 0.000 0.967 57 D HN 0.414 nan 8.370 nan 0.000 0.496 58 T N -3.807 110.610 114.554 -0.229 0.000 3.015 58 T HA 0.343 4.693 4.350 0.000 0.000 0.250 58 T C 1.698 176.380 174.700 -0.029 0.000 1.057 58 T CA 0.776 62.748 62.100 -0.213 0.000 1.066 58 T CB 0.831 69.379 68.868 -0.534 0.000 0.959 58 T HN 0.156 nan 8.240 nan 0.000 0.488 59 G N 1.297 110.100 108.800 0.005 0.000 2.157 59 G HA2 -0.166 3.795 3.960 0.000 0.000 0.248 59 G HA3 -0.166 3.795 3.960 0.000 0.000 0.248 59 G C -0.058 175.017 174.900 0.293 0.000 0.979 59 G CA 0.440 45.630 45.100 0.151 0.000 0.650 59 G HN 1.159 nan 8.290 nan 0.000 0.529 60 Y N -2.438 118.009 120.300 0.244 0.000 2.656 60 Y HA 0.824 5.375 4.550 0.000 0.000 0.334 60 Y C -0.405 175.737 175.900 0.404 0.000 1.179 60 Y CA -2.046 56.218 58.100 0.273 0.000 1.050 60 Y CB 0.739 39.326 38.460 0.211 0.000 1.308 60 Y HN 0.093 nan 8.280 nan 0.000 0.456 61 R N 1.764 122.548 120.500 0.472 0.000 2.474 61 R HA 0.557 4.897 4.340 0.000 0.000 0.295 61 R C -1.588 174.893 176.300 0.303 0.000 0.980 61 R CA -1.093 55.227 56.100 0.366 0.000 0.934 61 R CB 2.317 32.795 30.300 0.297 0.000 1.101 61 R HN 0.817 nan 8.270 nan 0.000 0.469 62 L N 3.135 124.276 121.223 -0.136 0.000 2.282 62 L HA 0.362 4.702 4.340 0.000 0.000 0.288 62 L C -1.039 175.868 176.870 0.062 0.000 1.033 62 L CA -0.498 54.227 54.840 -0.191 0.000 0.807 62 L CB 0.980 42.431 42.059 -1.013 0.000 1.209 62 L HN 0.612 nan 8.230 nan 0.000 0.423 63 W N 7.508 128.854 121.300 0.076 0.000 2.365 63 W HA 0.621 5.281 4.660 0.000 0.000 0.316 63 W C -0.847 175.689 176.519 0.028 0.000 1.164 63 W CA -0.718 56.684 57.345 0.094 0.000 1.204 63 W CB 1.077 30.642 29.460 0.176 0.000 1.213 63 W HN 0.631 nan 8.180 nan 0.000 0.539 64 M N 5.639 124.634 119.600 -1.007 0.000 2.484 64 M HA 0.391 4.871 4.480 0.000 0.000 0.289 64 M C -1.419 174.104 176.300 -1.296 0.000 1.206 64 M CA -0.486 54.207 55.300 -1.012 0.000 0.892 64 M CB 2.209 34.545 32.600 -0.441 0.000 1.712 64 M HN 0.345 nan 8.290 nan 0.000 0.462 65 S N 2.614 117.714 115.700 -0.999 0.000 2.552 65 S HA 0.454 4.924 4.470 0.000 0.000 0.314 65 S C -1.471 172.972 174.600 -0.262 0.000 1.099 65 S CA -0.523 57.401 58.200 -0.460 0.000 1.070 65 S CB 1.104 64.208 63.200 -0.160 0.000 0.998 65 S HN 0.798 nan 8.310 nan 0.000 0.474 66 E N 4.020 124.182 120.200 -0.063 0.000 2.176 66 E HA 0.550 4.900 4.350 0.000 0.000 0.267 66 E C -1.501 175.173 176.600 0.123 0.000 0.893 66 E CA -0.764 55.644 56.400 0.012 0.000 0.761 66 E CB 1.529 31.281 29.700 0.087 0.000 1.133 66 E HN 0.462 nan 8.360 nan 0.000 0.409 67 V N 4.020 124.039 119.914 0.176 0.000 2.311 67 V HA 0.483 4.603 4.120 0.000 0.000 0.275 67 V C 0.365 176.354 176.094 -0.175 0.000 1.022 67 V CA -0.479 61.881 62.300 0.100 0.000 0.830 67 V CB 1.338 33.281 31.823 0.201 0.000 1.012 67 V HN 0.751 nan 8.190 nan 0.000 0.452 68 G N 3.323 111.860 108.800 -0.439 0.000 2.468 68 G HA2 0.298 4.259 3.960 0.000 0.000 0.320 68 G HA3 0.298 4.259 3.960 0.000 0.000 0.320 68 G C -0.355 174.141 174.900 -0.673 0.000 1.137 68 G CA -0.421 43.936 45.100 -1.238 0.000 0.984 68 G HN 0.514 nan 8.290 nan 0.000 0.462 69 N N 2.160 120.613 118.700 -0.411 0.000 2.462 69 N HA 0.366 5.106 4.740 0.000 0.000 0.242 69 N C 0.988 176.557 175.510 0.098 0.000 1.010 69 N CA -0.262 52.711 53.050 -0.129 0.000 0.939 69 N CB 1.755 40.176 38.487 -0.111 0.000 1.127 69 N HN 0.354 nan 8.380 nan 0.000 0.509 70 A N 3.290 126.198 122.820 0.147 0.000 2.072 70 A HA 0.154 4.475 4.320 0.000 0.000 0.216 70 A C 1.919 179.544 177.584 0.069 0.000 1.156 70 A CA 1.143 53.282 52.037 0.170 0.000 0.701 70 A CB -0.242 18.838 19.000 0.133 0.000 0.816 70 A HN 0.668 nan 8.150 nan 0.000 0.458 71 A N 0.581 123.416 122.820 0.026 0.000 1.873 71 A HA -0.079 4.241 4.320 0.000 0.000 0.215 71 A C 2.488 180.077 177.584 0.008 0.000 1.186 71 A CA 2.205 54.245 52.037 0.004 0.000 0.616 71 A CB -0.856 18.131 19.000 -0.022 0.000 0.823 71 A HN 0.930 nan 8.150 nan 0.000 0.442 72 S N -1.866 113.838 115.700 0.007 0.000 2.470 72 S HA 0.340 4.810 4.470 0.000 0.000 0.225 72 S C 1.466 176.090 174.600 0.038 0.000 1.006 72 S CA 1.150 59.357 58.200 0.012 0.000 0.934 72 S CB -0.422 62.775 63.200 -0.004 0.000 0.778 72 S HN 2.010 nan 8.310 nan 0.000 0.517 73 G N 1.572 110.416 108.800 0.074 0.000 2.160 73 G HA2 -0.204 3.757 3.960 0.000 0.000 0.244 73 G HA3 -0.204 3.757 3.960 0.000 0.000 0.244 73 G C -0.077 174.908 174.900 0.142 0.000 1.022 73 G CA -0.016 45.152 45.100 0.113 0.000 0.741 73 G HN 0.545 nan 8.290 nan 0.000 0.508 74 R N -0.647 119.925 120.500 0.119 0.000 2.750 74 R HA 0.761 5.102 4.340 0.000 0.000 0.281 74 R C -0.692 175.615 176.300 0.012 0.000 0.972 74 R CA -0.397 55.756 56.100 0.088 0.000 0.912 74 R CB 1.941 32.269 30.300 0.048 0.000 1.187 74 R HN 0.193 nan 8.270 nan 0.000 0.464 75 T N 0.517 115.083 114.554 0.020 0.000 2.908 75 T HA 0.579 4.930 4.350 0.000 0.000 0.290 75 T C -1.762 172.990 174.700 0.085 0.000 1.034 75 T CA -0.540 61.507 62.100 -0.089 0.000 1.010 75 T CB 1.165 69.943 68.868 -0.149 0.000 1.068 75 T HN 0.544 nan 8.240 nan 0.000 0.481 76 W N 3.537 124.767 121.300 -0.118 0.000 2.883 76 W HA 0.693 5.353 4.660 0.001 0.000 0.335 76 W C -1.545 174.939 176.519 -0.058 0.000 1.083 76 W CA -0.721 56.585 57.345 -0.065 0.000 1.233 76 W CB 1.138 30.561 29.460 -0.061 0.000 1.412 76 W HN 0.558 nan 8.180 nan 0.000 0.490 77 K N 4.638 124.601 120.400 -0.729 0.000 2.507 77 K HA 0.221 4.541 4.320 0.000 0.000 0.252 77 K C -0.846 175.097 176.600 -1.096 0.000 0.943 77 K CA -0.939 54.889 56.287 -0.765 0.000 0.808 77 K CB 2.396 34.670 32.500 -0.377 0.000 1.142 77 K HN 0.489 nan 8.250 nan 0.000 0.426 78 Q N 2.908 122.010 119.800 -1.163 0.000 2.243 78 Q HA 0.253 4.593 4.340 0.000 0.000 0.252 78 Q C -1.187 174.620 176.000 -0.321 0.000 0.909 78 Q CA -0.251 55.154 55.803 -0.665 0.000 0.922 78 Q CB 0.946 29.464 28.738 -0.367 0.000 1.215 78 Q HN 0.409 nan 8.270 nan 0.000 0.427 79 K N 2.168 122.490 120.400 -0.130 0.000 2.482 79 K HA 0.536 4.856 4.320 0.000 0.000 0.251 79 K C -1.595 175.046 176.600 0.069 0.000 0.936 79 K CA -0.657 55.594 56.287 -0.059 0.000 0.791 79 K CB 2.370 34.776 32.500 -0.157 0.000 1.213 79 K HN 0.315 nan 8.250 nan 0.000 0.428 80 V N 1.673 121.708 119.914 0.203 0.000 2.588 80 V HA 0.657 4.777 4.120 0.000 0.000 0.304 80 V C -0.679 175.408 176.094 -0.013 0.000 1.042 80 V CA -0.966 61.377 62.300 0.071 0.000 0.877 80 V CB 1.716 33.616 31.823 0.128 0.000 0.996 80 V HN 0.905 nan 8.190 nan 0.000 0.425 81 A N 3.862 126.532 122.820 -0.250 0.000 2.305 81 A HA 0.822 5.142 4.320 0.000 0.000 0.322 81 A C -1.371 176.023 177.584 -0.317 0.000 1.187 81 A CA -0.351 51.525 52.037 -0.269 0.000 0.825 81 A CB 0.542 19.104 19.000 -0.730 0.000 1.164 81 A HN 0.772 nan 8.150 nan 0.000 0.498 82 Y N 1.623 122.001 120.300 0.129 0.000 2.575 82 Y HA 0.492 5.042 4.550 0.000 0.000 0.326 82 Y C 1.004 177.021 175.900 0.195 0.000 0.979 82 Y CA -0.042 58.135 58.100 0.129 0.000 1.286 82 Y CB 1.758 40.292 38.460 0.123 0.000 1.093 82 Y HN 0.850 nan 8.280 nan 0.000 0.501 83 G N 2.735 111.665 108.800 0.216 0.000 2.491 83 G HA2 0.627 4.587 3.960 0.000 0.000 0.327 83 G HA3 0.627 4.587 3.960 0.000 0.000 0.327 83 G C -0.456 174.542 174.900 0.163 0.000 1.189 83 G CA -0.813 44.418 45.100 0.217 0.000 0.956 83 G HN 0.443 nan 8.290 nan 0.000 0.491 92 Q N 0.883 120.710 119.800 0.045 0.000 2.331 92 Q HA 0.491 4.831 4.340 0.000 0.000 0.272 92 Q C -1.526 174.517 176.000 0.072 0.000 1.062 92 Q CA -0.767 55.067 55.803 0.051 0.000 0.806 92 Q CB 2.976 31.739 28.738 0.041 0.000 1.312 92 Q HN 0.176 nan 8.270 nan 0.000 0.431 93 L N 1.543 122.819 121.223 0.089 0.000 2.292 93 L HA 0.342 4.682 4.340 0.000 0.000 0.284 93 L C -0.575 176.371 176.870 0.128 0.000 1.065 93 L CA -0.088 54.836 54.840 0.139 0.000 0.806 93 L CB 1.114 43.283 42.059 0.185 0.000 1.175 93 L HN 0.670 nan 8.230 nan 0.000 0.431 94 C N 3.916 123.281 119.300 0.109 0.000 2.291 94 C HA 0.336 4.797 4.460 0.000 0.000 0.322 94 C C 0.217 175.156 174.990 -0.084 0.000 1.205 94 C CA -1.093 57.941 59.018 0.026 0.000 1.495 94 C CB 0.344 28.092 27.740 0.014 0.000 2.127 94 C HN 0.733 nan 8.230 nan 0.000 0.452 95 E N 4.309 124.404 120.200 -0.174 0.000 2.360 95 E HA 0.250 4.600 4.350 0.000 0.000 0.269 95 E C -0.435 175.981 176.600 -0.308 0.000 1.022 95 E CA 0.125 56.244 56.400 -0.469 0.000 0.887 95 E CB 0.745 30.186 29.700 -0.431 0.000 0.990 95 E HN 0.825 nan 8.360 nan 0.000 0.426 96 R N 4.983 125.267 120.500 -0.361 0.000 2.512 96 R HA 0.359 4.699 4.340 0.000 0.000 0.291 96 R C -2.701 173.456 176.300 -0.239 0.000 1.097 96 R CA -1.594 54.362 56.100 -0.240 0.000 0.940 96 R CB 1.876 32.050 30.300 -0.210 0.000 1.198 96 R HN 0.378 nan 8.270 nan 0.000 0.429 97 P HA 0.114 nan 4.420 nan 0.000 0.275 97 P C -0.847 176.381 177.300 -0.121 0.000 1.228 97 P CA -0.489 62.540 63.100 -0.119 0.000 0.786 97 P CB 0.945 32.603 31.700 -0.070 0.000 0.927 98 L N 2.140 123.297 121.223 -0.111 0.000 2.376 98 L HA 0.391 4.732 4.340 0.000 0.000 0.267 98 L C 0.736 177.562 176.870 -0.074 0.000 1.035 98 L CA -0.469 54.305 54.840 -0.110 0.000 0.800 98 L CB -0.297 41.681 42.059 -0.135 0.000 1.290 98 L HN 0.296 nan 8.230 nan 0.000 0.462 99 D N 0.380 120.743 120.400 -0.061 0.000 2.423 99 D HA 0.045 4.685 4.640 0.000 0.000 0.238 99 D C -0.498 175.756 176.300 -0.076 0.000 1.142 99 D CA -0.073 53.901 54.000 -0.043 0.000 0.884 99 D CB 0.362 41.147 40.800 -0.027 0.000 1.199 99 D HN 0.312 nan 8.370 nan 0.000 0.438 100 D N 1.121 121.481 120.400 -0.066 0.000 2.449 100 D HA 0.036 4.676 4.640 0.000 0.000 0.236 100 D C 0.282 176.501 176.300 -0.134 0.000 1.149 100 D CA 0.544 54.447 54.000 -0.162 0.000 0.878 100 D CB 0.595 41.382 40.800 -0.022 0.000 1.198 100 D HN 0.261 nan 8.370 nan 0.000 0.446 101 E N 0.096 120.161 120.200 -0.225 0.000 2.210 101 E HA 0.403 4.753 4.350 0.000 0.000 0.266 101 E C -0.902 175.648 176.600 -0.083 0.000 0.883 101 E CA -0.683 55.647 56.400 -0.117 0.000 0.761 101 E CB 1.258 30.895 29.700 -0.106 0.000 1.156 101 E HN 0.504 nan 8.360 nan 0.000 0.412 102 T N 0.245 114.808 114.554 0.015 0.000 2.924 102 T HA 0.928 5.278 4.350 0.000 0.000 0.291 102 T C 0.189 174.924 174.700 0.058 0.000 1.045 102 T CA -0.420 61.721 62.100 0.069 0.000 1.015 102 T CB 1.996 70.933 68.868 0.115 0.000 1.103 102 T HN 0.594 nan 8.240 nan 0.000 0.496 103 G N 0.578 109.423 108.800 0.075 0.000 2.322 103 G HA2 0.541 4.501 3.960 0.000 0.000 0.295 103 G HA3 0.541 4.501 3.960 0.000 0.000 0.295 103 G C -3.462 171.503 174.900 0.108 0.000 1.369 103 G CA -1.043 44.105 45.100 0.080 0.000 0.821 103 G HN 0.707 nan 8.290 nan 0.000 0.536 104 P HA 0.477 nan 4.420 nan 0.000 0.268 104 P C -1.121 176.308 177.300 0.216 0.000 1.208 104 P CA 0.173 63.347 63.100 0.124 0.000 0.777 104 P CB 0.400 32.147 31.700 0.078 0.000 0.875 105 F N 1.213 121.161 119.950 -0.004 0.000 2.689 105 F HA 0.529 5.057 4.527 0.000 0.000 0.332 105 F C 0.405 176.181 175.800 -0.041 0.000 1.209 105 F CA -0.559 57.422 58.000 -0.031 0.000 1.028 105 F CB 0.969 39.940 39.000 -0.049 0.000 1.291 105 F HN 0.330 nan 8.300 nan 0.000 0.500 106 A N 4.214 126.778 122.820 -0.427 0.000 1.850 106 A HA 0.234 4.554 4.320 0.000 0.000 0.212 106 A C 0.221 177.583 177.584 -0.370 0.000 1.208 106 A CA 1.081 52.945 52.037 -0.288 0.000 0.609 106 A CB -0.156 18.716 19.000 -0.213 0.000 0.860 106 A HN 0.694 nan 8.150 nan 0.000 0.448 107 E N -0.903 118.897 120.200 -0.667 0.000 2.390 107 E HA 0.512 4.862 4.350 0.000 0.000 0.277 107 E C -1.516 174.733 176.600 -0.585 0.000 0.939 107 E CA -1.214 54.923 56.400 -0.439 0.000 0.769 107 E CB 0.692 30.270 29.700 -0.203 0.000 1.251 107 E HN -0.037 nan 8.360 nan 0.000 0.450 108 L N 1.502 122.681 121.223 -0.074 0.000 2.554 108 L HA -0.066 4.275 4.340 0.000 0.000 0.293 108 L C 1.106 178.038 176.870 0.104 0.000 1.252 108 L CA 0.621 55.552 54.840 0.151 0.000 0.862 108 L CB -0.764 41.517 42.059 0.370 0.000 1.113 108 L HN 0.695 nan 8.230 nan 0.000 0.510 109 F N 1.806 122.047 119.950 0.485 0.000 2.216 109 F HA -0.102 4.425 4.527 0.000 0.000 0.300 109 F C 1.102 177.075 175.800 0.288 0.000 1.085 109 F CA 0.698 58.922 58.000 0.373 0.000 1.326 109 F CB -0.156 39.106 39.000 0.436 0.000 1.027 109 F HN 0.141 nan 8.300 nan 0.000 0.497 110 L N 1.143 122.647 121.223 0.470 0.000 2.462 110 L HA 0.444 4.785 4.340 0.000 0.000 0.255 110 L C -2.568 174.439 176.870 0.228 0.000 1.076 110 L CA -2.781 52.179 54.840 0.200 0.000 0.920 110 L CB 0.520 42.550 42.059 -0.049 0.000 1.214 110 L HN -0.258 nan 8.230 nan 0.000 0.472 111 P HA 0.212 nan 4.420 nan 0.000 0.271 111 P C 0.717 177.889 177.300 -0.215 0.000 1.218 111 P CA -0.199 62.931 63.100 0.049 0.000 0.780 111 P CB 0.887 32.571 31.700 -0.028 0.000 0.901 112 R N 2.529 122.664 120.500 -0.608 0.000 2.091 112 R HA -0.158 4.182 4.340 0.000 0.000 0.238 112 R C 0.725 176.744 176.300 -0.468 0.000 1.136 112 R CA 1.973 57.499 56.100 -0.957 0.000 0.959 112 R CB -0.342 29.192 30.300 -1.278 0.000 0.856 112 R HN 0.549 nan 8.270 nan 0.000 0.437 113 D N 0.290 120.487 120.400 -0.339 0.000 2.370 113 D HA -0.064 4.576 4.640 0.000 0.000 0.230 113 D C 1.416 177.556 176.300 -0.267 0.000 1.143 113 D CA -0.044 53.794 54.000 -0.270 0.000 0.834 113 D CB 0.231 40.906 40.800 -0.207 0.000 0.944 113 D HN 0.094 nan 8.370 nan 0.000 0.504 114 V N 0.160 119.904 119.914 -0.284 0.000 2.324 114 V HA -0.286 3.834 4.120 0.000 0.000 0.250 114 V C 1.967 177.786 176.094 -0.459 0.000 1.060 114 V CA 1.483 63.579 62.300 -0.341 0.000 1.042 114 V CB -0.299 31.329 31.823 -0.326 0.000 0.650 114 V HN 0.184 nan 8.190 nan 0.000 0.450 115 L N -0.002 120.968 121.223 -0.421 0.000 2.083 115 L HA -0.111 4.230 4.340 0.000 0.000 0.209 115 L C 2.627 179.325 176.870 -0.286 0.000 1.083 115 L CA 1.987 56.600 54.840 -0.380 0.000 0.752 115 L CB -1.201 40.613 42.059 -0.408 0.000 0.899 115 L HN 0.335 nan 8.230 nan 0.000 0.433 116 R N -1.286 119.050 120.500 -0.273 0.000 2.062 116 R HA -0.064 4.276 4.340 0.000 0.000 0.231 116 R C 2.313 178.520 176.300 -0.156 0.000 1.136 116 R CA 0.723 56.705 56.100 -0.196 0.000 0.948 116 R CB -0.298 29.889 30.300 -0.187 0.000 0.845 116 R HN 0.163 nan 8.270 nan 0.000 0.430 117 R N 0.533 120.929 120.500 -0.173 0.000 2.105 117 R HA -0.086 4.254 4.340 0.000 0.000 0.239 117 R C 1.738 177.965 176.300 -0.121 0.000 1.135 117 R CA 1.105 57.124 56.100 -0.136 0.000 0.967 117 R CB -0.536 29.681 30.300 -0.138 0.000 0.861 117 R HN 0.155 nan 8.270 nan 0.000 0.442 118 L N -0.314 120.803 121.223 -0.177 0.000 2.611 118 L HA 0.254 4.594 4.340 0.000 0.000 0.229 118 L C 0.675 177.526 176.870 -0.032 0.000 1.137 118 L CA 0.642 55.408 54.840 -0.124 0.000 0.901 118 L CB -0.493 41.417 42.059 -0.249 0.000 1.098 118 L HN 0.464 nan 8.230 nan 0.000 0.456 119 G N 0.170 108.946 108.800 -0.040 0.000 2.272 119 G HA2 -0.222 3.738 3.960 0.000 0.000 0.280 119 G HA3 -0.222 3.738 3.960 0.000 0.000 0.280 119 G C 0.620 175.579 174.900 0.099 0.000 1.067 119 G CA 0.238 45.352 45.100 0.023 0.000 0.902 119 G HN 0.678 nan 8.290 nan 0.000 0.500 120 A N -0.476 122.416 122.820 0.120 0.000 2.483 120 A HA 0.668 4.989 4.320 0.000 0.000 0.238 120 A C 0.853 178.682 177.584 0.407 0.000 1.070 120 A CA 0.844 53.059 52.037 0.297 0.000 0.770 120 A CB 0.253 19.463 19.000 0.350 0.000 1.008 120 A HN 1.165 nan 8.150 nan 0.000 0.497 121 R N 1.122 121.828 120.500 0.343 0.000 2.664 121 R HA 0.469 4.809 4.340 0.000 0.000 0.286 121 R C -0.175 176.073 176.300 -0.086 0.000 0.967 121 R CA -0.663 55.564 56.100 0.211 0.000 0.933 121 R CB 0.720 31.064 30.300 0.073 0.000 1.146 121 R HN 0.781 nan 8.270 nan 0.000 0.468 122 H N 3.357 122.040 119.070 -0.646 0.000 2.819 122 H HA 0.124 4.680 4.556 0.000 0.000 0.303 122 H C 0.435 175.438 175.328 -0.542 0.000 1.058 122 H CA -0.094 55.259 56.048 -1.159 0.000 1.471 122 H CB 0.900 29.975 29.762 -1.144 0.000 1.480 122 H HN 0.806 nan 8.280 nan 0.000 0.517 123 I N 2.166 122.259 120.570 -0.795 0.000 3.904 123 I HA 0.387 4.557 4.170 0.000 0.000 0.333 123 I C 0.823 176.600 176.117 -0.567 0.000 1.361 123 I CA 0.167 61.159 61.300 -0.512 0.000 1.116 123 I CB 0.354 38.164 38.000 -0.317 0.000 1.028 123 I HN 0.772 nan 8.210 nan 0.000 0.398 124 G N 1.566 109.723 108.800 -1.072 0.000 2.526 124 G HA2 -0.106 3.854 3.960 0.000 0.000 0.250 124 G HA3 -0.106 3.854 3.960 0.000 0.000 0.250 124 G C -0.764 173.896 174.900 -0.400 0.000 1.289 124 G CA -0.866 43.845 45.100 -0.649 0.000 0.947 124 G HN 0.394 nan 8.290 nan 0.000 0.517 125 R N -0.208 120.223 120.500 -0.114 0.000 2.664 125 R HA 0.788 5.129 4.340 0.000 0.000 0.286 125 R C 0.222 176.529 176.300 0.012 0.000 0.967 125 R CA -0.813 55.292 56.100 0.007 0.000 0.933 125 R CB 2.016 32.347 30.300 0.053 0.000 1.146 125 R HN 0.682 nan 8.270 nan 0.000 0.468 126 R N 1.551 122.071 120.500 0.033 0.000 2.668 126 R HA 0.302 4.642 4.340 0.000 0.000 0.272 126 R C -1.334 174.938 176.300 -0.046 0.000 1.019 126 R CA -0.665 55.418 56.100 -0.028 0.000 0.894 126 R CB 2.095 32.343 30.300 -0.088 0.000 1.228 126 R HN 0.343 nan 8.270 nan 0.000 0.460 127 V N 3.956 123.833 119.914 -0.062 0.000 2.455 127 V HA 0.258 4.379 4.120 0.000 0.000 0.273 127 V C -0.233 175.799 176.094 -0.103 0.000 1.045 127 V CA -0.213 62.053 62.300 -0.056 0.000 0.976 127 V CB 1.259 33.059 31.823 -0.038 0.000 0.993 127 V HN 0.392 nan 8.190 nan 0.000 0.475 128 V N 6.297 126.158 119.914 -0.089 0.000 2.483 128 V HA 0.395 4.516 4.120 0.000 0.000 0.297 128 V C 0.066 176.136 176.094 -0.039 0.000 1.027 128 V CA -0.814 61.422 62.300 -0.106 0.000 0.855 128 V CB 1.605 33.330 31.823 -0.164 0.000 0.995 128 V HN 0.665 nan 8.190 nan 0.000 0.424 129 L N 4.934 126.137 121.223 -0.033 0.000 3.597 129 L HA -0.200 4.140 4.340 0.000 0.000 0.440 129 L C 1.517 178.384 176.870 -0.005 0.000 1.277 129 L CA 1.510 56.343 54.840 -0.011 0.000 0.852 129 L CB -1.864 40.201 42.059 0.011 0.000 1.708 129 L HN 1.390 nan 8.230 nan 0.000 0.885 130 G N -0.872 107.920 108.800 -0.013 0.000 2.166 130 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 130 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 130 G C 0.580 175.481 174.900 0.001 0.000 0.986 130 G CA 0.782 45.877 45.100 -0.007 0.000 0.683 130 G HN 0.397 nan 8.290 nan 0.000 0.527 131 R N 0.093 120.595 120.500 0.003 0.000 2.637 131 R HA 0.490 4.831 4.340 0.000 0.000 0.291 131 R C -0.027 176.282 176.300 0.016 0.000 0.963 131 R CA -1.245 54.864 56.100 0.015 0.000 0.901 131 R CB 1.289 31.605 30.300 0.026 0.000 1.160 131 R HN 0.362 nan 8.270 nan 0.000 0.457 132 E N 1.460 121.674 120.200 0.024 0.000 2.493 132 E HA 0.225 4.575 4.350 0.000 0.000 0.255 132 E C -1.003 175.635 176.600 0.064 0.000 0.999 132 E CA 0.188 56.610 56.400 0.037 0.000 0.934 132 E CB 0.486 30.209 29.700 0.038 0.000 0.940 132 E HN 0.596 nan 8.360 nan 0.000 0.473 133 A N 4.831 127.702 122.820 0.084 0.000 2.374 133 A HA 0.449 4.770 4.320 0.000 0.000 0.317 133 A C -1.011 176.700 177.584 0.211 0.000 1.094 133 A CA -0.942 51.188 52.037 0.155 0.000 0.765 133 A CB 1.176 20.282 19.000 0.176 0.000 1.268 133 A HN 0.643 nan 8.150 nan 0.000 0.438 134 D N 1.191 121.745 120.400 0.258 0.000 2.225 134 D HA 0.474 5.114 4.640 0.000 0.000 0.248 134 D C 0.274 176.670 176.300 0.161 0.000 1.096 134 D CA 0.462 54.620 54.000 0.263 0.000 0.863 134 D CB 1.789 42.838 40.800 0.415 0.000 1.156 134 D HN 0.673 nan 8.370 nan 0.000 0.450 135 G N 1.515 110.225 108.800 -0.150 0.000 2.332 135 G HA2 0.393 4.353 3.960 0.000 0.000 0.310 135 G HA3 0.393 4.353 3.960 0.000 0.000 0.310 135 G C -1.174 173.355 174.900 -0.618 0.000 1.123 135 G CA -0.659 44.148 45.100 -0.489 0.000 0.873 135 G HN 0.380 nan 8.290 nan 0.000 0.460 136 W N 1.642 122.792 121.300 -0.250 0.000 2.554 136 W HA 0.534 5.194 4.660 0.000 0.000 0.324 136 W C 0.382 176.853 176.519 -0.081 0.000 1.018 136 W CA -0.909 56.389 57.345 -0.079 0.000 1.243 136 W CB 1.813 31.273 29.460 -0.000 0.000 1.345 136 W HN 0.432 nan 8.180 nan 0.000 0.441 137 R N 3.656 124.219 120.500 0.104 0.000 2.532 137 R HA 0.646 4.986 4.340 0.000 0.000 0.295 137 R C -1.178 175.224 176.300 0.169 0.000 0.968 137 R CA -0.531 55.580 56.100 0.018 0.000 0.916 137 R CB 1.237 31.487 30.300 -0.084 0.000 1.124 137 R HN 0.564 nan 8.270 nan 0.000 0.463 138 Y N -0.097 120.216 120.300 0.023 0.000 2.638 138 Y HA 0.416 4.966 4.550 0.000 0.000 0.335 138 Y C -1.557 174.351 175.900 0.013 0.000 1.155 138 Y CA -1.321 56.795 58.100 0.027 0.000 1.046 138 Y CB 1.323 39.803 38.460 0.032 0.000 1.303 138 Y HN 0.445 nan 8.280 nan 0.000 0.460 139 Q N 1.618 121.537 119.800 0.198 0.000 2.293 139 Q HA 0.493 4.833 4.340 0.000 0.000 0.261 139 Q C -1.209 174.920 176.000 0.215 0.000 0.960 139 Q CA -0.639 55.226 55.803 0.102 0.000 0.882 139 Q CB 1.317 30.097 28.738 0.071 0.000 1.275 139 Q HN 0.714 nan 8.270 nan 0.000 0.445 140 R N 4.518 125.102 120.500 0.140 0.000 2.298 140 R HA 0.294 4.634 4.340 0.000 0.000 0.310 140 R C -2.172 174.183 176.300 0.093 0.000 1.068 140 R CA -1.723 54.472 56.100 0.159 0.000 0.957 140 R CB 0.290 30.669 30.300 0.131 0.000 1.003 140 R HN 0.470 nan 8.270 nan 0.000 0.454 141 P HA -0.051 nan 4.420 nan 0.000 0.257 141 P C 0.493 177.819 177.300 0.043 0.000 1.189 141 P CA 0.922 64.052 63.100 0.051 0.000 0.780 141 P CB 0.478 32.201 31.700 0.038 0.000 0.772 142 G N 3.087 111.908 108.800 0.036 0.000 2.203 142 G HA2 -0.302 3.659 3.960 0.000 0.000 0.263 142 G HA3 -0.302 3.659 3.960 0.000 0.000 0.263 142 G C 0.993 175.913 174.900 0.033 0.000 1.012 142 G CA 0.230 45.348 45.100 0.030 0.000 0.749 142 G HN 0.521 nan 8.290 nan 0.000 0.512 143 K N -0.956 119.467 120.400 0.039 0.000 2.511 143 K HA 0.436 4.757 4.320 0.000 0.000 0.206 143 K C 1.150 177.768 176.600 0.030 0.000 1.333 143 K CA 0.995 57.306 56.287 0.041 0.000 0.957 143 K CB 1.355 33.888 32.500 0.055 0.000 1.172 143 K HN 1.546 nan 8.250 nan 0.000 0.547 144 G N 2.246 111.058 108.800 0.020 0.000 2.408 144 G HA2 -0.089 3.871 3.960 0.000 0.000 0.682 144 G HA3 -0.089 3.871 3.960 0.000 0.000 0.682 144 G C -3.246 171.632 174.900 -0.036 0.000 1.303 144 G CA -1.034 44.066 45.100 -0.001 0.000 0.966 144 G HN -0.175 nan 8.290 nan 0.000 0.560 145 P HA 0.607 nan 4.420 nan 0.000 0.281 145 P C -0.560 176.601 177.300 -0.232 0.000 1.249 145 P CA -0.225 62.792 63.100 -0.139 0.000 0.810 145 P CB 1.754 33.393 31.700 -0.102 0.000 1.008 146 S N -0.003 115.420 115.700 -0.461 0.000 2.569 146 S HA 0.701 5.171 4.470 0.000 0.000 0.280 146 S C -0.851 173.410 174.600 -0.565 0.000 1.111 146 S CA -0.423 57.441 58.200 -0.560 0.000 0.887 146 S CB 1.643 64.337 63.200 -0.843 0.000 1.095 146 S HN 0.412 nan 8.310 nan 0.000 0.476 147 T N 2.189 116.545 114.554 -0.330 0.000 2.886 147 T HA 0.597 4.947 4.350 0.000 0.000 0.292 147 T C -1.531 173.065 174.700 -0.173 0.000 1.012 147 T CA -0.453 61.486 62.100 -0.268 0.000 0.982 147 T CB 1.434 70.134 68.868 -0.281 0.000 1.018 147 T HN 0.338 nan 8.240 nan 0.000 0.451 148 L N 3.417 124.569 121.223 -0.117 0.000 2.349 148 L HA 0.591 4.931 4.340 0.000 0.000 0.278 148 L C -1.773 175.034 176.870 -0.105 0.000 0.996 148 L CA -0.774 54.065 54.840 -0.000 0.000 0.825 148 L CB 0.781 42.927 42.059 0.146 0.000 1.243 148 L HN 0.625 nan 8.230 nan 0.000 0.412 149 Y N 5.610 125.984 120.300 0.124 0.000 2.335 149 Y HA 0.593 5.143 4.550 0.000 0.000 0.339 149 Y C -0.308 175.652 175.900 0.100 0.000 0.987 149 Y CA -0.344 57.825 58.100 0.114 0.000 1.140 149 Y CB 1.196 39.692 38.460 0.060 0.000 1.173 149 Y HN 0.405 nan 8.280 nan 0.000 0.486 150 L N 3.228 124.601 121.223 0.250 0.000 2.346 150 L HA 0.339 4.679 4.340 0.000 0.000 0.274 150 L C -0.017 176.931 176.870 0.130 0.000 1.007 150 L CA -1.080 53.837 54.840 0.129 0.000 0.818 150 L CB 1.438 43.551 42.059 0.090 0.000 1.284 150 L HN 0.578 nan 8.230 nan 0.000 0.424 151 D N 1.605 122.042 120.400 0.060 0.000 2.533 151 D HA -0.009 4.631 4.640 0.000 0.000 0.236 151 D C 0.735 177.077 176.300 0.069 0.000 1.137 151 D CA 0.341 54.375 54.000 0.058 0.000 0.867 151 D CB 1.753 42.567 40.800 0.024 0.000 1.170 151 D HN 0.712 nan 8.370 nan 0.000 0.474 152 A N 3.986 126.854 122.820 0.081 0.000 1.969 152 A HA 0.012 4.332 4.320 0.000 0.000 0.218 152 A C 1.944 179.561 177.584 0.055 0.000 1.169 152 A CA 1.671 53.760 52.037 0.086 0.000 0.635 152 A CB -0.145 18.906 19.000 0.085 0.000 0.810 152 A HN 0.648 nan 8.150 nan 0.000 0.445 153 A N -0.333 122.512 122.820 0.041 0.000 1.871 153 A HA 0.095 4.416 4.320 0.000 0.000 0.211 153 A C 2.420 180.016 177.584 0.020 0.000 1.207 153 A CA 1.754 53.808 52.037 0.028 0.000 0.620 153 A CB -0.674 18.341 19.000 0.025 0.000 0.860 153 A HN 0.906 nan 8.150 nan 0.000 0.450 154 S N -1.801 113.909 115.700 0.017 0.000 2.503 154 S HA 0.355 4.825 4.470 0.000 0.000 0.217 154 S C 1.531 176.124 174.600 -0.012 0.000 0.999 154 S CA 1.262 59.466 58.200 0.007 0.000 0.914 154 S CB -0.141 63.065 63.200 0.009 0.000 0.782 154 S HN 1.945 nan 8.310 nan 0.000 0.520 155 G N 1.686 110.476 108.800 -0.016 0.000 2.168 155 G HA2 -0.289 3.671 3.960 0.000 0.000 0.263 155 G HA3 -0.289 3.671 3.960 0.000 0.000 0.263 155 G C 0.247 175.078 174.900 -0.116 0.000 0.977 155 G CA 0.653 45.723 45.100 -0.050 0.000 0.659 155 G HN 1.265 nan 8.290 nan 0.000 0.533 156 T N -0.075 114.409 114.554 -0.116 0.000 2.913 156 T HA 0.593 4.944 4.350 0.000 0.000 0.297 156 T C -1.950 172.584 174.700 -0.276 0.000 1.029 156 T CA -1.316 60.645 62.100 -0.231 0.000 1.104 156 T CB 2.266 71.048 68.868 -0.144 0.000 0.964 156 T HN 0.166 nan 8.240 nan 0.000 0.532 157 P HA 0.207 nan 4.420 nan 0.000 0.271 157 P C 0.034 177.294 177.300 -0.068 0.000 1.216 157 P CA -0.348 62.500 63.100 -0.419 0.000 0.776 157 P CB 0.939 32.041 31.700 -0.996 0.000 0.881 158 L N 1.454 122.772 121.223 0.158 0.000 2.624 158 L HA 0.323 4.663 4.340 0.000 0.000 0.222 158 L C 1.300 178.330 176.870 0.267 0.000 1.046 158 L CA 0.315 55.289 54.840 0.224 0.000 0.872 158 L CB 0.336 42.475 42.059 0.133 0.000 1.190 158 L HN 0.378 nan 8.230 nan 0.000 0.487 159 R N 0.859 121.535 120.500 0.294 0.000 2.536 159 R HA 0.387 4.727 4.340 0.000 0.000 0.269 159 R C -1.635 174.816 176.300 0.251 0.000 1.113 159 R CA -0.436 55.765 56.100 0.168 0.000 0.948 159 R CB 1.760 32.119 30.300 0.098 0.000 1.237 159 R HN -0.043 nan 8.270 nan 0.000 0.441 160 M N 5.861 125.544 119.600 0.138 0.000 2.066 160 M HA 0.357 4.837 4.480 0.000 0.000 0.340 160 M C -1.582 174.704 176.300 -0.024 0.000 1.053 160 M CA -0.679 54.696 55.300 0.125 0.000 0.983 160 M CB 1.420 34.152 32.600 0.220 0.000 1.520 160 M HN 0.353 nan 8.290 nan 0.000 0.428 161 V N 4.407 124.310 119.914 -0.018 0.000 2.394 161 V HA 0.452 4.572 4.120 0.000 0.000 0.282 161 V C -0.051 175.967 176.094 -0.126 0.000 1.031 161 V CA -0.429 61.817 62.300 -0.091 0.000 0.881 161 V CB 1.560 33.370 31.823 -0.022 0.000 0.982 161 V HN 0.855 nan 8.190 nan 0.000 0.451 162 T N 4.161 118.622 114.554 -0.155 0.000 2.842 162 T HA 0.728 5.078 4.350 0.000 0.000 0.308 162 T C 0.303 174.951 174.700 -0.086 0.000 1.041 162 T CA 0.368 62.395 62.100 -0.122 0.000 0.964 162 T CB 0.905 69.708 68.868 -0.109 0.000 0.972 162 T HN 1.458 nan 8.240 nan 0.000 0.460 163 G N 2.938 111.695 108.800 -0.071 0.000 2.498 163 G HA2 -0.011 3.950 3.960 0.000 0.000 0.651 163 G HA3 -0.011 3.950 3.960 0.000 0.000 0.651 163 G C -1.441 173.432 174.900 -0.044 0.000 1.284 163 G CA -1.013 44.069 45.100 -0.030 0.000 0.950 163 G HN 0.638 nan 8.290 nan 0.000 0.511 164 D N -0.106 120.283 120.400 -0.018 0.000 2.313 164 D HA 0.330 4.970 4.640 0.000 0.000 0.239 164 D C 1.285 177.583 176.300 -0.004 0.000 1.142 164 D CA -0.172 53.816 54.000 -0.018 0.000 0.847 164 D CB 1.393 42.188 40.800 -0.010 0.000 1.082 164 D HN 0.545 nan 8.370 nan 0.000 0.480 165 E N 2.742 122.938 120.200 -0.008 0.000 2.268 165 E HA -0.148 4.202 4.350 0.000 0.000 0.195 165 E C 1.419 178.026 176.600 0.012 0.000 0.995 165 E CA 0.604 57.005 56.400 0.002 0.000 0.836 165 E CB 0.219 29.923 29.700 0.007 0.000 0.763 165 E HN 0.557 nan 8.360 nan 0.000 0.491 166 A N 0.322 123.146 122.820 0.008 0.000 2.066 166 A HA -0.098 4.222 4.320 0.000 0.000 0.218 166 A C 2.090 179.682 177.584 0.014 0.000 1.157 166 A CA 1.584 53.626 52.037 0.009 0.000 0.670 166 A CB -0.087 18.914 19.000 0.002 0.000 0.804 166 A HN 0.397 nan 8.150 nan 0.000 0.453 167 S N -1.660 114.050 115.700 0.017 0.000 3.148 167 S HA 0.364 4.834 4.470 0.000 0.000 0.246 167 S C 0.519 175.142 174.600 0.037 0.000 1.041 167 S CA 0.313 58.526 58.200 0.022 0.000 0.813 167 S CB 0.004 63.213 63.200 0.015 0.000 0.813 167 S HN 0.550 nan 8.310 nan 0.000 0.546 168 R N 0.671 121.200 120.500 0.049 0.000 2.522 168 R HA 0.726 5.066 4.340 0.000 0.000 0.273 168 R C -1.812 174.553 176.300 0.108 0.000 1.133 168 R CA 0.138 56.292 56.100 0.090 0.000 0.969 168 R CB 1.477 31.828 30.300 0.085 0.000 1.235 168 R HN 0.631 nan 8.270 nan 0.000 0.433 169 A N 2.208 125.112 122.820 0.140 0.000 2.594 169 A HA 0.593 4.913 4.320 0.000 0.000 0.295 169 A C -1.225 176.342 177.584 -0.029 0.000 1.071 169 A CA -0.480 51.594 52.037 0.061 0.000 0.685 169 A CB 1.931 20.910 19.000 -0.035 0.000 1.285 169 A HN 0.755 nan 8.150 nan 0.000 0.405 170 S N 0.624 116.109 115.700 -0.360 0.000 2.523 170 S HA 0.627 5.097 4.470 0.000 0.000 0.275 170 S C -0.802 173.397 174.600 -0.669 0.000 1.281 170 S CA -0.146 57.449 58.200 -1.009 0.000 1.050 170 S CB -0.106 62.351 63.200 -1.238 0.000 0.937 170 S HN 0.627 nan 8.310 nan 0.000 0.492 171 L N 4.861 125.583 121.223 -0.836 0.000 2.341 171 L HA 0.601 4.941 4.340 0.000 0.000 0.278 171 L C 0.049 176.459 176.870 -0.767 0.000 1.005 171 L CA -0.136 54.238 54.840 -0.776 0.000 0.818 171 L CB 1.923 43.354 42.059 -1.046 0.000 1.259 171 L HN 0.728 nan 8.230 nan 0.000 0.418 172 R N 1.940 122.144 120.500 -0.493 0.000 2.480 172 R HA 0.592 4.932 4.340 0.000 0.000 0.306 172 R C -1.435 174.516 176.300 -0.583 0.000 0.958 172 R CA -0.905 54.926 56.100 -0.448 0.000 0.861 172 R CB 1.911 31.956 30.300 -0.426 0.000 1.171 172 R HN 0.425 nan 8.270 nan 0.000 0.445 173 D N 1.926 122.051 120.400 -0.458 0.000 2.198 173 D HA 0.334 4.974 4.640 0.000 0.000 0.247 173 D C -0.801 175.180 176.300 -0.533 0.000 1.010 173 D CA -0.194 53.573 54.000 -0.388 0.000 0.880 173 D CB 1.278 42.057 40.800 -0.035 0.000 1.209 173 D HN 0.274 nan 8.370 nan 0.000 0.451 174 F N 1.377 121.388 119.950 0.102 0.000 2.564 174 F HA 0.287 4.814 4.527 0.000 0.000 0.368 174 F C -1.647 174.189 175.800 0.060 0.000 1.127 174 F CA -1.753 56.310 58.000 0.105 0.000 1.170 174 F CB 1.832 40.892 39.000 0.100 0.000 1.397 174 F HN 0.105 nan 8.300 nan 0.000 0.493 175 P HA 0.024 nan 4.420 nan 0.000 0.240 175 P C -0.134 177.229 177.300 0.104 0.000 1.190 175 P CA 0.738 63.901 63.100 0.104 0.000 0.781 175 P CB 0.276 32.011 31.700 0.058 0.000 0.931 176 N N -1.400 117.377 118.700 0.129 0.000 2.651 176 N HA 0.077 4.818 4.740 0.000 0.000 0.277 176 N C -0.929 174.661 175.510 0.133 0.000 1.787 176 N CA -0.604 52.516 53.050 0.117 0.000 0.818 176 N CB -0.626 37.930 38.487 0.115 0.000 1.316 176 N HN -0.302 nan 8.380 nan 0.000 0.503 177 V N 0.543 120.539 119.914 0.137 0.000 2.540 177 V HA 0.155 4.276 4.120 0.000 0.000 0.297 177 V C 0.678 176.864 176.094 0.155 0.000 1.024 177 V CA 0.172 62.569 62.300 0.162 0.000 1.105 177 V CB 0.644 32.522 31.823 0.091 0.000 0.938 177 V HN 0.602 nan 8.190 nan 0.000 0.482 178 S N 3.279 119.094 115.700 0.193 0.000 2.472 178 S HA 0.407 4.877 4.470 0.000 0.000 0.303 178 S C 0.392 175.122 174.600 0.216 0.000 1.099 178 S CA -0.736 57.573 58.200 0.181 0.000 1.077 178 S CB 1.443 64.752 63.200 0.183 0.000 1.031 178 S HN 0.815 nan 8.310 nan 0.000 0.487 179 E N 2.292 122.600 120.200 0.180 0.000 2.465 179 E HA 0.274 4.624 4.350 0.000 0.000 0.195 179 E C 0.472 177.172 176.600 0.165 0.000 1.028 179 E CA -0.330 56.185 56.400 0.191 0.000 0.899 179 E CB 0.685 30.477 29.700 0.154 0.000 1.032 179 E HN 0.686 nan 8.360 nan 0.000 0.468 180 A N 2.281 125.196 122.820 0.158 0.000 2.406 180 A HA 0.078 4.398 4.320 0.000 0.000 0.243 180 A C 0.369 178.042 177.584 0.148 0.000 1.082 180 A CA -0.429 51.689 52.037 0.136 0.000 0.786 180 A CB 0.111 19.186 19.000 0.126 0.000 1.029 180 A HN 0.296 nan 8.150 nan 0.000 0.495 181 E N 0.633 120.906 120.200 0.120 0.000 2.413 181 E HA 0.297 4.647 4.350 0.000 0.000 0.263 181 E C -1.023 175.654 176.600 0.129 0.000 1.015 181 E CA 0.019 56.490 56.400 0.118 0.000 0.916 181 E CB 0.267 30.019 29.700 0.086 0.000 0.947 181 E HN 0.410 nan 8.360 nan 0.000 0.440 182 I N 4.184 124.840 120.570 0.143 0.000 2.307 182 I HA 0.236 4.406 4.170 0.000 0.000 0.289 182 I C -2.035 174.110 176.117 0.046 0.000 1.021 182 I CA -2.504 58.871 61.300 0.125 0.000 1.224 182 I CB 1.089 39.216 38.000 0.212 0.000 1.376 182 I HN 0.447 nan 8.210 nan 0.000 0.470 183 P HA -0.008 nan 4.420 nan 0.000 0.267 183 P C 0.353 177.605 177.300 -0.080 0.000 1.200 183 P CA -0.078 62.995 63.100 -0.045 0.000 0.772 183 P CB 0.744 32.401 31.700 -0.071 0.000 0.855 184 D N 2.023 122.408 120.400 -0.025 0.000 2.221 184 D HA -0.163 4.477 4.640 0.000 0.000 0.204 184 D C 1.771 178.023 176.300 -0.079 0.000 0.982 184 D CA 1.581 55.586 54.000 0.008 0.000 0.857 184 D CB -0.244 40.558 40.800 0.003 0.000 0.934 184 D HN 0.354 nan 8.370 nan 0.000 0.475 185 A N -0.138 122.599 122.820 -0.140 0.000 1.972 185 A HA -0.136 4.184 4.320 0.000 0.000 0.219 185 A C 2.532 179.924 177.584 -0.320 0.000 1.169 185 A CA 1.308 53.232 52.037 -0.189 0.000 0.635 185 A CB -0.655 18.253 19.000 -0.153 0.000 0.810 185 A HN 0.197 nan 8.150 nan 0.000 0.446 186 V N -1.355 118.258 119.914 -0.501 0.000 2.380 186 V HA -0.247 3.873 4.120 0.000 0.000 0.251 186 V C 1.747 177.291 176.094 -0.917 0.000 1.063 186 V CA 1.868 63.626 62.300 -0.905 0.000 1.055 186 V CB -0.894 30.086 31.823 -1.406 0.000 0.657 186 V HN 0.606 nan 8.190 nan 0.000 0.455 187 F N -0.028 119.717 119.950 -0.341 0.000 2.664 187 F HA 0.451 4.979 4.527 0.000 0.000 0.301 187 F C 1.883 177.520 175.800 -0.273 0.000 1.126 187 F CA 0.169 57.998 58.000 -0.286 0.000 1.373 187 F CB -0.962 37.898 39.000 -0.233 0.000 1.042 187 F HN 0.027 nan 8.300 nan 0.000 0.535 188 A N 0.830 123.533 122.820 -0.195 0.000 2.019 188 A HA 0.200 4.521 4.320 0.000 0.000 0.219 188 A C 2.012 179.354 177.584 -0.404 0.000 1.164 188 A CA 0.931 52.823 52.037 -0.243 0.000 0.644 188 A CB -0.889 17.967 19.000 -0.239 0.000 0.805 188 A HN 0.683 nan 8.150 nan 0.000 0.449 189 A N -1.704 120.771 122.820 -0.574 0.000 2.822 189 A HA -0.206 4.114 4.320 0.000 0.000 0.287 189 A C 0.330 176.855 177.584 -1.765 0.000 1.479 189 A CA 1.755 53.077 52.037 -1.192 0.000 0.779 189 A CB -2.131 16.493 19.000 -0.627 0.000 1.022 189 A HN 0.861 nan 8.150 nan 0.000 0.532 190 K N -0.341 119.356 120.400 -1.171 0.000 2.426 190 K HA 0.575 4.895 4.320 0.000 0.000 0.251 190 K C 0.526 176.929 176.600 -0.329 0.000 0.941 190 K CA -1.014 54.870 56.287 -0.672 0.000 0.808 190 K CB 1.296 33.589 32.500 -0.344 0.000 1.265 190 K HN 0.464 nan 8.250 nan 0.000 0.432 191 R N 0.000 120.547 120.500 0.078 0.000 2.786 191 R HA 0.000 4.340 4.340 0.000 0.000 0.208 191 R CA 0.000 56.254 56.100 0.256 0.000 0.921 191 R CB 0.000 30.467 30.300 0.279 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535