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 2x30_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKLELLPAV DVRDGQAVRL VHGESGTETS YGSPLEAALA WQRSGAEWLH DATA SEQUENCE LVDLDAAFGT GDNRALIAEV AQAMDIKVEL SGGIRDDDTL AAALATGCTR DATA SEQUENCE VNLGTAALET PEWVAKVIAE HGDKIAVGLD VRGTTLRGNG WTRDGGDLYE DATA SEQUENCE TLDRLNKEGC ARYVVTDIAX XXXXXXPNLE LLKNVCAATD RPVVASGGVS DATA SEQUENCE SLDDLRAIAG LVPAGVEGAI VGKALYAKAF TLEEALEATS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 S N 0.332 116.028 115.700 -0.008 0.000 2.884 2 S HA -0.249 4.221 4.470 -0.001 0.000 0.274 2 S C 0.208 174.798 174.600 -0.016 0.000 1.308 2 S CA 1.948 60.140 58.200 -0.013 0.000 1.340 2 S CB -1.280 61.912 63.200 -0.014 0.000 1.657 2 S HN 0.863 nan 8.310 nan 0.000 0.699 3 K N 1.287 121.680 120.400 -0.010 0.000 2.267 3 K HA 0.461 4.781 4.320 -0.001 0.000 0.282 3 K C -0.354 176.239 176.600 -0.012 0.000 1.078 3 K CA -0.722 55.559 56.287 -0.010 0.000 0.903 3 K CB 0.634 33.135 32.500 0.002 0.000 1.111 3 K HN 0.395 nan 8.250 nan 0.000 0.475 4 L N 4.531 125.739 121.223 -0.025 0.000 2.313 4 L HA 0.140 4.480 4.340 -0.001 0.000 0.282 4 L C -0.147 176.707 176.870 -0.027 0.000 1.092 4 L CA 0.358 55.176 54.840 -0.036 0.000 0.831 4 L CB 0.686 42.712 42.059 -0.054 0.000 1.159 4 L HN 0.564 nan 8.230 nan 0.000 0.442 5 E N 4.406 124.591 120.200 -0.026 0.000 2.360 5 E HA 0.225 4.575 4.350 -0.001 0.000 0.269 5 E C -0.936 175.631 176.600 -0.055 0.000 1.022 5 E CA 0.002 56.400 56.400 -0.004 0.000 0.887 5 E CB 0.809 30.497 29.700 -0.021 0.000 0.990 5 E HN 0.525 nan 8.360 nan 0.000 0.426 6 L N 4.426 125.650 121.223 0.001 0.000 2.296 6 L HA 0.290 4.630 4.340 -0.001 0.000 0.286 6 L C -1.137 175.737 176.870 0.006 0.000 1.023 6 L CA -0.638 54.183 54.840 -0.032 0.000 0.812 6 L CB 0.758 42.798 42.059 -0.030 0.000 1.223 6 L HN 0.375 nan 8.230 nan 0.000 0.421 7 L N 6.405 127.586 121.223 -0.070 0.000 2.408 7 L HA 0.414 4.753 4.340 -0.001 0.000 0.257 7 L C -2.271 174.585 176.870 -0.023 0.000 1.053 7 L CA -1.391 53.448 54.840 -0.003 0.000 0.922 7 L CB 0.831 42.810 42.059 -0.135 0.000 1.261 7 L HN 0.310 nan 8.230 nan 0.000 0.458 8 P HA 0.101 nan 4.420 nan 0.000 0.264 8 P C -0.420 176.889 177.300 0.016 0.000 1.193 8 P CA 0.081 63.020 63.100 -0.268 0.000 0.763 8 P CB 0.822 32.122 31.700 -0.666 0.000 0.810 9 A N 3.660 126.541 122.820 0.102 0.000 2.301 9 A HA 0.500 4.820 4.320 -0.001 0.000 0.312 9 A C -0.486 177.392 177.584 0.490 0.000 1.182 9 A CA -0.435 51.794 52.037 0.321 0.000 0.826 9 A CB 0.529 19.697 19.000 0.281 0.000 1.134 9 A HN 0.360 nan 8.150 nan 0.000 0.501 10 V N 3.809 123.964 119.914 0.402 0.000 2.325 10 V HA 0.254 4.373 4.120 -0.001 0.000 0.280 10 V C -1.082 175.126 176.094 0.191 0.000 1.016 10 V CA -0.641 61.873 62.300 0.356 0.000 0.818 10 V CB 1.212 33.228 31.823 0.321 0.000 1.019 10 V HN 0.862 nan 8.190 nan 0.000 0.434 11 D N 3.579 124.069 120.400 0.149 0.000 2.274 11 D HA 0.463 5.103 4.640 -0.001 0.000 0.239 11 D C -0.328 176.001 176.300 0.048 0.000 1.104 11 D CA 0.001 54.050 54.000 0.082 0.000 0.840 11 D CB 2.171 43.023 40.800 0.085 0.000 1.100 11 D HN 0.259 nan 8.370 nan 0.000 0.477 12 V N 3.987 123.915 119.914 0.023 0.000 2.370 12 V HA 0.479 4.599 4.120 -0.001 0.000 0.283 12 V C 0.350 176.450 176.094 0.010 0.000 1.023 12 V CA -0.600 61.711 62.300 0.018 0.000 0.857 12 V CB 1.330 33.162 31.823 0.014 0.000 0.985 12 V HN 0.325 nan 8.190 nan 0.000 0.443 13 R N 2.780 123.292 120.500 0.020 0.000 2.574 13 R HA 0.327 4.667 4.340 -0.001 0.000 0.288 13 R C -0.574 175.740 176.300 0.023 0.000 1.004 13 R CA -0.636 55.483 56.100 0.031 0.000 0.895 13 R CB 1.439 31.776 30.300 0.061 0.000 1.191 13 R HN 0.821 nan 8.270 nan 0.000 0.444 14 D N 2.107 122.523 120.400 0.026 0.000 2.701 14 D HA -0.185 4.454 4.640 -0.001 0.000 0.235 14 D C 0.670 176.977 176.300 0.012 0.000 1.155 14 D CA 2.051 56.063 54.000 0.020 0.000 0.649 14 D CB -0.856 39.954 40.800 0.018 0.000 1.050 14 D HN 1.025 nan 8.370 nan 0.000 0.425 15 G N -0.644 108.164 108.800 0.012 0.000 2.155 15 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.257 15 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.257 15 G C 0.174 175.080 174.900 0.010 0.000 0.983 15 G CA 0.786 45.892 45.100 0.010 0.000 0.676 15 G HN 0.641 nan 8.290 nan 0.000 0.528 16 Q N -0.769 119.037 119.800 0.010 0.000 2.433 16 Q HA 0.747 5.087 4.340 -0.001 0.000 0.279 16 Q C 0.037 176.047 176.000 0.017 0.000 1.105 16 Q CA -0.390 55.419 55.803 0.009 0.000 0.815 16 Q CB 2.027 30.760 28.738 -0.008 0.000 1.403 16 Q HN 0.768 nan 8.270 nan 0.000 0.435 17 A N 1.204 124.042 122.820 0.030 0.000 2.362 17 A HA 0.571 4.891 4.320 -0.001 0.000 0.276 17 A C -0.115 177.470 177.584 0.003 0.000 1.153 17 A CA -0.327 51.729 52.037 0.032 0.000 0.813 17 A CB -0.109 18.936 19.000 0.075 0.000 1.081 17 A HN 0.496 nan 8.150 nan 0.000 0.507 18 V N 0.572 120.481 119.914 -0.009 0.000 3.126 18 V HA 0.720 4.839 4.120 -0.001 0.000 0.314 18 V C -0.040 176.077 176.094 0.037 0.000 1.138 18 V CA -1.280 61.003 62.300 -0.029 0.000 1.034 18 V CB 1.679 33.487 31.823 -0.024 0.000 1.075 18 V HN 0.944 nan 8.190 nan 0.000 0.442 19 R N 2.004 122.527 120.500 0.038 0.000 2.229 19 R HA 0.568 4.908 4.340 -0.001 0.000 0.328 19 R C -1.264 175.088 176.300 0.086 0.000 1.009 19 R CA -0.749 55.433 56.100 0.136 0.000 0.864 19 R CB 1.222 31.636 30.300 0.190 0.000 1.085 19 R HN 0.764 nan 8.270 nan 0.000 0.453 20 L N 4.078 125.366 121.223 0.108 0.000 2.353 20 L HA 0.331 4.670 4.340 -0.001 0.000 0.269 20 L C -0.221 176.719 176.870 0.116 0.000 1.085 20 L CA -1.125 53.787 54.840 0.120 0.000 0.938 20 L CB 0.273 42.430 42.059 0.164 0.000 1.312 20 L HN 0.156 nan 8.230 nan 0.000 0.429 21 V N 4.659 124.639 119.914 0.111 0.000 2.506 21 V HA -0.008 4.111 4.120 -0.001 0.000 0.296 21 V C 0.971 177.205 176.094 0.233 0.000 1.004 21 V CA 0.588 62.984 62.300 0.161 0.000 1.150 21 V CB -1.549 30.353 31.823 0.132 0.000 0.911 21 V HN 0.920 nan 8.190 nan 0.000 0.476 22 H N 1.916 121.001 119.070 0.025 0.000 1.483 22 H HA -0.185 4.370 4.556 -0.000 0.000 0.099 22 H C 1.092 176.439 175.328 0.031 0.000 1.757 22 H CA 0.629 56.688 56.048 0.019 0.000 1.888 22 H CB -0.338 29.425 29.762 0.002 0.000 2.239 22 H HN 0.863 nan 8.280 nan 0.000 0.956 23 G N 1.362 110.257 108.800 0.159 0.000 2.916 23 G HA2 0.345 4.304 3.960 -0.001 0.000 0.280 23 G HA3 0.345 4.304 3.960 -0.001 0.000 0.280 23 G C -0.015 174.922 174.900 0.061 0.000 0.758 23 G CA 0.463 45.629 45.100 0.110 0.000 1.993 23 G HN 0.474 nan 8.290 nan 0.000 0.564 24 E N 0.453 120.675 120.200 0.036 0.000 2.430 24 E HA 0.568 4.918 4.350 -0.001 0.000 0.279 24 E C -1.214 175.240 176.600 -0.244 0.000 1.003 24 E CA -0.776 55.564 56.400 -0.100 0.000 0.801 24 E CB 1.924 31.595 29.700 -0.049 0.000 1.313 24 E HN 0.248 nan 8.360 nan 0.000 0.459 25 S N 0.899 116.347 115.700 -0.420 0.000 2.513 25 S HA 0.650 5.119 4.470 -0.001 0.000 0.299 25 S C 0.422 174.872 174.600 -0.250 0.000 1.087 25 S CA 0.523 58.409 58.200 -0.523 0.000 1.012 25 S CB 1.252 63.882 63.200 -0.950 0.000 1.044 25 S HN 1.076 nan 8.310 nan 0.000 0.485 26 G N 2.636 111.352 108.800 -0.141 0.000 2.176 26 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.253 26 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.253 26 G C 0.491 175.353 174.900 -0.063 0.000 0.979 26 G CA 0.650 45.699 45.100 -0.086 0.000 0.641 26 G HN 1.609 nan 8.290 nan 0.000 0.530 27 T N -1.535 112.987 114.554 -0.053 0.000 3.273 27 T HA 0.502 4.851 4.350 -0.001 0.000 0.254 27 T C 0.296 174.982 174.700 -0.023 0.000 1.002 27 T CA 0.219 62.298 62.100 -0.035 0.000 0.913 27 T CB 0.460 69.314 68.868 -0.023 0.000 1.056 27 T HN 0.410 nan 8.240 nan 0.000 0.576 28 E N 2.122 122.304 120.200 -0.030 0.000 2.129 28 E HA 0.283 4.633 4.350 -0.001 0.000 0.283 28 E C -0.341 176.200 176.600 -0.100 0.000 1.080 28 E CA -0.151 56.224 56.400 -0.041 0.000 0.867 28 E CB 0.668 30.357 29.700 -0.018 0.000 1.056 28 E HN 0.211 nan 8.360 nan 0.000 0.404 29 T N 2.107 116.564 114.554 -0.161 0.000 2.869 29 T HA 0.157 4.507 4.350 -0.001 0.000 0.295 29 T C 0.026 174.440 174.700 -0.477 0.000 0.987 29 T CA -0.359 61.554 62.100 -0.312 0.000 1.109 29 T CB 1.168 69.810 68.868 -0.378 0.000 0.932 29 T HN 0.249 nan 8.240 nan 0.000 0.518 30 S N 1.815 117.260 115.700 -0.424 0.000 2.480 30 S HA 0.347 4.816 4.470 -0.001 0.000 0.286 30 S C -0.404 173.928 174.600 -0.445 0.000 1.180 30 S CA -0.640 57.357 58.200 -0.338 0.000 1.075 30 S CB 0.148 63.251 63.200 -0.161 0.000 0.996 30 S HN 0.642 nan 8.310 nan 0.000 0.487 31 Y N 4.019 124.276 120.300 -0.072 0.000 2.658 31 Y HA 0.383 4.933 4.550 -0.000 0.000 0.276 31 Y C 1.529 177.429 175.900 -0.001 0.000 1.167 31 Y CA 0.225 58.304 58.100 -0.036 0.000 1.230 31 Y CB -0.029 38.368 38.460 -0.105 0.000 1.144 31 Y HN 1.072 nan 8.280 nan 0.000 0.529 32 G N 0.067 108.909 108.800 0.070 0.000 2.512 32 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.240 32 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.240 32 G C -0.122 174.803 174.900 0.042 0.000 1.246 32 G CA -0.341 44.787 45.100 0.047 0.000 0.919 32 G HN 0.374 nan 8.290 nan 0.000 0.577 33 S N 1.584 117.301 115.700 0.029 0.000 2.525 33 S HA 0.432 4.902 4.470 -0.001 0.000 0.285 33 S C -0.277 174.339 174.600 0.027 0.000 1.283 33 S CA 0.153 58.364 58.200 0.018 0.000 1.072 33 S CB 1.006 64.207 63.200 0.001 0.000 0.867 33 S HN 0.443 nan 8.310 nan 0.000 0.492 34 P HA -0.048 nan 4.420 nan 0.000 0.217 34 P C 1.538 178.851 177.300 0.022 0.000 1.151 34 P CA 0.339 63.468 63.100 0.048 0.000 0.828 34 P CB 0.037 31.765 31.700 0.047 0.000 0.788 35 L N 0.220 121.446 121.223 0.006 0.000 2.046 35 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 35 L C 2.058 178.904 176.870 -0.041 0.000 1.077 35 L CA 2.024 56.859 54.840 -0.008 0.000 0.747 35 L CB -1.167 40.889 42.059 -0.006 0.000 0.896 35 L HN -0.150 nan 8.230 nan 0.000 0.432 36 E N -0.006 120.164 120.200 -0.050 0.000 2.106 36 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 36 E C 2.190 178.680 176.600 -0.184 0.000 0.984 36 E CA 1.203 57.549 56.400 -0.090 0.000 0.806 36 E CB -0.406 29.254 29.700 -0.066 0.000 0.750 36 E HN 0.641 nan 8.360 nan 0.000 0.458 37 A N 1.667 124.375 122.820 -0.185 0.000 1.877 37 A HA -0.092 4.228 4.320 -0.001 0.000 0.216 37 A C 2.440 179.650 177.584 -0.623 0.000 1.186 37 A CA 2.071 53.867 52.037 -0.402 0.000 0.620 37 A CB -0.580 18.385 19.000 -0.058 0.000 0.822 37 A HN 0.270 nan 8.150 nan 0.000 0.443 38 A N -0.481 122.206 122.820 -0.222 0.000 1.930 38 A HA 0.021 4.341 4.320 -0.001 0.000 0.217 38 A C 2.156 179.704 177.584 -0.060 0.000 1.175 38 A CA 1.403 53.408 52.037 -0.054 0.000 0.627 38 A CB -0.546 18.487 19.000 0.055 0.000 0.815 38 A HN 0.466 nan 8.150 nan 0.000 0.443 39 L N -0.849 120.313 121.223 -0.102 0.000 2.093 39 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 39 L C 3.087 179.899 176.870 -0.096 0.000 1.085 39 L CA 0.883 55.681 54.840 -0.069 0.000 0.755 39 L CB -0.529 41.492 42.059 -0.063 0.000 0.904 39 L HN 0.433 nan 8.230 nan 0.000 0.435 40 A N -0.128 122.551 122.820 -0.235 0.000 1.883 40 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 40 A C 1.999 179.543 177.584 -0.066 0.000 1.186 40 A CA 1.648 53.520 52.037 -0.276 0.000 0.624 40 A CB -0.984 17.661 19.000 -0.592 0.000 0.822 40 A HN 0.542 nan 8.150 nan 0.000 0.444 41 W N -0.724 120.561 121.300 -0.025 0.000 2.379 41 W HA -0.156 4.503 4.660 -0.001 0.000 0.307 41 W C 2.683 179.203 176.519 0.001 0.000 1.200 41 W CA 0.846 58.179 57.345 -0.020 0.000 1.297 41 W CB -0.316 29.138 29.460 -0.010 0.000 1.140 41 W HN 0.458 nan 8.180 nan 0.000 0.507 42 Q N 1.189 121.124 119.800 0.225 0.000 2.030 42 Q HA -0.279 4.061 4.340 -0.001 0.000 0.204 42 Q C 2.331 178.383 176.000 0.087 0.000 0.986 42 Q CA 1.914 57.791 55.803 0.123 0.000 0.843 42 Q CB -0.315 28.467 28.738 0.072 0.000 0.904 42 Q HN 0.165 nan 8.270 nan 0.000 0.420 43 R N -0.499 120.039 120.500 0.064 0.000 2.117 43 R HA -0.083 4.256 4.340 -0.001 0.000 0.243 43 R C 1.870 178.208 176.300 0.063 0.000 1.143 43 R CA 1.682 57.807 56.100 0.043 0.000 0.968 43 R CB -0.088 30.222 30.300 0.016 0.000 0.863 43 R HN 0.120 nan 8.270 nan 0.000 0.444 44 S N -1.097 114.667 115.700 0.106 0.000 2.603 44 S HA 0.152 4.622 4.470 -0.001 0.000 0.220 44 S C 0.635 175.291 174.600 0.094 0.000 0.967 44 S CA 0.647 58.916 58.200 0.114 0.000 0.920 44 S CB 0.970 64.282 63.200 0.186 0.000 0.773 44 S HN 0.697 nan 8.310 nan 0.000 0.529 45 G N 1.295 110.146 108.800 0.084 0.000 2.140 45 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.211 45 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.211 45 G C 0.077 175.016 174.900 0.064 0.000 1.013 45 G CA -0.209 44.926 45.100 0.058 0.000 0.705 45 G HN 0.769 nan 8.290 nan 0.000 0.508 46 A N -0.384 122.493 122.820 0.095 0.000 2.462 46 A HA 0.633 4.953 4.320 -0.001 0.000 0.243 46 A C 1.137 178.766 177.584 0.075 0.000 1.076 46 A CA 1.008 53.104 52.037 0.098 0.000 0.773 46 A CB 0.288 19.376 19.000 0.147 0.000 1.010 46 A HN 0.606 nan 8.150 nan 0.000 0.493 47 E N 0.646 120.898 120.200 0.087 0.000 2.250 47 E HA 0.036 4.385 4.350 -0.001 0.000 0.192 47 E C -0.642 175.905 176.600 -0.089 0.000 0.986 47 E CA 0.551 56.956 56.400 0.009 0.000 0.849 47 E CB 0.215 29.959 29.700 0.073 0.000 0.797 47 E HN 0.751 nan 8.360 nan 0.000 0.482 48 W N 0.395 121.714 121.300 0.030 0.000 2.950 48 W HA 0.539 5.198 4.660 -0.001 0.000 0.340 48 W C -1.271 175.291 176.519 0.070 0.000 1.139 48 W CA -0.985 56.386 57.345 0.044 0.000 1.188 48 W CB 1.622 31.102 29.460 0.034 0.000 1.426 48 W HN -0.149 nan 8.180 nan 0.000 0.531 49 L N 2.517 123.984 121.223 0.406 0.000 2.376 49 L HA 0.421 4.761 4.340 -0.001 0.000 0.275 49 L C -1.134 175.949 176.870 0.354 0.000 0.987 49 L CA -0.629 54.408 54.840 0.328 0.000 0.828 49 L CB 1.073 43.278 42.059 0.243 0.000 1.249 49 L HN 0.476 nan 8.230 nan 0.000 0.409 50 H N 4.730 123.923 119.070 0.204 0.000 2.690 50 H HA 0.567 5.122 4.556 -0.001 0.000 0.289 50 H C -1.410 174.003 175.328 0.142 0.000 1.089 50 H CA -0.312 55.821 56.048 0.141 0.000 1.299 50 H CB 0.972 30.771 29.762 0.062 0.000 1.405 50 H HN 0.610 nan 8.280 nan 0.000 0.463 51 L N 6.760 127.877 121.223 -0.177 0.000 2.305 51 L HA 0.492 4.831 4.340 -0.001 0.000 0.284 51 L C -1.422 175.340 176.870 -0.180 0.000 1.013 51 L CA -0.671 54.119 54.840 -0.083 0.000 0.819 51 L CB 1.257 43.317 42.059 0.002 0.000 1.227 51 L HN 0.491 nan 8.230 nan 0.000 0.417 52 V N 3.744 123.601 119.914 -0.094 0.000 2.588 52 V HA 0.395 4.514 4.120 -0.001 0.000 0.304 52 V C -0.790 175.267 176.094 -0.061 0.000 1.042 52 V CA -0.794 61.448 62.300 -0.096 0.000 0.877 52 V CB 1.781 33.575 31.823 -0.049 0.000 0.996 52 V HN 0.639 nan 8.190 nan 0.000 0.425 53 D N 3.704 124.057 120.400 -0.080 0.000 2.441 53 D HA 0.326 4.966 4.640 -0.001 0.000 0.221 53 D C 0.950 177.158 176.300 -0.153 0.000 1.156 53 D CA -0.028 53.924 54.000 -0.080 0.000 0.896 53 D CB 1.195 41.960 40.800 -0.059 0.000 1.028 53 D HN 0.477 nan 8.370 nan 0.000 0.509 54 L N 2.301 123.424 121.223 -0.168 0.000 2.141 54 L HA -0.103 4.237 4.340 -0.001 0.000 0.209 54 L C 1.743 178.416 176.870 -0.328 0.000 1.094 54 L CA 0.675 55.298 54.840 -0.361 0.000 0.763 54 L CB -0.018 41.933 42.059 -0.180 0.000 0.908 54 L HN 0.328 nan 8.230 nan 0.000 0.437 55 D N 0.459 120.806 120.400 -0.088 0.000 2.117 55 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 55 D C 2.187 178.484 176.300 -0.004 0.000 0.987 55 D CA 1.636 55.641 54.000 0.009 0.000 0.829 55 D CB 0.169 40.989 40.800 0.033 0.000 0.961 55 D HN 0.328 nan 8.370 nan 0.000 0.460 56 A N 1.164 123.956 122.820 -0.047 0.000 1.930 56 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 56 A C 2.335 179.882 177.584 -0.061 0.000 1.175 56 A CA 1.921 53.942 52.037 -0.028 0.000 0.627 56 A CB -0.527 18.454 19.000 -0.032 0.000 0.815 56 A HN 0.235 nan 8.150 nan 0.000 0.443 57 A N -0.945 121.755 122.820 -0.200 0.000 1.902 57 A HA 0.021 4.340 4.320 -0.001 0.000 0.217 57 A C 1.654 179.125 177.584 -0.188 0.000 1.181 57 A CA 1.559 53.420 52.037 -0.292 0.000 0.623 57 A CB -0.625 18.034 19.000 -0.567 0.000 0.818 57 A HN 0.471 nan 8.150 nan 0.000 0.443 58 F N -0.716 119.225 119.950 -0.015 0.000 2.765 58 F HA 0.361 4.888 4.527 -0.000 0.000 0.302 58 F C 1.822 177.591 175.800 -0.052 0.000 1.111 58 F CA -0.246 57.710 58.000 -0.074 0.000 1.359 58 F CB -0.700 38.251 39.000 -0.082 0.000 1.097 58 F HN 0.348 nan 8.300 nan 0.000 0.577 59 G N 0.995 109.924 108.800 0.214 0.000 2.198 59 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.257 59 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.257 59 G C 0.517 175.631 174.900 0.355 0.000 1.042 59 G CA 0.596 45.904 45.100 0.347 0.000 0.791 59 G HN 0.465 nan 8.290 nan 0.000 0.502 60 T N -2.416 112.277 114.554 0.233 0.000 3.256 60 T HA 0.676 5.025 4.350 -0.001 0.000 0.249 60 T C 1.367 176.141 174.700 0.123 0.000 0.975 60 T CA 0.851 63.064 62.100 0.189 0.000 1.011 60 T CB 0.859 69.826 68.868 0.164 0.000 1.127 60 T HN 2.292 nan 8.240 nan 0.000 0.543 61 G N 1.699 110.563 108.800 0.106 0.000 2.443 61 G HA2 0.221 4.180 3.960 -0.001 0.000 0.209 61 G HA3 0.221 4.180 3.960 -0.001 0.000 0.209 61 G C -1.236 173.691 174.900 0.045 0.000 1.176 61 G CA 0.148 45.287 45.100 0.065 0.000 1.074 61 G HN 1.243 nan 8.290 nan 0.000 0.577 62 D N -1.782 118.636 120.400 0.029 0.000 2.694 62 D HA 0.493 5.132 4.640 -0.001 0.000 0.260 62 D C -0.729 175.577 176.300 0.011 0.000 1.250 62 D CA -0.552 53.456 54.000 0.014 0.000 0.763 62 D CB 0.303 41.109 40.800 0.010 0.000 1.311 62 D HN 0.438 nan 8.370 nan 0.000 0.420 63 N N 0.095 118.797 118.700 0.003 0.000 2.553 63 N HA 0.130 4.869 4.740 -0.001 0.000 0.298 63 N C 0.575 176.086 175.510 0.002 0.000 1.596 63 N CA -0.205 52.847 53.050 0.004 0.000 0.910 63 N CB 1.096 39.585 38.487 0.003 0.000 1.336 63 N HN 0.401 nan 8.380 nan 0.000 0.497 64 R N 1.194 121.695 120.500 0.002 0.000 2.081 64 R HA -0.047 4.292 4.340 -0.001 0.000 0.235 64 R C 1.909 178.211 176.300 0.003 0.000 1.131 64 R CA 1.781 57.882 56.100 0.002 0.000 0.960 64 R CB 0.074 30.375 30.300 0.003 0.000 0.856 64 R HN 0.217 nan 8.270 nan 0.000 0.436 65 A N 1.052 123.875 122.820 0.004 0.000 1.968 65 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 65 A C 2.121 179.707 177.584 0.005 0.000 1.169 65 A CA 0.966 53.006 52.037 0.004 0.000 0.638 65 A CB -0.513 18.490 19.000 0.004 0.000 0.812 65 A HN 0.471 nan 8.150 nan 0.000 0.446 66 L N -0.163 121.063 121.223 0.005 0.000 2.017 66 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 66 L C 2.182 179.057 176.870 0.008 0.000 1.073 66 L CA 1.467 56.311 54.840 0.007 0.000 0.745 66 L CB -0.258 41.806 42.059 0.008 0.000 0.894 66 L HN 0.313 nan 8.230 nan 0.000 0.432 67 I N 0.600 121.174 120.570 0.007 0.000 2.264 67 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 67 I C 2.831 178.952 176.117 0.007 0.000 1.111 67 I CA 1.444 62.748 61.300 0.007 0.000 1.382 67 I CB -1.494 36.505 38.000 -0.001 0.000 1.060 67 I HN 0.388 nan 8.210 nan 0.000 0.418 68 A N 0.410 123.233 122.820 0.005 0.000 1.930 68 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 68 A C 2.379 179.967 177.584 0.005 0.000 1.175 68 A CA 1.701 53.741 52.037 0.005 0.000 0.627 68 A CB -0.580 18.423 19.000 0.004 0.000 0.815 68 A HN 0.512 nan 8.150 nan 0.000 0.443 69 E N -0.116 120.088 120.200 0.006 0.000 2.072 69 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 69 E C 1.892 178.496 176.600 0.007 0.000 0.985 69 E CA 1.377 57.780 56.400 0.005 0.000 0.801 69 E CB -0.112 29.591 29.700 0.004 0.000 0.750 69 E HN 0.318 nan 8.360 nan 0.000 0.452 70 V N 1.595 121.515 119.914 0.011 0.000 2.255 70 V HA -0.305 3.815 4.120 -0.001 0.000 0.247 70 V C 2.559 178.664 176.094 0.019 0.000 1.051 70 V CA 1.939 64.249 62.300 0.017 0.000 1.018 70 V CB -1.051 30.788 31.823 0.028 0.000 0.641 70 V HN 0.456 nan 8.190 nan 0.000 0.445 71 A N -0.687 122.144 122.820 0.018 0.000 1.927 71 A HA -0.344 3.975 4.320 -0.001 0.000 0.220 71 A C 2.274 179.861 177.584 0.006 0.000 1.185 71 A CA 2.311 54.357 52.037 0.014 0.000 0.639 71 A CB -0.661 18.346 19.000 0.011 0.000 0.820 71 A HN 0.545 nan 8.150 nan 0.000 0.451 72 Q N -0.416 119.386 119.800 0.003 0.000 2.170 72 Q HA -0.104 4.236 4.340 -0.001 0.000 0.203 72 Q C 2.058 178.057 176.000 -0.002 0.000 0.976 72 Q CA 1.583 57.386 55.803 -0.001 0.000 0.858 72 Q CB -0.367 28.370 28.738 -0.001 0.000 0.907 72 Q HN 0.607 nan 8.270 nan 0.000 0.433 73 A N 0.003 122.823 122.820 0.001 0.000 2.167 73 A HA 0.035 4.354 4.320 -0.001 0.000 0.214 73 A C 0.892 178.477 177.584 0.001 0.000 1.151 73 A CA 0.237 52.274 52.037 -0.000 0.000 0.735 73 A CB -0.063 18.937 19.000 0.000 0.000 0.802 73 A HN 0.221 nan 8.150 nan 0.000 0.467 74 M N 0.942 120.543 119.600 0.002 0.000 2.188 74 M HA 0.209 4.688 4.480 -0.001 0.000 0.357 74 M C -0.463 175.827 176.300 -0.016 0.000 1.204 74 M CA -0.310 54.990 55.300 0.001 0.000 1.095 74 M CB 0.845 33.451 32.600 0.010 0.000 1.604 74 M HN 0.109 nan 8.290 nan 0.000 0.464 75 D N 2.356 122.745 120.400 -0.020 0.000 2.339 75 D HA 0.199 4.838 4.640 -0.001 0.000 0.217 75 D C 0.688 176.951 176.300 -0.061 0.000 1.050 75 D CA 0.385 54.364 54.000 -0.034 0.000 0.856 75 D CB 0.499 41.283 40.800 -0.026 0.000 0.922 75 D HN 0.618 nan 8.370 nan 0.000 0.518 76 I N -2.813 117.715 120.570 -0.069 0.000 3.217 76 I HA 0.407 4.576 4.170 -0.001 0.000 0.308 76 I C -0.150 175.846 176.117 -0.203 0.000 1.091 76 I CA -1.190 60.033 61.300 -0.128 0.000 1.013 76 I CB 1.408 39.358 38.000 -0.084 0.000 1.250 76 I HN -0.463 nan 8.210 nan 0.000 0.496 77 K N 1.470 121.625 120.400 -0.408 0.000 2.401 77 K HA 0.455 4.774 4.320 -0.001 0.000 0.278 77 K C -1.074 175.334 176.600 -0.320 0.000 1.018 77 K CA -0.311 55.587 56.287 -0.648 0.000 0.981 77 K CB 1.294 32.818 32.500 -1.626 0.000 0.933 77 K HN 0.371 nan 8.250 nan 0.000 0.477 78 V N 2.614 122.467 119.914 -0.101 0.000 2.588 78 V HA 0.197 4.316 4.120 -0.001 0.000 0.304 78 V C -0.538 175.741 176.094 0.307 0.000 1.042 78 V CA -0.779 61.608 62.300 0.145 0.000 0.877 78 V CB 1.616 33.477 31.823 0.064 0.000 0.996 78 V HN 0.781 nan 8.190 nan 0.000 0.425 79 E N 4.116 124.550 120.200 0.390 0.000 2.145 79 E HA 0.603 4.953 4.350 -0.001 0.000 0.270 79 E C -1.801 174.813 176.600 0.023 0.000 0.906 79 E CA -0.679 55.882 56.400 0.267 0.000 0.761 79 E CB 1.627 31.491 29.700 0.272 0.000 1.116 79 E HN 0.455 nan 8.360 nan 0.000 0.408 80 L N 3.055 124.276 121.223 -0.004 0.000 2.334 80 L HA 0.556 4.895 4.340 -0.001 0.000 0.276 80 L C -0.540 176.280 176.870 -0.085 0.000 1.014 80 L CA -0.236 54.562 54.840 -0.071 0.000 0.815 80 L CB 1.873 43.921 42.059 -0.020 0.000 1.268 80 L HN 0.537 nan 8.230 nan 0.000 0.428 81 S N 1.252 116.877 115.700 -0.126 0.000 2.579 81 S HA 0.884 5.354 4.470 -0.001 0.000 0.272 81 S C -0.876 173.684 174.600 -0.066 0.000 1.141 81 S CA 0.042 58.198 58.200 -0.074 0.000 0.843 81 S CB 1.728 64.884 63.200 -0.073 0.000 1.122 81 S HN 1.218 nan 8.310 nan 0.000 0.468 82 G N 0.914 109.689 108.800 -0.041 0.000 3.071 82 G HA2 0.458 4.417 3.960 -0.001 0.000 0.620 82 G HA3 0.458 4.417 3.960 -0.001 0.000 0.620 82 G C 0.812 175.680 174.900 -0.053 0.000 1.204 82 G CA 0.330 45.384 45.100 -0.077 0.000 1.200 82 G HN 2.075 nan 8.290 nan 0.000 0.530 83 G N 0.457 109.231 108.800 -0.043 0.000 2.166 83 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 83 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 83 G C 0.637 175.540 174.900 0.004 0.000 0.986 83 G CA 0.491 45.580 45.100 -0.018 0.000 0.683 83 G HN 1.641 nan 8.290 nan 0.000 0.527 84 I N 0.311 120.903 120.570 0.037 0.000 2.357 84 I HA 0.256 4.426 4.170 -0.001 0.000 0.300 84 I C 1.455 177.643 176.117 0.119 0.000 1.159 84 I CA 0.260 61.615 61.300 0.091 0.000 1.339 84 I CB 0.300 38.379 38.000 0.132 0.000 1.458 84 I HN 0.134 nan 8.210 nan 0.000 0.577 85 R N 2.954 123.408 120.500 -0.077 0.000 2.541 85 R HA 0.125 4.465 4.340 -0.001 0.000 0.332 85 R C -0.658 175.064 176.300 -0.963 0.000 0.951 85 R CA -0.161 55.729 56.100 -0.349 0.000 1.136 85 R CB 0.542 30.727 30.300 -0.191 0.000 1.449 85 R HN 0.719 nan 8.270 nan 0.000 0.531 86 D N -2.376 117.558 120.400 -0.778 0.000 2.677 86 D HA 0.077 4.716 4.640 -0.001 0.000 0.298 86 D C -0.084 176.155 176.300 -0.102 0.000 1.250 86 D CA -0.652 52.855 54.000 -0.821 0.000 0.888 86 D CB 0.216 40.742 40.800 -0.458 0.000 1.397 86 D HN -0.361 nan 8.370 nan 0.000 0.461 87 D N -0.361 120.086 120.400 0.078 0.000 2.117 87 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 87 D C 0.967 177.360 176.300 0.156 0.000 0.987 87 D CA 1.243 55.413 54.000 0.284 0.000 0.829 87 D CB -0.027 40.911 40.800 0.231 0.000 0.961 87 D HN 0.399 nan 8.370 nan 0.000 0.460 88 D N -0.156 120.283 120.400 0.065 0.000 2.123 88 D HA -0.095 4.545 4.640 -0.001 0.000 0.200 88 D C 2.284 178.610 176.300 0.042 0.000 0.976 88 D CA 1.707 55.734 54.000 0.045 0.000 0.831 88 D CB -0.481 40.329 40.800 0.016 0.000 0.974 88 D HN 0.324 nan 8.370 nan 0.000 0.469 89 T N -0.120 114.453 114.554 0.031 0.000 2.777 89 T HA -0.145 4.205 4.350 -0.001 0.000 0.266 89 T C 2.069 176.812 174.700 0.072 0.000 1.040 89 T CA 0.616 62.737 62.100 0.035 0.000 1.141 89 T CB -0.585 68.290 68.868 0.011 0.000 0.868 89 T HN 0.019 nan 8.240 nan 0.000 0.444 90 L N 2.024 123.333 121.223 0.144 0.000 2.042 90 L HA 0.177 4.516 4.340 -0.001 0.000 0.210 90 L C 2.871 179.770 176.870 0.049 0.000 1.076 90 L CA 1.807 56.735 54.840 0.147 0.000 0.749 90 L CB -1.332 40.904 42.059 0.294 0.000 0.893 90 L HN 0.376 nan 8.230 nan 0.000 0.432 91 A N -0.652 122.207 122.820 0.066 0.000 1.902 91 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 91 A C 2.444 180.038 177.584 0.016 0.000 1.181 91 A CA 1.894 53.952 52.037 0.035 0.000 0.623 91 A CB -1.160 17.875 19.000 0.058 0.000 0.818 91 A HN 0.568 nan 8.150 nan 0.000 0.443 92 A N -0.177 122.656 122.820 0.022 0.000 1.898 92 A HA 0.190 4.509 4.320 -0.001 0.000 0.216 92 A C 2.525 180.111 177.584 0.005 0.000 1.181 92 A CA 2.063 54.108 52.037 0.013 0.000 0.620 92 A CB -1.075 17.934 19.000 0.014 0.000 0.819 92 A HN 1.047 nan 8.150 nan 0.000 0.442 93 A N -0.038 122.785 122.820 0.005 0.000 1.865 93 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 93 A C 2.167 179.741 177.584 -0.018 0.000 1.191 93 A CA 1.650 53.686 52.037 -0.003 0.000 0.623 93 A CB -0.753 18.251 19.000 0.005 0.000 0.826 93 A HN 0.479 nan 8.150 nan 0.000 0.444 94 L N -0.774 120.424 121.223 -0.042 0.000 2.131 94 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 94 L C 2.967 179.819 176.870 -0.030 0.000 1.092 94 L CA 0.905 55.708 54.840 -0.062 0.000 0.759 94 L CB -0.516 41.460 42.059 -0.139 0.000 0.903 94 L HN 0.444 nan 8.230 nan 0.000 0.435 95 A N 0.133 122.944 122.820 -0.016 0.000 2.125 95 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 95 A C 2.348 179.930 177.584 -0.003 0.000 1.156 95 A CA 1.820 53.854 52.037 -0.004 0.000 0.671 95 A CB -0.899 18.102 19.000 0.003 0.000 0.794 95 A HN 0.548 nan 8.150 nan 0.000 0.459 96 T N -3.529 111.022 114.554 -0.005 0.000 2.977 96 T HA 0.221 4.571 4.350 -0.001 0.000 0.271 96 T C 1.579 176.276 174.700 -0.005 0.000 1.105 96 T CA 1.257 63.356 62.100 -0.003 0.000 1.116 96 T CB -0.604 68.264 68.868 -0.000 0.000 0.878 96 T HN 1.718 nan 8.240 nan 0.000 0.509 97 G N 0.892 109.687 108.800 -0.008 0.000 2.143 97 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.249 97 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.249 97 G C 0.462 175.355 174.900 -0.012 0.000 0.981 97 G CA 0.051 45.145 45.100 -0.010 0.000 0.665 97 G HN 1.377 nan 8.290 nan 0.000 0.528 98 C N -0.595 118.703 119.300 -0.003 0.000 2.727 98 C HA 0.668 5.128 4.460 -0.001 0.000 0.401 98 C C 2.079 177.081 174.990 0.020 0.000 1.294 98 C CA 0.680 59.705 59.018 0.012 0.000 2.134 98 C CB 0.295 28.052 27.740 0.029 0.000 2.724 98 C HN 0.459 nan 8.230 nan 0.000 0.677 99 T N 1.116 115.694 114.554 0.041 0.000 2.857 99 T HA 0.026 4.375 4.350 -0.001 0.000 0.266 99 T C 0.784 175.564 174.700 0.135 0.000 1.048 99 T CA 1.645 63.783 62.100 0.063 0.000 1.139 99 T CB -0.266 68.594 68.868 -0.013 0.000 0.874 99 T HN 0.957 nan 8.240 nan 0.000 0.455 100 R N -0.025 120.581 120.500 0.176 0.000 2.716 100 R HA 0.639 4.979 4.340 -0.001 0.000 0.271 100 R C -1.569 174.781 176.300 0.083 0.000 1.028 100 R CA -1.071 55.099 56.100 0.117 0.000 0.883 100 R CB 1.372 31.751 30.300 0.133 0.000 1.250 100 R HN 0.062 nan 8.270 nan 0.000 0.465 101 V N -1.484 118.451 119.914 0.036 0.000 3.019 101 V HA 0.626 4.745 4.120 -0.001 0.000 0.317 101 V C -0.757 175.354 176.094 0.029 0.000 1.094 101 V CA -1.094 61.221 62.300 0.025 0.000 1.000 101 V CB 1.988 33.817 31.823 0.010 0.000 1.060 101 V HN 0.893 nan 8.190 nan 0.000 0.443 102 N N 1.943 120.666 118.700 0.039 0.000 2.392 102 N HA 0.672 5.411 4.740 -0.001 0.000 0.283 102 N C -1.231 174.320 175.510 0.069 0.000 1.003 102 N CA -0.699 52.383 53.050 0.054 0.000 0.892 102 N CB 1.966 40.505 38.487 0.087 0.000 1.193 102 N HN 0.606 nan 8.380 nan 0.000 0.487 103 L N 1.027 122.298 121.223 0.080 0.000 2.309 103 L HA 0.596 4.935 4.340 -0.001 0.000 0.282 103 L C 1.041 177.979 176.870 0.113 0.000 1.036 103 L CA -0.360 54.556 54.840 0.127 0.000 0.806 103 L CB 1.628 43.778 42.059 0.152 0.000 1.220 103 L HN 0.753 nan 8.230 nan 0.000 0.429 104 G N 0.078 108.947 108.800 0.115 0.000 2.465 104 G HA2 0.003 3.963 3.960 -0.001 0.000 0.178 104 G HA3 0.003 3.963 3.960 -0.001 0.000 0.178 104 G C 0.954 175.912 174.900 0.096 0.000 1.591 104 G CA 0.534 45.690 45.100 0.093 0.000 0.689 104 G HN 0.473 nan 8.290 nan 0.000 0.708 105 T N 2.406 117.011 114.554 0.084 0.000 2.653 105 T HA -0.166 4.184 4.350 -0.001 0.000 0.268 105 T C 2.663 177.424 174.700 0.101 0.000 1.035 105 T CA 2.344 64.493 62.100 0.081 0.000 1.154 105 T CB -0.544 68.364 68.868 0.067 0.000 0.862 105 T HN 0.469 nan 8.240 nan 0.000 0.441 106 A N 1.290 124.192 122.820 0.137 0.000 1.948 106 A HA 0.025 4.345 4.320 -0.001 0.000 0.220 106 A C 2.625 180.344 177.584 0.226 0.000 1.177 106 A CA 2.025 54.187 52.037 0.208 0.000 0.636 106 A CB -1.046 18.198 19.000 0.407 0.000 0.815 106 A HN 0.560 nan 8.150 nan 0.000 0.449 107 A N -0.550 122.378 122.820 0.181 0.000 1.969 107 A HA 0.043 4.363 4.320 -0.001 0.000 0.218 107 A C 2.106 179.757 177.584 0.111 0.000 1.169 107 A CA 1.428 53.551 52.037 0.142 0.000 0.635 107 A CB -0.420 18.651 19.000 0.120 0.000 0.810 107 A HN 0.494 nan 8.150 nan 0.000 0.445 108 L N -1.418 119.863 121.223 0.096 0.000 2.162 108 L HA -0.028 4.311 4.340 -0.001 0.000 0.205 108 L C 2.414 179.329 176.870 0.075 0.000 1.086 108 L CA 1.026 55.910 54.840 0.074 0.000 0.778 108 L CB -0.477 41.618 42.059 0.060 0.000 0.928 108 L HN 0.425 nan 8.230 nan 0.000 0.446 109 E N -0.163 120.087 120.200 0.084 0.000 2.102 109 E HA -0.034 4.315 4.350 -0.001 0.000 0.190 109 E C 0.469 177.117 176.600 0.080 0.000 0.971 109 E CA 1.179 57.621 56.400 0.071 0.000 0.821 109 E CB 0.363 30.097 29.700 0.056 0.000 0.777 109 E HN 0.369 nan 8.360 nan 0.000 0.460 110 T N -0.979 113.648 114.554 0.120 0.000 3.317 110 T HA 0.263 4.613 4.350 -0.001 0.000 0.361 110 T C -2.586 172.239 174.700 0.209 0.000 1.499 110 T CA -1.832 60.362 62.100 0.156 0.000 1.529 110 T CB 1.236 70.205 68.868 0.169 0.000 0.997 110 T HN -0.225 nan 8.240 nan 0.000 0.624 111 P HA -0.088 nan 4.420 nan 0.000 0.218 111 P C 1.182 178.554 177.300 0.121 0.000 1.148 111 P CA 1.165 64.338 63.100 0.123 0.000 0.822 111 P CB 0.224 31.976 31.700 0.087 0.000 0.784 112 E N -1.737 118.541 120.200 0.130 0.000 2.150 112 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 112 E C 1.763 178.449 176.600 0.144 0.000 0.985 112 E CA 0.852 57.320 56.400 0.113 0.000 0.814 112 E CB -1.050 28.713 29.700 0.106 0.000 0.752 112 E HN 0.355 nan 8.360 nan 0.000 0.466 113 W N 0.765 122.084 121.300 0.031 0.000 2.407 113 W HA -0.132 4.529 4.660 0.001 0.000 0.305 113 W C 1.816 178.359 176.519 0.040 0.000 1.196 113 W CA 1.107 58.473 57.345 0.034 0.000 1.311 113 W CB -0.313 29.168 29.460 0.035 0.000 1.135 113 W HN -0.138 nan 8.180 nan 0.000 0.514 114 V N 1.779 121.711 119.914 0.031 0.000 2.287 114 V HA -0.340 3.780 4.120 -0.001 0.000 0.248 114 V C 2.576 178.566 176.094 -0.173 0.000 1.053 114 V CA 2.361 64.562 62.300 -0.166 0.000 1.027 114 V CB -1.884 29.963 31.823 0.041 0.000 0.646 114 V HN 0.339 nan 8.190 nan 0.000 0.447 115 A N -0.090 122.691 122.820 -0.065 0.000 1.892 115 A HA -0.324 3.996 4.320 -0.001 0.000 0.218 115 A C 2.373 179.892 177.584 -0.108 0.000 1.188 115 A CA 2.492 54.495 52.037 -0.057 0.000 0.631 115 A CB -0.565 18.430 19.000 -0.008 0.000 0.822 115 A HN 0.559 nan 8.150 nan 0.000 0.447 116 K N -0.005 120.313 120.400 -0.135 0.000 2.026 116 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 116 K C 1.962 178.426 176.600 -0.226 0.000 1.048 116 K CA 1.978 58.176 56.287 -0.149 0.000 0.929 116 K CB -0.408 32.029 32.500 -0.106 0.000 0.713 116 K HN 0.466 nan 8.250 nan 0.000 0.439 117 V N -0.851 118.831 119.914 -0.387 0.000 2.515 117 V HA -0.152 3.967 4.120 -0.001 0.000 0.250 117 V C 2.133 178.127 176.094 -0.167 0.000 1.058 117 V CA 1.324 63.429 62.300 -0.325 0.000 1.064 117 V CB -0.565 30.891 31.823 -0.612 0.000 0.675 117 V HN 0.252 nan 8.190 nan 0.000 0.461 118 I N 1.330 121.794 120.570 -0.176 0.000 2.179 118 I HA -0.194 3.976 4.170 -0.001 0.000 0.242 118 I C 2.999 179.058 176.117 -0.096 0.000 1.088 118 I CA 1.793 63.029 61.300 -0.106 0.000 1.357 118 I CB -0.695 37.250 38.000 -0.092 0.000 1.051 118 I HN 0.404 nan 8.210 nan 0.000 0.409 119 A N 0.458 123.211 122.820 -0.112 0.000 1.902 119 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 119 A C 2.189 179.687 177.584 -0.143 0.000 1.181 119 A CA 1.829 53.804 52.037 -0.103 0.000 0.623 119 A CB -0.551 18.395 19.000 -0.090 0.000 0.818 119 A HN 0.485 nan 8.150 nan 0.000 0.443 120 E N -1.570 118.495 120.200 -0.226 0.000 2.112 120 E HA -0.095 4.254 4.350 -0.001 0.000 0.190 120 E C 1.334 177.632 176.600 -0.503 0.000 0.979 120 E CA 1.065 57.224 56.400 -0.402 0.000 0.814 120 E CB -0.093 29.266 29.700 -0.569 0.000 0.762 120 E HN 0.739 nan 8.360 nan 0.000 0.460 121 H N -1.103 117.922 119.070 -0.075 0.000 2.986 121 H HA 0.227 4.782 4.556 -0.001 0.000 0.267 121 H C 1.255 176.553 175.328 -0.051 0.000 1.072 121 H CA 0.565 56.578 56.048 -0.058 0.000 1.202 121 H CB 1.064 30.787 29.762 -0.065 0.000 1.535 121 H HN 0.216 nan 8.280 nan 0.000 0.522 122 G N 2.573 111.383 108.800 0.018 0.000 2.583 122 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.292 122 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.292 122 G C 0.765 175.666 174.900 0.001 0.000 1.203 122 G CA 0.708 45.806 45.100 -0.004 0.000 0.987 122 G HN 0.489 nan 8.290 nan 0.000 0.554 123 D N 0.863 121.265 120.400 0.004 0.000 2.319 123 D HA 0.116 4.756 4.640 -0.001 0.000 0.230 123 D C 1.675 177.991 176.300 0.025 0.000 1.094 123 D CA 0.819 54.819 54.000 0.000 0.000 0.856 123 D CB 0.020 40.819 40.800 -0.002 0.000 0.915 123 D HN 0.580 nan 8.370 nan 0.000 0.517 124 K N -0.404 120.018 120.400 0.036 0.000 2.362 124 K HA 0.047 4.367 4.320 -0.001 0.000 0.200 124 K C 0.244 176.848 176.600 0.007 0.000 1.046 124 K CA 0.454 56.760 56.287 0.032 0.000 0.952 124 K CB 0.275 32.788 32.500 0.023 0.000 0.753 124 K HN 0.204 nan 8.250 nan 0.000 0.466 125 I N 0.958 121.524 120.570 -0.007 0.000 2.362 125 I HA 0.317 4.487 4.170 -0.001 0.000 0.289 125 I C -0.206 175.876 176.117 -0.059 0.000 0.994 125 I CA -0.818 60.461 61.300 -0.035 0.000 1.158 125 I CB 0.998 38.965 38.000 -0.054 0.000 1.315 125 I HN -0.141 nan 8.210 nan 0.000 0.451 126 A N 6.381 129.170 122.820 -0.051 0.000 2.380 126 A HA 0.855 5.174 4.320 -0.001 0.000 0.315 126 A C -0.853 176.711 177.584 -0.034 0.000 1.101 126 A CA -0.559 51.429 52.037 -0.082 0.000 0.771 126 A CB 1.784 20.741 19.000 -0.072 0.000 1.287 126 A HN 0.393 nan 8.150 nan 0.000 0.436 127 V N 1.028 120.926 119.914 -0.026 0.000 2.495 127 V HA 0.623 4.742 4.120 -0.001 0.000 0.298 127 V C 0.827 176.999 176.094 0.130 0.000 1.031 127 V CA -0.217 62.129 62.300 0.077 0.000 0.871 127 V CB 1.638 33.543 31.823 0.136 0.000 0.988 127 V HN 1.171 nan 8.190 nan 0.000 0.432 128 G N 4.655 113.516 108.800 0.102 0.000 2.353 128 G HA2 0.619 4.579 3.960 -0.001 0.000 0.284 128 G HA3 0.619 4.579 3.960 -0.001 0.000 0.284 128 G C -0.846 174.099 174.900 0.076 0.000 1.172 128 G CA -0.440 44.711 45.100 0.085 0.000 0.854 128 G HN 0.601 nan 8.290 nan 0.000 0.485 129 L N 2.160 123.412 121.223 0.049 0.000 2.305 129 L HA 0.342 4.681 4.340 -0.001 0.000 0.284 129 L C -0.988 175.877 176.870 -0.008 0.000 1.013 129 L CA -0.854 53.989 54.840 0.004 0.000 0.819 129 L CB 2.054 44.081 42.059 -0.053 0.000 1.227 129 L HN 0.349 nan 8.230 nan 0.000 0.417 130 D N 2.798 123.197 120.400 -0.002 0.000 2.454 130 D HA 0.350 4.989 4.640 -0.001 0.000 0.225 130 D C -0.631 175.660 176.300 -0.015 0.000 1.081 130 D CA -0.015 53.985 54.000 -0.001 0.000 0.864 130 D CB 1.743 42.556 40.800 0.022 0.000 1.040 130 D HN 0.033 nan 8.370 nan 0.000 0.517 131 V N 2.993 122.889 119.914 -0.030 0.000 2.394 131 V HA 0.415 4.534 4.120 -0.001 0.000 0.282 131 V C 0.356 176.433 176.094 -0.028 0.000 1.031 131 V CA -0.854 61.419 62.300 -0.045 0.000 0.881 131 V CB 1.478 33.255 31.823 -0.077 0.000 0.982 131 V HN 0.363 nan 8.190 nan 0.000 0.451 132 R N 3.527 124.014 120.500 -0.021 0.000 2.335 132 R HA 0.554 4.894 4.340 -0.001 0.000 0.302 132 R C 0.960 177.253 176.300 -0.012 0.000 1.147 132 R CA 0.690 56.785 56.100 -0.009 0.000 1.111 132 R CB 0.480 30.780 30.300 -0.000 0.000 1.122 132 R HN 1.063 nan 8.270 nan 0.000 0.557 133 G N 2.132 110.924 108.800 -0.013 0.000 2.687 133 G HA2 -0.449 3.511 3.960 -0.001 0.000 0.303 133 G HA3 -0.449 3.511 3.960 -0.001 0.000 0.303 133 G C 0.586 175.474 174.900 -0.020 0.000 1.209 133 G CA 0.751 45.847 45.100 -0.007 0.000 0.968 133 G HN 0.618 nan 8.290 nan 0.000 0.549 134 T N -1.651 112.899 114.554 -0.008 0.000 3.085 134 T HA 0.533 4.883 4.350 -0.001 0.000 0.264 134 T C 0.566 175.246 174.700 -0.033 0.000 1.019 134 T CA 1.212 63.298 62.100 -0.022 0.000 0.910 134 T CB 0.530 69.432 68.868 0.057 0.000 1.059 134 T HN 0.783 nan 8.240 nan 0.000 0.542 135 T N 2.759 117.299 114.554 -0.024 0.000 2.824 135 T HA 0.644 4.994 4.350 -0.001 0.000 0.280 135 T C -0.297 174.388 174.700 -0.024 0.000 0.995 135 T CA -0.665 61.426 62.100 -0.016 0.000 1.009 135 T CB 1.509 70.376 68.868 -0.001 0.000 0.955 135 T HN 0.220 nan 8.240 nan 0.000 0.452 136 L N 3.128 124.339 121.223 -0.020 0.000 2.343 136 L HA 0.638 4.977 4.340 -0.001 0.000 0.275 136 L C 0.505 177.377 176.870 0.003 0.000 1.056 136 L CA -1.010 53.820 54.840 -0.016 0.000 0.804 136 L CB 0.894 42.942 42.059 -0.018 0.000 1.203 136 L HN 0.334 nan 8.230 nan 0.000 0.440 137 R N 1.038 121.543 120.500 0.010 0.000 2.807 137 R HA 0.743 5.083 4.340 -0.001 0.000 0.276 137 R C -0.389 175.931 176.300 0.032 0.000 0.979 137 R CA -0.705 55.407 56.100 0.020 0.000 0.928 137 R CB 2.180 32.491 30.300 0.018 0.000 1.191 137 R HN 0.807 nan 8.270 nan 0.000 0.471 138 G N -0.093 108.730 108.800 0.038 0.000 3.015 138 G HA2 0.217 4.177 3.960 -0.001 0.000 0.281 138 G HA3 0.217 4.177 3.960 -0.001 0.000 0.281 138 G C -0.132 174.800 174.900 0.054 0.000 1.386 138 G CA -0.432 44.698 45.100 0.051 0.000 0.959 138 G HN 0.435 nan 8.290 nan 0.000 0.522 139 N N -0.271 118.470 118.700 0.067 0.000 2.230 139 N HA 0.114 4.853 4.740 -0.001 0.000 0.202 139 N C 1.130 176.662 175.510 0.037 0.000 1.119 139 N CA 0.090 53.187 53.050 0.079 0.000 0.851 139 N CB 0.942 39.507 38.487 0.131 0.000 0.990 139 N HN 0.600 nan 8.380 nan 0.000 0.497 140 G N -0.593 108.239 108.800 0.053 0.000 2.559 140 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.235 140 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.235 140 G C 0.341 175.288 174.900 0.078 0.000 1.266 140 G CA -0.399 44.757 45.100 0.094 0.000 0.847 140 G HN 0.327 nan 8.290 nan 0.000 0.583 141 W N 0.006 121.325 121.300 0.031 0.000 2.848 141 W HA 0.176 4.834 4.660 -0.003 0.000 0.241 141 W C 1.553 178.082 176.519 0.015 0.000 1.289 141 W CA 0.650 58.008 57.345 0.023 0.000 1.396 141 W CB 0.429 29.898 29.460 0.016 0.000 1.138 141 W HN 0.412 nan 8.180 nan 0.000 0.677 142 T N 0.173 114.840 114.554 0.188 0.000 2.906 142 T HA 0.270 4.619 4.350 -0.001 0.000 0.302 142 T C -0.463 174.278 174.700 0.069 0.000 1.002 142 T CA -0.943 61.227 62.100 0.117 0.000 0.988 142 T CB 0.435 69.365 68.868 0.104 0.000 0.972 142 T HN -0.096 nan 8.240 nan 0.000 0.447 143 R N 4.665 125.191 120.500 0.044 0.000 2.633 143 R HA 0.043 4.382 4.340 -0.001 0.000 0.357 143 R C 0.004 176.322 176.300 0.031 0.000 0.923 143 R CA 0.418 56.533 56.100 0.026 0.000 1.046 143 R CB -0.221 30.086 30.300 0.012 0.000 0.924 143 R HN 0.568 nan 8.270 nan 0.000 0.413 144 D N 2.268 122.689 120.400 0.035 0.000 2.447 144 D HA 0.478 5.118 4.640 -0.001 0.000 0.265 144 D C 0.499 176.816 176.300 0.029 0.000 1.250 144 D CA 0.048 54.070 54.000 0.036 0.000 1.046 144 D CB 1.206 42.032 40.800 0.044 0.000 1.095 144 D HN 0.677 nan 8.370 nan 0.000 0.555 145 G N -2.594 106.223 108.800 0.029 0.000 2.554 145 G HA2 0.603 4.563 3.960 -0.001 0.000 0.306 145 G HA3 0.603 4.563 3.960 -0.001 0.000 0.306 145 G C -1.188 173.726 174.900 0.023 0.000 1.320 145 G CA -0.205 44.908 45.100 0.022 0.000 0.800 145 G HN 0.707 nan 8.290 nan 0.000 0.481 146 G N -0.997 107.813 108.800 0.016 0.000 2.361 146 G HA2 0.476 4.435 3.960 -0.001 0.000 0.299 146 G HA3 0.476 4.435 3.960 -0.001 0.000 0.299 146 G C -2.041 172.863 174.900 0.006 0.000 1.544 146 G CA -0.271 44.838 45.100 0.015 0.000 0.860 146 G HN 0.772 nan 8.290 nan 0.000 0.610 147 D N 0.062 120.469 120.400 0.012 0.000 2.308 147 D HA 0.353 4.992 4.640 -0.001 0.000 0.251 147 D C 1.719 178.005 176.300 -0.024 0.000 1.127 147 D CA -0.595 53.413 54.000 0.014 0.000 0.876 147 D CB 1.371 42.200 40.800 0.049 0.000 1.176 147 D HN 0.310 nan 8.370 nan 0.000 0.446 148 L N 4.966 126.136 121.223 -0.087 0.000 1.990 148 L HA -0.205 4.134 4.340 -0.001 0.000 0.213 148 L C 1.203 177.920 176.870 -0.255 0.000 1.072 148 L CA 1.845 56.545 54.840 -0.233 0.000 0.755 148 L CB -0.815 41.004 42.059 -0.400 0.000 0.889 148 L HN 0.661 nan 8.230 nan 0.000 0.432 149 Y N 0.160 120.431 120.300 -0.049 0.000 2.263 149 Y HA -0.112 4.438 4.550 -0.001 0.000 0.292 149 Y C 2.526 178.403 175.900 -0.038 0.000 1.130 149 Y CA 1.459 59.529 58.100 -0.050 0.000 1.179 149 Y CB -0.482 37.956 38.460 -0.036 0.000 0.998 149 Y HN 0.331 nan 8.280 nan 0.000 0.532 150 E N -0.603 119.669 120.200 0.120 0.000 2.077 150 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 150 E C 1.995 178.617 176.600 0.036 0.000 0.989 150 E CA 1.849 58.289 56.400 0.068 0.000 0.800 150 E CB -0.322 29.411 29.700 0.055 0.000 0.746 150 E HN 0.379 nan 8.360 nan 0.000 0.452 151 T N 1.455 116.012 114.554 0.006 0.000 2.777 151 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 151 T C 1.971 176.657 174.700 -0.023 0.000 1.040 151 T CA 0.659 62.757 62.100 -0.005 0.000 1.141 151 T CB -0.135 68.719 68.868 -0.022 0.000 0.868 151 T HN 0.054 nan 8.240 nan 0.000 0.444 152 L N 0.786 121.954 121.223 -0.092 0.000 2.046 152 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 152 L C 2.536 179.399 176.870 -0.012 0.000 1.077 152 L CA 1.400 56.146 54.840 -0.155 0.000 0.747 152 L CB -0.451 41.462 42.059 -0.243 0.000 0.896 152 L HN 0.219 nan 8.230 nan 0.000 0.432 153 D N -0.137 120.278 120.400 0.026 0.000 2.104 153 D HA -0.247 4.392 4.640 -0.001 0.000 0.194 153 D C 2.340 178.674 176.300 0.056 0.000 0.994 153 D CA 1.347 55.377 54.000 0.051 0.000 0.830 153 D CB 0.041 40.873 40.800 0.053 0.000 0.959 153 D HN 0.027 nan 8.370 nan 0.000 0.452 154 R N -0.362 120.170 120.500 0.052 0.000 2.073 154 R HA -0.092 4.248 4.340 -0.001 0.000 0.234 154 R C 2.509 178.852 176.300 0.072 0.000 1.134 154 R CA 1.096 57.229 56.100 0.055 0.000 0.952 154 R CB -0.335 29.995 30.300 0.050 0.000 0.850 154 R HN 0.275 nan 8.270 nan 0.000 0.433 155 L N 0.807 122.092 121.223 0.103 0.000 2.056 155 L HA -0.196 4.143 4.340 -0.001 0.000 0.207 155 L C 2.159 179.130 176.870 0.170 0.000 1.078 155 L CA 1.029 55.962 54.840 0.156 0.000 0.749 155 L CB -0.646 41.582 42.059 0.282 0.000 0.901 155 L HN 0.235 nan 8.230 nan 0.000 0.433 156 N N 0.600 119.419 118.700 0.199 0.000 2.021 156 N HA -0.211 4.529 4.740 -0.001 0.000 0.198 156 N C 1.667 177.227 175.510 0.083 0.000 1.041 156 N CA 1.440 54.584 53.050 0.157 0.000 0.862 156 N CB -0.275 38.285 38.487 0.123 0.000 1.048 156 N HN 0.289 nan 8.380 nan 0.000 0.427 157 K N 0.993 121.432 120.400 0.065 0.000 2.365 157 K HA -0.028 4.292 4.320 -0.001 0.000 0.199 157 K C 1.299 177.917 176.600 0.030 0.000 1.045 157 K CA 0.535 56.847 56.287 0.041 0.000 0.962 157 K CB -0.020 32.502 32.500 0.036 0.000 0.759 157 K HN 0.442 nan 8.250 nan 0.000 0.469 158 E N -0.063 120.158 120.200 0.034 0.000 2.502 158 E HA -0.008 4.342 4.350 -0.001 0.000 0.194 158 E C 0.651 177.249 176.600 -0.002 0.000 1.062 158 E CA 0.258 56.666 56.400 0.015 0.000 0.867 158 E CB 0.173 29.883 29.700 0.017 0.000 0.888 158 E HN 0.462 nan 8.360 nan 0.000 0.510 159 G N 1.401 110.203 108.800 0.004 0.000 2.132 159 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.234 159 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.234 159 G C 0.338 175.212 174.900 -0.042 0.000 0.989 159 G CA 0.001 45.092 45.100 -0.015 0.000 0.676 159 G HN 0.397 nan 8.290 nan 0.000 0.522 160 C N 0.912 120.186 119.300 -0.044 0.000 2.611 160 C HA 0.544 5.003 4.460 -0.001 0.000 0.416 160 C C 2.067 176.923 174.990 -0.223 0.000 1.366 160 C CA 0.870 59.812 59.018 -0.127 0.000 1.761 160 C CB 0.138 27.808 27.740 -0.117 0.000 2.619 160 C HN 1.351 nan 8.230 nan 0.000 0.606 161 A N 5.352 128.030 122.820 -0.237 0.000 2.147 161 A HA 0.339 4.658 4.320 -0.001 0.000 0.211 161 A C 0.917 178.338 177.584 -0.272 0.000 1.160 161 A CA 0.431 52.350 52.037 -0.196 0.000 0.781 161 A CB 0.051 18.985 19.000 -0.111 0.000 0.842 161 A HN 0.909 nan 8.150 nan 0.000 0.475 162 R N -1.697 118.523 120.500 -0.466 0.000 2.644 162 R HA 0.445 4.784 4.340 -0.001 0.000 0.257 162 R C -2.282 173.651 176.300 -0.611 0.000 1.082 162 R CA -0.561 55.290 56.100 -0.414 0.000 0.927 162 R CB 0.682 30.861 30.300 -0.201 0.000 1.258 162 R HN 0.180 nan 8.270 nan 0.000 0.459 163 Y N 1.443 121.721 120.300 -0.037 0.000 2.429 163 Y HA 0.536 5.085 4.550 -0.001 0.000 0.342 163 Y C -0.238 175.628 175.900 -0.057 0.000 1.004 163 Y CA -0.883 57.193 58.100 -0.040 0.000 1.075 163 Y CB 2.304 40.740 38.460 -0.040 0.000 1.214 163 Y HN 0.159 nan 8.280 nan 0.000 0.455 164 V N 3.978 123.956 119.914 0.106 0.000 2.357 164 V HA 0.437 4.556 4.120 -0.001 0.000 0.284 164 V C -0.596 175.513 176.094 0.025 0.000 1.018 164 V CA -0.836 61.476 62.300 0.020 0.000 0.841 164 V CB 1.298 33.116 31.823 -0.009 0.000 0.991 164 V HN 0.546 nan 8.190 nan 0.000 0.437 165 V N 4.357 124.266 119.914 -0.009 0.000 2.417 165 V HA 0.547 4.667 4.120 -0.001 0.000 0.291 165 V C 0.203 176.272 176.094 -0.041 0.000 1.024 165 V CA -0.162 62.123 62.300 -0.026 0.000 0.861 165 V CB 2.025 33.824 31.823 -0.039 0.000 0.985 165 V HN 0.939 nan 8.190 nan 0.000 0.436 166 T N 3.281 117.814 114.554 -0.035 0.000 2.824 166 T HA 0.280 4.630 4.350 -0.001 0.000 0.282 166 T C -0.697 173.982 174.700 -0.035 0.000 0.993 166 T CA -0.444 61.635 62.100 -0.035 0.000 0.967 166 T CB 1.547 70.404 68.868 -0.018 0.000 0.960 166 T HN 0.699 nan 8.240 nan 0.000 0.441 167 D N 2.711 123.088 120.400 -0.039 0.000 2.325 167 D HA 0.144 4.784 4.640 -0.001 0.000 0.251 167 D C 0.228 176.514 176.300 -0.023 0.000 1.196 167 D CA -0.439 53.541 54.000 -0.034 0.000 0.866 167 D CB 0.668 41.445 40.800 -0.039 0.000 1.101 167 D HN 0.213 nan 8.370 nan 0.000 0.476 168 I N 2.964 123.529 120.570 -0.008 0.000 4.018 168 I HA 0.164 4.333 4.170 -0.001 0.000 0.337 168 I C 1.081 177.216 176.117 0.029 0.000 1.327 168 I CA -0.131 61.178 61.300 0.014 0.000 1.100 168 I CB -0.865 37.145 38.000 0.017 0.000 1.025 168 I HN 0.311 nan 8.210 nan 0.000 0.396 178 N N 1.716 120.397 118.700 -0.032 0.000 2.807 178 N HA 0.135 4.874 4.740 -0.001 0.000 0.259 178 N C 0.791 176.286 175.510 -0.026 0.000 1.149 178 N CA -0.049 52.985 53.050 -0.026 0.000 1.042 178 N CB 0.109 38.579 38.487 -0.028 0.000 1.367 178 N HN 0.420 nan 8.380 nan 0.000 0.516 179 L N 1.076 122.286 121.223 -0.021 0.000 2.191 179 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 179 L C 2.187 179.048 176.870 -0.016 0.000 1.103 179 L CA 0.959 55.787 54.840 -0.020 0.000 0.769 179 L CB -0.144 41.904 42.059 -0.018 0.000 0.908 179 L HN 0.543 nan 8.230 nan 0.000 0.438 180 E N 0.826 121.018 120.200 -0.012 0.000 2.031 180 E HA -0.281 4.069 4.350 -0.001 0.000 0.193 180 E C 2.226 178.820 176.600 -0.010 0.000 0.994 180 E CA 1.311 57.708 56.400 -0.006 0.000 0.800 180 E CB -0.098 29.601 29.700 -0.002 0.000 0.752 180 E HN 0.285 nan 8.360 nan 0.000 0.447 181 L N 1.075 122.286 121.223 -0.020 0.000 2.012 181 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 181 L C 2.222 179.066 176.870 -0.043 0.000 1.073 181 L CA 1.661 56.480 54.840 -0.036 0.000 0.748 181 L CB -0.591 41.441 42.059 -0.044 0.000 0.891 181 L HN 0.281 nan 8.230 nan 0.000 0.431 182 L N -0.475 120.727 121.223 -0.036 0.000 2.012 182 L HA -0.275 4.064 4.340 -0.001 0.000 0.210 182 L C 2.706 179.562 176.870 -0.023 0.000 1.073 182 L CA 1.951 56.770 54.840 -0.034 0.000 0.748 182 L CB -0.681 41.359 42.059 -0.032 0.000 0.891 182 L HN 0.329 nan 8.230 nan 0.000 0.431 183 K N -0.114 120.277 120.400 -0.014 0.000 2.097 183 K HA -0.163 4.157 4.320 -0.001 0.000 0.205 183 K C 1.935 178.539 176.600 0.008 0.000 1.050 183 K CA 1.249 57.534 56.287 -0.003 0.000 0.938 183 K CB 0.040 32.540 32.500 0.000 0.000 0.718 183 K HN 0.278 nan 8.250 nan 0.000 0.442 184 N N 0.434 119.139 118.700 0.009 0.000 2.166 184 N HA -0.129 4.611 4.740 -0.001 0.000 0.186 184 N C 1.740 177.259 175.510 0.015 0.000 1.019 184 N CA 1.058 54.132 53.050 0.039 0.000 0.856 184 N CB -0.137 38.376 38.487 0.043 0.000 0.993 184 N HN 0.017 nan 8.380 nan 0.000 0.426 185 V N 0.379 120.263 119.914 -0.049 0.000 2.407 185 V HA -0.167 3.953 4.120 -0.001 0.000 0.245 185 V C 2.483 178.555 176.094 -0.037 0.000 1.041 185 V CA 0.906 63.148 62.300 -0.097 0.000 1.040 185 V CB -0.630 31.113 31.823 -0.133 0.000 0.671 185 V HN 0.311 nan 8.190 nan 0.000 0.455 186 C N 0.758 120.053 119.300 -0.008 0.000 2.403 186 C HA -0.195 4.265 4.460 -0.001 0.000 0.277 186 C C 3.084 178.090 174.990 0.027 0.000 1.248 186 C CA 1.091 60.118 59.018 0.016 0.000 1.762 186 C CB -1.369 26.378 27.740 0.011 0.000 2.014 186 C HN 0.632 nan 8.230 nan 0.000 0.486 187 A N -0.273 122.568 122.820 0.035 0.000 2.015 187 A HA 0.194 4.514 4.320 -0.001 0.000 0.219 187 A C 2.125 179.746 177.584 0.062 0.000 1.163 187 A CA 1.753 53.819 52.037 0.048 0.000 0.646 187 A CB -0.462 18.573 19.000 0.058 0.000 0.806 187 A HN 0.615 nan 8.150 nan 0.000 0.448 188 A N -1.940 120.924 122.820 0.073 0.000 2.308 188 A HA 0.461 4.781 4.320 -0.001 0.000 0.217 188 A C 0.778 178.393 177.584 0.050 0.000 1.216 188 A CA 0.996 53.088 52.037 0.090 0.000 0.864 188 A CB -0.132 18.958 19.000 0.151 0.000 0.902 188 A HN 0.401 nan 8.150 nan 0.000 0.499 189 T N -0.759 113.826 114.554 0.053 0.000 2.942 189 T HA 0.362 4.711 4.350 -0.001 0.000 0.327 189 T C -1.194 173.558 174.700 0.087 0.000 1.360 189 T CA 0.057 62.212 62.100 0.091 0.000 1.055 189 T CB 1.322 70.291 68.868 0.168 0.000 1.261 189 T HN 0.203 nan 8.240 nan 0.000 0.485 190 D N 1.838 122.290 120.400 0.086 0.000 2.342 190 D HA 0.126 4.765 4.640 -0.001 0.000 0.221 190 D C 0.353 176.689 176.300 0.060 0.000 1.101 190 D CA -0.264 53.772 54.000 0.061 0.000 0.837 190 D CB 0.240 41.066 40.800 0.042 0.000 0.938 190 D HN 0.179 nan 8.370 nan 0.000 0.508 191 R N 1.562 122.120 120.500 0.097 0.000 2.540 191 R HA 0.429 4.769 4.340 -0.001 0.000 0.287 191 R C -2.451 173.884 176.300 0.059 0.000 0.980 191 R CA -2.190 53.940 56.100 0.050 0.000 0.966 191 R CB 0.199 30.498 30.300 -0.002 0.000 1.106 191 R HN 0.062 nan 8.270 nan 0.000 0.480 192 P HA 0.021 nan 4.420 nan 0.000 0.267 192 P C -0.414 176.903 177.300 0.028 0.000 1.200 192 P CA -0.050 63.052 63.100 0.003 0.000 0.772 192 P CB 0.627 32.309 31.700 -0.031 0.000 0.855 193 V N 3.739 123.672 119.914 0.032 0.000 2.487 193 V HA 0.206 4.325 4.120 -0.001 0.000 0.298 193 V C 0.242 176.322 176.094 -0.023 0.000 1.028 193 V CA -0.730 61.599 62.300 0.048 0.000 0.860 193 V CB 2.194 34.047 31.823 0.051 0.000 0.991 193 V HN 0.253 nan 8.190 nan 0.000 0.427 194 V N 4.385 124.272 119.914 -0.046 0.000 2.394 194 V HA 0.664 4.783 4.120 -0.001 0.000 0.282 194 V C 0.593 176.632 176.094 -0.092 0.000 1.031 194 V CA -0.566 61.671 62.300 -0.105 0.000 0.881 194 V CB 1.660 33.383 31.823 -0.167 0.000 0.982 194 V HN 0.975 nan 8.190 nan 0.000 0.451 195 A N 3.849 126.609 122.820 -0.100 0.000 2.366 195 A HA 0.641 4.961 4.320 -0.001 0.000 0.272 195 A C 0.256 177.770 177.584 -0.117 0.000 1.135 195 A CA -0.071 51.912 52.037 -0.090 0.000 0.804 195 A CB 0.715 19.669 19.000 -0.076 0.000 1.064 195 A HN 0.765 nan 8.150 nan 0.000 0.499 196 S N 1.517 117.155 115.700 -0.104 0.000 2.605 196 S HA 0.696 5.166 4.470 -0.001 0.000 0.308 196 S C -0.041 174.510 174.600 -0.083 0.000 1.113 196 S CA 0.559 58.686 58.200 -0.121 0.000 1.049 196 S CB 0.430 63.547 63.200 -0.139 0.000 1.001 196 S HN 2.621 nan 8.310 nan 0.000 0.480 197 G N 2.480 111.235 108.800 -0.075 0.000 2.692 197 G HA2 0.388 4.347 3.960 -0.001 0.000 0.686 197 G HA3 0.388 4.347 3.960 -0.001 0.000 0.686 197 G C 0.725 175.593 174.900 -0.054 0.000 1.243 197 G CA 0.191 45.257 45.100 -0.057 0.000 0.782 197 G HN 2.107 nan 8.290 nan 0.000 0.625 198 G N -1.889 106.880 108.800 -0.052 0.000 2.213 198 G HA2 0.012 3.972 3.960 -0.001 0.000 0.236 198 G HA3 0.012 3.972 3.960 -0.001 0.000 0.236 198 G C 0.664 175.554 174.900 -0.016 0.000 0.991 198 G CA 0.693 45.765 45.100 -0.047 0.000 0.629 198 G HN 2.022 nan 8.290 nan 0.000 0.517 199 V N 2.556 122.471 119.914 0.001 0.000 2.415 199 V HA 0.478 4.598 4.120 -0.001 0.000 0.267 199 V C 1.270 177.409 176.094 0.074 0.000 1.042 199 V CA 1.209 63.538 62.300 0.048 0.000 1.000 199 V CB 1.176 33.042 31.823 0.071 0.000 1.015 199 V HN 0.956 nan 8.190 nan 0.000 0.478 200 S N 1.714 117.467 115.700 0.089 0.000 2.733 200 S HA 0.316 4.786 4.470 -0.001 0.000 0.247 200 S C 0.301 174.989 174.600 0.148 0.000 1.043 200 S CA 0.158 58.402 58.200 0.074 0.000 1.066 200 S CB 0.437 63.654 63.200 0.029 0.000 1.045 200 S HN 0.853 nan 8.310 nan 0.000 0.586 201 S N 0.044 115.891 115.700 0.245 0.000 2.625 201 S HA 0.598 5.067 4.470 -0.001 0.000 0.271 201 S C 0.256 174.952 174.600 0.160 0.000 1.161 201 S CA -0.978 57.377 58.200 0.259 0.000 0.820 201 S CB 0.392 63.660 63.200 0.112 0.000 1.137 201 S HN 0.089 nan 8.310 nan 0.000 0.470 202 L N 0.632 121.856 121.223 0.002 0.000 2.275 202 L HA -0.026 4.314 4.340 -0.001 0.000 0.215 202 L C 1.603 178.399 176.870 -0.124 0.000 1.119 202 L CA 1.162 55.859 54.840 -0.239 0.000 0.790 202 L CB -0.726 41.181 42.059 -0.253 0.000 0.919 202 L HN 0.698 nan 8.230 nan 0.000 0.443 203 D N 0.315 120.687 120.400 -0.045 0.000 2.104 203 D HA -0.198 4.442 4.640 -0.001 0.000 0.194 203 D C 1.741 178.020 176.300 -0.036 0.000 0.994 203 D CA 1.304 55.284 54.000 -0.032 0.000 0.830 203 D CB -0.092 40.704 40.800 -0.007 0.000 0.959 203 D HN 0.249 nan 8.370 nan 0.000 0.452 204 D N -0.199 120.189 120.400 -0.021 0.000 2.144 204 D HA -0.094 4.546 4.640 -0.001 0.000 0.199 204 D C 2.223 178.496 176.300 -0.046 0.000 0.984 204 D CA 0.405 54.394 54.000 -0.019 0.000 0.834 204 D CB -0.297 40.510 40.800 0.011 0.000 0.955 204 D HN 0.237 nan 8.370 nan 0.000 0.465 205 L N 0.242 121.415 121.223 -0.083 0.000 2.056 205 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 205 L C 2.581 179.393 176.870 -0.096 0.000 1.078 205 L CA 1.115 55.886 54.840 -0.114 0.000 0.749 205 L CB -0.123 41.810 42.059 -0.210 0.000 0.901 205 L HN -0.056 nan 8.230 nan 0.000 0.433 206 R N -0.361 120.083 120.500 -0.093 0.000 2.075 206 R HA -0.119 4.220 4.340 -0.001 0.000 0.232 206 R C 2.426 178.695 176.300 -0.052 0.000 1.126 206 R CA 1.208 57.266 56.100 -0.071 0.000 0.963 206 R CB -0.523 29.737 30.300 -0.066 0.000 0.858 206 R HN 0.342 nan 8.270 nan 0.000 0.435 207 A N 1.450 124.242 122.820 -0.045 0.000 1.892 207 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 207 A C 2.168 179.731 177.584 -0.036 0.000 1.188 207 A CA 1.528 53.544 52.037 -0.035 0.000 0.631 207 A CB -0.594 18.389 19.000 -0.028 0.000 0.822 207 A HN 0.204 nan 8.150 nan 0.000 0.447 208 I N -0.353 120.191 120.570 -0.043 0.000 2.252 208 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 208 I C 2.917 179.007 176.117 -0.045 0.000 1.102 208 I CA 1.015 62.288 61.300 -0.045 0.000 1.385 208 I CB -0.348 37.620 38.000 -0.052 0.000 1.064 208 I HN 0.344 nan 8.210 nan 0.000 0.414 209 A N 0.914 123.703 122.820 -0.051 0.000 2.024 209 A HA -0.145 4.175 4.320 -0.001 0.000 0.220 209 A C 2.372 179.934 177.584 -0.035 0.000 1.164 209 A CA 1.768 53.777 52.037 -0.046 0.000 0.643 209 A CB -1.351 17.617 19.000 -0.053 0.000 0.806 209 A HN 0.498 nan 8.150 nan 0.000 0.451 210 G N -0.618 108.163 108.800 -0.033 0.000 2.471 210 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.219 210 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.219 210 G C 1.260 176.147 174.900 -0.021 0.000 1.125 210 G CA 0.786 45.871 45.100 -0.025 0.000 0.775 210 G HN 0.478 nan 8.290 nan 0.000 0.548 211 L N 0.607 121.816 121.223 -0.023 0.000 2.592 211 L HA 0.124 4.464 4.340 -0.001 0.000 0.227 211 L C 2.461 179.320 176.870 -0.018 0.000 1.127 211 L CA -0.410 54.419 54.840 -0.019 0.000 0.884 211 L CB 0.266 42.313 42.059 -0.021 0.000 1.065 211 L HN 0.011 nan 8.230 nan 0.000 0.457 212 V N 1.131 121.032 119.914 -0.020 0.000 2.282 212 V HA -0.205 3.915 4.120 -0.001 0.000 0.249 212 V C -0.104 175.984 176.094 -0.010 0.000 1.057 212 V CA 2.122 64.411 62.300 -0.018 0.000 1.032 212 V CB -1.359 30.452 31.823 -0.020 0.000 0.645 212 V HN 0.404 nan 8.190 nan 0.000 0.447 213 P HA -0.083 nan 4.420 nan 0.000 0.222 213 P C 1.390 178.690 177.300 -0.001 0.000 1.147 213 P CA 1.579 64.676 63.100 -0.004 0.000 0.790 213 P CB -0.120 31.577 31.700 -0.005 0.000 0.780 214 A N -0.812 122.006 122.820 -0.002 0.000 2.119 214 A HA 0.340 4.659 4.320 -0.001 0.000 0.217 214 A C 1.685 179.273 177.584 0.006 0.000 1.153 214 A CA 1.248 53.286 52.037 0.002 0.000 0.692 214 A CB -1.071 17.929 19.000 -0.000 0.000 0.799 214 A HN 0.273 nan 8.150 nan 0.000 0.458 215 G N -2.189 106.613 108.800 0.003 0.000 2.151 215 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.140 215 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.140 215 G C -0.074 174.828 174.900 0.003 0.000 1.020 215 G CA -0.119 44.986 45.100 0.008 0.000 0.688 215 G HN 0.607 nan 8.290 nan 0.000 0.500 216 V N 1.231 121.139 119.914 -0.009 0.000 2.455 216 V HA 0.393 4.512 4.120 -0.001 0.000 0.273 216 V C 1.354 177.430 176.094 -0.031 0.000 1.045 216 V CA 0.855 63.142 62.300 -0.022 0.000 0.976 216 V CB 1.647 33.452 31.823 -0.030 0.000 0.993 216 V HN 0.502 nan 8.190 nan 0.000 0.475 217 E N 3.558 123.732 120.200 -0.044 0.000 2.251 217 E HA 0.288 4.637 4.350 -0.001 0.000 0.194 217 E C 0.746 177.300 176.600 -0.077 0.000 0.964 217 E CA 0.799 57.169 56.400 -0.051 0.000 0.868 217 E CB 0.830 30.497 29.700 -0.055 0.000 0.828 217 E HN 0.834 nan 8.360 nan 0.000 0.481 218 G N -0.237 108.498 108.800 -0.108 0.000 2.550 218 G HA2 0.601 4.561 3.960 -0.001 0.000 0.293 218 G HA3 0.601 4.561 3.960 -0.001 0.000 0.293 218 G C -1.808 173.006 174.900 -0.144 0.000 1.402 218 G CA -0.257 44.759 45.100 -0.140 0.000 0.784 218 G HN 0.198 nan 8.290 nan 0.000 0.482 219 A N -0.107 122.622 122.820 -0.152 0.000 2.381 219 A HA 0.735 5.054 4.320 -0.001 0.000 0.299 219 A C -0.619 176.868 177.584 -0.162 0.000 1.049 219 A CA -0.542 51.411 52.037 -0.139 0.000 0.715 219 A CB 0.886 19.825 19.000 -0.101 0.000 1.222 219 A HN 0.724 nan 8.150 nan 0.000 0.428 220 I N 2.767 123.221 120.570 -0.193 0.000 2.416 220 I HA 0.392 4.562 4.170 -0.001 0.000 0.288 220 I C -0.023 176.014 176.117 -0.133 0.000 1.051 220 I CA -0.491 60.678 61.300 -0.219 0.000 1.375 220 I CB 1.353 39.111 38.000 -0.405 0.000 1.407 220 I HN 0.474 nan 8.210 nan 0.000 0.516 221 V N 2.823 122.674 119.914 -0.104 0.000 2.487 221 V HA 0.910 5.030 4.120 -0.001 0.000 0.298 221 V C 0.019 176.070 176.094 -0.071 0.000 1.028 221 V CA -0.172 62.087 62.300 -0.068 0.000 0.860 221 V CB 1.085 32.890 31.823 -0.029 0.000 0.991 221 V HN 0.871 nan 8.190 nan 0.000 0.427 222 G N 2.863 111.663 108.800 -0.001 0.000 2.449 222 G HA2 0.142 4.101 3.960 -0.001 0.000 0.192 222 G HA3 0.142 4.101 3.960 -0.001 0.000 0.192 222 G C 0.915 175.917 174.900 0.170 0.000 1.776 222 G CA 0.480 45.664 45.100 0.140 0.000 0.699 222 G HN 0.716 nan 8.290 nan 0.000 0.745 223 K N 0.961 121.435 120.400 0.123 0.000 2.071 223 K HA -0.214 4.106 4.320 -0.001 0.000 0.217 223 K C 2.542 179.131 176.600 -0.018 0.000 1.054 223 K CA 2.190 58.532 56.287 0.091 0.000 0.937 223 K CB -0.723 31.814 32.500 0.062 0.000 0.719 223 K HN 0.239 nan 8.250 nan 0.000 0.454 224 A N 1.249 123.982 122.820 -0.145 0.000 1.902 224 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 224 A C 2.444 179.697 177.584 -0.552 0.000 1.181 224 A CA 1.465 53.273 52.037 -0.381 0.000 0.623 224 A CB -0.510 18.163 19.000 -0.545 0.000 0.818 224 A HN 0.364 nan 8.150 nan 0.000 0.443 225 L N -2.120 118.784 121.223 -0.532 0.000 2.056 225 L HA -0.196 4.143 4.340 -0.001 0.000 0.207 225 L C 2.576 179.278 176.870 -0.280 0.000 1.078 225 L CA 1.385 55.897 54.840 -0.546 0.000 0.749 225 L CB -0.590 40.929 42.059 -0.899 0.000 0.901 225 L HN 0.495 nan 8.230 nan 0.000 0.433 226 Y N -0.387 119.819 120.300 -0.157 0.000 2.242 226 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 226 Y C 2.454 178.182 175.900 -0.287 0.000 1.137 226 Y CA 0.992 58.898 58.100 -0.324 0.000 1.181 226 Y CB -0.429 37.456 38.460 -0.959 0.000 0.989 226 Y HN 0.102 nan 8.280 nan 0.000 0.527 227 A N -0.089 122.687 122.820 -0.072 0.000 2.251 227 A HA 0.087 4.407 4.320 -0.001 0.000 0.209 227 A C 0.794 178.351 177.584 -0.045 0.000 1.187 227 A CA 0.027 52.059 52.037 -0.008 0.000 0.823 227 A CB -0.613 18.396 19.000 0.016 0.000 0.846 227 A HN 0.386 nan 8.150 nan 0.000 0.486 228 K N -1.680 118.660 120.400 -0.100 0.000 3.150 228 K HA -0.256 4.063 4.320 -0.001 0.000 0.267 228 K C 1.006 177.533 176.600 -0.120 0.000 1.028 228 K CA 0.259 56.487 56.287 -0.099 0.000 0.753 228 K CB -1.976 30.512 32.500 -0.020 0.000 1.288 228 K HN 0.642 nan 8.250 nan 0.000 0.473 229 A N 0.531 123.202 122.820 -0.248 0.000 1.898 229 A HA 0.086 4.406 4.320 -0.001 0.000 0.216 229 A C 0.720 178.239 177.584 -0.109 0.000 1.181 229 A CA 1.527 53.434 52.037 -0.217 0.000 0.620 229 A CB -0.254 18.544 19.000 -0.337 0.000 0.819 229 A HN 0.495 nan 8.150 nan 0.000 0.442 230 F N -2.972 116.960 119.950 -0.029 0.000 2.664 230 F HA 0.610 5.136 4.527 -0.001 0.000 0.317 230 F C 0.077 175.855 175.800 -0.036 0.000 1.108 230 F CA -0.859 57.122 58.000 -0.032 0.000 0.957 230 F CB 0.470 39.443 39.000 -0.044 0.000 1.365 230 F HN -0.009 nan 8.300 nan 0.000 0.475 231 T N -0.756 113.945 114.554 0.246 0.000 2.849 231 T HA 0.299 4.648 4.350 -0.001 0.000 0.284 231 T C 0.670 175.505 174.700 0.225 0.000 1.004 231 T CA -0.447 61.753 62.100 0.167 0.000 1.021 231 T CB 1.296 70.231 68.868 0.113 0.000 1.013 231 T HN 0.866 nan 8.240 nan 0.000 0.527 232 L N 0.588 121.887 121.223 0.126 0.000 2.109 232 L HA 0.117 4.456 4.340 -0.001 0.000 0.207 232 L C 2.388 179.285 176.870 0.045 0.000 1.086 232 L CA 1.713 56.589 54.840 0.060 0.000 0.760 232 L CB -1.145 40.925 42.059 0.018 0.000 0.910 232 L HN 0.806 nan 8.230 nan 0.000 0.437 233 E N 0.030 120.266 120.200 0.058 0.000 2.077 233 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 233 E C 2.113 178.716 176.600 0.005 0.000 0.989 233 E CA 1.688 58.108 56.400 0.032 0.000 0.800 233 E CB -0.209 29.515 29.700 0.040 0.000 0.746 233 E HN 0.570 nan 8.360 nan 0.000 0.452 234 E N 0.124 120.334 120.200 0.015 0.000 2.110 234 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 234 E C 2.008 178.527 176.600 -0.136 0.000 0.988 234 E CA 0.990 57.372 56.400 -0.031 0.000 0.804 234 E CB -0.144 29.568 29.700 0.019 0.000 0.745 234 E HN 0.300 nan 8.360 nan 0.000 0.458 235 A N 0.989 123.708 122.820 -0.169 0.000 1.873 235 A HA -0.153 4.167 4.320 -0.001 0.000 0.215 235 A C 2.171 179.650 177.584 -0.175 0.000 1.186 235 A CA 0.995 52.846 52.037 -0.311 0.000 0.616 235 A CB -0.663 18.185 19.000 -0.253 0.000 0.823 235 A HN 0.142 nan 8.150 nan 0.000 0.442 236 L N -0.222 120.947 121.223 -0.090 0.000 2.079 236 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 236 L C 2.668 179.504 176.870 -0.056 0.000 1.081 236 L CA 1.414 56.222 54.840 -0.054 0.000 0.752 236 L CB -0.699 41.349 42.059 -0.019 0.000 0.896 236 L HN 0.432 nan 8.230 nan 0.000 0.433 237 E N 0.525 120.688 120.200 -0.061 0.000 2.031 237 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 237 E C 2.299 178.855 176.600 -0.074 0.000 0.994 237 E CA 1.536 57.902 56.400 -0.056 0.000 0.800 237 E CB -0.311 29.358 29.700 -0.050 0.000 0.752 237 E HN 0.497 nan 8.360 nan 0.000 0.447 238 A N 1.346 124.099 122.820 -0.112 0.000 2.121 238 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 238 A C 2.212 179.730 177.584 -0.112 0.000 1.154 238 A CA 1.856 53.817 52.037 -0.127 0.000 0.679 238 A CB -0.619 18.263 19.000 -0.196 0.000 0.795 238 A HN 0.364 nan 8.150 nan 0.000 0.458 239 T N -4.102 110.391 114.554 -0.103 0.000 3.086 239 T HA 0.440 4.789 4.350 -0.001 0.000 0.250 239 T C 0.378 175.046 174.700 -0.053 0.000 1.074 239 T CA 0.672 62.723 62.100 -0.082 0.000 0.988 239 T CB -0.150 68.666 68.868 -0.085 0.000 0.988 239 T HN 1.011 nan 8.240 nan 0.000 0.530 240 S N 0.000 115.672 115.700 -0.047 0.000 2.498 240 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 240 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 240 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517