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 2c38_1_M DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPLAYETFEP DATA SEQUENCE GPPDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 S N 2.749 118.455 115.700 0.010 0.000 2.525 2 S HA 0.906 5.376 4.470 -0.000 0.000 0.278 2 S C -0.739 173.866 174.600 0.009 0.000 1.234 2 S CA 0.290 58.497 58.200 0.011 0.000 1.058 2 S CB 0.917 64.124 63.200 0.011 0.000 0.983 2 S HN 0.886 nan 8.310 nan 0.000 0.495 3 S N 2.707 118.413 115.700 0.010 0.000 2.556 3 S HA 0.505 4.975 4.470 -0.000 0.000 0.271 3 S C -0.686 173.918 174.600 0.007 0.000 1.135 3 S CA -0.960 57.245 58.200 0.007 0.000 0.858 3 S CB 0.766 63.969 63.200 0.005 0.000 1.114 3 S HN 0.665 nan 8.310 nan 0.000 0.468 4 T N 4.118 118.675 114.554 0.004 0.000 2.866 4 T HA 0.229 4.579 4.350 -0.000 0.000 0.293 4 T C -2.158 172.541 174.700 -0.001 0.000 1.005 4 T CA -0.215 61.886 62.100 0.002 0.000 1.162 4 T CB -0.660 68.208 68.868 -0.000 0.000 0.968 4 T HN 0.586 nan 8.240 nan 0.000 0.530 5 P HA 0.126 nan 4.420 nan 0.000 0.266 5 P C 0.687 177.975 177.300 -0.020 0.000 1.215 5 P CA -0.235 62.858 63.100 -0.011 0.000 0.763 5 P CB 0.852 32.544 31.700 -0.013 0.000 0.806 6 S N 2.457 118.143 115.700 -0.024 0.000 2.425 6 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 6 S C 1.148 175.723 174.600 -0.041 0.000 1.024 6 S CA 0.459 58.643 58.200 -0.027 0.000 0.951 6 S CB -0.566 62.620 63.200 -0.023 0.000 0.796 6 S HN 0.526 nan 8.310 nan 0.000 0.498 7 N N 1.188 119.854 118.700 -0.057 0.000 2.214 7 N HA 0.199 4.939 4.740 -0.000 0.000 0.214 7 N C 0.296 175.746 175.510 -0.101 0.000 1.132 7 N CA 0.289 53.291 53.050 -0.080 0.000 0.856 7 N CB -0.901 37.529 38.487 -0.095 0.000 1.020 7 N HN 0.627 nan 8.380 nan 0.000 0.509 8 Q N 0.699 120.451 119.800 -0.080 0.000 2.364 8 Q HA 0.187 4.527 4.340 -0.000 0.000 0.267 8 Q C -0.418 175.555 176.000 -0.044 0.000 0.999 8 Q CA -0.329 55.432 55.803 -0.070 0.000 0.886 8 Q CB -0.479 28.228 28.738 -0.052 0.000 1.243 8 Q HN 0.593 nan 8.270 nan 0.000 0.415 9 N N 0.464 119.151 118.700 -0.021 0.000 2.429 9 N HA 0.316 5.056 4.740 -0.000 0.000 0.271 9 N C -0.043 175.463 175.510 -0.007 0.000 1.272 9 N CA 0.656 53.702 53.050 -0.008 0.000 0.921 9 N CB 0.298 38.803 38.487 0.030 0.000 1.128 9 N HN 0.882 nan 8.380 nan 0.000 0.481 10 I N 4.504 125.065 120.570 -0.013 0.000 2.455 10 I HA 0.180 4.350 4.170 -0.000 0.000 0.303 10 I C 0.597 176.710 176.117 -0.007 0.000 1.180 10 I CA -0.155 61.139 61.300 -0.010 0.000 1.469 10 I CB -1.049 36.944 38.000 -0.013 0.000 1.480 10 I HN 0.710 nan 8.210 nan 0.000 0.669 11 I N 7.748 128.316 120.570 -0.003 0.000 2.436 11 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 11 I C -1.563 174.550 176.117 -0.007 0.000 1.083 11 I CA -1.502 59.797 61.300 -0.003 0.000 1.372 11 I CB 0.989 38.989 38.000 0.001 0.000 1.408 11 I HN 0.524 nan 8.210 nan 0.000 0.516 12 P HA -0.020 nan 4.420 nan 0.000 0.269 12 P C 0.886 178.178 177.300 -0.012 0.000 1.205 12 P CA 0.042 63.136 63.100 -0.010 0.000 0.780 12 P CB 0.493 32.186 31.700 -0.011 0.000 0.858 13 I N 0.322 120.886 120.570 -0.011 0.000 2.118 13 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 13 I C 1.858 177.965 176.117 -0.017 0.000 1.070 13 I CA 1.645 62.939 61.300 -0.011 0.000 1.327 13 I CB -0.885 37.110 38.000 -0.008 0.000 1.034 13 I HN 0.242 nan 8.210 nan 0.000 0.405 14 I N 1.048 121.607 120.570 -0.017 0.000 2.127 14 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 14 I C 2.624 178.722 176.117 -0.031 0.000 1.075 14 I CA 1.811 63.098 61.300 -0.021 0.000 1.334 14 I CB -0.724 37.265 38.000 -0.018 0.000 1.040 14 I HN 0.165 nan 8.210 nan 0.000 0.405 15 K N 1.018 121.399 120.400 -0.031 0.000 2.103 15 K HA -0.258 4.062 4.320 -0.000 0.000 0.207 15 K C 2.235 178.797 176.600 -0.063 0.000 1.048 15 K CA 1.566 57.828 56.287 -0.042 0.000 0.930 15 K CB -0.103 32.379 32.500 -0.031 0.000 0.716 15 K HN 0.193 nan 8.250 nan 0.000 0.444 16 K N 0.636 121.004 120.400 -0.054 0.000 2.032 16 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 16 K C 1.623 178.164 176.600 -0.099 0.000 1.048 16 K CA 2.057 58.303 56.287 -0.068 0.000 0.927 16 K CB 0.035 32.515 32.500 -0.034 0.000 0.712 16 K HN 0.204 nan 8.250 nan 0.000 0.441 17 E N -0.112 120.046 120.200 -0.070 0.000 2.274 17 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 17 E C 1.878 178.418 176.600 -0.101 0.000 0.996 17 E CA 0.842 57.200 56.400 -0.069 0.000 0.840 17 E CB 0.198 29.878 29.700 -0.033 0.000 0.772 17 E HN 0.198 nan 8.360 nan 0.000 0.491 18 S N 0.662 116.300 115.700 -0.103 0.000 2.359 18 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 18 S C 1.974 176.461 174.600 -0.188 0.000 1.035 18 S CA 1.060 59.192 58.200 -0.112 0.000 1.018 18 S CB -0.197 62.949 63.200 -0.089 0.000 0.876 18 S HN 0.239 nan 8.310 nan 0.000 0.448 19 I N 1.007 121.415 120.570 -0.270 0.000 2.286 19 I HA -0.093 4.077 4.170 -0.000 0.000 0.245 19 I C 2.141 177.762 176.117 -0.827 0.000 1.104 19 I CA 0.720 61.711 61.300 -0.515 0.000 1.397 19 I CB -0.531 37.168 38.000 -0.502 0.000 1.072 19 I HN 0.122 nan 8.210 nan 0.000 0.417 20 V N 0.252 119.850 119.914 -0.528 0.000 2.343 20 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 20 V C 2.541 178.521 176.094 -0.190 0.000 1.051 20 V CA 2.095 64.192 62.300 -0.338 0.000 1.036 20 V CB -0.675 31.128 31.823 -0.032 0.000 0.654 20 V HN 0.366 nan 8.190 nan 0.000 0.451 21 S N 0.055 115.674 115.700 -0.136 0.000 2.400 21 S HA -0.114 4.356 4.470 -0.000 0.000 0.232 21 S C 1.868 176.418 174.600 -0.083 0.000 1.025 21 S CA 1.423 59.582 58.200 -0.068 0.000 0.993 21 S CB -0.334 62.835 63.200 -0.052 0.000 0.808 21 S HN 0.469 nan 8.310 nan 0.000 0.478 22 L N -0.155 120.985 121.223 -0.139 0.000 2.072 22 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 22 L C 2.116 178.990 176.870 0.005 0.000 1.079 22 L CA 0.888 55.685 54.840 -0.072 0.000 0.752 22 L CB -0.481 41.529 42.059 -0.082 0.000 0.906 22 L HN 0.247 nan 8.230 nan 0.000 0.436 23 F N 0.636 120.407 119.950 -0.300 0.000 2.202 23 F HA -0.229 4.298 4.527 -0.000 0.000 0.301 23 F C 2.594 177.949 175.800 -0.742 0.000 1.082 23 F CA 1.205 58.865 58.000 -0.567 0.000 1.313 23 F CB -0.863 37.643 39.000 -0.823 0.000 1.024 23 F HN 0.256 nan 8.300 nan 0.000 0.495 24 E N 0.348 120.346 120.200 -0.338 0.000 2.204 24 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 24 E C 1.324 177.914 176.600 -0.017 0.000 0.990 24 E CA 0.905 57.252 56.400 -0.088 0.000 0.821 24 E CB 0.126 29.872 29.700 0.076 0.000 0.750 24 E HN 0.163 nan 8.360 nan 0.000 0.477 25 K N -0.747 119.632 120.400 -0.034 0.000 2.387 25 K HA 0.119 4.439 4.320 -0.000 0.000 0.198 25 K C 0.896 177.486 176.600 -0.017 0.000 1.022 25 K CA 0.652 56.933 56.287 -0.009 0.000 1.128 25 K CB 0.843 33.340 32.500 -0.004 0.000 0.853 25 K HN 0.241 nan 8.250 nan 0.000 0.523 26 G N 2.153 110.924 108.800 -0.048 0.000 2.160 26 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.251 26 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.251 26 G C 0.035 174.911 174.900 -0.040 0.000 1.008 26 G CA 0.567 45.632 45.100 -0.058 0.000 0.724 26 G HN 0.436 nan 8.290 nan 0.000 0.514 27 I N -1.120 119.451 120.570 0.002 0.000 3.002 27 I HA 0.798 4.968 4.170 -0.000 0.000 0.310 27 I C 0.169 176.360 176.117 0.124 0.000 1.087 27 I CA -1.673 59.645 61.300 0.030 0.000 1.017 27 I CB 1.364 39.375 38.000 0.019 0.000 1.226 27 I HN 0.126 nan 8.210 nan 0.000 0.443 28 R N 2.991 123.558 120.500 0.112 0.000 2.960 28 R HA 0.415 4.755 4.340 -0.000 0.000 0.249 28 R C 0.348 176.697 176.300 0.082 0.000 1.192 28 R CA -0.714 55.500 56.100 0.190 0.000 1.035 28 R CB 0.882 31.301 30.300 0.198 0.000 1.234 28 R HN 0.584 nan 8.270 nan 0.000 0.493 29 Q N 0.960 120.798 119.800 0.063 0.000 2.030 29 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 29 Q C 1.226 177.239 176.000 0.022 0.000 0.986 29 Q CA 2.235 58.050 55.803 0.020 0.000 0.843 29 Q CB -0.186 28.556 28.738 0.006 0.000 0.904 29 Q HN 0.632 nan 8.270 nan 0.000 0.420 30 D N -1.280 119.137 120.400 0.029 0.000 2.310 30 D HA -0.057 4.583 4.640 -0.000 0.000 0.212 30 D C 1.264 177.575 176.300 0.019 0.000 0.965 30 D CA 1.277 55.290 54.000 0.022 0.000 0.879 30 D CB -0.151 40.661 40.800 0.021 0.000 0.921 30 D HN 0.426 nan 8.370 nan 0.000 0.510 31 G N 0.247 109.060 108.800 0.022 0.000 2.316 31 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.203 31 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.203 31 G C 0.371 175.278 174.900 0.012 0.000 0.999 31 G CA -0.074 45.035 45.100 0.016 0.000 0.649 31 G HN 0.679 nan 8.290 nan 0.000 0.489 32 R N 1.423 121.928 120.500 0.009 0.000 2.679 32 R HA 0.563 4.903 4.340 -0.000 0.000 0.269 32 R C 0.147 176.436 176.300 -0.018 0.000 1.076 32 R CA -0.200 55.898 56.100 -0.003 0.000 1.160 32 R CB 0.724 31.020 30.300 -0.007 0.000 1.054 32 R HN 0.210 nan 8.270 nan 0.000 0.507 33 K N 1.419 121.801 120.400 -0.030 0.000 2.149 33 K HA 0.040 4.360 4.320 -0.000 0.000 0.245 33 K C 1.421 177.963 176.600 -0.097 0.000 1.024 33 K CA -0.341 55.915 56.287 -0.051 0.000 0.899 33 K CB 0.441 32.918 32.500 -0.038 0.000 1.038 33 K HN 0.537 nan 8.250 nan 0.000 0.496 34 L N 0.749 121.889 121.223 -0.138 0.000 2.187 34 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 34 L C 2.120 178.888 176.870 -0.170 0.000 1.100 34 L CA 1.514 56.219 54.840 -0.224 0.000 0.765 34 L CB -0.614 41.298 42.059 -0.245 0.000 0.904 34 L HN 0.817 nan 8.230 nan 0.000 0.437 35 T N -5.796 108.695 114.554 -0.106 0.000 3.092 35 T HA 0.145 4.495 4.350 -0.000 0.000 0.258 35 T C 0.403 175.072 174.700 -0.051 0.000 1.031 35 T CA -0.565 61.490 62.100 -0.074 0.000 0.925 35 T CB -0.098 68.745 68.868 -0.042 0.000 1.036 35 T HN -0.051 nan 8.240 nan 0.000 0.544 36 D N 1.145 121.509 120.400 -0.061 0.000 2.339 36 D HA 0.326 4.966 4.640 -0.000 0.000 0.245 36 D C -0.869 175.399 176.300 -0.055 0.000 1.115 36 D CA -0.263 53.729 54.000 -0.014 0.000 0.917 36 D CB 0.600 41.395 40.800 -0.009 0.000 1.192 36 D HN 0.281 nan 8.370 nan 0.000 0.428 37 Y N 0.648 120.941 120.300 -0.012 0.000 2.334 37 Y HA 0.253 4.803 4.550 0.000 0.000 0.328 37 Y C 1.236 177.134 175.900 -0.004 0.000 1.130 37 Y CA -0.547 57.549 58.100 -0.007 0.000 1.163 37 Y CB 1.055 39.513 38.460 -0.003 0.000 1.207 37 Y HN 0.077 nan 8.280 nan 0.000 0.471 38 R N 3.500 124.084 120.500 0.139 0.000 2.784 38 R HA 0.105 4.445 4.340 -0.000 0.000 0.266 38 R C -2.373 174.004 176.300 0.129 0.000 1.044 38 R CA -1.370 54.791 56.100 0.102 0.000 1.151 38 R CB -0.185 30.152 30.300 0.061 0.000 1.037 38 R HN 0.395 nan 8.270 nan 0.000 0.478 39 P HA -0.040 nan 4.420 nan 0.000 0.265 39 P C -1.174 176.159 177.300 0.055 0.000 1.193 39 P CA 0.046 63.185 63.100 0.064 0.000 0.765 39 P CB 0.463 32.190 31.700 0.045 0.000 0.823 40 L N 3.051 124.304 121.223 0.050 0.000 2.325 40 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 40 L C -0.729 176.130 176.870 -0.017 0.000 1.004 40 L CA 0.037 54.876 54.840 -0.002 0.000 0.823 40 L CB 1.387 43.428 42.059 -0.031 0.000 1.236 40 L HN 0.176 nan 8.230 nan 0.000 0.415 41 S N 6.104 121.752 115.700 -0.087 0.000 2.473 41 S HA 0.759 5.229 4.470 -0.000 0.000 0.307 41 S C -0.579 173.869 174.600 -0.254 0.000 1.094 41 S CA -0.388 57.757 58.200 -0.092 0.000 1.070 41 S CB 1.230 64.420 63.200 -0.017 0.000 1.019 41 S HN 0.524 nan 8.310 nan 0.000 0.480 42 I N 2.256 122.604 120.570 -0.370 0.000 2.478 42 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 42 I C -0.553 175.541 176.117 -0.039 0.000 1.042 42 I CA -0.416 60.720 61.300 -0.273 0.000 1.067 42 I CB 2.256 39.996 38.000 -0.432 0.000 1.233 42 I HN 0.426 nan 8.210 nan 0.000 0.431 43 T N 6.922 121.467 114.554 -0.015 0.000 2.821 43 T HA 0.513 4.863 4.350 -0.000 0.000 0.307 43 T C 0.074 174.828 174.700 0.090 0.000 1.034 43 T CA -0.433 61.707 62.100 0.067 0.000 0.953 43 T CB 0.509 69.439 68.868 0.103 0.000 0.968 43 T HN 0.263 nan 8.240 nan 0.000 0.462 44 L N 2.269 123.547 121.223 0.092 0.000 2.453 44 L HA 0.293 4.633 4.340 -0.000 0.000 0.261 44 L C 0.903 177.835 176.870 0.103 0.000 1.179 44 L CA -0.392 54.500 54.840 0.087 0.000 0.813 44 L CB 0.145 42.246 42.059 0.071 0.000 1.110 44 L HN 0.697 nan 8.230 nan 0.000 0.466 45 D N -0.109 120.344 120.400 0.088 0.000 2.740 45 D HA -0.297 4.343 4.640 -0.000 0.000 0.231 45 D C 0.293 176.645 176.300 0.087 0.000 1.194 45 D CA 0.771 54.814 54.000 0.071 0.000 0.673 45 D CB -0.553 40.271 40.800 0.039 0.000 0.995 45 D HN 0.510 nan 8.370 nan 0.000 0.411 46 Y N 0.668 120.971 120.300 0.004 0.000 2.201 46 Y HA 0.318 4.868 4.550 0.000 0.000 0.292 46 Y C 1.425 177.322 175.900 -0.004 0.000 1.119 46 Y CA 1.081 59.181 58.100 0.001 0.000 1.127 46 Y CB -0.018 38.442 38.460 0.000 0.000 1.019 46 Y HN 0.272 nan 8.280 nan 0.000 0.514 47 A N 1.849 124.733 122.820 0.107 0.000 2.395 47 A HA 0.183 4.503 4.320 -0.000 0.000 0.286 47 A C 0.993 178.562 177.584 -0.025 0.000 1.193 47 A CA -0.503 51.538 52.037 0.007 0.000 0.852 47 A CB 0.159 19.186 19.000 0.046 0.000 1.118 47 A HN 0.382 nan 8.150 nan 0.000 0.524 48 K N 2.292 122.651 120.400 -0.069 0.000 2.148 48 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 48 K C 1.138 177.728 176.600 -0.016 0.000 1.050 48 K CA 1.383 57.643 56.287 -0.045 0.000 0.942 48 K CB -0.021 32.441 32.500 -0.063 0.000 0.724 48 K HN 0.695 nan 8.250 nan 0.000 0.446 49 K N 0.628 121.015 120.400 -0.021 0.000 2.487 49 K HA 0.116 4.436 4.320 -0.000 0.000 0.192 49 K C 0.393 176.996 176.600 0.005 0.000 1.027 49 K CA -0.173 56.107 56.287 -0.011 0.000 1.054 49 K CB 0.334 32.819 32.500 -0.026 0.000 0.824 49 K HN 0.074 nan 8.250 nan 0.000 0.510 50 A N 0.541 123.368 122.820 0.012 0.000 2.287 50 A HA 0.115 4.435 4.320 -0.000 0.000 0.273 50 A C 0.151 177.769 177.584 0.055 0.000 1.091 50 A CA -0.418 51.636 52.037 0.028 0.000 0.817 50 A CB 0.442 19.456 19.000 0.023 0.000 1.069 50 A HN 0.084 nan 8.150 nan 0.000 0.492 51 D N -0.113 120.325 120.400 0.064 0.000 2.137 51 D HA 0.245 4.885 4.640 -0.000 0.000 0.202 51 D C 0.880 177.180 176.300 0.001 0.000 0.970 51 D CA 2.077 56.114 54.000 0.061 0.000 0.837 51 D CB 0.063 40.888 40.800 0.041 0.000 0.981 51 D HN 0.720 nan 8.370 nan 0.000 0.475 52 G N -1.140 107.663 108.800 0.005 0.000 2.719 52 G HA2 0.563 4.523 3.960 -0.000 0.000 0.298 52 G HA3 0.563 4.523 3.960 -0.000 0.000 0.298 52 G C -1.152 173.767 174.900 0.031 0.000 1.411 52 G CA -0.525 44.579 45.100 0.006 0.000 0.991 52 G HN 0.076 nan 8.290 nan 0.000 0.509 53 S N -0.831 114.897 115.700 0.046 0.000 2.579 53 S HA 0.918 5.388 4.470 -0.000 0.000 0.272 53 S C -0.664 173.981 174.600 0.075 0.000 1.141 53 S CA -0.524 57.715 58.200 0.064 0.000 0.843 53 S CB 2.108 65.358 63.200 0.083 0.000 1.122 53 S HN 2.176 nan 8.310 nan 0.000 0.468 54 A N 0.944 123.803 122.820 0.065 0.000 2.465 54 A HA 0.682 5.002 4.320 -0.000 0.000 0.292 54 A C -1.583 175.995 177.584 -0.011 0.000 1.041 54 A CA -0.554 51.506 52.037 0.039 0.000 0.718 54 A CB 1.231 20.244 19.000 0.021 0.000 1.266 54 A HN 1.066 nan 8.150 nan 0.000 0.403 55 L N 3.610 124.794 121.223 -0.064 0.000 2.262 55 L HA 0.669 5.009 4.340 -0.000 0.000 0.288 55 L C -0.975 175.801 176.870 -0.156 0.000 1.035 55 L CA -0.166 54.555 54.840 -0.199 0.000 0.820 55 L CB 1.245 42.998 42.059 -0.511 0.000 1.204 55 L HN 0.431 nan 8.230 nan 0.000 0.424 56 V N 5.583 125.419 119.914 -0.131 0.000 2.398 56 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 56 V C -0.121 175.908 176.094 -0.108 0.000 1.026 56 V CA -0.734 61.491 62.300 -0.125 0.000 0.868 56 V CB 1.546 33.307 31.823 -0.103 0.000 0.982 56 V HN 0.630 nan 8.190 nan 0.000 0.443 57 K N 4.742 125.081 120.400 -0.102 0.000 2.389 57 K HA 0.505 4.825 4.320 -0.000 0.000 0.261 57 K C -1.139 175.433 176.600 -0.047 0.000 1.014 57 K CA -0.657 55.590 56.287 -0.067 0.000 0.920 57 K CB 1.566 34.034 32.500 -0.053 0.000 1.149 57 K HN 0.418 nan 8.250 nan 0.000 0.444 58 L N 3.606 124.811 121.223 -0.030 0.000 2.283 58 L HA 0.395 4.735 4.340 -0.000 0.000 0.281 58 L C 0.626 177.504 176.870 0.014 0.000 1.033 58 L CA 0.805 55.650 54.840 0.009 0.000 0.848 58 L CB 0.265 42.343 42.059 0.032 0.000 1.226 58 L HN 0.875 nan 8.230 nan 0.000 0.429 59 G N 3.644 112.458 108.800 0.024 0.000 2.591 59 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.298 59 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.298 59 G C 0.699 175.603 174.900 0.006 0.000 1.195 59 G CA 0.703 45.813 45.100 0.017 0.000 0.989 59 G HN 1.109 nan 8.290 nan 0.000 0.551 60 T N -1.622 112.935 114.554 0.005 0.000 3.107 60 T HA 0.409 4.759 4.350 -0.000 0.000 0.249 60 T C 1.053 175.753 174.700 0.000 0.000 1.096 60 T CA 1.384 63.490 62.100 0.010 0.000 1.012 60 T CB -0.063 68.821 68.868 0.026 0.000 0.977 60 T HN 0.798 nan 8.240 nan 0.000 0.527 61 T N 3.382 117.920 114.554 -0.027 0.000 2.870 61 T HA 0.472 4.822 4.350 -0.000 0.000 0.300 61 T C -0.251 174.419 174.700 -0.050 0.000 0.989 61 T CA 0.021 62.084 62.100 -0.061 0.000 1.139 61 T CB 0.514 69.314 68.868 -0.113 0.000 0.920 61 T HN 0.302 nan 8.240 nan 0.000 0.537 62 M N 3.291 122.864 119.600 -0.045 0.000 2.259 62 M HA 0.496 4.976 4.480 -0.000 0.000 0.304 62 M C -1.274 174.997 176.300 -0.049 0.000 1.019 62 M CA -0.855 54.414 55.300 -0.050 0.000 0.922 62 M CB 2.218 34.794 32.600 -0.040 0.000 1.600 62 M HN 0.287 nan 8.290 nan 0.000 0.433 63 V N 4.101 123.980 119.914 -0.058 0.000 2.638 63 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 63 V C -1.186 174.886 176.094 -0.038 0.000 1.052 63 V CA -0.791 61.489 62.300 -0.033 0.000 0.885 63 V CB 2.305 34.107 31.823 -0.035 0.000 0.999 63 V HN 0.691 nan 8.190 nan 0.000 0.424 64 L N 4.654 125.881 121.223 0.006 0.000 2.319 64 L HA 0.916 5.256 4.340 -0.000 0.000 0.281 64 L C 0.108 177.009 176.870 0.050 0.000 1.005 64 L CA -0.100 54.740 54.840 -0.001 0.000 0.828 64 L CB 1.098 43.151 42.059 -0.010 0.000 1.227 64 L HN 0.799 nan 8.230 nan 0.000 0.415 65 A N 3.392 126.234 122.820 0.038 0.000 2.324 65 A HA 0.934 5.254 4.320 -0.000 0.000 0.330 65 A C -0.119 177.492 177.584 0.046 0.000 1.165 65 A CA 0.025 52.096 52.037 0.057 0.000 0.813 65 A CB 1.251 20.283 19.000 0.054 0.000 1.197 65 A HN 0.910 nan 8.150 nan 0.000 0.484 66 G N 0.465 109.292 108.800 0.045 0.000 2.701 66 G HA2 0.587 4.547 3.960 -0.000 0.000 0.300 66 G HA3 0.587 4.547 3.960 -0.000 0.000 0.300 66 G C -0.449 174.486 174.900 0.058 0.000 1.410 66 G CA 0.085 45.207 45.100 0.036 0.000 1.014 66 G HN 1.124 nan 8.290 nan 0.000 0.509 67 T N -1.178 113.410 114.554 0.057 0.000 2.928 67 T HA 0.789 5.139 4.350 -0.000 0.000 0.284 67 T C -0.461 174.296 174.700 0.094 0.000 1.008 67 T CA -0.806 61.342 62.100 0.080 0.000 1.057 67 T CB 2.306 71.197 68.868 0.039 0.000 1.018 67 T HN 0.424 nan 8.240 nan 0.000 0.493 68 K N 1.246 121.744 120.400 0.162 0.000 2.581 68 K HA 0.586 4.906 4.320 -0.000 0.000 0.249 68 K C -1.775 175.001 176.600 0.293 0.000 0.966 68 K CA -0.640 55.754 56.287 0.178 0.000 0.811 68 K CB 1.189 33.761 32.500 0.120 0.000 1.223 68 K HN 0.453 nan 8.250 nan 0.000 0.438 69 L N 2.576 123.938 121.223 0.232 0.000 2.325 69 L HA 0.562 4.902 4.340 -0.000 0.000 0.279 69 L C -0.228 176.929 176.870 0.478 0.000 1.054 69 L CA 0.040 55.054 54.840 0.291 0.000 0.804 69 L CB 1.352 43.396 42.059 -0.026 0.000 1.200 69 L HN 0.657 nan 8.230 nan 0.000 0.436 70 E N 2.322 122.878 120.200 0.592 0.000 2.383 70 E HA 0.492 4.842 4.350 -0.000 0.000 0.275 70 E C -1.303 175.500 176.600 0.339 0.000 0.918 70 E CA -0.708 55.975 56.400 0.471 0.000 0.764 70 E CB 2.644 32.618 29.700 0.456 0.000 1.252 70 E HN 0.350 nan 8.360 nan 0.000 0.449 71 I N 2.319 122.935 120.570 0.077 0.000 2.315 71 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 71 I C -0.414 175.660 176.117 -0.072 0.000 1.006 71 I CA -0.128 61.070 61.300 -0.170 0.000 1.265 71 I CB 0.732 38.517 38.000 -0.359 0.000 1.387 71 I HN 0.233 nan 8.210 nan 0.000 0.475 72 D N 4.637 124.988 120.400 -0.082 0.000 2.547 72 D HA 0.334 4.974 4.640 -0.000 0.000 0.231 72 D C -0.111 176.127 176.300 -0.104 0.000 1.099 72 D CA -0.564 53.394 54.000 -0.070 0.000 0.901 72 D CB 1.831 42.599 40.800 -0.054 0.000 1.478 72 D HN 0.396 nan 8.370 nan 0.000 0.471 73 K N 1.597 121.933 120.400 -0.106 0.000 2.412 73 K HA 0.345 4.665 4.320 -0.000 0.000 0.281 73 K C -2.262 174.251 176.600 -0.145 0.000 1.027 73 K CA -0.971 55.250 56.287 -0.109 0.000 0.989 73 K CB -0.700 31.742 32.500 -0.096 0.000 0.935 73 K HN 0.258 nan 8.250 nan 0.000 0.475 74 P HA 0.118 nan 4.420 nan 0.000 0.274 74 P C -0.693 176.549 177.300 -0.096 0.000 1.246 74 P CA -0.444 62.614 63.100 -0.069 0.000 0.795 74 P CB 0.168 31.875 31.700 0.011 0.000 1.006 75 Y N -0.900 119.386 120.300 -0.024 0.000 2.712 75 Y HA 0.058 4.608 4.550 0.000 0.000 0.333 75 Y C 2.427 178.318 175.900 -0.015 0.000 1.225 75 Y CA 1.071 59.160 58.100 -0.019 0.000 1.499 75 Y CB -0.477 37.970 38.460 -0.022 0.000 1.288 75 Y HN 0.528 nan 8.280 nan 0.000 0.575 76 E N 2.148 122.411 120.200 0.104 0.000 2.209 76 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 76 E C 1.702 178.348 176.600 0.077 0.000 0.993 76 E CA 1.770 58.209 56.400 0.064 0.000 0.819 76 E CB -1.313 28.412 29.700 0.042 0.000 0.745 76 E HN 0.904 nan 8.360 nan 0.000 0.477 77 D N 0.347 120.816 120.400 0.115 0.000 2.097 77 D HA -0.050 4.590 4.640 -0.000 0.000 0.197 77 D C 1.881 178.213 176.300 0.054 0.000 0.984 77 D CA 1.851 55.893 54.000 0.069 0.000 0.826 77 D CB -0.528 40.298 40.800 0.043 0.000 0.973 77 D HN 0.720 nan 8.370 nan 0.000 0.460 78 T N -2.127 112.481 114.554 0.089 0.000 3.332 78 T HA 0.522 4.872 4.350 -0.000 0.000 0.385 78 T C -2.532 172.212 174.700 0.074 0.000 1.695 78 T CA -1.206 60.929 62.100 0.059 0.000 1.397 78 T CB 1.531 70.416 68.868 0.028 0.000 1.100 78 T HN 0.010 nan 8.240 nan 0.000 0.669 79 P HA 0.143 nan 4.420 nan 0.000 0.241 79 P C 0.542 177.855 177.300 0.022 0.000 1.191 79 P CA 0.301 63.421 63.100 0.033 0.000 0.771 79 P CB 0.153 31.865 31.700 0.020 0.000 0.929 80 N N -0.026 118.687 118.700 0.023 0.000 2.467 80 N HA 0.168 4.908 4.740 -0.000 0.000 0.278 80 N C -0.377 175.145 175.510 0.021 0.000 1.306 80 N CA 0.106 53.166 53.050 0.016 0.000 0.905 80 N CB 0.377 38.870 38.487 0.010 0.000 1.236 80 N HN 0.231 nan 8.380 nan 0.000 0.509 81 Q N -0.902 118.917 119.800 0.033 0.000 2.345 81 Q HA 0.479 4.819 4.340 -0.000 0.000 0.275 81 Q C -0.100 175.933 176.000 0.056 0.000 1.063 81 Q CA -0.938 54.887 55.803 0.038 0.000 0.819 81 Q CB 2.359 31.116 28.738 0.031 0.000 1.356 81 Q HN 0.208 nan 8.270 nan 0.000 0.418 82 G N 1.575 110.410 108.800 0.058 0.000 2.606 82 G HA2 0.229 4.189 3.960 -0.000 0.000 0.252 82 G HA3 0.229 4.189 3.960 -0.000 0.000 0.252 82 G C -0.324 174.614 174.900 0.064 0.000 1.206 82 G CA -0.323 44.824 45.100 0.078 0.000 0.861 82 G HN 0.499 nan 8.290 nan 0.000 0.561 83 N N -0.630 118.105 118.700 0.058 0.000 2.417 83 N HA 0.426 5.166 4.740 -0.000 0.000 0.300 83 N C -1.209 174.262 175.510 -0.065 0.000 1.102 83 N CA -0.554 52.518 53.050 0.036 0.000 0.886 83 N CB 2.471 41.028 38.487 0.116 0.000 1.203 83 N HN 0.330 nan 8.380 nan 0.000 0.496 84 L N 1.851 123.019 121.223 -0.091 0.000 2.325 84 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 84 L C -1.256 175.516 176.870 -0.162 0.000 1.004 84 L CA -0.401 54.365 54.840 -0.122 0.000 0.823 84 L CB 0.871 42.885 42.059 -0.074 0.000 1.236 84 L HN 0.479 nan 8.230 nan 0.000 0.415 85 I N 5.841 126.270 120.570 -0.234 0.000 2.382 85 I HA 0.386 4.556 4.170 -0.000 0.000 0.285 85 I C -0.732 175.378 176.117 -0.011 0.000 1.007 85 I CA -0.582 60.617 61.300 -0.168 0.000 1.142 85 I CB 1.826 39.617 38.000 -0.349 0.000 1.289 85 I HN 0.261 nan 8.210 nan 0.000 0.453 86 V N 5.929 125.854 119.914 0.018 0.000 2.394 86 V HA 0.419 4.539 4.120 -0.000 0.000 0.282 86 V C -0.326 175.819 176.094 0.085 0.000 1.031 86 V CA -0.499 61.836 62.300 0.058 0.000 0.881 86 V CB 1.593 33.434 31.823 0.030 0.000 0.982 86 V HN 0.744 nan 8.190 nan 0.000 0.451 87 N N 3.605 122.379 118.700 0.123 0.000 2.397 87 N HA 0.538 5.278 4.740 -0.000 0.000 0.291 87 N C -1.505 174.069 175.510 0.107 0.000 1.065 87 N CA -0.313 52.812 53.050 0.124 0.000 0.884 87 N CB 2.121 40.719 38.487 0.184 0.000 1.551 87 N HN 0.340 nan 8.380 nan 0.000 0.487 88 V N 2.663 122.603 119.914 0.043 0.000 2.483 88 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 88 V C -0.434 175.594 176.094 -0.111 0.000 1.035 88 V CA -0.555 61.738 62.300 -0.012 0.000 0.896 88 V CB 1.630 33.442 31.823 -0.019 0.000 0.986 88 V HN 0.629 nan 8.190 nan 0.000 0.447 89 E N 4.752 124.781 120.200 -0.285 0.000 2.141 89 E HA 0.361 4.711 4.350 -0.000 0.000 0.259 89 E C -0.904 175.446 176.600 -0.416 0.000 0.883 89 E CA -0.525 55.608 56.400 -0.445 0.000 0.744 89 E CB 2.010 31.214 29.700 -0.827 0.000 1.150 89 E HN 0.526 nan 8.360 nan 0.000 0.420 90 L N 5.174 126.202 121.223 -0.324 0.000 2.485 90 L HA 0.132 4.472 4.340 -0.000 0.000 0.279 90 L C -0.073 176.515 176.870 -0.471 0.000 1.124 90 L CA 0.082 54.654 54.840 -0.446 0.000 0.888 90 L CB 0.033 41.790 42.059 -0.503 0.000 1.217 90 L HN 0.368 nan 8.230 nan 0.000 0.464 91 L N 6.651 127.637 121.223 -0.395 0.000 2.375 91 L HA 0.274 4.614 4.340 -0.000 0.000 0.271 91 L C -1.367 175.421 176.870 -0.137 0.000 1.107 91 L CA -1.661 53.049 54.840 -0.217 0.000 0.806 91 L CB 0.727 42.726 42.059 -0.099 0.000 1.146 91 L HN 0.394 nan 8.230 nan 0.000 0.447 92 P HA 0.032 nan 4.420 nan 0.000 0.249 92 P C 1.127 178.522 177.300 0.159 0.000 1.229 92 P CA 0.256 63.462 63.100 0.176 0.000 0.788 92 P CB 0.278 32.054 31.700 0.127 0.000 1.072 93 L N -0.777 120.513 121.223 0.111 0.000 2.313 93 L HA 0.048 4.388 4.340 -0.000 0.000 0.214 93 L C 2.518 179.487 176.870 0.166 0.000 1.119 93 L CA 1.229 56.138 54.840 0.116 0.000 0.809 93 L CB -1.369 40.744 42.059 0.090 0.000 0.933 93 L HN -0.055 nan 8.230 nan 0.000 0.449 94 A N -1.435 121.514 122.820 0.215 0.000 1.854 94 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 94 A C 0.512 178.400 177.584 0.508 0.000 1.192 94 A CA 1.232 53.460 52.037 0.318 0.000 0.611 94 A CB -0.178 18.989 19.000 0.279 0.000 0.832 94 A HN 0.285 nan 8.150 nan 0.000 0.442 95 Y N -1.103 119.456 120.300 0.432 0.000 2.519 95 Y HA 0.389 4.939 4.550 -0.000 0.000 0.336 95 Y C 0.500 176.434 175.900 0.056 0.000 1.089 95 Y CA -1.093 57.132 58.100 0.209 0.000 1.025 95 Y CB 0.869 39.373 38.460 0.074 0.000 1.318 95 Y HN 0.442 nan 8.280 nan 0.000 0.452 96 E N 0.647 120.535 120.200 -0.519 0.000 2.253 96 E HA -0.161 4.189 4.350 -0.000 0.000 0.202 96 E C 0.463 176.831 176.600 -0.386 0.000 1.014 96 E CA 1.634 57.782 56.400 -0.419 0.000 0.823 96 E CB -0.017 29.392 29.700 -0.485 0.000 0.736 96 E HN 0.362 nan 8.360 nan 0.000 0.478 97 T N -0.181 114.014 114.554 -0.599 0.000 3.375 97 T HA 0.429 4.779 4.350 -0.000 0.000 0.363 97 T C -1.031 173.380 174.700 -0.482 0.000 1.837 97 T CA -0.500 61.321 62.100 -0.465 0.000 1.445 97 T CB -0.564 68.013 68.868 -0.483 0.000 1.089 97 T HN 0.079 nan 8.240 nan 0.000 0.722 98 F N 0.221 120.131 119.950 -0.066 0.000 2.706 98 F HA 0.624 5.151 4.527 0.000 0.000 0.328 98 F C 0.610 176.400 175.800 -0.015 0.000 1.123 98 F CA -1.474 56.513 58.000 -0.021 0.000 0.978 98 F CB 1.194 40.203 39.000 0.016 0.000 1.404 98 F HN 0.255 nan 8.300 nan 0.000 0.497 99 E N 1.862 122.249 120.200 0.312 0.000 2.070 99 E HA 0.223 4.573 4.350 -0.000 0.000 0.282 99 E C -2.305 174.332 176.600 0.063 0.000 1.104 99 E CA -1.922 54.556 56.400 0.130 0.000 0.876 99 E CB -0.342 29.404 29.700 0.075 0.000 1.055 99 E HN 0.298 nan 8.360 nan 0.000 0.401 100 P HA -0.122 nan 4.420 nan 0.000 0.215 100 P C 0.877 178.189 177.300 0.018 0.000 1.157 100 P CA 1.660 64.781 63.100 0.034 0.000 0.874 100 P CB 0.191 31.909 31.700 0.029 0.000 0.790 101 G N -0.643 108.165 108.800 0.015 0.000 2.568 101 G HA2 0.525 4.485 3.960 -0.000 0.000 0.313 101 G HA3 0.525 4.485 3.960 -0.000 0.000 0.313 101 G C -2.795 172.101 174.900 -0.007 0.000 1.227 101 G CA -1.519 43.585 45.100 0.007 0.000 0.979 101 G HN -0.080 nan 8.290 nan 0.000 0.486 102 P HA 0.052 nan 4.420 nan 0.000 0.268 102 P C -2.177 175.115 177.300 -0.014 0.000 1.171 102 P CA -0.192 62.898 63.100 -0.017 0.000 0.761 102 P CB -0.313 31.391 31.700 0.007 0.000 0.786 103 P HA -0.180 nan 4.420 nan 0.000 0.259 103 P C -0.187 177.115 177.300 0.002 0.000 1.111 103 P CA 0.956 64.043 63.100 -0.022 0.000 0.758 103 P CB 0.038 31.731 31.700 -0.010 0.000 0.693 104 D N 1.223 121.629 120.400 0.010 0.000 2.453 104 D HA 0.084 4.724 4.640 -0.000 0.000 0.282 104 D C 1.151 177.472 176.300 0.034 0.000 1.222 104 D CA -0.489 53.531 54.000 0.033 0.000 1.079 104 D CB 0.165 41.004 40.800 0.064 0.000 1.128 104 D HN 0.387 nan 8.370 nan 0.000 0.568 105 E N -1.123 119.104 120.200 0.044 0.000 2.268 105 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 105 E C 1.106 177.732 176.600 0.045 0.000 0.995 105 E CA 0.729 57.153 56.400 0.040 0.000 0.836 105 E CB 0.040 29.764 29.700 0.040 0.000 0.763 105 E HN 0.328 nan 8.360 nan 0.000 0.491 106 N N -0.085 118.653 118.700 0.064 0.000 2.387 106 N HA -0.005 4.735 4.740 -0.000 0.000 0.176 106 N C 1.721 177.260 175.510 0.049 0.000 1.022 106 N CA 0.801 53.896 53.050 0.076 0.000 0.883 106 N CB -0.046 38.524 38.487 0.139 0.000 1.019 106 N HN 0.085 nan 8.380 nan 0.000 0.435 107 A N 2.252 125.087 122.820 0.024 0.000 1.865 107 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 107 A C 2.295 179.879 177.584 0.000 0.000 1.191 107 A CA 1.061 53.091 52.037 -0.012 0.000 0.623 107 A CB -0.874 18.096 19.000 -0.049 0.000 0.826 107 A HN 0.139 nan 8.150 nan 0.000 0.444 108 I N -0.625 119.951 120.570 0.009 0.000 2.151 108 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 108 I C 2.664 178.788 176.117 0.011 0.000 1.080 108 I CA 1.926 63.233 61.300 0.013 0.000 1.339 108 I CB -0.338 37.672 38.000 0.016 0.000 1.039 108 I HN 0.530 nan 8.210 nan 0.000 0.409 109 E N 1.047 121.256 120.200 0.014 0.000 2.085 109 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 109 E C 2.377 178.980 176.600 0.006 0.000 0.994 109 E CA 1.311 57.717 56.400 0.010 0.000 0.801 109 E CB -0.040 29.669 29.700 0.016 0.000 0.743 109 E HN 0.454 nan 8.360 nan 0.000 0.453 110 L N 0.358 121.587 121.223 0.010 0.000 2.017 110 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 110 L C 2.695 179.567 176.870 0.004 0.000 1.073 110 L CA 1.308 56.151 54.840 0.005 0.000 0.745 110 L CB -0.479 41.581 42.059 0.002 0.000 0.894 110 L HN 0.173 nan 8.230 nan 0.000 0.432 111 A N 0.132 122.956 122.820 0.008 0.000 1.883 111 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 111 A C 2.367 179.956 177.584 0.008 0.000 1.186 111 A CA 1.832 53.877 52.037 0.015 0.000 0.624 111 A CB -0.554 18.460 19.000 0.023 0.000 0.822 111 A HN 0.350 nan 8.150 nan 0.000 0.444 112 R N -0.843 119.658 120.500 0.002 0.000 2.096 112 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 112 R C 2.019 178.312 176.300 -0.011 0.000 1.127 112 R CA 1.346 57.443 56.100 -0.006 0.000 0.968 112 R CB -0.578 29.717 30.300 -0.008 0.000 0.861 112 R HN 0.396 nan 8.270 nan 0.000 0.440 113 V N 0.512 120.419 119.914 -0.011 0.000 2.358 113 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 113 V C 2.307 178.393 176.094 -0.012 0.000 1.047 113 V CA 1.497 63.786 62.300 -0.019 0.000 1.035 113 V CB -0.206 31.603 31.823 -0.023 0.000 0.658 113 V HN 0.120 nan 8.190 nan 0.000 0.452 114 V N 0.264 120.177 119.914 -0.002 0.000 2.358 114 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 114 V C 2.408 178.506 176.094 0.007 0.000 1.047 114 V CA 2.286 64.590 62.300 0.008 0.000 1.035 114 V CB -0.638 31.194 31.823 0.015 0.000 0.658 114 V HN 0.695 nan 8.190 nan 0.000 0.452 115 D N 0.234 120.635 120.400 0.002 0.000 2.103 115 D HA -0.253 4.387 4.640 -0.000 0.000 0.190 115 D C 2.321 178.615 176.300 -0.010 0.000 0.997 115 D CA 1.742 55.738 54.000 -0.006 0.000 0.833 115 D CB -0.023 40.769 40.800 -0.014 0.000 0.961 115 D HN 0.354 nan 8.370 nan 0.000 0.447 116 R N -0.084 120.408 120.500 -0.013 0.000 2.152 116 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 116 R C 2.448 178.744 176.300 -0.006 0.000 1.117 116 R CA 1.330 57.420 56.100 -0.016 0.000 0.981 116 R CB -0.041 30.245 30.300 -0.023 0.000 0.870 116 R HN 0.246 nan 8.270 nan 0.000 0.451 117 S N -0.266 115.434 115.700 0.000 0.000 2.528 117 S HA 0.080 4.550 4.470 -0.000 0.000 0.219 117 S C 1.798 176.423 174.600 0.041 0.000 0.985 117 S CA 0.188 58.397 58.200 0.015 0.000 0.914 117 S CB 0.059 63.264 63.200 0.009 0.000 0.776 117 S HN 0.174 nan 8.310 nan 0.000 0.526 118 L N 0.558 121.799 121.223 0.029 0.000 2.168 118 L HA 0.261 4.601 4.340 -0.000 0.000 0.203 118 L C 2.982 179.861 176.870 0.015 0.000 1.078 118 L CA 0.698 55.558 54.840 0.032 0.000 0.780 118 L CB -0.292 41.777 42.059 0.017 0.000 0.939 118 L HN 0.253 nan 8.230 nan 0.000 0.451 119 R N 0.315 120.816 120.500 0.001 0.000 2.062 119 R HA -0.121 4.219 4.340 -0.000 0.000 0.226 119 R C 1.610 177.909 176.300 -0.002 0.000 1.125 119 R CA 1.571 57.663 56.100 -0.013 0.000 0.966 119 R CB 0.041 30.325 30.300 -0.027 0.000 0.861 119 R HN 0.248 nan 8.270 nan 0.000 0.433 120 D N -0.063 120.341 120.400 0.007 0.000 2.277 120 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 120 D C 1.711 178.038 176.300 0.043 0.000 0.962 120 D CA 1.311 55.320 54.000 0.015 0.000 0.865 120 D CB 0.123 40.926 40.800 0.006 0.000 0.939 120 D HN 0.309 nan 8.370 nan 0.000 0.510 121 S N 0.225 115.967 115.700 0.070 0.000 2.527 121 S HA -0.032 4.438 4.470 -0.000 0.000 0.222 121 S C 0.947 175.642 174.600 0.159 0.000 0.985 121 S CA -0.087 58.202 58.200 0.148 0.000 0.921 121 S CB -0.121 63.206 63.200 0.211 0.000 0.772 121 S HN 0.080 nan 8.310 nan 0.000 0.529 122 K N 0.312 120.743 120.400 0.051 0.000 2.975 122 K HA -0.249 4.071 4.320 -0.000 0.000 0.257 122 K C 1.181 177.678 176.600 -0.172 0.000 1.005 122 K CA 0.482 56.749 56.287 -0.033 0.000 0.738 122 K CB -2.066 30.422 32.500 -0.020 0.000 1.236 122 K HN 0.621 nan 8.250 nan 0.000 0.483 123 A N 0.373 123.125 122.820 -0.112 0.000 1.933 123 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 123 A C 1.000 178.443 177.584 -0.236 0.000 1.175 123 A CA 1.094 52.989 52.037 -0.237 0.000 0.628 123 A CB 0.060 19.103 19.000 0.072 0.000 0.814 123 A HN 0.329 nan 8.150 nan 0.000 0.444 124 L N 0.156 121.294 121.223 -0.141 0.000 2.305 124 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 124 L C -1.198 175.601 176.870 -0.119 0.000 1.013 124 L CA -0.705 54.050 54.840 -0.143 0.000 0.819 124 L CB 1.449 43.445 42.059 -0.105 0.000 1.227 124 L HN 0.076 nan 8.230 nan 0.000 0.417 125 D N 4.396 124.721 120.400 -0.125 0.000 2.393 125 D HA 0.168 4.808 4.640 -0.000 0.000 0.232 125 D C 1.028 177.295 176.300 -0.054 0.000 1.192 125 D CA 0.124 54.071 54.000 -0.087 0.000 0.882 125 D CB 0.767 41.514 40.800 -0.089 0.000 1.038 125 D HN 0.655 nan 8.370 nan 0.000 0.499 126 L N 2.451 123.652 121.223 -0.037 0.000 2.291 126 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 126 L C 2.398 179.270 176.870 0.004 0.000 1.120 126 L CA 1.081 55.913 54.840 -0.014 0.000 0.799 126 L CB -0.390 41.660 42.059 -0.015 0.000 0.925 126 L HN 0.449 nan 8.230 nan 0.000 0.446 127 T N -3.333 111.218 114.554 -0.004 0.000 2.951 127 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 127 T C 1.587 176.294 174.700 0.012 0.000 1.073 127 T CA 1.191 63.294 62.100 0.005 0.000 1.134 127 T CB -0.310 68.557 68.868 -0.002 0.000 0.884 127 T HN 0.281 nan 8.240 nan 0.000 0.479 128 K N 0.831 121.234 120.400 0.005 0.000 2.827 128 K HA 0.644 4.964 4.320 -0.000 0.000 0.222 128 K C 1.092 177.719 176.600 0.045 0.000 1.114 128 K CA -0.112 56.184 56.287 0.014 0.000 1.206 128 K CB -0.994 31.500 32.500 -0.010 0.000 1.035 128 K HN 0.594 nan 8.250 nan 0.000 0.464 129 L N -0.117 121.153 121.223 0.078 0.000 3.069 129 L HA 0.239 4.579 4.340 -0.000 0.000 0.271 129 L C -0.332 176.649 176.870 0.185 0.000 1.201 129 L CA -0.265 54.683 54.840 0.181 0.000 1.015 129 L CB 1.453 43.609 42.059 0.161 0.000 1.371 129 L HN 0.090 nan 8.230 nan 0.000 0.574 130 V N 0.932 120.901 119.914 0.092 0.000 2.488 130 V HA 0.175 4.295 4.120 -0.000 0.000 0.277 130 V C 1.091 177.191 176.094 0.012 0.000 1.046 130 V CA 0.040 62.360 62.300 0.032 0.000 0.986 130 V CB 1.442 33.276 31.823 0.017 0.000 0.989 130 V HN 0.179 nan 8.190 nan 0.000 0.475 131 I N 2.123 122.653 120.570 -0.066 0.000 3.716 131 I HA 0.202 4.372 4.170 -0.000 0.000 0.229 131 I C 0.995 177.076 176.117 -0.061 0.000 1.022 131 I CA 0.161 61.407 61.300 -0.089 0.000 1.503 131 I CB 0.015 37.880 38.000 -0.224 0.000 1.378 131 I HN 0.502 nan 8.210 nan 0.000 0.449 132 E N 2.452 122.604 120.200 -0.079 0.000 2.130 132 E HA 0.251 4.601 4.350 -0.000 0.000 0.284 132 E C -2.298 174.275 176.600 -0.044 0.000 1.018 132 E CA -2.094 54.275 56.400 -0.052 0.000 0.817 132 E CB 1.089 30.757 29.700 -0.053 0.000 1.078 132 E HN 0.017 nan 8.360 nan 0.000 0.396 133 P HA -0.058 nan 4.420 nan 0.000 0.262 133 P C 0.717 178.004 177.300 -0.021 0.000 1.182 133 P CA 0.831 63.920 63.100 -0.019 0.000 0.761 133 P CB 0.572 32.265 31.700 -0.010 0.000 0.795 134 G N 1.611 110.400 108.800 -0.018 0.000 2.353 134 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.258 134 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.258 134 G C 1.268 176.149 174.900 -0.031 0.000 1.013 134 G CA 1.067 46.156 45.100 -0.018 0.000 0.622 134 G HN 0.792 nan 8.290 nan 0.000 0.535 135 K N -0.515 119.860 120.400 -0.041 0.000 2.141 135 K HA 0.697 5.017 4.320 -0.000 0.000 0.202 135 K C 1.354 177.910 176.600 -0.073 0.000 1.045 135 K CA 2.102 58.358 56.287 -0.052 0.000 0.971 135 K CB -0.111 32.360 32.500 -0.049 0.000 0.795 135 K HN 2.078 nan 8.250 nan 0.000 0.459 136 S N -0.586 115.061 115.700 -0.089 0.000 2.572 136 S HA 0.608 5.078 4.470 -0.000 0.000 0.274 136 S C -0.547 173.960 174.600 -0.155 0.000 1.150 136 S CA -0.134 57.987 58.200 -0.131 0.000 0.944 136 S CB 0.896 63.998 63.200 -0.163 0.000 1.071 136 S HN 1.084 nan 8.310 nan 0.000 0.479 137 V N -1.022 118.796 119.914 -0.159 0.000 3.141 137 V HA 0.804 4.924 4.120 -0.000 0.000 0.312 137 V C -1.240 174.761 176.094 -0.155 0.000 1.157 137 V CA -1.540 60.681 62.300 -0.130 0.000 1.041 137 V CB 0.851 32.662 31.823 -0.020 0.000 1.071 137 V HN 0.983 nan 8.190 nan 0.000 0.441 138 W N 0.328 121.626 121.300 -0.003 0.000 2.287 138 W HA 0.610 5.270 4.660 -0.000 0.000 0.313 138 W C 0.360 176.866 176.519 -0.021 0.000 1.267 138 W CA 0.056 57.402 57.345 0.003 0.000 1.201 138 W CB 1.398 30.858 29.460 0.001 0.000 1.196 138 W HN 0.610 nan 8.180 nan 0.000 0.536 139 T N 3.272 117.986 114.554 0.267 0.000 2.767 139 T HA 0.323 4.673 4.350 -0.000 0.000 0.284 139 T C -0.495 174.227 174.700 0.037 0.000 0.973 139 T CA -0.598 61.527 62.100 0.042 0.000 0.996 139 T CB 0.791 69.608 68.868 -0.085 0.000 0.927 139 T HN 0.054 nan 8.240 nan 0.000 0.456 140 V N 4.648 124.517 119.914 -0.075 0.000 2.318 140 V HA 0.263 4.383 4.120 -0.000 0.000 0.271 140 V C -0.617 175.413 176.094 -0.108 0.000 1.030 140 V CA -1.007 61.273 62.300 -0.034 0.000 0.844 140 V CB 0.087 31.889 31.823 -0.035 0.000 1.015 140 V HN 0.841 nan 8.190 nan 0.000 0.460 141 W N 5.634 126.972 121.300 0.062 0.000 2.358 141 W HA 0.522 5.182 4.660 -0.000 0.000 0.307 141 W C -0.185 176.359 176.519 0.042 0.000 1.203 141 W CA -0.463 56.917 57.345 0.058 0.000 1.279 141 W CB 0.865 30.362 29.460 0.061 0.000 1.264 141 W HN 0.356 nan 8.180 nan 0.000 0.474 142 L N 5.567 126.924 121.223 0.223 0.000 2.272 142 L HA 0.427 4.767 4.340 -0.000 0.000 0.289 142 L C -0.661 176.327 176.870 0.196 0.000 1.032 142 L CA -0.251 54.686 54.840 0.163 0.000 0.810 142 L CB 0.563 42.678 42.059 0.094 0.000 1.205 142 L HN 0.295 nan 8.230 nan 0.000 0.422 143 D N 5.089 125.597 120.400 0.180 0.000 2.425 143 D HA 0.330 4.970 4.640 -0.000 0.000 0.240 143 D C -0.964 175.471 176.300 0.226 0.000 1.080 143 D CA -0.139 53.992 54.000 0.217 0.000 0.836 143 D CB 2.435 43.342 40.800 0.179 0.000 1.125 143 D HN 0.229 nan 8.370 nan 0.000 0.525 144 V N 3.539 123.614 119.914 0.268 0.000 2.357 144 V HA 0.237 4.357 4.120 -0.000 0.000 0.284 144 V C -0.917 175.366 176.094 0.315 0.000 1.018 144 V CA -0.627 61.806 62.300 0.222 0.000 0.841 144 V CB 0.857 32.744 31.823 0.107 0.000 0.991 144 V HN 0.383 nan 8.190 nan 0.000 0.437 145 Y N 3.404 123.700 120.300 -0.007 0.000 2.328 145 Y HA 0.511 5.061 4.550 0.000 0.000 0.333 145 Y C 0.111 175.989 175.900 -0.036 0.000 0.958 145 Y CA -1.017 57.071 58.100 -0.019 0.000 1.167 145 Y CB 2.078 40.535 38.460 -0.004 0.000 1.151 145 Y HN 0.389 nan 8.280 nan 0.000 0.470 146 V N 6.347 126.250 119.914 -0.019 0.000 2.408 146 V HA 0.121 4.241 4.120 -0.000 0.000 0.267 146 V C 0.777 176.867 176.094 -0.007 0.000 1.047 146 V CA -0.001 62.276 62.300 -0.040 0.000 0.937 146 V CB 0.694 32.453 31.823 -0.107 0.000 0.999 146 V HN 0.810 nan 8.190 nan 0.000 0.472 147 L N 2.113 123.352 121.223 0.026 0.000 2.470 147 L HA 0.436 4.776 4.340 -0.000 0.000 0.219 147 L C 0.232 177.151 176.870 0.082 0.000 1.071 147 L CA 0.534 55.407 54.840 0.055 0.000 0.850 147 L CB 0.313 42.400 42.059 0.045 0.000 1.040 147 L HN 0.543 nan 8.230 nan 0.000 0.475 148 D N -0.987 119.459 120.400 0.076 0.000 2.736 148 D HA 0.184 4.824 4.640 -0.000 0.000 0.243 148 D C -1.591 174.784 176.300 0.125 0.000 1.304 148 D CA -0.438 53.633 54.000 0.118 0.000 0.934 148 D CB 1.389 42.229 40.800 0.067 0.000 1.382 148 D HN -0.102 nan 8.370 nan 0.000 0.571 149 Y N 2.106 122.471 120.300 0.108 0.000 2.556 149 Y HA 0.456 5.006 4.550 -0.000 0.000 0.352 149 Y C 1.277 177.149 175.900 -0.046 0.000 1.006 149 Y CA 0.026 58.163 58.100 0.061 0.000 1.277 149 Y CB 1.077 39.639 38.460 0.169 0.000 1.136 149 Y HN 0.550 nan 8.280 nan 0.000 0.523 150 G N 2.813 111.584 108.800 -0.049 0.000 3.159 150 G HA2 0.429 4.389 3.960 -0.000 0.000 0.232 150 G HA3 0.429 4.389 3.960 -0.000 0.000 0.232 150 G C 0.370 175.245 174.900 -0.042 0.000 1.116 150 G CA 0.174 45.265 45.100 -0.016 0.000 0.767 150 G HN 1.124 nan 8.290 nan 0.000 0.547 151 G N 0.269 108.983 108.800 -0.143 0.000 2.663 151 G HA2 0.187 4.147 3.960 -0.000 0.000 0.686 151 G HA3 0.187 4.147 3.960 -0.000 0.000 0.686 151 G C -0.063 174.740 174.900 -0.163 0.000 1.246 151 G CA 0.066 45.116 45.100 -0.082 0.000 0.795 151 G HN 1.288 nan 8.290 nan 0.000 0.627 152 N N -1.143 117.496 118.700 -0.102 0.000 2.671 152 N HA -0.166 4.574 4.740 -0.000 0.000 0.261 152 N C 1.314 176.748 175.510 -0.127 0.000 1.053 152 N CA 1.638 54.641 53.050 -0.079 0.000 0.732 152 N CB -0.862 37.596 38.487 -0.048 0.000 0.887 152 N HN 1.429 nan 8.380 nan 0.000 0.546 153 V N 0.625 120.411 119.914 -0.213 0.000 2.453 153 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 153 V C 2.321 178.354 176.094 -0.102 0.000 1.048 153 V CA 1.515 63.671 62.300 -0.239 0.000 1.049 153 V CB -0.473 31.128 31.823 -0.370 0.000 0.672 153 V HN 0.587 nan 8.190 nan 0.000 0.457 154 L N 0.808 121.999 121.223 -0.054 0.000 2.013 154 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 154 L C 2.028 178.900 176.870 0.003 0.000 1.073 154 L CA 2.241 57.071 54.840 -0.017 0.000 0.753 154 L CB -0.912 41.145 42.059 -0.004 0.000 0.890 154 L HN 0.319 nan 8.230 nan 0.000 0.432 155 D N -0.235 120.181 120.400 0.027 0.000 2.117 155 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 155 D C 2.215 178.536 176.300 0.036 0.000 0.982 155 D CA 1.508 55.549 54.000 0.069 0.000 0.828 155 D CB -0.326 40.574 40.800 0.166 0.000 0.967 155 D HN 0.504 nan 8.370 nan 0.000 0.464 156 A N 0.138 122.964 122.820 0.010 0.000 1.972 156 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 156 A C 2.426 179.995 177.584 -0.025 0.000 1.169 156 A CA 1.086 53.111 52.037 -0.019 0.000 0.635 156 A CB -0.788 18.184 19.000 -0.046 0.000 0.810 156 A HN 0.337 nan 8.150 nan 0.000 0.446 157 C N -1.487 117.801 119.300 -0.020 0.000 2.476 157 C HA -0.047 4.413 4.460 -0.000 0.000 0.278 157 C C 2.984 177.979 174.990 0.008 0.000 1.274 157 C CA 1.362 60.376 59.018 -0.007 0.000 1.713 157 C CB -1.393 26.342 27.740 -0.008 0.000 2.039 157 C HN 0.631 nan 8.230 nan 0.000 0.484 158 T N 2.063 116.624 114.554 0.013 0.000 2.624 158 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 158 T C 1.671 176.383 174.700 0.021 0.000 1.041 158 T CA 1.676 63.791 62.100 0.024 0.000 1.159 158 T CB -0.449 68.438 68.868 0.031 0.000 0.863 158 T HN 0.461 nan 8.240 nan 0.000 0.434 159 L N 0.595 121.818 121.223 0.001 0.000 1.994 159 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 159 L C 3.133 179.995 176.870 -0.014 0.000 1.071 159 L CA 1.414 56.241 54.840 -0.020 0.000 0.745 159 L CB -0.841 41.184 42.059 -0.056 0.000 0.892 159 L HN 0.257 nan 8.230 nan 0.000 0.431 160 A N -0.511 122.300 122.820 -0.016 0.000 1.940 160 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 160 A C 2.506 180.104 177.584 0.024 0.000 1.176 160 A CA 2.180 54.213 52.037 -0.007 0.000 0.631 160 A CB -0.572 18.422 19.000 -0.009 0.000 0.814 160 A HN 0.409 nan 8.150 nan 0.000 0.446 161 S N -0.507 115.213 115.700 0.033 0.000 2.338 161 S HA -0.124 4.346 4.470 -0.000 0.000 0.218 161 S C 1.929 176.571 174.600 0.070 0.000 1.032 161 S CA 1.367 59.597 58.200 0.050 0.000 0.999 161 S CB -0.634 62.594 63.200 0.046 0.000 0.905 161 S HN 0.336 nan 8.310 nan 0.000 0.439 162 V N 2.280 122.244 119.914 0.082 0.000 2.324 162 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 162 V C 2.626 178.837 176.094 0.196 0.000 1.060 162 V CA 1.911 64.300 62.300 0.149 0.000 1.042 162 V CB -1.239 30.655 31.823 0.119 0.000 0.650 162 V HN 0.553 nan 8.190 nan 0.000 0.450 163 A N -0.299 122.580 122.820 0.099 0.000 1.898 163 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 163 A C 2.439 180.087 177.584 0.107 0.000 1.181 163 A CA 2.013 54.102 52.037 0.087 0.000 0.620 163 A CB -0.805 18.206 19.000 0.019 0.000 0.819 163 A HN 0.587 nan 8.150 nan 0.000 0.442 164 A N -0.167 122.699 122.820 0.077 0.000 1.908 164 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 164 A C 2.183 179.797 177.584 0.051 0.000 1.181 164 A CA 1.589 53.663 52.037 0.060 0.000 0.627 164 A CB -0.652 18.378 19.000 0.051 0.000 0.818 164 A HN 0.477 nan 8.150 nan 0.000 0.445 165 L N -2.486 118.770 121.223 0.055 0.000 2.046 165 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 165 L C 2.544 179.373 176.870 -0.068 0.000 1.077 165 L CA 1.464 56.292 54.840 -0.020 0.000 0.747 165 L CB -0.627 41.411 42.059 -0.035 0.000 0.896 165 L HN 0.450 nan 8.230 nan 0.000 0.432 166 Y N -0.406 119.877 120.300 -0.027 0.000 2.352 166 Y HA -0.198 4.352 4.550 -0.000 0.000 0.292 166 Y C 2.499 178.378 175.900 -0.034 0.000 1.136 166 Y CA 1.368 59.450 58.100 -0.029 0.000 1.227 166 Y CB -0.289 38.165 38.460 -0.010 0.000 0.991 166 Y HN 0.270 nan 8.280 nan 0.000 0.545 167 N N -0.278 118.481 118.700 0.098 0.000 2.463 167 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 167 N C -0.239 175.256 175.510 -0.026 0.000 1.078 167 N CA 0.307 53.382 53.050 0.042 0.000 0.902 167 N CB 0.140 38.657 38.487 0.051 0.000 0.970 167 N HN 0.122 nan 8.380 nan 0.000 0.451 168 T N 1.625 116.138 114.554 -0.068 0.000 2.870 168 T HA 0.114 4.464 4.350 -0.000 0.000 0.300 168 T C -0.033 174.544 174.700 -0.205 0.000 0.989 168 T CA 0.255 62.278 62.100 -0.129 0.000 1.139 168 T CB 1.110 69.889 68.868 -0.149 0.000 0.920 168 T HN -0.010 nan 8.240 nan 0.000 0.537 169 K N 2.562 122.797 120.400 -0.274 0.000 2.213 169 K HA 0.510 4.830 4.320 -0.000 0.000 0.270 169 K C -0.558 175.623 176.600 -0.699 0.000 1.002 169 K CA -0.485 55.541 56.287 -0.436 0.000 0.868 169 K CB 1.248 33.477 32.500 -0.453 0.000 1.093 169 K HN 0.335 nan 8.250 nan 0.000 0.454 170 V N 4.140 123.679 119.914 -0.624 0.000 2.686 170 V HA 0.332 4.452 4.120 -0.000 0.000 0.295 170 V C -0.301 175.416 176.094 -0.629 0.000 1.057 170 V CA -0.618 61.283 62.300 -0.666 0.000 1.012 170 V CB 0.421 31.959 31.823 -0.476 0.000 1.006 170 V HN 0.578 nan 8.190 nan 0.000 0.477 171 Y N 0.786 121.015 120.300 -0.118 0.000 2.596 171 Y HA 0.634 5.184 4.550 -0.000 0.000 0.326 171 Y C 0.757 176.745 175.900 0.147 0.000 1.167 171 Y CA -0.852 57.274 58.100 0.043 0.000 1.246 171 Y CB 0.883 39.392 38.460 0.081 0.000 1.347 171 Y HN 0.608 nan 8.280 nan 0.000 0.515 172 K N 0.235 120.829 120.400 0.324 0.000 2.355 172 K HA 0.524 4.844 4.320 -0.000 0.000 0.270 172 K C -0.790 175.946 176.600 0.227 0.000 1.003 172 K CA -0.392 56.025 56.287 0.218 0.000 0.957 172 K CB -0.202 32.386 32.500 0.147 0.000 0.939 172 K HN 0.536 nan 8.250 nan 0.000 0.482 173 V N 0.779 120.796 119.914 0.170 0.000 2.250 173 V HA 0.507 4.627 4.120 -0.000 0.000 0.268 173 V C 0.494 176.618 176.094 0.050 0.000 1.043 173 V CA -0.663 61.707 62.300 0.116 0.000 0.814 173 V CB 0.097 31.977 31.823 0.095 0.000 1.072 173 V HN 0.954 nan 8.190 nan 0.000 0.451 174 E N 2.208 122.433 120.200 0.041 0.000 2.159 174 E HA 0.522 4.872 4.350 -0.000 0.000 0.272 174 E C 0.379 176.979 176.600 -0.000 0.000 1.138 174 E CA 0.558 56.971 56.400 0.020 0.000 0.915 174 E CB 0.387 30.098 29.700 0.020 0.000 1.028 174 E HN 1.081 nan 8.360 nan 0.000 0.423 181 S N 0.233 115.917 115.700 -0.027 0.000 2.570 181 S HA 0.856 5.326 4.470 -0.000 0.000 0.286 181 S C -0.471 174.133 174.600 0.006 0.000 1.099 181 S CA -0.169 58.023 58.200 -0.014 0.000 0.913 181 S CB 1.586 64.782 63.200 -0.007 0.000 1.085 181 S HN 1.624 nan 8.310 nan 0.000 0.480 182 V N 2.570 122.500 119.914 0.026 0.000 2.686 182 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 182 V C 0.328 176.450 176.094 0.047 0.000 1.057 182 V CA -1.003 61.349 62.300 0.087 0.000 1.012 182 V CB 1.468 33.380 31.823 0.147 0.000 1.006 182 V HN 0.901 nan 8.190 nan 0.000 0.477 183 N N 2.605 121.346 118.700 0.067 0.000 2.569 183 N HA 0.263 5.003 4.740 -0.000 0.000 0.254 183 N C 0.027 175.477 175.510 -0.099 0.000 1.004 183 N CA -0.561 52.489 53.050 0.001 0.000 0.904 183 N CB 1.080 39.588 38.487 0.036 0.000 1.165 183 N HN 0.642 nan 8.380 nan 0.000 0.513 184 K N 2.062 122.289 120.400 -0.290 0.000 2.627 184 K HA 0.052 4.372 4.320 -0.000 0.000 0.212 184 K C 0.242 176.533 176.600 -0.515 0.000 1.041 184 K CA 0.048 55.864 56.287 -0.785 0.000 1.205 184 K CB -0.033 32.059 32.500 -0.681 0.000 0.936 184 K HN 0.585 nan 8.250 nan 0.000 0.489 185 N N -1.654 116.955 118.700 -0.150 0.000 2.036 185 N HA -0.043 4.697 4.740 -0.000 0.000 0.228 185 N C -0.326 175.243 175.510 0.098 0.000 1.368 185 N CA -0.058 52.999 53.050 0.011 0.000 0.846 185 N CB 0.137 38.615 38.487 -0.015 0.000 1.145 185 N HN 0.040 nan 8.380 nan 0.000 0.502 186 E N 1.107 121.385 120.200 0.131 0.000 2.028 186 E HA 0.517 4.867 4.350 -0.000 0.000 0.266 186 E C -0.601 176.133 176.600 0.224 0.000 0.962 186 E CA -0.763 55.721 56.400 0.140 0.000 0.784 186 E CB 0.668 30.426 29.700 0.098 0.000 1.114 186 E HN 0.199 nan 8.360 nan 0.000 0.414 187 V N 3.691 123.711 119.914 0.176 0.000 2.439 187 V HA 0.012 4.132 4.120 -0.000 0.000 0.271 187 V C 1.549 177.646 176.094 0.006 0.000 1.040 187 V CA -0.031 62.308 62.300 0.066 0.000 1.002 187 V CB 1.053 32.870 31.823 -0.009 0.000 1.000 187 V HN 0.728 nan 8.190 nan 0.000 0.477 188 V N 4.437 124.336 119.914 -0.026 0.000 2.446 188 V HA 0.330 4.450 4.120 -0.000 0.000 0.244 188 V C 1.241 177.304 176.094 -0.051 0.000 1.039 188 V CA 1.943 64.237 62.300 -0.010 0.000 1.045 188 V CB 0.162 32.006 31.823 0.036 0.000 0.681 188 V HN 1.062 nan 8.190 nan 0.000 0.459 189 G N -1.102 107.629 108.800 -0.115 0.000 2.474 189 G HA2 0.325 4.285 3.960 -0.000 0.000 0.234 189 G HA3 0.325 4.285 3.960 -0.000 0.000 0.234 189 G C -1.451 173.345 174.900 -0.173 0.000 1.204 189 G CA -0.620 44.411 45.100 -0.115 0.000 0.939 189 G HN 0.029 nan 8.290 nan 0.000 0.491 190 K N -0.671 119.634 120.400 -0.158 0.000 2.313 190 K HA 0.645 4.965 4.320 -0.000 0.000 0.235 190 K C -1.019 175.450 176.600 -0.220 0.000 1.035 190 K CA -0.941 55.233 56.287 -0.189 0.000 0.868 190 K CB 2.177 34.590 32.500 -0.144 0.000 1.232 190 K HN 0.208 nan 8.250 nan 0.000 0.459 191 L N 3.032 124.102 121.223 -0.255 0.000 2.456 191 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 191 L C -1.887 174.837 176.870 -0.242 0.000 1.189 191 L CA -1.387 53.295 54.840 -0.264 0.000 0.846 191 L CB -0.186 41.706 42.059 -0.278 0.000 1.111 191 L HN 0.399 nan 8.230 nan 0.000 0.475 192 P HA 0.103 nan 4.420 nan 0.000 0.249 192 P C -0.894 176.285 177.300 -0.202 0.000 1.737 192 P CA 0.068 63.072 63.100 -0.160 0.000 1.128 192 P CB -0.240 31.396 31.700 -0.106 0.000 1.942 193 L N 3.021 124.083 121.223 -0.268 0.000 2.272 193 L HA 0.306 4.646 4.340 -0.000 0.000 0.289 193 L C 1.642 178.371 176.870 -0.235 0.000 1.032 193 L CA -0.574 54.071 54.840 -0.324 0.000 0.810 193 L CB 0.934 42.607 42.059 -0.644 0.000 1.205 193 L HN 0.051 nan 8.230 nan 0.000 0.422 194 N N 2.311 120.815 118.700 -0.327 0.000 2.171 194 N HA -0.056 4.684 4.740 -0.000 0.000 0.184 194 N C -0.686 174.666 175.510 -0.264 0.000 1.021 194 N CA 1.165 53.967 53.050 -0.414 0.000 0.854 194 N CB 0.228 38.252 38.487 -0.772 0.000 0.994 194 N HN 0.562 nan 8.380 nan 0.000 0.426 195 Y N -2.991 117.391 120.300 0.137 0.000 2.732 195 Y HA 0.477 5.027 4.550 -0.000 0.000 0.342 195 Y C -3.022 173.021 175.900 0.238 0.000 1.203 195 Y CA -2.503 55.708 58.100 0.184 0.000 1.092 195 Y CB 0.005 38.522 38.460 0.095 0.000 1.345 195 Y HN -0.198 nan 8.280 nan 0.000 0.458 196 P HA 0.456 nan 4.420 nan 0.000 0.274 196 P C -0.977 176.474 177.300 0.252 0.000 1.256 196 P CA -0.283 62.972 63.100 0.259 0.000 0.795 196 P CB 2.189 33.876 31.700 -0.021 0.000 1.038 197 V N 0.510 120.531 119.914 0.178 0.000 2.841 197 V HA 0.377 4.497 4.120 -0.000 0.000 0.310 197 V C -0.017 176.133 176.094 0.094 0.000 1.090 197 V CA -0.748 61.639 62.300 0.144 0.000 0.930 197 V CB 2.376 34.296 31.823 0.162 0.000 1.014 197 V HN 0.498 nan 8.190 nan 0.000 0.425 198 V N 1.231 121.204 119.914 0.098 0.000 2.769 198 V HA 0.809 4.929 4.120 -0.000 0.000 0.312 198 V C -0.279 175.890 176.094 0.126 0.000 1.061 198 V CA -0.376 61.974 62.300 0.084 0.000 0.931 198 V CB 1.932 33.785 31.823 0.050 0.000 1.010 198 V HN 0.779 nan 8.190 nan 0.000 0.433 199 T N 5.216 119.832 114.554 0.104 0.000 2.779 199 T HA 0.735 5.085 4.350 -0.000 0.000 0.280 199 T C -0.609 174.203 174.700 0.186 0.000 0.987 199 T CA 0.021 62.195 62.100 0.123 0.000 0.966 199 T CB 1.065 69.972 68.868 0.065 0.000 0.933 199 T HN 0.581 nan 8.240 nan 0.000 0.442 200 I N 2.664 123.395 120.570 0.267 0.000 2.362 200 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 200 I C 0.211 176.493 176.117 0.275 0.000 0.994 200 I CA -0.053 61.447 61.300 0.334 0.000 1.158 200 I CB 1.852 40.088 38.000 0.393 0.000 1.315 200 I HN 0.489 nan 8.210 nan 0.000 0.451 201 S N 5.075 120.890 115.700 0.191 0.000 2.442 201 S HA 0.607 5.077 4.470 -0.000 0.000 0.297 201 S C -0.374 174.275 174.600 0.083 0.000 1.131 201 S CA -0.603 57.663 58.200 0.110 0.000 1.092 201 S CB 1.188 64.418 63.200 0.049 0.000 0.998 201 S HN 0.281 nan 8.310 nan 0.000 0.478 202 V N 3.021 123.007 119.914 0.120 0.000 2.384 202 V HA 0.687 4.807 4.120 -0.000 0.000 0.287 202 V C 0.182 176.313 176.094 0.061 0.000 1.020 202 V CA -0.802 61.551 62.300 0.089 0.000 0.850 202 V CB 1.220 33.138 31.823 0.158 0.000 0.987 202 V HN 0.939 nan 8.190 nan 0.000 0.436 203 A N 4.324 127.161 122.820 0.028 0.000 2.292 203 A HA 0.715 5.035 4.320 -0.000 0.000 0.319 203 A C -0.094 177.520 177.584 0.051 0.000 1.206 203 A CA -0.694 51.367 52.037 0.040 0.000 0.835 203 A CB 0.761 19.786 19.000 0.040 0.000 1.164 203 A HN 0.879 nan 8.150 nan 0.000 0.505 204 K N 2.558 122.996 120.400 0.063 0.000 2.263 204 K HA 0.474 4.794 4.320 -0.000 0.000 0.282 204 K C -1.343 175.319 176.600 0.103 0.000 1.089 204 K CA -0.024 56.307 56.287 0.073 0.000 0.907 204 K CB 0.557 33.090 32.500 0.055 0.000 1.148 204 K HN 0.306 nan 8.250 nan 0.000 0.470 205 V N 5.136 125.149 119.914 0.165 0.000 2.384 205 V HA 0.222 4.342 4.120 -0.000 0.000 0.287 205 V C 0.504 176.750 176.094 0.253 0.000 1.020 205 V CA -0.390 62.048 62.300 0.231 0.000 0.850 205 V CB 0.660 32.719 31.823 0.394 0.000 0.987 205 V HN 1.142 nan 8.190 nan 0.000 0.436 206 D N 3.534 124.029 120.400 0.159 0.000 4.134 206 D HA -0.316 4.324 4.640 -0.000 0.000 0.141 206 D C 1.509 177.816 176.300 0.012 0.000 0.779 206 D CA 2.444 56.507 54.000 0.105 0.000 1.126 206 D CB -0.315 40.599 40.800 0.191 0.000 0.523 206 D HN 0.788 nan 8.370 nan 0.000 0.513 207 K N -0.677 119.647 120.400 -0.127 0.000 2.358 207 K HA 0.172 4.492 4.320 -0.000 0.000 0.200 207 K C 0.115 176.520 176.600 -0.325 0.000 1.030 207 K CA -0.200 55.923 56.287 -0.273 0.000 1.097 207 K CB 0.246 32.509 32.500 -0.395 0.000 0.862 207 K HN 0.394 nan 8.250 nan 0.000 0.534 208 Y N 1.461 121.798 120.300 0.062 0.000 2.354 208 Y HA 0.418 4.968 4.550 0.000 0.000 0.322 208 Y C 0.146 176.029 175.900 -0.029 0.000 1.253 208 Y CA -1.139 56.967 58.100 0.010 0.000 1.272 208 Y CB 1.089 39.554 38.460 0.009 0.000 1.255 208 Y HN -0.165 nan 8.280 nan 0.000 0.500 209 L N 2.281 123.554 121.223 0.084 0.000 2.329 209 L HA 0.713 5.053 4.340 -0.000 0.000 0.279 209 L C -1.101 175.719 176.870 -0.083 0.000 1.014 209 L CA -1.010 53.836 54.840 0.011 0.000 0.814 209 L CB 1.706 43.775 42.059 0.017 0.000 1.257 209 L HN 0.325 nan 8.230 nan 0.000 0.424 210 V N 3.332 123.186 119.914 -0.101 0.000 2.569 210 V HA 0.327 4.447 4.120 -0.000 0.000 0.301 210 V C -0.180 175.837 176.094 -0.128 0.000 1.044 210 V CA -0.647 61.539 62.300 -0.189 0.000 0.874 210 V CB 2.479 34.132 31.823 -0.282 0.000 1.002 210 V HN 0.402 nan 8.190 nan 0.000 0.424 211 V N 3.972 123.791 119.914 -0.158 0.000 2.498 211 V HA 0.328 4.448 4.120 -0.000 0.000 0.279 211 V C 0.377 176.267 176.094 -0.340 0.000 1.048 211 V CA 0.029 62.213 62.300 -0.193 0.000 0.967 211 V CB 1.094 32.814 31.823 -0.172 0.000 0.988 211 V HN 1.143 nan 8.190 nan 0.000 0.473 212 D N 4.273 124.441 120.400 -0.387 0.000 3.357 212 D HA -0.118 4.522 4.640 -0.000 0.000 0.238 212 D C -2.324 173.847 176.300 -0.216 0.000 1.126 212 D CA -0.080 53.664 54.000 -0.427 0.000 0.984 212 D CB 0.010 40.244 40.800 -0.943 0.000 0.925 212 D HN 0.413 nan 8.370 nan 0.000 0.414 213 P HA 0.152 nan 4.420 nan 0.000 0.271 213 P C 0.003 177.288 177.300 -0.026 0.000 1.216 213 P CA -0.169 62.908 63.100 -0.039 0.000 0.771 213 P CB 0.830 32.532 31.700 0.003 0.000 0.864 214 D N 2.521 122.921 120.400 0.000 0.000 2.478 214 D HA 0.012 4.652 4.640 -0.000 0.000 0.274 214 D C 1.258 177.571 176.300 0.021 0.000 1.234 214 D CA -0.512 53.490 54.000 0.003 0.000 1.069 214 D CB -0.246 40.559 40.800 0.009 0.000 1.113 214 D HN 0.072 nan 8.370 nan 0.000 0.571 215 L N -0.004 121.228 121.223 0.016 0.000 2.017 215 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 215 L C 1.607 178.480 176.870 0.005 0.000 1.073 215 L CA 1.936 56.780 54.840 0.008 0.000 0.745 215 L CB -0.988 41.051 42.059 -0.034 0.000 0.894 215 L HN 0.385 nan 8.230 nan 0.000 0.432 216 D N -0.494 119.913 120.400 0.012 0.000 2.104 216 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 216 D C 2.036 178.352 176.300 0.027 0.000 0.994 216 D CA 1.571 55.580 54.000 0.013 0.000 0.830 216 D CB 0.063 40.867 40.800 0.008 0.000 0.959 216 D HN 0.502 nan 8.370 nan 0.000 0.452 217 E N 0.650 120.883 120.200 0.054 0.000 2.110 217 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 217 E C 2.066 178.715 176.600 0.082 0.000 0.988 217 E CA 0.713 57.173 56.400 0.099 0.000 0.804 217 E CB 0.045 29.832 29.700 0.145 0.000 0.745 217 E HN 0.369 nan 8.360 nan 0.000 0.458 218 E N 0.241 120.477 120.200 0.060 0.000 2.072 218 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 218 E C 2.200 178.829 176.600 0.047 0.000 0.985 218 E CA 1.363 57.798 56.400 0.059 0.000 0.801 218 E CB -0.020 29.725 29.700 0.074 0.000 0.750 218 E HN 0.218 nan 8.360 nan 0.000 0.452 219 S N 0.875 116.594 115.700 0.031 0.000 2.474 219 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 219 S C 1.958 176.572 174.600 0.022 0.000 0.997 219 S CA 0.837 59.048 58.200 0.019 0.000 0.949 219 S CB -0.515 62.690 63.200 0.008 0.000 0.766 219 S HN 0.428 nan 8.310 nan 0.000 0.517 220 I N -1.250 119.339 120.570 0.031 0.000 4.139 220 I HA 0.393 4.563 4.170 -0.000 0.000 0.335 220 I C 0.750 176.899 176.117 0.054 0.000 1.327 220 I CA -0.830 60.489 61.300 0.031 0.000 1.112 220 I CB -0.031 37.977 38.000 0.013 0.000 1.058 220 I HN 0.231 nan 8.210 nan 0.000 0.396 221 M N 0.791 120.432 119.600 0.068 0.000 2.245 221 M HA 0.225 4.705 4.480 -0.000 0.000 0.330 221 M C 0.012 176.346 176.300 0.058 0.000 1.098 221 M CA 0.451 55.800 55.300 0.080 0.000 1.172 221 M CB 0.703 33.350 32.600 0.079 0.000 1.467 221 M HN -0.084 nan 8.290 nan 0.000 0.454 222 D N 2.035 122.470 120.400 0.059 0.000 2.103 222 D HA 0.244 4.884 4.640 -0.000 0.000 0.199 222 D C 0.380 176.701 176.300 0.035 0.000 0.978 222 D CA 1.702 55.727 54.000 0.042 0.000 0.829 222 D CB 0.084 40.908 40.800 0.039 0.000 0.981 222 D HN 0.751 nan 8.370 nan 0.000 0.464 223 A N -0.767 122.076 122.820 0.038 0.000 2.601 223 A HA 0.561 4.881 4.320 -0.000 0.000 0.291 223 A C -1.389 176.215 177.584 0.032 0.000 1.075 223 A CA -0.874 51.181 52.037 0.029 0.000 0.671 223 A CB 1.441 20.453 19.000 0.020 0.000 1.277 223 A HN 0.047 nan 8.150 nan 0.000 0.417 224 K N 0.339 120.752 120.400 0.021 0.000 2.395 224 K HA 0.881 5.201 4.320 -0.000 0.000 0.247 224 K C -1.520 175.072 176.600 -0.013 0.000 0.973 224 K CA -0.643 55.655 56.287 0.018 0.000 0.828 224 K CB 2.311 34.824 32.500 0.022 0.000 1.272 224 K HN 0.842 nan 8.250 nan 0.000 0.439 225 I N 1.248 121.808 120.570 -0.018 0.000 2.582 225 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 225 I C -1.520 174.482 176.117 -0.191 0.000 1.066 225 I CA -0.474 60.747 61.300 -0.132 0.000 1.053 225 I CB 2.407 40.335 38.000 -0.119 0.000 1.241 225 I HN 0.824 nan 8.210 nan 0.000 0.421 226 S N 6.604 122.089 115.700 -0.359 0.000 2.482 226 S HA 0.652 5.122 4.470 -0.000 0.000 0.303 226 S C -1.036 173.253 174.600 -0.519 0.000 1.091 226 S CA -0.381 57.668 58.200 -0.252 0.000 1.057 226 S CB 1.213 64.345 63.200 -0.114 0.000 1.031 226 S HN 0.382 nan 8.310 nan 0.000 0.485 227 F N 1.169 121.098 119.950 -0.036 0.000 2.493 227 F HA 0.463 4.990 4.527 -0.000 0.000 0.329 227 F C 0.574 176.218 175.800 -0.260 0.000 1.126 227 F CA -0.597 57.288 58.000 -0.193 0.000 0.937 227 F CB 1.787 40.669 39.000 -0.196 0.000 1.146 227 F HN 0.370 nan 8.300 nan 0.000 0.442 228 S N 2.791 118.371 115.700 -0.200 0.000 2.480 228 S HA 0.599 5.069 4.470 -0.000 0.000 0.286 228 S C -1.281 173.131 174.600 -0.313 0.000 1.180 228 S CA -0.548 57.565 58.200 -0.144 0.000 1.075 228 S CB 0.542 63.700 63.200 -0.069 0.000 0.996 228 S HN 0.447 nan 8.310 nan 0.000 0.487 229 Y N 0.757 121.095 120.300 0.062 0.000 2.477 229 Y HA 0.412 4.962 4.550 -0.000 0.000 0.347 229 Y C 0.952 176.839 175.900 -0.021 0.000 0.981 229 Y CA -0.970 57.142 58.100 0.019 0.000 1.033 229 Y CB 1.698 40.162 38.460 0.007 0.000 1.245 229 Y HN 0.658 nan 8.280 nan 0.000 0.455 230 T N -0.822 113.783 114.554 0.085 0.000 2.874 230 T HA 0.245 4.595 4.350 -0.000 0.000 0.281 230 T C -2.120 172.498 174.700 -0.136 0.000 0.994 230 T CA -2.004 60.014 62.100 -0.136 0.000 1.015 230 T CB 1.476 70.110 68.868 -0.390 0.000 1.028 230 T HN 0.317 nan 8.240 nan 0.000 0.523 231 P HA -0.104 nan 4.420 nan 0.000 0.216 231 P C 0.900 178.125 177.300 -0.125 0.000 1.150 231 P CA 1.162 64.177 63.100 -0.141 0.000 0.843 231 P CB -0.081 31.541 31.700 -0.130 0.000 0.787 232 D N -1.470 118.839 120.400 -0.153 0.000 2.319 232 D HA 0.028 4.668 4.640 -0.000 0.000 0.230 232 D C 0.324 176.584 176.300 -0.067 0.000 1.094 232 D CA -0.243 53.698 54.000 -0.098 0.000 0.856 232 D CB -0.526 40.220 40.800 -0.090 0.000 0.915 232 D HN -0.069 nan 8.370 nan 0.000 0.517 233 L N -0.742 120.454 121.223 -0.046 0.000 3.610 233 L HA -0.190 4.150 4.340 -0.000 0.000 0.425 233 L C -0.018 176.926 176.870 0.122 0.000 1.254 233 L CA 0.274 55.124 54.840 0.017 0.000 0.874 233 L CB -2.260 39.737 42.059 -0.103 0.000 1.932 233 L HN 0.192 nan 8.230 nan 0.000 0.790 234 K N 0.394 120.854 120.400 0.100 0.000 2.234 234 K HA 0.572 4.892 4.320 -0.000 0.000 0.282 234 K C 0.463 177.140 176.600 0.127 0.000 1.039 234 K CA -0.682 55.660 56.287 0.091 0.000 0.928 234 K CB 0.642 33.156 32.500 0.024 0.000 1.039 234 K HN 0.242 nan 8.250 nan 0.000 0.470 235 I N 3.996 124.614 120.570 0.080 0.000 2.618 235 I HA -0.053 4.117 4.170 -0.000 0.000 0.284 235 I C 0.703 176.783 176.117 -0.061 0.000 1.146 235 I CA 0.028 61.274 61.300 -0.091 0.000 1.425 235 I CB 1.036 39.008 38.000 -0.047 0.000 1.383 235 I HN 0.410 nan 8.210 nan 0.000 0.562 236 V N 5.001 124.852 119.914 -0.105 0.000 3.337 236 V HA 0.493 4.613 4.120 -0.000 0.000 0.307 236 V C 0.228 176.293 176.094 -0.048 0.000 1.505 236 V CA 0.400 62.677 62.300 -0.039 0.000 1.072 236 V CB 0.680 32.507 31.823 0.007 0.000 0.929 236 V HN 0.970 nan 8.190 nan 0.000 0.455 237 G N 0.733 109.480 108.800 -0.087 0.000 2.433 237 G HA2 0.474 4.434 3.960 -0.000 0.000 0.306 237 G HA3 0.474 4.434 3.960 -0.000 0.000 0.306 237 G C -1.606 173.206 174.900 -0.146 0.000 1.627 237 G CA -0.489 44.557 45.100 -0.090 0.000 0.893 237 G HN 0.091 nan 8.290 nan 0.000 0.648 238 I N 0.575 121.046 120.570 -0.165 0.000 2.619 238 I HA 0.590 4.760 4.170 -0.000 0.000 0.292 238 I C -0.657 175.315 176.117 -0.242 0.000 1.100 238 I CA -0.890 60.229 61.300 -0.301 0.000 1.043 238 I CB 2.676 40.502 38.000 -0.291 0.000 1.239 238 I HN 0.446 nan 8.210 nan 0.000 0.420 239 Q N 5.514 125.140 119.800 -0.290 0.000 2.295 239 Q HA 0.295 4.635 4.340 -0.000 0.000 0.259 239 Q C -1.140 174.751 176.000 -0.181 0.000 0.966 239 Q CA -0.609 55.084 55.803 -0.182 0.000 0.763 239 Q CB 1.736 30.401 28.738 -0.121 0.000 1.283 239 Q HN 0.484 nan 8.270 nan 0.000 0.445 240 K N 1.889 122.206 120.400 -0.137 0.000 2.270 240 K HA 0.566 4.886 4.320 -0.000 0.000 0.276 240 K C -0.957 175.611 176.600 -0.053 0.000 1.023 240 K CA 0.058 56.290 56.287 -0.092 0.000 0.955 240 K CB 0.932 33.393 32.500 -0.064 0.000 0.975 240 K HN 0.604 nan 8.250 nan 0.000 0.471 241 S N 0.729 116.409 115.700 -0.033 0.000 2.536 241 S HA 0.726 5.196 4.470 -0.000 0.000 0.271 241 S C -1.368 173.235 174.600 0.005 0.000 1.134 241 S CA 0.223 58.416 58.200 -0.011 0.000 0.897 241 S CB 1.586 64.781 63.200 -0.007 0.000 1.094 241 S HN 1.067 nan 8.310 nan 0.000 0.473 242 G N 2.452 111.260 108.800 0.013 0.000 2.539 242 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 242 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 242 G C -0.448 174.461 174.900 0.014 0.000 1.258 242 G CA -0.598 44.513 45.100 0.019 0.000 0.846 242 G HN 0.666 nan 8.290 nan 0.000 0.647 243 K N 0.015 120.425 120.400 0.016 0.000 2.487 243 K HA 0.274 4.594 4.320 -0.000 0.000 0.192 243 K C 1.531 178.138 176.600 0.012 0.000 1.027 243 K CA 0.709 57.003 56.287 0.012 0.000 1.054 243 K CB 0.424 32.931 32.500 0.011 0.000 0.824 243 K HN 0.782 nan 8.250 nan 0.000 0.510 244 G N 0.266 109.074 108.800 0.014 0.000 2.705 244 G HA2 0.374 4.334 3.960 -0.000 0.000 0.299 244 G HA3 0.374 4.334 3.960 -0.000 0.000 0.299 244 G C -0.457 174.451 174.900 0.012 0.000 1.315 244 G CA -0.612 44.497 45.100 0.014 0.000 1.045 244 G HN 0.155 nan 8.290 nan 0.000 0.517 245 S N -1.631 114.076 115.700 0.012 0.000 2.786 245 S HA 0.842 5.312 4.470 -0.000 0.000 0.307 245 S C -0.399 174.210 174.600 0.015 0.000 1.121 245 S CA -0.753 57.454 58.200 0.011 0.000 0.975 245 S CB 1.859 65.064 63.200 0.008 0.000 1.220 245 S HN 0.642 nan 8.310 nan 0.000 0.550 246 M N 1.842 121.451 119.600 0.015 0.000 2.365 246 M HA 0.346 4.826 4.480 -0.000 0.000 0.288 246 M C -0.512 175.799 176.300 0.018 0.000 1.152 246 M CA -0.327 54.985 55.300 0.020 0.000 0.948 246 M CB 2.354 34.971 32.600 0.027 0.000 1.729 246 M HN 1.067 nan 8.290 nan 0.000 0.487 247 S N 2.958 118.667 115.700 0.016 0.000 2.608 247 S HA 0.363 4.833 4.470 -0.000 0.000 0.261 247 S C 0.938 175.550 174.600 0.020 0.000 1.314 247 S CA -0.532 57.675 58.200 0.013 0.000 0.992 247 S CB 0.649 63.852 63.200 0.005 0.000 0.935 247 S HN 0.766 nan 8.310 nan 0.000 0.564 248 L N 0.909 122.142 121.223 0.017 0.000 1.994 248 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 248 L C 2.977 179.862 176.870 0.025 0.000 1.071 248 L CA 1.638 56.491 54.840 0.022 0.000 0.745 248 L CB -0.781 41.288 42.059 0.016 0.000 0.892 248 L HN 0.729 nan 8.230 nan 0.000 0.431 249 Q N -0.405 119.404 119.800 0.015 0.000 2.224 249 Q HA -0.177 4.163 4.340 -0.000 0.000 0.203 249 Q C 1.817 177.827 176.000 0.016 0.000 0.970 249 Q CA 1.125 56.935 55.803 0.012 0.000 0.865 249 Q CB -0.142 28.597 28.738 0.002 0.000 0.922 249 Q HN 0.413 nan 8.270 nan 0.000 0.445 250 D N 0.744 121.156 120.400 0.020 0.000 2.092 250 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 250 D C 1.815 178.149 176.300 0.056 0.000 0.994 250 D CA 1.132 55.149 54.000 0.030 0.000 0.828 250 D CB -0.081 40.736 40.800 0.029 0.000 0.963 250 D HN 0.264 nan 8.370 nan 0.000 0.450 251 I N 0.904 121.518 120.570 0.073 0.000 2.226 251 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 251 I C 2.246 178.427 176.117 0.105 0.000 1.100 251 I CA 0.905 62.283 61.300 0.130 0.000 1.374 251 I CB -0.149 37.926 38.000 0.126 0.000 1.057 251 I HN -0.060 nan 8.210 nan 0.000 0.413 252 D N 0.872 121.305 120.400 0.054 0.000 2.103 252 D HA -0.250 4.390 4.640 -0.000 0.000 0.190 252 D C 2.182 178.472 176.300 -0.016 0.000 0.997 252 D CA 1.825 55.835 54.000 0.017 0.000 0.833 252 D CB -0.097 40.709 40.800 0.011 0.000 0.961 252 D HN 0.369 nan 8.370 nan 0.000 0.447 253 Q N -0.098 119.698 119.800 -0.006 0.000 2.124 253 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 253 Q C 2.279 178.259 176.000 -0.034 0.000 0.977 253 Q CA 1.430 57.220 55.803 -0.021 0.000 0.850 253 Q CB -0.181 28.552 28.738 -0.008 0.000 0.901 253 Q HN 0.319 nan 8.270 nan 0.000 0.429 254 A N 1.684 124.508 122.820 0.007 0.000 1.873 254 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 254 A C 2.027 179.517 177.584 -0.157 0.000 1.193 254 A CA 2.036 54.099 52.037 0.044 0.000 0.629 254 A CB -0.694 18.437 19.000 0.219 0.000 0.826 254 A HN 0.476 nan 8.150 nan 0.000 0.447 255 E N 0.393 120.360 120.200 -0.389 0.000 2.077 255 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 255 E C 1.636 178.010 176.600 -0.377 0.000 0.989 255 E CA 1.886 57.766 56.400 -0.867 0.000 0.800 255 E CB -0.569 28.686 29.700 -0.741 0.000 0.746 255 E HN 0.491 nan 8.360 nan 0.000 0.452 256 N N -0.152 118.426 118.700 -0.204 0.000 2.036 256 N HA -0.131 4.609 4.740 -0.000 0.000 0.195 256 N C 1.672 177.107 175.510 -0.125 0.000 1.037 256 N CA 2.341 55.312 53.050 -0.132 0.000 0.855 256 N CB -0.809 37.628 38.487 -0.084 0.000 1.033 256 N HN 0.383 nan 8.380 nan 0.000 0.423 257 T N 0.468 114.961 114.554 -0.101 0.000 2.701 257 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 257 T C 1.953 176.616 174.700 -0.062 0.000 1.040 257 T CA 1.481 63.541 62.100 -0.066 0.000 1.147 257 T CB -0.695 68.152 68.868 -0.035 0.000 0.865 257 T HN 0.331 nan 8.240 nan 0.000 0.426 258 A N 1.675 124.460 122.820 -0.059 0.000 1.927 258 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 258 A C 2.322 179.877 177.584 -0.048 0.000 1.185 258 A CA 2.250 54.317 52.037 0.050 0.000 0.639 258 A CB -0.672 18.385 19.000 0.094 0.000 0.820 258 A HN 0.444 nan 8.150 nan 0.000 0.451 259 R N -0.061 120.292 120.500 -0.244 0.000 2.062 259 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 259 R C 2.385 178.460 176.300 -0.376 0.000 1.128 259 R CA 1.701 57.443 56.100 -0.597 0.000 0.960 259 R CB -0.269 29.748 30.300 -0.470 0.000 0.855 259 R HN 0.641 nan 8.270 nan 0.000 0.432 260 S N -1.219 114.355 115.700 -0.210 0.000 2.555 260 S HA -0.021 4.449 4.470 -0.000 0.000 0.230 260 S C 1.369 175.910 174.600 -0.098 0.000 0.978 260 S CA 1.076 59.190 58.200 -0.143 0.000 0.934 260 S CB 0.234 63.375 63.200 -0.099 0.000 0.766 260 S HN 0.281 nan 8.310 nan 0.000 0.533 261 T N 2.112 116.620 114.554 -0.076 0.000 2.939 261 T HA 0.316 4.666 4.350 -0.000 0.000 0.254 261 T C 2.288 176.964 174.700 -0.039 0.000 1.041 261 T CA 0.743 62.844 62.100 0.001 0.000 1.142 261 T CB -0.663 68.272 68.868 0.112 0.000 0.874 261 T HN 0.546 nan 8.240 nan 0.000 0.452 262 A N 1.759 124.516 122.820 -0.105 0.000 1.927 262 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 262 A C 2.517 180.020 177.584 -0.135 0.000 1.185 262 A CA 2.029 53.986 52.037 -0.133 0.000 0.639 262 A CB -1.347 17.443 19.000 -0.350 0.000 0.820 262 A HN 0.366 nan 8.150 nan 0.000 0.451 263 V N -0.154 119.666 119.914 -0.157 0.000 2.255 263 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 263 V C 2.404 178.444 176.094 -0.090 0.000 1.051 263 V CA 2.567 64.794 62.300 -0.121 0.000 1.018 263 V CB -0.920 30.835 31.823 -0.114 0.000 0.641 263 V HN 0.582 nan 8.190 nan 0.000 0.445 264 K N -0.143 120.210 120.400 -0.078 0.000 2.057 264 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 264 K C 2.111 178.659 176.600 -0.086 0.000 1.049 264 K CA 1.460 57.709 56.287 -0.063 0.000 0.931 264 K CB -0.435 32.043 32.500 -0.036 0.000 0.714 264 K HN 0.274 nan 8.250 nan 0.000 0.440 265 L N 1.195 122.342 121.223 -0.127 0.000 2.056 265 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 265 L C 1.898 178.688 176.870 -0.132 0.000 1.078 265 L CA 1.384 56.104 54.840 -0.200 0.000 0.749 265 L CB -0.239 41.616 42.059 -0.340 0.000 0.901 265 L HN 0.140 nan 8.230 nan 0.000 0.433 266 L N -0.707 120.456 121.223 -0.099 0.000 2.042 266 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 266 L C 2.546 179.375 176.870 -0.068 0.000 1.076 266 L CA 1.507 56.303 54.840 -0.074 0.000 0.749 266 L CB -0.499 41.522 42.059 -0.064 0.000 0.893 266 L HN 0.365 nan 8.230 nan 0.000 0.432 267 E N -0.480 119.680 120.200 -0.067 0.000 2.058 267 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 267 E C 2.092 178.660 176.600 -0.053 0.000 0.997 267 E CA 1.475 57.840 56.400 -0.058 0.000 0.801 267 E CB -0.033 29.634 29.700 -0.055 0.000 0.746 267 E HN 0.475 nan 8.360 nan 0.000 0.450 268 E N 0.331 120.504 120.200 -0.046 0.000 2.158 268 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 268 E C 2.175 178.815 176.600 0.067 0.000 0.982 268 E CA 0.160 56.553 56.400 -0.011 0.000 0.823 268 E CB 0.104 29.801 29.700 -0.005 0.000 0.766 268 E HN 0.069 nan 8.360 nan 0.000 0.468 269 L N 1.696 122.929 121.223 0.016 0.000 2.046 269 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 269 L C 1.910 178.775 176.870 -0.008 0.000 1.077 269 L CA 1.871 56.720 54.840 0.016 0.000 0.747 269 L CB -0.213 41.811 42.059 -0.059 0.000 0.896 269 L HN -0.086 nan 8.230 nan 0.000 0.432 270 K N -0.477 119.889 120.400 -0.058 0.000 2.097 270 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 270 K C 2.120 178.678 176.600 -0.069 0.000 1.049 270 K CA 1.570 57.803 56.287 -0.090 0.000 0.933 270 K CB -0.133 32.315 32.500 -0.086 0.000 0.717 270 K HN 0.335 nan 8.250 nan 0.000 0.442 271 K N -0.064 120.294 120.400 -0.071 0.000 2.063 271 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 271 K C 1.944 178.456 176.600 -0.146 0.000 1.048 271 K CA 1.585 57.799 56.287 -0.122 0.000 0.928 271 K CB -0.180 32.215 32.500 -0.175 0.000 0.713 271 K HN 0.283 nan 8.250 nan 0.000 0.442 272 H N 0.014 119.049 119.070 -0.058 0.000 2.423 272 H HA 0.002 4.558 4.556 -0.000 0.000 0.297 272 H C 1.657 176.956 175.328 -0.048 0.000 1.075 272 H CA 1.086 57.107 56.048 -0.046 0.000 1.342 272 H CB 0.152 29.886 29.762 -0.047 0.000 1.395 272 H HN 0.047 nan 8.280 nan 0.000 0.530 273 L N -1.124 120.118 121.223 0.031 0.000 2.446 273 L HA 0.221 4.561 4.340 -0.000 0.000 0.219 273 L C 0.520 177.375 176.870 -0.024 0.000 1.116 273 L CA 0.300 55.126 54.840 -0.023 0.000 0.844 273 L CB 0.283 42.250 42.059 -0.154 0.000 0.970 273 L HN 0.397 nan 8.230 nan 0.000 0.457 274 G N 1.565 110.344 108.800 -0.035 0.000 2.897 274 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.436 274 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.436 274 G C 0.040 174.921 174.900 -0.031 0.000 1.079 274 G CA -0.408 44.676 45.100 -0.028 0.000 1.090 274 G HN 0.219 nan 8.290 nan 0.000 0.480 275 I N 0.000 120.547 120.570 -0.039 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 275 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 275 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494