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 3h0m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLWKKSLSEL RELLKRGEVS PKEVVESFYD RYNQTEEKVK AYITPLYGKA DATA SEQUENCE LKQAESLKER ELPLFGIPIA VKDNILVEGE KTTCASKILE NFVAPYDATV DATA SEQUENCE IERLKKAGAL IVGKTNLDEF AMGSSTEYSA FFPTKNPWDL ERVPGGSSGG DATA SEQUENCE SAASVAVLSA PVSLGSDTGG SIRQPASFCG VIGIKPTYGR VSRYGLVAFA DATA SEQUENCE SSLDQIGVFG RRTEDVALVL EVISGWDEKD STSAKVPVPE WSEEVKKEVK DATA SEQUENCE GLKIGLPKEF FEYELQPQVK EAFENFIKEL EKEGFEIKEV SLPHVKYSIP DATA SEQUENCE TYYIIAPSEA SSNLARYDGV RYGYRAKEYK DIFEMYARTR DEGFGPEVKR DATA SEQUENCE RIMLGTFALS AGYYDAYYLK AQKVRRLITN DFLKAFEEVD VIASPTTPTL DATA SEQUENCE PFKFGERLEN PIEMYLSDIL TVPANLAGLP AISIPIAWKD GLPVGGQLIG DATA SEQUENCE KHWDETTLLQ ISYLWEQKFK HYEKIPLT 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 0.000 175.992 176.300 -0.513 0.000 1.140 1 M CA 0.000 55.038 55.300 -0.437 0.000 0.988 1 M CB 0.000 32.260 32.600 -0.566 0.000 1.302 2 L N 0.074 121.078 121.223 -0.365 0.000 2.993 2 L HA -0.332 4.009 4.340 0.003 0.000 0.419 2 L C 1.057 177.737 176.870 -0.316 0.000 3.281 2 L CA 3.137 57.836 54.840 -0.235 0.000 2.356 2 L CB -1.593 40.391 42.059 -0.126 0.000 2.614 2 L HN 0.726 nan 8.230 nan 0.000 0.822 3 W N 0.324 121.315 121.300 -0.515 0.000 2.525 3 W HA 0.002 4.664 4.660 0.003 0.000 0.259 3 W C 1.685 178.022 176.519 -0.303 0.000 1.253 3 W CA 0.970 57.711 57.345 -1.008 0.000 1.262 3 W CB -0.625 28.163 29.460 -1.120 0.000 1.122 3 W HN 0.460 nan 8.180 nan 0.000 0.607 4 K N 1.445 121.442 120.400 -0.671 0.000 2.487 4 K HA 0.024 4.346 4.320 0.003 0.000 0.192 4 K C 0.513 177.041 176.600 -0.121 0.000 1.027 4 K CA 0.333 56.338 56.287 -0.470 0.000 1.054 4 K CB 0.090 32.131 32.500 -0.764 0.000 0.824 4 K HN -0.071 nan 8.250 nan 0.000 0.510 5 K N 0.931 121.301 120.400 -0.049 0.000 2.098 5 K HA 0.109 4.431 4.320 0.003 0.000 0.258 5 K C 0.125 176.817 176.600 0.153 0.000 0.973 5 K CA -0.438 55.874 56.287 0.042 0.000 0.898 5 K CB 1.722 34.236 32.500 0.023 0.000 1.057 5 K HN 0.051 nan 8.250 nan 0.000 0.447 6 S N 1.395 117.163 115.700 0.113 0.000 2.634 6 S HA 0.160 4.632 4.470 0.003 0.000 0.261 6 S C 1.360 176.042 174.600 0.137 0.000 1.271 6 S CA -0.667 57.607 58.200 0.124 0.000 0.985 6 S CB 0.325 63.554 63.200 0.048 0.000 0.968 6 S HN 0.567 nan 8.310 nan 0.000 0.568 7 L N 0.797 122.097 121.223 0.129 0.000 2.291 7 L HA -0.042 4.300 4.340 0.003 0.000 0.214 7 L C 2.627 179.559 176.870 0.104 0.000 1.120 7 L CA 0.800 55.715 54.840 0.125 0.000 0.799 7 L CB -0.996 41.129 42.059 0.111 0.000 0.925 7 L HN 0.707 nan 8.230 nan 0.000 0.446 8 S N 0.049 115.799 115.700 0.082 0.000 2.357 8 S HA -0.131 4.341 4.470 0.003 0.000 0.221 8 S C 1.791 176.431 174.600 0.067 0.000 1.031 8 S CA 1.012 59.253 58.200 0.067 0.000 0.982 8 S CB -0.074 63.156 63.200 0.051 0.000 0.853 8 S HN 0.460 nan 8.310 nan 0.000 0.458 9 E N 0.936 121.175 120.200 0.066 0.000 2.077 9 E HA -0.096 4.256 4.350 0.003 0.000 0.193 9 E C 1.864 178.513 176.600 0.080 0.000 0.989 9 E CA 0.825 57.261 56.400 0.060 0.000 0.800 9 E CB -0.206 29.523 29.700 0.048 0.000 0.746 9 E HN 0.175 nan 8.360 nan 0.000 0.452 10 L N 0.819 122.108 121.223 0.111 0.000 2.056 10 L HA -0.128 4.214 4.340 0.003 0.000 0.207 10 L C 2.405 179.359 176.870 0.141 0.000 1.078 10 L CA 1.576 56.499 54.840 0.140 0.000 0.749 10 L CB -0.633 41.540 42.059 0.191 0.000 0.901 10 L HN 0.021 nan 8.230 nan 0.000 0.433 11 R N -0.240 120.338 120.500 0.130 0.000 2.073 11 R HA -0.213 4.129 4.340 0.003 0.000 0.234 11 R C 2.263 178.623 176.300 0.100 0.000 1.134 11 R CA 1.823 58.002 56.100 0.132 0.000 0.952 11 R CB -0.251 30.115 30.300 0.110 0.000 0.850 11 R HN 0.418 nan 8.270 nan 0.000 0.433 12 E N -0.059 120.186 120.200 0.075 0.000 2.085 12 E HA -0.206 4.146 4.350 0.003 0.000 0.194 12 E C 1.830 178.463 176.600 0.055 0.000 0.994 12 E CA 1.253 57.685 56.400 0.053 0.000 0.801 12 E CB 0.024 29.750 29.700 0.043 0.000 0.743 12 E HN 0.253 nan 8.360 nan 0.000 0.453 13 L N 0.332 121.597 121.223 0.070 0.000 2.131 13 L HA -0.158 4.184 4.340 0.003 0.000 0.210 13 L C 2.184 179.112 176.870 0.095 0.000 1.092 13 L CA 1.308 56.192 54.840 0.073 0.000 0.759 13 L CB -0.381 41.723 42.059 0.075 0.000 0.903 13 L HN 0.225 nan 8.230 nan 0.000 0.435 14 L N -1.294 120.010 121.223 0.135 0.000 2.162 14 L HA -0.119 4.223 4.340 0.003 0.000 0.205 14 L C 2.514 179.437 176.870 0.088 0.000 1.086 14 L CA 0.810 55.773 54.840 0.205 0.000 0.778 14 L CB -0.340 41.948 42.059 0.382 0.000 0.928 14 L HN 0.189 nan 8.230 nan 0.000 0.446 15 K N 0.537 120.951 120.400 0.023 0.000 2.148 15 K HA -0.105 4.216 4.320 0.003 0.000 0.204 15 K C 1.586 178.156 176.600 -0.049 0.000 1.050 15 K CA 1.146 57.390 56.287 -0.071 0.000 0.942 15 K CB 0.185 32.661 32.500 -0.041 0.000 0.724 15 K HN 0.195 nan 8.250 nan 0.000 0.446 16 R N -0.866 119.632 120.500 -0.004 0.000 2.426 16 R HA 0.110 4.452 4.340 0.003 0.000 0.263 16 R C 0.790 177.099 176.300 0.016 0.000 0.961 16 R CA 0.446 56.547 56.100 0.002 0.000 1.086 16 R CB 0.622 30.928 30.300 0.010 0.000 1.186 16 R HN 0.420 nan 8.270 nan 0.000 0.537 17 G N 1.294 110.110 108.800 0.027 0.000 2.196 17 G HA2 -0.397 3.565 3.960 0.003 0.000 0.268 17 G HA3 -0.397 3.565 3.960 0.003 0.000 0.268 17 G C 0.757 175.690 174.900 0.055 0.000 0.975 17 G CA 0.898 46.027 45.100 0.047 0.000 0.648 17 G HN 0.481 nan 8.290 nan 0.000 0.538 18 E N -0.996 119.233 120.200 0.049 0.000 2.209 18 E HA 0.181 4.533 4.350 0.003 0.000 0.196 18 E C 1.159 177.793 176.600 0.057 0.000 0.993 18 E CA 1.183 57.610 56.400 0.045 0.000 0.819 18 E CB 0.234 29.956 29.700 0.038 0.000 0.745 18 E HN 0.513 nan 8.360 nan 0.000 0.477 19 V N -0.356 119.606 119.914 0.080 0.000 3.078 19 V HA 0.365 4.487 4.120 0.003 0.000 0.311 19 V C -1.079 175.093 176.094 0.130 0.000 1.138 19 V CA -0.598 61.759 62.300 0.094 0.000 1.007 19 V CB 2.347 34.227 31.823 0.095 0.000 1.045 19 V HN 0.150 nan 8.190 nan 0.000 0.432 20 S N 3.896 119.669 115.700 0.122 0.000 2.621 20 S HA 0.651 5.123 4.470 0.003 0.000 0.302 20 S C -2.205 172.462 174.600 0.111 0.000 1.093 20 S CA -1.327 56.957 58.200 0.140 0.000 1.017 20 S CB 1.799 65.064 63.200 0.108 0.000 1.077 20 S HN 0.534 nan 8.310 nan 0.000 0.517 21 P HA -0.143 nan 4.420 nan 0.000 0.216 21 P C 1.306 178.622 177.300 0.028 0.000 1.154 21 P CA 1.372 64.444 63.100 -0.046 0.000 0.865 21 P CB 0.072 31.649 31.700 -0.205 0.000 0.789 22 K N -0.035 120.394 120.400 0.047 0.000 2.057 22 K HA -0.196 4.126 4.320 0.003 0.000 0.207 22 K C 1.988 178.650 176.600 0.104 0.000 1.049 22 K CA 1.551 57.881 56.287 0.072 0.000 0.931 22 K CB -0.199 32.339 32.500 0.064 0.000 0.714 22 K HN 0.100 nan 8.250 nan 0.000 0.440 23 E N -0.186 120.075 120.200 0.100 0.000 2.047 23 E HA -0.159 4.193 4.350 0.003 0.000 0.191 23 E C 1.947 178.635 176.600 0.148 0.000 0.987 23 E CA 1.404 57.868 56.400 0.106 0.000 0.799 23 E CB 0.055 29.807 29.700 0.087 0.000 0.752 23 E HN 0.077 nan 8.360 nan 0.000 0.449 24 V N 1.034 121.052 119.914 0.174 0.000 2.252 24 V HA -0.302 3.820 4.120 0.003 0.000 0.249 24 V C 2.378 178.710 176.094 0.398 0.000 1.056 24 V CA 1.762 64.228 62.300 0.278 0.000 1.022 24 V CB -0.765 31.212 31.823 0.257 0.000 0.641 24 V HN 0.145 nan 8.190 nan 0.000 0.445 25 V N -0.280 119.808 119.914 0.290 0.000 2.287 25 V HA -0.305 3.817 4.120 0.003 0.000 0.248 25 V C 2.428 178.731 176.094 0.349 0.000 1.053 25 V CA 2.258 64.750 62.300 0.320 0.000 1.027 25 V CB -0.799 31.145 31.823 0.202 0.000 0.646 25 V HN 0.587 nan 8.190 nan 0.000 0.447 26 E N -0.025 120.330 120.200 0.258 0.000 2.085 26 E HA -0.231 4.121 4.350 0.003 0.000 0.194 26 E C 2.465 179.164 176.600 0.165 0.000 0.994 26 E CA 1.587 58.109 56.400 0.204 0.000 0.801 26 E CB -0.269 29.501 29.700 0.117 0.000 0.743 26 E HN 0.526 nan 8.360 nan 0.000 0.453 27 S N -0.196 115.605 115.700 0.168 0.000 2.359 27 S HA -0.184 4.287 4.470 0.003 0.000 0.222 27 S C 1.696 176.342 174.600 0.076 0.000 1.038 27 S CA 1.309 59.584 58.200 0.124 0.000 1.051 27 S CB -0.302 62.929 63.200 0.051 0.000 0.944 27 S HN 0.214 nan 8.310 nan 0.000 0.433 28 F N 0.246 120.309 119.950 0.189 0.000 2.234 28 F HA 0.013 4.542 4.527 0.003 0.000 0.299 28 F C 2.260 177.977 175.800 -0.139 0.000 1.087 28 F CA 1.077 59.138 58.000 0.102 0.000 1.340 28 F CB -0.730 38.420 39.000 0.249 0.000 1.031 28 F HN 0.294 nan 8.300 nan 0.000 0.500 29 Y N 1.450 121.605 120.300 -0.243 0.000 2.128 29 Y HA -0.269 4.283 4.550 0.003 0.000 0.284 29 Y C 1.963 177.667 175.900 -0.327 0.000 1.154 29 Y CA 1.683 59.389 58.100 -0.657 0.000 1.149 29 Y CB -1.061 37.190 38.460 -0.349 0.000 0.976 29 Y HN 0.098 nan 8.280 nan 0.000 0.505 30 D N -0.995 119.375 120.400 -0.049 0.000 2.097 30 D HA -0.160 4.482 4.640 0.003 0.000 0.195 30 D C 2.292 178.462 176.300 -0.216 0.000 0.989 30 D CA 1.490 55.406 54.000 -0.139 0.000 0.827 30 D CB -0.127 40.619 40.800 -0.090 0.000 0.966 30 D HN -0.003 nan 8.370 nan 0.000 0.456 31 R N -0.240 120.043 120.500 -0.362 0.000 2.105 31 R HA -0.188 4.153 4.340 0.003 0.000 0.239 31 R C 2.019 178.116 176.300 -0.338 0.000 1.135 31 R CA 1.227 56.948 56.100 -0.631 0.000 0.967 31 R CB -1.039 28.465 30.300 -1.327 0.000 0.861 31 R HN 0.367 nan 8.270 nan 0.000 0.442 32 Y N 0.729 120.855 120.300 -0.290 0.000 2.097 32 Y HA -0.218 4.334 4.550 0.003 0.000 0.282 32 Y C 1.516 177.326 175.900 -0.149 0.000 1.152 32 Y CA 2.444 60.426 58.100 -0.195 0.000 1.136 32 Y CB -0.735 37.484 38.460 -0.402 0.000 0.975 32 Y HN 0.225 nan 8.280 nan 0.000 0.498 33 N N -0.114 118.360 118.700 -0.376 0.000 2.223 33 N HA -0.190 4.552 4.740 0.003 0.000 0.185 33 N C 1.737 177.053 175.510 -0.323 0.000 1.016 33 N CA 1.520 54.331 53.050 -0.398 0.000 0.863 33 N CB -0.176 38.173 38.487 -0.229 0.000 0.983 33 N HN 0.563 nan 8.380 nan 0.000 0.429 34 Q N -0.593 119.043 119.800 -0.273 0.000 2.096 34 Q HA -0.096 4.245 4.340 0.003 0.000 0.204 34 Q C 1.232 177.097 176.000 -0.224 0.000 0.982 34 Q CA 1.572 57.239 55.803 -0.226 0.000 0.850 34 Q CB -0.068 28.533 28.738 -0.228 0.000 0.901 34 Q HN 0.386 nan 8.270 nan 0.000 0.422 35 T N -0.313 114.088 114.554 -0.255 0.000 3.038 35 T HA -0.023 4.329 4.350 0.003 0.000 0.244 35 T C 1.475 176.067 174.700 -0.181 0.000 1.016 35 T CA 0.432 62.417 62.100 -0.191 0.000 1.098 35 T CB 0.130 68.902 68.868 -0.160 0.000 0.954 35 T HN 0.133 nan 8.240 nan 0.000 0.469 36 E N 2.135 122.166 120.200 -0.281 0.000 2.130 36 E HA -0.171 4.181 4.350 0.003 0.000 0.196 36 E C 2.008 178.509 176.600 -0.165 0.000 0.998 36 E CA 1.287 57.552 56.400 -0.225 0.000 0.806 36 E CB -0.087 29.284 29.700 -0.548 0.000 0.738 36 E HN 0.551 nan 8.360 nan 0.000 0.459 37 E N -0.320 119.760 120.200 -0.200 0.000 2.204 37 E HA -0.208 4.144 4.350 0.003 0.000 0.195 37 E C 1.631 178.157 176.600 -0.123 0.000 0.990 37 E CA 1.022 57.325 56.400 -0.161 0.000 0.821 37 E CB 0.109 29.717 29.700 -0.154 0.000 0.750 37 E HN 0.165 nan 8.360 nan 0.000 0.477 38 K N -0.500 119.837 120.400 -0.105 0.000 2.044 38 K HA -0.025 4.297 4.320 0.003 0.000 0.204 38 K C 2.092 178.667 176.600 -0.041 0.000 1.045 38 K CA 0.964 57.206 56.287 -0.075 0.000 0.951 38 K CB 0.235 32.690 32.500 -0.074 0.000 0.738 38 K HN -0.038 nan 8.250 nan 0.000 0.443 39 V N 0.949 120.850 119.914 -0.022 0.000 2.273 39 V HA -0.124 3.998 4.120 0.003 0.000 0.242 39 V C 0.358 176.505 176.094 0.088 0.000 1.035 39 V CA 1.027 63.350 62.300 0.038 0.000 1.013 39 V CB -0.560 31.294 31.823 0.052 0.000 0.652 39 V HN 0.399 nan 8.190 nan 0.000 0.452 40 K N -0.727 119.729 120.400 0.094 0.000 3.239 40 K HA -0.208 4.114 4.320 0.003 0.000 0.270 40 K C 0.880 177.676 176.600 0.326 0.000 1.083 40 K CA 0.308 56.691 56.287 0.161 0.000 0.782 40 K CB -1.685 30.859 32.500 0.073 0.000 1.290 40 K HN 0.524 nan 8.250 nan 0.000 0.474 41 A N -0.244 122.758 122.820 0.303 0.000 1.968 41 A HA -0.049 4.273 4.320 0.003 0.000 0.217 41 A C 0.445 178.104 177.584 0.124 0.000 1.169 41 A CA 1.127 53.265 52.037 0.170 0.000 0.638 41 A CB -0.062 18.994 19.000 0.094 0.000 0.812 41 A HN 0.385 nan 8.150 nan 0.000 0.446 42 Y N -1.719 118.744 120.300 0.272 0.000 2.420 42 Y HA 0.530 5.082 4.550 0.003 0.000 0.334 42 Y C 1.037 177.140 175.900 0.338 0.000 1.094 42 Y CA -0.695 57.531 58.100 0.211 0.000 1.126 42 Y CB 1.224 39.752 38.460 0.113 0.000 1.217 42 Y HN -0.009 nan 8.280 nan 0.000 0.462 43 I N 0.242 121.024 120.570 0.353 0.000 2.556 43 I HA -0.006 4.166 4.170 0.003 0.000 0.251 43 I C 0.009 176.263 176.117 0.229 0.000 1.105 43 I CA 0.970 62.455 61.300 0.308 0.000 1.436 43 I CB 0.320 38.425 38.000 0.175 0.000 1.139 43 I HN 0.525 nan 8.210 nan 0.000 0.438 44 T N 3.108 117.767 114.554 0.176 0.000 2.963 44 T HA 0.330 4.682 4.350 0.003 0.000 0.328 44 T C -2.625 172.087 174.700 0.021 0.000 1.048 44 T CA -1.167 60.977 62.100 0.075 0.000 1.033 44 T CB 1.615 70.499 68.868 0.027 0.000 1.010 44 T HN -0.143 nan 8.240 nan 0.000 0.469 45 P HA 0.396 nan 4.420 nan 0.000 0.280 45 P C -0.222 176.865 177.300 -0.355 0.000 1.244 45 P CA -0.484 62.364 63.100 -0.419 0.000 0.784 45 P CB 0.942 32.363 31.700 -0.464 0.000 0.913 46 L N 2.134 123.051 121.223 -0.509 0.000 3.366 46 L HA 0.268 4.610 4.340 0.003 0.000 0.304 46 L C 1.079 177.704 176.870 -0.407 0.000 1.292 46 L CA -0.156 54.475 54.840 -0.347 0.000 1.012 46 L CB -0.219 41.691 42.059 -0.249 0.000 1.414 46 L HN 0.269 nan 8.230 nan 0.000 0.603 47 Y N 1.022 120.991 120.300 -0.551 0.000 2.181 47 Y HA -0.179 4.373 4.550 0.003 0.000 0.288 47 Y C 2.564 178.235 175.900 -0.383 0.000 1.146 47 Y CA 1.699 59.413 58.100 -0.644 0.000 1.164 47 Y CB -0.371 37.232 38.460 -1.429 0.000 0.982 47 Y HN 0.309 nan 8.280 nan 0.000 0.515 48 G N 0.150 108.867 108.800 -0.138 0.000 2.553 48 G HA2 -0.359 3.603 3.960 0.003 0.000 0.218 48 G HA3 -0.359 3.603 3.960 0.003 0.000 0.218 48 G C 1.676 176.580 174.900 0.006 0.000 1.195 48 G CA 1.378 46.501 45.100 0.038 0.000 0.779 48 G HN 0.322 nan 8.290 nan 0.000 0.577 49 K N 0.650 121.020 120.400 -0.050 0.000 2.155 49 K HA 0.154 4.476 4.320 0.003 0.000 0.203 49 K C 2.773 179.345 176.600 -0.048 0.000 1.052 49 K CA 1.002 57.262 56.287 -0.045 0.000 0.948 49 K CB -0.224 32.238 32.500 -0.063 0.000 0.728 49 K HN 0.237 nan 8.250 nan 0.000 0.448 50 A N 1.319 124.093 122.820 -0.076 0.000 1.930 50 A HA -0.122 4.200 4.320 0.003 0.000 0.217 50 A C 1.940 179.517 177.584 -0.012 0.000 1.175 50 A CA 0.799 52.796 52.037 -0.067 0.000 0.627 50 A CB -0.431 18.500 19.000 -0.114 0.000 0.815 50 A HN 0.245 nan 8.150 nan 0.000 0.443 51 L N 0.179 121.420 121.223 0.030 0.000 1.997 51 L HA -0.216 4.126 4.340 0.003 0.000 0.216 51 L C 2.344 179.238 176.870 0.040 0.000 1.074 51 L CA 2.160 57.041 54.840 0.069 0.000 0.763 51 L CB -0.891 41.241 42.059 0.122 0.000 0.890 51 L HN 0.397 nan 8.230 nan 0.000 0.434 52 K N -1.200 119.216 120.400 0.027 0.000 2.097 52 K HA -0.170 4.152 4.320 0.003 0.000 0.205 52 K C 1.992 178.595 176.600 0.006 0.000 1.050 52 K CA 1.246 57.543 56.287 0.017 0.000 0.938 52 K CB -0.109 32.399 32.500 0.013 0.000 0.718 52 K HN 0.474 nan 8.250 nan 0.000 0.442 53 Q N -0.089 119.706 119.800 -0.008 0.000 2.224 53 Q HA -0.060 4.282 4.340 0.003 0.000 0.203 53 Q C 2.030 178.015 176.000 -0.024 0.000 0.970 53 Q CA 0.987 56.779 55.803 -0.018 0.000 0.865 53 Q CB -0.008 28.709 28.738 -0.034 0.000 0.922 53 Q HN 0.308 nan 8.270 nan 0.000 0.445 54 A N 1.297 124.102 122.820 -0.024 0.000 1.930 54 A HA -0.220 4.102 4.320 0.003 0.000 0.217 54 A C 1.770 179.348 177.584 -0.011 0.000 1.175 54 A CA 1.276 53.291 52.037 -0.038 0.000 0.627 54 A CB -0.292 18.697 19.000 -0.018 0.000 0.815 54 A HN 0.315 nan 8.150 nan 0.000 0.443 55 E N 0.199 120.406 120.200 0.012 0.000 2.118 55 E HA -0.158 4.194 4.350 0.003 0.000 0.195 55 E C 2.094 178.714 176.600 0.033 0.000 0.992 55 E CA 1.536 57.953 56.400 0.028 0.000 0.804 55 E CB -0.140 29.577 29.700 0.028 0.000 0.741 55 E HN 0.788 nan 8.360 nan 0.000 0.458 56 S N -0.011 115.703 115.700 0.025 0.000 2.593 56 S HA 0.078 4.550 4.470 0.003 0.000 0.217 56 S C 0.764 175.392 174.600 0.047 0.000 0.966 56 S CA -0.270 57.950 58.200 0.034 0.000 0.914 56 S CB 0.054 63.268 63.200 0.024 0.000 0.776 56 S HN 0.078 nan 8.310 nan 0.000 0.523 57 L N 1.898 123.142 121.223 0.034 0.000 2.369 57 L HA 0.349 4.691 4.340 0.003 0.000 0.279 57 L C 0.888 177.878 176.870 0.201 0.000 1.108 57 L CA -0.061 54.809 54.840 0.049 0.000 0.852 57 L CB 0.821 42.807 42.059 -0.121 0.000 1.169 57 L HN 0.226 nan 8.230 nan 0.000 0.452 58 K N 2.092 122.667 120.400 0.292 0.000 2.485 58 K HA 0.097 4.419 4.320 0.003 0.000 0.200 58 K C 0.087 176.841 176.600 0.257 0.000 1.344 58 K CA -0.246 56.216 56.287 0.292 0.000 0.948 58 K CB 0.563 33.147 32.500 0.140 0.000 1.454 58 K HN 0.491 nan 8.250 nan 0.000 0.502 59 E N 2.467 122.792 120.200 0.207 0.000 2.238 59 E HA -0.010 4.342 4.350 0.003 0.000 0.264 59 E C 0.319 176.809 176.600 -0.183 0.000 1.136 59 E CA -0.039 56.380 56.400 0.032 0.000 0.929 59 E CB 0.483 30.217 29.700 0.056 0.000 1.010 59 E HN 0.121 nan 8.360 nan 0.000 0.440 60 R N 2.969 123.090 120.500 -0.632 0.000 2.189 60 R HA -0.085 4.257 4.340 0.003 0.000 0.218 60 R C 1.635 177.620 176.300 -0.525 0.000 1.074 60 R CA 0.760 56.072 56.100 -1.314 0.000 0.991 60 R CB 0.128 29.864 30.300 -0.940 0.000 0.883 60 R HN 0.531 nan 8.270 nan 0.000 0.457 61 E N 0.432 120.496 120.200 -0.227 0.000 2.511 61 E HA -0.047 4.305 4.350 0.003 0.000 0.196 61 E C -0.443 176.161 176.600 0.007 0.000 1.066 61 E CA -0.161 56.189 56.400 -0.083 0.000 0.871 61 E CB 0.287 29.952 29.700 -0.058 0.000 0.863 61 E HN -0.011 nan 8.360 nan 0.000 0.520 62 L N 1.301 122.563 121.223 0.065 0.000 2.559 62 L HA -0.013 4.329 4.340 0.003 0.000 0.274 62 L C -1.638 175.318 176.870 0.145 0.000 1.205 62 L CA -0.880 54.039 54.840 0.132 0.000 0.907 62 L CB 0.475 42.661 42.059 0.212 0.000 1.153 62 L HN -0.046 nan 8.230 nan 0.000 0.490 63 P HA -0.156 nan 4.420 nan 0.000 0.217 63 P C 0.830 178.199 177.300 0.115 0.000 1.148 63 P CA 1.368 64.525 63.100 0.094 0.000 0.834 63 P CB 0.156 31.900 31.700 0.074 0.000 0.783 64 L N -2.946 118.351 121.223 0.124 0.000 3.141 64 L HA 0.247 4.589 4.340 0.003 0.000 0.267 64 L C 1.337 178.285 176.870 0.130 0.000 1.281 64 L CA -0.452 54.454 54.840 0.111 0.000 1.037 64 L CB -0.404 41.697 42.059 0.071 0.000 1.407 64 L HN -0.147 nan 8.230 nan 0.000 0.566 65 F N 1.782 121.756 119.950 0.039 0.000 2.060 65 F HA -0.330 4.198 4.527 0.003 0.000 0.293 65 F C 1.768 177.594 175.800 0.043 0.000 1.096 65 F CA 2.275 60.298 58.000 0.039 0.000 1.241 65 F CB -0.233 38.791 39.000 0.040 0.000 0.959 65 F HN 0.145 nan 8.300 nan 0.000 0.499 66 G N 0.157 108.818 108.800 -0.232 0.000 3.651 66 G HA2 0.265 4.227 3.960 0.003 0.000 0.279 66 G HA3 0.265 4.227 3.960 0.003 0.000 0.279 66 G C -0.089 174.744 174.900 -0.112 0.000 1.024 66 G CA -0.223 44.657 45.100 -0.365 0.000 0.813 66 G HN 0.178 nan 8.290 nan 0.000 0.518 67 I N 1.939 122.476 120.570 -0.056 0.000 2.396 67 I HA 0.254 4.426 4.170 0.003 0.000 0.289 67 I C -2.342 173.724 176.117 -0.085 0.000 1.056 67 I CA -2.933 58.348 61.300 -0.031 0.000 1.365 67 I CB 0.747 38.750 38.000 0.005 0.000 1.407 67 I HN -0.124 nan 8.210 nan 0.000 0.509 68 P HA 0.295 nan 4.420 nan 0.000 0.269 68 P C -0.533 176.658 177.300 -0.181 0.000 1.209 68 P CA -0.106 62.881 63.100 -0.188 0.000 0.776 68 P CB 0.938 32.454 31.700 -0.307 0.000 0.876 69 I N 1.007 121.495 120.570 -0.137 0.000 2.610 69 I HA 0.603 4.775 4.170 0.003 0.000 0.289 69 I C -1.114 174.957 176.117 -0.077 0.000 1.163 69 I CA -0.834 60.414 61.300 -0.085 0.000 1.044 69 I CB 1.611 39.585 38.000 -0.043 0.000 1.251 69 I HN 0.374 nan 8.210 nan 0.000 0.424 70 A N 5.987 128.776 122.820 -0.052 0.000 2.304 70 A HA 0.826 5.148 4.320 0.003 0.000 0.271 70 A C -0.949 176.598 177.584 -0.061 0.000 1.091 70 A CA -0.392 51.608 52.037 -0.062 0.000 0.812 70 A CB 1.022 19.934 19.000 -0.145 0.000 1.056 70 A HN 0.692 nan 8.150 nan 0.000 0.489 71 V N 1.746 121.615 119.914 -0.076 0.000 2.733 71 V HA 0.275 4.397 4.120 0.003 0.000 0.306 71 V C 0.053 176.111 176.094 -0.061 0.000 1.084 71 V CA -0.843 61.431 62.300 -0.044 0.000 0.905 71 V CB 1.921 33.724 31.823 -0.033 0.000 1.010 71 V HN 1.018 nan 8.190 nan 0.000 0.424 72 K N 2.402 122.785 120.400 -0.029 0.000 2.436 72 K HA 0.054 4.376 4.320 0.003 0.000 0.275 72 K C 0.477 177.059 176.600 -0.030 0.000 0.999 72 K CA -0.075 56.193 56.287 -0.031 0.000 0.980 72 K CB 0.461 32.973 32.500 0.021 0.000 0.919 72 K HN 0.774 nan 8.250 nan 0.000 0.484 73 D N 2.764 123.138 120.400 -0.044 0.000 2.504 73 D HA -0.036 4.606 4.640 0.003 0.000 0.243 73 D C -0.061 176.212 176.300 -0.046 0.000 1.203 73 D CA 0.139 54.117 54.000 -0.037 0.000 0.847 73 D CB -0.060 40.724 40.800 -0.027 0.000 0.973 73 D HN 0.541 nan 8.370 nan 0.000 0.490 74 N N -0.237 118.448 118.700 -0.026 0.000 2.177 74 N HA 0.077 4.819 4.740 0.003 0.000 0.218 74 N C -0.107 175.409 175.510 0.011 0.000 1.182 74 N CA -0.253 52.795 53.050 -0.004 0.000 0.882 74 N CB 0.054 38.558 38.487 0.028 0.000 1.052 74 N HN 0.086 nan 8.380 nan 0.000 0.519 75 I N 1.050 121.618 120.570 -0.004 0.000 2.354 75 I HA 0.261 4.433 4.170 0.003 0.000 0.292 75 I C -0.462 175.624 176.117 -0.051 0.000 0.989 75 I CA -1.030 60.261 61.300 -0.016 0.000 1.188 75 I CB 1.604 39.604 38.000 0.001 0.000 1.342 75 I HN -0.132 nan 8.210 nan 0.000 0.457 76 L N 7.549 128.707 121.223 -0.109 0.000 2.360 76 L HA 0.248 4.590 4.340 0.003 0.000 0.276 76 L C -0.300 176.475 176.870 -0.158 0.000 1.121 76 L CA 0.269 55.003 54.840 -0.176 0.000 0.845 76 L CB 0.861 42.666 42.059 -0.424 0.000 1.143 76 L HN 0.277 nan 8.230 nan 0.000 0.452 77 V N 3.582 123.426 119.914 -0.117 0.000 2.409 77 V HA 0.280 4.402 4.120 0.003 0.000 0.291 77 V C 0.204 176.234 176.094 -0.107 0.000 1.020 77 V CA -0.957 61.286 62.300 -0.096 0.000 0.848 77 V CB 1.439 33.220 31.823 -0.069 0.000 0.990 77 V HN 0.704 nan 8.190 nan 0.000 0.430 78 E N 3.225 123.367 120.200 -0.095 0.000 2.384 78 E HA 0.346 4.698 4.350 0.003 0.000 0.266 78 E C 1.217 177.772 176.600 -0.076 0.000 1.012 78 E CA 1.035 57.383 56.400 -0.086 0.000 0.901 78 E CB 0.924 30.604 29.700 -0.033 0.000 0.967 78 E HN 1.043 nan 8.360 nan 0.000 0.435 79 G N 3.997 112.740 108.800 -0.095 0.000 2.268 79 G HA2 -0.200 3.762 3.960 0.003 0.000 0.240 79 G HA3 -0.200 3.762 3.960 0.003 0.000 0.240 79 G C 0.017 174.860 174.900 -0.094 0.000 1.010 79 G CA 0.286 45.336 45.100 -0.083 0.000 0.618 79 G HN 0.565 nan 8.290 nan 0.000 0.516 80 E N 0.585 120.726 120.200 -0.099 0.000 2.235 80 E HA 0.500 4.852 4.350 0.003 0.000 0.265 80 E C 0.026 176.569 176.600 -0.095 0.000 0.940 80 E CA -0.899 55.450 56.400 -0.086 0.000 0.819 80 E CB 1.203 30.861 29.700 -0.069 0.000 1.206 80 E HN 0.348 nan 8.360 nan 0.000 0.409 81 K N 0.666 121.027 120.400 -0.065 0.000 2.489 81 K HA 0.111 4.433 4.320 0.003 0.000 0.278 81 K C -0.304 176.310 176.600 0.023 0.000 1.000 81 K CA 0.710 56.981 56.287 -0.027 0.000 1.012 81 K CB 0.275 32.777 32.500 0.002 0.000 0.903 81 K HN 0.248 nan 8.250 nan 0.000 0.485 82 T N 1.927 116.552 114.554 0.119 0.000 2.864 82 T HA 0.105 4.457 4.350 0.003 0.000 0.310 82 T C 0.966 175.754 174.700 0.147 0.000 1.040 82 T CA -0.694 61.486 62.100 0.132 0.000 0.977 82 T CB 1.173 70.130 68.868 0.149 0.000 0.976 82 T HN 0.729 nan 8.240 nan 0.000 0.459 83 T N -1.664 112.924 114.554 0.056 0.000 3.037 83 T HA 0.029 4.381 4.350 0.003 0.000 0.252 83 T C 1.520 176.083 174.700 -0.228 0.000 1.073 83 T CA 0.076 62.187 62.100 0.019 0.000 1.091 83 T CB -0.513 68.474 68.868 0.199 0.000 0.935 83 T HN 0.708 nan 8.240 nan 0.000 0.488 84 C N 1.850 120.998 119.300 -0.253 0.000 4.184 84 C HA -0.026 4.436 4.460 0.003 0.000 0.295 84 C C 1.726 176.392 174.990 -0.541 0.000 1.477 84 C CA 0.300 59.061 59.018 -0.427 0.000 2.037 84 C CB -2.958 24.329 27.740 -0.756 0.000 1.282 84 C HN 1.473 nan 8.230 nan 0.000 0.783 85 A N -0.932 121.630 122.820 -0.431 0.000 2.783 85 A HA -0.078 4.244 4.320 0.003 0.000 0.292 85 A C 0.486 177.506 177.584 -0.940 0.000 1.495 85 A CA 1.400 53.001 52.037 -0.727 0.000 0.787 85 A CB -1.420 17.247 19.000 -0.554 0.000 1.017 85 A HN 1.927 nan 8.150 nan 0.000 0.516 86 S N -1.284 113.980 115.700 -0.727 0.000 2.532 86 S HA 0.598 5.070 4.470 0.003 0.000 0.301 86 S C 1.281 175.718 174.600 -0.272 0.000 1.083 86 S CA -0.505 57.356 58.200 -0.564 0.000 1.025 86 S CB 0.860 63.657 63.200 -0.672 0.000 1.056 86 S HN 0.312 nan 8.310 nan 0.000 0.494 87 K N 2.886 123.164 120.400 -0.203 0.000 2.147 87 K HA 0.004 4.326 4.320 0.003 0.000 0.205 87 K C 1.589 178.078 176.600 -0.185 0.000 1.049 87 K CA 1.097 57.310 56.287 -0.125 0.000 0.936 87 K CB -0.350 31.994 32.500 -0.259 0.000 0.722 87 K HN 0.690 nan 8.250 nan 0.000 0.446 88 I N 0.325 120.760 120.570 -0.224 0.000 2.916 88 I HA -0.200 3.972 4.170 0.003 0.000 0.267 88 I C 0.879 177.013 176.117 0.029 0.000 1.263 88 I CA 0.618 61.844 61.300 -0.122 0.000 1.471 88 I CB 0.298 38.118 38.000 -0.300 0.000 1.089 88 I HN -0.023 nan 8.210 nan 0.000 0.468 89 L N -0.081 121.128 121.223 -0.024 0.000 3.298 89 L HA 0.189 4.531 4.340 0.003 0.000 0.296 89 L C 0.468 177.423 176.870 0.143 0.000 1.237 89 L CA -0.096 54.771 54.840 0.045 0.000 1.038 89 L CB 0.248 42.222 42.059 -0.141 0.000 1.423 89 L HN 0.117 nan 8.230 nan 0.000 0.605 90 E N -1.054 119.244 120.200 0.164 0.000 2.360 90 E HA 0.161 4.513 4.350 0.003 0.000 0.269 90 E C -0.039 176.657 176.600 0.160 0.000 1.022 90 E CA -0.090 56.416 56.400 0.177 0.000 0.887 90 E CB 0.245 30.040 29.700 0.158 0.000 0.990 90 E HN 0.187 nan 8.360 nan 0.000 0.426 91 N N 0.378 119.147 118.700 0.116 0.000 2.965 91 N HA -0.237 4.505 4.740 0.003 0.000 0.232 91 N C -0.690 174.899 175.510 0.132 0.000 0.913 91 N CA 0.978 54.087 53.050 0.098 0.000 0.981 91 N CB -1.604 36.942 38.487 0.098 0.000 1.077 91 N HN 0.617 nan 8.380 nan 0.000 0.589 92 F N 3.169 123.148 119.950 0.049 0.000 2.466 92 F HA 0.356 4.886 4.527 0.003 0.000 0.363 92 F C 0.316 176.115 175.800 -0.001 0.000 1.109 92 F CA -0.433 57.588 58.000 0.035 0.000 1.161 92 F CB 0.574 39.581 39.000 0.013 0.000 1.117 92 F HN -0.159 nan 8.300 nan 0.000 0.539 93 V N 7.238 126.759 119.914 -0.654 0.000 2.461 93 V HA 0.437 4.559 4.120 0.003 0.000 0.275 93 V C 0.512 176.018 176.094 -0.980 0.000 1.047 93 V CA -0.641 61.307 62.300 -0.588 0.000 0.955 93 V CB 0.710 32.352 31.823 -0.302 0.000 0.988 93 V HN 0.959 nan 8.190 nan 0.000 0.471 94 A N 7.655 130.097 122.820 -0.630 0.000 2.451 94 A HA 0.455 4.777 4.320 0.003 0.000 0.266 94 A C -1.570 175.860 177.584 -0.256 0.000 1.119 94 A CA -0.956 50.817 52.037 -0.439 0.000 0.786 94 A CB 0.123 19.009 19.000 -0.191 0.000 1.061 94 A HN 0.730 nan 8.150 nan 0.000 0.503 95 P HA 0.107 nan 4.420 nan 0.000 0.245 95 P C -0.636 176.798 177.300 0.223 0.000 1.206 95 P CA 0.923 64.067 63.100 0.074 0.000 0.781 95 P CB -0.135 31.672 31.700 0.180 0.000 0.994 96 Y N -4.057 116.257 120.300 0.023 0.000 2.656 96 Y HA 0.607 5.159 4.550 0.003 0.000 0.334 96 Y C -1.408 174.525 175.900 0.055 0.000 1.179 96 Y CA -2.053 56.080 58.100 0.055 0.000 1.050 96 Y CB 0.045 38.567 38.460 0.105 0.000 1.308 96 Y HN -0.400 nan 8.280 nan 0.000 0.456 97 D N 1.973 122.417 120.400 0.073 0.000 2.308 97 D HA 0.503 5.145 4.640 0.003 0.000 0.251 97 D C 0.092 176.438 176.300 0.077 0.000 1.127 97 D CA 0.207 54.208 54.000 0.002 0.000 0.876 97 D CB 1.667 42.506 40.800 0.065 0.000 1.176 97 D HN 0.936 nan 8.370 nan 0.000 0.446 98 A N 2.248 125.036 122.820 -0.055 0.000 2.555 98 A HA 0.061 4.382 4.320 0.003 0.000 0.233 98 A C 1.528 179.226 177.584 0.191 0.000 1.060 98 A CA 0.128 52.214 52.037 0.081 0.000 0.759 98 A CB 0.125 19.126 19.000 0.001 0.000 0.995 98 A HN 0.599 nan 8.150 nan 0.000 0.506 99 T N 1.336 116.065 114.554 0.290 0.000 2.759 99 T HA -0.165 4.187 4.350 0.003 0.000 0.269 99 T C 1.959 176.716 174.700 0.094 0.000 1.042 99 T CA 1.964 64.169 62.100 0.175 0.000 1.140 99 T CB -0.705 68.244 68.868 0.135 0.000 0.864 99 T HN 0.914 nan 8.240 nan 0.000 0.455 100 V N 0.509 120.476 119.914 0.088 0.000 2.343 100 V HA -0.097 4.025 4.120 0.003 0.000 0.247 100 V C 2.328 178.452 176.094 0.049 0.000 1.051 100 V CA 1.224 63.562 62.300 0.064 0.000 1.036 100 V CB -0.950 30.910 31.823 0.061 0.000 0.654 100 V HN 0.340 nan 8.190 nan 0.000 0.451 101 I N 1.347 121.942 120.570 0.042 0.000 2.315 101 I HA -0.198 3.973 4.170 0.003 0.000 0.248 101 I C 2.758 178.892 176.117 0.027 0.000 1.117 101 I CA 2.250 63.563 61.300 0.023 0.000 1.404 101 I CB -1.190 36.811 38.000 0.003 0.000 1.071 101 I HN 0.643 nan 8.210 nan 0.000 0.419 102 E N 1.522 121.749 120.200 0.044 0.000 2.085 102 E HA -0.242 4.110 4.350 0.003 0.000 0.194 102 E C 2.340 178.960 176.600 0.033 0.000 0.994 102 E CA 1.444 57.868 56.400 0.041 0.000 0.801 102 E CB -0.066 29.666 29.700 0.052 0.000 0.743 102 E HN 0.383 nan 8.360 nan 0.000 0.453 103 R N -0.076 120.445 120.500 0.036 0.000 2.119 103 R HA 0.044 4.386 4.340 0.003 0.000 0.222 103 R C 2.574 178.896 176.300 0.038 0.000 1.088 103 R CA 0.888 57.009 56.100 0.036 0.000 0.984 103 R CB -0.099 30.225 30.300 0.040 0.000 0.884 103 R HN 0.286 nan 8.270 nan 0.000 0.447 104 L N 0.653 121.898 121.223 0.036 0.000 2.027 104 L HA -0.180 4.162 4.340 0.003 0.000 0.206 104 L C 2.327 179.210 176.870 0.021 0.000 1.074 104 L CA 1.470 56.328 54.840 0.030 0.000 0.745 104 L CB -0.340 41.732 42.059 0.022 0.000 0.898 104 L HN 0.119 nan 8.230 nan 0.000 0.433 105 K N 0.132 120.540 120.400 0.014 0.000 2.074 105 K HA -0.257 4.065 4.320 0.003 0.000 0.209 105 K C 2.145 178.757 176.600 0.020 0.000 1.048 105 K CA 1.475 57.768 56.287 0.009 0.000 0.926 105 K CB -0.112 32.392 32.500 0.007 0.000 0.713 105 K HN 0.142 nan 8.250 nan 0.000 0.444 106 K N 0.182 120.599 120.400 0.028 0.000 2.362 106 K HA -0.046 4.276 4.320 0.003 0.000 0.200 106 K C 1.398 178.026 176.600 0.046 0.000 1.046 106 K CA 0.824 57.132 56.287 0.035 0.000 0.952 106 K CB 0.131 32.649 32.500 0.031 0.000 0.753 106 K HN 0.103 nan 8.250 nan 0.000 0.466 107 A N -0.256 122.592 122.820 0.047 0.000 2.275 107 A HA 0.249 4.570 4.320 0.003 0.000 0.212 107 A C 1.200 178.830 177.584 0.077 0.000 1.201 107 A CA 0.668 52.743 52.037 0.063 0.000 0.843 107 A CB -0.027 19.009 19.000 0.060 0.000 0.873 107 A HN 0.448 nan 8.150 nan 0.000 0.492 108 G N -1.618 107.216 108.800 0.057 0.000 2.175 108 G HA2 0.057 4.019 3.960 0.003 0.000 0.244 108 G HA3 0.057 4.019 3.960 0.003 0.000 0.244 108 G C 0.635 175.515 174.900 -0.034 0.000 0.982 108 G CA 0.307 45.429 45.100 0.036 0.000 0.641 108 G HN 1.588 nan 8.290 nan 0.000 0.527 109 A N -0.355 122.458 122.820 -0.013 0.000 2.475 109 A HA 0.637 4.959 4.320 0.003 0.000 0.239 109 A C 0.343 177.889 177.584 -0.064 0.000 1.087 109 A CA 0.675 52.690 52.037 -0.036 0.000 0.779 109 A CB 0.260 19.252 19.000 -0.014 0.000 1.036 109 A HN 1.074 nan 8.150 nan 0.000 0.506 110 L N 1.356 122.530 121.223 -0.081 0.000 2.372 110 L HA 0.313 4.655 4.340 0.003 0.000 0.273 110 L C -1.125 175.679 176.870 -0.109 0.000 0.989 110 L CA -0.586 54.198 54.840 -0.093 0.000 0.841 110 L CB 1.488 43.487 42.059 -0.100 0.000 1.225 110 L HN 0.520 nan 8.230 nan 0.000 0.414 111 I N 3.638 124.146 120.570 -0.104 0.000 2.505 111 I HA -0.025 4.146 4.170 0.003 0.000 0.287 111 I C 0.928 176.927 176.117 -0.197 0.000 1.104 111 I CA 0.627 61.854 61.300 -0.121 0.000 1.387 111 I CB 1.235 39.181 38.000 -0.091 0.000 1.404 111 I HN 0.355 nan 8.210 nan 0.000 0.528 112 V N 5.564 125.317 119.914 -0.268 0.000 3.660 112 V HA 0.531 4.653 4.120 0.003 0.000 0.276 112 V C 0.794 176.491 176.094 -0.660 0.000 1.317 112 V CA 0.970 62.938 62.300 -0.553 0.000 1.097 112 V CB -0.084 31.365 31.823 -0.625 0.000 0.863 112 V HN 0.984 nan 8.190 nan 0.000 0.438 113 G N -0.071 108.591 108.800 -0.229 0.000 2.325 113 G HA2 0.312 4.274 3.960 0.003 0.000 0.297 113 G HA3 0.312 4.274 3.960 0.003 0.000 0.297 113 G C -1.905 173.061 174.900 0.111 0.000 1.448 113 G CA -0.807 44.281 45.100 -0.020 0.000 0.838 113 G HN -0.128 nan 8.290 nan 0.000 0.579 114 K N 0.878 121.362 120.400 0.140 0.000 2.274 114 K HA 0.658 4.980 4.320 0.003 0.000 0.262 114 K C -0.311 176.294 176.600 0.010 0.000 0.961 114 K CA -0.538 55.769 56.287 0.033 0.000 0.833 114 K CB 1.702 34.214 32.500 0.021 0.000 1.102 114 K HN 0.451 nan 8.250 nan 0.000 0.436 115 T N 2.386 116.861 114.554 -0.132 0.000 2.882 115 T HA 0.158 4.510 4.350 0.003 0.000 0.287 115 T C 0.405 175.032 174.700 -0.122 0.000 0.992 115 T CA -0.379 61.569 62.100 -0.253 0.000 1.076 115 T CB 0.752 69.441 68.868 -0.299 0.000 0.961 115 T HN 0.389 nan 8.240 nan 0.000 0.490 116 N N 1.819 120.464 118.700 -0.092 0.000 2.444 116 N HA 0.525 5.267 4.740 0.003 0.000 0.255 116 N C -0.758 174.692 175.510 -0.100 0.000 1.255 116 N CA -0.214 52.782 53.050 -0.090 0.000 0.933 116 N CB 0.097 38.550 38.487 -0.058 0.000 1.143 116 N HN 0.618 nan 8.380 nan 0.000 0.453 117 L N -2.305 118.843 121.223 -0.125 0.000 2.838 117 L HA 0.615 4.957 4.340 0.003 0.000 0.266 117 L C -1.188 175.623 176.870 -0.099 0.000 1.040 117 L CA -1.240 53.547 54.840 -0.089 0.000 0.906 117 L CB 1.157 43.168 42.059 -0.080 0.000 1.501 117 L HN 0.254 nan 8.230 nan 0.000 0.407 118 D N 0.918 121.298 120.400 -0.032 0.000 2.423 118 D HA 0.101 4.743 4.640 0.003 0.000 0.238 118 D C -0.303 175.939 176.300 -0.097 0.000 1.142 118 D CA 0.174 54.175 54.000 0.002 0.000 0.884 118 D CB 0.716 41.574 40.800 0.097 0.000 1.199 118 D HN 0.600 nan 8.370 nan 0.000 0.438 119 E N 1.735 121.862 120.200 -0.121 0.000 2.493 119 E HA -0.083 4.269 4.350 0.003 0.000 0.255 119 E C -0.271 176.244 176.600 -0.143 0.000 0.999 119 E CA -0.156 56.103 56.400 -0.235 0.000 0.934 119 E CB 0.020 29.600 29.700 -0.201 0.000 0.940 119 E HN 0.404 nan 8.360 nan 0.000 0.473 120 F N 2.589 122.416 119.950 -0.205 0.000 3.084 120 F HA -0.355 4.174 4.527 0.003 0.000 0.286 120 F C 0.950 176.566 175.800 -0.306 0.000 0.855 120 F CA 1.102 58.963 58.000 -0.231 0.000 1.091 120 F CB -1.993 36.850 39.000 -0.262 0.000 1.177 120 F HN 0.717 nan 8.300 nan 0.000 0.542 121 A N -1.486 121.280 122.820 -0.090 0.000 2.945 121 A HA -0.252 4.070 4.320 0.003 0.000 0.251 121 A C 0.568 178.046 177.584 -0.176 0.000 1.355 121 A CA 1.318 53.316 52.037 -0.065 0.000 0.905 121 A CB -1.929 17.111 19.000 0.067 0.000 1.104 121 A HN 0.494 nan 8.150 nan 0.000 0.733 122 M N -0.140 119.315 119.600 -0.241 0.000 2.036 122 M HA 0.555 5.037 4.480 0.003 0.000 0.337 122 M C 0.527 176.815 176.300 -0.020 0.000 1.012 122 M CA 0.742 55.899 55.300 -0.239 0.000 0.962 122 M CB 1.464 33.816 32.600 -0.412 0.000 1.423 122 M HN 1.444 nan 8.290 nan 0.000 0.405 123 G N 0.543 109.426 108.800 0.139 0.000 2.353 123 G HA2 0.122 4.084 3.960 0.003 0.000 0.308 123 G HA3 0.122 4.084 3.960 0.003 0.000 0.308 123 G C -0.760 174.280 174.900 0.233 0.000 1.418 123 G CA -0.823 44.431 45.100 0.255 0.000 0.966 123 G HN 0.412 nan 8.290 nan 0.000 0.638 124 S N -0.569 115.283 115.700 0.253 0.000 2.754 124 S HA 0.437 4.909 4.470 0.003 0.000 0.247 124 S C 1.261 175.961 174.600 0.166 0.000 1.031 124 S CA 0.661 58.970 58.200 0.183 0.000 1.014 124 S CB 0.446 63.767 63.200 0.202 0.000 0.918 124 S HN 1.765 nan 8.310 nan 0.000 0.519 125 S N -0.480 115.302 115.700 0.138 0.000 2.483 125 S HA 0.114 4.586 4.470 0.003 0.000 0.280 125 S C 0.696 175.291 174.600 -0.009 0.000 1.059 125 S CA 0.659 58.879 58.200 0.033 0.000 1.359 125 S CB 0.031 63.279 63.200 0.080 0.000 1.171 125 S HN 0.179 nan 8.310 nan 0.000 0.625 126 T N 1.700 116.283 114.554 0.048 0.000 7.058 126 T HA -0.207 4.145 4.350 0.003 0.000 0.289 126 T C 0.786 175.505 174.700 0.032 0.000 2.142 126 T CA 1.581 63.705 62.100 0.039 0.000 3.531 126 T CB -2.029 66.858 68.868 0.032 0.000 1.423 126 T HN 0.638 nan 8.240 nan 0.000 1.040 127 E N -0.018 120.177 120.200 -0.008 0.000 2.273 127 E HA -0.136 4.216 4.350 0.003 0.000 0.198 127 E C 1.078 177.574 176.600 -0.172 0.000 1.002 127 E CA 1.353 57.710 56.400 -0.072 0.000 0.828 127 E CB -0.203 29.394 29.700 -0.170 0.000 0.747 127 E HN 0.705 nan 8.360 nan 0.000 0.491 128 Y N 0.396 120.699 120.300 0.005 0.000 2.471 128 Y HA 0.097 4.649 4.550 0.003 0.000 0.286 128 Y C 1.034 176.858 175.900 -0.126 0.000 1.188 128 Y CA -0.203 57.873 58.100 -0.040 0.000 1.286 128 Y CB 0.222 38.666 38.460 -0.027 0.000 1.072 128 Y HN -0.191 nan 8.280 nan 0.000 0.517 129 S N 0.835 116.505 115.700 -0.051 0.000 2.575 129 S HA 0.121 4.593 4.470 0.003 0.000 0.295 129 S C 1.493 175.922 174.600 -0.285 0.000 1.267 129 S CA 0.191 58.241 58.200 -0.249 0.000 1.074 129 S CB 0.651 63.680 63.200 -0.284 0.000 0.829 129 S HN 0.465 nan 8.310 nan 0.000 0.497 130 A N 5.094 127.601 122.820 -0.522 0.000 2.209 130 A HA 0.186 4.507 4.320 0.003 0.000 0.212 130 A C 1.073 178.536 177.584 -0.202 0.000 1.158 130 A CA 0.686 52.482 52.037 -0.402 0.000 0.742 130 A CB -0.412 18.292 19.000 -0.493 0.000 0.790 130 A HN 0.817 nan 8.150 nan 0.000 0.472 131 F N -1.108 118.733 119.950 -0.181 0.000 2.399 131 F HA 0.396 4.926 4.527 0.004 0.000 0.282 131 F C 0.442 176.266 175.800 0.040 0.000 1.027 131 F CA -0.588 57.322 58.000 -0.151 0.000 1.333 131 F CB -0.315 38.444 39.000 -0.402 0.000 1.132 131 F HN 0.244 nan 8.300 nan 0.000 0.590 132 F N -2.877 117.186 119.950 0.189 0.000 2.725 132 F HA 0.558 5.087 4.527 0.003 0.000 0.311 132 F C -3.378 172.473 175.800 0.085 0.000 1.121 132 F CA -2.699 55.364 58.000 0.106 0.000 0.978 132 F CB 0.375 39.433 39.000 0.097 0.000 1.274 132 F HN -0.355 nan 8.300 nan 0.000 0.440 133 P HA 0.183 nan 4.420 nan 0.000 0.271 133 P C -0.443 177.070 177.300 0.354 0.000 1.216 133 P CA 0.141 63.409 63.100 0.281 0.000 0.771 133 P CB 1.337 33.191 31.700 0.257 0.000 0.864 134 T N 3.571 118.309 114.554 0.307 0.000 2.909 134 T HA 0.273 4.624 4.350 0.003 0.000 0.289 134 T C 0.294 175.190 174.700 0.327 0.000 1.005 134 T CA -0.395 61.869 62.100 0.274 0.000 1.084 134 T CB 0.597 69.573 68.868 0.180 0.000 0.975 134 T HN 0.278 nan 8.240 nan 0.000 0.509 135 K N 2.326 122.885 120.400 0.265 0.000 2.259 135 K HA 0.323 4.645 4.320 0.003 0.000 0.249 135 K C -0.245 176.474 176.600 0.198 0.000 0.942 135 K CA -1.013 55.472 56.287 0.330 0.000 0.816 135 K CB 1.303 33.919 32.500 0.194 0.000 1.155 135 K HN 0.369 nan 8.250 nan 0.000 0.428 136 N N 3.965 122.779 118.700 0.190 0.000 2.427 136 N HA 0.009 4.751 4.740 0.003 0.000 0.269 136 N C -1.650 173.941 175.510 0.136 0.000 1.235 136 N CA -1.422 51.717 53.050 0.148 0.000 0.934 136 N CB 0.766 39.319 38.487 0.109 0.000 1.121 136 N HN 0.323 nan 8.380 nan 0.000 0.480 137 P HA -0.109 nan 4.420 nan 0.000 0.226 137 P C 0.535 177.751 177.300 -0.140 0.000 1.146 137 P CA 1.209 64.269 63.100 -0.068 0.000 0.773 137 P CB -0.015 31.587 31.700 -0.163 0.000 0.772 138 W N -0.083 121.297 121.300 0.133 0.000 3.114 138 W HA 0.177 4.839 4.660 0.003 0.000 0.279 138 W C 0.209 176.795 176.519 0.112 0.000 1.277 138 W CA 0.024 57.467 57.345 0.163 0.000 1.630 138 W CB 0.450 30.092 29.460 0.304 0.000 1.087 138 W HN -0.094 nan 8.180 nan 0.000 0.637 139 D N -0.431 120.124 120.400 0.259 0.000 2.251 139 D HA 0.024 4.666 4.640 0.003 0.000 0.210 139 D C 0.075 176.460 176.300 0.142 0.000 1.304 139 D CA -0.205 53.896 54.000 0.168 0.000 0.912 139 D CB 0.268 41.161 40.800 0.155 0.000 1.553 139 D HN -0.019 nan 8.370 nan 0.000 0.526 140 L N 2.313 123.603 121.223 0.112 0.000 2.633 140 L HA 0.085 4.427 4.340 0.003 0.000 0.235 140 L C 1.733 178.699 176.870 0.159 0.000 1.163 140 L CA 0.574 55.485 54.840 0.119 0.000 0.859 140 L CB -0.097 41.987 42.059 0.041 0.000 0.973 140 L HN 0.403 nan 8.230 nan 0.000 0.451 141 E N 0.486 120.781 120.200 0.159 0.000 2.481 141 E HA 0.057 4.409 4.350 0.003 0.000 0.195 141 E C 0.419 177.222 176.600 0.338 0.000 1.047 141 E CA 0.189 56.712 56.400 0.205 0.000 0.867 141 E CB 0.325 30.097 29.700 0.120 0.000 0.858 141 E HN 0.499 nan 8.360 nan 0.000 0.513 142 R N 0.914 121.561 120.500 0.245 0.000 2.732 142 R HA 0.324 4.666 4.340 0.003 0.000 0.278 142 R C -0.063 176.092 176.300 -0.242 0.000 0.976 142 R CA -0.657 55.423 56.100 -0.033 0.000 0.963 142 R CB 2.160 32.398 30.300 -0.104 0.000 1.150 142 R HN -0.097 nan 8.270 nan 0.000 0.478 143 V N 0.010 119.498 119.914 -0.710 0.000 2.775 143 V HA 0.249 4.371 4.120 0.003 0.000 0.299 143 V C -1.995 173.938 176.094 -0.268 0.000 1.062 143 V CA -1.324 60.526 62.300 -0.750 0.000 1.063 143 V CB 1.120 32.386 31.823 -0.928 0.000 0.994 143 V HN 0.725 nan 8.190 nan 0.000 0.483 144 P HA 0.312 nan 4.420 nan 0.000 0.255 144 P C 0.714 178.101 177.300 0.146 0.000 1.248 144 P CA 1.095 64.244 63.100 0.080 0.000 0.807 144 P CB -0.105 31.636 31.700 0.067 0.000 1.150 145 G N -1.104 107.758 108.800 0.103 0.000 2.685 145 G HA2 0.274 4.236 3.960 0.003 0.000 0.387 145 G HA3 0.274 4.236 3.960 0.003 0.000 0.387 145 G C -0.456 174.422 174.900 -0.035 0.000 1.324 145 G CA -0.656 44.403 45.100 -0.067 0.000 0.878 145 G HN 0.543 nan 8.290 nan 0.000 0.527 146 G N -2.220 106.560 108.800 -0.032 0.000 2.646 146 G HA2 0.770 4.732 3.960 0.003 0.000 0.291 146 G HA3 0.770 4.732 3.960 0.003 0.000 0.291 146 G C 0.713 175.648 174.900 0.058 0.000 1.445 146 G CA 0.832 45.954 45.100 0.037 0.000 0.814 146 G HN 2.046 nan 8.290 nan 0.000 0.495 147 S N -1.108 114.647 115.700 0.091 0.000 2.478 147 S HA 0.046 4.518 4.470 0.003 0.000 0.222 147 S C 1.493 176.129 174.600 0.060 0.000 1.008 147 S CA 0.951 59.198 58.200 0.078 0.000 0.928 147 S CB 0.119 63.367 63.200 0.079 0.000 0.781 147 S HN 0.454 nan 8.310 nan 0.000 0.518 148 S N 2.389 118.150 115.700 0.102 0.000 3.361 148 S HA 0.257 4.729 4.470 0.003 0.000 0.246 148 S C 1.657 176.242 174.600 -0.026 0.000 1.237 148 S CA 0.187 58.442 58.200 0.091 0.000 1.240 148 S CB -0.880 62.501 63.200 0.302 0.000 1.154 148 S HN 0.700 nan 8.310 nan 0.000 0.461 149 G N 2.623 111.407 108.800 -0.027 0.000 2.553 149 G HA2 -0.218 3.744 3.960 0.003 0.000 0.218 149 G HA3 -0.218 3.744 3.960 0.003 0.000 0.218 149 G C 1.436 176.273 174.900 -0.105 0.000 1.195 149 G CA 0.765 45.839 45.100 -0.044 0.000 0.779 149 G HN 0.615 nan 8.290 nan 0.000 0.577 150 G N -0.231 108.502 108.800 -0.112 0.000 2.443 150 G HA2 -0.038 3.923 3.960 0.003 0.000 0.219 150 G HA3 -0.038 3.923 3.960 0.003 0.000 0.219 150 G C 2.059 176.785 174.900 -0.291 0.000 1.131 150 G CA 1.346 46.352 45.100 -0.156 0.000 0.775 150 G HN 0.445 nan 8.290 nan 0.000 0.547 151 S N 0.276 115.759 115.700 -0.363 0.000 2.436 151 S HA 0.203 4.675 4.470 0.003 0.000 0.228 151 S C 2.669 176.774 174.600 -0.825 0.000 1.014 151 S CA 0.854 58.751 58.200 -0.504 0.000 0.950 151 S CB -0.057 62.918 63.200 -0.376 0.000 0.784 151 S HN 0.551 nan 8.310 nan 0.000 0.504 152 A N 1.750 124.003 122.820 -0.945 0.000 1.840 152 A HA 0.268 4.590 4.320 0.003 0.000 0.214 152 A C 2.361 179.787 177.584 -0.263 0.000 1.198 152 A CA 1.448 53.002 52.037 -0.804 0.000 0.608 152 A CB -1.331 17.420 19.000 -0.416 0.000 0.839 152 A HN 0.477 nan 8.150 nan 0.000 0.443 153 A N 0.596 123.327 122.820 -0.149 0.000 1.903 153 A HA -0.208 4.114 4.320 0.003 0.000 0.219 153 A C 2.507 180.094 177.584 0.005 0.000 1.191 153 A CA 2.969 54.996 52.037 -0.017 0.000 0.638 153 A CB -1.198 17.808 19.000 0.010 0.000 0.823 153 A HN 1.033 nan 8.150 nan 0.000 0.451 154 S N -0.764 114.912 115.700 -0.041 0.000 2.423 154 S HA -0.065 4.407 4.470 0.003 0.000 0.231 154 S C 1.640 176.297 174.600 0.094 0.000 1.014 154 S CA 1.270 59.504 58.200 0.056 0.000 0.965 154 S CB -0.644 62.547 63.200 -0.014 0.000 0.785 154 S HN 0.254 nan 8.310 nan 0.000 0.495 155 V N 1.942 121.877 119.914 0.034 0.000 2.591 155 V HA 0.029 4.151 4.120 0.003 0.000 0.249 155 V C 2.963 179.176 176.094 0.199 0.000 1.053 155 V CA 1.284 63.659 62.300 0.124 0.000 1.068 155 V CB -1.169 30.717 31.823 0.105 0.000 0.689 155 V HN 0.634 nan 8.190 nan 0.000 0.462 156 A N 0.771 123.693 122.820 0.171 0.000 1.873 156 A HA -0.135 4.187 4.320 0.003 0.000 0.215 156 A C 2.292 179.978 177.584 0.170 0.000 1.186 156 A CA 2.014 54.196 52.037 0.243 0.000 0.616 156 A CB -0.691 18.468 19.000 0.264 0.000 0.823 156 A HN 0.635 nan 8.150 nan 0.000 0.442 157 V N -3.385 116.579 119.914 0.084 0.000 3.217 157 V HA 0.161 4.283 4.120 0.003 0.000 0.264 157 V C 1.095 177.231 176.094 0.071 0.000 1.135 157 V CA 1.099 63.406 62.300 0.012 0.000 1.142 157 V CB -1.014 30.783 31.823 -0.044 0.000 0.754 157 V HN 0.486 nan 8.190 nan 0.000 0.484 158 L N 0.904 122.252 121.223 0.207 0.000 3.865 158 L HA -0.238 4.104 4.340 0.003 0.000 0.408 158 L C 1.795 178.878 176.870 0.355 0.000 1.209 158 L CA 0.610 55.672 54.840 0.371 0.000 0.940 158 L CB -2.253 40.152 42.059 0.576 0.000 1.971 158 L HN 0.677 nan 8.230 nan 0.000 0.899 159 S N -1.296 114.555 115.700 0.252 0.000 2.474 159 S HA 0.329 4.801 4.470 0.003 0.000 0.235 159 S C 0.812 175.724 174.600 0.520 0.000 0.997 159 S CA 0.628 59.048 58.200 0.367 0.000 0.949 159 S CB 0.214 63.653 63.200 0.398 0.000 0.766 159 S HN 0.797 nan 8.310 nan 0.000 0.517 160 A N 0.969 123.999 122.820 0.349 0.000 2.572 160 A HA 0.725 5.047 4.320 0.003 0.000 0.295 160 A C -2.443 175.169 177.584 0.046 0.000 1.072 160 A CA -1.481 50.564 52.037 0.014 0.000 0.691 160 A CB 1.120 20.128 19.000 0.013 0.000 1.291 160 A HN 0.124 nan 8.150 nan 0.000 0.404 161 P HA 0.095 nan 4.420 nan 0.000 0.224 161 P C 0.349 177.719 177.300 0.117 0.000 1.157 161 P CA 0.846 64.011 63.100 0.110 0.000 0.799 161 P CB 0.398 32.132 31.700 0.057 0.000 0.809 162 V N -1.526 118.416 119.914 0.047 0.000 3.147 162 V HA 0.664 4.785 4.120 0.003 0.000 0.306 162 V C -1.471 174.667 176.094 0.074 0.000 1.209 162 V CA -0.644 61.712 62.300 0.092 0.000 1.023 162 V CB 2.351 34.222 31.823 0.080 0.000 1.059 162 V HN 0.128 nan 8.190 nan 0.000 0.435 163 S N 4.134 119.918 115.700 0.141 0.000 2.550 163 S HA 0.773 5.245 4.470 0.003 0.000 0.270 163 S C -2.178 172.556 174.600 0.223 0.000 1.145 163 S CA -0.505 57.775 58.200 0.134 0.000 0.852 163 S CB 1.696 64.937 63.200 0.067 0.000 1.119 163 S HN 0.647 nan 8.310 nan 0.000 0.465 164 L N 3.080 124.396 121.223 0.155 0.000 2.307 164 L HA 0.857 5.199 4.340 0.003 0.000 0.284 164 L C 0.848 177.849 176.870 0.217 0.000 1.023 164 L CA 0.423 55.357 54.840 0.156 0.000 0.810 164 L CB 1.162 43.268 42.059 0.078 0.000 1.231 164 L HN 0.959 nan 8.230 nan 0.000 0.423 165 G N 0.791 109.744 108.800 0.255 0.000 3.140 165 G HA2 0.755 4.717 3.960 0.003 0.000 0.271 165 G HA3 0.755 4.717 3.960 0.003 0.000 0.271 165 G C -1.311 173.665 174.900 0.127 0.000 1.370 165 G CA -0.235 45.029 45.100 0.275 0.000 1.014 165 G HN 0.627 nan 8.290 nan 0.000 0.541 166 S N -1.109 114.665 115.700 0.124 0.000 2.570 166 S HA 0.670 5.142 4.470 0.003 0.000 0.286 166 S C -1.810 172.845 174.600 0.092 0.000 1.099 166 S CA -0.717 57.539 58.200 0.093 0.000 0.913 166 S CB 2.696 65.964 63.200 0.114 0.000 1.085 166 S HN 0.518 nan 8.310 nan 0.000 0.480 167 D N 0.852 121.293 120.400 0.069 0.000 2.473 167 D HA 0.390 5.032 4.640 0.003 0.000 0.253 167 D C -0.027 176.320 176.300 0.078 0.000 1.233 167 D CA -0.299 53.733 54.000 0.054 0.000 0.908 167 D CB 2.087 42.878 40.800 -0.015 0.000 1.170 167 D HN 0.618 nan 8.370 nan 0.000 0.558 168 T N 1.188 115.815 114.554 0.122 0.000 3.034 168 T HA 0.222 4.573 4.350 0.003 0.000 0.248 168 T C 1.172 175.966 174.700 0.156 0.000 1.040 168 T CA 0.263 62.409 62.100 0.076 0.000 1.107 168 T CB 0.694 69.551 68.868 -0.018 0.000 0.932 168 T HN 0.496 nan 8.240 nan 0.000 0.474 169 G N -0.272 108.587 108.800 0.099 0.000 5.253 169 G HA2 0.473 4.434 3.960 0.003 0.000 0.238 169 G HA3 0.473 4.434 3.960 0.003 0.000 0.238 169 G C 0.642 175.416 174.900 -0.209 0.000 0.867 169 G CA 0.076 45.048 45.100 -0.214 0.000 0.717 169 G HN 0.610 nan 8.290 nan 0.000 0.405 170 G N -0.285 108.462 108.800 -0.089 0.000 2.164 170 G HA2 -0.190 3.772 3.960 0.003 0.000 0.154 170 G HA3 -0.190 3.772 3.960 0.003 0.000 0.154 170 G C 1.019 175.889 174.900 -0.050 0.000 1.014 170 G CA 0.457 45.501 45.100 -0.094 0.000 0.683 170 G HN 0.454 nan 8.290 nan 0.000 0.500 171 S N -0.484 115.224 115.700 0.013 0.000 2.561 171 S HA 0.284 4.756 4.470 0.003 0.000 0.225 171 S C 2.122 176.777 174.600 0.092 0.000 0.977 171 S CA 0.909 59.148 58.200 0.066 0.000 0.926 171 S CB -0.008 63.269 63.200 0.128 0.000 0.769 171 S HN 0.540 nan 8.310 nan 0.000 0.533 172 I N 0.242 120.809 120.570 -0.005 0.000 2.685 172 I HA 0.046 4.218 4.170 0.003 0.000 0.251 172 I C 2.402 178.445 176.117 -0.123 0.000 1.102 172 I CA 0.343 61.562 61.300 -0.135 0.000 1.442 172 I CB -0.062 37.708 38.000 -0.382 0.000 1.194 172 I HN 0.071 nan 8.210 nan 0.000 0.448 173 R N 0.832 121.250 120.500 -0.137 0.000 2.083 173 R HA -0.260 4.082 4.340 0.003 0.000 0.237 173 R C 2.273 178.507 176.300 -0.109 0.000 1.137 173 R CA 2.115 58.137 56.100 -0.130 0.000 0.951 173 R CB -0.466 29.753 30.300 -0.136 0.000 0.851 173 R HN 0.418 nan 8.270 nan 0.000 0.434 174 Q N 0.778 120.492 119.800 -0.143 0.000 2.079 174 Q HA -0.043 4.299 4.340 0.003 0.000 0.200 174 Q C -1.001 174.820 176.000 -0.298 0.000 0.974 174 Q CA 1.323 56.958 55.803 -0.280 0.000 0.840 174 Q CB -0.904 27.631 28.738 -0.339 0.000 0.898 174 Q HN 0.142 nan 8.270 nan 0.000 0.430 175 P HA -0.128 nan 4.420 nan 0.000 0.215 175 P C 0.992 178.405 177.300 0.188 0.000 1.153 175 P CA 2.203 65.339 63.100 0.060 0.000 0.853 175 P CB -0.299 31.523 31.700 0.203 0.000 0.788 176 A N -0.603 122.384 122.820 0.278 0.000 1.902 176 A HA -0.220 4.102 4.320 0.003 0.000 0.217 176 A C 2.495 180.145 177.584 0.111 0.000 1.181 176 A CA 2.314 54.507 52.037 0.260 0.000 0.623 176 A CB -1.684 17.399 19.000 0.137 0.000 0.818 176 A HN 0.230 nan 8.150 nan 0.000 0.443 177 S N -1.158 114.560 115.700 0.029 0.000 2.343 177 S HA -0.135 4.337 4.470 0.003 0.000 0.219 177 S C 1.774 176.452 174.600 0.131 0.000 1.033 177 S CA 1.615 59.821 58.200 0.010 0.000 1.014 177 S CB -0.566 62.616 63.200 -0.030 0.000 0.915 177 S HN 0.400 nan 8.310 nan 0.000 0.435 178 F N 1.486 121.389 119.950 -0.079 0.000 2.202 178 F HA -0.012 4.517 4.527 0.003 0.000 0.301 178 F C 2.406 178.188 175.800 -0.030 0.000 1.082 178 F CA -0.021 57.925 58.000 -0.091 0.000 1.313 178 F CB -1.155 37.786 39.000 -0.098 0.000 1.024 178 F HN 0.328 nan 8.300 nan 0.000 0.495 179 C N -0.651 118.793 119.300 0.240 0.000 2.855 179 C HA 0.517 4.979 4.460 0.003 0.000 0.279 179 C C 1.604 176.789 174.990 0.325 0.000 1.270 179 C CA 0.154 59.354 59.018 0.303 0.000 1.702 179 C CB -0.962 26.926 27.740 0.247 0.000 1.949 179 C HN 0.688 nan 8.230 nan 0.000 0.618 180 G N 1.443 110.301 108.800 0.097 0.000 2.298 180 G HA2 -0.157 3.805 3.960 0.003 0.000 0.287 180 G HA3 -0.157 3.805 3.960 0.003 0.000 0.287 180 G C -0.312 174.728 174.900 0.232 0.000 1.075 180 G CA 0.521 45.634 45.100 0.022 0.000 0.960 180 G HN 0.445 nan 8.290 nan 0.000 0.502 181 V N 0.281 120.303 119.914 0.181 0.000 3.078 181 V HA 0.595 4.717 4.120 0.003 0.000 0.311 181 V C 0.640 176.822 176.094 0.146 0.000 1.138 181 V CA -1.150 61.289 62.300 0.231 0.000 1.007 181 V CB 2.156 34.167 31.823 0.313 0.000 1.045 181 V HN 0.341 nan 8.190 nan 0.000 0.432 182 I N 2.610 123.273 120.570 0.155 0.000 2.496 182 I HA 0.527 4.699 4.170 0.003 0.000 0.285 182 I C 0.715 176.876 176.117 0.073 0.000 1.080 182 I CA 0.481 61.839 61.300 0.097 0.000 1.404 182 I CB 1.048 39.135 38.000 0.144 0.000 1.403 182 I HN 0.712 nan 8.210 nan 0.000 0.539 183 G N 7.069 115.828 108.800 -0.068 0.000 2.732 183 G HA2 0.622 4.584 3.960 0.003 0.000 0.295 183 G HA3 0.622 4.584 3.960 0.003 0.000 0.295 183 G C -1.489 173.247 174.900 -0.273 0.000 1.456 183 G CA -0.356 44.555 45.100 -0.315 0.000 1.050 183 G HN 0.533 nan 8.290 nan 0.000 0.525 184 I N 1.533 121.928 120.570 -0.293 0.000 2.465 184 I HA 0.588 4.760 4.170 0.003 0.000 0.291 184 I C -0.373 175.611 176.117 -0.221 0.000 1.014 184 I CA -1.171 59.999 61.300 -0.217 0.000 1.093 184 I CB 1.902 39.789 38.000 -0.189 0.000 1.267 184 I HN 0.462 nan 8.210 nan 0.000 0.431 185 K N 9.179 129.476 120.400 -0.170 0.000 2.339 185 K HA 0.591 4.913 4.320 0.003 0.000 0.264 185 K C -2.804 173.734 176.600 -0.102 0.000 0.986 185 K CA -1.646 54.568 56.287 -0.123 0.000 0.866 185 K CB 1.607 34.051 32.500 -0.094 0.000 1.103 185 K HN 0.204 nan 8.250 nan 0.000 0.441 186 P HA 0.031 nan 4.420 nan 0.000 0.286 186 P C -0.524 176.754 177.300 -0.037 0.000 1.293 186 P CA -0.299 62.759 63.100 -0.069 0.000 0.770 186 P CB 0.201 31.890 31.700 -0.018 0.000 1.206 187 T N -0.202 114.332 114.554 -0.034 0.000 2.946 187 T HA -0.063 4.289 4.350 0.003 0.000 0.311 187 T C 0.120 174.808 174.700 -0.019 0.000 1.063 187 T CA 0.384 62.409 62.100 -0.125 0.000 1.139 187 T CB -0.548 68.040 68.868 -0.468 0.000 0.994 187 T HN 0.229 nan 8.240 nan 0.000 0.547 188 Y N 1.996 122.234 120.300 -0.104 0.000 2.729 188 Y HA 0.296 4.849 4.550 0.004 0.000 0.331 188 Y C 1.341 177.291 175.900 0.083 0.000 1.208 188 Y CA 1.397 59.488 58.100 -0.014 0.000 1.521 188 Y CB -0.362 38.082 38.460 -0.026 0.000 1.233 188 Y HN 0.954 nan 8.280 nan 0.000 0.539 189 G N 4.521 113.091 108.800 -0.384 0.000 2.218 189 G HA2 -0.302 3.660 3.960 0.003 0.000 0.216 189 G HA3 -0.302 3.660 3.960 0.003 0.000 0.216 189 G C 1.201 176.211 174.900 0.183 0.000 0.994 189 G CA 0.327 45.398 45.100 -0.048 0.000 0.637 189 G HN 0.653 nan 8.290 nan 0.000 0.505 190 R N -0.105 120.536 120.500 0.235 0.000 2.153 190 R HA 0.382 4.724 4.340 0.003 0.000 0.218 190 R C 0.548 176.960 176.300 0.187 0.000 1.072 190 R CA 1.523 57.812 56.100 0.315 0.000 0.990 190 R CB 0.116 30.652 30.300 0.394 0.000 0.889 190 R HN 0.302 nan 8.270 nan 0.000 0.452 191 V N 0.380 120.348 119.914 0.090 0.000 2.588 191 V HA 0.203 4.325 4.120 0.003 0.000 0.304 191 V C -0.297 175.808 176.094 0.019 0.000 1.042 191 V CA -0.958 61.384 62.300 0.070 0.000 0.877 191 V CB 1.650 33.515 31.823 0.070 0.000 0.996 191 V HN 0.175 nan 8.190 nan 0.000 0.425 192 S N 3.807 119.528 115.700 0.035 0.000 2.568 192 S HA 0.190 4.662 4.470 0.003 0.000 0.282 192 S C 0.805 175.437 174.600 0.054 0.000 1.338 192 S CA 0.045 58.265 58.200 0.034 0.000 1.045 192 S CB 0.318 63.543 63.200 0.042 0.000 0.873 192 S HN 0.708 nan 8.310 nan 0.000 0.516 193 R N 1.961 122.501 120.500 0.066 0.000 2.507 193 R HA 0.154 4.496 4.340 0.003 0.000 0.298 193 R C -0.794 175.577 176.300 0.118 0.000 0.999 193 R CA -0.206 55.939 56.100 0.075 0.000 1.082 193 R CB 0.077 30.411 30.300 0.056 0.000 1.246 193 R HN 0.677 nan 8.270 nan 0.000 0.553 194 Y N 1.197 121.526 120.300 0.047 0.000 2.587 194 Y HA 0.228 4.779 4.550 0.003 0.000 0.344 194 Y C 1.255 177.246 175.900 0.152 0.000 1.061 194 Y CA 0.968 59.123 58.100 0.091 0.000 1.370 194 Y CB 0.398 38.889 38.460 0.051 0.000 1.163 194 Y HN 0.433 nan 8.280 nan 0.000 0.527 195 G N 4.447 113.097 108.800 -0.250 0.000 2.159 195 G HA2 -0.273 3.689 3.960 0.003 0.000 0.227 195 G HA3 -0.273 3.689 3.960 0.003 0.000 0.227 195 G C -0.755 174.105 174.900 -0.066 0.000 0.986 195 G CA -0.070 44.941 45.100 -0.148 0.000 0.651 195 G HN 0.752 nan 8.290 nan 0.000 0.523 196 L N 2.110 123.330 121.223 -0.005 0.000 2.257 196 L HA 0.721 5.063 4.340 0.003 0.000 0.290 196 L C 0.578 177.487 176.870 0.065 0.000 1.044 196 L CA -0.952 53.911 54.840 0.039 0.000 0.810 196 L CB 1.572 43.669 42.059 0.064 0.000 1.193 196 L HN 0.110 nan 8.230 nan 0.000 0.425 197 V N 6.225 126.189 119.914 0.084 0.000 2.452 197 V HA 0.164 4.286 4.120 0.003 0.000 0.286 197 V C 1.151 177.357 176.094 0.187 0.000 0.995 197 V CA 0.275 62.664 62.300 0.148 0.000 1.116 197 V CB -0.269 31.669 31.823 0.191 0.000 0.954 197 V HN 0.976 nan 8.190 nan 0.000 0.473 198 A N 5.907 128.826 122.820 0.165 0.000 2.488 198 A HA 0.407 4.729 4.320 0.003 0.000 0.249 198 A C 0.316 178.035 177.584 0.224 0.000 1.083 198 A CA -0.064 52.073 52.037 0.166 0.000 0.768 198 A CB 0.140 19.206 19.000 0.109 0.000 1.017 198 A HN 0.776 nan 8.150 nan 0.000 0.496 199 F N 2.610 122.584 119.950 0.038 0.000 2.478 199 F HA 0.590 5.118 4.527 0.003 0.000 0.260 199 F C 0.857 176.638 175.800 -0.033 0.000 0.974 199 F CA 0.116 58.117 58.000 0.001 0.000 1.075 199 F CB -0.380 38.643 39.000 0.038 0.000 1.165 199 F HN 0.584 nan 8.300 nan 0.000 0.692 200 A N 0.508 123.189 122.820 -0.231 0.000 2.360 200 A HA 0.547 4.869 4.320 0.003 0.000 0.309 200 A C 0.768 178.263 177.584 -0.149 0.000 1.311 200 A CA 0.091 51.923 52.037 -0.340 0.000 0.805 200 A CB 0.447 19.009 19.000 -0.730 0.000 1.144 200 A HN 0.350 nan 8.150 nan 0.000 0.486 201 S N 1.123 116.805 115.700 -0.031 0.000 2.387 201 S HA -0.185 4.287 4.470 0.003 0.000 0.230 201 S C 2.181 176.840 174.600 0.098 0.000 1.035 201 S CA 2.162 60.400 58.200 0.064 0.000 1.014 201 S CB -0.111 63.129 63.200 0.067 0.000 0.836 201 S HN 1.187 nan 8.310 nan 0.000 0.466 202 S N 0.225 115.891 115.700 -0.057 0.000 2.603 202 S HA 0.241 4.713 4.470 0.003 0.000 0.220 202 S C 1.307 175.638 174.600 -0.448 0.000 0.967 202 S CA 0.181 58.232 58.200 -0.248 0.000 0.920 202 S CB -0.192 62.888 63.200 -0.201 0.000 0.773 202 S HN 0.446 nan 8.310 nan 0.000 0.529 203 L N -0.152 120.944 121.223 -0.210 0.000 2.730 203 L HA 0.345 4.687 4.340 0.003 0.000 0.236 203 L C -0.308 176.600 176.870 0.064 0.000 1.061 203 L CA -0.258 54.490 54.840 -0.154 0.000 0.898 203 L CB -0.269 41.634 42.059 -0.260 0.000 1.270 203 L HN 0.107 nan 8.230 nan 0.000 0.500 204 D N 1.966 122.426 120.400 0.100 0.000 2.488 204 D HA 0.220 4.862 4.640 0.003 0.000 0.238 204 D C -0.130 176.275 176.300 0.175 0.000 1.138 204 D CA 0.870 54.946 54.000 0.127 0.000 0.873 204 D CB 0.920 41.796 40.800 0.126 0.000 1.183 204 D HN -0.044 nan 8.370 nan 0.000 0.458 205 Q N 1.117 120.979 119.800 0.104 0.000 2.295 205 Q HA 0.423 4.765 4.340 0.003 0.000 0.268 205 Q C -1.110 174.913 176.000 0.038 0.000 1.010 205 Q CA -0.501 55.331 55.803 0.049 0.000 0.856 205 Q CB 1.525 30.287 28.738 0.041 0.000 1.349 205 Q HN 0.393 nan 8.270 nan 0.000 0.412 206 I N 2.012 122.601 120.570 0.031 0.000 2.754 206 I HA 0.566 4.738 4.170 0.003 0.000 0.285 206 I C 0.906 177.026 176.117 0.004 0.000 1.166 206 I CA 0.844 62.164 61.300 0.033 0.000 1.417 206 I CB 0.875 38.901 38.000 0.043 0.000 1.382 206 I HN 0.712 nan 8.210 nan 0.000 0.588 207 G N 4.133 112.922 108.800 -0.019 0.000 2.870 207 G HA2 0.701 4.663 3.960 0.003 0.000 0.299 207 G HA3 0.701 4.663 3.960 0.003 0.000 0.299 207 G C -1.704 173.142 174.900 -0.090 0.000 1.324 207 G CA -0.432 44.621 45.100 -0.079 0.000 0.808 207 G HN 0.378 nan 8.290 nan 0.000 0.535 208 V N 0.007 119.817 119.914 -0.174 0.000 2.709 208 V HA 0.619 4.741 4.120 0.003 0.000 0.308 208 V C -1.274 174.689 176.094 -0.220 0.000 1.062 208 V CA -0.582 61.662 62.300 -0.093 0.000 0.901 208 V CB 1.584 33.392 31.823 -0.025 0.000 1.003 208 V HN 0.554 nan 8.190 nan 0.000 0.425 209 F N 1.828 121.795 119.950 0.029 0.000 2.450 209 F HA 0.907 5.436 4.527 0.003 0.000 0.332 209 F C 0.827 176.671 175.800 0.073 0.000 1.093 209 F CA -0.164 57.865 58.000 0.048 0.000 1.003 209 F CB 2.303 41.333 39.000 0.050 0.000 1.151 209 F HN 0.702 nan 8.300 nan 0.000 0.474 210 G N 1.414 110.395 108.800 0.301 0.000 2.606 210 G HA2 0.441 4.403 3.960 0.003 0.000 0.300 210 G HA3 0.441 4.403 3.960 0.003 0.000 0.300 210 G C -0.450 174.620 174.900 0.284 0.000 1.360 210 G CA -0.819 44.433 45.100 0.252 0.000 0.783 210 G HN 0.517 nan 8.290 nan 0.000 0.484 211 R N -0.930 119.747 120.500 0.295 0.000 2.316 211 R HA 0.240 4.582 4.340 0.003 0.000 0.201 211 R C 0.428 176.969 176.300 0.401 0.000 0.888 211 R CA 0.026 56.356 56.100 0.383 0.000 1.041 211 R CB 0.909 31.450 30.300 0.401 0.000 1.115 211 R HN 0.269 nan 8.270 nan 0.000 0.559 212 R N 0.183 120.838 120.500 0.257 0.000 2.637 212 R HA 0.278 4.620 4.340 0.003 0.000 0.291 212 R C 0.374 176.804 176.300 0.216 0.000 0.963 212 R CA -0.348 55.862 56.100 0.185 0.000 0.901 212 R CB 1.805 32.117 30.300 0.019 0.000 1.160 212 R HN -0.162 nan 8.270 nan 0.000 0.457 213 T N 1.326 116.044 114.554 0.275 0.000 2.803 213 T HA -0.147 4.205 4.350 0.003 0.000 0.269 213 T C 1.188 175.981 174.700 0.156 0.000 1.052 213 T CA 1.557 63.807 62.100 0.251 0.000 1.136 213 T CB 0.046 69.132 68.868 0.362 0.000 0.864 213 T HN 0.578 nan 8.240 nan 0.000 0.467 214 E N 0.690 120.969 120.200 0.132 0.000 2.106 214 E HA -0.107 4.245 4.350 0.003 0.000 0.192 214 E C 1.993 178.646 176.600 0.088 0.000 0.984 214 E CA 1.016 57.456 56.400 0.067 0.000 0.806 214 E CB -0.053 29.670 29.700 0.038 0.000 0.750 214 E HN 0.408 nan 8.360 nan 0.000 0.458 215 D N 0.148 120.611 120.400 0.104 0.000 2.092 215 D HA -0.156 4.486 4.640 0.003 0.000 0.193 215 D C 2.001 178.363 176.300 0.105 0.000 0.994 215 D CA 0.948 55.013 54.000 0.108 0.000 0.828 215 D CB -0.434 40.442 40.800 0.127 0.000 0.963 215 D HN 0.013 nan 8.370 nan 0.000 0.450 216 V N 1.128 121.104 119.914 0.104 0.000 2.343 216 V HA -0.223 3.899 4.120 0.003 0.000 0.247 216 V C 2.448 178.571 176.094 0.049 0.000 1.051 216 V CA 1.819 64.162 62.300 0.072 0.000 1.036 216 V CB -0.818 31.042 31.823 0.060 0.000 0.654 216 V HN 0.221 nan 8.190 nan 0.000 0.451 217 A N -0.545 122.311 122.820 0.060 0.000 1.972 217 A HA -0.180 4.142 4.320 0.003 0.000 0.219 217 A C 2.135 179.836 177.584 0.195 0.000 1.169 217 A CA 2.038 54.127 52.037 0.087 0.000 0.635 217 A CB -0.447 18.617 19.000 0.107 0.000 0.810 217 A HN 0.464 nan 8.150 nan 0.000 0.446 218 L N -0.614 120.699 121.223 0.150 0.000 2.068 218 L HA -0.007 4.335 4.340 0.003 0.000 0.204 218 L C 2.365 179.326 176.870 0.151 0.000 1.076 218 L CA 1.540 56.471 54.840 0.153 0.000 0.753 218 L CB -0.396 41.731 42.059 0.113 0.000 0.910 218 L HN 0.114 nan 8.230 nan 0.000 0.439 219 V N -0.336 119.652 119.914 0.123 0.000 2.343 219 V HA -0.280 3.842 4.120 0.003 0.000 0.247 219 V C 2.515 178.688 176.094 0.133 0.000 1.051 219 V CA 1.832 64.197 62.300 0.109 0.000 1.036 219 V CB -0.559 31.316 31.823 0.087 0.000 0.654 219 V HN 0.460 nan 8.190 nan 0.000 0.451 220 L N 0.230 121.540 121.223 0.145 0.000 2.046 220 L HA -0.196 4.146 4.340 0.003 0.000 0.208 220 L C 2.516 179.632 176.870 0.411 0.000 1.077 220 L CA 2.401 57.356 54.840 0.191 0.000 0.747 220 L CB -0.604 41.467 42.059 0.020 0.000 0.896 220 L HN 0.466 nan 8.230 nan 0.000 0.432 221 E N -1.151 119.347 120.200 0.496 0.000 2.085 221 E HA -0.215 4.137 4.350 0.003 0.000 0.194 221 E C 2.085 178.795 176.600 0.183 0.000 0.994 221 E CA 1.721 58.347 56.400 0.376 0.000 0.801 221 E CB -0.039 29.810 29.700 0.248 0.000 0.743 221 E HN 0.375 nan 8.360 nan 0.000 0.453 222 V N 1.739 121.748 119.914 0.158 0.000 2.307 222 V HA -0.237 3.885 4.120 0.003 0.000 0.245 222 V C 2.434 178.588 176.094 0.099 0.000 1.045 222 V CA 1.938 64.300 62.300 0.104 0.000 1.024 222 V CB -0.510 31.368 31.823 0.091 0.000 0.651 222 V HN 0.517 nan 8.190 nan 0.000 0.449 223 I N -2.503 118.139 120.570 0.119 0.000 3.251 223 I HA 0.089 4.260 4.170 0.003 0.000 0.277 223 I C 1.205 177.392 176.117 0.118 0.000 1.268 223 I CA 0.366 61.728 61.300 0.103 0.000 1.449 223 I CB -0.189 37.867 38.000 0.093 0.000 1.083 223 I HN 0.086 nan 8.210 nan 0.000 0.464 224 S N 0.855 116.654 115.700 0.165 0.000 2.655 224 S HA 0.715 5.187 4.470 0.003 0.000 0.265 224 S C 0.275 174.948 174.600 0.122 0.000 1.240 224 S CA 0.277 58.589 58.200 0.187 0.000 0.986 224 S CB 1.039 64.442 63.200 0.338 0.000 0.985 224 S HN 0.835 nan 8.310 nan 0.000 0.562 225 G N -0.012 108.865 108.800 0.130 0.000 2.570 225 G HA2 -0.084 3.877 3.960 0.003 0.000 0.686 225 G HA3 -0.084 3.877 3.960 0.003 0.000 0.686 225 G C -1.053 173.937 174.900 0.151 0.000 1.257 225 G CA -0.740 44.430 45.100 0.117 0.000 0.846 225 G HN 0.759 nan 8.290 nan 0.000 0.627 226 W N 1.575 122.864 121.300 -0.018 0.000 2.314 226 W HA 0.467 5.129 4.660 0.003 0.000 0.339 226 W C -0.025 176.486 176.519 -0.014 0.000 1.293 226 W CA 0.835 58.168 57.345 -0.021 0.000 1.288 226 W CB 0.809 30.244 29.460 -0.040 0.000 1.186 226 W HN 0.700 nan 8.180 nan 0.000 0.566 227 D N 3.936 123.936 120.400 -0.667 0.000 2.593 227 D HA 0.114 4.756 4.640 0.003 0.000 0.251 227 D C 0.770 176.407 176.300 -1.105 0.000 1.140 227 D CA -0.405 53.124 54.000 -0.783 0.000 0.855 227 D CB 1.348 41.944 40.800 -0.339 0.000 1.267 227 D HN 0.608 nan 8.370 nan 0.000 0.532 228 E N 2.128 121.574 120.200 -1.256 0.000 2.338 228 E HA -0.113 4.239 4.350 0.003 0.000 0.197 228 E C 0.841 177.200 176.600 -0.402 0.000 1.007 228 E CA 0.839 56.751 56.400 -0.814 0.000 0.849 228 E CB 0.071 29.396 29.700 -0.624 0.000 0.774 228 E HN 0.344 nan 8.360 nan 0.000 0.506 229 K N 0.386 120.522 120.400 -0.441 0.000 2.487 229 K HA 0.030 4.352 4.320 0.003 0.000 0.192 229 K C -0.142 176.379 176.600 -0.132 0.000 1.027 229 K CA 0.322 56.377 56.287 -0.387 0.000 1.054 229 K CB 0.272 32.226 32.500 -0.911 0.000 0.824 229 K HN 0.021 nan 8.250 nan 0.000 0.510 230 D N -0.623 119.706 120.400 -0.120 0.000 2.542 230 D HA 0.162 4.804 4.640 0.003 0.000 0.252 230 D C 0.051 176.373 176.300 0.037 0.000 1.222 230 D CA -0.291 53.715 54.000 0.010 0.000 0.895 230 D CB 1.637 42.452 40.800 0.025 0.000 1.207 230 D HN -0.251 nan 8.370 nan 0.000 0.558 231 S N 1.327 117.075 115.700 0.080 0.000 2.447 231 S HA -0.096 4.376 4.470 0.003 0.000 0.233 231 S C 1.740 176.425 174.600 0.142 0.000 1.006 231 S CA 1.490 59.758 58.200 0.114 0.000 0.957 231 S CB 0.034 63.293 63.200 0.098 0.000 0.773 231 S HN 0.748 nan 8.310 nan 0.000 0.507 232 T N 0.014 114.649 114.554 0.135 0.000 3.081 232 T HA 0.129 4.481 4.350 0.003 0.000 0.250 232 T C 0.868 175.645 174.700 0.129 0.000 1.100 232 T CA 0.165 62.365 62.100 0.167 0.000 1.038 232 T CB -0.197 68.804 68.868 0.222 0.000 0.962 232 T HN 0.308 nan 8.240 nan 0.000 0.516 233 S N 1.450 117.219 115.700 0.115 0.000 2.548 233 S HA 0.636 5.108 4.470 0.003 0.000 0.277 233 S C 0.268 175.019 174.600 0.252 0.000 1.315 233 S CA -0.700 57.579 58.200 0.132 0.000 1.050 233 S CB 0.692 63.939 63.200 0.078 0.000 0.918 233 S HN 0.620 nan 8.310 nan 0.000 0.497 234 A N 3.419 126.370 122.820 0.219 0.000 2.354 234 A HA 0.403 4.725 4.320 0.003 0.000 0.269 234 A C 0.443 178.073 177.584 0.076 0.000 1.109 234 A CA -0.759 51.351 52.037 0.122 0.000 0.800 234 A CB 0.165 19.163 19.000 -0.003 0.000 1.045 234 A HN 0.916 nan 8.150 nan 0.000 0.489 235 K N 1.765 122.104 120.400 -0.102 0.000 2.480 235 K HA 0.358 4.680 4.320 0.003 0.000 0.241 235 K C -1.120 175.315 176.600 -0.274 0.000 1.261 235 K CA 0.092 56.197 56.287 -0.304 0.000 1.193 235 K CB -0.098 32.103 32.500 -0.498 0.000 1.598 235 K HN 0.432 nan 8.250 nan 0.000 0.278 236 V N 3.012 122.783 119.914 -0.238 0.000 2.588 236 V HA 0.287 4.409 4.120 0.003 0.000 0.304 236 V C -2.047 173.931 176.094 -0.192 0.000 1.042 236 V CA -2.090 60.024 62.300 -0.310 0.000 0.877 236 V CB 1.635 33.106 31.823 -0.586 0.000 0.996 236 V HN 0.470 nan 8.190 nan 0.000 0.425 237 P HA 0.177 nan 4.420 nan 0.000 0.268 237 P C -0.519 176.679 177.300 -0.169 0.000 1.205 237 P CA -0.042 62.972 63.100 -0.142 0.000 0.771 237 P CB 0.762 32.379 31.700 -0.138 0.000 0.858 238 V N 5.193 124.991 119.914 -0.193 0.000 2.455 238 V HA 0.144 4.266 4.120 0.003 0.000 0.273 238 V C -1.744 174.040 176.094 -0.517 0.000 1.045 238 V CA -1.187 60.894 62.300 -0.366 0.000 0.976 238 V CB 0.055 31.684 31.823 -0.322 0.000 0.993 238 V HN 0.593 nan 8.190 nan 0.000 0.475 239 P HA 0.185 nan 4.420 nan 0.000 0.271 239 P C -0.234 176.573 177.300 -0.822 0.000 1.218 239 P CA -0.401 62.290 63.100 -0.682 0.000 0.780 239 P CB 0.469 31.827 31.700 -0.570 0.000 0.901 240 E N 1.626 121.593 120.200 -0.388 0.000 1.842 240 E HA -0.030 4.322 4.350 0.003 0.000 0.278 240 E C 0.310 176.862 176.600 -0.079 0.000 1.171 240 E CA -0.048 56.224 56.400 -0.214 0.000 1.127 240 E CB -0.208 29.430 29.700 -0.104 0.000 1.100 240 E HN 0.514 nan 8.360 nan 0.000 0.456 241 W N 0.797 122.111 121.300 0.024 0.000 2.374 241 W HA -0.179 4.483 4.660 0.003 0.000 0.288 241 W C 2.299 178.819 176.519 0.002 0.000 1.218 241 W CA 1.368 58.726 57.345 0.022 0.000 1.245 241 W CB -0.976 28.505 29.460 0.035 0.000 1.126 241 W HN 0.428 nan 8.180 nan 0.000 0.545 242 S N 0.048 115.873 115.700 0.208 0.000 2.399 242 S HA -0.172 4.300 4.470 0.003 0.000 0.231 242 S C 1.335 175.963 174.600 0.046 0.000 1.022 242 S CA 1.175 59.438 58.200 0.106 0.000 0.983 242 S CB -0.398 62.853 63.200 0.085 0.000 0.803 242 S HN 0.101 nan 8.310 nan 0.000 0.480 243 E N 0.527 120.756 120.200 0.047 0.000 2.489 243 E HA 0.199 4.551 4.350 0.003 0.000 0.193 243 E C 1.416 178.034 176.600 0.029 0.000 1.057 243 E CA 0.381 56.794 56.400 0.021 0.000 0.866 243 E CB 0.169 29.877 29.700 0.013 0.000 0.916 243 E HN 0.692 nan 8.360 nan 0.000 0.500 244 E N -0.429 119.812 120.200 0.069 0.000 2.372 244 E HA -0.043 4.309 4.350 0.003 0.000 0.201 244 E C 1.895 178.540 176.600 0.075 0.000 0.938 244 E CA 0.383 56.839 56.400 0.094 0.000 0.944 244 E CB 0.403 30.205 29.700 0.169 0.000 0.937 244 E HN 0.058 nan 8.360 nan 0.000 0.495 245 V N 0.132 120.067 119.914 0.034 0.000 2.392 245 V HA -0.229 3.893 4.120 0.003 0.000 0.249 245 V C 1.858 177.858 176.094 -0.156 0.000 1.059 245 V CA 1.782 64.060 62.300 -0.037 0.000 1.051 245 V CB -0.566 31.183 31.823 -0.124 0.000 0.658 245 V HN 0.088 nan 8.190 nan 0.000 0.455 246 K N 0.438 120.682 120.400 -0.260 0.000 2.288 246 K HA 0.048 4.369 4.320 0.003 0.000 0.201 246 K C 0.932 177.571 176.600 0.064 0.000 1.048 246 K CA 0.427 56.563 56.287 -0.252 0.000 0.956 246 K CB -0.037 32.337 32.500 -0.210 0.000 0.746 246 K HN 0.539 nan 8.250 nan 0.000 0.461 247 K N 1.324 121.761 120.400 0.061 0.000 2.230 247 K HA 0.047 4.369 4.320 0.003 0.000 0.253 247 K C -0.237 176.443 176.600 0.132 0.000 1.008 247 K CA 0.260 56.603 56.287 0.093 0.000 0.910 247 K CB 0.606 33.149 32.500 0.072 0.000 0.994 247 K HN -0.029 nan 8.250 nan 0.000 0.495 248 E N 0.942 121.207 120.200 0.108 0.000 2.241 248 E HA 0.227 4.579 4.350 0.003 0.000 0.263 248 E C -1.736 174.898 176.600 0.057 0.000 0.882 248 E CA -0.553 55.910 56.400 0.104 0.000 0.769 248 E CB 1.742 31.504 29.700 0.103 0.000 1.185 248 E HN 0.152 nan 8.360 nan 0.000 0.415 249 V N 5.031 124.968 119.914 0.039 0.000 2.398 249 V HA 0.300 4.422 4.120 0.003 0.000 0.286 249 V C 0.079 176.134 176.094 -0.066 0.000 1.026 249 V CA -0.735 61.567 62.300 0.003 0.000 0.868 249 V CB 1.607 33.444 31.823 0.023 0.000 0.982 249 V HN 0.620 nan 8.190 nan 0.000 0.443 250 K N 2.793 123.157 120.400 -0.060 0.000 2.270 250 K HA 0.400 4.722 4.320 0.003 0.000 0.276 250 K C 1.048 177.579 176.600 -0.114 0.000 1.023 250 K CA 0.715 56.944 56.287 -0.095 0.000 0.955 250 K CB 1.053 33.521 32.500 -0.053 0.000 0.975 250 K HN 1.101 nan 8.250 nan 0.000 0.471 251 G N 2.453 111.154 108.800 -0.164 0.000 2.221 251 G HA2 -0.255 3.707 3.960 0.003 0.000 0.265 251 G HA3 -0.255 3.707 3.960 0.003 0.000 0.265 251 G C 0.097 174.923 174.900 -0.124 0.000 1.041 251 G CA -0.060 44.963 45.100 -0.129 0.000 0.807 251 G HN 0.464 nan 8.290 nan 0.000 0.502 252 L N -0.981 120.107 121.223 -0.225 0.000 2.464 252 L HA 0.491 4.833 4.340 0.003 0.000 0.264 252 L C 0.951 177.824 176.870 0.004 0.000 1.199 252 L CA 0.152 54.926 54.840 -0.111 0.000 0.818 252 L CB 0.640 42.623 42.059 -0.126 0.000 1.102 252 L HN 0.138 nan 8.230 nan 0.000 0.473 253 K N 2.165 122.638 120.400 0.120 0.000 2.371 253 K HA 0.642 4.964 4.320 0.003 0.000 0.251 253 K C -1.299 175.421 176.600 0.200 0.000 0.934 253 K CA -0.530 55.847 56.287 0.150 0.000 0.798 253 K CB 2.406 34.964 32.500 0.098 0.000 1.204 253 K HN 0.363 nan 8.250 nan 0.000 0.427 254 I N 1.403 122.080 120.570 0.177 0.000 2.436 254 I HA 0.333 4.505 4.170 0.003 0.000 0.289 254 I C 0.200 176.377 176.117 0.099 0.000 1.010 254 I CA -0.737 60.651 61.300 0.147 0.000 1.098 254 I CB 2.108 40.166 38.000 0.096 0.000 1.266 254 I HN 0.657 nan 8.210 nan 0.000 0.434 255 G N 6.961 115.814 108.800 0.088 0.000 2.332 255 G HA2 0.627 4.589 3.960 0.003 0.000 0.310 255 G HA3 0.627 4.589 3.960 0.003 0.000 0.310 255 G C -0.680 174.237 174.900 0.029 0.000 1.123 255 G CA -0.473 44.640 45.100 0.021 0.000 0.873 255 G HN 0.445 nan 8.290 nan 0.000 0.460 256 L N 3.746 124.981 121.223 0.019 0.000 2.301 256 L HA 0.264 4.606 4.340 0.003 0.000 0.278 256 L C -2.306 174.453 176.870 -0.184 0.000 1.022 256 L CA -1.774 53.103 54.840 0.061 0.000 0.854 256 L CB 2.111 44.315 42.059 0.241 0.000 1.226 256 L HN 0.277 nan 8.230 nan 0.000 0.429 257 P HA -0.003 nan 4.420 nan 0.000 0.258 257 P C 0.408 177.137 177.300 -0.950 0.000 1.187 257 P CA 0.277 62.943 63.100 -0.724 0.000 0.767 257 P CB 0.524 31.473 31.700 -1.253 0.000 0.770 258 K N 2.510 122.368 120.400 -0.903 0.000 2.152 258 K HA -0.211 4.111 4.320 0.003 0.000 0.206 258 K C 1.207 177.255 176.600 -0.920 0.000 1.048 258 K CA 1.598 57.197 56.287 -1.146 0.000 0.933 258 K CB -0.063 32.147 32.500 -0.482 0.000 0.721 258 K HN 0.451 nan 8.250 nan 0.000 0.447 259 E N -0.190 119.600 120.200 -0.684 0.000 2.358 259 E HA -0.068 4.284 4.350 0.003 0.000 0.195 259 E C 1.254 177.610 176.600 -0.407 0.000 1.010 259 E CA 0.616 56.755 56.400 -0.435 0.000 0.856 259 E CB -0.022 29.448 29.700 -0.384 0.000 0.795 259 E HN 0.170 nan 8.360 nan 0.000 0.504 260 F N -0.519 118.982 119.950 -0.748 0.000 2.558 260 F HA 0.005 4.534 4.527 0.002 0.000 0.298 260 F C 1.266 176.885 175.800 -0.301 0.000 1.119 260 F CA 0.068 57.545 58.000 -0.870 0.000 1.451 260 F CB -0.494 38.093 39.000 -0.688 0.000 1.091 260 F HN 0.031 nan 8.300 nan 0.000 0.563 261 F N 0.577 120.531 119.950 0.006 0.000 2.216 261 F HA -0.134 4.394 4.527 0.002 0.000 0.300 261 F C 2.092 177.940 175.800 0.079 0.000 1.085 261 F CA 0.638 58.663 58.000 0.041 0.000 1.326 261 F CB -1.149 37.863 39.000 0.020 0.000 1.027 261 F HN 0.002 nan 8.300 nan 0.000 0.497 262 E N -1.020 119.342 120.200 0.271 0.000 2.502 262 E HA -0.084 4.268 4.350 0.003 0.000 0.194 262 E C -0.264 176.531 176.600 0.325 0.000 1.062 262 E CA 0.201 56.751 56.400 0.250 0.000 0.867 262 E CB -0.302 29.512 29.700 0.190 0.000 0.888 262 E HN 0.240 nan 8.360 nan 0.000 0.510 263 Y N 1.869 122.215 120.300 0.076 0.000 2.359 263 Y HA 0.095 4.647 4.550 0.002 0.000 0.334 263 Y C 0.567 176.469 175.900 0.004 0.000 1.058 263 Y CA -1.227 56.882 58.100 0.015 0.000 1.244 263 Y CB 0.303 38.742 38.460 -0.036 0.000 1.187 263 Y HN -0.133 nan 8.280 nan 0.000 0.510 264 E N 4.457 124.704 120.200 0.079 0.000 2.383 264 E HA 0.095 4.447 4.350 0.003 0.000 0.257 264 E C -0.783 175.836 176.600 0.031 0.000 1.079 264 E CA 0.181 56.603 56.400 0.037 0.000 0.934 264 E CB 0.196 29.889 29.700 -0.012 0.000 0.978 264 E HN 0.442 nan 8.360 nan 0.000 0.462 265 L N 3.057 124.305 121.223 0.043 0.000 2.325 265 L HA 0.244 4.586 4.340 0.003 0.000 0.278 265 L C 0.477 177.358 176.870 0.018 0.000 1.023 265 L CA -0.893 53.962 54.840 0.025 0.000 0.811 265 L CB 1.603 43.684 42.059 0.037 0.000 1.249 265 L HN 0.436 nan 8.230 nan 0.000 0.431 266 Q N 2.899 122.705 119.800 0.010 0.000 2.311 266 Q HA 0.045 4.386 4.340 0.003 0.000 0.272 266 Q C -1.533 174.477 176.000 0.015 0.000 1.012 266 Q CA -1.440 54.368 55.803 0.009 0.000 0.891 266 Q CB 1.176 29.917 28.738 0.005 0.000 1.201 266 Q HN 0.313 nan 8.270 nan 0.000 0.391 267 P HA -0.249 nan 4.420 nan 0.000 0.216 267 P C 0.626 177.938 177.300 0.021 0.000 1.154 267 P CA 1.469 64.580 63.100 0.019 0.000 0.865 267 P CB 0.327 32.035 31.700 0.014 0.000 0.789 268 Q N -0.959 118.850 119.800 0.014 0.000 2.084 268 Q HA -0.117 4.225 4.340 0.003 0.000 0.202 268 Q C 2.094 178.100 176.000 0.011 0.000 0.978 268 Q CA 1.456 57.266 55.803 0.011 0.000 0.844 268 Q CB -1.261 27.477 28.738 0.001 0.000 0.898 268 Q HN 0.131 nan 8.270 nan 0.000 0.426 269 V N 0.720 120.640 119.914 0.009 0.000 2.307 269 V HA -0.254 3.867 4.120 0.003 0.000 0.245 269 V C 2.176 178.307 176.094 0.062 0.000 1.045 269 V CA 1.840 64.146 62.300 0.010 0.000 1.024 269 V CB -0.620 31.198 31.823 -0.008 0.000 0.651 269 V HN 0.308 nan 8.190 nan 0.000 0.449 270 K N 0.135 120.576 120.400 0.068 0.000 2.020 270 K HA -0.284 4.038 4.320 0.003 0.000 0.212 270 K C 2.269 178.936 176.600 0.112 0.000 1.050 270 K CA 2.286 58.639 56.287 0.111 0.000 0.929 270 K CB -0.202 32.341 32.500 0.072 0.000 0.714 270 K HN 0.539 nan 8.250 nan 0.000 0.443 271 E N -0.452 119.785 120.200 0.063 0.000 2.038 271 E HA -0.230 4.122 4.350 0.003 0.000 0.195 271 E C 1.908 178.536 176.600 0.048 0.000 1.000 271 E CA 1.306 57.732 56.400 0.043 0.000 0.803 271 E CB -0.147 29.571 29.700 0.030 0.000 0.750 271 E HN 0.447 nan 8.360 nan 0.000 0.448 272 A N 0.530 123.382 122.820 0.052 0.000 1.908 272 A HA -0.213 4.109 4.320 0.003 0.000 0.218 272 A C 1.980 179.617 177.584 0.089 0.000 1.181 272 A CA 1.340 53.402 52.037 0.042 0.000 0.627 272 A CB -0.699 18.300 19.000 -0.003 0.000 0.818 272 A HN 0.378 nan 8.150 nan 0.000 0.445 273 F N 0.787 120.724 119.950 -0.023 0.000 2.128 273 F HA -0.056 4.472 4.527 0.003 0.000 0.295 273 F C 2.163 178.004 175.800 0.069 0.000 1.100 273 F CA 1.831 59.842 58.000 0.020 0.000 1.260 273 F CB -0.551 38.450 39.000 0.002 0.000 1.009 273 F HN 0.364 nan 8.300 nan 0.000 0.476 274 E N -0.039 120.101 120.200 -0.100 0.000 2.097 274 E HA -0.309 4.043 4.350 0.003 0.000 0.196 274 E C 2.140 178.637 176.600 -0.171 0.000 1.000 274 E CA 1.413 57.702 56.400 -0.185 0.000 0.804 274 E CB -0.536 29.126 29.700 -0.063 0.000 0.740 274 E HN 0.519 nan 8.360 nan 0.000 0.454 275 N N 0.181 118.839 118.700 -0.069 0.000 2.142 275 N HA -0.164 4.578 4.740 0.003 0.000 0.186 275 N C 1.914 177.417 175.510 -0.012 0.000 1.023 275 N CA 0.697 53.735 53.050 -0.019 0.000 0.852 275 N CB -0.091 38.418 38.487 0.037 0.000 0.998 275 N HN 0.073 nan 8.380 nan 0.000 0.424 276 F N 2.291 122.105 119.950 -0.227 0.000 2.095 276 F HA -0.152 4.377 4.527 0.003 0.000 0.298 276 F C 2.139 177.703 175.800 -0.393 0.000 1.104 276 F CA 1.170 58.936 58.000 -0.390 0.000 1.232 276 F CB -0.373 38.303 39.000 -0.540 0.000 0.987 276 F HN -0.010 nan 8.300 nan 0.000 0.475 277 I N 0.485 120.666 120.570 -0.648 0.000 2.202 277 I HA -0.240 3.932 4.170 0.003 0.000 0.242 277 I C 2.336 178.229 176.117 -0.374 0.000 1.091 277 I CA 1.302 62.212 61.300 -0.650 0.000 1.368 277 I CB -1.383 36.249 38.000 -0.613 0.000 1.058 277 I HN 0.188 nan 8.210 nan 0.000 0.410 278 K N 0.510 120.765 120.400 -0.243 0.000 2.044 278 K HA -0.248 4.073 4.320 0.003 0.000 0.210 278 K C 2.072 178.618 176.600 -0.089 0.000 1.049 278 K CA 1.669 57.879 56.287 -0.128 0.000 0.927 278 K CB -0.082 32.371 32.500 -0.078 0.000 0.713 278 K HN 0.090 nan 8.250 nan 0.000 0.443 279 E N 0.846 121.002 120.200 -0.073 0.000 2.150 279 E HA -0.063 4.288 4.350 0.003 0.000 0.193 279 E C 1.785 178.377 176.600 -0.013 0.000 0.985 279 E CA 0.753 57.166 56.400 0.021 0.000 0.814 279 E CB -0.009 29.794 29.700 0.171 0.000 0.752 279 E HN 0.201 nan 8.360 nan 0.000 0.466 280 L N 0.004 121.107 121.223 -0.201 0.000 2.056 280 L HA -0.138 4.204 4.340 0.003 0.000 0.207 280 L C 2.455 179.313 176.870 -0.020 0.000 1.078 280 L CA 1.326 56.004 54.840 -0.270 0.000 0.749 280 L CB -0.311 41.298 42.059 -0.751 0.000 0.901 280 L HN 0.201 nan 8.230 nan 0.000 0.433 281 E N 0.592 120.757 120.200 -0.058 0.000 2.070 281 E HA -0.283 4.069 4.350 0.003 0.000 0.197 281 E C 2.134 178.770 176.600 0.060 0.000 1.004 281 E CA 1.579 57.993 56.400 0.023 0.000 0.805 281 E CB 0.107 29.792 29.700 -0.025 0.000 0.744 281 E HN 0.303 nan 8.360 nan 0.000 0.451 282 K N 0.036 120.460 120.400 0.039 0.000 2.152 282 K HA -0.161 4.161 4.320 0.003 0.000 0.206 282 K C 1.801 178.450 176.600 0.081 0.000 1.048 282 K CA 1.240 57.557 56.287 0.051 0.000 0.933 282 K CB 0.006 32.532 32.500 0.043 0.000 0.721 282 K HN 0.164 nan 8.250 nan 0.000 0.447 283 E N -0.720 119.560 120.200 0.134 0.000 2.502 283 E HA -0.013 4.339 4.350 0.003 0.000 0.194 283 E C 1.023 177.723 176.600 0.166 0.000 1.062 283 E CA 0.689 57.196 56.400 0.177 0.000 0.867 283 E CB 0.761 30.621 29.700 0.267 0.000 0.888 283 E HN 0.537 nan 8.360 nan 0.000 0.510 284 G N 0.989 109.879 108.800 0.150 0.000 2.168 284 G HA2 -0.218 3.744 3.960 0.003 0.000 0.197 284 G HA3 -0.218 3.744 3.960 0.003 0.000 0.197 284 G C -0.109 174.788 174.900 -0.005 0.000 0.997 284 G CA -0.565 44.562 45.100 0.045 0.000 0.658 284 G HN 0.128 nan 8.290 nan 0.000 0.513 285 F N 1.840 121.784 119.950 -0.010 0.000 2.456 285 F HA 0.457 4.986 4.527 0.003 0.000 0.358 285 F C 1.003 176.791 175.800 -0.020 0.000 1.095 285 F CA -0.185 57.806 58.000 -0.014 0.000 1.216 285 F CB 0.975 39.951 39.000 -0.041 0.000 1.125 285 F HN 0.172 nan 8.300 nan 0.000 0.549 286 E N 3.915 124.186 120.200 0.117 0.000 2.289 286 E HA 0.239 4.591 4.350 0.003 0.000 0.278 286 E C -1.035 175.622 176.600 0.094 0.000 1.032 286 E CA -0.537 55.910 56.400 0.079 0.000 0.854 286 E CB 0.581 30.306 29.700 0.042 0.000 1.046 286 E HN 0.316 nan 8.360 nan 0.000 0.409 287 I N 5.035 125.640 120.570 0.058 0.000 2.355 287 I HA 0.302 4.474 4.170 0.003 0.000 0.288 287 I C -0.182 175.957 176.117 0.037 0.000 0.999 287 I CA -0.467 60.857 61.300 0.041 0.000 1.163 287 I CB 1.085 39.086 38.000 0.002 0.000 1.316 287 I HN 0.501 nan 8.210 nan 0.000 0.454 288 K N 5.145 125.571 120.400 0.043 0.000 2.371 288 K HA 0.449 4.771 4.320 0.003 0.000 0.251 288 K C -0.502 176.116 176.600 0.031 0.000 0.934 288 K CA -0.826 55.480 56.287 0.032 0.000 0.798 288 K CB 2.603 35.117 32.500 0.023 0.000 1.204 288 K HN 0.434 nan 8.250 nan 0.000 0.427 289 E N 2.047 122.268 120.200 0.034 0.000 2.316 289 E HA 0.152 4.504 4.350 0.003 0.000 0.275 289 E C -0.143 176.416 176.600 -0.068 0.000 1.029 289 E CA -0.386 56.026 56.400 0.019 0.000 0.871 289 E CB 1.162 30.905 29.700 0.073 0.000 1.022 289 E HN 0.328 nan 8.360 nan 0.000 0.418 290 V N -0.316 119.504 119.914 -0.158 0.000 3.046 290 V HA 0.623 4.745 4.120 0.003 0.000 0.316 290 V C -0.157 175.751 176.094 -0.309 0.000 1.104 290 V CA -0.917 61.254 62.300 -0.215 0.000 1.006 290 V CB 2.122 33.798 31.823 -0.244 0.000 1.058 290 V HN 0.465 nan 8.190 nan 0.000 0.440 291 S N 2.036 117.557 115.700 -0.300 0.000 2.475 291 S HA 0.796 5.268 4.470 0.003 0.000 0.298 291 S C -0.501 173.851 174.600 -0.414 0.000 1.119 291 S CA -0.523 57.475 58.200 -0.338 0.000 1.085 291 S CB 0.988 64.041 63.200 -0.244 0.000 1.028 291 S HN 0.682 nan 8.310 nan 0.000 0.489 292 L N 4.045 124.980 121.223 -0.479 0.000 2.480 292 L HA 0.319 4.661 4.340 0.003 0.000 0.253 292 L C -1.891 174.761 176.870 -0.363 0.000 1.324 292 L CA -1.627 52.916 54.840 -0.495 0.000 0.916 292 L CB 1.544 43.157 42.059 -0.744 0.000 1.160 292 L HN 0.417 nan 8.230 nan 0.000 0.503 293 P HA -0.152 nan 4.420 nan 0.000 0.223 293 P C 0.726 177.830 177.300 -0.327 0.000 1.144 293 P CA 1.497 64.380 63.100 -0.361 0.000 0.783 293 P CB 0.190 31.617 31.700 -0.454 0.000 0.771 294 H N -1.551 117.520 119.070 0.001 0.000 2.750 294 H HA 0.048 4.606 4.556 0.003 0.000 0.263 294 H C 1.915 177.360 175.328 0.196 0.000 0.964 294 H CA 0.143 56.300 56.048 0.182 0.000 1.205 294 H CB -0.295 29.534 29.762 0.112 0.000 1.454 294 H HN -0.125 nan 8.280 nan 0.000 0.503 295 V N 1.189 121.176 119.914 0.122 0.000 2.370 295 V HA -0.384 3.738 4.120 0.003 0.000 0.252 295 V C 2.126 178.353 176.094 0.222 0.000 1.068 295 V CA 2.277 64.674 62.300 0.161 0.000 1.061 295 V CB -0.764 31.083 31.823 0.041 0.000 0.656 295 V HN 0.496 nan 8.190 nan 0.000 0.455 296 K N -0.087 120.379 120.400 0.109 0.000 2.281 296 K HA -0.181 4.141 4.320 0.003 0.000 0.203 296 K C 1.839 178.373 176.600 -0.109 0.000 1.046 296 K CA 2.112 58.409 56.287 0.016 0.000 0.938 296 K CB -0.714 31.696 32.500 -0.151 0.000 0.737 296 K HN 0.526 nan 8.250 nan 0.000 0.458 297 Y N 1.560 121.931 120.300 0.118 0.000 2.546 297 Y HA 0.109 4.659 4.550 0.001 0.000 0.287 297 Y C 2.188 178.141 175.900 0.088 0.000 1.158 297 Y CA 0.269 58.421 58.100 0.086 0.000 1.307 297 Y CB 0.139 38.644 38.460 0.075 0.000 1.036 297 Y HN 0.093 nan 8.280 nan 0.000 0.532 298 S N 0.212 116.050 115.700 0.231 0.000 2.365 298 S HA -0.193 4.279 4.470 0.003 0.000 0.225 298 S C 2.005 176.695 174.600 0.151 0.000 1.039 298 S CA 1.310 59.619 58.200 0.180 0.000 1.033 298 S CB -0.294 63.017 63.200 0.185 0.000 0.887 298 S HN 0.318 nan 8.310 nan 0.000 0.447 299 I N 1.978 122.633 120.570 0.141 0.000 2.142 299 I HA -0.077 4.095 4.170 0.003 0.000 0.240 299 I C -0.873 175.404 176.117 0.268 0.000 1.078 299 I CA 1.191 62.605 61.300 0.190 0.000 1.343 299 I CB -2.485 35.605 38.000 0.150 0.000 1.046 299 I HN 0.190 nan 8.210 nan 0.000 0.405 300 P HA -0.060 nan 4.420 nan 0.000 0.217 300 P C 1.782 179.168 177.300 0.143 0.000 1.151 300 P CA 1.438 64.648 63.100 0.183 0.000 0.828 300 P CB -0.196 31.595 31.700 0.151 0.000 0.788 301 T N -1.227 113.397 114.554 0.117 0.000 2.684 301 T HA -0.221 4.131 4.350 0.003 0.000 0.267 301 T C 1.657 176.361 174.700 0.006 0.000 1.036 301 T CA 1.381 63.503 62.100 0.035 0.000 1.148 301 T CB -1.153 67.733 68.868 0.029 0.000 0.863 301 T HN 0.097 nan 8.240 nan 0.000 0.436 302 Y N 0.321 120.556 120.300 -0.110 0.000 2.242 302 Y HA -0.117 4.435 4.550 0.003 0.000 0.291 302 Y C 1.430 177.120 175.900 -0.349 0.000 1.137 302 Y CA 1.135 59.071 58.100 -0.274 0.000 1.181 302 Y CB -0.183 38.041 38.460 -0.392 0.000 0.989 302 Y HN 0.219 nan 8.280 nan 0.000 0.527 303 Y N -0.192 120.164 120.300 0.092 0.000 2.470 303 Y HA 0.109 4.660 4.550 0.003 0.000 0.302 303 Y C 1.257 177.147 175.900 -0.017 0.000 1.194 303 Y CA 0.261 58.348 58.100 -0.020 0.000 1.271 303 Y CB -0.195 38.207 38.460 -0.098 0.000 1.092 303 Y HN 0.187 nan 8.280 nan 0.000 0.513 304 I N -1.952 118.657 120.570 0.065 0.000 3.345 304 I HA -0.086 4.086 4.170 0.003 0.000 0.258 304 I C 1.776 177.917 176.117 0.039 0.000 1.134 304 I CA 0.299 61.662 61.300 0.105 0.000 1.457 304 I CB 0.022 38.085 38.000 0.105 0.000 1.425 304 I HN -0.008 nan 8.210 nan 0.000 0.461 305 I N 1.461 121.971 120.570 -0.100 0.000 2.099 305 I HA -0.327 3.845 4.170 0.003 0.000 0.239 305 I C 2.841 178.853 176.117 -0.175 0.000 1.066 305 I CA 1.801 63.032 61.300 -0.115 0.000 1.324 305 I CB -0.512 37.316 38.000 -0.286 0.000 1.037 305 I HN 0.215 nan 8.210 nan 0.000 0.401 306 A N 1.122 123.642 122.820 -0.499 0.000 1.859 306 A HA -0.163 4.159 4.320 0.003 0.000 0.217 306 A C 0.126 177.622 177.584 -0.146 0.000 1.198 306 A CA 2.144 53.830 52.037 -0.585 0.000 0.629 306 A CB -2.137 16.210 19.000 -1.089 0.000 0.830 306 A HN 0.279 nan 8.150 nan 0.000 0.446 307 P HA -0.094 nan 4.420 nan 0.000 0.218 307 P C 1.704 179.021 177.300 0.028 0.000 1.148 307 P CA 1.705 64.842 63.100 0.061 0.000 0.822 307 P CB -0.088 31.659 31.700 0.078 0.000 0.784 308 S N -0.258 115.459 115.700 0.027 0.000 2.344 308 S HA -0.176 4.296 4.470 0.003 0.000 0.217 308 S C 1.790 176.347 174.600 -0.072 0.000 1.033 308 S CA 1.292 59.488 58.200 -0.007 0.000 1.017 308 S CB -0.895 62.351 63.200 0.076 0.000 0.941 308 S HN 0.340 nan 8.310 nan 0.000 0.430 309 E N 1.423 121.589 120.200 -0.056 0.000 2.160 309 E HA -0.141 4.211 4.350 0.003 0.000 0.195 309 E C 2.266 178.848 176.600 -0.031 0.000 0.991 309 E CA 1.017 57.375 56.400 -0.070 0.000 0.810 309 E CB -0.272 29.387 29.700 -0.068 0.000 0.742 309 E HN 0.503 nan 8.360 nan 0.000 0.466 310 A N 1.861 124.698 122.820 0.028 0.000 1.902 310 A HA -0.198 4.124 4.320 0.003 0.000 0.217 310 A C 2.409 179.957 177.584 -0.060 0.000 1.181 310 A CA 1.865 53.947 52.037 0.076 0.000 0.623 310 A CB -0.594 18.529 19.000 0.206 0.000 0.818 310 A HN 0.338 nan 8.150 nan 0.000 0.443 311 S N -0.881 114.775 115.700 -0.073 0.000 2.402 311 S HA -0.124 4.347 4.470 0.003 0.000 0.229 311 S C 2.088 176.626 174.600 -0.105 0.000 1.021 311 S CA 1.631 59.767 58.200 -0.106 0.000 0.974 311 S CB -0.585 62.565 63.200 -0.083 0.000 0.800 311 S HN 0.497 nan 8.310 nan 0.000 0.484 312 S N 2.214 117.856 115.700 -0.097 0.000 2.345 312 S HA -0.007 4.465 4.470 0.003 0.000 0.219 312 S C 1.844 176.388 174.600 -0.094 0.000 1.031 312 S CA 0.913 59.052 58.200 -0.101 0.000 0.984 312 S CB -0.698 62.436 63.200 -0.110 0.000 0.874 312 S HN 0.589 nan 8.310 nan 0.000 0.451 313 N N 0.911 119.568 118.700 -0.072 0.000 2.453 313 N HA 0.016 4.758 4.740 0.003 0.000 0.183 313 N C 0.632 176.092 175.510 -0.083 0.000 1.041 313 N CA 0.582 53.598 53.050 -0.057 0.000 0.900 313 N CB -0.183 38.305 38.487 0.001 0.000 0.961 313 N HN 0.305 nan 8.380 nan 0.000 0.443 314 L N -0.180 120.983 121.223 -0.099 0.000 2.728 314 L HA 0.305 4.647 4.340 0.003 0.000 0.238 314 L C 1.746 178.620 176.870 0.008 0.000 1.143 314 L CA -0.034 54.790 54.840 -0.027 0.000 0.937 314 L CB -0.174 41.731 42.059 -0.256 0.000 1.225 314 L HN -0.062 nan 8.230 nan 0.000 0.507 315 A N 0.532 123.291 122.820 -0.102 0.000 2.067 315 A HA -0.165 4.157 4.320 0.003 0.000 0.219 315 A C 2.324 179.810 177.584 -0.164 0.000 1.158 315 A CA 1.314 53.284 52.037 -0.111 0.000 0.661 315 A CB -0.428 18.493 19.000 -0.131 0.000 0.801 315 A HN 0.555 nan 8.150 nan 0.000 0.452 316 R N -1.794 118.524 120.500 -0.302 0.000 2.276 316 R HA -0.014 4.328 4.340 0.003 0.000 0.203 316 R C -0.608 175.455 176.300 -0.395 0.000 1.017 316 R CA 0.263 56.136 56.100 -0.380 0.000 1.010 316 R CB -0.392 29.645 30.300 -0.439 0.000 0.900 316 R HN 0.407 nan 8.270 nan 0.000 0.469 317 Y N 2.766 123.114 120.300 0.079 0.000 2.556 317 Y HA 0.156 4.707 4.550 0.003 0.000 0.352 317 Y C -0.038 175.864 175.900 0.004 0.000 1.006 317 Y CA -1.107 57.044 58.100 0.084 0.000 1.277 317 Y CB 0.816 39.380 38.460 0.173 0.000 1.136 317 Y HN 0.281 nan 8.280 nan 0.000 0.523 318 D N -0.584 119.858 120.400 0.070 0.000 2.460 318 D HA 0.150 4.792 4.640 0.003 0.000 0.263 318 D C 1.495 177.841 176.300 0.076 0.000 1.209 318 D CA 0.338 54.411 54.000 0.121 0.000 0.818 318 D CB 0.093 40.979 40.800 0.144 0.000 1.239 318 D HN 0.557 nan 8.370 nan 0.000 0.530 319 G N 0.291 109.078 108.800 -0.022 0.000 2.159 319 G HA2 -0.312 3.650 3.960 0.003 0.000 0.256 319 G HA3 -0.312 3.650 3.960 0.003 0.000 0.256 319 G C 0.889 175.707 174.900 -0.137 0.000 0.977 319 G CA 0.553 45.601 45.100 -0.086 0.000 0.652 319 G HN 0.353 nan 8.290 nan 0.000 0.531 320 V N -0.163 119.664 119.914 -0.145 0.000 2.403 320 V HA 0.119 4.240 4.120 0.003 0.000 0.239 320 V C 2.539 178.549 176.094 -0.141 0.000 1.041 320 V CA 2.284 64.498 62.300 -0.143 0.000 1.051 320 V CB -0.217 31.546 31.823 -0.100 0.000 0.704 320 V HN 0.377 nan 8.190 nan 0.000 0.472 321 R N -1.035 119.311 120.500 -0.256 0.000 2.237 321 R HA 0.252 4.594 4.340 0.003 0.000 0.195 321 R C -0.052 176.253 176.300 0.008 0.000 0.956 321 R CA 0.396 56.394 56.100 -0.170 0.000 1.029 321 R CB 0.359 30.534 30.300 -0.207 0.000 0.972 321 R HN 0.711 nan 8.270 nan 0.000 0.493 322 Y N -4.191 116.193 120.300 0.140 0.000 2.779 322 Y HA 0.516 5.067 4.550 0.003 0.000 0.340 322 Y C 0.197 176.223 175.900 0.209 0.000 1.252 322 Y CA -1.184 57.051 58.100 0.225 0.000 1.072 322 Y CB 0.265 38.951 38.460 0.376 0.000 1.343 322 Y HN 0.080 nan 8.280 nan 0.000 0.450 323 G N 0.304 109.440 108.800 0.560 0.000 2.645 323 G HA2 -0.319 3.643 3.960 0.003 0.000 0.246 323 G HA3 -0.319 3.643 3.960 0.003 0.000 0.246 323 G C -1.030 174.040 174.900 0.284 0.000 1.322 323 G CA 0.026 45.381 45.100 0.426 0.000 0.898 323 G HN 1.392 nan 8.290 nan 0.000 0.573 324 Y N 1.472 121.846 120.300 0.124 0.000 2.497 324 Y HA 0.524 5.076 4.550 0.003 0.000 0.334 324 Y C 0.876 176.796 175.900 0.033 0.000 1.199 324 Y CA 0.880 59.019 58.100 0.064 0.000 1.425 324 Y CB 0.552 39.027 38.460 0.025 0.000 1.291 324 Y HN 0.782 nan 8.280 nan 0.000 0.562 325 R N 4.667 124.799 120.500 -0.613 0.000 2.574 325 R HA 0.687 5.029 4.340 0.003 0.000 0.288 325 R C -1.209 174.658 176.300 -0.722 0.000 1.004 325 R CA -0.556 55.243 56.100 -0.501 0.000 0.895 325 R CB 1.130 31.290 30.300 -0.232 0.000 1.191 325 R HN 0.888 nan 8.270 nan 0.000 0.444 326 A N 3.217 125.775 122.820 -0.436 0.000 2.547 326 A HA 0.070 4.391 4.320 0.003 0.000 0.233 326 A C 0.371 177.963 177.584 0.014 0.000 1.067 326 A CA 0.212 52.154 52.037 -0.158 0.000 0.763 326 A CB 0.382 19.427 19.000 0.075 0.000 1.007 326 A HN 0.987 nan 8.150 nan 0.000 0.506 327 K N 0.176 120.589 120.400 0.021 0.000 2.137 327 K HA -0.009 4.313 4.320 0.003 0.000 0.202 327 K C 0.051 176.619 176.600 -0.052 0.000 1.052 327 K CA 1.023 57.313 56.287 0.004 0.000 0.961 327 K CB 0.107 32.602 32.500 -0.009 0.000 0.741 327 K HN 0.803 nan 8.250 nan 0.000 0.452 328 E N 0.260 120.466 120.200 0.009 0.000 2.145 328 E HA 0.235 4.587 4.350 0.003 0.000 0.270 328 E C -1.480 175.155 176.600 0.058 0.000 0.906 328 E CA -0.665 55.691 56.400 -0.074 0.000 0.761 328 E CB 1.293 30.985 29.700 -0.015 0.000 1.116 328 E HN 0.068 nan 8.360 nan 0.000 0.408 329 Y N -0.514 119.781 120.300 -0.009 0.000 2.521 329 Y HA 0.346 4.898 4.550 0.003 0.000 0.328 329 Y C -0.188 175.714 175.900 0.003 0.000 1.151 329 Y CA -1.049 57.051 58.100 0.000 0.000 1.054 329 Y CB 0.875 39.322 38.460 -0.021 0.000 1.338 329 Y HN 0.198 nan 8.280 nan 0.000 0.453 330 K N 0.843 121.358 120.400 0.192 0.000 2.352 330 K HA 0.151 4.473 4.320 0.003 0.000 0.194 330 K C -0.788 175.903 176.600 0.152 0.000 1.038 330 K CA 0.771 57.128 56.287 0.117 0.000 1.023 330 K CB 0.243 32.789 32.500 0.077 0.000 0.840 330 K HN 0.822 nan 8.250 nan 0.000 0.519 331 D N -1.033 119.490 120.400 0.205 0.000 2.615 331 D HA 0.012 4.654 4.640 0.003 0.000 0.267 331 D C 0.441 176.790 176.300 0.083 0.000 1.236 331 D CA -0.801 53.287 54.000 0.147 0.000 0.839 331 D CB 0.346 41.224 40.800 0.130 0.000 1.380 331 D HN -0.145 nan 8.370 nan 0.000 0.433 332 I N -0.088 120.483 120.570 0.001 0.000 2.335 332 I HA -0.087 4.085 4.170 0.003 0.000 0.251 332 I C 1.789 177.843 176.117 -0.105 0.000 1.129 332 I CA 1.072 62.259 61.300 -0.188 0.000 1.402 332 I CB -0.277 37.616 38.000 -0.178 0.000 1.069 332 I HN 0.458 nan 8.210 nan 0.000 0.424 333 F N 1.402 121.356 119.950 0.006 0.000 2.075 333 F HA -0.232 4.297 4.527 0.003 0.000 0.297 333 F C 2.420 178.272 175.800 0.088 0.000 1.113 333 F CA 2.091 60.159 58.000 0.114 0.000 1.218 333 F CB -0.346 38.709 39.000 0.092 0.000 0.984 333 F HN 0.085 nan 8.300 nan 0.000 0.472 334 E N -0.020 120.329 120.200 0.248 0.000 2.077 334 E HA -0.287 4.065 4.350 0.003 0.000 0.193 334 E C 2.292 178.883 176.600 -0.015 0.000 0.989 334 E CA 1.463 57.950 56.400 0.145 0.000 0.800 334 E CB -0.309 29.523 29.700 0.221 0.000 0.746 334 E HN 0.519 nan 8.360 nan 0.000 0.452 335 M N -0.012 119.474 119.600 -0.190 0.000 2.082 335 M HA -0.253 4.229 4.480 0.003 0.000 0.258 335 M C 1.805 177.928 176.300 -0.295 0.000 1.069 335 M CA 1.676 56.665 55.300 -0.518 0.000 1.102 335 M CB -0.171 31.816 32.600 -1.022 0.000 1.336 335 M HN 0.095 nan 8.290 nan 0.000 0.404 336 Y N 0.305 120.447 120.300 -0.264 0.000 2.070 336 Y HA -0.165 4.387 4.550 0.003 0.000 0.280 336 Y C 2.768 178.534 175.900 -0.223 0.000 1.148 336 Y CA 1.722 59.674 58.100 -0.246 0.000 1.125 336 Y CB -1.331 36.952 38.460 -0.295 0.000 0.975 336 Y HN 0.390 nan 8.280 nan 0.000 0.492 337 A N -0.339 122.402 122.820 -0.131 0.000 2.015 337 A HA -0.142 4.180 4.320 0.003 0.000 0.219 337 A C 2.298 179.872 177.584 -0.017 0.000 1.163 337 A CA 1.450 53.395 52.037 -0.153 0.000 0.646 337 A CB -0.423 18.389 19.000 -0.313 0.000 0.806 337 A HN 0.420 nan 8.150 nan 0.000 0.448 338 R N -1.255 119.252 120.500 0.012 0.000 2.080 338 R HA -0.017 4.325 4.340 0.003 0.000 0.222 338 R C 2.226 178.590 176.300 0.106 0.000 1.107 338 R CA 1.459 57.603 56.100 0.072 0.000 0.980 338 R CB -0.634 29.725 30.300 0.099 0.000 0.879 338 R HN 0.470 nan 8.270 nan 0.000 0.439 339 T N 1.011 115.610 114.554 0.074 0.000 2.699 339 T HA -0.196 4.156 4.350 0.003 0.000 0.268 339 T C 1.802 176.567 174.700 0.107 0.000 1.036 339 T CA 1.544 63.727 62.100 0.137 0.000 1.147 339 T CB -0.142 68.742 68.868 0.026 0.000 0.862 339 T HN 0.273 nan 8.240 nan 0.000 0.446 340 R N 0.581 121.097 120.500 0.027 0.000 2.062 340 R HA 0.023 4.365 4.340 0.003 0.000 0.226 340 R C 2.536 178.881 176.300 0.074 0.000 1.125 340 R CA 1.153 57.231 56.100 -0.036 0.000 0.966 340 R CB -0.280 30.090 30.300 0.118 0.000 0.861 340 R HN 0.392 nan 8.270 nan 0.000 0.433 341 D N 0.919 121.381 120.400 0.103 0.000 2.178 341 D HA -0.191 4.451 4.640 0.003 0.000 0.201 341 D C 1.144 177.493 176.300 0.082 0.000 0.980 341 D CA 1.226 55.294 54.000 0.112 0.000 0.842 341 D CB 0.286 41.141 40.800 0.091 0.000 0.948 341 D HN 0.319 nan 8.370 nan 0.000 0.472 342 E N -0.744 119.494 120.200 0.064 0.000 2.230 342 E HA 0.024 4.376 4.350 0.003 0.000 0.192 342 E C 1.947 178.446 176.600 -0.170 0.000 0.987 342 E CA 0.552 56.962 56.400 0.017 0.000 0.841 342 E CB 0.180 29.967 29.700 0.145 0.000 0.783 342 E HN 0.267 nan 8.360 nan 0.000 0.481 343 G N 0.310 108.969 108.800 -0.234 0.000 2.662 343 G HA2 -0.020 3.942 3.960 0.003 0.000 0.212 343 G HA3 -0.020 3.942 3.960 0.003 0.000 0.212 343 G C 0.199 174.940 174.900 -0.266 0.000 1.141 343 G CA -0.211 44.624 45.100 -0.443 0.000 0.797 343 G HN -0.029 nan 8.290 nan 0.000 0.531 344 F N 1.542 121.480 119.950 -0.020 0.000 2.404 344 F HA 0.606 5.135 4.527 0.004 0.000 0.345 344 F C 1.140 176.927 175.800 -0.022 0.000 1.110 344 F CA -1.498 56.507 58.000 0.009 0.000 1.130 344 F CB 1.102 40.122 39.000 0.034 0.000 1.129 344 F HN 0.058 nan 8.300 nan 0.000 0.500 345 G N 3.156 112.071 108.800 0.191 0.000 2.683 345 G HA2 0.293 4.255 3.960 0.003 0.000 0.260 345 G HA3 0.293 4.255 3.960 0.003 0.000 0.260 345 G C -1.976 172.956 174.900 0.054 0.000 1.238 345 G CA -0.923 44.228 45.100 0.084 0.000 0.934 345 G HN 0.437 nan 8.290 nan 0.000 0.534 346 P HA 0.024 nan 4.420 nan 0.000 0.221 346 P C 1.348 178.589 177.300 -0.098 0.000 1.155 346 P CA 0.694 63.800 63.100 0.010 0.000 0.812 346 P CB 0.384 32.128 31.700 0.073 0.000 0.801 347 E N 0.352 120.387 120.200 -0.275 0.000 2.072 347 E HA -0.105 4.247 4.350 0.003 0.000 0.191 347 E C 1.900 178.355 176.600 -0.241 0.000 0.985 347 E CA 1.014 57.161 56.400 -0.422 0.000 0.801 347 E CB -1.308 27.786 29.700 -1.010 0.000 0.750 347 E HN -0.106 nan 8.360 nan 0.000 0.452 348 V N 1.094 120.878 119.914 -0.216 0.000 2.287 348 V HA -0.283 3.839 4.120 0.003 0.000 0.248 348 V C 2.286 178.230 176.094 -0.250 0.000 1.053 348 V CA 2.262 64.420 62.300 -0.237 0.000 1.027 348 V CB -0.484 31.226 31.823 -0.190 0.000 0.646 348 V HN 0.255 nan 8.190 nan 0.000 0.447 349 K N -0.369 119.941 120.400 -0.150 0.000 2.103 349 K HA -0.175 4.147 4.320 0.003 0.000 0.207 349 K C 2.415 178.964 176.600 -0.084 0.000 1.048 349 K CA 1.419 57.646 56.287 -0.100 0.000 0.930 349 K CB -0.258 32.242 32.500 -0.000 0.000 0.716 349 K HN 0.367 nan 8.250 nan 0.000 0.444 350 R N 0.507 120.965 120.500 -0.070 0.000 2.091 350 R HA -0.100 4.242 4.340 0.003 0.000 0.238 350 R C 2.290 178.575 176.300 -0.025 0.000 1.136 350 R CA 1.451 57.529 56.100 -0.036 0.000 0.959 350 R CB -0.083 30.208 30.300 -0.014 0.000 0.856 350 R HN 0.165 nan 8.270 nan 0.000 0.437 351 R N -0.101 120.370 120.500 -0.047 0.000 2.153 351 R HA 0.051 4.393 4.340 0.003 0.000 0.218 351 R C 2.226 178.495 176.300 -0.053 0.000 1.072 351 R CA 0.680 56.768 56.100 -0.020 0.000 0.990 351 R CB -0.081 30.214 30.300 -0.007 0.000 0.889 351 R HN 0.214 nan 8.270 nan 0.000 0.452 352 I N 0.685 121.183 120.570 -0.121 0.000 2.179 352 I HA -0.309 3.863 4.170 0.003 0.000 0.242 352 I C 2.396 178.475 176.117 -0.062 0.000 1.088 352 I CA 1.293 62.516 61.300 -0.128 0.000 1.357 352 I CB -0.137 37.738 38.000 -0.209 0.000 1.051 352 I HN 0.157 nan 8.210 nan 0.000 0.409 353 M N -0.336 119.235 119.600 -0.047 0.000 2.067 353 M HA -0.226 4.256 4.480 0.003 0.000 0.260 353 M C 2.524 178.826 176.300 0.003 0.000 1.069 353 M CA 1.766 57.051 55.300 -0.024 0.000 1.117 353 M CB -1.095 31.484 32.600 -0.034 0.000 1.334 353 M HN 0.256 nan 8.290 nan 0.000 0.407 354 L N 0.821 122.048 121.223 0.007 0.000 2.013 354 L HA -0.102 4.240 4.340 0.003 0.000 0.212 354 L C 2.447 179.375 176.870 0.098 0.000 1.073 354 L CA 2.303 57.175 54.840 0.054 0.000 0.753 354 L CB -1.300 40.796 42.059 0.061 0.000 0.890 354 L HN 0.317 nan 8.230 nan 0.000 0.432 355 G N -1.873 106.956 108.800 0.048 0.000 2.459 355 G HA2 -0.372 3.590 3.960 0.003 0.000 0.217 355 G HA3 -0.372 3.590 3.960 0.003 0.000 0.217 355 G C 1.524 176.431 174.900 0.013 0.000 1.183 355 G CA 1.504 46.620 45.100 0.027 0.000 0.776 355 G HN 0.519 nan 8.290 nan 0.000 0.552 356 T N -1.986 112.572 114.554 0.007 0.000 3.007 356 T HA -0.007 4.345 4.350 0.003 0.000 0.270 356 T C 2.016 176.734 174.700 0.030 0.000 1.107 356 T CA 1.192 63.289 62.100 -0.004 0.000 1.118 356 T CB -0.278 68.585 68.868 -0.008 0.000 0.889 356 T HN 0.249 nan 8.240 nan 0.000 0.506 357 F N 2.077 121.961 119.950 -0.110 0.000 2.098 357 F HA 0.286 4.815 4.527 0.002 0.000 0.294 357 F C 2.591 178.287 175.800 -0.173 0.000 1.107 357 F CA 0.932 58.822 58.000 -0.184 0.000 1.234 357 F CB -0.570 38.261 39.000 -0.283 0.000 1.002 357 F HN 0.233 nan 8.300 nan 0.000 0.472 358 A N 0.316 123.006 122.820 -0.217 0.000 2.070 358 A HA -0.065 4.257 4.320 0.003 0.000 0.220 358 A C 1.992 179.545 177.584 -0.051 0.000 1.159 358 A CA 1.534 53.436 52.037 -0.225 0.000 0.656 358 A CB -0.954 18.102 19.000 0.092 0.000 0.800 358 A HN 0.549 nan 8.150 nan 0.000 0.453 359 L N 0.021 121.220 121.223 -0.040 0.000 2.590 359 L HA 0.073 4.415 4.340 0.003 0.000 0.227 359 L C 1.251 178.120 176.870 -0.002 0.000 1.099 359 L CA 0.294 55.159 54.840 0.041 0.000 0.872 359 L CB -0.019 41.997 42.059 -0.072 0.000 1.088 359 L HN 0.426 nan 8.230 nan 0.000 0.479 360 S N 1.226 116.891 115.700 -0.058 0.000 2.552 360 S HA 0.349 4.820 4.470 0.003 0.000 0.289 360 S C 0.473 175.086 174.600 0.022 0.000 1.304 360 S CA -0.551 57.635 58.200 -0.023 0.000 1.063 360 S CB 0.989 64.188 63.200 -0.001 0.000 0.848 360 S HN 0.188 nan 8.310 nan 0.000 0.499 361 A N 2.857 125.674 122.820 -0.006 0.000 2.498 361 A HA 0.549 4.871 4.320 0.003 0.000 0.239 361 A C 1.557 179.114 177.584 -0.045 0.000 1.068 361 A CA 0.115 52.140 52.037 -0.020 0.000 0.766 361 A CB -1.108 17.863 19.000 -0.047 0.000 1.003 361 A HN 2.433 nan 8.150 nan 0.000 0.497 362 G N 0.370 109.108 108.800 -0.103 0.000 2.279 362 G HA2 -0.293 3.669 3.960 0.003 0.000 0.223 362 G HA3 -0.293 3.669 3.960 0.003 0.000 0.223 362 G C 0.517 175.070 174.900 -0.579 0.000 1.015 362 G CA 0.935 45.838 45.100 -0.330 0.000 0.621 362 G HN 0.919 nan 8.290 nan 0.000 0.506 363 Y N -1.381 118.860 120.300 -0.099 0.000 2.432 363 Y HA 0.353 4.904 4.550 0.002 0.000 0.252 363 Y C 2.012 177.895 175.900 -0.029 0.000 1.097 363 Y CA 0.227 58.229 58.100 -0.164 0.000 1.250 363 Y CB -0.272 37.758 38.460 -0.717 0.000 1.245 363 Y HN 0.295 nan 8.280 nan 0.000 0.522 364 Y N 1.662 121.965 120.300 0.006 0.000 2.151 364 Y HA -0.295 4.257 4.550 0.004 0.000 0.284 364 Y C 1.727 177.688 175.900 0.101 0.000 1.166 364 Y CA 2.057 60.185 58.100 0.048 0.000 1.163 364 Y CB -0.112 38.350 38.460 0.003 0.000 0.974 364 Y HN 0.021 nan 8.280 nan 0.000 0.511 365 D N 0.059 120.464 120.400 0.010 0.000 2.117 365 D HA -0.147 4.495 4.640 0.003 0.000 0.197 365 D C 2.169 178.417 176.300 -0.086 0.000 0.987 365 D CA 1.572 55.526 54.000 -0.077 0.000 0.829 365 D CB -0.426 40.384 40.800 0.017 0.000 0.961 365 D HN 0.496 nan 8.370 nan 0.000 0.460 366 A N -1.260 121.572 122.820 0.021 0.000 2.072 366 A HA -0.029 4.293 4.320 0.003 0.000 0.216 366 A C 1.350 178.875 177.584 -0.099 0.000 1.156 366 A CA 0.759 52.799 52.037 0.005 0.000 0.701 366 A CB -0.191 18.883 19.000 0.122 0.000 0.816 366 A HN 0.174 nan 8.150 nan 0.000 0.458 367 Y N -3.046 117.211 120.300 -0.073 0.000 2.581 367 Y HA 0.176 4.728 4.550 0.004 0.000 0.221 367 Y C 2.133 177.964 175.900 -0.114 0.000 1.013 367 Y CA 0.769 58.840 58.100 -0.049 0.000 1.293 367 Y CB -1.089 37.368 38.460 -0.005 0.000 1.082 367 Y HN 0.214 nan 8.280 nan 0.000 0.482 368 Y N 0.455 120.712 120.300 -0.073 0.000 2.097 368 Y HA -0.277 4.275 4.550 0.003 0.000 0.282 368 Y C 2.366 178.063 175.900 -0.338 0.000 1.152 368 Y CA 1.776 59.761 58.100 -0.193 0.000 1.136 368 Y CB -0.652 37.730 38.460 -0.131 0.000 0.975 368 Y HN 0.219 nan 8.280 nan 0.000 0.498 369 L N 0.878 121.773 121.223 -0.548 0.000 2.017 369 L HA -0.150 4.191 4.340 0.003 0.000 0.208 369 L C 2.396 179.070 176.870 -0.327 0.000 1.073 369 L CA 2.235 56.785 54.840 -0.483 0.000 0.745 369 L CB -1.052 40.692 42.059 -0.525 0.000 0.894 369 L HN 0.171 nan 8.230 nan 0.000 0.432 370 K N 0.042 120.279 120.400 -0.273 0.000 2.034 370 K HA -0.195 4.127 4.320 0.003 0.000 0.214 370 K C 2.003 178.458 176.600 -0.243 0.000 1.051 370 K CA 2.027 58.179 56.287 -0.225 0.000 0.931 370 K CB -0.790 31.587 32.500 -0.205 0.000 0.715 370 K HN 0.438 nan 8.250 nan 0.000 0.446 371 A N 0.296 122.957 122.820 -0.266 0.000 1.933 371 A HA -0.177 4.145 4.320 0.003 0.000 0.218 371 A C 2.071 179.475 177.584 -0.301 0.000 1.175 371 A CA 1.560 53.442 52.037 -0.258 0.000 0.628 371 A CB -0.481 18.371 19.000 -0.245 0.000 0.814 371 A HN 0.427 nan 8.150 nan 0.000 0.444 372 Q N -0.429 119.133 119.800 -0.396 0.000 2.297 372 Q HA -0.065 4.277 4.340 0.003 0.000 0.204 372 Q C 1.793 177.648 176.000 -0.242 0.000 0.962 372 Q CA 1.210 56.793 55.803 -0.366 0.000 0.879 372 Q CB -0.073 28.404 28.738 -0.434 0.000 0.947 372 Q HN 0.730 nan 8.270 nan 0.000 0.462 373 K N -0.339 119.926 120.400 -0.224 0.000 2.021 373 K HA -0.027 4.295 4.320 0.003 0.000 0.205 373 K C 2.101 178.583 176.600 -0.196 0.000 1.047 373 K CA 0.842 57.018 56.287 -0.184 0.000 0.943 373 K CB 0.027 32.425 32.500 -0.171 0.000 0.725 373 K HN -0.081 nan 8.250 nan 0.000 0.439 374 V N 1.865 121.649 119.914 -0.216 0.000 2.453 374 V HA -0.288 3.834 4.120 0.003 0.000 0.252 374 V C 2.319 178.308 176.094 -0.175 0.000 1.068 374 V CA 1.848 64.009 62.300 -0.232 0.000 1.070 374 V CB -0.597 31.095 31.823 -0.219 0.000 0.664 374 V HN 0.318 nan 8.190 nan 0.000 0.461 375 R N 0.179 120.587 120.500 -0.153 0.000 2.115 375 R HA -0.170 4.172 4.340 0.003 0.000 0.230 375 R C 2.479 178.723 176.300 -0.093 0.000 1.111 375 R CA 1.684 57.716 56.100 -0.114 0.000 0.976 375 R CB -0.201 30.007 30.300 -0.154 0.000 0.870 375 R HN 0.489 nan 8.270 nan 0.000 0.445 376 R N 0.294 120.725 120.500 -0.115 0.000 2.093 376 R HA -0.009 4.333 4.340 0.003 0.000 0.224 376 R C 2.210 178.457 176.300 -0.089 0.000 1.101 376 R CA 0.867 56.916 56.100 -0.085 0.000 0.979 376 R CB -0.164 30.082 30.300 -0.090 0.000 0.877 376 R HN 0.238 nan 8.270 nan 0.000 0.441 377 L N 0.539 121.655 121.223 -0.179 0.000 2.012 377 L HA -0.232 4.110 4.340 0.003 0.000 0.210 377 L C 2.401 179.193 176.870 -0.130 0.000 1.073 377 L CA 1.497 56.158 54.840 -0.298 0.000 0.748 377 L CB -0.366 41.275 42.059 -0.696 0.000 0.891 377 L HN 0.286 nan 8.230 nan 0.000 0.431 378 I N -0.798 119.749 120.570 -0.038 0.000 2.252 378 I HA -0.248 3.924 4.170 0.003 0.000 0.245 378 I C 2.475 178.750 176.117 0.264 0.000 1.102 378 I CA 1.424 62.814 61.300 0.151 0.000 1.385 378 I CB -0.451 37.649 38.000 0.168 0.000 1.064 378 I HN 0.285 nan 8.210 nan 0.000 0.414 379 T N 0.721 115.363 114.554 0.147 0.000 2.720 379 T HA -0.155 4.197 4.350 0.003 0.000 0.268 379 T C 1.681 176.501 174.700 0.199 0.000 1.037 379 T CA 1.496 63.692 62.100 0.160 0.000 1.144 379 T CB -0.349 68.562 68.868 0.071 0.000 0.864 379 T HN 0.279 nan 8.240 nan 0.000 0.444 380 N N 1.251 120.021 118.700 0.117 0.000 2.142 380 N HA -0.078 4.663 4.740 0.003 0.000 0.186 380 N C 1.556 177.109 175.510 0.072 0.000 1.023 380 N CA 1.003 54.106 53.050 0.088 0.000 0.852 380 N CB -0.599 37.913 38.487 0.041 0.000 0.998 380 N HN 0.333 nan 8.380 nan 0.000 0.424 381 D N 0.267 120.705 120.400 0.063 0.000 2.154 381 D HA -0.185 4.457 4.640 0.003 0.000 0.190 381 D C 1.826 178.003 176.300 -0.204 0.000 1.003 381 D CA 1.112 55.061 54.000 -0.084 0.000 0.849 381 D CB -0.588 40.113 40.800 -0.165 0.000 0.942 381 D HN 0.258 nan 8.370 nan 0.000 0.446 382 F N 0.360 120.217 119.950 -0.155 0.000 2.113 382 F HA -0.043 4.486 4.527 0.004 0.000 0.297 382 F C 2.496 178.158 175.800 -0.230 0.000 1.103 382 F CA 0.591 58.402 58.000 -0.316 0.000 1.248 382 F CB -0.478 38.374 39.000 -0.247 0.000 0.999 382 F HN -0.078 nan 8.300 nan 0.000 0.475 383 L N -0.018 121.318 121.223 0.188 0.000 2.079 383 L HA -0.268 4.074 4.340 0.003 0.000 0.210 383 L C 2.436 179.390 176.870 0.140 0.000 1.081 383 L CA 1.569 56.548 54.840 0.231 0.000 0.752 383 L CB -0.613 41.564 42.059 0.197 0.000 0.896 383 L HN 0.142 nan 8.230 nan 0.000 0.433 384 K N 0.283 120.707 120.400 0.039 0.000 2.031 384 K HA -0.109 4.213 4.320 0.003 0.000 0.205 384 K C 2.216 178.792 176.600 -0.040 0.000 1.049 384 K CA 1.094 57.382 56.287 0.002 0.000 0.939 384 K CB -0.109 32.375 32.500 -0.026 0.000 0.717 384 K HN 0.201 nan 8.250 nan 0.000 0.438 385 A N 0.546 123.272 122.820 -0.156 0.000 1.986 385 A HA -0.149 4.173 4.320 0.003 0.000 0.220 385 A C 1.703 179.221 177.584 -0.111 0.000 1.171 385 A CA 1.294 53.195 52.037 -0.227 0.000 0.640 385 A CB -0.748 17.980 19.000 -0.453 0.000 0.811 385 A HN 0.387 nan 8.150 nan 0.000 0.451 386 F N 0.330 120.285 119.950 0.007 0.000 2.771 386 F HA 0.051 4.581 4.527 0.004 0.000 0.299 386 F C 2.070 177.887 175.800 0.028 0.000 1.177 386 F CA 0.571 58.589 58.000 0.030 0.000 1.450 386 F CB -0.362 38.667 39.000 0.049 0.000 1.114 386 F HN 0.392 nan 8.300 nan 0.000 0.587 387 E N -0.238 120.066 120.200 0.173 0.000 2.158 387 E HA -0.132 4.220 4.350 0.003 0.000 0.191 387 E C 1.652 178.303 176.600 0.085 0.000 0.982 387 E CA 0.930 57.397 56.400 0.111 0.000 0.823 387 E CB 0.026 29.767 29.700 0.069 0.000 0.766 387 E HN 0.506 nan 8.360 nan 0.000 0.468 388 E N -0.297 119.945 120.200 0.070 0.000 2.307 388 E HA 0.083 4.435 4.350 0.003 0.000 0.195 388 E C -0.009 176.635 176.600 0.074 0.000 0.975 388 E CA 0.071 56.501 56.400 0.049 0.000 0.878 388 E CB 1.225 30.933 29.700 0.012 0.000 0.845 388 E HN -0.101 nan 8.360 nan 0.000 0.488 389 V N 0.771 120.758 119.914 0.123 0.000 3.040 389 V HA 0.089 4.211 4.120 0.003 0.000 0.312 389 V C -0.353 175.899 176.094 0.264 0.000 1.115 389 V CA -0.622 61.772 62.300 0.156 0.000 0.998 389 V CB 2.263 34.154 31.823 0.113 0.000 1.042 389 V HN 0.016 nan 8.190 nan 0.000 0.433 390 D N 0.484 121.022 120.400 0.230 0.000 2.380 390 D HA 0.140 4.782 4.640 0.003 0.000 0.212 390 D C 0.126 176.564 176.300 0.230 0.000 1.021 390 D CA 1.153 55.268 54.000 0.190 0.000 0.884 390 D CB 1.484 42.358 40.800 0.123 0.000 1.001 390 D HN 0.433 nan 8.370 nan 0.000 0.506 391 V N -1.560 118.547 119.914 0.322 0.000 3.159 391 V HA 0.571 4.693 4.120 0.003 0.000 0.308 391 V C -0.941 175.358 176.094 0.341 0.000 1.190 391 V CA -1.079 61.438 62.300 0.361 0.000 1.037 391 V CB 2.804 34.764 31.823 0.228 0.000 1.060 391 V HN -0.173 nan 8.190 nan 0.000 0.437 392 I N 1.915 122.676 120.570 0.319 0.000 2.465 392 I HA 0.828 4.999 4.170 0.003 0.000 0.291 392 I C 0.172 176.410 176.117 0.202 0.000 1.014 392 I CA -0.691 60.721 61.300 0.186 0.000 1.093 392 I CB 1.900 39.962 38.000 0.102 0.000 1.267 392 I HN 1.052 nan 8.210 nan 0.000 0.431 393 A N 4.708 127.659 122.820 0.218 0.000 2.355 393 A HA 0.936 5.257 4.320 0.003 0.000 0.324 393 A C -0.458 177.277 177.584 0.252 0.000 1.117 393 A CA -0.357 51.854 52.037 0.290 0.000 0.785 393 A CB 1.706 20.959 19.000 0.421 0.000 1.254 393 A HN 0.749 nan 8.150 nan 0.000 0.453 394 S N 0.545 116.207 115.700 -0.064 0.000 2.636 394 S HA 0.789 5.261 4.470 0.003 0.000 0.268 394 S C -3.417 170.588 174.600 -0.993 0.000 1.159 394 S CA -1.260 56.514 58.200 -0.709 0.000 0.815 394 S CB 0.986 63.971 63.200 -0.359 0.000 1.130 394 S HN 0.363 nan 8.310 nan 0.000 0.471 395 P HA 0.251 nan 4.420 nan 0.000 0.268 395 P C 0.550 177.609 177.300 -0.402 0.000 1.208 395 P CA -0.036 62.693 63.100 -0.620 0.000 0.777 395 P CB 0.182 31.614 31.700 -0.446 0.000 0.875 396 T N -0.659 113.725 114.554 -0.284 0.000 2.942 396 T HA 0.021 4.373 4.350 0.003 0.000 0.265 396 T C 0.467 175.054 174.700 -0.188 0.000 1.062 396 T CA 1.327 63.296 62.100 -0.219 0.000 1.139 396 T CB -0.207 68.550 68.868 -0.185 0.000 0.883 396 T HN 0.482 nan 8.240 nan 0.000 0.468 397 T N 1.550 116.017 114.554 -0.146 0.000 2.933 397 T HA 0.329 4.681 4.350 0.003 0.000 0.305 397 T C -2.174 172.499 174.700 -0.044 0.000 1.092 397 T CA -1.283 60.779 62.100 -0.063 0.000 1.008 397 T CB 2.602 71.522 68.868 0.088 0.000 1.102 397 T HN -0.186 nan 8.240 nan 0.000 0.469 398 P HA 0.012 nan 4.420 nan 0.000 0.223 398 P C 0.603 177.914 177.300 0.018 0.000 1.151 398 P CA 0.803 63.889 63.100 -0.023 0.000 0.787 398 P CB 0.077 31.757 31.700 -0.034 0.000 0.788 399 T N -3.501 111.104 114.554 0.085 0.000 2.887 399 T HA 0.538 4.890 4.350 0.003 0.000 0.292 399 T C -0.122 174.643 174.700 0.108 0.000 1.087 399 T CA -1.003 61.151 62.100 0.090 0.000 1.009 399 T CB 1.023 69.953 68.868 0.103 0.000 1.203 399 T HN -0.189 nan 8.240 nan 0.000 0.518 400 L N 1.446 122.666 121.223 -0.004 0.000 2.452 400 L HA 0.355 4.696 4.340 0.003 0.000 0.267 400 L C -2.065 174.569 176.870 -0.394 0.000 1.188 400 L CA -2.128 52.620 54.840 -0.154 0.000 0.821 400 L CB 0.020 42.002 42.059 -0.128 0.000 1.102 400 L HN 0.506 nan 8.230 nan 0.000 0.470 401 P HA -0.148 nan 4.420 nan 0.000 0.257 401 P C -0.806 176.093 177.300 -0.668 0.000 1.153 401 P CA 0.668 62.831 63.100 -1.560 0.000 0.762 401 P CB -0.041 31.038 31.700 -1.035 0.000 0.743 402 F N 1.724 121.403 119.950 -0.453 0.000 2.364 402 F HA 0.575 5.104 4.527 0.004 0.000 0.316 402 F C 0.666 176.357 175.800 -0.181 0.000 1.133 402 F CA -1.225 56.653 58.000 -0.204 0.000 1.051 402 F CB 0.615 39.560 39.000 -0.091 0.000 1.342 402 F HN -0.026 nan 8.300 nan 0.000 0.507 403 K N 0.402 120.882 120.400 0.133 0.000 2.118 403 K HA 0.301 4.623 4.320 0.003 0.000 0.264 403 K C -1.024 175.614 176.600 0.064 0.000 1.000 403 K CA -0.644 55.681 56.287 0.062 0.000 0.929 403 K CB 0.743 33.312 32.500 0.116 0.000 1.021 403 K HN 0.422 nan 8.250 nan 0.000 0.463 404 F N 0.563 120.543 119.950 0.050 0.000 2.629 404 F HA -0.060 4.469 4.527 0.004 0.000 0.369 404 F C 1.781 177.613 175.800 0.053 0.000 1.125 404 F CA 1.908 59.935 58.000 0.044 0.000 1.330 404 F CB -0.003 39.003 39.000 0.011 0.000 1.071 404 F HN 0.936 nan 8.300 nan 0.000 0.595 405 G N 1.615 110.531 108.800 0.193 0.000 2.212 405 G HA2 -0.375 3.587 3.960 0.003 0.000 0.266 405 G HA3 -0.375 3.587 3.960 0.003 0.000 0.266 405 G C 1.101 176.043 174.900 0.070 0.000 0.978 405 G CA 0.556 45.720 45.100 0.106 0.000 0.632 405 G HN 0.684 nan 8.290 nan 0.000 0.537 406 E N -0.120 120.139 120.200 0.099 0.000 2.216 406 E HA 0.052 4.404 4.350 0.003 0.000 0.192 406 E C 1.992 178.567 176.600 -0.042 0.000 0.988 406 E CA 0.453 56.882 56.400 0.048 0.000 0.834 406 E CB 0.010 29.771 29.700 0.101 0.000 0.772 406 E HN 0.568 nan 8.360 nan 0.000 0.479 407 R N -0.108 120.366 120.500 -0.044 0.000 2.659 407 R HA 0.240 4.582 4.340 0.003 0.000 0.418 407 R C 1.009 177.271 176.300 -0.063 0.000 1.076 407 R CA -0.077 55.946 56.100 -0.128 0.000 1.093 407 R CB 0.641 30.769 30.300 -0.287 0.000 1.400 407 R HN 0.114 nan 8.270 nan 0.000 0.583 408 L N -0.397 120.805 121.223 -0.035 0.000 2.556 408 L HA 0.164 4.506 4.340 0.003 0.000 0.226 408 L C 2.119 178.982 176.870 -0.011 0.000 1.089 408 L CA 0.380 55.208 54.840 -0.020 0.000 0.864 408 L CB 0.094 42.126 42.059 -0.046 0.000 1.067 408 L HN 0.256 nan 8.230 nan 0.000 0.477 409 E N 1.177 121.359 120.200 -0.030 0.000 2.000 409 E HA -0.194 4.157 4.350 0.003 0.000 0.199 409 E C 0.762 177.334 176.600 -0.046 0.000 1.011 409 E CA 1.028 57.410 56.400 -0.031 0.000 0.836 409 E CB 0.225 29.904 29.700 -0.035 0.000 0.778 409 E HN 0.182 nan 8.360 nan 0.000 0.462 410 N N 0.081 118.733 118.700 -0.079 0.000 2.422 410 N HA 0.103 4.845 4.740 0.003 0.000 0.266 410 N C -2.212 173.187 175.510 -0.185 0.000 1.007 410 N CA -1.970 51.013 53.050 -0.111 0.000 0.941 410 N CB 1.476 39.897 38.487 -0.110 0.000 1.115 410 N HN -0.138 nan 8.380 nan 0.000 0.492 411 P HA -0.095 nan 4.420 nan 0.000 0.217 411 P C 1.268 178.052 177.300 -0.860 0.000 1.148 411 P CA 1.116 63.973 63.100 -0.404 0.000 0.828 411 P CB 0.292 31.806 31.700 -0.310 0.000 0.783 412 I N -0.407 119.796 120.570 -0.612 0.000 2.264 412 I HA -0.243 3.929 4.170 0.003 0.000 0.248 412 I C 2.162 178.036 176.117 -0.404 0.000 1.111 412 I CA 1.539 62.519 61.300 -0.533 0.000 1.382 412 I CB -0.665 37.217 38.000 -0.198 0.000 1.060 412 I HN -0.008 nan 8.210 nan 0.000 0.418 413 E N 0.072 120.084 120.200 -0.313 0.000 2.204 413 E HA -0.265 4.087 4.350 0.003 0.000 0.195 413 E C 2.022 178.458 176.600 -0.274 0.000 0.990 413 E CA 1.165 57.416 56.400 -0.249 0.000 0.821 413 E CB -0.105 29.467 29.700 -0.214 0.000 0.750 413 E HN 0.334 nan 8.360 nan 0.000 0.477 414 M N -0.320 119.093 119.600 -0.313 0.000 2.132 414 M HA -0.140 4.342 4.480 0.003 0.000 0.263 414 M C 1.295 177.575 176.300 -0.034 0.000 1.065 414 M CA 1.520 56.713 55.300 -0.178 0.000 1.122 414 M CB -0.117 32.425 32.600 -0.097 0.000 1.365 414 M HN 0.059 nan 8.290 nan 0.000 0.411 415 Y N 0.086 120.320 120.300 -0.110 0.000 2.181 415 Y HA -0.087 4.464 4.550 0.002 0.000 0.288 415 Y C 2.117 177.989 175.900 -0.046 0.000 1.146 415 Y CA 1.039 59.060 58.100 -0.131 0.000 1.164 415 Y CB -1.563 36.553 38.460 -0.573 0.000 0.982 415 Y HN 0.189 nan 8.280 nan 0.000 0.515 416 L N -0.367 120.878 121.223 0.036 0.000 2.447 416 L HA -0.200 4.142 4.340 0.003 0.000 0.225 416 L C 2.029 178.869 176.870 -0.051 0.000 1.148 416 L CA 1.041 55.861 54.840 -0.034 0.000 0.808 416 L CB -0.591 41.410 42.059 -0.098 0.000 0.928 416 L HN 0.140 nan 8.230 nan 0.000 0.448 417 S N -0.772 114.911 115.700 -0.028 0.000 2.447 417 S HA -0.117 4.355 4.470 0.003 0.000 0.233 417 S C 1.105 175.689 174.600 -0.027 0.000 1.006 417 S CA 0.946 59.139 58.200 -0.012 0.000 0.957 417 S CB -0.135 63.098 63.200 0.054 0.000 0.773 417 S HN 0.470 nan 8.310 nan 0.000 0.507 418 D N 1.521 121.917 120.400 -0.007 0.000 2.349 418 D HA 0.163 4.805 4.640 0.003 0.000 0.214 418 D C 1.752 177.995 176.300 -0.096 0.000 1.063 418 D CA 0.001 53.962 54.000 -0.065 0.000 0.847 418 D CB -0.283 40.480 40.800 -0.063 0.000 0.933 418 D HN 0.545 nan 8.370 nan 0.000 0.513 419 I N -1.987 118.539 120.570 -0.074 0.000 2.399 419 I HA -0.223 3.949 4.170 0.003 0.000 0.254 419 I C 1.460 177.550 176.117 -0.046 0.000 1.146 419 I CA 1.424 62.676 61.300 -0.081 0.000 1.412 419 I CB -0.274 37.613 38.000 -0.189 0.000 1.076 419 I HN -0.102 nan 8.210 nan 0.000 0.432 420 L N 0.687 121.838 121.223 -0.119 0.000 2.693 420 L HA 0.138 4.480 4.340 0.003 0.000 0.235 420 L C 2.062 178.847 176.870 -0.142 0.000 1.127 420 L CA 0.674 55.386 54.840 -0.214 0.000 0.914 420 L CB 0.109 41.960 42.059 -0.348 0.000 1.193 420 L HN 0.407 nan 8.230 nan 0.000 0.502 421 T N -4.553 109.926 114.554 -0.126 0.000 3.018 421 T HA -0.009 4.343 4.350 0.003 0.000 0.246 421 T C 1.690 176.302 174.700 -0.146 0.000 1.026 421 T CA 0.747 62.766 62.100 -0.135 0.000 1.081 421 T CB -0.379 68.394 68.868 -0.158 0.000 0.970 421 T HN 0.055 nan 8.240 nan 0.000 0.475 422 V N 0.433 120.230 119.914 -0.196 0.000 2.515 422 V HA 0.094 4.216 4.120 0.003 0.000 0.250 422 V C -0.520 175.518 176.094 -0.093 0.000 1.058 422 V CA 0.665 62.803 62.300 -0.271 0.000 1.064 422 V CB -2.195 29.352 31.823 -0.461 0.000 0.675 422 V HN 0.251 nan 8.190 nan 0.000 0.461 423 P HA -0.150 nan 4.420 nan 0.000 0.216 423 P C 1.891 179.087 177.300 -0.174 0.000 1.150 423 P CA 2.603 65.732 63.100 0.049 0.000 0.843 423 P CB -0.272 31.617 31.700 0.316 0.000 0.787 424 A N -0.751 121.963 122.820 -0.176 0.000 1.969 424 A HA -0.204 4.118 4.320 0.003 0.000 0.218 424 A C 2.014 179.480 177.584 -0.196 0.000 1.169 424 A CA 1.955 53.835 52.037 -0.261 0.000 0.635 424 A CB -1.567 17.334 19.000 -0.164 0.000 0.810 424 A HN 0.195 nan 8.150 nan 0.000 0.445 425 N N 0.056 118.685 118.700 -0.117 0.000 2.171 425 N HA -0.021 4.721 4.740 0.003 0.000 0.184 425 N C 1.553 177.006 175.510 -0.094 0.000 1.021 425 N CA 1.222 54.232 53.050 -0.067 0.000 0.854 425 N CB -0.343 38.150 38.487 0.009 0.000 0.994 425 N HN 0.430 nan 8.380 nan 0.000 0.426 426 L N 0.319 121.495 121.223 -0.078 0.000 2.013 426 L HA -0.169 4.173 4.340 0.003 0.000 0.212 426 L C 2.085 178.879 176.870 -0.127 0.000 1.073 426 L CA 1.307 56.093 54.840 -0.090 0.000 0.753 426 L CB -0.511 41.529 42.059 -0.033 0.000 0.890 426 L HN 0.251 nan 8.230 nan 0.000 0.432 427 A N -0.724 121.985 122.820 -0.186 0.000 2.238 427 A HA 0.278 4.600 4.320 0.003 0.000 0.208 427 A C 1.695 179.252 177.584 -0.045 0.000 1.177 427 A CA 0.669 52.605 52.037 -0.168 0.000 0.804 427 A CB -0.443 18.311 19.000 -0.410 0.000 0.823 427 A HN 0.563 nan 8.150 nan 0.000 0.482 428 G N -0.943 107.808 108.800 -0.081 0.000 2.179 428 G HA2 -0.233 3.729 3.960 0.003 0.000 0.257 428 G HA3 -0.233 3.729 3.960 0.003 0.000 0.257 428 G C 0.050 174.954 174.900 0.007 0.000 1.010 428 G CA 0.539 45.643 45.100 0.006 0.000 0.736 428 G HN 0.462 nan 8.290 nan 0.000 0.513 429 L N 1.214 122.334 121.223 -0.172 0.000 2.379 429 L HA 0.493 4.834 4.340 0.003 0.000 0.269 429 L C -1.443 175.318 176.870 -0.182 0.000 1.084 429 L CA -2.408 52.259 54.840 -0.288 0.000 0.802 429 L CB 1.127 42.965 42.059 -0.368 0.000 1.175 429 L HN -0.069 nan 8.230 nan 0.000 0.448 430 P HA 0.257 nan 4.420 nan 0.000 0.275 430 P C -1.341 175.897 177.300 -0.104 0.000 1.228 430 P CA -0.281 62.742 63.100 -0.128 0.000 0.786 430 P CB 1.327 32.951 31.700 -0.126 0.000 0.927 431 A N 3.221 125.983 122.820 -0.096 0.000 2.517 431 A HA 0.662 4.984 4.320 0.003 0.000 0.297 431 A C -1.312 176.217 177.584 -0.091 0.000 1.050 431 A CA -0.640 51.352 52.037 -0.074 0.000 0.694 431 A CB 1.094 20.050 19.000 -0.074 0.000 1.277 431 A HN 0.547 nan 8.150 nan 0.000 0.400 432 I N 1.179 121.706 120.570 -0.073 0.000 2.530 432 I HA 0.639 4.810 4.170 0.003 0.000 0.297 432 I C -0.100 175.962 176.117 -0.092 0.000 1.011 432 I CA -0.440 60.809 61.300 -0.086 0.000 1.107 432 I CB 2.101 40.067 38.000 -0.057 0.000 1.285 432 I HN 0.578 nan 8.210 nan 0.000 0.436 433 S N 7.594 123.228 115.700 -0.110 0.000 2.456 433 S HA 0.650 5.122 4.470 0.003 0.000 0.316 433 S C -0.657 173.877 174.600 -0.109 0.000 1.089 433 S CA -0.669 57.455 58.200 -0.126 0.000 1.101 433 S CB 0.448 63.573 63.200 -0.125 0.000 0.995 433 S HN 0.448 nan 8.310 nan 0.000 0.468 434 I N 2.170 122.646 120.570 -0.156 0.000 2.646 434 I HA 0.724 4.896 4.170 0.003 0.000 0.299 434 I C -2.956 173.045 176.117 -0.194 0.000 1.036 434 I CA -3.189 58.036 61.300 -0.125 0.000 1.074 434 I CB 2.172 40.172 38.000 -0.001 0.000 1.258 434 I HN 0.291 nan 8.210 nan 0.000 0.430 435 P HA 0.297 nan 4.420 nan 0.000 0.282 435 P C 0.354 177.799 177.300 0.241 0.000 1.262 435 P CA -0.212 62.846 63.100 -0.071 0.000 0.773 435 P CB 0.835 32.492 31.700 -0.072 0.000 0.879 436 I N 0.443 120.979 120.570 -0.057 0.000 4.139 436 I HA 0.655 4.827 4.170 0.003 0.000 0.320 436 I C 0.483 176.442 176.117 -0.263 0.000 1.290 436 I CA -0.141 61.102 61.300 -0.095 0.000 1.253 436 I CB 0.459 38.084 38.000 -0.624 0.000 1.122 436 I HN 0.199 nan 8.210 nan 0.000 0.421 437 A N -0.020 122.656 122.820 -0.241 0.000 2.540 437 A HA 0.634 4.956 4.320 0.003 0.000 0.291 437 A C -2.577 174.877 177.584 -0.217 0.000 1.083 437 A CA -0.458 51.499 52.037 -0.133 0.000 0.650 437 A CB 0.381 19.332 19.000 -0.080 0.000 1.292 437 A HN 0.267 nan 8.150 nan 0.000 0.435 438 W N 0.756 122.079 121.300 0.039 0.000 2.619 438 W HA 0.670 5.332 4.660 0.004 0.000 0.327 438 W C -0.396 176.105 176.519 -0.029 0.000 1.027 438 W CA -0.277 57.044 57.345 -0.040 0.000 1.233 438 W CB 2.128 31.549 29.460 -0.065 0.000 1.370 438 W HN 0.398 nan 8.180 nan 0.000 0.453 439 K N 3.246 123.702 120.400 0.094 0.000 2.545 439 K HA 0.185 4.507 4.320 0.003 0.000 0.252 439 K C -0.410 176.227 176.600 0.062 0.000 0.948 439 K CA -0.550 55.776 56.287 0.065 0.000 0.827 439 K CB 1.725 34.229 32.500 0.006 0.000 1.128 439 K HN 0.619 nan 8.250 nan 0.000 0.429 440 D N 1.971 122.419 120.400 0.080 0.000 2.870 440 D HA -0.194 4.448 4.640 0.003 0.000 0.228 440 D C 0.735 177.096 176.300 0.101 0.000 1.147 440 D CA 1.700 55.743 54.000 0.072 0.000 0.757 440 D CB -0.739 40.086 40.800 0.042 0.000 1.091 440 D HN 1.042 nan 8.370 nan 0.000 0.429 441 G N -1.075 107.820 108.800 0.158 0.000 2.175 441 G HA2 -0.299 3.663 3.960 0.003 0.000 0.244 441 G HA3 -0.299 3.663 3.960 0.003 0.000 0.244 441 G C 0.229 175.332 174.900 0.339 0.000 0.982 441 G CA 0.406 45.640 45.100 0.224 0.000 0.641 441 G HN 0.445 nan 8.290 nan 0.000 0.527 442 L N 0.984 122.322 121.223 0.192 0.000 2.346 442 L HA 0.528 4.870 4.340 0.003 0.000 0.276 442 L C -2.245 174.351 176.870 -0.457 0.000 1.006 442 L CA -2.536 52.281 54.840 -0.039 0.000 0.817 442 L CB 2.168 44.171 42.059 -0.094 0.000 1.272 442 L HN -0.166 nan 8.230 nan 0.000 0.421 443 P HA 0.129 nan 4.420 nan 0.000 0.269 443 P C -1.027 175.898 177.300 -0.624 0.000 1.215 443 P CA -0.193 62.098 63.100 -1.347 0.000 0.780 443 P CB 0.941 31.993 31.700 -1.080 0.000 0.898 444 V N 2.060 121.647 119.914 -0.545 0.000 2.577 444 V HA 0.614 4.736 4.120 0.003 0.000 0.303 444 V C 0.469 176.399 176.094 -0.274 0.000 1.042 444 V CA -0.498 61.627 62.300 -0.292 0.000 0.872 444 V CB 1.989 33.679 31.823 -0.222 0.000 0.998 444 V HN 0.709 nan 8.190 nan 0.000 0.423 445 G N 2.513 111.191 108.800 -0.204 0.000 2.348 445 G HA2 0.606 4.568 3.960 0.003 0.000 0.312 445 G HA3 0.606 4.568 3.960 0.003 0.000 0.312 445 G C 0.007 174.719 174.900 -0.313 0.000 1.126 445 G CA -0.254 44.704 45.100 -0.236 0.000 0.865 445 G HN 1.015 nan 8.290 nan 0.000 0.474 446 G N 0.345 108.863 108.800 -0.472 0.000 2.356 446 G HA2 0.516 4.478 3.960 0.003 0.000 0.322 446 G HA3 0.516 4.478 3.960 0.003 0.000 0.322 446 G C -0.434 174.239 174.900 -0.378 0.000 1.125 446 G CA -0.454 44.300 45.100 -0.577 0.000 0.885 446 G HN 0.670 nan 8.290 nan 0.000 0.467 447 Q N 1.526 121.183 119.800 -0.240 0.000 2.282 447 Q HA 0.607 4.949 4.340 0.003 0.000 0.260 447 Q C -1.070 174.925 176.000 -0.007 0.000 0.964 447 Q CA -0.654 55.071 55.803 -0.130 0.000 0.880 447 Q CB 1.278 29.932 28.738 -0.140 0.000 1.286 447 Q HN 0.474 nan 8.270 nan 0.000 0.445 448 L N 5.229 126.464 121.223 0.020 0.000 2.349 448 L HA 0.541 4.883 4.340 0.003 0.000 0.278 448 L C -0.622 176.297 176.870 0.082 0.000 0.996 448 L CA -0.712 54.183 54.840 0.091 0.000 0.825 448 L CB 1.576 43.699 42.059 0.107 0.000 1.243 448 L HN 0.597 nan 8.230 nan 0.000 0.412 449 I N 2.221 122.880 120.570 0.148 0.000 2.331 449 I HA 0.521 4.693 4.170 0.003 0.000 0.292 449 I C 0.776 177.052 176.117 0.264 0.000 0.998 449 I CA -0.224 61.176 61.300 0.168 0.000 1.267 449 I CB 1.603 39.733 38.000 0.217 0.000 1.386 449 I HN 0.668 nan 8.210 nan 0.000 0.476 450 G N 4.847 113.701 108.800 0.090 0.000 2.509 450 G HA2 0.496 4.458 3.960 0.003 0.000 0.328 450 G HA3 0.496 4.458 3.960 0.003 0.000 0.328 450 G C -0.654 173.994 174.900 -0.421 0.000 1.194 450 G CA -0.772 44.266 45.100 -0.103 0.000 0.967 450 G HN 0.509 nan 8.290 nan 0.000 0.488 451 K N -0.320 119.588 120.400 -0.820 0.000 2.219 451 K HA 0.143 4.465 4.320 0.003 0.000 0.258 451 K C -0.261 176.070 176.600 -0.448 0.000 1.008 451 K CA -0.147 55.633 56.287 -0.846 0.000 0.928 451 K CB 0.351 32.439 32.500 -0.687 0.000 0.983 451 K HN 0.581 nan 8.250 nan 0.000 0.484 452 H N 0.247 119.111 119.070 -0.342 0.000 3.125 452 H HA -0.133 4.425 4.556 0.003 0.000 0.310 452 H C -0.358 174.671 175.328 -0.499 0.000 0.980 452 H CA 1.292 56.957 56.048 -0.638 0.000 1.422 452 H CB -0.114 29.187 29.762 -0.769 0.000 1.432 452 H HN 0.681 nan 8.280 nan 0.000 0.577 453 W N 0.229 121.621 121.300 0.152 0.000 1.828 453 W HA -0.250 4.412 4.660 0.004 0.000 0.253 453 W C 0.354 176.952 176.519 0.132 0.000 1.019 453 W CA 0.459 57.892 57.345 0.146 0.000 0.447 453 W CB -1.067 28.470 29.460 0.128 0.000 2.033 453 W HN 0.517 nan 8.180 nan 0.000 1.268 454 D N 0.966 121.455 120.400 0.149 0.000 3.179 454 D HA 0.189 4.830 4.640 0.003 0.000 0.267 454 D C 1.252 177.584 176.300 0.053 0.000 1.348 454 D CA 0.281 54.342 54.000 0.101 0.000 0.897 454 D CB 0.060 40.849 40.800 -0.018 0.000 1.062 454 D HN 0.211 nan 8.370 nan 0.000 0.494 455 E N -1.245 119.004 120.200 0.082 0.000 2.204 455 E HA -0.085 4.267 4.350 0.003 0.000 0.194 455 E C 1.858 178.378 176.600 -0.133 0.000 0.989 455 E CA 0.812 57.138 56.400 -0.125 0.000 0.824 455 E CB 0.097 29.562 29.700 -0.391 0.000 0.756 455 E HN 0.194 nan 8.360 nan 0.000 0.477 456 T N 0.326 114.941 114.554 0.102 0.000 2.597 456 T HA -0.225 4.127 4.350 0.003 0.000 0.267 456 T C 1.898 176.663 174.700 0.108 0.000 1.053 456 T CA 2.084 64.294 62.100 0.182 0.000 1.165 456 T CB -0.611 68.438 68.868 0.302 0.000 0.863 456 T HN 0.263 nan 8.240 nan 0.000 0.427 457 T N 2.030 116.646 114.554 0.103 0.000 2.708 457 T HA -0.030 4.322 4.350 0.003 0.000 0.266 457 T C 1.946 176.713 174.700 0.113 0.000 1.037 457 T CA 0.814 62.982 62.100 0.112 0.000 1.146 457 T CB -0.511 68.413 68.868 0.093 0.000 0.865 457 T HN 0.059 nan 8.240 nan 0.000 0.435 458 L N 0.633 121.892 121.223 0.059 0.000 2.043 458 L HA -0.068 4.274 4.340 0.003 0.000 0.212 458 L C 2.336 179.245 176.870 0.065 0.000 1.075 458 L CA 1.518 56.386 54.840 0.048 0.000 0.752 458 L CB -0.753 41.294 42.059 -0.020 0.000 0.891 458 L HN 0.279 nan 8.230 nan 0.000 0.432 459 L N -1.867 119.373 121.223 0.027 0.000 2.109 459 L HA -0.197 4.145 4.340 0.003 0.000 0.207 459 L C 2.571 179.542 176.870 0.167 0.000 1.086 459 L CA 0.914 55.785 54.840 0.053 0.000 0.760 459 L CB -0.424 41.605 42.059 -0.051 0.000 0.910 459 L HN 0.344 nan 8.230 nan 0.000 0.437 460 Q N 0.175 120.082 119.800 0.179 0.000 2.020 460 Q HA -0.216 4.126 4.340 0.003 0.000 0.202 460 Q C 2.290 178.487 176.000 0.329 0.000 0.982 460 Q CA 1.656 57.609 55.803 0.250 0.000 0.838 460 Q CB -0.178 28.689 28.738 0.214 0.000 0.899 460 Q HN 0.495 nan 8.270 nan 0.000 0.423 461 I N 0.130 120.880 120.570 0.301 0.000 2.361 461 I HA -0.264 3.907 4.170 0.003 0.000 0.251 461 I C 2.540 178.862 176.117 0.341 0.000 1.133 461 I CA 0.773 62.266 61.300 0.321 0.000 1.413 461 I CB -0.274 37.868 38.000 0.236 0.000 1.073 461 I HN 0.129 nan 8.210 nan 0.000 0.424 462 S N -0.060 115.831 115.700 0.319 0.000 2.368 462 S HA -0.231 4.240 4.470 0.003 0.000 0.224 462 S C 2.155 177.030 174.600 0.460 0.000 1.029 462 S CA 1.130 59.556 58.200 0.376 0.000 0.988 462 S CB -0.342 63.025 63.200 0.278 0.000 0.838 462 S HN 0.504 nan 8.310 nan 0.000 0.462 463 Y N 1.538 121.998 120.300 0.267 0.000 2.181 463 Y HA -0.022 4.530 4.550 0.003 0.000 0.288 463 Y C 1.997 178.047 175.900 0.250 0.000 1.146 463 Y CA 1.497 59.737 58.100 0.233 0.000 1.164 463 Y CB -0.595 37.970 38.460 0.176 0.000 0.982 463 Y HN 0.332 nan 8.280 nan 0.000 0.515 464 L N -0.135 121.249 121.223 0.269 0.000 2.056 464 L HA -0.196 4.146 4.340 0.003 0.000 0.207 464 L C 2.354 179.363 176.870 0.231 0.000 1.078 464 L CA 2.001 56.955 54.840 0.191 0.000 0.749 464 L CB -1.224 41.023 42.059 0.315 0.000 0.901 464 L HN 0.597 nan 8.230 nan 0.000 0.433 465 W N 1.360 122.762 121.300 0.170 0.000 2.374 465 W HA -0.229 4.433 4.660 0.004 0.000 0.288 465 W C 2.062 178.732 176.519 0.251 0.000 1.218 465 W CA 1.668 59.153 57.345 0.233 0.000 1.245 465 W CB 0.016 29.681 29.460 0.342 0.000 1.126 465 W HN 0.594 nan 8.180 nan 0.000 0.545 466 E N -0.153 120.137 120.200 0.150 0.000 2.208 466 E HA -0.240 4.112 4.350 0.003 0.000 0.193 466 E C 1.883 178.390 176.600 -0.155 0.000 0.988 466 E CA 0.825 57.188 56.400 -0.062 0.000 0.828 466 E CB -0.703 29.060 29.700 0.104 0.000 0.763 466 E HN 0.169 nan 8.360 nan 0.000 0.478 467 Q N 1.263 120.964 119.800 -0.165 0.000 2.084 467 Q HA -0.083 4.259 4.340 0.003 0.000 0.202 467 Q C 1.976 177.887 176.000 -0.148 0.000 0.978 467 Q CA 1.430 57.138 55.803 -0.160 0.000 0.844 467 Q CB -0.124 28.499 28.738 -0.191 0.000 0.898 467 Q HN 0.394 nan 8.270 nan 0.000 0.426 468 K N -1.000 119.300 120.400 -0.167 0.000 2.103 468 K HA -0.038 4.284 4.320 0.003 0.000 0.204 468 K C 0.316 176.765 176.600 -0.251 0.000 1.052 468 K CA 0.426 56.605 56.287 -0.180 0.000 0.945 468 K CB 0.213 32.617 32.500 -0.161 0.000 0.722 468 K HN -0.007 nan 8.250 nan 0.000 0.443 469 F N 1.570 121.138 119.950 -0.636 0.000 2.716 469 F HA 0.241 4.770 4.527 0.004 0.000 0.354 469 F C -1.079 174.394 175.800 -0.546 0.000 1.168 469 F CA -0.989 56.628 58.000 -0.639 0.000 1.045 469 F CB 0.966 39.340 39.000 -1.043 0.000 1.311 469 F HN -0.344 nan 8.300 nan 0.000 0.477 470 K N 5.389 125.242 120.400 -0.911 0.000 2.307 470 K HA 0.092 4.413 4.320 0.003 0.000 0.240 470 K C 0.602 176.473 176.600 -1.215 0.000 1.214 470 K CA -0.123 55.486 56.287 -1.130 0.000 1.149 470 K CB -0.389 31.512 32.500 -0.999 0.000 1.668 470 K HN 0.732 nan 8.250 nan 0.000 0.314 471 H N -1.116 117.581 119.070 -0.623 0.000 2.521 471 H HA -0.179 4.379 4.556 0.003 0.000 0.286 471 H C 1.257 176.580 175.328 -0.007 0.000 1.034 471 H CA 0.909 56.836 56.048 -0.202 0.000 1.278 471 H CB -0.668 29.268 29.762 0.289 0.000 1.386 471 H HN 0.649 nan 8.280 nan 0.000 0.567 472 Y N 0.262 120.616 120.300 0.091 0.000 2.616 472 Y HA 0.177 4.729 4.550 0.003 0.000 0.296 472 Y C 1.425 177.406 175.900 0.135 0.000 1.154 472 Y CA 0.202 58.426 58.100 0.207 0.000 1.325 472 Y CB -0.250 38.294 38.460 0.139 0.000 1.007 472 Y HN 0.218 nan 8.280 nan 0.000 0.542 473 E N 0.644 120.714 120.200 -0.217 0.000 2.318 473 E HA 0.028 4.380 4.350 0.003 0.000 0.193 473 E C 0.285 176.883 176.600 -0.003 0.000 0.998 473 E CA 0.001 56.337 56.400 -0.107 0.000 0.859 473 E CB 0.184 29.715 29.700 -0.282 0.000 0.812 473 E HN 0.226 nan 8.360 nan 0.000 0.492 474 K N 1.663 122.083 120.400 0.033 0.000 2.294 474 K HA 0.164 4.486 4.320 0.003 0.000 0.288 474 K C -0.363 176.508 176.600 0.452 0.000 1.072 474 K CA 0.373 56.752 56.287 0.153 0.000 0.960 474 K CB 0.281 32.722 32.500 -0.099 0.000 1.043 474 K HN 0.110 nan 8.250 nan 0.000 0.455 475 I N 6.241 126.966 120.570 0.259 0.000 2.362 475 I HA 0.216 4.388 4.170 0.003 0.000 0.289 475 I C -1.799 174.170 176.117 -0.247 0.000 0.994 475 I CA -2.204 59.166 61.300 0.117 0.000 1.158 475 I CB 1.652 39.749 38.000 0.163 0.000 1.315 475 I HN 0.319 nan 8.210 nan 0.000 0.451 476 P HA 0.268 nan 4.420 nan 0.000 0.279 476 P C 0.049 177.089 177.300 -0.433 0.000 1.276 476 P CA -0.457 62.014 63.100 -1.048 0.000 0.801 476 P CB 0.925 31.627 31.700 -1.664 0.000 1.127 477 L N -2.053 118.970 121.223 -0.334 0.000 3.762 477 L HA -0.283 4.059 4.340 0.003 0.000 0.460 477 L C 0.842 177.650 176.870 -0.103 0.000 1.255 477 L CA 0.912 55.644 54.840 -0.180 0.000 0.783 477 L CB -2.971 38.983 42.059 -0.175 0.000 1.600 477 L HN 1.105 nan 8.230 nan 0.000 0.862 478 T N 0.000 114.509 114.554 -0.075 0.000 3.816 478 T HA 0.000 4.352 4.350 0.003 0.000 0.228 478 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 478 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 478 T HN 0.000 nan 8.240 nan 0.000 0.658