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 2qmi_1_H DATA FIRST_RESID 1 DATA SEQUENCE MDVGKLESFI VEKMAERKVP GISISIIKDG DVVYAKGFGY RNVEARLPST DATA SEQUENCE PETIYGIGSI TKSFTALAIM KLVEEGGLSL DDPVEKFVNI KLRPFGEPVT DATA SEQUENCE VHHLLTHSSG IPSLGYAEAF IDGMVGGDNW LPVSTPEETI AFARDMEKWA DATA SEQUENCE VAKPGERFFY LNTGYVLLGK IIEKVSGVSY EEYIKKKILE PLGMNRSYFF DATA SEQUENCE KEEVEKDKDV AMGYILDKEG RLVPQPFPYG ITADGGLLSS VLDLAKYLKM DATA SEQUENCE YIERDESIVS KEYIEKMETS YIKVPWEIFG GEGYGYGLII YPNFLGEKLV DATA SEQUENCE GHSGSVGMYT GYIGYIPEKK IGVAVLENSS GYPPSYIAMY ALALLLGKNP DATA SEQUENCE EKELPFIYRE RILKKVEGRY MGYKGTIKFE VKVDGDVVYL RALGRAFTYT DATA SEQUENCE IPLFPEVLEE DFIKCYTLSN GRKMYAEFYI KDNKVDLIFE RYRLIKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.064 0.000 1.302 2 D N 3.304 123.679 120.400 -0.042 0.000 2.508 2 D HA 0.253 4.893 4.640 0.001 0.000 0.224 2 D C 0.923 177.217 176.300 -0.011 0.000 1.171 2 D CA 0.080 54.068 54.000 -0.020 0.000 1.006 2 D CB 0.511 41.299 40.800 -0.020 0.000 1.073 2 D HN 0.421 nan 8.370 nan 0.000 0.513 3 V N 3.232 123.135 119.914 -0.018 0.000 2.392 3 V HA -0.176 3.944 4.120 0.001 0.000 0.249 3 V C 2.522 178.659 176.094 0.072 0.000 1.059 3 V CA 2.057 64.349 62.300 -0.014 0.000 1.051 3 V CB -0.609 31.227 31.823 0.022 0.000 0.658 3 V HN 0.620 nan 8.190 nan 0.000 0.455 4 G N -0.359 108.486 108.800 0.075 0.000 2.446 4 G HA2 -0.333 3.627 3.960 0.001 0.000 0.217 4 G HA3 -0.333 3.627 3.960 0.001 0.000 0.217 4 G C 1.646 176.609 174.900 0.105 0.000 1.168 4 G CA 1.167 46.322 45.100 0.092 0.000 0.771 4 G HN 0.507 nan 8.290 nan 0.000 0.551 5 K N -0.374 120.086 120.400 0.101 0.000 2.057 5 K HA 0.011 4.331 4.320 0.001 0.000 0.206 5 K C 2.410 179.154 176.600 0.239 0.000 1.050 5 K CA 1.046 57.421 56.287 0.146 0.000 0.935 5 K CB -0.246 32.319 32.500 0.108 0.000 0.715 5 K HN 0.251 nan 8.250 nan 0.000 0.439 6 L N 1.793 123.146 121.223 0.218 0.000 2.027 6 L HA -0.137 4.204 4.340 0.001 0.000 0.206 6 L C 1.739 178.708 176.870 0.166 0.000 1.074 6 L CA 1.820 56.820 54.840 0.266 0.000 0.745 6 L CB -0.334 41.819 42.059 0.157 0.000 0.898 6 L HN 0.209 nan 8.230 nan 0.000 0.433 7 E N -0.872 119.419 120.200 0.153 0.000 2.110 7 E HA -0.166 4.184 4.350 0.001 0.000 0.193 7 E C 2.144 178.767 176.600 0.037 0.000 0.988 7 E CA 1.298 57.777 56.400 0.131 0.000 0.804 7 E CB -0.140 29.749 29.700 0.314 0.000 0.745 7 E HN 0.508 nan 8.360 nan 0.000 0.458 8 S N 0.767 116.515 115.700 0.080 0.000 2.368 8 S HA -0.136 4.335 4.470 0.001 0.000 0.224 8 S C 1.597 176.187 174.600 -0.016 0.000 1.029 8 S CA 0.755 58.981 58.200 0.043 0.000 0.988 8 S CB -0.312 62.933 63.200 0.076 0.000 0.838 8 S HN 0.275 nan 8.310 nan 0.000 0.462 9 F N 2.497 122.346 119.950 -0.170 0.000 2.091 9 F HA -0.143 4.385 4.527 0.001 0.000 0.299 9 F C 1.833 177.407 175.800 -0.377 0.000 1.103 9 F CA 1.221 59.015 58.000 -0.344 0.000 1.228 9 F CB -0.546 38.027 39.000 -0.713 0.000 0.984 9 F HN 0.131 nan 8.300 nan 0.000 0.477 10 I N -0.606 119.693 120.570 -0.451 0.000 2.142 10 I HA -0.314 3.856 4.170 0.001 0.000 0.240 10 I C 2.280 178.089 176.117 -0.514 0.000 1.078 10 I CA 1.455 62.393 61.300 -0.604 0.000 1.343 10 I CB -0.719 36.846 38.000 -0.726 0.000 1.046 10 I HN -0.011 nan 8.210 nan 0.000 0.405 11 V N 0.634 120.335 119.914 -0.355 0.000 2.407 11 V HA -0.275 3.845 4.120 0.001 0.000 0.248 11 V C 2.496 178.461 176.094 -0.214 0.000 1.055 11 V CA 1.910 64.091 62.300 -0.198 0.000 1.049 11 V CB -0.732 31.057 31.823 -0.056 0.000 0.662 11 V HN 0.496 nan 8.190 nan 0.000 0.455 12 E N 0.384 120.431 120.200 -0.256 0.000 2.038 12 E HA -0.264 4.086 4.350 0.001 0.000 0.195 12 E C 2.236 178.634 176.600 -0.337 0.000 1.000 12 E CA 1.316 57.570 56.400 -0.243 0.000 0.803 12 E CB 0.012 29.581 29.700 -0.217 0.000 0.750 12 E HN 0.403 nan 8.360 nan 0.000 0.448 13 K N 0.158 120.213 120.400 -0.575 0.000 2.097 13 K HA -0.072 4.248 4.320 0.001 0.000 0.205 13 K C 2.193 178.542 176.600 -0.418 0.000 1.050 13 K CA 1.058 56.934 56.287 -0.685 0.000 0.938 13 K CB -0.394 31.311 32.500 -1.325 0.000 0.718 13 K HN 0.311 nan 8.250 nan 0.000 0.442 14 M N 0.191 119.593 119.600 -0.329 0.000 2.159 14 M HA -0.143 4.337 4.480 0.001 0.000 0.263 14 M C 2.291 178.521 176.300 -0.117 0.000 1.063 14 M CA 1.677 56.873 55.300 -0.174 0.000 1.110 14 M CB -0.354 32.171 32.600 -0.124 0.000 1.374 14 M HN 0.127 nan 8.290 nan 0.000 0.411 15 A N -0.095 122.651 122.820 -0.123 0.000 1.854 15 A HA -0.182 4.139 4.320 0.001 0.000 0.214 15 A C 1.947 179.482 177.584 -0.081 0.000 1.192 15 A CA 1.700 53.689 52.037 -0.080 0.000 0.611 15 A CB -0.792 18.166 19.000 -0.069 0.000 0.832 15 A HN 0.511 nan 8.150 nan 0.000 0.442 16 E N -0.374 119.759 120.200 -0.112 0.000 2.048 16 E HA -0.221 4.129 4.350 0.001 0.000 0.202 16 E C 0.670 177.233 176.600 -0.061 0.000 1.021 16 E CA 1.013 57.358 56.400 -0.091 0.000 0.825 16 E CB -0.011 29.610 29.700 -0.132 0.000 0.756 16 E HN 0.344 nan 8.360 nan 0.000 0.454 17 R N 0.176 120.635 120.500 -0.068 0.000 2.541 17 R HA 0.256 4.597 4.340 0.001 0.000 0.254 17 R C 0.118 176.398 176.300 -0.033 0.000 1.130 17 R CA -0.296 55.790 56.100 -0.022 0.000 1.152 17 R CB 0.115 30.427 30.300 0.020 0.000 1.222 17 R HN -0.044 nan 8.270 nan 0.000 0.579 18 K N 1.059 121.447 120.400 -0.020 0.000 2.805 18 K HA 0.231 4.551 4.320 0.001 0.000 0.227 18 K C -0.909 175.675 176.600 -0.027 0.000 1.207 18 K CA -0.180 56.089 56.287 -0.030 0.000 1.153 18 K CB 0.279 32.760 32.500 -0.032 0.000 1.688 18 K HN 0.192 nan 8.250 nan 0.000 0.467 19 V N 3.307 123.209 119.914 -0.019 0.000 2.488 19 V HA 0.113 4.233 4.120 0.001 0.000 0.277 19 V C -1.653 174.444 176.094 0.005 0.000 1.046 19 V CA -1.429 60.873 62.300 0.004 0.000 0.986 19 V CB 1.153 32.983 31.823 0.011 0.000 0.989 19 V HN 0.487 nan 8.190 nan 0.000 0.475 20 P HA 0.143 nan 4.420 nan 0.000 0.214 20 P C 0.568 177.944 177.300 0.127 0.000 1.162 20 P CA 0.878 63.978 63.100 -0.000 0.000 0.871 20 P CB 0.275 31.872 31.700 -0.172 0.000 0.783 21 G N -1.314 107.602 108.800 0.193 0.000 2.690 21 G HA2 0.723 4.684 3.960 0.001 0.000 0.293 21 G HA3 0.723 4.684 3.960 0.001 0.000 0.293 21 G C -1.788 173.274 174.900 0.269 0.000 1.399 21 G CA -0.349 44.900 45.100 0.249 0.000 0.890 21 G HN -0.025 nan 8.290 nan 0.000 0.485 22 I N 0.052 120.784 120.570 0.270 0.000 2.775 22 I HA 0.467 4.637 4.170 0.001 0.000 0.295 22 I C -0.568 175.719 176.117 0.283 0.000 1.287 22 I CA -0.695 60.719 61.300 0.190 0.000 1.029 22 I CB 2.714 40.784 38.000 0.118 0.000 1.282 22 I HN 0.441 nan 8.210 nan 0.000 0.426 23 S N 5.326 121.117 115.700 0.151 0.000 2.548 23 S HA 0.745 5.215 4.470 0.001 0.000 0.286 23 S C -1.001 173.702 174.600 0.171 0.000 1.098 23 S CA -0.577 57.748 58.200 0.209 0.000 0.930 23 S CB 2.427 65.788 63.200 0.267 0.000 1.070 23 S HN 0.530 nan 8.310 nan 0.000 0.480 24 I N 2.216 122.918 120.570 0.220 0.000 2.752 24 I HA 0.638 4.809 4.170 0.001 0.000 0.295 24 I C -1.184 175.060 176.117 0.211 0.000 1.219 24 I CA -0.225 61.219 61.300 0.240 0.000 1.030 24 I CB 1.911 40.125 38.000 0.358 0.000 1.259 24 I HN 0.763 nan 8.210 nan 0.000 0.423 25 S N 7.362 123.187 115.700 0.209 0.000 2.548 25 S HA 0.776 5.246 4.470 0.001 0.000 0.286 25 S C -1.041 173.699 174.600 0.233 0.000 1.098 25 S CA -0.676 57.637 58.200 0.189 0.000 0.930 25 S CB 1.930 65.206 63.200 0.127 0.000 1.070 25 S HN 0.540 nan 8.310 nan 0.000 0.480 26 I N 2.313 123.032 120.570 0.248 0.000 2.499 26 I HA 0.408 4.579 4.170 0.001 0.000 0.288 26 I C -1.434 174.779 176.117 0.160 0.000 1.048 26 I CA -0.844 60.586 61.300 0.217 0.000 1.062 26 I CB 1.856 40.005 38.000 0.248 0.000 1.238 26 I HN 0.546 nan 8.210 nan 0.000 0.426 27 I N 6.107 126.753 120.570 0.126 0.000 2.437 27 I HA 0.463 4.634 4.170 0.001 0.000 0.298 27 I C -0.149 176.019 176.117 0.085 0.000 0.984 27 I CA -0.376 60.981 61.300 0.095 0.000 1.214 27 I CB 1.411 39.457 38.000 0.076 0.000 1.365 27 I HN 0.435 nan 8.210 nan 0.000 0.469 28 K N 4.194 124.636 120.400 0.069 0.000 2.616 28 K HA 0.258 4.579 4.320 0.001 0.000 0.255 28 K C -1.320 175.307 176.600 0.045 0.000 0.995 28 K CA -0.370 55.952 56.287 0.058 0.000 0.860 28 K CB 0.913 33.448 32.500 0.057 0.000 1.264 28 K HN 0.627 nan 8.250 nan 0.000 0.451 29 D N 3.156 123.579 120.400 0.039 0.000 2.870 29 D HA -0.191 4.450 4.640 0.001 0.000 0.228 29 D C 0.635 176.950 176.300 0.025 0.000 1.147 29 D CA 2.026 56.044 54.000 0.029 0.000 0.757 29 D CB -1.074 39.742 40.800 0.026 0.000 1.091 29 D HN 1.115 nan 8.370 nan 0.000 0.429 30 G N -0.869 107.946 108.800 0.025 0.000 2.213 30 G HA2 -0.238 3.723 3.960 0.001 0.000 0.236 30 G HA3 -0.238 3.723 3.960 0.001 0.000 0.236 30 G C -0.176 174.737 174.900 0.022 0.000 0.991 30 G CA 0.361 45.472 45.100 0.017 0.000 0.629 30 G HN 0.434 nan 8.290 nan 0.000 0.517 31 D N -0.354 120.065 120.400 0.032 0.000 2.433 31 D HA 0.536 5.176 4.640 0.001 0.000 0.236 31 D C -0.004 176.328 176.300 0.053 0.000 1.026 31 D CA -0.448 53.574 54.000 0.037 0.000 0.884 31 D CB 2.316 43.137 40.800 0.035 0.000 1.384 31 D HN 0.061 nan 8.370 nan 0.000 0.477 32 V N 1.869 121.816 119.914 0.055 0.000 2.427 32 V HA 0.038 4.158 4.120 0.001 0.000 0.268 32 V C 1.442 177.587 176.094 0.084 0.000 1.046 32 V CA -0.100 62.244 62.300 0.074 0.000 0.970 32 V CB 1.046 32.905 31.823 0.060 0.000 1.001 32 V HN 0.489 nan 8.190 nan 0.000 0.476 33 V N 2.643 122.628 119.914 0.118 0.000 3.644 33 V HA 0.381 4.501 4.120 0.001 0.000 0.267 33 V C 0.069 176.294 176.094 0.218 0.000 1.277 33 V CA 0.143 62.523 62.300 0.134 0.000 1.096 33 V CB -0.606 31.288 31.823 0.118 0.000 0.828 33 V HN 0.674 nan 8.190 nan 0.000 0.446 34 Y N 0.238 120.576 120.300 0.063 0.000 2.436 34 Y HA 0.745 5.295 4.550 0.001 0.000 0.327 34 Y C -0.945 175.004 175.900 0.083 0.000 1.138 34 Y CA -0.380 57.764 58.100 0.074 0.000 1.042 34 Y CB 1.569 40.085 38.460 0.092 0.000 1.302 34 Y HN 0.197 nan 8.280 nan 0.000 0.439 35 A N 6.306 128.888 122.820 -0.397 0.000 2.466 35 A HA 0.789 5.109 4.320 0.001 0.000 0.284 35 A C -1.826 175.505 177.584 -0.422 0.000 1.049 35 A CA -0.819 51.053 52.037 -0.275 0.000 0.760 35 A CB 1.274 20.223 19.000 -0.084 0.000 1.274 35 A HN 0.455 nan 8.150 nan 0.000 0.412 36 K N 0.601 120.782 120.400 -0.365 0.000 2.509 36 K HA 0.774 5.095 4.320 0.001 0.000 0.266 36 K C -0.253 176.221 176.600 -0.209 0.000 0.987 36 K CA -0.466 55.601 56.287 -0.366 0.000 0.868 36 K CB 2.548 34.728 32.500 -0.533 0.000 1.421 36 K HN 0.968 nan 8.250 nan 0.000 0.444 37 G N 0.652 109.235 108.800 -0.361 0.000 2.495 37 G HA2 0.752 4.712 3.960 0.001 0.000 0.318 37 G HA3 0.752 4.712 3.960 0.001 0.000 0.318 37 G C -1.448 173.171 174.900 -0.469 0.000 1.257 37 G CA -0.413 44.573 45.100 -0.190 0.000 0.962 37 G HN 0.225 nan 8.290 nan 0.000 0.483 38 F N 0.594 120.551 119.950 0.011 0.000 2.556 38 F HA 0.695 5.222 4.527 0.001 0.000 0.314 38 F C 0.849 176.620 175.800 -0.048 0.000 1.106 38 F CA 0.382 58.368 58.000 -0.024 0.000 0.911 38 F CB 2.379 41.381 39.000 0.003 0.000 1.190 38 F HN 1.137 nan 8.300 nan 0.000 0.448 39 G N 1.371 110.180 108.800 0.015 0.000 2.562 39 G HA2 -0.254 3.706 3.960 0.001 0.000 0.250 39 G HA3 -0.254 3.706 3.960 0.001 0.000 0.250 39 G C -1.656 173.055 174.900 -0.315 0.000 1.269 39 G CA -0.649 44.385 45.100 -0.109 0.000 0.919 39 G HN 0.592 nan 8.290 nan 0.000 0.574 40 Y N 0.477 120.826 120.300 0.082 0.000 2.393 40 Y HA 0.594 5.145 4.550 0.001 0.000 0.341 40 Y C 1.646 177.624 175.900 0.131 0.000 0.988 40 Y CA -0.138 58.008 58.100 0.078 0.000 1.078 40 Y CB 1.808 40.288 38.460 0.033 0.000 1.203 40 Y HN 0.739 nan 8.280 nan 0.000 0.453 41 R N 0.771 121.431 120.500 0.266 0.000 2.200 41 R HA 0.064 4.405 4.340 0.001 0.000 0.208 41 R C -0.360 176.107 176.300 0.279 0.000 1.033 41 R CA 0.908 57.130 56.100 0.202 0.000 1.000 41 R CB 0.322 30.662 30.300 0.067 0.000 0.906 41 R HN 0.508 nan 8.270 nan 0.000 0.462 42 N N 0.290 119.171 118.700 0.301 0.000 2.599 42 N HA 0.072 4.812 4.740 0.001 0.000 0.283 42 N C 0.262 175.895 175.510 0.205 0.000 1.160 42 N CA -0.236 52.994 53.050 0.300 0.000 0.869 42 N CB 2.321 40.913 38.487 0.175 0.000 1.448 42 N HN -0.071 nan 8.380 nan 0.000 0.535 43 V N 3.242 123.252 119.914 0.160 0.000 2.358 43 V HA -0.173 3.947 4.120 0.001 0.000 0.246 43 V C 1.737 177.764 176.094 -0.111 0.000 1.047 43 V CA 1.664 63.888 62.300 -0.128 0.000 1.035 43 V CB -0.296 31.374 31.823 -0.255 0.000 0.658 43 V HN 0.582 nan 8.190 nan 0.000 0.452 44 E N 1.083 121.300 120.200 0.028 0.000 2.058 44 E HA -0.150 4.200 4.350 0.001 0.000 0.194 44 E C 2.075 178.667 176.600 -0.013 0.000 0.997 44 E CA 1.679 58.085 56.400 0.010 0.000 0.801 44 E CB -0.537 29.197 29.700 0.056 0.000 0.746 44 E HN 0.592 nan 8.360 nan 0.000 0.450 45 A N 0.018 122.846 122.820 0.013 0.000 2.275 45 A HA 0.096 4.417 4.320 0.001 0.000 0.212 45 A C -0.061 177.527 177.584 0.008 0.000 1.201 45 A CA -0.068 51.978 52.037 0.015 0.000 0.843 45 A CB -0.006 19.018 19.000 0.041 0.000 0.873 45 A HN 0.051 nan 8.150 nan 0.000 0.492 46 R N -1.254 119.216 120.500 -0.051 0.000 3.423 46 R HA -0.155 4.186 4.340 0.001 0.000 0.271 46 R C -0.860 175.573 176.300 0.222 0.000 1.093 46 R CA 0.571 56.628 56.100 -0.071 0.000 0.730 46 R CB -3.062 27.206 30.300 -0.053 0.000 1.190 46 R HN 0.515 nan 8.270 nan 0.000 0.437 47 L N 2.442 123.817 121.223 0.254 0.000 2.275 47 L HA 0.438 4.778 4.340 0.001 0.000 0.288 47 L C -1.387 175.661 176.870 0.297 0.000 1.046 47 L CA -1.932 53.043 54.840 0.225 0.000 0.805 47 L CB 1.374 43.514 42.059 0.135 0.000 1.193 47 L HN -0.141 nan 8.230 nan 0.000 0.426 48 P HA 0.118 nan 4.420 nan 0.000 0.276 48 P C -0.710 176.590 177.300 0.001 0.000 1.244 48 P CA -0.472 62.605 63.100 -0.039 0.000 0.801 48 P CB 1.302 32.938 31.700 -0.106 0.000 1.006 49 S N 0.438 116.130 115.700 -0.012 0.000 2.513 49 S HA 0.447 4.917 4.470 0.001 0.000 0.276 49 S C 0.560 175.170 174.600 0.018 0.000 1.254 49 S CA -0.135 58.107 58.200 0.070 0.000 1.053 49 S CB 0.125 63.442 63.200 0.195 0.000 0.958 49 S HN 0.681 nan 8.310 nan 0.000 0.491 50 T N 0.601 115.175 114.554 0.034 0.000 2.888 50 T HA 0.531 4.882 4.350 0.001 0.000 0.288 50 T C -2.587 172.137 174.700 0.040 0.000 1.063 50 T CA -2.179 59.919 62.100 -0.004 0.000 1.010 50 T CB 1.268 70.126 68.868 -0.016 0.000 1.214 50 T HN 0.115 nan 8.240 nan 0.000 0.533 51 P HA 0.051 nan 4.420 nan 0.000 0.225 51 P C 0.781 178.111 177.300 0.051 0.000 1.148 51 P CA 0.879 63.994 63.100 0.025 0.000 0.779 51 P CB 0.091 31.776 31.700 -0.026 0.000 0.780 52 E N -1.874 118.346 120.200 0.033 0.000 2.474 52 E HA 0.052 4.402 4.350 0.001 0.000 0.195 52 E C 0.084 176.700 176.600 0.027 0.000 1.039 52 E CA 0.074 56.490 56.400 0.027 0.000 0.881 52 E CB -0.165 29.540 29.700 0.008 0.000 0.970 52 E HN 0.163 nan 8.360 nan 0.000 0.486 53 T N 1.799 116.378 114.554 0.041 0.000 2.908 53 T HA 0.058 4.408 4.350 0.001 0.000 0.301 53 T C 0.395 175.048 174.700 -0.079 0.000 1.019 53 T CA 0.412 62.478 62.100 -0.056 0.000 1.152 53 T CB 0.534 69.334 68.868 -0.114 0.000 0.966 53 T HN 0.036 nan 8.240 nan 0.000 0.540 54 I N 3.595 124.057 120.570 -0.181 0.000 2.342 54 I HA 0.373 4.543 4.170 0.001 0.000 0.291 54 I C -0.548 175.382 176.117 -0.312 0.000 1.010 54 I CA -0.507 60.711 61.300 -0.137 0.000 1.308 54 I CB 0.591 38.548 38.000 -0.071 0.000 1.400 54 I HN 0.626 nan 8.210 nan 0.000 0.488 55 Y N 3.131 123.325 120.300 -0.177 0.000 2.605 55 Y HA 0.567 5.118 4.550 0.001 0.000 0.343 55 Y C 0.741 176.343 175.900 -0.497 0.000 1.036 55 Y CA -1.099 56.792 58.100 -0.348 0.000 1.065 55 Y CB 1.573 39.990 38.460 -0.072 0.000 1.288 55 Y HN 0.531 nan 8.280 nan 0.000 0.481 56 G N 1.093 109.489 108.800 -0.674 0.000 2.406 56 G HA2 0.377 4.337 3.960 0.001 0.000 0.251 56 G HA3 0.377 4.337 3.960 0.001 0.000 0.251 56 G C 0.476 175.382 174.900 0.009 0.000 1.271 56 G CA -0.420 44.537 45.100 -0.238 0.000 0.859 56 G HN 0.855 nan 8.290 nan 0.000 0.540 57 I N 0.703 121.274 120.570 0.001 0.000 4.018 57 I HA 0.404 4.575 4.170 0.001 0.000 0.337 57 I C 1.235 177.401 176.117 0.081 0.000 1.327 57 I CA 0.291 61.608 61.300 0.029 0.000 1.100 57 I CB -0.240 37.734 38.000 -0.042 0.000 1.025 57 I HN 0.799 nan 8.210 nan 0.000 0.396 58 G N 2.109 110.987 108.800 0.129 0.000 2.614 58 G HA2 -0.379 3.582 3.960 0.001 0.000 0.303 58 G HA3 -0.379 3.582 3.960 0.001 0.000 0.303 58 G C 0.662 175.629 174.900 0.112 0.000 1.270 58 G CA 0.550 45.731 45.100 0.136 0.000 0.988 58 G HN 0.386 nan 8.290 nan 0.000 0.551 59 S N 0.375 116.153 115.700 0.131 0.000 2.584 59 S HA 0.027 4.497 4.470 0.001 0.000 0.240 59 S C 2.216 176.793 174.600 -0.038 0.000 0.975 59 S CA 1.169 59.427 58.200 0.097 0.000 0.949 59 S CB -0.278 63.085 63.200 0.272 0.000 0.761 59 S HN 0.459 nan 8.310 nan 0.000 0.536 60 I N 1.206 121.813 120.570 0.060 0.000 2.614 60 I HA -0.125 4.046 4.170 0.001 0.000 0.258 60 I C 2.106 178.330 176.117 0.178 0.000 1.189 60 I CA 0.851 62.202 61.300 0.085 0.000 1.462 60 I CB -0.541 37.538 38.000 0.131 0.000 1.092 60 I HN 0.229 nan 8.210 nan 0.000 0.442 61 T N 0.601 115.220 114.554 0.108 0.000 2.881 61 T HA -0.147 4.203 4.350 0.001 0.000 0.270 61 T C 1.856 176.733 174.700 0.296 0.000 1.068 61 T CA 1.003 63.189 62.100 0.144 0.000 1.131 61 T CB -0.105 68.804 68.868 0.069 0.000 0.871 61 T HN 0.344 nan 8.240 nan 0.000 0.479 62 K N 1.433 121.885 120.400 0.088 0.000 2.063 62 K HA -0.120 4.201 4.320 0.001 0.000 0.208 62 K C 2.745 179.499 176.600 0.256 0.000 1.048 62 K CA 1.697 57.982 56.287 -0.003 0.000 0.928 62 K CB -0.247 31.917 32.500 -0.560 0.000 0.713 62 K HN 0.471 nan 8.250 nan 0.000 0.442 63 S N 0.444 116.277 115.700 0.223 0.000 2.419 63 S HA -0.129 4.341 4.470 0.001 0.000 0.233 63 S C 1.879 176.719 174.600 0.400 0.000 1.016 63 S CA 0.874 59.243 58.200 0.282 0.000 0.974 63 S CB -0.578 62.731 63.200 0.181 0.000 0.786 63 S HN 0.186 nan 8.310 nan 0.000 0.492 64 F N 2.370 122.523 119.950 0.339 0.000 2.146 64 F HA -0.013 4.514 4.527 0.001 0.000 0.298 64 F C 3.013 179.017 175.800 0.341 0.000 1.096 64 F CA 1.428 59.625 58.000 0.328 0.000 1.275 64 F CB -1.064 38.044 39.000 0.181 0.000 1.008 64 F HN 0.174 nan 8.300 nan 0.000 0.480 65 T N -0.160 114.751 114.554 0.597 0.000 2.746 65 T HA -0.201 4.149 4.350 0.001 0.000 0.267 65 T C 2.245 177.153 174.700 0.345 0.000 1.039 65 T CA 1.326 63.738 62.100 0.519 0.000 1.142 65 T CB -0.583 68.607 68.868 0.538 0.000 0.866 65 T HN 0.303 nan 8.240 nan 0.000 0.444 66 A N 1.079 124.124 122.820 0.375 0.000 1.930 66 A HA 0.032 4.353 4.320 0.001 0.000 0.217 66 A C 2.213 179.937 177.584 0.232 0.000 1.175 66 A CA 1.088 53.282 52.037 0.262 0.000 0.627 66 A CB -0.716 18.503 19.000 0.365 0.000 0.815 66 A HN 0.403 nan 8.150 nan 0.000 0.443 67 L N -0.283 121.109 121.223 0.283 0.000 2.093 67 L HA -0.022 4.319 4.340 0.001 0.000 0.208 67 L C 2.599 179.582 176.870 0.188 0.000 1.085 67 L CA 2.048 57.027 54.840 0.231 0.000 0.755 67 L CB -0.689 41.505 42.059 0.225 0.000 0.904 67 L HN 0.327 nan 8.230 nan 0.000 0.435 68 A N -0.528 122.434 122.820 0.238 0.000 1.930 68 A HA -0.114 4.207 4.320 0.001 0.000 0.217 68 A C 2.142 179.790 177.584 0.106 0.000 1.175 68 A CA 1.588 53.789 52.037 0.274 0.000 0.627 68 A CB -0.644 18.560 19.000 0.340 0.000 0.815 68 A HN 0.410 nan 8.150 nan 0.000 0.443 69 I N -0.393 120.201 120.570 0.041 0.000 2.315 69 I HA -0.202 3.968 4.170 0.001 0.000 0.248 69 I C 2.415 178.497 176.117 -0.058 0.000 1.117 69 I CA 1.237 62.494 61.300 -0.072 0.000 1.404 69 I CB -0.985 36.939 38.000 -0.127 0.000 1.071 69 I HN 0.285 nan 8.210 nan 0.000 0.419 70 M N 0.453 120.061 119.600 0.013 0.000 2.117 70 M HA -0.213 4.267 4.480 0.001 0.000 0.262 70 M C 2.233 178.415 176.300 -0.198 0.000 1.065 70 M CA 1.530 56.827 55.300 -0.004 0.000 1.114 70 M CB -1.262 31.421 32.600 0.138 0.000 1.361 70 M HN 0.206 nan 8.290 nan 0.000 0.408 71 K N 0.628 120.972 120.400 -0.094 0.000 2.026 71 K HA -0.126 4.194 4.320 0.001 0.000 0.208 71 K C 2.000 178.546 176.600 -0.090 0.000 1.048 71 K CA 1.175 57.404 56.287 -0.095 0.000 0.929 71 K CB -0.128 32.404 32.500 0.055 0.000 0.713 71 K HN 0.259 nan 8.250 nan 0.000 0.439 72 L N 0.536 121.725 121.223 -0.057 0.000 2.131 72 L HA -0.160 4.180 4.340 0.001 0.000 0.210 72 L C 2.318 179.127 176.870 -0.102 0.000 1.092 72 L CA 0.628 55.416 54.840 -0.086 0.000 0.759 72 L CB -0.219 41.737 42.059 -0.171 0.000 0.903 72 L HN 0.064 nan 8.230 nan 0.000 0.435 73 V N -0.199 119.641 119.914 -0.124 0.000 2.379 73 V HA -0.267 3.854 4.120 0.001 0.000 0.245 73 V C 2.433 178.470 176.094 -0.095 0.000 1.044 73 V CA 1.881 64.135 62.300 -0.076 0.000 1.036 73 V CB -0.323 31.495 31.823 -0.008 0.000 0.664 73 V HN 0.487 nan 8.190 nan 0.000 0.453 74 E N 0.300 120.321 120.200 -0.299 0.000 2.153 74 E HA -0.234 4.116 4.350 0.001 0.000 0.194 74 E C 1.870 178.406 176.600 -0.106 0.000 0.988 74 E CA 1.316 57.522 56.400 -0.324 0.000 0.811 74 E CB -0.010 29.280 29.700 -0.683 0.000 0.746 74 E HN 0.701 nan 8.360 nan 0.000 0.466 75 E N -1.027 119.121 120.200 -0.086 0.000 2.489 75 E HA 0.080 4.431 4.350 0.001 0.000 0.193 75 E C 0.782 177.378 176.600 -0.007 0.000 1.057 75 E CA 0.300 56.682 56.400 -0.030 0.000 0.866 75 E CB 0.524 30.214 29.700 -0.016 0.000 0.916 75 E HN 0.435 nan 8.360 nan 0.000 0.500 76 G N 0.995 109.792 108.800 -0.005 0.000 2.143 76 G HA2 -0.304 3.656 3.960 0.001 0.000 0.248 76 G HA3 -0.304 3.656 3.960 0.001 0.000 0.248 76 G C 0.846 175.758 174.900 0.019 0.000 0.991 76 G CA 0.092 45.202 45.100 0.017 0.000 0.689 76 G HN 0.486 nan 8.290 nan 0.000 0.522 77 G N -0.856 107.944 108.800 -0.001 0.000 2.448 77 G HA2 0.468 4.428 3.960 0.001 0.000 0.218 77 G HA3 0.468 4.428 3.960 0.001 0.000 0.218 77 G C 0.662 175.581 174.900 0.032 0.000 1.135 77 G CA 1.691 46.793 45.100 0.003 0.000 0.784 77 G HN 1.561 nan 8.290 nan 0.000 0.543 78 L N -3.465 117.766 121.223 0.014 0.000 2.963 78 L HA 0.783 5.123 4.340 0.001 0.000 0.273 78 L C -0.896 176.005 176.870 0.051 0.000 1.078 78 L CA -1.990 52.894 54.840 0.072 0.000 0.970 78 L CB 1.109 43.106 42.059 -0.103 0.000 1.564 78 L HN -0.140 nan 8.230 nan 0.000 0.381 79 S N -0.837 114.917 115.700 0.089 0.000 2.536 79 S HA 0.667 5.137 4.470 0.001 0.000 0.287 79 S C 0.768 175.390 174.600 0.037 0.000 1.101 79 S CA -0.676 57.561 58.200 0.062 0.000 0.950 79 S CB 1.004 64.247 63.200 0.072 0.000 1.056 79 S HN 0.737 nan 8.310 nan 0.000 0.481 80 L N 2.472 123.703 121.223 0.014 0.000 2.349 80 L HA -0.063 4.278 4.340 0.001 0.000 0.220 80 L C 1.061 177.923 176.870 -0.014 0.000 1.130 80 L CA 1.037 55.866 54.840 -0.019 0.000 0.791 80 L CB -0.186 41.874 42.059 0.002 0.000 0.918 80 L HN 0.670 nan 8.230 nan 0.000 0.444 81 D N -1.155 119.246 120.400 0.002 0.000 2.339 81 D HA 0.018 4.658 4.640 0.001 0.000 0.217 81 D C 0.219 176.544 176.300 0.041 0.000 1.050 81 D CA 0.233 54.230 54.000 -0.005 0.000 0.856 81 D CB 0.111 40.904 40.800 -0.012 0.000 0.922 81 D HN 0.224 nan 8.370 nan 0.000 0.518 82 D N 2.596 123.052 120.400 0.094 0.000 2.424 82 D HA 0.075 4.716 4.640 0.001 0.000 0.244 82 D C -2.001 174.397 176.300 0.163 0.000 1.134 82 D CA -1.105 52.990 54.000 0.158 0.000 0.881 82 D CB 1.066 42.094 40.800 0.380 0.000 1.191 82 D HN 0.086 nan 8.370 nan 0.000 0.445 83 P HA -0.044 nan 4.420 nan 0.000 0.275 83 P C 1.153 178.534 177.300 0.135 0.000 1.228 83 P CA -0.374 62.779 63.100 0.088 0.000 0.786 83 P CB 1.080 32.798 31.700 0.031 0.000 0.927 84 V N 0.795 120.791 119.914 0.136 0.000 2.626 84 V HA -0.194 3.927 4.120 0.001 0.000 0.252 84 V C 1.804 177.966 176.094 0.114 0.000 1.067 84 V CA 1.460 63.863 62.300 0.172 0.000 1.081 84 V CB -1.481 30.389 31.823 0.079 0.000 0.686 84 V HN 0.441 nan 8.190 nan 0.000 0.468 85 E N 0.808 121.025 120.200 0.028 0.000 2.265 85 E HA -0.206 4.144 4.350 0.001 0.000 0.196 85 E C 2.097 178.641 176.600 -0.094 0.000 0.996 85 E CA 1.174 57.561 56.400 -0.022 0.000 0.832 85 E CB -0.194 29.487 29.700 -0.031 0.000 0.756 85 E HN 0.746 nan 8.360 nan 0.000 0.491 86 K N 0.253 120.531 120.400 -0.203 0.000 2.283 86 K HA -0.109 4.211 4.320 0.001 0.000 0.202 86 K C 0.919 177.152 176.600 -0.612 0.000 1.048 86 K CA 1.029 57.027 56.287 -0.482 0.000 0.948 86 K CB 0.156 32.197 32.500 -0.765 0.000 0.742 86 K HN 0.070 nan 8.250 nan 0.000 0.458 87 F N -0.451 119.476 119.950 -0.039 0.000 2.711 87 F HA 0.203 4.730 4.527 0.000 0.000 0.296 87 F C 0.294 176.065 175.800 -0.049 0.000 1.096 87 F CA -0.563 57.410 58.000 -0.046 0.000 1.280 87 F CB 0.786 39.752 39.000 -0.057 0.000 1.060 87 F HN -0.307 nan 8.300 nan 0.000 0.608 88 V N 0.504 120.487 119.914 0.116 0.000 2.680 88 V HA 0.266 4.387 4.120 0.001 0.000 0.309 88 V C -0.486 175.610 176.094 0.003 0.000 1.052 88 V CA -1.057 61.269 62.300 0.044 0.000 0.908 88 V CB 1.794 33.632 31.823 0.025 0.000 1.001 88 V HN 0.041 nan 8.190 nan 0.000 0.431 89 N N 3.725 122.418 118.700 -0.011 0.000 3.050 89 N HA 0.336 5.077 4.740 0.001 0.000 0.289 89 N C -0.840 174.652 175.510 -0.030 0.000 1.209 89 N CA 0.235 53.271 53.050 -0.023 0.000 1.154 89 N CB -0.252 38.221 38.487 -0.024 0.000 1.444 89 N HN 0.746 nan 8.380 nan 0.000 0.529 90 I N 0.126 120.678 120.570 -0.030 0.000 2.827 90 I HA 0.312 4.482 4.170 0.001 0.000 0.298 90 I C -0.967 175.128 176.117 -0.037 0.000 1.235 90 I CA -1.013 60.264 61.300 -0.039 0.000 1.021 90 I CB 1.598 39.571 38.000 -0.045 0.000 1.259 90 I HN 0.046 nan 8.210 nan 0.000 0.427 91 K N 7.456 127.830 120.400 -0.044 0.000 2.315 91 K HA 0.387 4.707 4.320 0.001 0.000 0.291 91 K C -0.929 175.646 176.600 -0.043 0.000 1.074 91 K CA 0.071 56.332 56.287 -0.043 0.000 0.936 91 K CB 0.382 32.852 32.500 -0.050 0.000 1.049 91 K HN 0.449 nan 8.250 nan 0.000 0.471 92 L N 4.244 125.449 121.223 -0.030 0.000 2.529 92 L HA 0.291 4.631 4.340 0.001 0.000 0.246 92 L C -0.122 176.742 176.870 -0.011 0.000 1.394 92 L CA -0.061 54.765 54.840 -0.022 0.000 0.906 92 L CB 0.523 42.578 42.059 -0.007 0.000 1.170 92 L HN 0.546 nan 8.230 nan 0.000 0.501 93 R N 2.189 122.673 120.500 -0.028 0.000 2.583 93 R HA 0.209 4.549 4.340 0.001 0.000 0.282 93 R C -2.598 173.676 176.300 -0.042 0.000 1.288 93 R CA -1.283 54.809 56.100 -0.013 0.000 1.415 93 R CB 1.287 31.585 30.300 -0.005 0.000 1.331 93 R HN 0.160 nan 8.270 nan 0.000 0.719 94 P HA -0.074 nan 4.420 nan 0.000 0.262 94 P C -0.267 176.982 177.300 -0.085 0.000 1.182 94 P CA 0.484 63.440 63.100 -0.240 0.000 0.761 94 P CB 0.230 31.784 31.700 -0.242 0.000 0.795 95 F N 1.887 121.835 119.950 -0.003 0.000 3.069 95 F HA -0.215 4.312 4.527 0.001 0.000 0.285 95 F C 1.565 177.366 175.800 0.002 0.000 0.827 95 F CA 1.464 59.463 58.000 -0.001 0.000 1.108 95 F CB -2.704 36.296 39.000 -0.001 0.000 1.252 95 F HN 0.680 nan 8.300 nan 0.000 0.483 96 G N -1.103 107.756 108.800 0.099 0.000 2.205 96 G HA2 -0.315 3.646 3.960 0.001 0.000 0.261 96 G HA3 -0.315 3.646 3.960 0.001 0.000 0.261 96 G C -0.026 174.919 174.900 0.075 0.000 0.980 96 G CA 0.311 45.454 45.100 0.072 0.000 0.632 96 G HN 0.517 nan 8.290 nan 0.000 0.533 97 E N 1.632 121.893 120.200 0.101 0.000 2.167 97 E HA 0.547 4.898 4.350 0.001 0.000 0.284 97 E C -2.341 174.304 176.600 0.074 0.000 1.016 97 E CA -2.226 54.229 56.400 0.092 0.000 0.817 97 E CB 1.087 30.852 29.700 0.108 0.000 1.080 97 E HN 0.145 nan 8.360 nan 0.000 0.397 98 P HA -0.013 nan 4.420 nan 0.000 0.265 98 P C -0.889 176.505 177.300 0.157 0.000 1.222 98 P CA -0.063 63.094 63.100 0.094 0.000 0.767 98 P CB 0.557 32.311 31.700 0.090 0.000 0.801 99 V N 4.777 124.768 119.914 0.128 0.000 2.455 99 V HA 0.159 4.279 4.120 0.001 0.000 0.273 99 V C 1.177 177.432 176.094 0.269 0.000 1.045 99 V CA 0.158 62.582 62.300 0.206 0.000 0.976 99 V CB 0.450 32.320 31.823 0.079 0.000 0.993 99 V HN 0.626 nan 8.190 nan 0.000 0.475 100 T N 2.345 117.149 114.554 0.416 0.000 2.880 100 T HA 0.382 4.732 4.350 0.001 0.000 0.279 100 T C 1.210 175.938 174.700 0.047 0.000 0.990 100 T CA -0.408 61.773 62.100 0.134 0.000 0.938 100 T CB 1.350 70.219 68.868 0.001 0.000 1.206 100 T HN 0.098 nan 8.240 nan 0.000 0.573 101 V N 0.827 120.735 119.914 -0.010 0.000 2.343 101 V HA -0.118 4.002 4.120 0.001 0.000 0.247 101 V C 2.570 178.565 176.094 -0.165 0.000 1.051 101 V CA 2.466 64.702 62.300 -0.107 0.000 1.036 101 V CB -1.430 30.309 31.823 -0.140 0.000 0.654 101 V HN 1.069 nan 8.190 nan 0.000 0.451 102 H N -0.239 118.688 119.070 -0.239 0.000 2.352 102 H HA -0.200 4.357 4.556 0.001 0.000 0.299 102 H C 2.350 177.591 175.328 -0.145 0.000 1.097 102 H CA 2.208 58.101 56.048 -0.259 0.000 1.311 102 H CB -0.162 29.439 29.762 -0.269 0.000 1.377 102 H HN 0.516 nan 8.280 nan 0.000 0.504 103 H N -0.022 119.001 119.070 -0.078 0.000 2.353 103 H HA -0.101 4.456 4.556 0.001 0.000 0.300 103 H C 2.591 177.841 175.328 -0.130 0.000 1.090 103 H CA 1.491 57.492 56.048 -0.080 0.000 1.327 103 H CB -0.296 29.481 29.762 0.026 0.000 1.383 103 H HN 0.378 nan 8.280 nan 0.000 0.508 104 L N 0.143 121.337 121.223 -0.049 0.000 2.027 104 L HA -0.158 4.182 4.340 0.001 0.000 0.206 104 L C 2.619 179.291 176.870 -0.330 0.000 1.074 104 L CA 0.779 55.512 54.840 -0.178 0.000 0.745 104 L CB -0.511 41.409 42.059 -0.231 0.000 0.898 104 L HN 0.167 nan 8.230 nan 0.000 0.433 105 L N -0.295 120.719 121.223 -0.348 0.000 2.191 105 L HA -0.170 4.170 4.340 0.001 0.000 0.212 105 L C 2.229 179.186 176.870 0.146 0.000 1.103 105 L CA 1.716 56.416 54.840 -0.233 0.000 0.769 105 L CB -0.616 41.214 42.059 -0.383 0.000 0.908 105 L HN 0.453 nan 8.230 nan 0.000 0.438 106 T N -5.598 108.989 114.554 0.055 0.000 3.134 106 T HA 0.069 4.419 4.350 0.001 0.000 0.260 106 T C 0.523 175.356 174.700 0.221 0.000 1.027 106 T CA -0.419 61.860 62.100 0.299 0.000 0.913 106 T CB -0.153 68.839 68.868 0.208 0.000 1.046 106 T HN 0.302 nan 8.240 nan 0.000 0.553 107 H N 1.377 120.501 119.070 0.090 0.000 2.741 107 H HA -0.148 4.408 4.556 0.001 0.000 0.305 107 H C 0.738 176.018 175.328 -0.079 0.000 1.169 107 H CA 1.062 57.022 56.048 -0.146 0.000 1.144 107 H CB -2.141 27.236 29.762 -0.642 0.000 1.397 107 H HN 0.751 nan 8.280 nan 0.000 0.409 108 S N -1.781 114.004 115.700 0.142 0.000 2.664 108 S HA 0.169 4.639 4.470 0.001 0.000 0.245 108 S C 1.673 176.326 174.600 0.089 0.000 1.019 108 S CA 0.142 58.445 58.200 0.172 0.000 0.996 108 S CB 0.669 64.026 63.200 0.262 0.000 0.878 108 S HN 0.415 nan 8.310 nan 0.000 0.493 109 S N 1.309 117.051 115.700 0.072 0.000 2.419 109 S HA 0.231 4.702 4.470 0.001 0.000 0.233 109 S C 1.836 176.448 174.600 0.020 0.000 1.016 109 S CA 1.197 59.396 58.200 -0.002 0.000 0.974 109 S CB -0.880 62.343 63.200 0.038 0.000 0.786 109 S HN 1.683 nan 8.310 nan 0.000 0.492 110 G N 0.464 109.347 108.800 0.139 0.000 2.179 110 G HA2 -0.161 3.799 3.960 0.001 0.000 0.220 110 G HA3 -0.161 3.799 3.960 0.001 0.000 0.220 110 G C -0.057 174.947 174.900 0.172 0.000 0.990 110 G CA -0.030 45.198 45.100 0.214 0.000 0.646 110 G HN 0.578 nan 8.290 nan 0.000 0.517 111 I N 2.268 122.909 120.570 0.117 0.000 2.330 111 I HA 0.332 4.502 4.170 0.001 0.000 0.289 111 I C -2.053 174.051 176.117 -0.022 0.000 1.001 111 I CA -2.339 58.988 61.300 0.046 0.000 1.193 111 I CB 1.766 39.817 38.000 0.085 0.000 1.345 111 I HN -0.140 nan 8.210 nan 0.000 0.461 112 P HA 0.013 nan 4.420 nan 0.000 0.272 112 P C -0.080 177.274 177.300 0.091 0.000 1.240 112 P CA -0.312 62.525 63.100 -0.439 0.000 0.791 112 P CB 0.547 31.795 31.700 -0.753 0.000 0.978 113 S N 0.414 116.179 115.700 0.108 0.000 2.558 113 S HA -0.014 4.456 4.470 0.001 0.000 0.291 113 S C 1.180 175.878 174.600 0.164 0.000 1.306 113 S CA -0.081 58.209 58.200 0.150 0.000 1.056 113 S CB -0.583 62.712 63.200 0.159 0.000 0.836 113 S HN 0.277 nan 8.310 nan 0.000 0.504 114 L N 4.274 125.544 121.223 0.078 0.000 2.558 114 L HA 0.227 4.568 4.340 0.001 0.000 0.225 114 L C 1.986 178.881 176.870 0.042 0.000 1.128 114 L CA 0.375 55.175 54.840 -0.068 0.000 0.868 114 L CB -1.036 40.988 42.059 -0.058 0.000 1.006 114 L HN 1.045 nan 8.230 nan 0.000 0.454 115 G N 0.635 109.500 108.800 0.108 0.000 2.203 115 G HA2 -0.394 3.566 3.960 0.001 0.000 0.263 115 G HA3 -0.394 3.566 3.960 0.001 0.000 0.263 115 G C 0.622 175.577 174.900 0.091 0.000 1.012 115 G CA 0.913 46.066 45.100 0.088 0.000 0.749 115 G HN 0.608 nan 8.290 nan 0.000 0.512 116 Y N -0.564 119.773 120.300 0.062 0.000 2.220 116 Y HA 0.266 4.816 4.550 0.000 0.000 0.291 116 Y C 2.567 178.488 175.900 0.034 0.000 1.129 116 Y CA 1.598 59.720 58.100 0.038 0.000 1.161 116 Y CB -0.720 37.773 38.460 0.054 0.000 0.997 116 Y HN 0.438 nan 8.280 nan 0.000 0.522 117 A N 0.645 122.817 122.820 -1.081 0.000 1.933 117 A HA -0.142 4.178 4.320 0.001 0.000 0.218 117 A C 1.891 179.298 177.584 -0.294 0.000 1.175 117 A CA 1.791 53.318 52.037 -0.850 0.000 0.628 117 A CB -0.668 17.974 19.000 -0.597 0.000 0.814 117 A HN 0.582 nan 8.150 nan 0.000 0.444 118 E N 0.126 120.219 120.200 -0.180 0.000 2.051 118 E HA -0.030 4.320 4.350 0.001 0.000 0.192 118 E C 2.270 178.821 176.600 -0.083 0.000 0.991 118 E CA 1.444 57.788 56.400 -0.093 0.000 0.799 118 E CB -0.460 29.221 29.700 -0.031 0.000 0.748 118 E HN 0.567 nan 8.360 nan 0.000 0.449 119 A N 0.289 123.074 122.820 -0.058 0.000 1.898 119 A HA -0.148 4.173 4.320 0.001 0.000 0.216 119 A C 2.082 179.625 177.584 -0.068 0.000 1.181 119 A CA 1.227 53.241 52.037 -0.038 0.000 0.620 119 A CB -0.737 18.253 19.000 -0.016 0.000 0.819 119 A HN 0.330 nan 8.150 nan 0.000 0.442 120 F N 0.932 120.732 119.950 -0.250 0.000 2.051 120 F HA -0.139 4.389 4.527 0.001 0.000 0.296 120 F C 1.981 177.622 175.800 -0.266 0.000 1.122 120 F CA 1.680 59.499 58.000 -0.301 0.000 1.201 120 F CB -0.453 38.374 39.000 -0.288 0.000 0.978 120 F HN 0.171 nan 8.300 nan 0.000 0.472 121 I N 0.231 120.485 120.570 -0.527 0.000 2.286 121 I HA -0.266 3.904 4.170 0.001 0.000 0.248 121 I C 2.105 177.998 176.117 -0.373 0.000 1.115 121 I CA 1.841 62.789 61.300 -0.587 0.000 1.392 121 I CB -0.692 37.096 38.000 -0.354 0.000 1.065 121 I HN 0.212 nan 8.210 nan 0.000 0.418 122 D N 1.086 121.350 120.400 -0.227 0.000 2.123 122 D HA -0.151 4.489 4.640 0.001 0.000 0.196 122 D C 2.211 178.455 176.300 -0.094 0.000 0.992 122 D CA 1.648 55.572 54.000 -0.128 0.000 0.833 122 D CB -0.190 40.571 40.800 -0.065 0.000 0.954 122 D HN 0.268 nan 8.370 nan 0.000 0.455 123 G N -0.123 108.622 108.800 -0.092 0.000 2.422 123 G HA2 -0.200 3.760 3.960 0.001 0.000 0.218 123 G HA3 -0.200 3.760 3.960 0.001 0.000 0.218 123 G C 1.387 176.312 174.900 0.043 0.000 1.146 123 G CA 0.532 45.684 45.100 0.087 0.000 0.769 123 G HN 0.212 nan 8.290 nan 0.000 0.547 124 M N 1.166 120.607 119.600 -0.266 0.000 2.686 124 M HA 0.071 4.551 4.480 0.001 0.000 0.246 124 M C 1.783 177.989 176.300 -0.156 0.000 1.096 124 M CA 0.553 55.693 55.300 -0.265 0.000 1.076 124 M CB -0.146 32.105 32.600 -0.582 0.000 1.504 124 M HN 0.292 nan 8.290 nan 0.000 0.524 125 V N -4.259 115.584 119.914 -0.118 0.000 3.166 125 V HA 0.636 4.757 4.120 0.001 0.000 0.332 125 V C 0.904 176.974 176.094 -0.040 0.000 1.434 125 V CA 0.273 62.518 62.300 -0.093 0.000 1.121 125 V CB -0.186 31.562 31.823 -0.125 0.000 1.062 125 V HN 0.510 nan 8.190 nan 0.000 0.489 126 G N -0.340 108.461 108.800 0.002 0.000 2.132 126 G HA2 -0.098 3.862 3.960 0.001 0.000 0.234 126 G HA3 -0.098 3.862 3.960 0.001 0.000 0.234 126 G C 0.609 175.514 174.900 0.009 0.000 0.989 126 G CA 0.151 45.257 45.100 0.010 0.000 0.676 126 G HN 1.426 nan 8.290 nan 0.000 0.522 127 G N -0.874 107.935 108.800 0.016 0.000 2.588 127 G HA2 0.461 4.421 3.960 0.001 0.000 0.278 127 G HA3 0.461 4.421 3.960 0.001 0.000 0.278 127 G C 0.661 175.584 174.900 0.038 0.000 1.307 127 G CA 0.500 45.609 45.100 0.015 0.000 1.016 127 G HN 0.065 nan 8.290 nan 0.000 0.503 128 D N -0.360 120.059 120.400 0.033 0.000 2.194 128 D HA -0.043 4.597 4.640 0.001 0.000 0.204 128 D C 0.938 177.284 176.300 0.075 0.000 0.964 128 D CA 0.715 54.737 54.000 0.038 0.000 0.846 128 D CB 0.020 40.836 40.800 0.026 0.000 0.962 128 D HN 0.448 nan 8.370 nan 0.000 0.490 129 N N -0.254 118.501 118.700 0.093 0.000 2.366 129 N HA 0.180 4.920 4.740 0.001 0.000 0.277 129 N C -0.346 175.333 175.510 0.282 0.000 1.275 129 N CA -0.424 52.709 53.050 0.138 0.000 0.964 129 N CB 0.631 39.169 38.487 0.085 0.000 1.167 129 N HN 0.138 nan 8.380 nan 0.000 0.568 130 W N -0.754 120.532 121.300 -0.024 0.000 3.800 130 W HA 0.436 5.096 4.660 0.001 0.000 0.299 130 W C -2.226 174.278 176.519 -0.025 0.000 1.231 130 W CA -0.599 56.734 57.345 -0.020 0.000 1.232 130 W CB 1.178 30.628 29.460 -0.016 0.000 1.291 130 W HN 0.429 nan 8.180 nan 0.000 0.514 131 L N 9.129 130.065 121.223 -0.478 0.000 2.487 131 L HA 0.339 4.679 4.340 0.001 0.000 0.261 131 L C -2.206 174.395 176.870 -0.449 0.000 1.223 131 L CA -1.224 53.374 54.840 -0.403 0.000 0.883 131 L CB 1.300 43.191 42.059 -0.281 0.000 1.065 131 L HN 0.115 nan 8.230 nan 0.000 0.488 132 P HA 0.046 nan 4.420 nan 0.000 0.231 132 P C -0.052 177.102 177.300 -0.243 0.000 1.756 132 P CA 0.095 62.956 63.100 -0.398 0.000 0.990 132 P CB -0.114 31.438 31.700 -0.247 0.000 1.973 133 V N -0.091 119.613 119.914 -0.350 0.000 2.267 133 V HA 0.167 4.287 4.120 0.001 0.000 0.254 133 V C 1.566 177.424 176.094 -0.394 0.000 1.144 133 V CA -0.026 62.052 62.300 -0.370 0.000 0.992 133 V CB -0.277 31.293 31.823 -0.422 0.000 1.199 133 V HN 0.252 nan 8.190 nan 0.000 0.493 134 S N 2.566 118.158 115.700 -0.180 0.000 2.474 134 S HA -0.007 4.463 4.470 0.001 0.000 0.235 134 S C 0.919 175.487 174.600 -0.054 0.000 0.997 134 S CA 0.666 58.823 58.200 -0.071 0.000 0.949 134 S CB -0.550 62.657 63.200 0.011 0.000 0.766 134 S HN 1.207 nan 8.310 nan 0.000 0.517 135 T N -3.095 111.401 114.554 -0.097 0.000 2.883 135 T HA 0.534 4.885 4.350 0.001 0.000 0.301 135 T C -2.768 171.861 174.700 -0.117 0.000 1.158 135 T CA -1.651 60.410 62.100 -0.065 0.000 1.007 135 T CB 1.883 70.732 68.868 -0.032 0.000 1.186 135 T HN -0.176 nan 8.240 nan 0.000 0.499 136 P HA -0.021 nan 4.420 nan 0.000 0.220 136 P C 0.910 178.127 177.300 -0.138 0.000 1.148 136 P CA 1.039 64.052 63.100 -0.145 0.000 0.803 136 P CB 0.225 31.848 31.700 -0.129 0.000 0.782 137 E N 0.675 120.818 120.200 -0.095 0.000 2.110 137 E HA -0.168 4.182 4.350 0.001 0.000 0.193 137 E C 1.999 178.551 176.600 -0.081 0.000 0.988 137 E CA 1.223 57.577 56.400 -0.077 0.000 0.804 137 E CB -0.677 28.993 29.700 -0.049 0.000 0.745 137 E HN 0.471 nan 8.360 nan 0.000 0.458 138 E N -0.465 119.680 120.200 -0.092 0.000 2.208 138 E HA -0.073 4.278 4.350 0.001 0.000 0.193 138 E C 1.771 178.309 176.600 -0.104 0.000 0.988 138 E CA 1.210 57.559 56.400 -0.086 0.000 0.828 138 E CB 0.016 29.657 29.700 -0.097 0.000 0.763 138 E HN 0.168 nan 8.360 nan 0.000 0.478 139 T N 1.395 115.839 114.554 -0.183 0.000 2.737 139 T HA -0.073 4.277 4.350 0.001 0.000 0.265 139 T C 1.979 176.580 174.700 -0.166 0.000 1.038 139 T CA 0.711 62.651 62.100 -0.267 0.000 1.144 139 T CB -0.118 68.441 68.868 -0.515 0.000 0.866 139 T HN 0.097 nan 8.240 nan 0.000 0.434 140 I N 1.414 121.890 120.570 -0.156 0.000 2.208 140 I HA -0.215 3.955 4.170 0.001 0.000 0.245 140 I C 2.908 178.979 176.117 -0.078 0.000 1.097 140 I CA 1.121 62.349 61.300 -0.120 0.000 1.363 140 I CB -0.476 37.462 38.000 -0.105 0.000 1.051 140 I HN 0.199 nan 8.210 nan 0.000 0.413 141 A N 0.718 123.509 122.820 -0.048 0.000 1.883 141 A HA -0.288 4.032 4.320 0.001 0.000 0.217 141 A C 2.238 179.824 177.584 0.004 0.000 1.186 141 A CA 1.687 53.711 52.037 -0.022 0.000 0.624 141 A CB -1.064 17.932 19.000 -0.006 0.000 0.822 141 A HN 0.471 nan 8.150 nan 0.000 0.444 142 F N 1.032 120.904 119.950 -0.129 0.000 2.171 142 F HA -0.010 4.517 4.527 0.001 0.000 0.300 142 F C 2.113 177.828 175.800 -0.141 0.000 1.090 142 F CA 1.111 59.035 58.000 -0.127 0.000 1.293 142 F CB -0.250 38.665 39.000 -0.142 0.000 1.013 142 F HN 0.196 nan 8.300 nan 0.000 0.486 143 A N 0.301 123.009 122.820 -0.187 0.000 2.327 143 A HA 0.082 4.403 4.320 0.001 0.000 0.228 143 A C 2.111 179.567 177.584 -0.213 0.000 1.275 143 A CA 0.245 52.120 52.037 -0.271 0.000 0.875 143 A CB -1.055 17.839 19.000 -0.178 0.000 0.925 143 A HN 0.464 nan 8.150 nan 0.000 0.493 144 R N 0.416 120.805 120.500 -0.186 0.000 2.133 144 R HA -0.176 4.164 4.340 0.001 0.000 0.247 144 R C -0.007 176.212 176.300 -0.136 0.000 1.151 144 R CA 1.953 57.973 56.100 -0.134 0.000 0.971 144 R CB -0.033 30.202 30.300 -0.108 0.000 0.866 144 R HN 0.388 nan 8.270 nan 0.000 0.447 145 D N 0.170 120.462 120.400 -0.181 0.000 2.427 145 D HA -0.005 4.636 4.640 0.001 0.000 0.224 145 D C 1.390 177.611 176.300 -0.132 0.000 1.157 145 D CA 0.100 54.013 54.000 -0.146 0.000 0.828 145 D CB 0.255 40.967 40.800 -0.148 0.000 0.974 145 D HN 0.491 nan 8.370 nan 0.000 0.498 146 M N -0.825 118.688 119.600 -0.144 0.000 2.346 146 M HA -0.104 4.377 4.480 0.001 0.000 0.263 146 M C 1.778 178.071 176.300 -0.013 0.000 1.064 146 M CA 1.445 56.689 55.300 -0.094 0.000 1.083 146 M CB -0.332 32.207 32.600 -0.101 0.000 1.399 146 M HN -0.142 nan 8.290 nan 0.000 0.435 147 E N 1.814 121.984 120.200 -0.050 0.000 2.153 147 E HA -0.178 4.172 4.350 0.001 0.000 0.194 147 E C 1.594 178.138 176.600 -0.093 0.000 0.988 147 E CA 1.320 57.677 56.400 -0.072 0.000 0.811 147 E CB 0.011 29.659 29.700 -0.087 0.000 0.746 147 E HN 0.677 nan 8.360 nan 0.000 0.466 148 K N -0.277 120.095 120.400 -0.047 0.000 2.439 148 K HA -0.092 4.228 4.320 0.001 0.000 0.197 148 K C 1.602 178.235 176.600 0.055 0.000 1.041 148 K CA 0.542 56.807 56.287 -0.037 0.000 0.970 148 K CB -0.111 32.385 32.500 -0.007 0.000 0.773 148 K HN 0.396 nan 8.250 nan 0.000 0.479 149 W N 1.939 123.149 121.300 -0.150 0.000 3.139 149 W HA 0.201 4.861 4.660 0.001 0.000 0.260 149 W C 0.013 176.455 176.519 -0.127 0.000 1.312 149 W CA -0.251 57.017 57.345 -0.129 0.000 1.606 149 W CB 0.319 29.702 29.460 -0.128 0.000 1.118 149 W HN -0.105 nan 8.180 nan 0.000 0.675 150 A N 1.064 123.850 122.820 -0.056 0.000 2.483 150 A HA 0.184 4.504 4.320 0.001 0.000 0.238 150 A C 0.690 178.266 177.584 -0.014 0.000 1.070 150 A CA 0.746 52.736 52.037 -0.078 0.000 0.770 150 A CB 0.744 19.662 19.000 -0.137 0.000 1.008 150 A HN 0.498 nan 8.150 nan 0.000 0.497 151 V N -1.641 118.338 119.914 0.107 0.000 3.337 151 V HA 0.679 4.799 4.120 0.001 0.000 0.307 151 V C 0.260 176.501 176.094 0.245 0.000 1.505 151 V CA 0.598 63.001 62.300 0.172 0.000 1.072 151 V CB -0.887 30.900 31.823 -0.061 0.000 0.929 151 V HN 1.923 nan 8.190 nan 0.000 0.455 152 A N -0.039 122.999 122.820 0.364 0.000 2.604 152 A HA 0.656 4.977 4.320 0.001 0.000 0.295 152 A C -0.688 177.033 177.584 0.230 0.000 1.067 152 A CA -0.858 51.277 52.037 0.163 0.000 0.683 152 A CB 1.358 20.468 19.000 0.183 0.000 1.281 152 A HN 0.221 nan 8.150 nan 0.000 0.407 153 K N 0.977 121.402 120.400 0.042 0.000 2.319 153 K HA 0.309 4.630 4.320 0.001 0.000 0.265 153 K C -2.485 174.143 176.600 0.046 0.000 1.000 153 K CA -1.179 55.171 56.287 0.106 0.000 0.943 153 K CB 0.185 32.692 32.500 0.012 0.000 0.950 153 K HN 0.339 nan 8.250 nan 0.000 0.485 154 P HA -0.068 nan 4.420 nan 0.000 0.263 154 P C 0.374 177.514 177.300 -0.267 0.000 1.195 154 P CA 0.995 63.873 63.100 -0.371 0.000 0.762 154 P CB 0.512 31.814 31.700 -0.665 0.000 0.799 155 G N 2.845 111.588 108.800 -0.095 0.000 2.194 155 G HA2 -0.245 3.715 3.960 0.001 0.000 0.236 155 G HA3 -0.245 3.715 3.960 0.001 0.000 0.236 155 G C 0.902 175.901 174.900 0.164 0.000 0.987 155 G CA -0.010 45.218 45.100 0.213 0.000 0.635 155 G HN 0.520 nan 8.290 nan 0.000 0.520 156 E N -0.438 119.825 120.200 0.104 0.000 2.127 156 E HA 0.179 4.529 4.350 0.001 0.000 0.191 156 E C 1.512 178.161 176.600 0.081 0.000 0.964 156 E CA 0.256 56.708 56.400 0.088 0.000 0.832 156 E CB 0.332 30.066 29.700 0.056 0.000 0.790 156 E HN 0.376 nan 8.360 nan 0.000 0.465 157 R N -0.088 120.457 120.500 0.076 0.000 2.892 157 R HA 0.401 4.742 4.340 0.001 0.000 0.265 157 R C -1.284 175.017 176.300 0.003 0.000 1.025 157 R CA -0.772 55.317 56.100 -0.017 0.000 0.982 157 R CB 1.542 31.761 30.300 -0.134 0.000 1.185 157 R HN -0.051 nan 8.270 nan 0.000 0.484 158 F N 1.537 121.305 119.950 -0.304 0.000 2.444 158 F HA 0.508 5.035 4.527 0.001 0.000 0.342 158 F C -1.517 174.033 175.800 -0.417 0.000 1.121 158 F CA -0.680 57.207 58.000 -0.188 0.000 0.997 158 F CB 0.776 39.730 39.000 -0.077 0.000 1.130 158 F HN 0.289 nan 8.300 nan 0.000 0.454 159 F N 6.592 126.196 119.950 -0.576 0.000 2.671 159 F HA 0.206 4.733 4.527 0.001 0.000 0.332 159 F C -1.072 174.332 175.800 -0.659 0.000 1.189 159 F CA -1.076 56.684 58.000 -0.400 0.000 0.988 159 F CB 0.719 39.652 39.000 -0.111 0.000 1.258 159 F HN 0.380 nan 8.300 nan 0.000 0.471 160 Y N 4.780 124.682 120.300 -0.663 0.000 2.770 160 Y HA 0.288 4.838 4.550 0.000 0.000 0.342 160 Y C -0.749 174.983 175.900 -0.280 0.000 1.221 160 Y CA 0.138 57.797 58.100 -0.735 0.000 1.560 160 Y CB 0.273 38.487 38.460 -0.410 0.000 1.213 160 Y HN 0.499 nan 8.280 nan 0.000 0.525 161 L N 7.376 128.309 121.223 -0.483 0.000 2.377 161 L HA 0.405 4.745 4.340 0.001 0.000 0.270 161 L C 0.397 177.235 176.870 -0.054 0.000 0.991 161 L CA -0.222 54.559 54.840 -0.099 0.000 0.851 161 L CB 0.777 42.873 42.059 0.061 0.000 1.218 161 L HN 0.664 nan 8.230 nan 0.000 0.420 162 N N 1.643 120.336 118.700 -0.013 0.000 2.120 162 N HA -0.149 4.591 4.740 0.001 0.000 0.188 162 N C 1.024 176.661 175.510 0.213 0.000 1.024 162 N CA 1.851 54.978 53.050 0.128 0.000 0.852 162 N CB 0.107 38.737 38.487 0.238 0.000 1.003 162 N HN 0.720 nan 8.380 nan 0.000 0.424 163 T N 0.339 114.999 114.554 0.177 0.000 2.778 163 T HA -0.119 4.231 4.350 0.001 0.000 0.269 163 T C 1.874 176.578 174.700 0.006 0.000 1.050 163 T CA 1.346 63.453 62.100 0.011 0.000 1.137 163 T CB -0.638 68.208 68.868 -0.038 0.000 0.860 163 T HN 0.413 nan 8.240 nan 0.000 0.468 164 G N -0.253 108.582 108.800 0.058 0.000 2.440 164 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 164 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 164 G C 1.222 176.094 174.900 -0.046 0.000 1.154 164 G CA 0.565 45.673 45.100 0.014 0.000 0.767 164 G HN 0.530 nan 8.290 nan 0.000 0.552 165 Y N -0.042 120.223 120.300 -0.059 0.000 2.457 165 Y HA 0.034 4.585 4.550 0.000 0.000 0.292 165 Y C 2.895 178.729 175.900 -0.109 0.000 1.125 165 Y CA 0.204 58.264 58.100 -0.066 0.000 1.254 165 Y CB 0.266 38.721 38.460 -0.008 0.000 1.012 165 Y HN 0.055 nan 8.280 nan 0.000 0.555 166 V N -0.018 119.899 119.914 0.006 0.000 2.427 166 V HA -0.299 3.821 4.120 0.001 0.000 0.248 166 V C 2.083 178.089 176.094 -0.146 0.000 1.051 166 V CA 1.564 63.803 62.300 -0.102 0.000 1.048 166 V CB -0.522 31.216 31.823 -0.141 0.000 0.666 166 V HN 0.417 nan 8.190 nan 0.000 0.456 167 L N -0.929 120.216 121.223 -0.130 0.000 2.156 167 L HA -0.102 4.238 4.340 0.001 0.000 0.208 167 L C 2.301 179.075 176.870 -0.161 0.000 1.095 167 L CA 1.184 55.946 54.840 -0.130 0.000 0.770 167 L CB -0.353 41.641 42.059 -0.107 0.000 0.914 167 L HN 0.307 nan 8.230 nan 0.000 0.439 168 L N -0.700 120.393 121.223 -0.216 0.000 2.141 168 L HA -0.088 4.252 4.340 0.001 0.000 0.209 168 L C 2.619 179.371 176.870 -0.196 0.000 1.094 168 L CA 1.093 55.780 54.840 -0.256 0.000 0.763 168 L CB -0.930 40.891 42.059 -0.396 0.000 0.908 168 L HN 0.283 nan 8.230 nan 0.000 0.437 169 G N 0.166 108.834 108.800 -0.220 0.000 2.421 169 G HA2 -0.317 3.643 3.960 0.001 0.000 0.216 169 G HA3 -0.317 3.643 3.960 0.001 0.000 0.216 169 G C 1.638 176.458 174.900 -0.133 0.000 1.171 169 G CA 0.853 45.788 45.100 -0.274 0.000 0.775 169 G HN 0.180 nan 8.290 nan 0.000 0.543 170 K N 0.688 121.006 120.400 -0.136 0.000 2.097 170 K HA 0.085 4.405 4.320 0.001 0.000 0.206 170 K C 2.316 178.863 176.600 -0.088 0.000 1.049 170 K CA 0.863 57.097 56.287 -0.089 0.000 0.933 170 K CB -0.498 31.954 32.500 -0.080 0.000 0.717 170 K HN 0.393 nan 8.250 nan 0.000 0.442 171 I N 0.197 120.686 120.570 -0.135 0.000 2.394 171 I HA -0.232 3.939 4.170 0.001 0.000 0.251 171 I C 1.982 177.948 176.117 -0.253 0.000 1.136 171 I CA 1.014 62.187 61.300 -0.212 0.000 1.425 171 I CB -0.166 37.640 38.000 -0.323 0.000 1.079 171 I HN 0.131 nan 8.210 nan 0.000 0.425 172 I N 0.513 120.962 120.570 -0.202 0.000 2.315 172 I HA -0.238 3.932 4.170 0.001 0.000 0.248 172 I C 2.364 178.355 176.117 -0.210 0.000 1.117 172 I CA 1.361 62.511 61.300 -0.251 0.000 1.404 172 I CB -0.316 37.594 38.000 -0.151 0.000 1.071 172 I HN 0.239 nan 8.210 nan 0.000 0.419 173 E N 0.702 120.846 120.200 -0.093 0.000 2.106 173 E HA -0.254 4.096 4.350 0.001 0.000 0.192 173 E C 2.010 178.582 176.600 -0.046 0.000 0.984 173 E CA 0.907 57.279 56.400 -0.047 0.000 0.806 173 E CB -0.032 29.666 29.700 -0.003 0.000 0.750 173 E HN 0.203 nan 8.360 nan 0.000 0.458 174 K N 1.347 121.721 120.400 -0.043 0.000 2.002 174 K HA -0.130 4.191 4.320 0.001 0.000 0.209 174 K C 1.976 178.576 176.600 0.000 0.000 1.048 174 K CA 1.292 57.582 56.287 0.005 0.000 0.930 174 K CB -0.582 31.958 32.500 0.067 0.000 0.714 174 K HN -0.041 nan 8.250 nan 0.000 0.438 175 V N 1.074 120.950 119.914 -0.064 0.000 2.307 175 V HA -0.225 3.896 4.120 0.001 0.000 0.245 175 V C 2.429 178.481 176.094 -0.070 0.000 1.045 175 V CA 2.142 64.402 62.300 -0.067 0.000 1.024 175 V CB -0.805 30.906 31.823 -0.186 0.000 0.651 175 V HN 0.617 nan 8.190 nan 0.000 0.449 176 S N -0.142 115.481 115.700 -0.128 0.000 2.414 176 S HA 0.151 4.622 4.470 0.001 0.000 0.227 176 S C 1.815 176.422 174.600 0.011 0.000 1.022 176 S CA 1.378 59.536 58.200 -0.070 0.000 0.958 176 S CB 0.382 63.483 63.200 -0.165 0.000 0.797 176 S HN 1.231 nan 8.310 nan 0.000 0.493 177 G N 0.258 109.060 108.800 0.002 0.000 2.213 177 G HA2 -0.224 3.737 3.960 0.001 0.000 0.236 177 G HA3 -0.224 3.737 3.960 0.001 0.000 0.236 177 G C 0.240 175.159 174.900 0.033 0.000 0.991 177 G CA 0.352 45.465 45.100 0.021 0.000 0.629 177 G HN 1.611 nan 8.290 nan 0.000 0.517 178 V N -0.968 118.976 119.914 0.050 0.000 3.204 178 V HA 0.952 5.072 4.120 0.001 0.000 0.316 178 V C 0.789 176.918 176.094 0.059 0.000 1.160 178 V CA 0.045 62.383 62.300 0.062 0.000 1.044 178 V CB 1.347 33.225 31.823 0.093 0.000 1.136 178 V HN 1.512 nan 8.190 nan 0.000 0.455 179 S N -0.113 115.624 115.700 0.061 0.000 2.576 179 S HA 0.211 4.681 4.470 0.001 0.000 0.276 179 S C 0.719 175.361 174.600 0.069 0.000 1.339 179 S CA 0.421 58.660 58.200 0.065 0.000 1.039 179 S CB 0.268 63.511 63.200 0.072 0.000 0.902 179 S HN 1.176 nan 8.310 nan 0.000 0.516 180 Y N 2.562 122.828 120.300 -0.057 0.000 2.102 180 Y HA -0.232 4.319 4.550 0.000 0.000 0.280 180 Y C 2.005 177.816 175.900 -0.149 0.000 1.178 180 Y CA 2.545 60.594 58.100 -0.084 0.000 1.146 180 Y CB -0.711 37.666 38.460 -0.137 0.000 0.968 180 Y HN 0.849 nan 8.280 nan 0.000 0.504 181 E N 0.091 120.072 120.200 -0.364 0.000 2.118 181 E HA -0.232 4.118 4.350 0.001 0.000 0.195 181 E C 2.078 178.516 176.600 -0.270 0.000 0.992 181 E CA 1.526 57.507 56.400 -0.699 0.000 0.804 181 E CB -0.235 29.077 29.700 -0.648 0.000 0.741 181 E HN 0.708 nan 8.360 nan 0.000 0.458 182 E N -0.231 119.924 120.200 -0.074 0.000 2.047 182 E HA -0.227 4.124 4.350 0.001 0.000 0.191 182 E C 1.876 178.467 176.600 -0.015 0.000 0.987 182 E CA 0.948 57.356 56.400 0.013 0.000 0.799 182 E CB -0.386 29.347 29.700 0.055 0.000 0.752 182 E HN 0.377 nan 8.360 nan 0.000 0.449 183 Y N 0.623 120.844 120.300 -0.131 0.000 2.128 183 Y HA -0.207 4.344 4.550 0.000 0.000 0.284 183 Y C 1.935 177.760 175.900 -0.126 0.000 1.154 183 Y CA 1.873 59.904 58.100 -0.116 0.000 1.149 183 Y CB -0.107 38.282 38.460 -0.118 0.000 0.976 183 Y HN 0.150 nan 8.280 nan 0.000 0.505 184 I N 0.580 121.079 120.570 -0.118 0.000 2.286 184 I HA -0.288 3.882 4.170 0.001 0.000 0.248 184 I C 2.348 178.448 176.117 -0.028 0.000 1.115 184 I CA 1.629 62.883 61.300 -0.077 0.000 1.392 184 I CB -1.166 36.762 38.000 -0.120 0.000 1.065 184 I HN 0.292 nan 8.210 nan 0.000 0.418 185 K N 0.903 121.288 120.400 -0.024 0.000 2.103 185 K HA -0.138 4.183 4.320 0.001 0.000 0.204 185 K C 1.987 178.561 176.600 -0.044 0.000 1.052 185 K CA 0.973 57.262 56.287 0.004 0.000 0.945 185 K CB 0.246 32.780 32.500 0.057 0.000 0.722 185 K HN 0.063 nan 8.250 nan 0.000 0.443 186 K N 0.392 120.732 120.400 -0.099 0.000 2.211 186 K HA 0.020 4.340 4.320 0.001 0.000 0.201 186 K C 1.573 178.062 176.600 -0.186 0.000 1.052 186 K CA 0.743 56.956 56.287 -0.123 0.000 0.973 186 K CB 0.290 32.718 32.500 -0.119 0.000 0.766 186 K HN 0.055 nan 8.250 nan 0.000 0.466 187 K N 0.158 120.371 120.400 -0.311 0.000 2.367 187 K HA 0.264 4.585 4.320 0.001 0.000 0.194 187 K C 1.724 178.225 176.600 -0.166 0.000 1.027 187 K CA 0.286 56.371 56.287 -0.338 0.000 1.075 187 K CB 0.805 32.864 32.500 -0.736 0.000 0.845 187 K HN 0.146 nan 8.250 nan 0.000 0.529 188 I N -1.075 119.445 120.570 -0.083 0.000 3.859 188 I HA -0.014 4.156 4.170 0.001 0.000 0.266 188 I C 1.715 177.858 176.117 0.042 0.000 1.132 188 I CA -0.027 61.284 61.300 0.019 0.000 1.361 188 I CB 0.007 38.089 38.000 0.137 0.000 1.690 188 I HN -0.174 nan 8.210 nan 0.000 0.424 189 L N 1.303 122.552 121.223 0.043 0.000 1.970 189 L HA -0.204 4.136 4.340 0.001 0.000 0.212 189 L C 2.471 179.336 176.870 -0.008 0.000 1.071 189 L CA 1.923 56.773 54.840 0.017 0.000 0.751 189 L CB -0.672 41.371 42.059 -0.027 0.000 0.889 189 L HN 0.278 nan 8.230 nan 0.000 0.432 190 E N 0.076 120.264 120.200 -0.020 0.000 2.031 190 E HA -0.192 4.158 4.350 0.001 0.000 0.193 190 E C -0.600 175.987 176.600 -0.023 0.000 0.994 190 E CA 1.362 57.749 56.400 -0.022 0.000 0.800 190 E CB -1.082 28.603 29.700 -0.024 0.000 0.752 190 E HN 0.491 nan 8.360 nan 0.000 0.447 191 P HA -0.118 nan 4.420 nan 0.000 0.223 191 P C 0.809 178.093 177.300 -0.026 0.000 1.144 191 P CA 1.024 64.104 63.100 -0.033 0.000 0.783 191 P CB 0.155 31.827 31.700 -0.048 0.000 0.771 192 L N -1.499 119.717 121.223 -0.012 0.000 2.640 192 L HA 0.393 4.733 4.340 0.001 0.000 0.230 192 L C 1.602 178.471 176.870 -0.001 0.000 1.123 192 L CA 0.659 55.498 54.840 -0.003 0.000 0.900 192 L CB -1.015 41.062 42.059 0.031 0.000 1.146 192 L HN 0.072 nan 8.230 nan 0.000 0.484 193 G N 0.170 108.965 108.800 -0.009 0.000 2.179 193 G HA2 -0.354 3.607 3.960 0.001 0.000 0.257 193 G HA3 -0.354 3.607 3.960 0.001 0.000 0.257 193 G C 0.489 175.377 174.900 -0.020 0.000 1.010 193 G CA 0.333 45.426 45.100 -0.013 0.000 0.736 193 G HN 0.310 nan 8.290 nan 0.000 0.513 194 M N 0.615 120.199 119.600 -0.026 0.000 2.974 194 M HA 0.263 4.744 4.480 0.001 0.000 0.301 194 M C 1.170 177.400 176.300 -0.117 0.000 1.409 194 M CA -0.135 55.129 55.300 -0.060 0.000 1.515 194 M CB -0.015 32.559 32.600 -0.043 0.000 1.163 194 M HN 0.230 nan 8.290 nan 0.000 0.520 195 N N 0.491 119.128 118.700 -0.105 0.000 2.446 195 N HA 0.009 4.750 4.740 0.001 0.000 0.179 195 N C 0.667 176.032 175.510 -0.241 0.000 1.054 195 N CA 0.623 53.607 53.050 -0.110 0.000 0.905 195 N CB 0.360 38.827 38.487 -0.033 0.000 0.973 195 N HN 0.322 nan 8.380 nan 0.000 0.448 196 R N 0.239 120.544 120.500 -0.326 0.000 2.702 196 R HA 0.298 4.638 4.340 0.001 0.000 0.314 196 R C -0.541 175.229 176.300 -0.883 0.000 1.152 196 R CA 0.016 55.796 56.100 -0.534 0.000 1.097 196 R CB 0.119 30.300 30.300 -0.199 0.000 1.343 196 R HN -0.005 nan 8.270 nan 0.000 0.575 197 S N 1.065 116.198 115.700 -0.944 0.000 2.474 197 S HA 0.580 5.050 4.470 0.001 0.000 0.321 197 S C -0.998 173.087 174.600 -0.858 0.000 1.080 197 S CA -0.484 57.252 58.200 -0.774 0.000 1.106 197 S CB 0.763 63.669 63.200 -0.491 0.000 0.984 197 S HN 0.139 nan 8.310 nan 0.000 0.464 198 Y N 0.307 120.387 120.300 -0.367 0.000 2.634 198 Y HA 0.609 5.159 4.550 0.001 0.000 0.340 198 Y C 0.113 175.666 175.900 -0.579 0.000 1.058 198 Y CA -1.293 56.596 58.100 -0.350 0.000 1.081 198 Y CB 0.696 39.051 38.460 -0.175 0.000 1.295 198 Y HN 0.551 nan 8.280 nan 0.000 0.487 199 F N -1.406 118.419 119.950 -0.208 0.000 2.640 199 F HA 0.349 4.876 4.527 0.000 0.000 0.285 199 F C -0.198 175.405 175.800 -0.328 0.000 1.031 199 F CA -0.392 57.370 58.000 -0.398 0.000 1.240 199 F CB 0.328 38.889 39.000 -0.731 0.000 1.011 199 F HN 0.179 nan 8.300 nan 0.000 0.656 200 F N 1.737 121.811 119.950 0.207 0.000 2.410 200 F HA 0.274 4.801 4.527 0.001 0.000 0.348 200 F C 1.537 177.224 175.800 -0.189 0.000 1.106 200 F CA -1.055 56.949 58.000 0.006 0.000 1.163 200 F CB 0.682 39.671 39.000 -0.018 0.000 1.129 200 F HN -0.168 nan 8.300 nan 0.000 0.516 201 K N 1.585 121.809 120.400 -0.293 0.000 2.103 201 K HA -0.231 4.089 4.320 0.001 0.000 0.207 201 K C 1.322 177.774 176.600 -0.247 0.000 1.048 201 K CA 2.034 57.936 56.287 -0.641 0.000 0.930 201 K CB 0.113 32.015 32.500 -0.996 0.000 0.716 201 K HN 0.669 nan 8.250 nan 0.000 0.444 202 E N 0.857 120.968 120.200 -0.150 0.000 2.130 202 E HA -0.197 4.153 4.350 0.001 0.000 0.196 202 E C 1.718 178.234 176.600 -0.140 0.000 0.998 202 E CA 1.892 58.218 56.400 -0.123 0.000 0.806 202 E CB -0.031 29.598 29.700 -0.118 0.000 0.738 202 E HN 0.516 nan 8.360 nan 0.000 0.459 203 E N -0.066 120.031 120.200 -0.171 0.000 2.190 203 E HA -0.009 4.341 4.350 0.001 0.000 0.191 203 E C 2.066 178.360 176.600 -0.509 0.000 0.978 203 E CA 0.550 56.738 56.400 -0.353 0.000 0.839 203 E CB 0.194 29.615 29.700 -0.464 0.000 0.787 203 E HN 0.058 nan 8.360 nan 0.000 0.473 204 V N 2.868 122.554 119.914 -0.379 0.000 2.270 204 V HA -0.252 3.868 4.120 0.001 0.000 0.245 204 V C 2.389 178.413 176.094 -0.117 0.000 1.043 204 V CA 2.240 64.395 62.300 -0.240 0.000 1.014 204 V CB -0.677 31.123 31.823 -0.037 0.000 0.645 204 V HN 0.384 nan 8.190 nan 0.000 0.447 205 E N -0.090 120.066 120.200 -0.074 0.000 2.515 205 E HA -0.194 4.156 4.350 0.001 0.000 0.201 205 E C 1.728 178.298 176.600 -0.051 0.000 1.071 205 E CA 0.699 57.080 56.400 -0.032 0.000 0.880 205 E CB -0.102 29.591 29.700 -0.012 0.000 0.828 205 E HN 0.422 nan 8.360 nan 0.000 0.540 206 K N 0.924 121.269 120.400 -0.092 0.000 2.284 206 K HA 0.040 4.360 4.320 0.001 0.000 0.198 206 K C 0.685 177.248 176.600 -0.062 0.000 1.048 206 K CA 0.108 56.348 56.287 -0.078 0.000 0.987 206 K CB -0.006 32.432 32.500 -0.103 0.000 0.800 206 K HN 0.230 nan 8.250 nan 0.000 0.486 207 D N 1.847 122.203 120.400 -0.074 0.000 2.382 207 D HA -0.059 4.582 4.640 0.001 0.000 0.240 207 D C 0.804 177.101 176.300 -0.005 0.000 1.146 207 D CA 0.377 54.364 54.000 -0.022 0.000 0.897 207 D CB 1.059 41.870 40.800 0.018 0.000 1.197 207 D HN 0.101 nan 8.370 nan 0.000 0.432 208 K N 1.043 121.447 120.400 0.007 0.000 2.367 208 K HA 0.068 4.388 4.320 0.001 0.000 0.194 208 K C 0.207 176.811 176.600 0.007 0.000 1.027 208 K CA -0.042 56.250 56.287 0.007 0.000 1.075 208 K CB 0.649 33.154 32.500 0.008 0.000 0.845 208 K HN 0.049 nan 8.250 nan 0.000 0.529 209 D N 1.824 122.228 120.400 0.006 0.000 2.749 209 D HA 0.176 4.816 4.640 0.001 0.000 0.338 209 D C -1.367 174.910 176.300 -0.038 0.000 1.236 209 D CA -0.343 53.652 54.000 -0.008 0.000 0.845 209 D CB 0.924 41.722 40.800 -0.004 0.000 1.080 209 D HN -0.054 nan 8.370 nan 0.000 0.497 210 V N 0.857 120.748 119.914 -0.040 0.000 2.628 210 V HA 0.772 4.892 4.120 0.001 0.000 0.306 210 V C 0.514 176.555 176.094 -0.088 0.000 1.045 210 V CA -1.164 61.090 62.300 -0.077 0.000 0.905 210 V CB 1.659 33.466 31.823 -0.027 0.000 0.997 210 V HN 0.416 nan 8.190 nan 0.000 0.436 211 A N 4.473 127.181 122.820 -0.186 0.000 2.327 211 A HA 0.777 5.097 4.320 0.001 0.000 0.283 211 A C -0.306 177.370 177.584 0.153 0.000 1.127 211 A CA -0.397 51.590 52.037 -0.083 0.000 0.810 211 A CB 0.724 19.503 19.000 -0.369 0.000 1.066 211 A HN 0.879 nan 8.150 nan 0.000 0.492 212 M N 2.897 122.569 119.600 0.120 0.000 2.233 212 M HA 0.555 5.035 4.480 0.001 0.000 0.355 212 M C 0.496 176.628 176.300 -0.281 0.000 1.191 212 M CA -0.484 54.788 55.300 -0.047 0.000 1.101 212 M CB 0.744 33.239 32.600 -0.174 0.000 1.592 212 M HN 0.716 nan 8.290 nan 0.000 0.461 213 G N 3.503 112.011 108.800 -0.488 0.000 2.569 213 G HA2 0.440 4.401 3.960 0.001 0.000 0.249 213 G HA3 0.440 4.401 3.960 0.001 0.000 0.249 213 G C -1.647 172.784 174.900 -0.782 0.000 1.216 213 G CA -0.188 44.402 45.100 -0.850 0.000 0.845 213 G HN 0.699 nan 8.290 nan 0.000 0.568 214 Y N -1.001 119.157 120.300 -0.238 0.000 2.513 214 Y HA 0.532 5.083 4.550 0.001 0.000 0.340 214 Y C 0.015 175.847 175.900 -0.115 0.000 1.055 214 Y CA -0.727 57.300 58.100 -0.123 0.000 1.020 214 Y CB 2.344 40.771 38.460 -0.055 0.000 1.301 214 Y HN 0.358 nan 8.280 nan 0.000 0.453 215 I N 3.389 124.010 120.570 0.084 0.000 2.582 215 I HA 0.296 4.466 4.170 0.001 0.000 0.292 215 I C -1.387 174.752 176.117 0.037 0.000 1.066 215 I CA -0.996 60.317 61.300 0.021 0.000 1.053 215 I CB 2.104 40.085 38.000 -0.031 0.000 1.241 215 I HN 0.334 nan 8.210 nan 0.000 0.421 216 L N 6.431 127.664 121.223 0.017 0.000 2.281 216 L HA 0.279 4.619 4.340 0.001 0.000 0.285 216 L C -0.108 176.761 176.870 -0.001 0.000 1.074 216 L CA -0.016 54.830 54.840 0.008 0.000 0.817 216 L CB 0.490 42.550 42.059 0.001 0.000 1.168 216 L HN 0.556 nan 8.230 nan 0.000 0.434 217 D N 2.831 123.231 120.400 -0.001 0.000 2.414 217 D HA 0.047 4.687 4.640 0.001 0.000 0.251 217 D C 0.849 177.143 176.300 -0.009 0.000 1.252 217 D CA -0.158 53.838 54.000 -0.006 0.000 0.999 217 D CB 0.480 41.277 40.800 -0.005 0.000 1.093 217 D HN 0.567 nan 8.370 nan 0.000 0.515 218 K N -0.918 119.476 120.400 -0.011 0.000 2.360 218 K HA -0.158 4.162 4.320 0.001 0.000 0.201 218 K C 1.148 177.740 176.600 -0.013 0.000 1.046 218 K CA 1.115 57.395 56.287 -0.012 0.000 0.945 218 K CB -0.045 32.447 32.500 -0.013 0.000 0.750 218 K HN 0.229 nan 8.250 nan 0.000 0.464 219 E N 0.034 120.227 120.200 -0.012 0.000 2.478 219 E HA 0.102 4.453 4.350 0.001 0.000 0.194 219 E C 0.784 177.376 176.600 -0.013 0.000 1.045 219 E CA 0.797 57.190 56.400 -0.012 0.000 0.868 219 E CB 0.546 30.240 29.700 -0.011 0.000 0.885 219 E HN 0.566 nan 8.360 nan 0.000 0.505 220 G N 0.846 109.639 108.800 -0.012 0.000 2.157 220 G HA2 -0.319 3.642 3.960 0.001 0.000 0.239 220 G HA3 -0.319 3.642 3.960 0.001 0.000 0.239 220 G C 0.038 174.929 174.900 -0.016 0.000 0.982 220 G CA 0.152 45.244 45.100 -0.014 0.000 0.650 220 G HN 0.193 nan 8.290 nan 0.000 0.527 221 R N -0.375 120.118 120.500 -0.011 0.000 2.404 221 R HA 0.685 5.026 4.340 0.001 0.000 0.291 221 R C 0.463 176.762 176.300 -0.000 0.000 1.025 221 R CA -0.571 55.523 56.100 -0.010 0.000 0.991 221 R CB 1.003 31.300 30.300 -0.005 0.000 1.053 221 R HN 0.202 nan 8.270 nan 0.000 0.479 222 L N 3.058 124.275 121.223 -0.009 0.000 2.283 222 L HA 0.262 4.602 4.340 0.001 0.000 0.287 222 L C -0.656 176.285 176.870 0.118 0.000 1.073 222 L CA -0.590 54.260 54.840 0.017 0.000 0.822 222 L CB 0.922 42.905 42.059 -0.127 0.000 1.186 222 L HN 0.325 nan 8.230 nan 0.000 0.436 223 V N 5.977 125.980 119.914 0.149 0.000 2.370 223 V HA 0.342 4.462 4.120 0.001 0.000 0.279 223 V C -1.902 174.278 176.094 0.143 0.000 1.029 223 V CA -1.756 60.621 62.300 0.128 0.000 0.870 223 V CB 1.435 33.283 31.823 0.042 0.000 0.984 223 V HN 0.581 nan 8.190 nan 0.000 0.451 224 P HA 0.222 nan 4.420 nan 0.000 0.271 224 P C -1.080 176.091 177.300 -0.216 0.000 1.216 224 P CA -0.245 62.697 63.100 -0.264 0.000 0.771 224 P CB 0.939 32.523 31.700 -0.194 0.000 0.864 225 Q N 2.747 122.360 119.800 -0.313 0.000 2.263 225 Q HA 0.406 4.746 4.340 0.001 0.000 0.266 225 Q C -2.606 173.271 176.000 -0.205 0.000 1.002 225 Q CA -1.834 53.842 55.803 -0.210 0.000 0.790 225 Q CB 2.322 30.939 28.738 -0.201 0.000 1.272 225 Q HN 0.338 nan 8.270 nan 0.000 0.435 226 P HA 0.135 nan 4.420 nan 0.000 0.273 226 P C -0.316 177.007 177.300 0.038 0.000 1.250 226 P CA -0.460 62.658 63.100 0.030 0.000 0.793 226 P CB 0.437 32.196 31.700 0.097 0.000 1.011 227 F N 2.874 122.820 119.950 -0.007 0.000 2.595 227 F HA 0.151 4.679 4.527 0.000 0.000 0.359 227 F C -1.606 173.995 175.800 -0.332 0.000 1.147 227 F CA -1.272 56.635 58.000 -0.155 0.000 1.341 227 F CB 0.128 38.818 39.000 -0.516 0.000 1.104 227 F HN 0.230 nan 8.300 nan 0.000 0.603 228 P HA 0.091 nan 4.420 nan 0.000 0.219 228 P C -1.357 175.827 177.300 -0.194 0.000 1.847 228 P CA -0.123 62.676 63.100 -0.502 0.000 1.059 228 P CB -0.592 30.743 31.700 -0.608 0.000 1.900 229 Y N 1.210 121.708 120.300 0.330 0.000 2.811 229 Y HA 0.248 4.798 4.550 0.001 0.000 0.334 229 Y C 2.082 178.186 175.900 0.340 0.000 1.247 229 Y CA 2.328 60.708 58.100 0.467 0.000 1.526 229 Y CB -0.039 38.644 38.460 0.372 0.000 1.284 229 Y HN 0.586 nan 8.280 nan 0.000 0.586 230 G N 1.469 110.540 108.800 0.451 0.000 3.345 230 G HA2 -0.167 3.794 3.960 0.001 0.000 0.199 230 G HA3 -0.167 3.794 3.960 0.001 0.000 0.199 230 G C -0.032 174.946 174.900 0.130 0.000 1.057 230 G CA -0.183 45.048 45.100 0.219 0.000 0.865 230 G HN 0.699 nan 8.290 nan 0.000 0.449 231 I N 1.751 122.446 120.570 0.209 0.000 2.519 231 I HA 0.708 4.878 4.170 0.001 0.000 0.287 231 I C 1.041 177.301 176.117 0.239 0.000 1.047 231 I CA 0.285 61.694 61.300 0.182 0.000 1.381 231 I CB 1.436 39.570 38.000 0.223 0.000 1.417 231 I HN 0.310 nan 8.210 nan 0.000 0.540 232 T N 1.515 116.154 114.554 0.143 0.000 3.212 232 T HA 0.318 4.669 4.350 0.001 0.000 0.157 232 T C 1.606 176.354 174.700 0.082 0.000 0.908 232 T CA 0.446 62.628 62.100 0.138 0.000 0.954 232 T CB -0.523 68.313 68.868 -0.054 0.000 1.709 232 T HN 0.612 nan 8.240 nan 0.000 0.335 233 A N 2.554 125.159 122.820 -0.359 0.000 2.070 233 A HA -0.031 4.289 4.320 0.001 0.000 0.220 233 A C 1.972 179.572 177.584 0.027 0.000 1.159 233 A CA 1.994 53.736 52.037 -0.491 0.000 0.656 233 A CB -0.978 17.498 19.000 -0.873 0.000 0.800 233 A HN 0.844 nan 8.150 nan 0.000 0.453 234 D N -2.125 118.325 120.400 0.084 0.000 2.346 234 D HA 0.231 4.871 4.640 0.001 0.000 0.206 234 D C 0.975 177.351 176.300 0.127 0.000 1.001 234 D CA 1.052 55.140 54.000 0.146 0.000 0.871 234 D CB -0.124 40.787 40.800 0.185 0.000 0.943 234 D HN 0.517 nan 8.370 nan 0.000 0.518 235 G N -0.437 108.459 108.800 0.161 0.000 4.152 235 G HA2 0.319 4.279 3.960 0.001 0.000 0.232 235 G HA3 0.319 4.279 3.960 0.001 0.000 0.232 235 G C 0.435 175.473 174.900 0.230 0.000 3.663 235 G CA -0.167 45.030 45.100 0.162 0.000 0.661 235 G HN 0.384 nan 8.290 nan 0.000 0.251 236 G N -0.086 108.878 108.800 0.273 0.000 3.377 236 G HA2 0.437 4.397 3.960 0.001 0.000 0.257 236 G HA3 0.437 4.397 3.960 0.001 0.000 0.257 236 G C 0.329 175.267 174.900 0.064 0.000 1.038 236 G CA -0.215 45.111 45.100 0.376 0.000 0.809 236 G HN 0.520 nan 8.290 nan 0.000 0.526 237 L N 1.316 122.414 121.223 -0.208 0.000 2.349 237 L HA 0.634 4.975 4.340 0.001 0.000 0.275 237 L C -0.632 175.916 176.870 -0.536 0.000 1.115 237 L CA -0.564 53.846 54.840 -0.718 0.000 0.820 237 L CB 1.114 42.605 42.059 -0.947 0.000 1.135 237 L HN -0.080 nan 8.230 nan 0.000 0.445 238 L N 4.672 125.538 121.223 -0.595 0.000 2.329 238 L HA 0.773 5.113 4.340 0.001 0.000 0.279 238 L C 0.108 176.755 176.870 -0.372 0.000 1.014 238 L CA 0.162 54.731 54.840 -0.451 0.000 0.814 238 L CB 1.723 43.502 42.059 -0.467 0.000 1.257 238 L HN 0.732 nan 8.230 nan 0.000 0.424 239 S N 0.095 115.649 115.700 -0.245 0.000 2.703 239 S HA 0.798 5.269 4.470 0.001 0.000 0.273 239 S C -1.335 173.239 174.600 -0.044 0.000 1.178 239 S CA -0.202 57.878 58.200 -0.200 0.000 0.838 239 S CB 1.395 64.457 63.200 -0.230 0.000 1.178 239 S HN 0.725 nan 8.310 nan 0.000 0.494 240 S N 0.212 115.899 115.700 -0.023 0.000 2.638 240 S HA 0.558 5.029 4.470 0.001 0.000 0.302 240 S C 1.324 175.969 174.600 0.074 0.000 1.096 240 S CA -0.080 58.163 58.200 0.073 0.000 0.953 240 S CB 0.829 64.052 63.200 0.039 0.000 1.107 240 S HN 1.478 nan 8.310 nan 0.000 0.503 241 V N -0.045 119.934 119.914 0.108 0.000 2.490 241 V HA -0.064 4.056 4.120 0.001 0.000 0.250 241 V C 1.969 178.112 176.094 0.082 0.000 1.061 241 V CA 1.339 63.697 62.300 0.097 0.000 1.064 241 V CB -1.424 30.465 31.823 0.110 0.000 0.670 241 V HN 0.815 nan 8.190 nan 0.000 0.461 242 L N 0.009 121.269 121.223 0.062 0.000 2.093 242 L HA -0.088 4.253 4.340 0.001 0.000 0.208 242 L C 2.420 179.313 176.870 0.040 0.000 1.085 242 L CA 1.899 56.766 54.840 0.045 0.000 0.755 242 L CB -0.678 41.397 42.059 0.026 0.000 0.904 242 L HN 0.320 nan 8.230 nan 0.000 0.435 243 D N -0.107 120.308 120.400 0.024 0.000 2.194 243 D HA -0.066 4.575 4.640 0.001 0.000 0.204 243 D C 2.314 178.656 176.300 0.070 0.000 0.964 243 D CA 0.805 54.813 54.000 0.013 0.000 0.846 243 D CB 0.090 40.857 40.800 -0.055 0.000 0.962 243 D HN 0.189 nan 8.370 nan 0.000 0.490 244 L N 0.014 121.292 121.223 0.092 0.000 2.376 244 L HA 0.030 4.370 4.340 0.001 0.000 0.219 244 L C 2.241 179.220 176.870 0.183 0.000 1.133 244 L CA 0.458 55.400 54.840 0.170 0.000 0.816 244 L CB -0.201 41.949 42.059 0.150 0.000 0.933 244 L HN -0.001 nan 8.230 nan 0.000 0.449 245 A N 0.507 123.400 122.820 0.121 0.000 1.897 245 A HA -0.175 4.146 4.320 0.001 0.000 0.215 245 A C 2.298 179.930 177.584 0.080 0.000 1.181 245 A CA 1.292 53.387 52.037 0.097 0.000 0.620 245 A CB -0.186 18.861 19.000 0.078 0.000 0.821 245 A HN 0.289 nan 8.150 nan 0.000 0.443 246 K N -1.697 118.752 120.400 0.082 0.000 2.097 246 K HA -0.146 4.174 4.320 0.001 0.000 0.206 246 K C 1.953 178.598 176.600 0.077 0.000 1.049 246 K CA 1.593 57.915 56.287 0.058 0.000 0.933 246 K CB -0.346 32.185 32.500 0.051 0.000 0.717 246 K HN 0.574 nan 8.250 nan 0.000 0.442 247 Y N 1.719 122.006 120.300 -0.022 0.000 2.163 247 Y HA -0.136 4.414 4.550 0.001 0.000 0.288 247 Y C 1.780 177.663 175.900 -0.028 0.000 1.136 247 Y CA 1.233 59.304 58.100 -0.050 0.000 1.147 247 Y CB -0.234 38.222 38.460 -0.007 0.000 0.987 247 Y HN -0.089 nan 8.280 nan 0.000 0.509 248 L N 0.267 121.501 121.223 0.019 0.000 2.083 248 L HA -0.231 4.109 4.340 0.001 0.000 0.209 248 L C 2.593 179.361 176.870 -0.170 0.000 1.083 248 L CA 1.758 56.520 54.840 -0.130 0.000 0.752 248 L CB -0.572 41.469 42.059 -0.030 0.000 0.899 248 L HN 0.164 nan 8.230 nan 0.000 0.433 249 K N 0.344 120.691 120.400 -0.088 0.000 2.103 249 K HA -0.261 4.059 4.320 0.001 0.000 0.207 249 K C 2.235 178.749 176.600 -0.144 0.000 1.048 249 K CA 1.602 57.839 56.287 -0.082 0.000 0.930 249 K CB -0.094 32.383 32.500 -0.039 0.000 0.716 249 K HN 0.209 nan 8.250 nan 0.000 0.444 250 M N -0.092 119.372 119.600 -0.226 0.000 2.086 250 M HA -0.220 4.260 4.480 0.001 0.000 0.261 250 M C 1.543 177.614 176.300 -0.382 0.000 1.067 250 M CA 1.729 56.834 55.300 -0.325 0.000 1.116 250 M CB -0.198 32.118 32.600 -0.473 0.000 1.348 250 M HN 0.159 nan 8.290 nan 0.000 0.407 251 Y N 0.607 120.657 120.300 -0.417 0.000 2.133 251 Y HA -0.192 4.359 4.550 0.000 0.000 0.287 251 Y C 2.222 177.949 175.900 -0.288 0.000 1.134 251 Y CA 2.030 59.861 58.100 -0.449 0.000 1.133 251 Y CB -0.657 37.249 38.460 -0.923 0.000 0.987 251 Y HN 0.212 nan 8.280 nan 0.000 0.502 252 I N 0.051 120.534 120.570 -0.145 0.000 2.127 252 I HA -0.315 3.855 4.170 0.001 0.000 0.241 252 I C 1.646 177.769 176.117 0.009 0.000 1.075 252 I CA 1.787 63.085 61.300 -0.003 0.000 1.334 252 I CB -0.435 37.567 38.000 0.004 0.000 1.040 252 I HN 0.282 nan 8.210 nan 0.000 0.405 253 E N 0.529 120.710 120.200 -0.032 0.000 2.494 253 E HA -0.023 4.327 4.350 0.001 0.000 0.193 253 E C 0.011 176.594 176.600 -0.030 0.000 1.074 253 E CA -0.132 56.254 56.400 -0.024 0.000 0.867 253 E CB 0.130 29.810 29.700 -0.034 0.000 0.924 253 E HN 0.195 nan 8.360 nan 0.000 0.502 254 R N 1.613 122.092 120.500 -0.035 0.000 3.405 254 R HA -0.173 4.167 4.340 0.001 0.000 0.258 254 R C -0.416 175.850 176.300 -0.056 0.000 1.030 254 R CA 0.709 56.789 56.100 -0.033 0.000 0.691 254 R CB -1.850 28.452 30.300 0.004 0.000 1.093 254 R HN 0.244 nan 8.270 nan 0.000 0.448 255 D N 1.122 121.464 120.400 -0.096 0.000 2.450 255 D HA -0.060 4.580 4.640 0.001 0.000 0.247 255 D C 0.168 176.412 176.300 -0.093 0.000 1.162 255 D CA 0.442 54.387 54.000 -0.091 0.000 0.879 255 D CB 0.588 41.319 40.800 -0.115 0.000 1.163 255 D HN 0.413 nan 8.370 nan 0.000 0.472 256 E N 1.955 122.122 120.200 -0.055 0.000 2.370 256 E HA 0.052 4.402 4.350 0.001 0.000 0.194 256 E C 1.008 177.582 176.600 -0.044 0.000 1.057 256 E CA -0.175 56.202 56.400 -0.038 0.000 1.011 256 E CB 0.367 30.063 29.700 -0.007 0.000 1.132 256 E HN 0.290 nan 8.360 nan 0.000 0.450 257 S N 0.529 116.190 115.700 -0.065 0.000 2.481 257 S HA -0.031 4.440 4.470 0.001 0.000 0.231 257 S C 1.555 176.117 174.600 -0.064 0.000 0.996 257 S CA 0.584 58.749 58.200 -0.059 0.000 0.942 257 S CB 0.183 63.345 63.200 -0.063 0.000 0.768 257 S HN 0.311 nan 8.310 nan 0.000 0.520 258 I N 0.189 120.711 120.570 -0.079 0.000 3.443 258 I HA 0.249 4.419 4.170 0.001 0.000 0.277 258 I C 0.695 176.776 176.117 -0.059 0.000 1.169 258 I CA 0.574 61.830 61.300 -0.074 0.000 1.419 258 I CB -0.704 37.239 38.000 -0.095 0.000 1.331 258 I HN 0.121 nan 8.210 nan 0.000 0.458 259 V N -2.518 117.366 119.914 -0.049 0.000 3.188 259 V HA 0.613 4.734 4.120 0.001 0.000 0.305 259 V C -0.031 176.096 176.094 0.055 0.000 1.232 259 V CA -0.882 61.409 62.300 -0.015 0.000 1.043 259 V CB 1.534 33.358 31.823 0.001 0.000 1.068 259 V HN 0.056 nan 8.190 nan 0.000 0.439 260 S N 0.982 116.776 115.700 0.156 0.000 2.593 260 S HA 0.204 4.675 4.470 0.001 0.000 0.269 260 S C 1.261 175.960 174.600 0.165 0.000 1.334 260 S CA 0.074 58.375 58.200 0.168 0.000 1.015 260 S CB 0.973 64.311 63.200 0.231 0.000 0.912 260 S HN 1.043 nan 8.310 nan 0.000 0.541 261 K N 1.287 121.739 120.400 0.087 0.000 2.152 261 K HA -0.171 4.149 4.320 0.001 0.000 0.206 261 K C 1.047 177.680 176.600 0.054 0.000 1.048 261 K CA 1.606 57.929 56.287 0.060 0.000 0.933 261 K CB -0.193 32.327 32.500 0.032 0.000 0.721 261 K HN 0.354 nan 8.250 nan 0.000 0.447 262 E N 0.587 120.800 120.200 0.021 0.000 2.160 262 E HA -0.152 4.199 4.350 0.001 0.000 0.195 262 E C 1.563 178.068 176.600 -0.160 0.000 0.991 262 E CA 1.342 57.684 56.400 -0.097 0.000 0.810 262 E CB -0.303 29.279 29.700 -0.196 0.000 0.742 262 E HN 0.481 nan 8.360 nan 0.000 0.466 263 Y N -0.369 119.977 120.300 0.077 0.000 2.365 263 Y HA 0.068 4.618 4.550 0.001 0.000 0.293 263 Y C 1.948 177.931 175.900 0.138 0.000 1.119 263 Y CA 0.513 58.681 58.100 0.113 0.000 1.203 263 Y CB -0.060 38.458 38.460 0.098 0.000 1.026 263 Y HN 0.010 nan 8.280 nan 0.000 0.549 264 I N -0.169 120.539 120.570 0.230 0.000 2.394 264 I HA -0.256 3.915 4.170 0.001 0.000 0.251 264 I C 1.953 178.179 176.117 0.181 0.000 1.136 264 I CA 1.439 62.870 61.300 0.218 0.000 1.425 264 I CB -0.226 37.867 38.000 0.154 0.000 1.079 264 I HN 0.268 nan 8.210 nan 0.000 0.425 265 E N 0.734 120.998 120.200 0.107 0.000 2.152 265 E HA -0.183 4.168 4.350 0.001 0.000 0.192 265 E C 2.080 178.694 176.600 0.023 0.000 0.983 265 E CA 0.768 57.197 56.400 0.048 0.000 0.818 265 E CB 0.125 29.831 29.700 0.009 0.000 0.758 265 E HN 0.390 nan 8.360 nan 0.000 0.467 266 K N 0.145 120.586 120.400 0.068 0.000 2.097 266 K HA -0.096 4.224 4.320 0.001 0.000 0.206 266 K C 2.035 178.644 176.600 0.016 0.000 1.049 266 K CA 1.202 57.545 56.287 0.094 0.000 0.933 266 K CB -0.025 32.616 32.500 0.235 0.000 0.717 266 K HN 0.146 nan 8.250 nan 0.000 0.442 267 M N 0.406 120.093 119.600 0.145 0.000 2.229 267 M HA -0.129 4.351 4.480 0.001 0.000 0.264 267 M C 1.155 177.456 176.300 0.001 0.000 1.063 267 M CA 1.486 56.879 55.300 0.156 0.000 1.114 267 M CB 0.020 32.798 32.600 0.297 0.000 1.387 267 M HN 0.089 nan 8.290 nan 0.000 0.420 268 E N -0.420 119.766 120.200 -0.023 0.000 2.489 268 E HA 0.044 4.395 4.350 0.001 0.000 0.193 268 E C -0.124 176.359 176.600 -0.196 0.000 1.057 268 E CA 0.051 56.396 56.400 -0.091 0.000 0.866 268 E CB 0.117 29.799 29.700 -0.030 0.000 0.916 268 E HN 0.283 nan 8.360 nan 0.000 0.500 269 T N 0.995 115.359 114.554 -0.317 0.000 2.794 269 T HA 0.089 4.439 4.350 0.001 0.000 0.296 269 T C 0.018 174.271 174.700 -0.746 0.000 0.949 269 T CA -0.188 61.586 62.100 -0.543 0.000 1.101 269 T CB 1.426 69.853 68.868 -0.736 0.000 0.905 269 T HN -0.097 nan 8.240 nan 0.000 0.516 270 S N 2.665 118.075 115.700 -0.483 0.000 2.455 270 S HA 0.191 4.662 4.470 0.001 0.000 0.278 270 S C 0.206 174.594 174.600 -0.354 0.000 1.216 270 S CA -0.485 57.520 58.200 -0.325 0.000 1.055 270 S CB -0.063 63.034 63.200 -0.171 0.000 0.939 270 S HN 0.641 nan 8.310 nan 0.000 0.494 271 Y N 4.188 124.518 120.300 0.050 0.000 2.503 271 Y HA 0.513 5.064 4.550 0.000 0.000 0.277 271 Y C 0.727 176.711 175.900 0.140 0.000 1.102 271 Y CA -0.192 57.979 58.100 0.119 0.000 1.261 271 Y CB 0.460 39.042 38.460 0.204 0.000 1.096 271 Y HN 0.608 nan 8.280 nan 0.000 0.546 272 I N -0.368 120.353 120.570 0.252 0.000 2.842 272 I HA 0.220 4.390 4.170 0.001 0.000 0.297 272 I C -1.176 174.964 176.117 0.039 0.000 1.380 272 I CA -1.184 60.223 61.300 0.179 0.000 1.018 272 I CB 1.861 40.025 38.000 0.273 0.000 1.311 272 I HN -0.253 nan 8.210 nan 0.000 0.439 273 K N 5.724 126.125 120.400 0.001 0.000 2.270 273 K HA 0.515 4.836 4.320 0.001 0.000 0.276 273 K C -0.904 175.575 176.600 -0.202 0.000 1.023 273 K CA -0.463 55.780 56.287 -0.074 0.000 0.955 273 K CB 1.095 33.581 32.500 -0.023 0.000 0.975 273 K HN 0.442 nan 8.250 nan 0.000 0.471 274 V N 1.573 121.316 119.914 -0.284 0.000 2.850 274 V HA 0.445 4.565 4.120 0.001 0.000 0.315 274 V C -1.746 174.317 176.094 -0.052 0.000 1.064 274 V CA -1.657 60.407 62.300 -0.395 0.000 0.979 274 V CB 1.297 32.805 31.823 -0.526 0.000 1.039 274 V HN 0.839 nan 8.190 nan 0.000 0.452 275 P HA 0.036 nan 4.420 nan 0.000 0.242 275 P C -0.165 177.228 177.300 0.155 0.000 1.197 275 P CA 0.631 63.816 63.100 0.142 0.000 0.765 275 P CB 0.075 31.898 31.700 0.206 0.000 0.936 276 W N 2.015 123.292 121.300 -0.038 0.000 1.705 276 W HA 0.301 4.961 4.660 0.000 0.000 0.361 276 W C 0.284 176.792 176.519 -0.019 0.000 0.690 276 W CA -0.586 56.744 57.345 -0.024 0.000 1.989 276 W CB -0.278 29.168 29.460 -0.024 0.000 1.903 276 W HN -0.010 nan 8.180 nan 0.000 0.364 277 E N 1.342 121.580 120.200 0.064 0.000 2.104 277 E HA 0.112 4.463 4.350 0.001 0.000 0.278 277 E C 0.819 177.430 176.600 0.019 0.000 1.127 277 E CA 0.184 56.615 56.400 0.052 0.000 0.897 277 E CB 0.398 30.105 29.700 0.012 0.000 1.043 277 E HN 0.390 nan 8.360 nan 0.000 0.410 278 I N 3.494 124.108 120.570 0.073 0.000 2.899 278 I HA -0.040 4.131 4.170 0.001 0.000 0.257 278 I C 0.851 176.779 176.117 -0.315 0.000 1.115 278 I CA 0.093 61.321 61.300 -0.119 0.000 1.451 278 I CB 0.112 38.064 38.000 -0.080 0.000 1.251 278 I HN 0.512 nan 8.210 nan 0.000 0.456 279 F N 1.083 121.151 119.950 0.197 0.000 2.721 279 F HA 0.454 4.981 4.527 0.001 0.000 0.301 279 F C 0.920 176.771 175.800 0.085 0.000 1.096 279 F CA 0.031 58.108 58.000 0.129 0.000 1.308 279 F CB 0.401 39.515 39.000 0.190 0.000 1.086 279 F HN 0.079 nan 8.300 nan 0.000 0.587 280 G N -0.356 108.570 108.800 0.209 0.000 3.367 280 G HA2 0.382 4.342 3.960 0.001 0.000 0.686 280 G HA3 0.382 4.342 3.960 0.001 0.000 0.686 280 G C 0.457 175.430 174.900 0.120 0.000 1.146 280 G CA -0.550 44.625 45.100 0.126 0.000 0.913 280 G HN 0.950 nan 8.290 nan 0.000 0.554 281 G N 0.569 109.411 108.800 0.070 0.000 2.143 281 G HA2 -0.070 3.891 3.960 0.001 0.000 0.249 281 G HA3 -0.070 3.891 3.960 0.001 0.000 0.249 281 G C 0.321 175.234 174.900 0.022 0.000 0.981 281 G CA 1.040 46.165 45.100 0.042 0.000 0.665 281 G HN 1.401 nan 8.290 nan 0.000 0.528 282 E N 0.285 120.503 120.200 0.029 0.000 2.452 282 E HA 0.486 4.836 4.350 0.001 0.000 0.261 282 E C 1.053 177.588 176.600 -0.108 0.000 0.987 282 E CA 1.470 57.833 56.400 -0.062 0.000 0.926 282 E CB 0.726 30.391 29.700 -0.059 0.000 0.934 282 E HN 0.756 nan 8.360 nan 0.000 0.452 283 G N 1.150 109.857 108.800 -0.155 0.000 3.021 283 G HA2 0.519 4.479 3.960 0.001 0.000 0.290 283 G HA3 0.519 4.479 3.960 0.001 0.000 0.290 283 G C -1.827 173.031 174.900 -0.070 0.000 1.291 283 G CA -0.547 44.481 45.100 -0.120 0.000 0.834 283 G HN 0.375 nan 8.290 nan 0.000 0.564 284 Y N -0.654 119.569 120.300 -0.129 0.000 2.470 284 Y HA 0.579 5.129 4.550 0.000 0.000 0.341 284 Y C 0.572 176.563 175.900 0.151 0.000 1.021 284 Y CA 0.126 58.236 58.100 0.017 0.000 1.025 284 Y CB 2.080 40.603 38.460 0.105 0.000 1.266 284 Y HN 0.836 nan 8.280 nan 0.000 0.448 285 G N 2.152 110.905 108.800 -0.079 0.000 3.392 285 G HA2 0.138 4.098 3.960 0.001 0.000 0.188 285 G HA3 0.138 4.098 3.960 0.001 0.000 0.188 285 G C -1.502 173.593 174.900 0.325 0.000 1.485 285 G CA -0.229 44.922 45.100 0.085 0.000 0.943 285 G HN 0.386 nan 8.290 nan 0.000 0.627 286 Y N 1.020 121.457 120.300 0.228 0.000 2.717 286 Y HA 0.496 5.046 4.550 0.001 0.000 0.329 286 Y C 1.183 177.214 175.900 0.218 0.000 1.017 286 Y CA -0.970 57.287 58.100 0.263 0.000 1.275 286 Y CB 0.699 39.313 38.460 0.257 0.000 1.109 286 Y HN 0.852 nan 8.280 nan 0.000 0.511 287 G N 2.142 111.220 108.800 0.464 0.000 2.153 287 G HA2 -0.209 3.752 3.960 0.001 0.000 0.252 287 G HA3 -0.209 3.752 3.960 0.001 0.000 0.252 287 G C -0.557 174.397 174.900 0.090 0.000 0.994 287 G CA -0.067 45.224 45.100 0.317 0.000 0.698 287 G HN 0.367 nan 8.290 nan 0.000 0.521 288 L N -0.266 120.839 121.223 -0.197 0.000 2.422 288 L HA 0.627 4.967 4.340 0.001 0.000 0.264 288 L C 0.488 177.055 176.870 -0.504 0.000 0.984 288 L CA -1.131 53.611 54.840 -0.162 0.000 0.819 288 L CB 1.795 43.777 42.059 -0.127 0.000 1.330 288 L HN 0.082 nan 8.230 nan 0.000 0.410 289 I N 3.285 123.690 120.570 -0.274 0.000 2.499 289 I HA 0.392 4.563 4.170 0.001 0.000 0.296 289 I C -0.292 175.627 176.117 -0.329 0.000 0.992 289 I CA -0.581 60.522 61.300 -0.328 0.000 1.297 289 I CB 1.556 39.367 38.000 -0.315 0.000 1.410 289 I HN 0.237 nan 8.210 nan 0.000 0.507 290 I N 5.876 126.222 120.570 -0.373 0.000 2.436 290 I HA 0.252 4.423 4.170 0.001 0.000 0.289 290 I C -1.025 174.928 176.117 -0.273 0.000 1.010 290 I CA -0.621 60.531 61.300 -0.246 0.000 1.098 290 I CB 1.045 38.935 38.000 -0.183 0.000 1.266 290 I HN 0.446 nan 8.210 nan 0.000 0.434 291 Y N 6.789 127.065 120.300 -0.040 0.000 2.712 291 Y HA 0.325 4.876 4.550 0.000 0.000 0.328 291 Y C -1.550 174.360 175.900 0.015 0.000 0.995 291 Y CA -1.807 56.320 58.100 0.044 0.000 1.283 291 Y CB 1.088 39.593 38.460 0.076 0.000 1.092 291 Y HN 0.420 nan 8.280 nan 0.000 0.519 292 P HA -0.071 nan 4.420 nan 0.000 0.237 292 P C -0.396 176.952 177.300 0.080 0.000 1.178 292 P CA 0.978 64.119 63.100 0.068 0.000 0.766 292 P CB 0.361 32.076 31.700 0.026 0.000 0.876 293 N N -0.525 118.257 118.700 0.137 0.000 2.599 293 N HA 0.166 4.906 4.740 0.001 0.000 0.309 293 N C -1.095 174.441 175.510 0.044 0.000 1.743 293 N CA -0.517 52.593 53.050 0.099 0.000 0.918 293 N CB -0.064 38.502 38.487 0.131 0.000 1.339 293 N HN -0.035 nan 8.380 nan 0.000 0.493 294 F N 1.908 121.719 119.950 -0.232 0.000 2.334 294 F HA 0.267 4.794 4.527 0.000 0.000 0.365 294 F C 0.139 175.683 175.800 -0.426 0.000 1.124 294 F CA -0.686 56.942 58.000 -0.620 0.000 1.166 294 F CB 0.205 38.827 39.000 -0.629 0.000 1.355 294 F HN 0.018 nan 8.300 nan 0.000 0.532 295 L N 5.525 126.289 121.223 -0.765 0.000 3.678 295 L HA -0.200 4.141 4.340 0.001 0.000 0.425 295 L C 1.255 177.943 176.870 -0.304 0.000 1.240 295 L CA 1.128 55.620 54.840 -0.580 0.000 0.876 295 L CB -1.853 39.693 42.059 -0.856 0.000 1.766 295 L HN 1.019 nan 8.230 nan 0.000 0.917 296 G N -2.614 106.073 108.800 -0.188 0.000 2.176 296 G HA2 -0.241 3.719 3.960 0.001 0.000 0.253 296 G HA3 -0.241 3.719 3.960 0.001 0.000 0.253 296 G C 0.295 175.157 174.900 -0.065 0.000 0.979 296 G CA 0.456 45.492 45.100 -0.107 0.000 0.641 296 G HN 0.454 nan 8.290 nan 0.000 0.530 297 E N -0.354 119.818 120.200 -0.047 0.000 2.359 297 E HA 0.501 4.851 4.350 0.001 0.000 0.266 297 E C -0.415 176.204 176.600 0.032 0.000 0.920 297 E CA -1.000 55.401 56.400 0.002 0.000 0.788 297 E CB 1.516 31.235 29.700 0.032 0.000 1.279 297 E HN 0.280 nan 8.360 nan 0.000 0.438 298 K N 1.734 122.140 120.400 0.010 0.000 2.248 298 K HA 0.308 4.628 4.320 0.001 0.000 0.281 298 K C -0.779 175.798 176.600 -0.037 0.000 1.054 298 K CA -0.515 55.773 56.287 0.002 0.000 0.903 298 K CB 0.498 32.982 32.500 -0.027 0.000 1.077 298 K HN 0.264 nan 8.250 nan 0.000 0.474 299 L N 4.964 126.172 121.223 -0.026 0.000 2.325 299 L HA 0.489 4.829 4.340 0.001 0.000 0.278 299 L C -1.484 175.326 176.870 -0.101 0.000 1.023 299 L CA -0.475 54.262 54.840 -0.171 0.000 0.811 299 L CB 1.931 43.704 42.059 -0.477 0.000 1.249 299 L HN 0.407 nan 8.230 nan 0.000 0.431 300 V N 4.353 124.050 119.914 -0.362 0.000 2.531 300 V HA 0.997 5.118 4.120 0.001 0.000 0.301 300 V C 0.249 176.121 176.094 -0.369 0.000 1.034 300 V CA 0.138 62.187 62.300 -0.420 0.000 0.865 300 V CB 0.854 32.174 31.823 -0.838 0.000 0.995 300 V HN 1.091 nan 8.190 nan 0.000 0.424 301 G N 2.272 111.028 108.800 -0.074 0.000 2.488 301 G HA2 0.618 4.579 3.960 0.001 0.000 0.301 301 G HA3 0.618 4.579 3.960 0.001 0.000 0.301 301 G C -2.086 172.798 174.900 -0.027 0.000 1.339 301 G CA -0.407 44.632 45.100 -0.101 0.000 0.803 301 G HN 0.757 nan 8.290 nan 0.000 0.482 302 H N -0.690 118.164 119.070 -0.360 0.000 3.094 302 H HA 0.639 5.195 4.556 0.000 0.000 0.346 302 H C -0.404 174.820 175.328 -0.174 0.000 1.238 302 H CA 0.215 56.194 56.048 -0.115 0.000 1.209 302 H CB 2.037 31.792 29.762 -0.012 0.000 1.911 302 H HN 0.889 nan 8.280 nan 0.000 0.540 303 S N 1.700 117.528 115.700 0.214 0.000 2.690 303 S HA 0.851 5.322 4.470 0.001 0.000 0.291 303 S C 0.222 174.999 174.600 0.294 0.000 1.138 303 S CA -0.275 58.109 58.200 0.306 0.000 1.013 303 S CB 2.355 65.663 63.200 0.179 0.000 1.053 303 S HN 0.795 nan 8.310 nan 0.000 0.539 304 G N -0.691 108.217 108.800 0.180 0.000 2.659 304 G HA2 0.627 4.587 3.960 0.001 0.000 0.296 304 G HA3 0.627 4.587 3.960 0.001 0.000 0.296 304 G C -1.318 173.636 174.900 0.089 0.000 1.369 304 G CA -0.702 44.485 45.100 0.145 0.000 0.937 304 G HN 1.170 nan 8.290 nan 0.000 0.485 305 S N -0.433 115.314 115.700 0.080 0.000 2.590 305 S HA 0.326 4.797 4.470 0.001 0.000 0.286 305 S C -0.136 174.486 174.600 0.037 0.000 1.147 305 S CA -0.028 58.203 58.200 0.051 0.000 0.963 305 S CB 1.027 64.222 63.200 -0.007 0.000 1.124 305 S HN 1.670 nan 8.310 nan 0.000 0.458 306 V N 2.604 122.545 119.914 0.045 0.000 3.085 306 V HA 0.736 4.856 4.120 0.001 0.000 0.345 306 V C 1.523 177.554 176.094 -0.104 0.000 1.397 306 V CA 0.459 62.734 62.300 -0.041 0.000 1.165 306 V CB -0.604 31.172 31.823 -0.079 0.000 1.153 306 V HN 1.687 nan 8.190 nan 0.000 0.495 307 G N 2.403 111.159 108.800 -0.073 0.000 4.365 307 G HA2 -0.367 3.593 3.960 0.001 0.000 0.214 307 G HA3 -0.367 3.593 3.960 0.001 0.000 0.214 307 G C 0.892 175.724 174.900 -0.114 0.000 1.450 307 G CA 0.688 45.725 45.100 -0.105 0.000 0.937 307 G HN 0.718 nan 8.290 nan 0.000 0.625 308 M N 0.186 119.669 119.600 -0.195 0.000 2.561 308 M HA 0.535 5.015 4.480 0.001 0.000 0.238 308 M C -0.078 175.964 176.300 -0.430 0.000 1.131 308 M CA 0.413 55.522 55.300 -0.319 0.000 1.046 308 M CB -0.576 31.743 32.600 -0.468 0.000 1.532 308 M HN 0.431 nan 8.290 nan 0.000 0.497 309 Y N 0.534 120.860 120.300 0.044 0.000 2.504 309 Y HA 0.645 5.196 4.550 0.001 0.000 0.344 309 Y C 0.057 175.993 175.900 0.060 0.000 1.023 309 Y CA -1.004 57.161 58.100 0.109 0.000 1.020 309 Y CB 1.816 40.384 38.460 0.180 0.000 1.282 309 Y HN 0.229 nan 8.280 nan 0.000 0.454 310 T N -0.917 113.765 114.554 0.214 0.000 2.864 310 T HA 0.976 5.326 4.350 0.001 0.000 0.299 310 T C -0.382 174.364 174.700 0.076 0.000 1.166 310 T CA -0.644 61.520 62.100 0.105 0.000 1.007 310 T CB 2.279 71.166 68.868 0.031 0.000 1.219 310 T HN 1.126 nan 8.240 nan 0.000 0.506 311 G N -0.584 108.264 108.800 0.080 0.000 2.550 311 G HA2 0.597 4.557 3.960 0.001 0.000 0.293 311 G HA3 0.597 4.557 3.960 0.001 0.000 0.293 311 G C -2.530 172.487 174.900 0.195 0.000 1.402 311 G CA -0.828 44.327 45.100 0.092 0.000 0.784 311 G HN 1.071 nan 8.290 nan 0.000 0.482 312 Y N -0.326 120.003 120.300 0.048 0.000 2.474 312 Y HA 0.582 5.132 4.550 0.000 0.000 0.326 312 Y C -0.957 175.004 175.900 0.102 0.000 1.160 312 Y CA -1.100 57.044 58.100 0.074 0.000 1.056 312 Y CB 1.492 39.977 38.460 0.041 0.000 1.330 312 Y HN 0.863 nan 8.280 nan 0.000 0.447 313 I N 2.271 122.547 120.570 -0.491 0.000 2.785 313 I HA 1.107 5.278 4.170 0.001 0.000 0.302 313 I C -0.563 175.283 176.117 -0.452 0.000 1.069 313 I CA -0.991 60.181 61.300 -0.214 0.000 1.045 313 I CB 2.514 40.511 38.000 -0.005 0.000 1.236 313 I HN 0.842 nan 8.210 nan 0.000 0.429 314 G N 3.558 112.336 108.800 -0.036 0.000 2.702 314 G HA2 0.608 4.568 3.960 0.001 0.000 0.296 314 G HA3 0.608 4.568 3.960 0.001 0.000 0.296 314 G C -1.974 173.021 174.900 0.158 0.000 1.463 314 G CA -0.610 44.500 45.100 0.016 0.000 0.890 314 G HN 1.001 nan 8.290 nan 0.000 0.534 315 Y N -0.831 119.418 120.300 -0.084 0.000 2.625 315 Y HA 0.828 5.378 4.550 0.000 0.000 0.338 315 Y C -1.105 174.761 175.900 -0.057 0.000 1.123 315 Y CA -2.262 55.805 58.100 -0.054 0.000 1.046 315 Y CB 1.529 39.961 38.460 -0.046 0.000 1.299 315 Y HN 0.480 nan 8.280 nan 0.000 0.464 316 I N 2.749 123.338 120.570 0.031 0.000 2.521 316 I HA 0.306 4.476 4.170 0.001 0.000 0.277 316 I C -2.253 173.911 176.117 0.078 0.000 1.054 316 I CA -1.993 59.291 61.300 -0.026 0.000 1.117 316 I CB 2.007 40.007 38.000 0.000 0.000 1.217 316 I HN 0.421 nan 8.210 nan 0.000 0.469 317 P HA -0.231 nan 4.420 nan 0.000 0.217 317 P C 1.212 178.555 177.300 0.071 0.000 1.151 317 P CA 1.422 64.605 63.100 0.137 0.000 0.849 317 P CB 0.129 31.915 31.700 0.143 0.000 0.787 318 E N -0.882 119.342 120.200 0.040 0.000 2.418 318 E HA -0.112 4.238 4.350 0.001 0.000 0.197 318 E C 1.195 177.810 176.600 0.025 0.000 1.026 318 E CA 0.764 57.179 56.400 0.025 0.000 0.862 318 E CB -0.366 29.340 29.700 0.010 0.000 0.799 318 E HN 0.123 nan 8.360 nan 0.000 0.518 319 K N 0.440 120.861 120.400 0.035 0.000 2.402 319 K HA 0.109 4.429 4.320 0.001 0.000 0.204 319 K C -0.050 176.577 176.600 0.044 0.000 1.056 319 K CA -0.048 56.259 56.287 0.033 0.000 1.069 319 K CB 0.809 33.328 32.500 0.031 0.000 0.888 319 K HN -0.036 nan 8.250 nan 0.000 0.546 320 K N 0.737 121.172 120.400 0.058 0.000 3.088 320 K HA -0.195 4.125 4.320 0.001 0.000 0.273 320 K C 0.314 176.956 176.600 0.069 0.000 1.111 320 K CA 0.863 57.187 56.287 0.061 0.000 0.803 320 K CB -2.761 29.764 32.500 0.042 0.000 1.226 320 K HN 0.515 nan 8.250 nan 0.000 0.485 321 I N -3.729 116.892 120.570 0.085 0.000 2.646 321 I HA 0.844 5.015 4.170 0.001 0.000 0.299 321 I C 0.311 176.504 176.117 0.126 0.000 1.036 321 I CA -0.798 60.557 61.300 0.091 0.000 1.074 321 I CB 2.715 40.760 38.000 0.074 0.000 1.258 321 I HN 0.009 nan 8.210 nan 0.000 0.430 322 G N 3.699 112.575 108.800 0.126 0.000 2.690 322 G HA2 0.708 4.668 3.960 0.001 0.000 0.291 322 G HA3 0.708 4.668 3.960 0.001 0.000 0.291 322 G C -1.761 173.226 174.900 0.145 0.000 1.403 322 G CA -0.761 44.432 45.100 0.155 0.000 0.864 322 G HN 0.602 nan 8.290 nan 0.000 0.480 323 V N -0.452 119.559 119.914 0.161 0.000 2.932 323 V HA 0.820 4.940 4.120 0.001 0.000 0.307 323 V C -0.299 175.909 176.094 0.190 0.000 1.147 323 V CA -0.568 61.840 62.300 0.181 0.000 0.951 323 V CB 1.781 33.721 31.823 0.195 0.000 1.031 323 V HN 1.512 nan 8.190 nan 0.000 0.426 324 A N 3.386 126.319 122.820 0.187 0.000 2.374 324 A HA 0.954 5.274 4.320 0.001 0.000 0.305 324 A C -1.349 176.337 177.584 0.170 0.000 1.053 324 A CA -0.593 51.545 52.037 0.169 0.000 0.726 324 A CB 1.932 21.017 19.000 0.141 0.000 1.229 324 A HN 0.833 nan 8.150 nan 0.000 0.431 325 V N 3.206 123.217 119.914 0.161 0.000 2.686 325 V HA 0.527 4.647 4.120 0.001 0.000 0.306 325 V C -0.624 175.480 176.094 0.016 0.000 1.065 325 V CA -0.305 62.063 62.300 0.114 0.000 0.894 325 V CB 1.573 33.489 31.823 0.155 0.000 1.004 325 V HN 0.808 nan 8.190 nan 0.000 0.424 326 L N 3.735 124.870 121.223 -0.147 0.000 2.381 326 L HA 0.747 5.087 4.340 0.001 0.000 0.268 326 L C -0.478 176.013 176.870 -0.632 0.000 0.997 326 L CA -0.404 54.183 54.840 -0.421 0.000 0.818 326 L CB 2.421 44.091 42.059 -0.649 0.000 1.310 326 L HN 0.708 nan 8.230 nan 0.000 0.416 327 E N 1.796 121.756 120.200 -0.400 0.000 2.314 327 E HA 0.232 4.583 4.350 0.001 0.000 0.272 327 E C -0.924 175.808 176.600 0.221 0.000 0.884 327 E CA -0.673 55.661 56.400 -0.109 0.000 0.753 327 E CB 1.634 31.336 29.700 0.005 0.000 1.213 327 E HN 0.661 nan 8.360 nan 0.000 0.432 328 N N 2.258 121.211 118.700 0.422 0.000 2.714 328 N HA 0.108 4.849 4.740 0.001 0.000 0.298 328 N C -1.195 174.444 175.510 0.215 0.000 1.298 328 N CA -0.059 53.275 53.050 0.473 0.000 1.007 328 N CB 0.370 39.219 38.487 0.602 0.000 1.318 328 N HN 0.403 nan 8.380 nan 0.000 0.516 329 S N -1.471 114.307 115.700 0.129 0.000 2.655 329 S HA 0.279 4.749 4.470 0.001 0.000 0.263 329 S C -0.844 173.778 174.600 0.036 0.000 1.091 329 S CA -0.320 57.916 58.200 0.061 0.000 0.865 329 S CB -0.069 63.186 63.200 0.091 0.000 1.146 329 S HN 0.337 nan 8.310 nan 0.000 0.482 330 S N -0.432 115.272 115.700 0.007 0.000 2.661 330 S HA 0.488 4.958 4.470 0.001 0.000 0.245 330 S C 1.348 175.936 174.600 -0.020 0.000 1.117 330 S CA 0.179 58.367 58.200 -0.019 0.000 1.091 330 S CB 0.086 63.262 63.200 -0.039 0.000 0.887 330 S HN 1.434 nan 8.310 nan 0.000 0.491 331 G N 0.868 109.676 108.800 0.013 0.000 2.402 331 G HA2 0.022 3.983 3.960 0.001 0.000 0.216 331 G HA3 0.022 3.983 3.960 0.001 0.000 0.216 331 G C -0.013 174.934 174.900 0.078 0.000 1.162 331 G CA 0.665 45.786 45.100 0.034 0.000 0.777 331 G HN 0.593 nan 8.290 nan 0.000 0.539 332 Y N 0.548 120.793 120.300 -0.091 0.000 2.421 332 Y HA 0.497 5.048 4.550 0.001 0.000 0.339 332 Y C -2.490 173.304 175.900 -0.177 0.000 0.996 332 Y CA -2.891 55.134 58.100 -0.125 0.000 1.046 332 Y CB 2.354 40.739 38.460 -0.125 0.000 1.226 332 Y HN -0.122 nan 8.280 nan 0.000 0.445 333 P HA 0.076 nan 4.420 nan 0.000 0.257 333 P C -2.266 174.735 177.300 -0.499 0.000 1.189 333 P CA -0.615 62.008 63.100 -0.796 0.000 0.780 333 P CB 0.686 31.511 31.700 -1.458 0.000 0.772 334 P HA -0.239 nan 4.420 nan 0.000 0.216 334 P C 1.600 178.859 177.300 -0.068 0.000 1.150 334 P CA 1.709 64.786 63.100 -0.039 0.000 0.843 334 P CB -0.163 31.557 31.700 0.034 0.000 0.787 335 S N -2.062 113.458 115.700 -0.300 0.000 2.383 335 S HA -0.242 4.229 4.470 0.001 0.000 0.229 335 S C 1.899 176.363 174.600 -0.227 0.000 1.030 335 S CA 1.197 58.971 58.200 -0.710 0.000 1.002 335 S CB -1.755 60.946 63.200 -0.832 0.000 0.829 335 S HN 0.030 nan 8.310 nan 0.000 0.467 336 Y N 1.917 122.020 120.300 -0.328 0.000 2.181 336 Y HA 0.095 4.645 4.550 0.001 0.000 0.288 336 Y C 2.390 178.510 175.900 0.366 0.000 1.146 336 Y CA -0.118 57.948 58.100 -0.056 0.000 1.164 336 Y CB -1.021 37.367 38.460 -0.121 0.000 0.982 336 Y HN 0.290 nan 8.280 nan 0.000 0.515 337 I N -0.494 120.381 120.570 0.508 0.000 2.226 337 I HA -0.298 3.873 4.170 0.001 0.000 0.245 337 I C 2.572 178.914 176.117 0.375 0.000 1.100 337 I CA 1.166 62.768 61.300 0.502 0.000 1.374 337 I CB -0.634 37.550 38.000 0.306 0.000 1.057 337 I HN 0.103 nan 8.210 nan 0.000 0.413 338 A N 0.733 123.701 122.820 0.246 0.000 1.877 338 A HA -0.218 4.102 4.320 0.001 0.000 0.216 338 A C 2.328 180.036 177.584 0.205 0.000 1.186 338 A CA 1.689 53.858 52.037 0.219 0.000 0.620 338 A CB -0.599 18.542 19.000 0.235 0.000 0.822 338 A HN 0.342 nan 8.150 nan 0.000 0.443 339 M N -2.532 117.185 119.600 0.195 0.000 2.296 339 M HA -0.080 4.400 4.480 0.001 0.000 0.265 339 M C 2.094 178.596 176.300 0.336 0.000 1.064 339 M CA 1.288 56.763 55.300 0.292 0.000 1.109 339 M CB -0.315 32.549 32.600 0.440 0.000 1.396 339 M HN 0.595 nan 8.290 nan 0.000 0.430 340 Y N 0.761 121.172 120.300 0.185 0.000 2.163 340 Y HA -0.213 4.338 4.550 0.001 0.000 0.288 340 Y C 2.470 178.379 175.900 0.015 0.000 1.136 340 Y CA 1.853 59.958 58.100 0.009 0.000 1.147 340 Y CB -0.290 38.095 38.460 -0.124 0.000 0.987 340 Y HN 0.171 nan 8.280 nan 0.000 0.509 341 A N -0.090 122.883 122.820 0.256 0.000 1.902 341 A HA -0.162 4.158 4.320 0.001 0.000 0.217 341 A C 2.268 179.900 177.584 0.081 0.000 1.181 341 A CA 1.759 53.883 52.037 0.144 0.000 0.623 341 A CB -1.113 17.989 19.000 0.169 0.000 0.818 341 A HN 0.544 nan 8.150 nan 0.000 0.443 342 L N -0.860 120.443 121.223 0.132 0.000 2.046 342 L HA -0.192 4.148 4.340 0.001 0.000 0.208 342 L C 3.125 180.057 176.870 0.102 0.000 1.077 342 L CA 0.998 55.925 54.840 0.144 0.000 0.747 342 L CB -0.529 41.650 42.059 0.200 0.000 0.896 342 L HN 0.450 nan 8.230 nan 0.000 0.432 343 A N 0.226 123.076 122.820 0.050 0.000 1.883 343 A HA -0.200 4.121 4.320 0.001 0.000 0.217 343 A C 2.223 179.712 177.584 -0.158 0.000 1.186 343 A CA 1.568 53.525 52.037 -0.132 0.000 0.624 343 A CB -0.778 18.074 19.000 -0.246 0.000 0.822 343 A HN 0.371 nan 8.150 nan 0.000 0.444 344 L N -0.838 120.286 121.223 -0.165 0.000 2.083 344 L HA -0.174 4.167 4.340 0.001 0.000 0.209 344 L C 2.516 179.336 176.870 -0.084 0.000 1.083 344 L CA 0.957 55.709 54.840 -0.146 0.000 0.752 344 L CB -0.531 41.447 42.059 -0.136 0.000 0.899 344 L HN 0.364 nan 8.230 nan 0.000 0.433 345 L N -0.604 120.592 121.223 -0.045 0.000 2.141 345 L HA -0.193 4.148 4.340 0.001 0.000 0.209 345 L C 2.213 179.068 176.870 -0.026 0.000 1.094 345 L CA 1.013 55.841 54.840 -0.020 0.000 0.763 345 L CB -0.243 41.825 42.059 0.016 0.000 0.908 345 L HN 0.278 nan 8.230 nan 0.000 0.437 346 L N -0.625 120.573 121.223 -0.041 0.000 2.554 346 L HA 0.137 4.477 4.340 0.001 0.000 0.226 346 L C 1.290 178.111 176.870 -0.082 0.000 1.137 346 L CA 0.508 55.314 54.840 -0.057 0.000 0.863 346 L CB -0.399 41.613 42.059 -0.078 0.000 0.985 346 L HN 0.480 nan 8.230 nan 0.000 0.451 347 G N 0.465 109.211 108.800 -0.091 0.000 2.149 347 G HA2 -0.205 3.755 3.960 0.001 0.000 0.235 347 G HA3 -0.205 3.755 3.960 0.001 0.000 0.235 347 G C -0.010 174.816 174.900 -0.123 0.000 1.018 347 G CA -0.138 44.905 45.100 -0.095 0.000 0.728 347 G HN 0.171 nan 8.290 nan 0.000 0.508 348 K N -0.140 120.163 120.400 -0.161 0.000 2.208 348 K HA 0.441 4.762 4.320 0.001 0.000 0.247 348 K C -0.329 176.139 176.600 -0.221 0.000 0.953 348 K CA -1.314 54.856 56.287 -0.194 0.000 0.837 348 K CB 1.185 33.536 32.500 -0.247 0.000 1.131 348 K HN 0.109 nan 8.250 nan 0.000 0.431 349 N N 3.752 122.325 118.700 -0.212 0.000 2.415 349 N HA 0.091 4.831 4.740 0.001 0.000 0.246 349 N C -1.647 173.687 175.510 -0.295 0.000 1.078 349 N CA -1.928 50.984 53.050 -0.229 0.000 0.942 349 N CB 0.818 39.209 38.487 -0.159 0.000 1.140 349 N HN 0.202 nan 8.380 nan 0.000 0.501 350 P HA -0.137 nan 4.420 nan 0.000 0.218 350 P C 0.495 177.597 177.300 -0.329 0.000 1.148 350 P CA 1.108 63.892 63.100 -0.528 0.000 0.822 350 P CB 0.544 31.539 31.700 -1.176 0.000 0.784 351 E N -0.027 120.036 120.200 -0.228 0.000 2.268 351 E HA -0.130 4.221 4.350 0.001 0.000 0.195 351 E C 1.661 178.268 176.600 0.011 0.000 0.995 351 E CA 1.089 57.461 56.400 -0.046 0.000 0.836 351 E CB -0.043 29.660 29.700 0.004 0.000 0.763 351 E HN 0.245 nan 8.360 nan 0.000 0.491 352 K N 0.036 120.390 120.400 -0.078 0.000 2.329 352 K HA 0.066 4.387 4.320 0.001 0.000 0.198 352 K C 1.578 178.015 176.600 -0.271 0.000 1.085 352 K CA 0.408 56.630 56.287 -0.108 0.000 0.961 352 K CB 0.353 32.784 32.500 -0.115 0.000 0.971 352 K HN -0.162 nan 8.250 nan 0.000 0.502 353 E N 0.063 120.110 120.200 -0.256 0.000 2.478 353 E HA 0.161 4.512 4.350 0.001 0.000 0.194 353 E C -0.515 175.936 176.600 -0.249 0.000 1.045 353 E CA 0.252 56.490 56.400 -0.269 0.000 0.868 353 E CB 0.263 29.798 29.700 -0.276 0.000 0.885 353 E HN 0.097 nan 8.360 nan 0.000 0.505 354 L N 0.965 121.994 121.223 -0.323 0.000 2.277 354 L HA 0.281 4.621 4.340 0.001 0.000 0.284 354 L C -1.778 174.686 176.870 -0.676 0.000 1.028 354 L CA -1.887 52.625 54.840 -0.546 0.000 0.835 354 L CB 1.580 43.203 42.059 -0.727 0.000 1.215 354 L HN -0.126 nan 8.230 nan 0.000 0.425 355 P HA -0.258 nan 4.420 nan 0.000 0.217 355 P C 1.426 178.551 177.300 -0.292 0.000 1.162 355 P CA 1.780 64.669 63.100 -0.352 0.000 0.901 355 P CB 0.029 31.536 31.700 -0.322 0.000 0.793 356 F N -2.853 116.979 119.950 -0.196 0.000 2.494 356 F HA -0.053 4.474 4.527 0.000 0.000 0.298 356 F C 1.674 177.396 175.800 -0.131 0.000 1.106 356 F CA 0.607 58.467 58.000 -0.234 0.000 1.452 356 F CB -1.122 37.517 39.000 -0.602 0.000 1.085 356 F HN -0.122 nan 8.300 nan 0.000 0.569 357 I N -0.443 119.979 120.570 -0.247 0.000 2.685 357 I HA -0.085 4.086 4.170 0.001 0.000 0.251 357 I C 2.343 178.486 176.117 0.044 0.000 1.102 357 I CA 0.550 61.866 61.300 0.027 0.000 1.442 357 I CB -1.449 36.543 38.000 -0.014 0.000 1.194 357 I HN 0.191 nan 8.210 nan 0.000 0.448 358 Y N 2.736 122.946 120.300 -0.151 0.000 2.081 358 Y HA -0.279 4.271 4.550 0.001 0.000 0.280 358 Y C 2.933 178.792 175.900 -0.069 0.000 1.163 358 Y CA 2.041 60.077 58.100 -0.106 0.000 1.135 358 Y CB -0.168 38.206 38.460 -0.144 0.000 0.970 358 Y HN 0.005 nan 8.280 nan 0.000 0.498 359 R N -0.041 120.459 120.500 0.000 0.000 2.081 359 R HA -0.195 4.146 4.340 0.001 0.000 0.235 359 R C 2.363 178.612 176.300 -0.086 0.000 1.131 359 R CA 1.477 57.532 56.100 -0.075 0.000 0.960 359 R CB -0.461 29.835 30.300 -0.007 0.000 0.856 359 R HN 0.430 nan 8.270 nan 0.000 0.436 360 E N 0.977 121.172 120.200 -0.007 0.000 2.077 360 E HA -0.195 4.156 4.350 0.001 0.000 0.193 360 E C 1.903 178.493 176.600 -0.016 0.000 0.989 360 E CA 1.212 57.628 56.400 0.027 0.000 0.800 360 E CB 0.134 29.914 29.700 0.132 0.000 0.746 360 E HN 0.159 nan 8.360 nan 0.000 0.452 361 R N 0.357 120.834 120.500 -0.039 0.000 2.070 361 R HA -0.073 4.268 4.340 0.001 0.000 0.233 361 R C 2.658 178.890 176.300 -0.113 0.000 1.137 361 R CA 1.100 57.165 56.100 -0.058 0.000 0.945 361 R CB -1.026 29.236 30.300 -0.063 0.000 0.845 361 R HN 0.330 nan 8.270 nan 0.000 0.430 362 I N 1.090 121.541 120.570 -0.198 0.000 2.179 362 I HA -0.267 3.904 4.170 0.001 0.000 0.242 362 I C 2.403 178.411 176.117 -0.181 0.000 1.088 362 I CA 1.177 62.350 61.300 -0.210 0.000 1.357 362 I CB -0.329 37.486 38.000 -0.309 0.000 1.051 362 I HN 0.058 nan 8.210 nan 0.000 0.409 363 L N 0.568 121.687 121.223 -0.173 0.000 2.131 363 L HA -0.225 4.115 4.340 0.001 0.000 0.210 363 L C 2.548 179.332 176.870 -0.144 0.000 1.092 363 L CA 1.290 56.022 54.840 -0.180 0.000 0.759 363 L CB -0.524 41.453 42.059 -0.137 0.000 0.903 363 L HN 0.246 nan 8.230 nan 0.000 0.435 364 K N 0.714 121.059 120.400 -0.091 0.000 2.211 364 K HA -0.163 4.157 4.320 0.001 0.000 0.203 364 K C 1.994 178.558 176.600 -0.059 0.000 1.050 364 K CA 1.097 57.350 56.287 -0.057 0.000 0.945 364 K CB 0.150 32.634 32.500 -0.027 0.000 0.732 364 K HN 0.196 nan 8.250 nan 0.000 0.451 365 K N -0.137 120.217 120.400 -0.076 0.000 2.148 365 K HA -0.063 4.257 4.320 0.001 0.000 0.204 365 K C 1.750 178.322 176.600 -0.047 0.000 1.050 365 K CA 1.018 57.273 56.287 -0.053 0.000 0.942 365 K CB 0.121 32.589 32.500 -0.052 0.000 0.724 365 K HN -0.031 nan 8.250 nan 0.000 0.446 366 V N 1.917 121.752 119.914 -0.131 0.000 2.970 366 V HA -0.111 4.010 4.120 0.001 0.000 0.260 366 V C 0.633 176.730 176.094 0.005 0.000 1.100 366 V CA 0.978 63.163 62.300 -0.190 0.000 1.122 366 V CB -0.409 30.970 31.823 -0.739 0.000 0.721 366 V HN 0.297 nan 8.190 nan 0.000 0.483 367 E N -0.241 119.956 120.200 -0.005 0.000 2.398 367 E HA 0.456 4.807 4.350 0.001 0.000 0.263 367 E C 0.500 177.170 176.600 0.117 0.000 1.046 367 E CA 0.750 57.191 56.400 0.068 0.000 0.908 367 E CB 0.836 30.550 29.700 0.023 0.000 0.963 367 E HN 0.424 nan 8.360 nan 0.000 0.431 368 G N 1.606 110.507 108.800 0.168 0.000 2.340 368 G HA2 -0.002 3.958 3.960 0.001 0.000 0.282 368 G HA3 -0.002 3.958 3.960 0.001 0.000 0.282 368 G C -1.325 173.684 174.900 0.181 0.000 1.312 368 G CA -1.055 44.106 45.100 0.101 0.000 0.942 368 G HN 0.426 nan 8.290 nan 0.000 0.495 369 R N -0.788 119.743 120.500 0.051 0.000 2.428 369 R HA 0.687 5.028 4.340 0.001 0.000 0.294 369 R C -1.264 175.052 176.300 0.027 0.000 1.000 369 R CA -0.448 55.721 56.100 0.115 0.000 0.960 369 R CB 0.951 31.278 30.300 0.046 0.000 1.076 369 R HN 0.508 nan 8.270 nan 0.000 0.475 370 Y N 2.639 123.014 120.300 0.124 0.000 2.425 370 Y HA 0.428 4.978 4.550 0.001 0.000 0.344 370 Y C -0.124 175.857 175.900 0.135 0.000 0.969 370 Y CA -1.001 57.170 58.100 0.119 0.000 1.052 370 Y CB 1.967 40.490 38.460 0.105 0.000 1.215 370 Y HN 0.178 nan 8.280 nan 0.000 0.451 371 M N 2.153 121.877 119.600 0.208 0.000 2.528 371 M HA 0.490 4.970 4.480 0.001 0.000 0.321 371 M C 0.345 176.739 176.300 0.158 0.000 1.153 371 M CA -0.660 54.736 55.300 0.160 0.000 0.951 371 M CB 1.700 34.347 32.600 0.078 0.000 1.705 371 M HN 0.823 nan 8.290 nan 0.000 0.451 372 G N 0.421 109.315 108.800 0.158 0.000 2.525 372 G HA2 0.291 4.252 3.960 0.001 0.000 0.287 372 G HA3 0.291 4.252 3.960 0.001 0.000 0.287 372 G C -1.031 173.972 174.900 0.172 0.000 1.350 372 G CA -0.407 44.795 45.100 0.170 0.000 1.039 372 G HN 0.672 nan 8.290 nan 0.000 0.513 373 Y N 0.795 121.143 120.300 0.080 0.000 2.916 373 Y HA -0.088 4.463 4.550 0.001 0.000 0.344 373 Y C 1.477 177.407 175.900 0.051 0.000 1.282 373 Y CA 1.088 59.225 58.100 0.062 0.000 1.604 373 Y CB -0.032 38.465 38.460 0.062 0.000 1.207 373 Y HN 0.661 nan 8.280 nan 0.000 0.561 374 K N 4.279 124.412 120.400 -0.445 0.000 3.003 374 K HA -0.256 4.064 4.320 0.001 0.000 0.257 374 K C 0.829 177.365 176.600 -0.106 0.000 0.958 374 K CA 0.822 56.903 56.287 -0.344 0.000 0.707 374 K CB -1.902 30.299 32.500 -0.499 0.000 1.279 374 K HN 1.316 nan 8.250 nan 0.000 0.479 375 G N -0.391 108.391 108.800 -0.031 0.000 2.198 375 G HA2 -0.395 3.565 3.960 0.001 0.000 0.260 375 G HA3 -0.395 3.565 3.960 0.001 0.000 0.260 375 G C 0.877 175.805 174.900 0.046 0.000 1.025 375 G CA 1.169 46.279 45.100 0.016 0.000 0.769 375 G HN 0.605 nan 8.290 nan 0.000 0.507 376 T N -1.148 113.457 114.554 0.084 0.000 2.612 376 T HA 0.177 4.527 4.350 0.001 0.000 0.259 376 T C 1.675 176.417 174.700 0.070 0.000 1.065 376 T CA 1.401 63.556 62.100 0.092 0.000 1.167 376 T CB -0.185 68.768 68.868 0.141 0.000 0.863 376 T HN 1.436 nan 8.240 nan 0.000 0.407 377 I N -0.079 120.545 120.570 0.089 0.000 2.392 377 I HA 0.654 4.824 4.170 0.001 0.000 0.295 377 I C -0.912 175.276 176.117 0.118 0.000 0.985 377 I CA -1.400 59.937 61.300 0.062 0.000 1.221 377 I CB 1.591 39.629 38.000 0.062 0.000 1.366 377 I HN 0.073 nan 8.210 nan 0.000 0.467 378 K N 5.345 125.757 120.400 0.021 0.000 2.203 378 K HA 0.718 5.038 4.320 0.001 0.000 0.251 378 K C -1.480 175.096 176.600 -0.040 0.000 0.944 378 K CA -0.421 55.909 56.287 0.071 0.000 0.829 378 K CB 2.225 34.730 32.500 0.009 0.000 1.125 378 K HN 0.470 nan 8.250 nan 0.000 0.430 379 F N 0.277 120.246 119.950 0.031 0.000 2.629 379 F HA 0.303 4.831 4.527 0.001 0.000 0.316 379 F C -0.466 175.387 175.800 0.088 0.000 1.081 379 F CA -0.817 57.194 58.000 0.017 0.000 0.954 379 F CB 2.475 41.467 39.000 -0.012 0.000 1.337 379 F HN 0.523 nan 8.300 nan 0.000 0.474 380 E N 1.329 121.679 120.200 0.250 0.000 2.234 380 E HA 0.659 5.009 4.350 0.001 0.000 0.266 380 E C -2.149 174.571 176.600 0.201 0.000 0.877 380 E CA -0.626 55.892 56.400 0.196 0.000 0.758 380 E CB 2.127 31.878 29.700 0.086 0.000 1.170 380 E HN 0.407 nan 8.360 nan 0.000 0.415 381 V N 2.957 123.008 119.914 0.228 0.000 2.407 381 V HA 0.676 4.796 4.120 0.001 0.000 0.291 381 V C -0.165 176.008 176.094 0.132 0.000 1.018 381 V CA -0.388 62.017 62.300 0.175 0.000 0.842 381 V CB 0.937 32.885 31.823 0.209 0.000 0.996 381 V HN 0.780 nan 8.190 nan 0.000 0.426 382 K N 3.472 123.942 120.400 0.116 0.000 2.378 382 K HA 0.864 5.184 4.320 0.001 0.000 0.252 382 K C -1.065 175.606 176.600 0.119 0.000 0.931 382 K CA -0.540 55.800 56.287 0.089 0.000 0.794 382 K CB 2.038 34.570 32.500 0.054 0.000 1.181 382 K HN 0.437 nan 8.250 nan 0.000 0.425 383 V N 1.843 121.801 119.914 0.072 0.000 2.481 383 V HA 0.484 4.604 4.120 0.001 0.000 0.286 383 V C -0.742 175.414 176.094 0.103 0.000 1.042 383 V CA -0.364 61.984 62.300 0.080 0.000 0.928 383 V CB 1.642 33.470 31.823 0.009 0.000 0.986 383 V HN 0.995 nan 8.190 nan 0.000 0.462 384 D N 3.012 123.509 120.400 0.162 0.000 2.405 384 D HA 0.540 5.180 4.640 0.001 0.000 0.264 384 D C 0.436 176.804 176.300 0.114 0.000 1.240 384 D CA 0.902 54.984 54.000 0.136 0.000 0.893 384 D CB 0.574 41.478 40.800 0.173 0.000 1.198 384 D HN 0.858 nan 8.370 nan 0.000 0.514 385 G N 3.335 112.175 108.800 0.067 0.000 2.552 385 G HA2 -0.333 3.627 3.960 0.001 0.000 0.267 385 G HA3 -0.333 3.627 3.960 0.001 0.000 0.267 385 G C 0.719 175.621 174.900 0.004 0.000 1.174 385 G CA 0.206 45.330 45.100 0.040 0.000 0.955 385 G HN 0.443 nan 8.290 nan 0.000 0.546 386 D N 0.140 120.512 120.400 -0.047 0.000 2.355 386 D HA 0.360 5.000 4.640 0.001 0.000 0.218 386 D C 1.039 177.266 176.300 -0.121 0.000 1.004 386 D CA 0.771 54.705 54.000 -0.109 0.000 0.880 386 D CB 0.400 41.080 40.800 -0.200 0.000 0.911 386 D HN 0.405 nan 8.370 nan 0.000 0.528 387 V N 0.690 120.569 119.914 -0.058 0.000 2.612 387 V HA 0.348 4.469 4.120 0.001 0.000 0.301 387 V C 0.111 176.179 176.094 -0.043 0.000 1.046 387 V CA -0.884 61.388 62.300 -0.048 0.000 0.946 387 V CB 2.244 34.054 31.823 -0.023 0.000 1.003 387 V HN -0.278 nan 8.190 nan 0.000 0.459 388 V N 4.197 124.034 119.914 -0.129 0.000 2.357 388 V HA 0.389 4.509 4.120 0.001 0.000 0.284 388 V C -0.997 174.998 176.094 -0.165 0.000 1.018 388 V CA -0.617 61.624 62.300 -0.097 0.000 0.841 388 V CB 1.026 32.773 31.823 -0.128 0.000 0.991 388 V HN 0.715 nan 8.190 nan 0.000 0.437 389 Y N 4.902 125.188 120.300 -0.023 0.000 2.341 389 Y HA 0.531 5.082 4.550 0.001 0.000 0.340 389 Y C -0.026 175.864 175.900 -0.017 0.000 0.997 389 Y CA -0.558 57.532 58.100 -0.017 0.000 1.149 389 Y CB 1.560 40.021 38.460 0.000 0.000 1.171 389 Y HN 0.524 nan 8.280 nan 0.000 0.494 390 L N 5.770 127.034 121.223 0.068 0.000 2.262 390 L HA 0.511 4.851 4.340 0.001 0.000 0.288 390 L C -0.680 176.256 176.870 0.109 0.000 1.035 390 L CA -0.449 54.414 54.840 0.038 0.000 0.820 390 L CB 0.478 42.434 42.059 -0.171 0.000 1.204 390 L HN 0.595 nan 8.230 nan 0.000 0.424 391 R N 4.356 124.931 120.500 0.124 0.000 2.435 391 R HA 0.710 5.050 4.340 0.001 0.000 0.308 391 R C -0.666 175.540 176.300 -0.158 0.000 0.975 391 R CA -0.548 55.552 56.100 -0.001 0.000 0.867 391 R CB 1.432 31.736 30.300 0.007 0.000 1.171 391 R HN 0.812 nan 8.270 nan 0.000 0.470 392 A N 4.786 127.285 122.820 -0.535 0.000 2.524 392 A HA 0.171 4.491 4.320 0.001 0.000 0.250 392 A C -0.353 176.903 177.584 -0.546 0.000 1.078 392 A CA -0.206 51.160 52.037 -1.118 0.000 0.761 392 A CB 0.091 18.277 19.000 -1.358 0.000 1.012 392 A HN 0.537 nan 8.150 nan 0.000 0.500 393 L N 2.367 123.327 121.223 -0.438 0.000 2.367 393 L HA 0.559 4.899 4.340 0.001 0.000 0.275 393 L C 0.895 177.673 176.870 -0.154 0.000 1.129 393 L CA 1.322 56.036 54.840 -0.209 0.000 0.839 393 L CB 0.772 42.759 42.059 -0.120 0.000 1.133 393 L HN 0.939 nan 8.230 nan 0.000 0.453 394 G N 2.993 111.739 108.800 -0.089 0.000 2.299 394 G HA2 0.164 4.125 3.960 0.001 0.000 0.312 394 G HA3 0.164 4.125 3.960 0.001 0.000 0.312 394 G C 0.211 175.082 174.900 -0.048 0.000 1.654 394 G CA -0.810 44.274 45.100 -0.026 0.000 0.912 394 G HN 0.465 nan 8.290 nan 0.000 0.667 395 R N 0.929 121.400 120.500 -0.050 0.000 2.152 395 R HA 0.005 4.345 4.340 0.001 0.000 0.232 395 R C 2.313 178.514 176.300 -0.165 0.000 1.117 395 R CA 1.947 57.996 56.100 -0.085 0.000 0.981 395 R CB 0.176 30.437 30.300 -0.065 0.000 0.870 395 R HN 0.568 nan 8.270 nan 0.000 0.451 396 A N -1.106 121.555 122.820 -0.265 0.000 2.382 396 A HA 0.301 4.621 4.320 0.001 0.000 0.228 396 A C 0.111 177.085 177.584 -1.017 0.000 1.217 396 A CA -0.077 51.570 52.037 -0.650 0.000 0.923 396 A CB 0.573 19.058 19.000 -0.858 0.000 0.979 396 A HN 0.062 nan 8.150 nan 0.000 0.515 397 F N -1.087 118.844 119.950 -0.031 0.000 2.922 397 F HA 0.597 5.125 4.527 0.001 0.000 0.345 397 F C 0.815 176.584 175.800 -0.051 0.000 1.209 397 F CA 0.206 58.193 58.000 -0.023 0.000 1.018 397 F CB 0.322 39.313 39.000 -0.015 0.000 1.472 397 F HN 0.344 nan 8.300 nan 0.000 0.521 398 T N -1.452 113.246 114.554 0.240 0.000 0.541 398 T HA -0.129 4.222 4.350 0.001 0.000 0.774 398 T C -1.128 173.649 174.700 0.129 0.000 0.992 398 T CA -0.012 62.129 62.100 0.068 0.000 4.077 398 T CB -1.615 67.115 68.868 -0.232 0.000 2.303 398 T HN 1.367 nan 8.240 nan 0.000 0.398 399 Y N -1.590 118.743 120.300 0.056 0.000 2.968 399 Y HA 0.934 5.485 4.550 0.001 0.000 0.316 399 Y C 0.292 176.238 175.900 0.077 0.000 1.359 399 Y CA -0.740 57.406 58.100 0.076 0.000 1.107 399 Y CB 0.533 39.059 38.460 0.109 0.000 1.374 399 Y HN 1.001 nan 8.280 nan 0.000 0.621 400 T N 1.802 116.555 114.554 0.331 0.000 3.071 400 T HA 0.548 4.898 4.350 0.001 0.000 0.311 400 T C -1.259 173.607 174.700 0.278 0.000 1.042 400 T CA -0.419 61.817 62.100 0.226 0.000 1.028 400 T CB 0.977 69.951 68.868 0.178 0.000 1.068 400 T HN 0.558 nan 8.240 nan 0.000 0.451 401 I N 5.126 125.817 120.570 0.202 0.000 2.436 401 I HA 0.405 4.575 4.170 0.001 0.000 0.289 401 I C -2.351 173.695 176.117 -0.119 0.000 1.010 401 I CA -2.666 58.678 61.300 0.073 0.000 1.098 401 I CB 2.924 40.962 38.000 0.063 0.000 1.266 401 I HN 0.300 nan 8.210 nan 0.000 0.434 402 P HA 0.392 nan 4.420 nan 0.000 0.292 402 P C -1.294 175.714 177.300 -0.487 0.000 1.287 402 P CA -0.376 62.370 63.100 -0.589 0.000 0.800 402 P CB 1.413 32.790 31.700 -0.539 0.000 0.945 403 L N 3.958 124.931 121.223 -0.417 0.000 2.341 403 L HA 0.498 4.838 4.340 0.001 0.000 0.278 403 L C -0.132 176.641 176.870 -0.161 0.000 1.005 403 L CA -0.905 53.727 54.840 -0.347 0.000 0.818 403 L CB 1.242 43.153 42.059 -0.247 0.000 1.259 403 L HN 0.212 nan 8.230 nan 0.000 0.418 404 F N 2.715 122.306 119.950 -0.599 0.000 2.410 404 F HA 0.445 4.972 4.527 0.001 0.000 0.349 404 F C -2.056 173.430 175.800 -0.524 0.000 1.117 404 F CA -3.508 54.127 58.000 -0.607 0.000 1.104 404 F CB 1.022 39.514 39.000 -0.847 0.000 1.122 404 F HN 0.151 nan 8.300 nan 0.000 0.483 405 P HA 0.118 nan 4.420 nan 0.000 0.276 405 P C 0.507 177.808 177.300 0.002 0.000 1.243 405 P CA 0.149 63.201 63.100 -0.081 0.000 0.768 405 P CB 1.006 32.652 31.700 -0.090 0.000 0.856 406 E N 2.403 122.657 120.200 0.090 0.000 2.372 406 E HA 0.096 4.446 4.350 0.001 0.000 0.201 406 E C -0.556 176.137 176.600 0.156 0.000 0.938 406 E CA 0.469 56.987 56.400 0.198 0.000 0.944 406 E CB 0.563 30.471 29.700 0.347 0.000 0.937 406 E HN 0.148 nan 8.360 nan 0.000 0.495 407 V N 2.317 122.308 119.914 0.128 0.000 2.569 407 V HA 0.359 4.479 4.120 0.001 0.000 0.301 407 V C -0.795 175.353 176.094 0.091 0.000 1.044 407 V CA -0.649 61.741 62.300 0.150 0.000 0.874 407 V CB 1.874 33.861 31.823 0.273 0.000 1.002 407 V HN 0.118 nan 8.190 nan 0.000 0.424 408 L N 4.742 126.032 121.223 0.111 0.000 2.349 408 L HA 0.737 5.077 4.340 0.001 0.000 0.278 408 L C -0.332 176.630 176.870 0.153 0.000 0.996 408 L CA -0.349 54.536 54.840 0.074 0.000 0.825 408 L CB 2.051 44.142 42.059 0.054 0.000 1.243 408 L HN 0.634 nan 8.230 nan 0.000 0.412 409 E N 1.239 121.501 120.200 0.102 0.000 2.429 409 E HA 0.212 4.563 4.350 0.001 0.000 0.276 409 E C -0.174 176.445 176.600 0.032 0.000 0.953 409 E CA -0.784 55.702 56.400 0.143 0.000 0.787 409 E CB 2.364 32.195 29.700 0.219 0.000 1.307 409 E HN 0.420 nan 8.360 nan 0.000 0.458 410 E N 0.807 121.031 120.200 0.041 0.000 2.209 410 E HA -0.189 4.161 4.350 0.001 0.000 0.196 410 E C 0.248 176.867 176.600 0.030 0.000 0.993 410 E CA 1.612 58.007 56.400 -0.008 0.000 0.819 410 E CB 0.063 29.782 29.700 0.031 0.000 0.745 410 E HN 0.469 nan 8.360 nan 0.000 0.477 411 D N -2.187 118.272 120.400 0.097 0.000 2.563 411 D HA 0.100 4.740 4.640 0.001 0.000 0.237 411 D C -0.352 176.092 176.300 0.240 0.000 1.282 411 D CA -0.426 53.661 54.000 0.144 0.000 0.816 411 D CB -0.263 40.626 40.800 0.149 0.000 1.066 411 D HN -0.032 nan 8.370 nan 0.000 0.501 412 F N 0.579 120.524 119.950 -0.008 0.000 2.639 412 F HA 0.492 5.019 4.527 0.001 0.000 0.320 412 F C -2.245 173.525 175.800 -0.051 0.000 1.128 412 F CA -0.950 57.009 58.000 -0.068 0.000 1.037 412 F CB 1.251 40.208 39.000 -0.072 0.000 1.288 412 F HN -0.167 nan 8.300 nan 0.000 0.463 413 I N 5.607 125.695 120.570 -0.803 0.000 2.533 413 I HA 0.401 4.571 4.170 0.001 0.000 0.290 413 I C -1.232 174.415 176.117 -0.783 0.000 1.056 413 I CA -0.850 60.112 61.300 -0.563 0.000 1.057 413 I CB 2.323 40.174 38.000 -0.250 0.000 1.240 413 I HN 0.543 nan 8.210 nan 0.000 0.423 414 K N 5.813 125.929 120.400 -0.474 0.000 2.413 414 K HA 0.708 5.028 4.320 0.001 0.000 0.257 414 K C -1.505 175.103 176.600 0.014 0.000 0.946 414 K CA -0.290 55.885 56.287 -0.187 0.000 0.823 414 K CB 1.500 34.056 32.500 0.093 0.000 1.109 414 K HN 0.715 nan 8.250 nan 0.000 0.427 415 C N 2.825 122.136 119.300 0.019 0.000 2.848 415 C HA 0.672 5.133 4.460 0.001 0.000 0.317 415 C C -1.254 173.643 174.990 -0.155 0.000 1.260 415 C CA -0.982 57.987 59.018 -0.082 0.000 1.656 415 C CB 0.646 28.320 27.740 -0.110 0.000 2.174 415 C HN 0.900 nan 8.230 nan 0.000 0.479 416 Y N -1.163 118.948 120.300 -0.314 0.000 2.553 416 Y HA 0.832 5.383 4.550 0.001 0.000 0.347 416 Y C -0.342 175.368 175.900 -0.317 0.000 1.019 416 Y CA -0.760 57.044 58.100 -0.493 0.000 1.032 416 Y CB 1.159 39.105 38.460 -0.857 0.000 1.284 416 Y HN 0.608 nan 8.280 nan 0.000 0.466 417 T N 1.889 116.397 114.554 -0.076 0.000 2.888 417 T HA 0.587 4.937 4.350 0.001 0.000 0.288 417 T C -1.648 173.040 174.700 -0.020 0.000 1.063 417 T CA -0.934 61.068 62.100 -0.163 0.000 1.010 417 T CB 1.081 69.889 68.868 -0.099 0.000 1.214 417 T HN 0.746 nan 8.240 nan 0.000 0.533 418 L N 2.649 123.827 121.223 -0.076 0.000 2.280 418 L HA 0.580 4.920 4.340 0.001 0.000 0.287 418 L C -0.386 176.478 176.870 -0.010 0.000 1.023 418 L CA -0.452 54.373 54.840 -0.024 0.000 0.819 418 L CB 1.512 43.545 42.059 -0.043 0.000 1.212 418 L HN 0.538 nan 8.230 nan 0.000 0.420 419 S N 4.566 120.271 115.700 0.008 0.000 2.647 419 S HA 0.355 4.826 4.470 0.001 0.000 0.300 419 S C -0.303 174.297 174.600 -0.001 0.000 1.129 419 S CA -0.578 57.623 58.200 0.003 0.000 1.029 419 S CB 0.621 63.827 63.200 0.010 0.000 1.007 419 S HN 0.753 nan 8.310 nan 0.000 0.484 420 N N 3.291 121.988 118.700 -0.006 0.000 2.608 420 N HA -0.210 4.531 4.740 0.001 0.000 0.273 420 N C 1.018 176.527 175.510 -0.002 0.000 1.133 420 N CA 0.996 54.043 53.050 -0.006 0.000 0.726 420 N CB -1.048 37.433 38.487 -0.010 0.000 0.890 420 N HN 1.287 nan 8.380 nan 0.000 0.548 421 G N 0.439 109.238 108.800 -0.001 0.000 2.826 421 G HA2 -0.403 3.557 3.960 0.001 0.000 0.235 421 G HA3 -0.403 3.557 3.960 0.001 0.000 0.235 421 G C 0.375 175.274 174.900 -0.003 0.000 1.159 421 G CA 1.309 46.409 45.100 -0.001 0.000 0.756 421 G HN 0.612 nan 8.290 nan 0.000 0.525 422 R N 0.962 121.462 120.500 0.000 0.000 2.720 422 R HA 0.504 4.844 4.340 0.001 0.000 0.272 422 R C 0.333 176.640 176.300 0.011 0.000 0.991 422 R CA -0.454 55.647 56.100 0.001 0.000 1.010 422 R CB 0.952 31.258 30.300 0.010 0.000 1.141 422 R HN 0.504 nan 8.270 nan 0.000 0.494 423 K N 1.754 122.152 120.400 -0.004 0.000 2.350 423 K HA 0.146 4.466 4.320 0.001 0.000 0.279 423 K C -0.385 176.281 176.600 0.110 0.000 1.027 423 K CA 0.054 56.339 56.287 -0.004 0.000 0.969 423 K CB 0.903 33.252 32.500 -0.252 0.000 0.954 423 K HN 0.422 nan 8.250 nan 0.000 0.474 424 M N 3.788 123.453 119.600 0.108 0.000 2.227 424 M HA 0.272 4.752 4.480 0.001 0.000 0.335 424 M C -1.630 174.809 176.300 0.231 0.000 1.053 424 M CA -0.784 54.632 55.300 0.195 0.000 0.973 424 M CB 0.817 33.498 32.600 0.135 0.000 1.623 424 M HN 0.587 nan 8.290 nan 0.000 0.434 425 Y N 2.690 123.085 120.300 0.159 0.000 2.335 425 Y HA 0.707 5.257 4.550 0.000 0.000 0.323 425 Y C 0.139 176.183 175.900 0.240 0.000 1.224 425 Y CA -0.701 57.513 58.100 0.189 0.000 1.241 425 Y CB 1.518 40.060 38.460 0.137 0.000 1.235 425 Y HN 0.712 nan 8.280 nan 0.000 0.492 426 A N 2.064 125.066 122.820 0.304 0.000 2.381 426 A HA 0.749 5.069 4.320 0.001 0.000 0.299 426 A C -1.243 176.328 177.584 -0.021 0.000 1.049 426 A CA -0.846 51.285 52.037 0.157 0.000 0.715 426 A CB 0.902 19.878 19.000 -0.039 0.000 1.222 426 A HN 0.694 nan 8.150 nan 0.000 0.428 427 E N 0.707 120.841 120.200 -0.110 0.000 2.183 427 E HA 0.663 5.014 4.350 0.001 0.000 0.271 427 E C -1.575 174.766 176.600 -0.432 0.000 0.919 427 E CA -0.104 56.133 56.400 -0.271 0.000 0.781 427 E CB 1.678 31.325 29.700 -0.088 0.000 1.140 427 E HN 0.461 nan 8.360 nan 0.000 0.402 428 F N 2.119 121.779 119.950 -0.484 0.000 2.467 428 F HA 0.400 4.927 4.527 0.001 0.000 0.336 428 F C -0.794 174.805 175.800 -0.335 0.000 1.123 428 F CA -0.654 57.193 58.000 -0.255 0.000 0.964 428 F CB 0.939 39.815 39.000 -0.207 0.000 1.136 428 F HN 0.395 nan 8.300 nan 0.000 0.447 429 Y N 4.433 124.876 120.300 0.238 0.000 2.334 429 Y HA 0.538 5.089 4.550 0.001 0.000 0.336 429 Y C -0.159 175.866 175.900 0.207 0.000 0.960 429 Y CA -0.859 57.389 58.100 0.247 0.000 1.164 429 Y CB 1.072 39.664 38.460 0.220 0.000 1.155 429 Y HN 0.337 nan 8.280 nan 0.000 0.478 430 I N 4.669 125.406 120.570 0.278 0.000 2.328 430 I HA 0.367 4.538 4.170 0.001 0.000 0.287 430 I C -0.059 176.151 176.117 0.156 0.000 1.012 430 I CA -0.464 60.948 61.300 0.187 0.000 1.195 430 I CB 1.265 39.332 38.000 0.112 0.000 1.350 430 I HN 0.526 nan 8.210 nan 0.000 0.464 431 K N 3.856 124.336 120.400 0.133 0.000 1.956 431 K HA 0.314 4.635 4.320 0.001 0.000 0.245 431 K C -0.590 176.051 176.600 0.068 0.000 1.015 431 K CA -0.612 55.734 56.287 0.099 0.000 0.864 431 K CB 0.671 33.232 32.500 0.102 0.000 1.570 431 K HN 0.386 nan 8.250 nan 0.000 0.577 432 D N 2.895 123.327 120.400 0.053 0.000 4.017 432 D HA -0.178 4.462 4.640 0.001 0.000 0.230 432 D C -0.613 175.705 176.300 0.031 0.000 1.088 432 D CA 0.689 54.711 54.000 0.037 0.000 1.718 432 D CB -0.982 39.836 40.800 0.031 0.000 1.251 432 D HN 0.481 nan 8.370 nan 0.000 0.599 433 N N -0.449 118.269 118.700 0.030 0.000 2.714 433 N HA -0.225 4.516 4.740 0.001 0.000 0.252 433 N C 0.030 175.551 175.510 0.018 0.000 1.014 433 N CA 1.708 54.770 53.050 0.020 0.000 0.735 433 N CB -0.876 37.617 38.487 0.010 0.000 0.924 433 N HN 0.749 nan 8.380 nan 0.000 0.540 434 K N -1.314 119.108 120.400 0.037 0.000 2.532 434 K HA 0.767 5.088 4.320 0.001 0.000 0.265 434 K C -0.759 175.894 176.600 0.088 0.000 0.948 434 K CA -0.382 55.928 56.287 0.039 0.000 0.842 434 K CB 1.901 34.425 32.500 0.041 0.000 1.392 434 K HN 0.033 nan 8.250 nan 0.000 0.436 435 V N 2.169 122.145 119.914 0.104 0.000 2.569 435 V HA 0.409 4.529 4.120 0.001 0.000 0.301 435 V C -1.406 174.875 176.094 0.311 0.000 1.044 435 V CA -0.979 61.464 62.300 0.238 0.000 0.874 435 V CB 1.633 33.648 31.823 0.320 0.000 1.002 435 V HN 0.937 nan 8.190 nan 0.000 0.424 436 D N 3.641 124.241 120.400 0.332 0.000 2.233 436 D HA 0.621 5.261 4.640 0.001 0.000 0.240 436 D C -0.705 175.771 176.300 0.293 0.000 1.074 436 D CA -0.194 53.981 54.000 0.291 0.000 0.838 436 D CB 1.999 42.923 40.800 0.207 0.000 1.124 436 D HN 0.415 nan 8.370 nan 0.000 0.475 437 L N 4.066 125.370 121.223 0.136 0.000 2.333 437 L HA 0.523 4.864 4.340 0.001 0.000 0.280 437 L C -1.717 175.093 176.870 -0.099 0.000 1.004 437 L CA -0.500 54.198 54.840 -0.236 0.000 0.820 437 L CB 1.151 42.817 42.059 -0.656 0.000 1.247 437 L HN 0.299 nan 8.230 nan 0.000 0.416 438 I N 6.136 126.669 120.570 -0.061 0.000 2.382 438 I HA 0.374 4.545 4.170 0.001 0.000 0.286 438 I C -1.156 175.011 176.117 0.084 0.000 1.002 438 I CA -0.330 61.007 61.300 0.061 0.000 1.135 438 I CB 1.163 39.267 38.000 0.173 0.000 1.288 438 I HN 0.589 nan 8.210 nan 0.000 0.448 439 F N 6.977 126.877 119.950 -0.083 0.000 2.617 439 F HA 0.389 4.916 4.527 0.000 0.000 0.325 439 F C 0.706 176.508 175.800 0.002 0.000 1.179 439 F CA -0.206 57.758 58.000 -0.061 0.000 0.965 439 F CB 0.772 39.691 39.000 -0.134 0.000 1.232 439 F HN 0.749 nan 8.300 nan 0.000 0.461 440 E N 3.462 123.363 120.200 -0.499 0.000 3.211 440 E HA -0.371 3.980 4.350 0.001 0.000 0.393 440 E C 1.069 177.460 176.600 -0.350 0.000 1.515 440 E CA 2.278 58.360 56.400 -0.529 0.000 1.385 440 E CB -0.616 28.566 29.700 -0.864 0.000 1.616 440 E HN 0.856 nan 8.360 nan 0.000 0.489 441 R N 0.393 120.600 120.500 -0.489 0.000 2.240 441 R HA 0.047 4.387 4.340 0.001 0.000 0.203 441 R C 0.749 176.835 176.300 -0.356 0.000 1.011 441 R CA 0.581 56.414 56.100 -0.444 0.000 1.007 441 R CB -0.128 29.824 30.300 -0.581 0.000 0.911 441 R HN 0.157 nan 8.270 nan 0.000 0.468 442 Y N 1.313 121.573 120.300 -0.067 0.000 2.316 442 Y HA 0.407 4.958 4.550 0.001 0.000 0.324 442 Y C 0.208 176.099 175.900 -0.015 0.000 1.267 442 Y CA -1.179 56.909 58.100 -0.020 0.000 1.311 442 Y CB 0.730 39.184 38.460 -0.010 0.000 1.267 442 Y HN -0.105 nan 8.280 nan 0.000 0.516 443 R N 2.323 122.945 120.500 0.204 0.000 2.532 443 R HA 0.681 5.021 4.340 0.001 0.000 0.297 443 R C -2.322 174.052 176.300 0.123 0.000 0.984 443 R CA -0.495 55.679 56.100 0.123 0.000 0.884 443 R CB 0.768 31.131 30.300 0.106 0.000 1.182 443 R HN 0.823 nan 8.270 nan 0.000 0.442 444 L N 5.904 127.183 121.223 0.093 0.000 2.410 444 L HA 0.569 4.909 4.340 0.001 0.000 0.270 444 L C -0.550 176.487 176.870 0.279 0.000 0.983 444 L CA -0.901 54.028 54.840 0.148 0.000 0.822 444 L CB 2.473 44.554 42.059 0.037 0.000 1.285 444 L HN 0.525 nan 8.230 nan 0.000 0.409 445 I N 2.400 123.111 120.570 0.234 0.000 2.354 445 I HA 0.253 4.423 4.170 0.001 0.000 0.292 445 I C 0.122 176.214 176.117 -0.040 0.000 0.989 445 I CA -1.000 60.392 61.300 0.154 0.000 1.188 445 I CB 1.797 39.843 38.000 0.077 0.000 1.342 445 I HN 0.529 nan 8.210 nan 0.000 0.457 446 K N 5.851 126.053 120.400 -0.330 0.000 2.477 446 K HA 0.089 4.409 4.320 0.001 0.000 0.275 446 K C -0.259 176.120 176.600 -0.369 0.000 1.054 446 K CA 0.946 56.740 56.287 -0.822 0.000 1.135 446 K CB 0.095 32.261 32.500 -0.557 0.000 0.854 446 K HN 0.768 nan 8.250 nan 0.000 0.484 447 S N 0.000 115.500 115.700 -0.333 0.000 2.498 447 S HA 0.000 4.470 4.470 0.001 0.000 0.327 447 S CA 0.000 58.115 58.200 -0.142 0.000 1.107 447 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 447 S HN 0.000 nan 8.310 nan 0.000 0.517