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 3hdb_1_A DATA FIRST_RESID 193 DATA SEQUENCE YDPFKYVETV FVVDKAMVTK YNGDLDKIKT KMYEAANNMN EMYRYMFFRV DATA SEQUENCE VMVGLIIWTE EDKITVKPDV DYTLNAFAEW RKTYLLAEKK HDNAQLITGI DATA SEQUENCE DFRGSIIGYA YIGSMcHPKR SVGIIQDYSP INLVLAVIMA HEMGHNLGIH DATA SEQUENCE HDDGYcYcGG YPcIMGPSIS PEPSKFFSNc SYIQCWDFIM NHNPEcIDNE DATA SEQUENCE PLGTDIISPP LcGNELLEVG EEcDcGTPEN cQNPccDAAT cKLKSGSQcG DATA SEQUENCE HGKccEQcKF RTSGTEcRAS MSEcDPAEHc TGQSSEcPAD VFHKNGEPcL DATA SEQUENCE DNYGYcYNGN cPIMYHQcYA LFGADIYEAE DScFESNKKG NYYGYcRKEN DATA SEQUENCE GKKIPcASED VKcGRLYcKD DSPGQNNPcK MFYSNDDEHK GMVLPGTKcA DATA SEQUENCE DGKVcSNGHc VDVTTAY 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 193 Y HA 0.000 nan 4.550 nan 0.000 0.201 193 Y C 0.000 175.911 175.900 0.018 0.000 1.272 193 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 193 Y CB 0.000 38.439 38.460 -0.035 0.000 1.050 194 D N 8.713 128.879 120.400 -0.391 0.000 2.336 194 D HA 0.264 4.904 4.640 -0.000 0.000 0.249 194 D C -1.647 174.199 176.300 -0.756 0.000 1.213 194 D CA -2.170 51.627 54.000 -0.339 0.000 0.870 194 D CB 1.633 42.397 40.800 -0.061 0.000 1.076 194 D HN 0.378 nan 8.370 nan 0.000 0.483 195 P HA -0.026 nan 4.420 nan 0.000 0.222 195 P C 0.180 177.251 177.300 -0.382 0.000 1.153 195 P CA 0.394 63.100 63.100 -0.658 0.000 0.798 195 P CB 0.133 31.505 31.700 -0.548 0.000 0.796 196 F N 0.706 120.579 119.950 -0.128 0.000 2.375 196 F HA 0.289 4.815 4.527 -0.000 0.000 0.333 196 F C 1.390 176.923 175.800 -0.444 0.000 1.104 196 F CA -0.303 57.582 58.000 -0.191 0.000 1.149 196 F CB 0.571 39.368 39.000 -0.339 0.000 1.190 196 F HN -0.375 nan 8.300 nan 0.000 0.533 197 K N 1.890 121.984 120.400 -0.510 0.000 2.185 197 K HA 0.477 4.797 4.320 -0.000 0.000 0.240 197 K C -1.566 174.550 176.600 -0.807 0.000 0.983 197 K CA -0.855 54.992 56.287 -0.732 0.000 0.873 197 K CB 1.695 33.407 32.500 -1.314 0.000 1.118 197 K HN 0.498 nan 8.250 nan 0.000 0.441 198 Y N -0.716 119.478 120.300 -0.176 0.000 2.331 198 Y HA 0.258 4.807 4.550 -0.001 0.000 0.326 198 Y C -0.311 175.584 175.900 -0.008 0.000 1.020 198 Y CA -1.083 56.992 58.100 -0.042 0.000 1.136 198 Y CB 1.605 40.060 38.460 -0.010 0.000 1.157 198 Y HN 0.029 nan 8.280 nan 0.000 0.444 199 V N 3.318 123.325 119.914 0.155 0.000 2.320 199 V HA 0.221 4.341 4.120 -0.000 0.000 0.265 199 V C -0.076 176.079 176.094 0.101 0.000 1.048 199 V CA -0.909 61.458 62.300 0.111 0.000 0.865 199 V CB 0.581 32.440 31.823 0.059 0.000 1.043 199 V HN 0.725 nan 8.190 nan 0.000 0.474 200 E N 3.355 123.612 120.200 0.095 0.000 2.070 200 E HA 0.286 4.636 4.350 -0.000 0.000 0.282 200 E C -0.222 176.416 176.600 0.063 0.000 1.104 200 E CA -0.079 56.371 56.400 0.084 0.000 0.876 200 E CB 0.657 30.406 29.700 0.082 0.000 1.055 200 E HN 0.667 nan 8.360 nan 0.000 0.401 201 T N 2.006 116.550 114.554 -0.016 0.000 2.797 201 T HA 0.328 4.678 4.350 -0.000 0.000 0.279 201 T C -0.149 174.327 174.700 -0.373 0.000 0.991 201 T CA -0.690 61.275 62.100 -0.226 0.000 0.979 201 T CB 1.479 70.109 68.868 -0.396 0.000 0.943 201 T HN 0.066 nan 8.240 nan 0.000 0.444 202 V N 3.960 123.613 119.914 -0.434 0.000 2.394 202 V HA 0.481 4.601 4.120 -0.000 0.000 0.282 202 V C -0.741 175.085 176.094 -0.447 0.000 1.031 202 V CA -0.764 61.305 62.300 -0.385 0.000 0.881 202 V CB 0.478 32.020 31.823 -0.469 0.000 0.982 202 V HN 0.775 nan 8.190 nan 0.000 0.451 203 F N 3.606 123.570 119.950 0.023 0.000 2.420 203 F HA 0.625 5.152 4.527 -0.001 0.000 0.342 203 F C 0.099 175.867 175.800 -0.054 0.000 1.113 203 F CA -0.797 57.206 58.000 0.005 0.000 1.059 203 F CB 1.789 40.779 39.000 -0.018 0.000 1.128 203 F HN 0.150 nan 8.300 nan 0.000 0.475 204 V N 4.426 124.368 119.914 0.046 0.000 2.378 204 V HA 0.392 4.511 4.120 -0.000 0.000 0.288 204 V C -0.533 175.338 176.094 -0.371 0.000 1.016 204 V CA -0.811 61.341 62.300 -0.247 0.000 0.840 204 V CB 1.665 33.301 31.823 -0.313 0.000 0.994 204 V HN 0.499 nan 8.190 nan 0.000 0.431 205 V N 5.371 125.061 119.914 -0.375 0.000 2.370 205 V HA 0.347 4.466 4.120 -0.000 0.000 0.279 205 V C 0.051 175.980 176.094 -0.274 0.000 1.029 205 V CA -0.643 61.499 62.300 -0.263 0.000 0.870 205 V CB 1.672 33.397 31.823 -0.163 0.000 0.984 205 V HN 1.028 nan 8.190 nan 0.000 0.451 206 D N 4.158 124.462 120.400 -0.161 0.000 2.411 206 D HA 0.091 4.730 4.640 -0.000 0.000 0.251 206 D C 1.033 177.403 176.300 0.118 0.000 1.201 206 D CA -0.632 53.407 54.000 0.065 0.000 0.996 206 D CB 1.149 42.024 40.800 0.124 0.000 1.101 206 D HN 0.354 nan 8.370 nan 0.000 0.504 207 K N -0.030 120.480 120.400 0.184 0.000 2.057 207 K HA -0.127 4.192 4.320 -0.000 0.000 0.207 207 K C 1.989 178.629 176.600 0.067 0.000 1.049 207 K CA 1.456 57.814 56.287 0.119 0.000 0.931 207 K CB -0.514 32.045 32.500 0.099 0.000 0.714 207 K HN 0.475 nan 8.250 nan 0.000 0.440 208 A N 0.970 123.820 122.820 0.050 0.000 1.940 208 A HA -0.196 4.123 4.320 -0.000 0.000 0.219 208 A C 2.131 179.727 177.584 0.020 0.000 1.176 208 A CA 1.631 53.677 52.037 0.014 0.000 0.631 208 A CB -0.464 18.529 19.000 -0.011 0.000 0.814 208 A HN 0.309 nan 8.150 nan 0.000 0.446 209 M N -0.585 119.043 119.600 0.045 0.000 2.067 209 M HA -0.129 4.351 4.480 -0.000 0.000 0.260 209 M C 2.278 178.688 176.300 0.184 0.000 1.069 209 M CA 1.468 56.839 55.300 0.119 0.000 1.117 209 M CB -1.225 31.418 32.600 0.072 0.000 1.334 209 M HN 0.273 nan 8.290 nan 0.000 0.407 210 V N 0.338 120.316 119.914 0.107 0.000 2.282 210 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 210 V C 2.410 178.558 176.094 0.089 0.000 1.057 210 V CA 2.369 64.727 62.300 0.096 0.000 1.032 210 V CB -1.386 30.478 31.823 0.068 0.000 0.645 210 V HN 0.518 nan 8.190 nan 0.000 0.447 211 T N -0.519 114.066 114.554 0.051 0.000 2.674 211 T HA -0.248 4.102 4.350 -0.000 0.000 0.265 211 T C 1.941 176.628 174.700 -0.022 0.000 1.039 211 T CA 1.772 63.881 62.100 0.014 0.000 1.150 211 T CB -0.281 68.587 68.868 -0.000 0.000 0.864 211 T HN 0.477 nan 8.240 nan 0.000 0.427 212 K N 0.231 120.597 120.400 -0.057 0.000 2.127 212 K HA -0.165 4.154 4.320 -0.000 0.000 0.208 212 K C 1.087 177.471 176.600 -0.361 0.000 1.047 212 K CA 1.549 57.704 56.287 -0.220 0.000 0.927 212 K CB -0.211 32.115 32.500 -0.290 0.000 0.716 212 K HN 0.448 nan 8.250 nan 0.000 0.450 213 Y N 0.479 120.754 120.300 -0.041 0.000 2.532 213 Y HA 0.184 4.734 4.550 -0.000 0.000 0.283 213 Y C 0.242 176.122 175.900 -0.032 0.000 1.181 213 Y CA -0.125 57.951 58.100 -0.041 0.000 1.256 213 Y CB 0.002 38.432 38.460 -0.049 0.000 1.112 213 Y HN 0.191 nan 8.280 nan 0.000 0.521 214 N N 0.454 119.181 118.700 0.045 0.000 2.747 214 N HA -0.225 4.514 4.740 -0.000 0.000 0.249 214 N C 1.092 176.627 175.510 0.042 0.000 1.107 214 N CA 0.497 53.563 53.050 0.026 0.000 0.707 214 N CB -0.988 37.505 38.487 0.011 0.000 1.054 214 N HN 0.768 nan 8.380 nan 0.000 0.555 215 G N 0.286 109.121 108.800 0.059 0.000 2.162 215 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.260 215 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.260 215 G C -0.186 174.738 174.900 0.040 0.000 0.976 215 G CA 0.466 45.594 45.100 0.046 0.000 0.655 215 G HN 0.616 nan 8.290 nan 0.000 0.533 216 D N 0.928 121.361 120.400 0.055 0.000 2.498 216 D HA 0.313 4.953 4.640 -0.000 0.000 0.229 216 D C 1.970 178.262 176.300 -0.014 0.000 1.188 216 D CA -0.276 53.741 54.000 0.029 0.000 1.028 216 D CB -0.290 40.539 40.800 0.049 0.000 1.087 216 D HN 0.346 nan 8.370 nan 0.000 0.510 217 L N 1.863 123.073 121.223 -0.022 0.000 2.217 217 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 217 L C 1.891 178.707 176.870 -0.089 0.000 1.107 217 L CA 0.672 55.478 54.840 -0.056 0.000 0.783 217 L CB -0.185 41.858 42.059 -0.026 0.000 0.919 217 L HN 0.284 nan 8.230 nan 0.000 0.442 218 D N 0.640 121.005 120.400 -0.059 0.000 2.117 218 D HA -0.247 4.393 4.640 -0.000 0.000 0.197 218 D C 2.249 178.485 176.300 -0.107 0.000 0.987 218 D CA 1.285 55.250 54.000 -0.060 0.000 0.829 218 D CB 0.132 40.920 40.800 -0.020 0.000 0.961 218 D HN 0.068 nan 8.370 nan 0.000 0.460 219 K N -0.098 120.237 120.400 -0.109 0.000 2.097 219 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 219 K C 2.168 178.594 176.600 -0.291 0.000 1.049 219 K CA 1.070 57.267 56.287 -0.150 0.000 0.933 219 K CB -0.131 32.314 32.500 -0.092 0.000 0.717 219 K HN 0.254 nan 8.250 nan 0.000 0.442 220 I N 0.985 121.350 120.570 -0.341 0.000 2.163 220 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 220 I C 2.218 178.087 176.117 -0.412 0.000 1.081 220 I CA 1.399 62.436 61.300 -0.439 0.000 1.353 220 I CB -0.182 37.611 38.000 -0.346 0.000 1.054 220 I HN 0.160 nan 8.210 nan 0.000 0.407 221 K N 0.208 120.369 120.400 -0.398 0.000 2.032 221 K HA -0.160 4.159 4.320 -0.000 0.000 0.209 221 K C 2.078 178.124 176.600 -0.925 0.000 1.048 221 K CA 2.024 57.913 56.287 -0.662 0.000 0.927 221 K CB -0.382 31.827 32.500 -0.485 0.000 0.712 221 K HN 0.308 nan 8.250 nan 0.000 0.441 222 T N 1.243 115.527 114.554 -0.450 0.000 2.708 222 T HA -0.175 4.174 4.350 -0.000 0.000 0.266 222 T C 1.802 176.378 174.700 -0.207 0.000 1.037 222 T CA 1.430 63.410 62.100 -0.199 0.000 1.146 222 T CB -0.109 68.725 68.868 -0.057 0.000 0.865 222 T HN 0.273 nan 8.240 nan 0.000 0.435 223 K N 0.319 120.563 120.400 -0.259 0.000 2.063 223 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 223 K C 2.193 178.637 176.600 -0.261 0.000 1.048 223 K CA 1.286 57.432 56.287 -0.234 0.000 0.928 223 K CB -0.102 32.226 32.500 -0.286 0.000 0.713 223 K HN 0.142 nan 8.250 nan 0.000 0.442 224 M N -0.190 119.185 119.600 -0.375 0.000 2.156 224 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 224 M C 1.992 178.107 176.300 -0.309 0.000 1.067 224 M CA 1.488 56.537 55.300 -0.418 0.000 1.131 224 M CB -1.071 31.246 32.600 -0.471 0.000 1.368 224 M HN 0.111 nan 8.290 nan 0.000 0.416 225 Y N 1.021 121.219 120.300 -0.170 0.000 2.145 225 Y HA -0.161 4.388 4.550 -0.000 0.000 0.286 225 Y C 2.439 178.275 175.900 -0.106 0.000 1.145 225 Y CA 0.994 59.024 58.100 -0.116 0.000 1.148 225 Y CB -1.308 37.110 38.460 -0.070 0.000 0.981 225 Y HN 0.389 nan 8.280 nan 0.000 0.507 226 E N -0.216 120.009 120.200 0.042 0.000 2.077 226 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 226 E C 2.437 179.013 176.600 -0.040 0.000 0.989 226 E CA 0.995 57.393 56.400 -0.003 0.000 0.800 226 E CB -0.271 29.413 29.700 -0.027 0.000 0.746 226 E HN 0.434 nan 8.360 nan 0.000 0.452 227 A N 1.576 124.334 122.820 -0.103 0.000 1.877 227 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 227 A C 2.421 179.949 177.584 -0.093 0.000 1.186 227 A CA 1.745 53.711 52.037 -0.119 0.000 0.620 227 A CB -0.689 18.195 19.000 -0.193 0.000 0.822 227 A HN 0.296 nan 8.150 nan 0.000 0.443 228 A N 0.033 122.759 122.820 -0.157 0.000 1.940 228 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 228 A C 2.063 179.692 177.584 0.075 0.000 1.176 228 A CA 1.806 53.826 52.037 -0.028 0.000 0.631 228 A CB -0.783 18.210 19.000 -0.012 0.000 0.814 228 A HN 0.708 nan 8.150 nan 0.000 0.446 229 N N -0.285 118.443 118.700 0.047 0.000 2.188 229 N HA -0.153 4.586 4.740 -0.000 0.000 0.184 229 N C 1.578 177.121 175.510 0.056 0.000 1.018 229 N CA 1.463 54.545 53.050 0.055 0.000 0.858 229 N CB -0.253 38.254 38.487 0.034 0.000 0.989 229 N HN 0.678 nan 8.380 nan 0.000 0.426 230 N N 0.164 118.885 118.700 0.035 0.000 2.120 230 N HA -0.104 4.635 4.740 -0.000 0.000 0.188 230 N C 1.965 177.524 175.510 0.081 0.000 1.024 230 N CA 1.301 54.367 53.050 0.028 0.000 0.852 230 N CB -0.011 38.472 38.487 -0.006 0.000 1.003 230 N HN 0.259 nan 8.380 nan 0.000 0.424 231 M N 0.536 120.218 119.600 0.136 0.000 2.080 231 M HA -0.212 4.268 4.480 -0.000 0.000 0.260 231 M C 2.074 178.592 176.300 0.365 0.000 1.068 231 M CA 1.313 56.780 55.300 0.279 0.000 1.109 231 M CB -0.499 32.286 32.600 0.309 0.000 1.342 231 M HN 0.278 nan 8.290 nan 0.000 0.405 232 N N 0.129 118.982 118.700 0.254 0.000 2.060 232 N HA -0.222 4.518 4.740 -0.000 0.000 0.195 232 N C 1.609 177.243 175.510 0.207 0.000 1.028 232 N CA 1.439 54.626 53.050 0.229 0.000 0.861 232 N CB 0.063 38.637 38.487 0.144 0.000 1.029 232 N HN 0.302 nan 8.380 nan 0.000 0.428 233 E N 0.712 120.994 120.200 0.138 0.000 2.077 233 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 233 E C 2.137 178.837 176.600 0.166 0.000 0.989 233 E CA 0.813 57.266 56.400 0.087 0.000 0.800 233 E CB -0.268 29.457 29.700 0.041 0.000 0.746 233 E HN 0.542 nan 8.360 nan 0.000 0.452 234 M N -0.638 119.075 119.600 0.188 0.000 2.080 234 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 234 M C 2.104 178.629 176.300 0.374 0.000 1.068 234 M CA 1.575 56.995 55.300 0.200 0.000 1.109 234 M CB -0.496 32.128 32.600 0.040 0.000 1.342 234 M HN 0.094 nan 8.290 nan 0.000 0.405 235 Y N -0.372 120.150 120.300 0.371 0.000 2.439 235 Y HA -0.077 4.472 4.550 -0.001 0.000 0.292 235 Y C 2.505 178.586 175.900 0.302 0.000 1.130 235 Y CA 1.079 59.377 58.100 0.330 0.000 1.254 235 Y CB -0.380 38.247 38.460 0.279 0.000 1.000 235 Y HN 0.163 nan 8.280 nan 0.000 0.554 236 R N -0.392 120.292 120.500 0.305 0.000 2.096 236 R HA -0.262 4.077 4.340 -0.000 0.000 0.240 236 R C 1.664 177.946 176.300 -0.030 0.000 1.139 236 R CA 2.185 58.349 56.100 0.106 0.000 0.952 236 R CB -0.686 29.540 30.300 -0.123 0.000 0.854 236 R HN 0.338 nan 8.270 nan 0.000 0.436 237 Y N -0.165 120.185 120.300 0.083 0.000 2.365 237 Y HA -0.182 4.367 4.550 -0.001 0.000 0.287 237 Y C 1.866 177.762 175.900 -0.007 0.000 1.162 237 Y CA 1.121 59.218 58.100 -0.005 0.000 1.260 237 Y CB -0.054 38.472 38.460 0.111 0.000 0.976 237 Y HN 0.116 nan 8.280 nan 0.000 0.548 238 M N -1.517 118.296 119.600 0.354 0.000 2.475 238 M HA 0.134 4.614 4.480 -0.000 0.000 0.261 238 M C -0.475 176.442 176.300 1.030 0.000 1.177 238 M CA 0.037 55.744 55.300 0.679 0.000 0.979 238 M CB -0.101 32.776 32.600 0.461 0.000 1.482 238 M HN 0.179 nan 8.290 nan 0.000 0.484 239 F N -0.451 119.816 119.950 0.528 0.000 3.039 239 F HA -0.262 4.265 4.527 -0.000 0.000 0.287 239 F C -0.391 175.709 175.800 0.499 0.000 0.956 239 F CA 0.548 58.717 58.000 0.282 0.000 0.971 239 F CB -2.416 36.532 39.000 -0.087 0.000 0.943 239 F HN 0.112 nan 8.300 nan 0.000 0.766 240 F N -0.633 119.595 119.950 0.464 0.000 2.576 240 F HA 0.746 5.273 4.527 -0.001 0.000 0.313 240 F C 0.388 176.309 175.800 0.202 0.000 1.078 240 F CA -1.128 57.043 58.000 0.285 0.000 0.921 240 F CB 1.633 40.804 39.000 0.284 0.000 1.232 240 F HN -0.316 nan 8.300 nan 0.000 0.459 241 R N 1.251 121.839 120.500 0.147 0.000 2.562 241 R HA 0.730 5.070 4.340 -0.000 0.000 0.298 241 R C -1.572 174.825 176.300 0.161 0.000 0.961 241 R CA -0.770 55.412 56.100 0.137 0.000 0.881 241 R CB 1.955 32.314 30.300 0.099 0.000 1.159 241 R HN 0.345 nan 8.270 nan 0.000 0.450 242 V N 3.519 123.532 119.914 0.165 0.000 2.384 242 V HA 0.500 4.620 4.120 -0.000 0.000 0.287 242 V C -0.662 175.540 176.094 0.179 0.000 1.020 242 V CA -0.747 61.640 62.300 0.144 0.000 0.850 242 V CB 1.734 33.648 31.823 0.151 0.000 0.987 242 V HN 0.427 nan 8.190 nan 0.000 0.436 243 V N 5.742 125.760 119.914 0.175 0.000 2.483 243 V HA 0.413 4.533 4.120 -0.000 0.000 0.297 243 V C -0.021 176.184 176.094 0.185 0.000 1.027 243 V CA -0.515 61.884 62.300 0.165 0.000 0.855 243 V CB 1.869 33.774 31.823 0.136 0.000 0.995 243 V HN 0.940 nan 8.190 nan 0.000 0.424 244 M N 5.723 125.465 119.600 0.236 0.000 2.266 244 M HA 0.217 4.697 4.480 -0.000 0.000 0.340 244 M C 0.596 176.994 176.300 0.162 0.000 1.486 244 M CA -0.114 55.363 55.300 0.294 0.000 1.209 244 M CB 0.767 33.595 32.600 0.379 0.000 1.714 244 M HN 0.713 nan 8.290 nan 0.000 0.459 245 V N 1.969 121.946 119.914 0.105 0.000 3.643 245 V HA 0.600 4.719 4.120 -0.000 0.000 0.280 245 V C 0.459 176.586 176.094 0.054 0.000 1.351 245 V CA 0.460 62.799 62.300 0.065 0.000 1.073 245 V CB -0.327 31.525 31.823 0.049 0.000 0.863 245 V HN 0.840 nan 8.190 nan 0.000 0.436 246 G N 0.010 108.851 108.800 0.068 0.000 2.755 246 G HA2 0.599 4.559 3.960 -0.000 0.000 0.297 246 G HA3 0.599 4.559 3.960 -0.000 0.000 0.297 246 G C -2.005 172.976 174.900 0.136 0.000 1.441 246 G CA -0.503 44.634 45.100 0.062 0.000 0.964 246 G HN 0.196 nan 8.290 nan 0.000 0.540 247 L N 2.927 124.231 121.223 0.135 0.000 2.457 247 L HA 0.566 4.905 4.340 -0.000 0.000 0.266 247 L C -1.034 175.882 176.870 0.076 0.000 0.979 247 L CA -0.720 54.201 54.840 0.134 0.000 0.857 247 L CB 1.167 43.305 42.059 0.131 0.000 1.213 247 L HN 0.448 nan 8.230 nan 0.000 0.418 248 I N 5.312 125.908 120.570 0.042 0.000 2.354 248 I HA 0.407 4.576 4.170 -0.000 0.000 0.292 248 I C -0.332 175.723 176.117 -0.104 0.000 0.989 248 I CA -0.412 60.899 61.300 0.018 0.000 1.188 248 I CB 1.976 40.024 38.000 0.080 0.000 1.342 248 I HN 0.437 nan 8.210 nan 0.000 0.457 249 I N 5.516 126.074 120.570 -0.021 0.000 2.382 249 I HA 0.187 4.357 4.170 -0.000 0.000 0.286 249 I C -0.841 175.356 176.117 0.135 0.000 1.002 249 I CA -0.499 60.785 61.300 -0.027 0.000 1.135 249 I CB 1.285 39.281 38.000 -0.007 0.000 1.288 249 I HN 0.522 nan 8.210 nan 0.000 0.448 250 W N 6.372 127.673 121.300 0.002 0.000 1.606 250 W HA 0.145 4.805 4.660 -0.000 0.000 0.455 250 W C 1.617 178.130 176.519 -0.009 0.000 0.711 250 W CA -0.724 56.614 57.345 -0.013 0.000 1.876 250 W CB -0.620 28.809 29.460 -0.052 0.000 1.776 250 W HN 0.618 nan 8.180 nan 0.000 0.229 251 T N -2.712 111.960 114.554 0.196 0.000 2.942 251 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 251 T C 1.378 176.126 174.700 0.081 0.000 1.062 251 T CA 1.043 63.210 62.100 0.113 0.000 1.139 251 T CB 0.353 69.270 68.868 0.081 0.000 0.883 251 T HN 0.018 nan 8.240 nan 0.000 0.468 252 E N 2.073 122.316 120.200 0.072 0.000 2.042 252 E HA 0.124 4.474 4.350 -0.000 0.000 0.189 252 E C 0.975 177.573 176.600 -0.004 0.000 0.974 252 E CA 0.978 57.395 56.400 0.028 0.000 0.806 252 E CB 0.096 29.807 29.700 0.019 0.000 0.769 252 E HN 0.941 nan 8.360 nan 0.000 0.451 253 E N 0.111 120.288 120.200 -0.039 0.000 2.401 253 E HA 0.274 4.624 4.350 -0.000 0.000 0.280 253 E C -1.360 175.094 176.600 -0.243 0.000 1.039 253 E CA -0.782 55.553 56.400 -0.109 0.000 0.814 253 E CB 1.068 30.683 29.700 -0.141 0.000 1.275 253 E HN -0.328 nan 8.360 nan 0.000 0.448 254 D N 1.237 121.479 120.400 -0.263 0.000 2.372 254 D HA 0.117 4.757 4.640 -0.000 0.000 0.243 254 D C 0.437 176.161 176.300 -0.960 0.000 1.121 254 D CA -0.287 53.372 54.000 -0.569 0.000 0.898 254 D CB 1.119 41.817 40.800 -0.171 0.000 1.202 254 D HN 0.307 nan 8.370 nan 0.000 0.428 255 K N 0.969 120.249 120.400 -1.866 0.000 2.367 255 K HA 0.180 4.500 4.320 -0.000 0.000 0.194 255 K C 0.841 176.952 176.600 -0.816 0.000 1.027 255 K CA 0.103 55.623 56.287 -1.280 0.000 1.075 255 K CB 0.216 31.848 32.500 -1.447 0.000 0.845 255 K HN 0.544 nan 8.250 nan 0.000 0.529 256 I N -3.034 117.140 120.570 -0.661 0.000 3.264 256 I HA 0.364 4.534 4.170 -0.000 0.000 0.309 256 I C -0.525 175.565 176.117 -0.045 0.000 1.099 256 I CA -0.986 60.213 61.300 -0.167 0.000 0.989 256 I CB 1.805 39.844 38.000 0.066 0.000 1.250 256 I HN -0.368 nan 8.210 nan 0.000 0.478 257 T N 2.638 117.269 114.554 0.128 0.000 2.747 257 T HA 0.391 4.740 4.350 -0.000 0.000 0.301 257 T C -0.168 174.679 174.700 0.245 0.000 0.952 257 T CA -0.314 61.880 62.100 0.157 0.000 0.983 257 T CB 0.548 69.514 68.868 0.164 0.000 0.930 257 T HN 0.355 nan 8.240 nan 0.000 0.494 258 V N 5.912 125.928 119.914 0.170 0.000 2.408 258 V HA 0.315 4.435 4.120 -0.000 0.000 0.267 258 V C 0.473 176.664 176.094 0.162 0.000 1.047 258 V CA -0.351 62.072 62.300 0.205 0.000 0.937 258 V CB 0.274 32.205 31.823 0.180 0.000 0.999 258 V HN 0.689 nan 8.190 nan 0.000 0.472 259 K N 5.429 125.957 120.400 0.212 0.000 2.259 259 K HA 0.424 4.743 4.320 -0.000 0.000 0.249 259 K C -1.977 174.747 176.600 0.208 0.000 0.942 259 K CA -1.855 54.511 56.287 0.133 0.000 0.816 259 K CB 2.368 34.889 32.500 0.035 0.000 1.155 259 K HN 0.164 nan 8.250 nan 0.000 0.428 260 P HA -0.185 nan 4.420 nan 0.000 0.220 260 P C -0.144 177.223 177.300 0.110 0.000 1.144 260 P CA 1.214 64.431 63.100 0.195 0.000 0.800 260 P CB 0.102 31.852 31.700 0.083 0.000 0.772 261 D N -0.301 120.124 120.400 0.043 0.000 2.359 261 D HA -0.006 4.633 4.640 -0.000 0.000 0.250 261 D C 1.306 177.555 176.300 -0.084 0.000 1.264 261 D CA -0.080 53.905 54.000 -0.026 0.000 0.911 261 D CB 0.576 41.385 40.800 0.015 0.000 1.056 261 D HN -0.123 nan 8.370 nan 0.000 0.499 262 V N 1.574 121.281 119.914 -0.345 0.000 2.490 262 V HA -0.156 3.963 4.120 -0.000 0.000 0.250 262 V C 1.618 177.520 176.094 -0.320 0.000 1.061 262 V CA 1.308 63.235 62.300 -0.621 0.000 1.064 262 V CB -0.318 30.769 31.823 -1.227 0.000 0.670 262 V HN 0.396 nan 8.190 nan 0.000 0.461 263 D N -0.414 119.874 120.400 -0.188 0.000 2.097 263 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 263 D C 1.978 178.335 176.300 0.095 0.000 0.984 263 D CA 2.051 56.085 54.000 0.056 0.000 0.826 263 D CB -0.181 40.661 40.800 0.070 0.000 0.973 263 D HN 0.635 nan 8.370 nan 0.000 0.460 264 Y N 1.889 122.196 120.300 0.012 0.000 2.128 264 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 264 Y C 2.431 178.386 175.900 0.091 0.000 1.154 264 Y CA 1.972 60.105 58.100 0.055 0.000 1.149 264 Y CB -0.342 38.142 38.460 0.041 0.000 0.976 264 Y HN -0.133 nan 8.280 nan 0.000 0.505 265 T N 0.920 115.611 114.554 0.227 0.000 2.812 265 T HA -0.150 4.200 4.350 -0.000 0.000 0.264 265 T C 1.746 176.545 174.700 0.164 0.000 1.042 265 T CA 1.213 63.442 62.100 0.215 0.000 1.140 265 T CB -0.565 68.442 68.868 0.231 0.000 0.870 265 T HN 0.297 nan 8.240 nan 0.000 0.445 266 L N 2.267 123.558 121.223 0.113 0.000 2.012 266 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 266 L C 2.113 179.116 176.870 0.223 0.000 1.073 266 L CA 1.738 56.664 54.840 0.144 0.000 0.748 266 L CB -0.770 41.299 42.059 0.017 0.000 0.891 266 L HN 0.224 nan 8.230 nan 0.000 0.431 267 N N -0.525 118.256 118.700 0.135 0.000 2.171 267 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 267 N C 1.782 177.345 175.510 0.088 0.000 1.021 267 N CA 1.220 54.361 53.050 0.152 0.000 0.854 267 N CB 0.069 38.591 38.487 0.059 0.000 0.994 267 N HN 0.480 nan 8.380 nan 0.000 0.426 268 A N 0.467 123.251 122.820 -0.059 0.000 1.933 268 A HA -0.139 4.180 4.320 -0.000 0.000 0.218 268 A C 1.986 179.720 177.584 0.250 0.000 1.175 268 A CA 0.887 52.910 52.037 -0.024 0.000 0.628 268 A CB -0.959 17.916 19.000 -0.209 0.000 0.814 268 A HN 0.459 nan 8.150 nan 0.000 0.444 269 F N 0.838 120.900 119.950 0.188 0.000 2.206 269 F HA 0.052 4.578 4.527 -0.001 0.000 0.298 269 F C 2.481 178.520 175.800 0.398 0.000 1.090 269 F CA 0.817 59.009 58.000 0.319 0.000 1.323 269 F CB -0.448 38.712 39.000 0.266 0.000 1.028 269 F HN 0.242 nan 8.300 nan 0.000 0.492 270 A N 0.147 123.148 122.820 0.301 0.000 1.908 270 A HA -0.175 4.144 4.320 -0.000 0.000 0.218 270 A C 2.193 179.849 177.584 0.119 0.000 1.181 270 A CA 1.806 53.962 52.037 0.198 0.000 0.627 270 A CB -0.729 18.462 19.000 0.318 0.000 0.818 270 A HN 0.402 nan 8.150 nan 0.000 0.445 271 E N -1.294 119.003 120.200 0.161 0.000 2.077 271 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 271 E C 1.758 178.481 176.600 0.206 0.000 0.989 271 E CA 1.304 57.794 56.400 0.150 0.000 0.800 271 E CB -0.440 29.350 29.700 0.150 0.000 0.746 271 E HN 0.900 nan 8.360 nan 0.000 0.452 272 W N 2.293 123.641 121.300 0.080 0.000 2.381 272 W HA -0.140 4.520 4.660 -0.000 0.000 0.301 272 W C 2.315 178.897 176.519 0.105 0.000 1.205 272 W CA 1.538 58.974 57.345 0.153 0.000 1.285 272 W CB -0.055 29.470 29.460 0.110 0.000 1.133 272 W HN -0.089 nan 8.180 nan 0.000 0.521 273 R N 1.601 122.073 120.500 -0.047 0.000 2.083 273 R HA -0.213 4.126 4.340 -0.000 0.000 0.237 273 R C 2.137 178.309 176.300 -0.214 0.000 1.137 273 R CA 2.164 58.096 56.100 -0.280 0.000 0.951 273 R CB -0.887 29.280 30.300 -0.221 0.000 0.851 273 R HN 0.309 nan 8.270 nan 0.000 0.434 274 K N -0.180 120.151 120.400 -0.115 0.000 2.002 274 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 274 K C 1.904 178.412 176.600 -0.154 0.000 1.048 274 K CA 2.120 58.341 56.287 -0.110 0.000 0.930 274 K CB -0.227 32.239 32.500 -0.056 0.000 0.714 274 K HN 0.355 nan 8.250 nan 0.000 0.438 275 T N -2.565 111.897 114.554 -0.153 0.000 3.067 275 T HA 0.026 4.376 4.350 -0.000 0.000 0.257 275 T C 1.401 175.804 174.700 -0.495 0.000 1.105 275 T CA 0.393 62.330 62.100 -0.273 0.000 1.104 275 T CB -0.081 68.638 68.868 -0.248 0.000 0.925 275 T HN 0.292 nan 8.240 nan 0.000 0.498 276 Y N -0.624 119.448 120.300 -0.380 0.000 2.678 276 Y HA 0.460 5.010 4.550 -0.000 0.000 0.274 276 Y C 1.909 177.515 175.900 -0.490 0.000 1.114 276 Y CA -0.439 57.389 58.100 -0.454 0.000 1.274 276 Y CB -0.184 37.898 38.460 -0.630 0.000 1.438 276 Y HN 0.111 nan 8.280 nan 0.000 0.493 277 L N -0.148 120.722 121.223 -0.590 0.000 2.072 277 L HA -0.080 4.259 4.340 -0.000 0.000 0.205 277 L C 1.854 178.669 176.870 -0.092 0.000 1.079 277 L CA 1.541 56.131 54.840 -0.416 0.000 0.752 277 L CB -0.781 40.925 42.059 -0.588 0.000 0.906 277 L HN 0.200 nan 8.230 nan 0.000 0.436 278 L N -0.161 121.013 121.223 -0.082 0.000 2.275 278 L HA 0.004 4.344 4.340 -0.000 0.000 0.215 278 L C 2.366 179.197 176.870 -0.066 0.000 1.119 278 L CA 1.655 56.463 54.840 -0.053 0.000 0.790 278 L CB -1.167 40.808 42.059 -0.140 0.000 0.919 278 L HN 0.367 nan 8.230 nan 0.000 0.443 279 A N -1.924 120.839 122.820 -0.094 0.000 2.123 279 A HA 0.009 4.328 4.320 -0.000 0.000 0.214 279 A C 1.992 179.554 177.584 -0.038 0.000 1.152 279 A CA 0.723 52.713 52.037 -0.079 0.000 0.728 279 A CB -0.108 18.821 19.000 -0.118 0.000 0.814 279 A HN 0.353 nan 8.150 nan 0.000 0.464 280 E N -1.248 118.940 120.200 -0.021 0.000 2.465 280 E HA 0.166 4.516 4.350 -0.000 0.000 0.209 280 E C -0.317 176.299 176.600 0.027 0.000 0.951 280 E CA 0.413 56.819 56.400 0.010 0.000 0.997 280 E CB 0.569 30.286 29.700 0.027 0.000 1.025 280 E HN 0.379 nan 8.360 nan 0.000 0.500 281 K N 1.002 121.430 120.400 0.047 0.000 2.565 281 K HA 0.149 4.469 4.320 -0.000 0.000 0.251 281 K C -1.139 175.568 176.600 0.178 0.000 0.956 281 K CA -0.468 55.873 56.287 0.089 0.000 0.809 281 K CB 1.536 34.068 32.500 0.054 0.000 1.267 281 K HN -0.245 nan 8.250 nan 0.000 0.438 282 K N 5.263 125.727 120.400 0.107 0.000 2.349 282 K HA 0.163 4.483 4.320 -0.000 0.000 0.289 282 K C -0.980 175.707 176.600 0.145 0.000 1.064 282 K CA -0.057 56.271 56.287 0.069 0.000 0.947 282 K CB 0.225 32.734 32.500 0.015 0.000 1.007 282 K HN 0.883 nan 8.250 nan 0.000 0.478 283 H N 1.525 120.577 119.070 -0.031 0.000 2.967 283 H HA 0.177 4.732 4.556 -0.000 0.000 0.318 283 H C -0.982 174.333 175.328 -0.021 0.000 1.375 283 H CA -0.745 55.288 56.048 -0.026 0.000 1.132 283 H CB 0.915 30.657 29.762 -0.033 0.000 1.848 283 H HN 0.469 nan 8.280 nan 0.000 0.524 284 D N 0.097 120.499 120.400 0.003 0.000 2.324 284 D HA 0.062 4.702 4.640 -0.000 0.000 0.212 284 D C 0.009 176.310 176.300 0.003 0.000 0.984 284 D CA 0.729 54.708 54.000 -0.034 0.000 0.885 284 D CB 0.566 41.388 40.800 0.036 0.000 0.996 284 D HN 0.491 nan 8.370 nan 0.000 0.505 285 N N -0.810 117.980 118.700 0.150 0.000 2.367 285 N HA 0.525 5.265 4.740 -0.000 0.000 0.278 285 N C -2.004 173.635 175.510 0.215 0.000 1.117 285 N CA -0.482 52.661 53.050 0.155 0.000 0.867 285 N CB 2.147 40.676 38.487 0.070 0.000 1.649 285 N HN -0.056 nan 8.380 nan 0.000 0.479 286 A N 1.876 124.825 122.820 0.215 0.000 2.393 286 A HA 0.634 4.954 4.320 -0.000 0.000 0.306 286 A C -1.299 176.484 177.584 0.332 0.000 1.050 286 A CA -0.549 51.610 52.037 0.203 0.000 0.724 286 A CB 1.329 20.500 19.000 0.286 0.000 1.248 286 A HN 0.593 nan 8.150 nan 0.000 0.424 287 Q N 0.894 120.806 119.800 0.188 0.000 2.340 287 Q HA 0.489 4.828 4.340 -0.000 0.000 0.268 287 Q C -1.457 174.548 176.000 0.007 0.000 1.031 287 Q CA -0.878 55.035 55.803 0.182 0.000 0.804 287 Q CB 2.715 31.588 28.738 0.225 0.000 1.286 287 Q HN 0.665 nan 8.270 nan 0.000 0.448 288 L N 3.867 124.837 121.223 -0.423 0.000 2.276 288 L HA 0.389 4.729 4.340 -0.000 0.000 0.286 288 L C -1.202 175.521 176.870 -0.245 0.000 1.061 288 L CA -0.231 54.207 54.840 -0.671 0.000 0.807 288 L CB 0.689 41.956 42.059 -1.320 0.000 1.177 288 L HN 0.482 nan 8.230 nan 0.000 0.429 289 I N 4.482 124.942 120.570 -0.184 0.000 2.362 289 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 289 I C 0.210 176.257 176.117 -0.116 0.000 0.994 289 I CA -0.249 60.995 61.300 -0.093 0.000 1.158 289 I CB 0.948 38.910 38.000 -0.062 0.000 1.315 289 I HN 0.562 nan 8.210 nan 0.000 0.451 290 T N 3.361 117.853 114.554 -0.104 0.000 2.863 290 T HA 0.586 4.936 4.350 -0.000 0.000 0.285 290 T C 0.981 175.601 174.700 -0.132 0.000 1.009 290 T CA -0.325 61.701 62.100 -0.124 0.000 0.989 290 T CB 1.658 70.430 68.868 -0.160 0.000 1.004 290 T HN 0.814 nan 8.240 nan 0.000 0.455 291 G N 3.360 112.108 108.800 -0.086 0.000 2.880 291 G HA2 0.208 4.168 3.960 -0.000 0.000 0.209 291 G HA3 0.208 4.168 3.960 -0.000 0.000 0.209 291 G C 0.765 175.587 174.900 -0.130 0.000 1.157 291 G CA 0.035 45.087 45.100 -0.081 0.000 0.779 291 G HN 0.874 nan 8.290 nan 0.000 0.539 292 I N -2.354 118.110 120.570 -0.176 0.000 3.079 292 I HA 0.519 4.689 4.170 -0.000 0.000 0.295 292 I C -0.873 175.070 176.117 -0.289 0.000 1.094 292 I CA -0.866 60.323 61.300 -0.185 0.000 1.295 292 I CB 1.179 39.100 38.000 -0.131 0.000 1.443 292 I HN -0.234 nan 8.210 nan 0.000 0.607 293 D N 2.814 123.099 120.400 -0.191 0.000 2.373 293 D HA 0.357 4.997 4.640 -0.000 0.000 0.227 293 D C -0.681 175.569 176.300 -0.083 0.000 1.091 293 D CA -0.342 53.565 54.000 -0.156 0.000 0.840 293 D CB 0.447 41.208 40.800 -0.065 0.000 1.060 293 D HN 0.288 nan 8.370 nan 0.000 0.502 294 F N 1.849 121.783 119.950 -0.027 0.000 2.545 294 F HA 0.198 4.724 4.527 -0.001 0.000 0.348 294 F C 1.705 177.471 175.800 -0.057 0.000 1.163 294 F CA -0.188 57.782 58.000 -0.051 0.000 1.331 294 F CB 0.294 39.249 39.000 -0.075 0.000 1.138 294 F HN 0.191 nan 8.300 nan 0.000 0.602 295 R N 0.874 121.463 120.500 0.148 0.000 2.570 295 R HA 0.379 4.719 4.340 -0.000 0.000 0.277 295 R C 0.732 177.041 176.300 0.016 0.000 1.039 295 R CA 1.020 57.146 56.100 0.042 0.000 1.065 295 R CB -0.137 30.162 30.300 -0.002 0.000 0.964 295 R HN 0.918 nan 8.270 nan 0.000 0.428 296 G N 1.340 110.144 108.800 0.006 0.000 2.553 296 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.242 296 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.242 296 G C 0.321 175.219 174.900 -0.003 0.000 1.277 296 G CA 0.049 45.144 45.100 -0.008 0.000 0.910 296 G HN 0.551 nan 8.290 nan 0.000 0.576 297 S N -0.695 114.993 115.700 -0.021 0.000 2.556 297 S HA 0.335 4.805 4.470 -0.000 0.000 0.216 297 S C 1.250 175.818 174.600 -0.053 0.000 0.970 297 S CA 0.624 58.802 58.200 -0.037 0.000 0.912 297 S CB -0.403 62.770 63.200 -0.045 0.000 0.790 297 S HN 0.903 nan 8.310 nan 0.000 0.504 298 I N 2.549 123.105 120.570 -0.022 0.000 2.618 298 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 298 I C 0.662 176.846 176.117 0.112 0.000 1.146 298 I CA 0.199 61.496 61.300 -0.004 0.000 1.425 298 I CB 0.661 38.609 38.000 -0.087 0.000 1.383 298 I HN 0.346 nan 8.210 nan 0.000 0.562 299 I N 4.771 125.382 120.570 0.067 0.000 4.240 299 I HA 0.587 4.757 4.170 -0.000 0.000 0.331 299 I C 0.446 176.700 176.117 0.228 0.000 1.381 299 I CA -0.288 61.090 61.300 0.131 0.000 1.136 299 I CB 0.391 38.292 38.000 -0.164 0.000 1.137 299 I HN 0.577 nan 8.210 nan 0.000 0.411 300 G N 0.559 109.470 108.800 0.185 0.000 2.768 300 G HA2 0.545 4.504 3.960 -0.000 0.000 0.297 300 G HA3 0.545 4.504 3.960 -0.000 0.000 0.297 300 G C -2.388 172.650 174.900 0.230 0.000 1.430 300 G CA -0.388 44.833 45.100 0.203 0.000 1.030 300 G HN 0.108 nan 8.290 nan 0.000 0.553 301 Y N 0.654 120.944 120.300 -0.017 0.000 2.401 301 Y HA 0.631 5.181 4.550 -0.000 0.000 0.330 301 Y C -0.353 175.503 175.900 -0.073 0.000 1.071 301 Y CA -0.557 57.480 58.100 -0.104 0.000 1.049 301 Y CB 2.338 40.637 38.460 -0.269 0.000 1.239 301 Y HN 1.034 nan 8.280 nan 0.000 0.437 302 A N 3.848 126.479 122.820 -0.316 0.000 2.566 302 A HA 0.564 4.883 4.320 -0.000 0.000 0.297 302 A C -2.186 175.181 177.584 -0.362 0.000 1.059 302 A CA -0.684 51.226 52.037 -0.211 0.000 0.691 302 A CB 0.702 19.744 19.000 0.071 0.000 1.282 302 A HN 0.673 nan 8.150 nan 0.000 0.401 303 Y N 0.946 121.146 120.300 -0.166 0.000 2.578 303 Y HA 0.282 4.832 4.550 -0.001 0.000 0.339 303 Y C 0.769 176.566 175.900 -0.172 0.000 1.231 303 Y CA 0.854 58.843 58.100 -0.185 0.000 1.461 303 Y CB 0.326 38.707 38.460 -0.131 0.000 1.323 303 Y HN 0.447 nan 8.280 nan 0.000 0.590 304 I N 1.963 122.511 120.570 -0.036 0.000 2.353 304 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 304 I C 0.754 176.792 176.117 -0.131 0.000 0.992 304 I CA -0.454 60.788 61.300 -0.096 0.000 1.268 304 I CB 0.981 38.910 38.000 -0.118 0.000 1.387 304 I HN 0.881 nan 8.210 nan 0.000 0.478 305 G N 4.349 112.974 108.800 -0.293 0.000 2.351 305 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.297 305 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.297 305 G C 0.428 175.228 174.900 -0.167 0.000 1.054 305 G CA 0.536 45.352 45.100 -0.473 0.000 1.123 305 G HN 0.850 nan 8.290 nan 0.000 0.512 306 S N -1.127 114.489 115.700 -0.140 0.000 2.687 306 S HA 0.425 4.895 4.470 -0.000 0.000 0.247 306 S C 0.963 175.628 174.600 0.109 0.000 1.050 306 S CA 0.776 58.974 58.200 -0.004 0.000 1.063 306 S CB 0.229 63.394 63.200 -0.059 0.000 1.039 306 S HN 1.072 nan 8.310 nan 0.000 0.580 307 M N 2.586 122.259 119.600 0.121 0.000 2.274 307 M HA 0.130 4.610 4.480 -0.000 0.000 0.377 307 M C 0.646 177.055 176.300 0.182 0.000 1.428 307 M CA 0.586 55.985 55.300 0.165 0.000 0.907 307 M CB -1.187 31.553 32.600 0.233 0.000 1.974 307 M HN 0.637 nan 8.290 nan 0.000 0.479 308 c N 1.098 119.758 118.600 0.100 0.000 5.766 308 c HA -0.214 4.356 4.570 -0.000 0.000 0.260 308 c C 0.618 174.717 174.090 0.016 0.000 1.803 308 c CA 0.650 57.005 56.329 0.042 0.000 1.580 308 c CB -3.122 39.413 42.510 0.042 0.000 2.585 308 c HN 1.022 nan 8.230 nan 0.000 0.541 309 H N 3.116 122.168 119.070 -0.030 0.000 2.964 309 H HA 0.208 4.764 4.556 -0.001 0.000 0.328 309 H C -0.978 174.291 175.328 -0.098 0.000 1.030 309 H CA 0.260 56.266 56.048 -0.070 0.000 1.445 309 H CB 0.859 30.563 29.762 -0.097 0.000 1.449 309 H HN 0.158 nan 8.280 nan 0.000 0.581 310 P HA -0.222 nan 4.420 nan 0.000 0.216 310 P C 1.059 178.329 177.300 -0.049 0.000 1.150 310 P CA 1.741 64.715 63.100 -0.210 0.000 0.843 310 P CB 0.250 31.781 31.700 -0.281 0.000 0.787 311 K N -1.073 119.421 120.400 0.157 0.000 2.190 311 K HA 0.083 4.403 4.320 -0.000 0.000 0.202 311 K C 1.900 178.506 176.600 0.009 0.000 1.045 311 K CA 0.460 56.810 56.287 0.104 0.000 0.976 311 K CB 0.159 32.717 32.500 0.097 0.000 0.849 311 K HN -0.164 nan 8.250 nan 0.000 0.468 312 R N 0.309 120.768 120.500 -0.067 0.000 2.310 312 R HA 0.140 4.479 4.340 -0.000 0.000 0.202 312 R C 0.837 177.095 176.300 -0.070 0.000 0.933 312 R CA 0.075 55.875 56.100 -0.501 0.000 1.054 312 R CB 0.364 30.066 30.300 -0.996 0.000 0.985 312 R HN -0.078 nan 8.270 nan 0.000 0.489 313 S N 0.922 116.657 115.700 0.059 0.000 3.456 313 S HA 0.144 4.614 4.470 -0.000 0.000 0.229 313 S C -0.272 174.431 174.600 0.173 0.000 1.416 313 S CA -0.500 57.763 58.200 0.105 0.000 1.197 313 S CB -0.663 62.580 63.200 0.071 0.000 1.201 313 S HN 0.156 nan 8.310 nan 0.000 0.479 314 V N -1.098 118.978 119.914 0.270 0.000 3.007 314 V HA 1.041 5.160 4.120 -0.000 0.000 0.311 314 V C 0.026 176.339 176.094 0.364 0.000 1.120 314 V CA -0.639 61.889 62.300 0.380 0.000 0.980 314 V CB 1.562 33.685 31.823 0.499 0.000 1.033 314 V HN 0.279 nan 8.190 nan 0.000 0.429 315 G N 2.304 111.302 108.800 0.330 0.000 2.574 315 G HA2 0.808 4.767 3.960 -0.000 0.000 0.299 315 G HA3 0.808 4.767 3.960 -0.000 0.000 0.299 315 G C -1.111 173.885 174.900 0.159 0.000 1.298 315 G CA -0.676 44.557 45.100 0.222 0.000 0.952 315 G HN 1.673 nan 8.290 nan 0.000 0.477 316 I N -1.361 119.281 120.570 0.120 0.000 2.509 316 I HA 0.833 5.003 4.170 -0.000 0.000 0.293 316 I C -1.513 174.730 176.117 0.211 0.000 1.020 316 I CA -1.259 60.092 61.300 0.085 0.000 1.088 316 I CB 2.256 40.303 38.000 0.077 0.000 1.267 316 I HN 0.210 nan 8.210 nan 0.000 0.430 317 I N 4.664 125.365 120.570 0.218 0.000 2.534 317 I HA 0.299 4.468 4.170 -0.000 0.000 0.288 317 I C -0.312 175.894 176.117 0.148 0.000 1.077 317 I CA -0.208 61.224 61.300 0.221 0.000 1.051 317 I CB 2.050 40.136 38.000 0.144 0.000 1.234 317 I HN 0.681 nan 8.210 nan 0.000 0.425 318 Q N 4.096 123.971 119.800 0.126 0.000 2.286 318 Q HA 0.150 4.489 4.340 -0.000 0.000 0.257 318 Q C -0.470 175.531 176.000 0.002 0.000 0.941 318 Q CA -0.474 55.247 55.803 -0.136 0.000 0.912 318 Q CB 0.974 29.528 28.738 -0.307 0.000 1.192 318 Q HN 0.551 nan 8.270 nan 0.000 0.410 319 D N 3.496 123.882 120.400 -0.023 0.000 2.489 319 D HA -0.081 4.559 4.640 -0.000 0.000 0.237 319 D C 0.009 176.348 176.300 0.064 0.000 1.212 319 D CA 0.341 54.363 54.000 0.037 0.000 1.058 319 D CB -0.248 40.584 40.800 0.054 0.000 1.098 319 D HN 0.647 nan 8.370 nan 0.000 0.509 320 Y N 2.148 122.426 120.300 -0.037 0.000 2.519 320 Y HA 0.132 4.682 4.550 -0.001 0.000 0.287 320 Y C 0.222 176.104 175.900 -0.030 0.000 1.128 320 Y CA 0.221 58.298 58.100 -0.039 0.000 1.282 320 Y CB 0.515 38.959 38.460 -0.027 0.000 1.027 320 Y HN 0.257 nan 8.280 nan 0.000 0.551 321 S N -0.265 115.332 115.700 -0.172 0.000 2.533 321 S HA 0.313 4.783 4.470 -0.000 0.000 0.271 321 S C -2.369 172.178 174.600 -0.088 0.000 1.143 321 S CA -1.222 56.834 58.200 -0.240 0.000 0.891 321 S CB 1.648 64.693 63.200 -0.259 0.000 1.105 321 S HN 0.018 nan 8.310 nan 0.000 0.468 322 P HA 0.163 nan 4.420 nan 0.000 0.229 322 P C 0.246 177.530 177.300 -0.027 0.000 1.160 322 P CA 0.394 63.483 63.100 -0.018 0.000 0.777 322 P CB -0.203 31.482 31.700 -0.025 0.000 0.814 323 I N 1.398 121.939 120.570 -0.049 0.000 2.578 323 I HA -0.007 4.162 4.170 -0.000 0.000 0.286 323 I C 1.854 177.951 176.117 -0.034 0.000 1.126 323 I CA 0.075 61.351 61.300 -0.040 0.000 1.380 323 I CB -0.323 37.650 38.000 -0.044 0.000 1.408 323 I HN -0.138 nan 8.210 nan 0.000 0.532 324 N N 4.791 123.470 118.700 -0.034 0.000 2.223 324 N HA -0.201 4.539 4.740 -0.000 0.000 0.185 324 N C 1.703 177.192 175.510 -0.035 0.000 1.016 324 N CA 1.003 54.029 53.050 -0.040 0.000 0.863 324 N CB 0.089 38.548 38.487 -0.047 0.000 0.983 324 N HN 0.642 nan 8.380 nan 0.000 0.429 325 L N -0.069 121.133 121.223 -0.035 0.000 2.093 325 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 325 L C 1.858 178.710 176.870 -0.030 0.000 1.085 325 L CA 1.233 56.048 54.840 -0.041 0.000 0.755 325 L CB -0.531 41.496 42.059 -0.053 0.000 0.904 325 L HN 0.042 nan 8.230 nan 0.000 0.435 326 V N -0.450 119.456 119.914 -0.013 0.000 2.343 326 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 326 V C 2.479 178.599 176.094 0.043 0.000 1.051 326 V CA 1.791 64.102 62.300 0.019 0.000 1.036 326 V CB -0.732 31.111 31.823 0.033 0.000 0.654 326 V HN 0.527 nan 8.190 nan 0.000 0.451 327 L N 0.867 122.109 121.223 0.031 0.000 2.093 327 L HA -0.021 4.318 4.340 -0.000 0.000 0.208 327 L C 2.404 179.293 176.870 0.032 0.000 1.085 327 L CA 2.246 57.110 54.840 0.040 0.000 0.755 327 L CB -0.783 41.282 42.059 0.010 0.000 0.904 327 L HN 0.193 nan 8.230 nan 0.000 0.435 328 A N -1.098 121.727 122.820 0.008 0.000 1.930 328 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 328 A C 2.243 179.849 177.584 0.038 0.000 1.175 328 A CA 1.764 53.812 52.037 0.020 0.000 0.627 328 A CB -1.017 17.982 19.000 -0.002 0.000 0.815 328 A HN 0.308 nan 8.150 nan 0.000 0.443 329 V N 0.274 120.189 119.914 0.002 0.000 2.343 329 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 329 V C 2.405 178.521 176.094 0.037 0.000 1.051 329 V CA 2.083 64.367 62.300 -0.026 0.000 1.036 329 V CB -0.669 31.119 31.823 -0.057 0.000 0.654 329 V HN 0.593 nan 8.190 nan 0.000 0.451 330 I N -0.762 119.840 120.570 0.053 0.000 2.226 330 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 330 I C 2.459 178.672 176.117 0.160 0.000 1.100 330 I CA 1.816 63.159 61.300 0.073 0.000 1.374 330 I CB -0.355 37.682 38.000 0.062 0.000 1.057 330 I HN 0.259 nan 8.210 nan 0.000 0.413 331 M N 0.322 120.018 119.600 0.159 0.000 2.132 331 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 331 M C 2.563 179.032 176.300 0.282 0.000 1.065 331 M CA 1.912 57.342 55.300 0.217 0.000 1.122 331 M CB -0.477 32.244 32.600 0.202 0.000 1.365 331 M HN 0.310 nan 8.290 nan 0.000 0.411 332 A N -0.627 122.362 122.820 0.281 0.000 1.902 332 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 332 A C 1.830 179.638 177.584 0.373 0.000 1.181 332 A CA 2.127 54.413 52.037 0.416 0.000 0.623 332 A CB -1.168 17.956 19.000 0.207 0.000 0.818 332 A HN 0.606 nan 8.150 nan 0.000 0.443 333 H N -0.428 118.703 119.070 0.102 0.000 2.319 333 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 333 H C 1.986 177.328 175.328 0.024 0.000 1.092 333 H CA 1.924 57.990 56.048 0.030 0.000 1.302 333 H CB 0.138 29.907 29.762 0.013 0.000 1.373 333 H HN 0.380 nan 8.280 nan 0.000 0.497 334 E N 0.281 120.676 120.200 0.325 0.000 2.106 334 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 334 E C 2.364 179.079 176.600 0.191 0.000 0.984 334 E CA 1.004 57.582 56.400 0.298 0.000 0.806 334 E CB -0.390 29.480 29.700 0.283 0.000 0.750 334 E HN 0.608 nan 8.360 nan 0.000 0.458 335 M N 0.370 120.089 119.600 0.199 0.000 2.229 335 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 335 M C 2.013 178.364 176.300 0.085 0.000 1.063 335 M CA 1.671 57.057 55.300 0.144 0.000 1.114 335 M CB -0.245 32.447 32.600 0.153 0.000 1.387 335 M HN 0.123 nan 8.290 nan 0.000 0.420 336 G N -0.203 108.668 108.800 0.119 0.000 2.476 336 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.218 336 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.218 336 G C 1.210 175.970 174.900 -0.233 0.000 1.164 336 G CA 1.120 46.172 45.100 -0.079 0.000 0.768 336 G HN 0.520 nan 8.290 nan 0.000 0.560 337 H N 0.588 119.580 119.070 -0.129 0.000 2.389 337 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 337 H C 2.591 177.788 175.328 -0.217 0.000 1.081 337 H CA 1.282 57.218 56.048 -0.185 0.000 1.345 337 H CB -0.498 29.176 29.762 -0.147 0.000 1.393 337 H HN 0.469 nan 8.280 nan 0.000 0.520 338 N N 0.248 118.929 118.700 -0.033 0.000 2.205 338 N HA -0.131 4.608 4.740 -0.000 0.000 0.186 338 N C 0.784 176.081 175.510 -0.355 0.000 1.015 338 N CA 0.212 53.199 53.050 -0.105 0.000 0.862 338 N CB 0.062 38.545 38.487 -0.006 0.000 0.986 338 N HN 0.021 nan 8.380 nan 0.000 0.429 339 L N 0.324 121.303 121.223 -0.407 0.000 2.645 339 L HA 0.210 4.550 4.340 -0.000 0.000 0.234 339 L C 1.242 177.523 176.870 -0.982 0.000 1.165 339 L CA 0.301 54.764 54.840 -0.629 0.000 0.944 339 L CB -0.835 40.986 42.059 -0.397 0.000 1.149 339 L HN 0.221 nan 8.230 nan 0.000 0.446 340 G N 0.202 108.419 108.800 -0.971 0.000 2.203 340 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.263 340 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.263 340 G C 0.445 175.153 174.900 -0.319 0.000 1.012 340 G CA 0.381 45.087 45.100 -0.657 0.000 0.749 340 G HN 0.379 nan 8.290 nan 0.000 0.512 341 I N 1.978 122.369 120.570 -0.298 0.000 2.353 341 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 341 I C 1.166 177.193 176.117 -0.150 0.000 0.992 341 I CA -1.072 60.063 61.300 -0.276 0.000 1.268 341 I CB 0.786 38.618 38.000 -0.279 0.000 1.387 341 I HN 0.379 nan 8.210 nan 0.000 0.478 342 H N 3.371 122.418 119.070 -0.038 0.000 2.649 342 H HA 0.460 5.016 4.556 -0.000 0.000 0.337 342 H C -0.698 174.623 175.328 -0.013 0.000 1.282 342 H CA -0.968 55.066 56.048 -0.022 0.000 1.333 342 H CB 0.461 30.210 29.762 -0.021 0.000 1.787 342 H HN 0.509 nan 8.280 nan 0.000 0.632 343 H N 0.033 119.317 119.070 0.357 0.000 2.948 343 H HA -0.033 4.523 4.556 -0.001 0.000 0.351 343 H C -0.293 175.160 175.328 0.209 0.000 1.079 343 H CA -0.150 56.033 56.048 0.224 0.000 1.407 343 H CB 0.368 30.260 29.762 0.217 0.000 1.373 343 H HN 0.490 nan 8.280 nan 0.000 0.605 344 D N 2.366 122.935 120.400 0.281 0.000 2.424 344 D HA 0.041 4.681 4.640 -0.000 0.000 0.244 344 D C -0.060 176.335 176.300 0.159 0.000 1.134 344 D CA 0.339 54.455 54.000 0.192 0.000 0.881 344 D CB 0.619 41.504 40.800 0.143 0.000 1.191 344 D HN 0.560 nan 8.370 nan 0.000 0.445 345 D N -0.362 120.117 120.400 0.131 0.000 2.626 345 D HA 0.530 5.170 4.640 -0.000 0.000 0.278 345 D C 0.900 177.215 176.300 0.025 0.000 1.211 345 D CA -0.424 53.617 54.000 0.067 0.000 0.903 345 D CB 0.408 41.249 40.800 0.068 0.000 1.408 345 D HN 0.467 nan 8.370 nan 0.000 0.454 346 G N 0.035 108.791 108.800 -0.073 0.000 2.596 346 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.304 346 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.304 346 G C 0.148 174.863 174.900 -0.308 0.000 1.189 346 G CA 0.813 45.776 45.100 -0.229 0.000 0.986 346 G HN 0.569 nan 8.290 nan 0.000 0.548 347 Y N 1.258 121.607 120.300 0.082 0.000 2.607 347 Y HA 0.419 4.969 4.550 -0.000 0.000 0.266 347 Y C 1.819 177.796 175.900 0.129 0.000 1.178 347 Y CA -0.687 57.465 58.100 0.087 0.000 1.226 347 Y CB -0.227 38.266 38.460 0.054 0.000 1.144 347 Y HN 0.576 nan 8.280 nan 0.000 0.528 348 c N 1.704 120.439 118.600 0.226 0.000 2.538 348 c HA -0.002 4.567 4.570 -0.000 0.000 0.408 348 c C 0.180 174.429 174.090 0.265 0.000 1.421 348 c CA -0.000 56.462 56.329 0.223 0.000 1.642 348 c CB -1.777 40.835 42.510 0.170 0.000 2.553 348 c HN 0.451 nan 8.230 nan 0.000 0.604 349 Y N 3.080 123.445 120.300 0.109 0.000 2.442 349 Y HA 0.553 5.103 4.550 -0.001 0.000 0.344 349 Y C 0.219 176.159 175.900 0.066 0.000 0.976 349 Y CA -1.280 56.870 58.100 0.083 0.000 1.040 349 Y CB 1.358 39.860 38.460 0.071 0.000 1.228 349 Y HN 0.840 nan 8.280 nan 0.000 0.451 350 c N 3.173 121.420 118.600 -0.587 0.000 3.202 350 c HA 0.825 5.395 4.570 -0.000 0.000 0.237 350 c C 0.614 174.330 174.090 -0.623 0.000 2.183 350 c CA -0.380 55.673 56.329 -0.459 0.000 1.352 350 c CB -0.936 41.501 42.510 -0.122 0.000 2.502 350 c HN 1.556 nan 8.230 nan 0.000 0.524 351 G N 1.335 109.388 108.800 -1.245 0.000 2.693 351 G HA2 0.237 4.196 3.960 -0.000 0.000 0.226 351 G HA3 0.237 4.196 3.960 -0.000 0.000 0.226 351 G C 0.830 175.387 174.900 -0.571 0.000 1.354 351 G CA -0.170 44.503 45.100 -0.712 0.000 0.873 351 G HN 1.518 nan 8.290 nan 0.000 0.562 352 G N -1.023 107.531 108.800 -0.410 0.000 2.448 352 G HA2 0.207 4.167 3.960 -0.000 0.000 0.219 352 G HA3 0.207 4.167 3.960 -0.000 0.000 0.219 352 G C 0.961 175.708 174.900 -0.254 0.000 1.127 352 G CA 1.343 46.264 45.100 -0.300 0.000 0.766 352 G HN 0.795 nan 8.290 nan 0.000 0.552 353 Y N 1.585 121.822 120.300 -0.106 0.000 2.607 353 Y HA 0.233 4.782 4.550 -0.001 0.000 0.348 353 Y C -1.500 174.379 175.900 -0.035 0.000 1.261 353 Y CA -2.068 56.012 58.100 -0.034 0.000 1.480 353 Y CB -0.204 38.287 38.460 0.051 0.000 1.358 353 Y HN -0.009 nan 8.280 nan 0.000 0.630 354 P HA 0.089 nan 4.420 nan 0.000 0.276 354 P C -0.882 176.454 177.300 0.060 0.000 1.235 354 P CA -0.323 62.824 63.100 0.078 0.000 0.772 354 P CB 0.437 32.171 31.700 0.055 0.000 0.871 355 c N 3.706 122.326 118.600 0.033 0.000 2.539 355 c HA 0.257 4.826 4.570 -0.000 0.000 0.392 355 c C 2.695 176.754 174.090 -0.052 0.000 1.269 355 c CA -0.413 55.912 56.329 -0.007 0.000 2.250 355 c CB -0.528 41.996 42.510 0.023 0.000 2.584 355 c HN 0.605 nan 8.230 nan 0.000 0.589 356 I N 1.506 121.954 120.570 -0.203 0.000 2.248 356 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 356 I C 1.937 178.066 176.117 0.021 0.000 1.107 356 I CA 1.668 62.809 61.300 -0.264 0.000 1.373 356 I CB -0.183 37.304 38.000 -0.855 0.000 1.055 356 I HN 0.642 nan 8.210 nan 0.000 0.418 357 M N 0.753 120.352 119.600 -0.002 0.000 2.505 357 M HA 0.197 4.677 4.480 -0.000 0.000 0.230 357 M C 1.005 177.463 176.300 0.264 0.000 1.153 357 M CA -0.035 55.294 55.300 0.050 0.000 0.997 357 M CB -1.314 31.266 32.600 -0.033 0.000 1.606 357 M HN 0.061 nan 8.290 nan 0.000 0.481 358 G N 2.509 111.423 108.800 0.190 0.000 2.380 358 G HA2 0.178 4.138 3.960 -0.000 0.000 0.242 358 G HA3 0.178 4.138 3.960 -0.000 0.000 0.242 358 G C -1.418 173.529 174.900 0.079 0.000 1.298 358 G CA -0.732 44.436 45.100 0.114 0.000 0.878 358 G HN 0.228 nan 8.290 nan 0.000 0.542 359 P HA -0.048 nan 4.420 nan 0.000 0.222 359 P C 0.833 177.977 177.300 -0.261 0.000 1.147 359 P CA 0.833 63.619 63.100 -0.524 0.000 0.790 359 P CB 0.470 31.835 31.700 -0.557 0.000 0.780 360 S N -0.845 114.763 115.700 -0.154 0.000 2.568 360 S HA 0.486 4.956 4.470 -0.000 0.000 0.302 360 S C -0.433 174.102 174.600 -0.109 0.000 1.082 360 S CA -0.951 57.172 58.200 -0.129 0.000 1.009 360 S CB 0.765 63.912 63.200 -0.089 0.000 1.069 360 S HN -0.131 nan 8.310 nan 0.000 0.500 361 I N 3.808 124.305 120.570 -0.122 0.000 2.471 361 I HA 0.303 4.472 4.170 -0.000 0.000 0.286 361 I C 0.520 176.629 176.117 -0.013 0.000 1.079 361 I CA 0.642 61.897 61.300 -0.075 0.000 1.398 361 I CB 1.108 39.057 38.000 -0.085 0.000 1.403 361 I HN 0.690 nan 8.210 nan 0.000 0.530 362 S N 7.872 123.573 115.700 0.002 0.000 2.576 362 S HA 0.355 4.824 4.470 -0.000 0.000 0.276 362 S C -1.481 173.143 174.600 0.040 0.000 1.339 362 S CA -0.970 57.241 58.200 0.019 0.000 1.039 362 S CB 0.910 64.121 63.200 0.017 0.000 0.902 362 S HN 0.571 nan 8.310 nan 0.000 0.516 363 P HA -0.019 nan 4.420 nan 0.000 0.216 363 P C -0.117 177.199 177.300 0.026 0.000 1.153 363 P CA 0.956 64.079 63.100 0.038 0.000 0.848 363 P CB 0.131 31.848 31.700 0.027 0.000 0.787 364 E N 0.202 120.417 120.200 0.026 0.000 2.346 364 E HA 0.216 4.566 4.350 -0.000 0.000 0.239 364 E C -2.449 174.168 176.600 0.030 0.000 0.943 364 E CA -2.390 54.025 56.400 0.025 0.000 0.751 364 E CB 0.964 30.683 29.700 0.031 0.000 1.241 364 E HN 0.085 nan 8.360 nan 0.000 0.423 365 P HA 0.115 nan 4.420 nan 0.000 0.279 365 P C -0.463 176.810 177.300 -0.045 0.000 1.252 365 P CA -0.383 62.711 63.100 -0.009 0.000 0.811 365 P CB 1.493 33.178 31.700 -0.025 0.000 1.035 366 S N 0.388 116.044 115.700 -0.073 0.000 2.745 366 S HA 0.383 4.852 4.470 -0.000 0.000 0.292 366 S C 0.569 174.933 174.600 -0.393 0.000 1.133 366 S CA -0.777 57.302 58.200 -0.201 0.000 0.998 366 S CB 1.164 64.325 63.200 -0.064 0.000 1.087 366 S HN 0.321 nan 8.310 nan 0.000 0.551 367 K N 0.017 119.955 120.400 -0.769 0.000 2.469 367 K HA 0.227 4.547 4.320 -0.000 0.000 0.201 367 K C -1.151 174.910 176.600 -0.899 0.000 1.028 367 K CA 0.130 55.939 56.287 -0.796 0.000 1.170 367 K CB -0.296 31.738 32.500 -0.777 0.000 0.874 367 K HN 0.465 nan 8.250 nan 0.000 0.507 368 F N 0.287 120.013 119.950 -0.374 0.000 2.426 368 F HA 0.344 4.871 4.527 -0.000 0.000 0.348 368 F C 0.281 175.881 175.800 -0.334 0.000 1.124 368 F CA -1.440 56.333 58.000 -0.379 0.000 1.008 368 F CB 0.497 39.240 39.000 -0.429 0.000 1.139 368 F HN -0.186 nan 8.300 nan 0.000 0.452 369 F N 1.261 121.201 119.950 -0.018 0.000 2.410 369 F HA 0.349 4.875 4.527 -0.000 0.000 0.334 369 F C 1.075 176.879 175.800 0.006 0.000 1.134 369 F CA -0.183 57.795 58.000 -0.036 0.000 1.227 369 F CB 0.924 39.882 39.000 -0.071 0.000 1.194 369 F HN 0.500 nan 8.300 nan 0.000 0.571 370 S N 1.353 117.195 115.700 0.237 0.000 2.681 370 S HA 0.151 4.621 4.470 -0.000 0.000 0.270 370 S C 0.991 175.715 174.600 0.207 0.000 1.209 370 S CA -0.435 57.863 58.200 0.164 0.000 0.988 370 S CB 0.840 64.128 63.200 0.147 0.000 1.006 370 S HN 0.672 nan 8.310 nan 0.000 0.558 371 N N 0.470 119.290 118.700 0.200 0.000 2.223 371 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 371 N C 1.611 177.265 175.510 0.240 0.000 1.016 371 N CA 1.610 54.799 53.050 0.232 0.000 0.863 371 N CB -1.722 36.895 38.487 0.215 0.000 0.983 371 N HN 0.604 nan 8.380 nan 0.000 0.429 372 c N 0.199 118.914 118.600 0.191 0.000 2.425 372 c HA 0.075 4.645 4.570 -0.000 0.000 0.277 372 c C 3.006 177.156 174.090 0.101 0.000 1.280 372 c CA 0.823 57.238 56.329 0.143 0.000 1.744 372 c CB -1.287 41.301 42.510 0.130 0.000 1.989 372 c HN 0.500 nan 8.230 nan 0.000 0.491 373 S N -0.392 115.381 115.700 0.122 0.000 2.355 373 S HA -0.163 4.306 4.470 -0.000 0.000 0.222 373 S C 1.623 176.248 174.600 0.043 0.000 1.031 373 S CA 1.317 59.548 58.200 0.053 0.000 0.993 373 S CB -0.581 62.713 63.200 0.156 0.000 0.859 373 S HN 0.696 nan 8.310 nan 0.000 0.453 374 Y N 2.311 122.639 120.300 0.047 0.000 2.081 374 Y HA -0.209 4.341 4.550 -0.001 0.000 0.280 374 Y C 1.927 177.968 175.900 0.235 0.000 1.163 374 Y CA 1.371 59.565 58.100 0.157 0.000 1.135 374 Y CB -0.624 37.965 38.460 0.214 0.000 0.970 374 Y HN 0.171 nan 8.280 nan 0.000 0.498 375 I N 0.128 120.792 120.570 0.157 0.000 2.163 375 I HA -0.393 3.777 4.170 -0.000 0.000 0.243 375 I C 2.457 178.594 176.117 0.034 0.000 1.085 375 I CA 1.966 63.310 61.300 0.072 0.000 1.347 375 I CB -0.516 37.562 38.000 0.131 0.000 1.044 375 I HN 0.340 nan 8.210 nan 0.000 0.408 376 Q N -0.592 119.210 119.800 0.003 0.000 2.119 376 Q HA -0.217 4.123 4.340 -0.000 0.000 0.201 376 Q C 2.487 178.472 176.000 -0.025 0.000 0.972 376 Q CA 1.671 57.452 55.803 -0.036 0.000 0.847 376 Q CB -0.387 28.254 28.738 -0.162 0.000 0.903 376 Q HN 0.642 nan 8.270 nan 0.000 0.433 377 C N -0.165 119.074 119.300 -0.101 0.000 2.413 377 C HA -0.183 4.277 4.460 -0.000 0.000 0.278 377 C C 2.115 177.031 174.990 -0.124 0.000 1.224 377 C CA 0.913 59.814 59.018 -0.194 0.000 1.732 377 C CB -1.077 26.427 27.740 -0.393 0.000 2.050 377 C HN 0.706 nan 8.230 nan 0.000 0.463 378 W N 0.532 121.780 121.300 -0.087 0.000 2.425 378 W HA 0.018 4.679 4.660 0.001 0.000 0.277 378 W C 2.250 178.755 176.519 -0.023 0.000 1.231 378 W CA 1.395 58.700 57.345 -0.067 0.000 1.248 378 W CB -0.564 28.741 29.460 -0.258 0.000 1.117 378 W HN 0.432 nan 8.180 nan 0.000 0.568 379 D N -0.467 120.033 120.400 0.166 0.000 2.144 379 D HA -0.244 4.396 4.640 -0.000 0.000 0.199 379 D C 1.844 178.226 176.300 0.138 0.000 0.984 379 D CA 1.153 55.227 54.000 0.123 0.000 0.834 379 D CB -0.340 40.518 40.800 0.098 0.000 0.955 379 D HN 0.120 nan 8.370 nan 0.000 0.465 380 F N 0.474 120.436 119.950 0.021 0.000 2.186 380 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 380 F C 1.822 177.651 175.800 0.048 0.000 1.090 380 F CA 0.859 58.888 58.000 0.049 0.000 1.307 380 F CB 0.025 39.018 39.000 -0.013 0.000 1.019 380 F HN -0.068 nan 8.300 nan 0.000 0.489 381 I N 0.344 120.878 120.570 -0.060 0.000 2.099 381 I HA -0.322 3.848 4.170 -0.000 0.000 0.239 381 I C 2.471 178.528 176.117 -0.100 0.000 1.066 381 I CA 1.766 62.986 61.300 -0.134 0.000 1.324 381 I CB -1.354 36.615 38.000 -0.051 0.000 1.037 381 I HN 0.325 nan 8.210 nan 0.000 0.401 382 M N 1.630 121.236 119.600 0.011 0.000 2.110 382 M HA -0.272 4.207 4.480 -0.000 0.000 0.257 382 M C 1.870 178.106 176.300 -0.107 0.000 1.071 382 M CA 2.101 57.391 55.300 -0.017 0.000 1.096 382 M CB -0.512 32.098 32.600 0.017 0.000 1.300 382 M HN 0.185 nan 8.290 nan 0.000 0.411 383 N N -1.191 117.430 118.700 -0.132 0.000 2.171 383 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 383 N C 1.303 176.554 175.510 -0.433 0.000 1.021 383 N CA 1.589 54.497 53.050 -0.236 0.000 0.854 383 N CB -0.450 37.942 38.487 -0.158 0.000 0.994 383 N HN 0.626 nan 8.380 nan 0.000 0.426 384 H N -0.581 118.281 119.070 -0.346 0.000 2.827 384 H HA 0.258 4.813 4.556 -0.000 0.000 0.269 384 H C -0.446 174.675 175.328 -0.345 0.000 1.031 384 H CA -0.273 55.552 56.048 -0.371 0.000 1.202 384 H CB 0.197 29.669 29.762 -0.484 0.000 1.511 384 H HN 0.153 nan 8.280 nan 0.000 0.517 385 N N 1.547 120.096 118.700 -0.252 0.000 2.614 385 N HA -0.099 4.641 4.740 -0.000 0.000 0.276 385 N C -2.736 172.698 175.510 -0.126 0.000 1.119 385 N CA -0.346 52.610 53.050 -0.156 0.000 0.742 385 N CB 0.170 38.597 38.487 -0.101 0.000 0.900 385 N HN 0.198 nan 8.380 nan 0.000 0.549 386 P HA 0.144 nan 4.420 nan 0.000 0.274 386 P C 0.039 177.333 177.300 -0.010 0.000 1.470 386 P CA 0.160 63.234 63.100 -0.043 0.000 1.001 386 P CB 0.709 32.433 31.700 0.041 0.000 1.332 387 E N 1.068 121.265 120.200 -0.006 0.000 2.285 387 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 387 E C 1.557 178.165 176.600 0.014 0.000 0.997 387 E CA 0.851 57.253 56.400 0.005 0.000 0.845 387 E CB -0.066 29.636 29.700 0.002 0.000 0.782 387 E HN 0.585 nan 8.360 nan 0.000 0.491 388 c N 0.604 119.211 118.600 0.012 0.000 2.437 388 c HA 0.022 4.592 4.570 -0.000 0.000 0.283 388 c C 2.255 176.363 174.090 0.030 0.000 1.424 388 c CA -0.140 56.195 56.329 0.009 0.000 1.782 388 c CB -1.286 41.219 42.510 -0.009 0.000 1.833 388 c HN 0.435 nan 8.230 nan 0.000 0.532 389 I N -2.007 118.588 120.570 0.041 0.000 3.875 389 I HA 0.272 4.441 4.170 -0.000 0.000 0.329 389 I C 1.239 177.401 176.117 0.077 0.000 1.295 389 I CA 0.346 61.679 61.300 0.055 0.000 1.129 389 I CB -0.543 37.479 38.000 0.037 0.000 1.008 389 I HN -0.035 nan 8.210 nan 0.000 0.413 390 D N 2.392 122.836 120.400 0.074 0.000 2.123 390 D HA -0.080 4.559 4.640 -0.000 0.000 0.200 390 D C 0.855 177.253 176.300 0.162 0.000 0.976 390 D CA 0.828 54.891 54.000 0.105 0.000 0.831 390 D CB -0.179 40.661 40.800 0.068 0.000 0.974 390 D HN 0.580 nan 8.370 nan 0.000 0.469 391 N N 1.604 120.344 118.700 0.068 0.000 2.513 391 N HA -0.089 4.650 4.740 -0.000 0.000 0.268 391 N C -0.092 175.249 175.510 -0.283 0.000 1.180 391 N CA 0.082 53.101 53.050 -0.052 0.000 0.948 391 N CB 1.201 39.650 38.487 -0.064 0.000 1.083 391 N HN 0.061 nan 8.380 nan 0.000 0.455 392 E N 2.313 122.171 120.200 -0.570 0.000 2.223 392 E HA 0.217 4.567 4.350 -0.000 0.000 0.282 392 E C -2.113 174.198 176.600 -0.481 0.000 1.046 392 E CA -1.721 54.027 56.400 -1.086 0.000 0.857 392 E CB 0.417 29.617 29.700 -0.833 0.000 1.055 392 E HN 0.433 nan 8.360 nan 0.000 0.409 393 P HA -0.008 nan 4.420 nan 0.000 0.269 393 P C -0.842 176.377 177.300 -0.136 0.000 1.209 393 P CA -0.354 62.644 63.100 -0.170 0.000 0.776 393 P CB 0.428 32.075 31.700 -0.089 0.000 0.876 394 L N 1.756 122.924 121.223 -0.092 0.000 2.439 394 L HA 0.206 4.546 4.340 -0.000 0.000 0.269 394 L C 2.034 178.864 176.870 -0.067 0.000 1.179 394 L CA 0.774 55.569 54.840 -0.076 0.000 0.828 394 L CB -0.553 41.471 42.059 -0.060 0.000 1.106 394 L HN 0.577 nan 8.230 nan 0.000 0.467 395 G N 0.539 109.294 108.800 -0.075 0.000 2.469 395 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 395 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 395 G C 1.190 176.062 174.900 -0.048 0.000 1.136 395 G CA 1.302 46.361 45.100 -0.067 0.000 0.759 395 G HN 0.747 nan 8.290 nan 0.000 0.562 396 T N -1.808 112.721 114.554 -0.042 0.000 3.072 396 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 396 T C 1.510 176.197 174.700 -0.021 0.000 1.127 396 T CA 1.240 63.322 62.100 -0.030 0.000 1.107 396 T CB 0.067 68.918 68.868 -0.028 0.000 0.910 396 T HN 0.141 nan 8.240 nan 0.000 0.513 397 D N 1.169 121.555 120.400 -0.023 0.000 2.289 397 D HA 0.190 4.829 4.640 -0.000 0.000 0.207 397 D C 0.619 176.922 176.300 0.004 0.000 0.966 397 D CA 0.269 54.263 54.000 -0.009 0.000 0.868 397 D CB 0.109 40.899 40.800 -0.017 0.000 0.943 397 D HN 0.481 nan 8.370 nan 0.000 0.514 398 I N 2.051 122.618 120.570 -0.004 0.000 2.337 398 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 398 I C 1.279 177.395 176.117 -0.001 0.000 1.046 398 I CA -0.306 60.998 61.300 0.007 0.000 1.324 398 I CB 1.145 39.141 38.000 -0.006 0.000 1.409 398 I HN -0.159 nan 8.210 nan 0.000 0.494 399 I N 2.235 122.820 120.570 0.025 0.000 3.968 399 I HA 0.149 4.319 4.170 -0.000 0.000 0.328 399 I C 1.023 177.116 176.117 -0.040 0.000 1.290 399 I CA -0.141 61.170 61.300 0.018 0.000 1.163 399 I CB -0.237 37.803 38.000 0.065 0.000 1.024 399 I HN 0.469 nan 8.210 nan 0.000 0.413 400 S N 2.409 118.062 115.700 -0.077 0.000 2.592 400 S HA 0.486 4.955 4.470 -0.000 0.000 0.271 400 S C -2.316 172.062 174.600 -0.371 0.000 1.326 400 S CA -1.115 56.877 58.200 -0.347 0.000 1.024 400 S CB -0.274 62.838 63.200 -0.148 0.000 0.921 400 S HN 0.140 nan 8.310 nan 0.000 0.527 401 P HA 0.273 nan 4.420 nan 0.000 0.267 401 P C -2.538 174.649 177.300 -0.189 0.000 1.205 401 P CA -1.086 61.826 63.100 -0.313 0.000 0.765 401 P CB -0.969 30.540 31.700 -0.318 0.000 0.828 402 P HA 0.075 nan 4.420 nan 0.000 0.264 402 P C -0.452 176.803 177.300 -0.074 0.000 1.179 402 P CA 0.582 63.630 63.100 -0.086 0.000 0.763 402 P CB 0.359 32.016 31.700 -0.071 0.000 0.806 403 L N 3.222 124.410 121.223 -0.057 0.000 2.441 403 L HA 0.324 4.664 4.340 -0.000 0.000 0.270 403 L C -0.642 176.207 176.870 -0.035 0.000 0.973 403 L CA -0.946 53.868 54.840 -0.043 0.000 0.842 403 L CB 1.342 43.380 42.059 -0.036 0.000 1.239 403 L HN 0.453 nan 8.230 nan 0.000 0.406 404 c N 4.651 123.232 118.600 -0.032 0.000 2.555 404 c HA 0.601 5.171 4.570 -0.000 0.000 0.385 404 c C 1.465 175.541 174.090 -0.023 0.000 1.296 404 c CA 0.999 57.311 56.329 -0.028 0.000 1.757 404 c CB -1.068 41.427 42.510 -0.025 0.000 2.445 404 c HN 1.128 nan 8.230 nan 0.000 0.571 405 G N 5.650 114.435 108.800 -0.025 0.000 2.175 405 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.182 405 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.182 405 G C 0.485 175.371 174.900 -0.025 0.000 1.003 405 G CA 0.317 45.404 45.100 -0.022 0.000 0.666 405 G HN 0.953 nan 8.290 nan 0.000 0.506 406 N N 1.024 119.709 118.700 -0.024 0.000 2.398 406 N HA 0.153 4.893 4.740 -0.000 0.000 0.188 406 N C 0.828 176.320 175.510 -0.031 0.000 1.122 406 N CA 0.884 53.923 53.050 -0.019 0.000 0.866 406 N CB -0.192 38.292 38.487 -0.005 0.000 0.970 406 N HN 0.676 nan 8.380 nan 0.000 0.462 407 E N -1.188 118.985 120.200 -0.045 0.000 3.286 407 E HA -0.140 4.210 4.350 -0.000 0.000 0.292 407 E C -1.012 175.562 176.600 -0.044 0.000 0.928 407 E CA 0.386 56.744 56.400 -0.069 0.000 0.982 407 E CB -0.910 28.706 29.700 -0.140 0.000 1.500 407 E HN 0.234 nan 8.360 nan 0.000 0.441 408 L N 1.382 122.590 121.223 -0.025 0.000 2.305 408 L HA 0.375 4.714 4.340 -0.000 0.000 0.284 408 L C 0.007 176.837 176.870 -0.066 0.000 1.013 408 L CA -0.669 54.163 54.840 -0.014 0.000 0.819 408 L CB 1.232 43.297 42.059 0.011 0.000 1.227 408 L HN 0.063 nan 8.230 nan 0.000 0.417 409 L N 4.718 125.865 121.223 -0.128 0.000 2.456 409 L HA 0.205 4.545 4.340 -0.000 0.000 0.277 409 L C 0.233 177.011 176.870 -0.153 0.000 1.124 409 L CA 0.647 55.358 54.840 -0.216 0.000 0.880 409 L CB 0.080 41.834 42.059 -0.509 0.000 1.192 409 L HN 0.597 nan 8.230 nan 0.000 0.463 410 E N 2.638 122.770 120.200 -0.113 0.000 2.320 410 E HA 0.438 4.788 4.350 -0.000 0.000 0.264 410 E C -0.912 175.641 176.600 -0.077 0.000 0.923 410 E CA -1.262 55.087 56.400 -0.085 0.000 0.796 410 E CB 1.768 31.427 29.700 -0.068 0.000 1.262 410 E HN 0.288 nan 8.360 nan 0.000 0.428 411 V N 1.811 121.686 119.914 -0.064 0.000 2.584 411 V HA 0.117 4.237 4.120 -0.000 0.000 0.303 411 V C 1.348 177.412 176.094 -0.049 0.000 1.035 411 V CA 1.969 64.237 62.300 -0.053 0.000 1.172 411 V CB -0.012 31.784 31.823 -0.045 0.000 0.896 411 V HN 1.066 nan 8.190 nan 0.000 0.486 412 G N 3.666 112.441 108.800 -0.042 0.000 2.195 412 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.246 412 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.246 412 G C -0.040 174.838 174.900 -0.037 0.000 0.984 412 G CA 0.155 45.233 45.100 -0.036 0.000 0.633 412 G HN 0.694 nan 8.290 nan 0.000 0.525 413 E N -0.097 120.074 120.200 -0.047 0.000 2.191 413 E HA 0.537 4.887 4.350 -0.000 0.000 0.274 413 E C 0.551 177.121 176.600 -0.049 0.000 0.948 413 E CA -0.579 55.792 56.400 -0.049 0.000 0.802 413 E CB 1.562 31.225 29.700 -0.063 0.000 1.137 413 E HN 0.382 nan 8.360 nan 0.000 0.397 414 E N 0.474 120.653 120.200 -0.035 0.000 2.250 414 E HA 0.021 4.370 4.350 -0.000 0.000 0.192 414 E C 0.384 176.968 176.600 -0.026 0.000 0.986 414 E CA 0.491 56.877 56.400 -0.023 0.000 0.849 414 E CB 0.276 29.970 29.700 -0.009 0.000 0.797 414 E HN 0.576 nan 8.360 nan 0.000 0.482 415 c N -1.332 117.248 118.600 -0.033 0.000 3.311 415 c HA 0.659 5.229 4.570 -0.000 0.000 0.325 415 c C -1.773 172.295 174.090 -0.036 0.000 1.352 415 c CA -1.229 55.086 56.329 -0.024 0.000 1.308 415 c CB 2.084 44.603 42.510 0.014 0.000 1.619 415 c HN 0.026 nan 8.230 nan 0.000 0.469 416 D N 0.296 120.680 120.400 -0.026 0.000 2.613 416 D HA 0.383 5.023 4.640 -0.000 0.000 0.230 416 D C 0.023 176.320 176.300 -0.004 0.000 1.365 416 D CA -0.090 53.895 54.000 -0.025 0.000 0.976 416 D CB 1.632 42.403 40.800 -0.048 0.000 1.415 416 D HN 1.112 nan 8.370 nan 0.000 0.589 417 c N 2.455 121.053 118.600 -0.003 0.000 2.863 417 c HA 0.831 5.400 4.570 -0.000 0.000 0.284 417 c C 1.187 175.268 174.090 -0.016 0.000 1.426 417 c CA 0.317 56.646 56.329 -0.001 0.000 1.782 417 c CB -0.850 41.669 42.510 0.015 0.000 2.554 417 c HN 0.805 nan 8.230 nan 0.000 0.566 418 G N 1.875 110.660 108.800 -0.026 0.000 2.527 418 G HA2 0.052 4.012 3.960 -0.000 0.000 0.227 418 G HA3 0.052 4.012 3.960 -0.000 0.000 0.227 418 G C -0.088 174.802 174.900 -0.017 0.000 1.291 418 G CA 0.183 45.265 45.100 -0.030 0.000 0.904 418 G HN 1.498 nan 8.290 nan 0.000 0.577 419 T N -0.328 114.217 114.554 -0.015 0.000 2.913 419 T HA 0.552 4.902 4.350 -0.000 0.000 0.297 419 T C -0.890 173.810 174.700 0.001 0.000 1.029 419 T CA -0.317 61.780 62.100 -0.005 0.000 1.104 419 T CB 1.587 70.455 68.868 -0.001 0.000 0.964 419 T HN 0.358 nan 8.240 nan 0.000 0.532 420 P HA -0.163 nan 4.420 nan 0.000 0.218 420 P C 1.140 178.447 177.300 0.012 0.000 1.152 420 P CA 1.272 64.376 63.100 0.008 0.000 0.857 420 P CB 0.071 31.775 31.700 0.008 0.000 0.787 421 E N -1.345 118.864 120.200 0.014 0.000 2.107 421 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 421 E C 1.564 178.176 176.600 0.021 0.000 0.982 421 E CA 0.959 57.371 56.400 0.020 0.000 0.809 421 E CB -0.717 28.998 29.700 0.025 0.000 0.756 421 E HN 0.280 nan 8.360 nan 0.000 0.459 422 N N -0.420 118.289 118.700 0.015 0.000 2.373 422 N HA -0.014 4.726 4.740 -0.000 0.000 0.181 422 N C -0.132 175.390 175.510 0.019 0.000 1.082 422 N CA 0.094 53.152 53.050 0.014 0.000 0.885 422 N CB -0.144 38.339 38.487 -0.006 0.000 0.977 422 N HN 0.123 nan 8.380 nan 0.000 0.462 423 c N 1.784 120.394 118.600 0.016 0.000 2.648 423 c HA 0.141 4.711 4.570 -0.000 0.000 0.415 423 c C 0.891 174.998 174.090 0.028 0.000 1.366 423 c CA -0.075 56.266 56.329 0.019 0.000 1.756 423 c CB -0.802 41.716 42.510 0.013 0.000 2.549 423 c HN 0.379 nan 8.230 nan 0.000 0.597 424 Q N 3.736 123.558 119.800 0.037 0.000 2.129 424 Q HA 0.204 4.543 4.340 -0.000 0.000 0.274 424 Q C -0.454 175.570 176.000 0.039 0.000 0.854 424 Q CA 0.109 55.937 55.803 0.041 0.000 1.123 424 Q CB 0.178 28.949 28.738 0.055 0.000 1.226 424 Q HN 0.837 nan 8.270 nan 0.000 0.454 425 N N 1.238 119.958 118.700 0.032 0.000 2.558 425 N HA 0.205 4.944 4.740 -0.000 0.000 0.242 425 N C -2.121 173.401 175.510 0.021 0.000 0.979 425 N CA -2.051 51.017 53.050 0.030 0.000 0.931 425 N CB 1.153 39.660 38.487 0.034 0.000 1.122 425 N HN -0.110 nan 8.380 nan 0.000 0.508 426 P HA 0.028 nan 4.420 nan 0.000 0.230 426 P C 0.421 177.724 177.300 0.005 0.000 1.158 426 P CA 0.472 63.579 63.100 0.011 0.000 0.769 426 P CB 0.191 31.897 31.700 0.010 0.000 0.807 427 c N -2.452 116.153 118.600 0.007 0.000 2.514 427 c HA 0.173 4.743 4.570 -0.000 0.000 0.271 427 c C 1.366 175.457 174.090 0.002 0.000 1.399 427 c CA -0.346 55.983 56.329 0.000 0.000 1.765 427 c CB -1.346 41.166 42.510 0.003 0.000 1.893 427 c HN 0.259 nan 8.230 nan 0.000 0.531 428 c N 1.961 120.566 118.600 0.008 0.000 2.379 428 c HA 0.521 5.090 4.570 -0.000 0.000 0.323 428 c C -0.706 173.387 174.090 0.004 0.000 1.262 428 c CA -0.598 55.736 56.329 0.008 0.000 1.581 428 c CB 0.035 42.555 42.510 0.016 0.000 2.221 428 c HN 0.547 nan 8.230 nan 0.000 0.497 429 D N 3.533 123.933 120.400 -0.000 0.000 2.393 429 D HA 0.446 5.085 4.640 -0.000 0.000 0.232 429 D C 0.939 177.237 176.300 -0.002 0.000 1.192 429 D CA 0.369 54.369 54.000 -0.001 0.000 0.882 429 D CB 1.429 42.227 40.800 -0.003 0.000 1.038 429 D HN 0.703 nan 8.370 nan 0.000 0.499 430 A N 4.145 126.965 122.820 0.000 0.000 1.908 430 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 430 A C 2.187 179.768 177.584 -0.005 0.000 1.181 430 A CA 1.888 53.924 52.037 -0.002 0.000 0.627 430 A CB -0.849 18.152 19.000 0.001 0.000 0.818 430 A HN 0.665 nan 8.150 nan 0.000 0.445 431 A N -0.729 122.089 122.820 -0.003 0.000 1.940 431 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 431 A C 2.282 179.862 177.584 -0.008 0.000 1.176 431 A CA 2.565 54.599 52.037 -0.005 0.000 0.631 431 A CB -0.996 18.002 19.000 -0.002 0.000 0.814 431 A HN 0.850 nan 8.150 nan 0.000 0.446 432 T N -6.815 107.734 114.554 -0.008 0.000 3.023 432 T HA 0.193 4.542 4.350 -0.000 0.000 0.253 432 T C 0.639 175.331 174.700 -0.014 0.000 1.038 432 T CA 0.491 62.585 62.100 -0.011 0.000 0.962 432 T CB -0.796 68.066 68.868 -0.009 0.000 1.018 432 T HN 0.754 nan 8.240 nan 0.000 0.521 433 c N 2.224 120.816 118.600 -0.014 0.000 4.365 433 c HA -0.094 4.475 4.570 -0.000 0.000 0.299 433 c C 0.186 174.265 174.090 -0.017 0.000 1.409 433 c CA 0.278 56.596 56.329 -0.018 0.000 2.007 433 c CB -2.201 40.293 42.510 -0.026 0.000 1.264 433 c HN 0.526 nan 8.230 nan 0.000 0.777 434 K N 0.012 120.404 120.400 -0.012 0.000 2.207 434 K HA 0.660 4.980 4.320 -0.000 0.000 0.255 434 K C 0.139 176.734 176.600 -0.009 0.000 0.941 434 K CA -0.522 55.758 56.287 -0.011 0.000 0.825 434 K CB 1.325 33.819 32.500 -0.010 0.000 1.119 434 K HN 0.348 nan 8.250 nan 0.000 0.430 435 L N 2.625 123.842 121.223 -0.009 0.000 2.456 435 L HA 0.091 4.430 4.340 -0.000 0.000 0.272 435 L C 0.898 177.760 176.870 -0.015 0.000 1.189 435 L CA 0.226 55.059 54.840 -0.012 0.000 0.846 435 L CB 0.139 42.187 42.059 -0.018 0.000 1.111 435 L HN 0.314 nan 8.230 nan 0.000 0.475 436 K N 1.577 121.968 120.400 -0.015 0.000 2.219 436 K HA 0.150 4.469 4.320 -0.000 0.000 0.258 436 K C 0.208 176.795 176.600 -0.022 0.000 1.008 436 K CA -0.492 55.786 56.287 -0.015 0.000 0.928 436 K CB 0.748 33.240 32.500 -0.012 0.000 0.983 436 K HN 0.492 nan 8.250 nan 0.000 0.484 437 S N 0.527 116.216 115.700 -0.019 0.000 2.573 437 S HA 0.084 4.554 4.470 -0.000 0.000 0.297 437 S C 1.260 175.842 174.600 -0.029 0.000 1.280 437 S CA 1.252 59.438 58.200 -0.022 0.000 1.061 437 S CB 0.088 63.278 63.200 -0.017 0.000 0.812 437 S HN 0.881 nan 8.310 nan 0.000 0.500 438 G N 3.163 111.941 108.800 -0.037 0.000 2.299 438 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.237 438 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.237 438 G C 0.292 175.149 174.900 -0.072 0.000 1.027 438 G CA 0.147 45.218 45.100 -0.047 0.000 0.619 438 G HN 0.771 nan 8.290 nan 0.000 0.513 439 S N 1.136 116.794 115.700 -0.069 0.000 2.488 439 S HA 0.370 4.840 4.470 -0.000 0.000 0.278 439 S C 1.286 175.798 174.600 -0.146 0.000 1.259 439 S CA 0.339 58.483 58.200 -0.094 0.000 1.061 439 S CB 1.380 64.544 63.200 -0.060 0.000 0.910 439 S HN 0.536 nan 8.310 nan 0.000 0.491 440 Q N 0.940 120.586 119.800 -0.257 0.000 2.212 440 Q HA 0.081 4.421 4.340 -0.000 0.000 0.199 440 Q C 0.588 176.351 176.000 -0.394 0.000 0.950 440 Q CA 0.497 56.018 55.803 -0.471 0.000 0.863 440 Q CB 0.124 28.307 28.738 -0.925 0.000 0.944 440 Q HN 0.918 nan 8.270 nan 0.000 0.465 441 c N -4.802 113.662 118.600 -0.226 0.000 3.311 441 c HA 0.821 5.391 4.570 -0.000 0.000 0.325 441 c C 0.524 174.617 174.090 0.005 0.000 1.352 441 c CA -0.535 55.775 56.329 -0.031 0.000 1.308 441 c CB 1.153 43.720 42.510 0.096 0.000 1.619 441 c HN 0.239 nan 8.230 nan 0.000 0.469 442 G N -0.337 108.503 108.800 0.068 0.000 4.385 442 G HA2 0.497 4.457 3.960 -0.000 0.000 0.283 442 G HA3 0.497 4.457 3.960 -0.000 0.000 0.283 442 G C -0.338 174.647 174.900 0.141 0.000 1.020 442 G CA 0.272 45.416 45.100 0.072 0.000 0.790 442 G HN 1.176 nan 8.290 nan 0.000 0.420 443 H N -0.372 118.717 119.070 0.031 0.000 3.068 443 H HA 0.510 5.066 4.556 -0.000 0.000 0.342 443 H C 0.031 175.383 175.328 0.041 0.000 1.284 443 H CA 0.509 56.574 56.048 0.028 0.000 1.181 443 H CB 1.910 31.680 29.762 0.014 0.000 1.898 443 H HN 1.004 nan 8.280 nan 0.000 0.540 444 G N 2.668 111.185 108.800 -0.472 0.000 2.555 444 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.686 444 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.686 444 G C 0.164 174.991 174.900 -0.122 0.000 1.275 444 G CA -0.054 44.904 45.100 -0.238 0.000 0.871 444 G HN 0.596 nan 8.290 nan 0.000 0.603 445 K N -1.044 119.310 120.400 -0.077 0.000 2.217 445 K HA 0.047 4.367 4.320 -0.000 0.000 0.202 445 K C 1.548 178.143 176.600 -0.007 0.000 1.051 445 K CA 1.594 57.856 56.287 -0.043 0.000 0.952 445 K CB 0.022 32.497 32.500 -0.041 0.000 0.736 445 K HN 0.411 nan 8.250 nan 0.000 0.453 446 c N 0.728 119.335 118.600 0.013 0.000 2.470 446 c HA 0.287 4.856 4.570 -0.000 0.000 0.311 446 c C 0.265 174.423 174.090 0.114 0.000 1.387 446 c CA -1.111 55.246 56.329 0.046 0.000 1.783 446 c CB -1.157 41.364 42.510 0.018 0.000 2.416 446 c HN 0.391 nan 8.230 nan 0.000 0.558 447 c N 1.892 120.546 118.600 0.090 0.000 2.369 447 c HA 0.630 5.199 4.570 -0.000 0.000 0.322 447 c C -0.530 173.592 174.090 0.054 0.000 1.258 447 c CA -0.108 56.284 56.329 0.106 0.000 1.487 447 c CB 0.112 42.683 42.510 0.101 0.000 2.165 447 c HN 0.682 nan 8.230 nan 0.000 0.483 448 E N 3.085 123.315 120.200 0.050 0.000 2.256 448 E HA 0.269 4.619 4.350 -0.000 0.000 0.268 448 E C -0.614 175.995 176.600 0.015 0.000 0.877 448 E CA -0.225 56.192 56.400 0.029 0.000 0.757 448 E CB 1.162 30.881 29.700 0.032 0.000 1.183 448 E HN 0.743 nan 8.360 nan 0.000 0.418 449 Q N 1.567 121.372 119.800 0.009 0.000 2.435 449 Q HA -0.266 4.074 4.340 -0.000 0.000 0.286 449 Q C 0.068 176.059 176.000 -0.015 0.000 1.229 449 Q CA 1.167 56.971 55.803 0.000 0.000 0.884 449 Q CB -2.557 26.182 28.738 0.001 0.000 1.245 449 Q HN 0.897 nan 8.270 nan 0.000 0.488 450 c N -2.766 115.823 118.600 -0.017 0.000 4.497 450 c HA -0.195 4.375 4.570 -0.000 0.000 0.268 450 c C 0.718 174.748 174.090 -0.102 0.000 1.343 450 c CA 1.300 57.602 56.329 -0.045 0.000 1.742 450 c CB -1.877 40.606 42.510 -0.044 0.000 1.450 450 c HN 0.477 nan 8.230 nan 0.000 0.733 451 K N -0.715 119.639 120.400 -0.078 0.000 2.318 451 K HA 0.654 4.974 4.320 -0.000 0.000 0.249 451 K C -0.088 176.505 176.600 -0.012 0.000 0.942 451 K CA -0.604 55.608 56.287 -0.125 0.000 0.808 451 K CB 1.100 33.564 32.500 -0.060 0.000 1.189 451 K HN 0.260 nan 8.250 nan 0.000 0.428 452 F N 2.598 122.554 119.950 0.010 0.000 2.608 452 F HA -0.004 4.522 4.527 -0.001 0.000 0.380 452 F C 1.395 177.201 175.800 0.009 0.000 1.083 452 F CA -0.214 57.792 58.000 0.009 0.000 1.266 452 F CB 0.342 39.347 39.000 0.009 0.000 1.076 452 F HN 0.242 nan 8.300 nan 0.000 0.574 453 R N 1.554 122.180 120.500 0.209 0.000 2.694 453 R HA 0.114 4.454 4.340 -0.000 0.000 0.268 453 R C 0.380 176.743 176.300 0.105 0.000 1.061 453 R CA -0.182 55.989 56.100 0.117 0.000 1.133 453 R CB 0.485 30.833 30.300 0.080 0.000 1.020 453 R HN 0.657 nan 8.270 nan 0.000 0.475 454 T N -1.098 113.501 114.554 0.076 0.000 2.813 454 T HA 0.012 4.362 4.350 -0.000 0.000 0.297 454 T C 0.666 175.392 174.700 0.044 0.000 1.036 454 T CA -0.701 61.435 62.100 0.060 0.000 1.044 454 T CB 1.072 69.967 68.868 0.045 0.000 0.993 454 T HN 0.398 nan 8.240 nan 0.000 0.535 455 S N 0.718 116.435 115.700 0.028 0.000 2.575 455 S HA 0.397 4.866 4.470 -0.000 0.000 0.295 455 S C 1.617 176.223 174.600 0.010 0.000 1.267 455 S CA 0.837 59.044 58.200 0.012 0.000 1.074 455 S CB -1.008 62.191 63.200 -0.001 0.000 0.829 455 S HN 1.800 nan 8.310 nan 0.000 0.497 456 G N 3.486 112.298 108.800 0.020 0.000 2.176 456 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.253 456 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.253 456 G C 0.207 175.167 174.900 0.101 0.000 0.979 456 G CA 0.217 45.309 45.100 -0.013 0.000 0.641 456 G HN 0.811 nan 8.290 nan 0.000 0.530 457 T N 1.314 115.937 114.554 0.114 0.000 2.853 457 T HA 0.361 4.711 4.350 -0.000 0.000 0.298 457 T C 0.444 175.238 174.700 0.158 0.000 0.978 457 T CA 0.251 62.423 62.100 0.120 0.000 1.152 457 T CB 1.356 70.266 68.868 0.070 0.000 0.914 457 T HN 0.414 nan 8.240 nan 0.000 0.539 458 E N 1.317 121.605 120.200 0.146 0.000 2.376 458 E HA 0.082 4.431 4.350 -0.000 0.000 0.266 458 E C 0.786 177.345 176.600 -0.068 0.000 1.009 458 E CA -0.447 55.928 56.400 -0.042 0.000 0.902 458 E CB 0.264 29.932 29.700 -0.053 0.000 0.972 458 E HN 0.916 nan 8.360 nan 0.000 0.439 459 c N 3.277 121.798 118.600 -0.131 0.000 3.545 459 c HA 0.450 5.019 4.570 -0.000 0.000 0.368 459 c C 0.768 174.805 174.090 -0.089 0.000 1.400 459 c CA -0.745 55.537 56.329 -0.079 0.000 1.848 459 c CB -0.192 42.287 42.510 -0.053 0.000 2.576 459 c HN 0.616 nan 8.230 nan 0.000 0.683 460 R N 1.482 121.900 120.500 -0.138 0.000 2.539 460 R HA 0.586 4.926 4.340 -0.000 0.000 0.295 460 R C -0.272 175.956 176.300 -0.120 0.000 1.138 460 R CA -0.021 56.018 56.100 -0.102 0.000 0.936 460 R CB 1.349 31.597 30.300 -0.086 0.000 1.182 460 R HN 0.436 nan 8.270 nan 0.000 0.459 461 A N 2.510 125.285 122.820 -0.076 0.000 2.520 461 A HA 0.083 4.402 4.320 -0.000 0.000 0.235 461 A C 0.233 177.791 177.584 -0.043 0.000 1.065 461 A CA 0.225 52.226 52.037 -0.060 0.000 0.764 461 A CB 0.647 19.628 19.000 -0.032 0.000 1.002 461 A HN 0.658 nan 8.150 nan 0.000 0.502 462 S N 2.290 117.970 115.700 -0.033 0.000 2.481 462 S HA 0.247 4.716 4.470 -0.000 0.000 0.276 462 S C 1.241 175.833 174.600 -0.013 0.000 1.247 462 S CA 0.092 58.283 58.200 -0.015 0.000 1.053 462 S CB -0.242 62.958 63.200 0.001 0.000 0.925 462 S HN 0.670 nan 8.310 nan 0.000 0.491 463 M N 3.921 123.513 119.600 -0.014 0.000 2.492 463 M HA 0.196 4.676 4.480 -0.000 0.000 0.262 463 M C 0.545 176.825 176.300 -0.035 0.000 1.090 463 M CA 0.090 55.373 55.300 -0.029 0.000 1.110 463 M CB -0.373 32.206 32.600 -0.036 0.000 1.407 463 M HN 0.619 nan 8.290 nan 0.000 0.470 464 S N 0.018 115.703 115.700 -0.025 0.000 2.655 464 S HA 0.162 4.631 4.470 -0.000 0.000 0.266 464 S C 0.032 174.646 174.600 0.023 0.000 1.149 464 S CA -0.354 57.842 58.200 -0.006 0.000 0.818 464 S CB 0.668 63.859 63.200 -0.015 0.000 1.130 464 S HN 0.488 nan 8.310 nan 0.000 0.476 465 E N -0.721 119.510 120.200 0.051 0.000 2.516 465 E HA 0.035 4.385 4.350 -0.000 0.000 0.199 465 E C 0.753 177.460 176.600 0.179 0.000 1.069 465 E CA 0.889 57.348 56.400 0.099 0.000 0.876 465 E CB -0.568 29.181 29.700 0.081 0.000 0.843 465 E HN 0.512 nan 8.360 nan 0.000 0.530 466 c N 1.011 119.678 118.600 0.110 0.000 2.791 466 c HA 0.166 4.736 4.570 -0.000 0.000 0.270 466 c C 0.336 174.422 174.090 -0.007 0.000 1.257 466 c CA -0.419 55.985 56.329 0.125 0.000 1.699 466 c CB -1.053 41.467 42.510 0.017 0.000 1.904 466 c HN 0.347 nan 8.230 nan 0.000 0.603 467 D N 1.508 121.878 120.400 -0.051 0.000 2.420 467 D HA 0.246 4.886 4.640 -0.000 0.000 0.255 467 D C -2.641 173.587 176.300 -0.121 0.000 1.185 467 D CA -1.815 52.145 54.000 -0.067 0.000 0.904 467 D CB 1.427 42.225 40.800 -0.003 0.000 1.102 467 D HN 0.064 nan 8.370 nan 0.000 0.534 468 P HA 0.200 nan 4.420 nan 0.000 0.268 468 P C -0.274 176.990 177.300 -0.061 0.000 1.204 468 P CA -0.381 62.629 63.100 -0.150 0.000 0.768 468 P CB 0.895 32.470 31.700 -0.208 0.000 0.842 469 A N 3.663 126.474 122.820 -0.015 0.000 2.425 469 A HA 0.181 4.501 4.320 -0.000 0.000 0.242 469 A C 0.237 177.732 177.584 -0.149 0.000 1.077 469 A CA 0.146 52.123 52.037 -0.101 0.000 0.781 469 A CB -0.280 18.641 19.000 -0.132 0.000 1.020 469 A HN 0.521 nan 8.150 nan 0.000 0.494 470 E N 0.002 120.042 120.200 -0.267 0.000 2.195 470 E HA 0.590 4.940 4.350 -0.000 0.000 0.271 470 E C -1.244 175.116 176.600 -0.399 0.000 0.923 470 E CA -0.237 56.044 56.400 -0.200 0.000 0.790 470 E CB 1.460 31.088 29.700 -0.119 0.000 1.155 470 E HN 0.733 nan 8.360 nan 0.000 0.402 471 H N -0.603 118.451 119.070 -0.026 0.000 2.747 471 H HA 0.441 4.997 4.556 -0.001 0.000 0.371 471 H C -0.615 174.696 175.328 -0.029 0.000 1.161 471 H CA -0.862 55.174 56.048 -0.020 0.000 1.167 471 H CB 0.869 30.623 29.762 -0.014 0.000 1.732 471 H HN 0.472 nan 8.280 nan 0.000 0.544 472 c N 1.560 120.215 118.600 0.091 0.000 2.634 472 c HA 0.010 4.580 4.570 -0.000 0.000 0.417 472 c C 2.209 176.310 174.090 0.018 0.000 1.334 472 c CA 0.660 57.007 56.329 0.030 0.000 1.829 472 c CB -0.044 42.484 42.510 0.031 0.000 2.665 472 c HN 1.036 nan 8.230 nan 0.000 0.614 473 T N -0.572 113.961 114.554 -0.036 0.000 3.014 473 T HA 0.243 4.592 4.350 -0.000 0.000 0.263 473 T C 1.549 176.216 174.700 -0.055 0.000 1.078 473 T CA 1.400 63.468 62.100 -0.053 0.000 1.135 473 T CB -0.135 68.677 68.868 -0.092 0.000 0.895 473 T HN 1.674 nan 8.240 nan 0.000 0.480 474 G N 1.029 109.791 108.800 -0.064 0.000 2.284 474 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.230 474 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.230 474 G C 0.776 175.616 174.900 -0.099 0.000 1.021 474 G CA 0.318 45.404 45.100 -0.023 0.000 0.619 474 G HN 0.577 nan 8.290 nan 0.000 0.510 475 Q N 0.195 119.847 119.800 -0.247 0.000 2.175 475 Q HA 0.538 4.878 4.340 -0.000 0.000 0.225 475 Q C 0.182 175.720 176.000 -0.771 0.000 0.837 475 Q CA 0.695 56.275 55.803 -0.372 0.000 1.032 475 Q CB 1.016 29.659 28.738 -0.159 0.000 1.137 475 Q HN 0.419 nan 8.270 nan 0.000 0.483 476 S N -0.858 114.221 115.700 -1.035 0.000 2.552 476 S HA 0.190 4.659 4.470 -0.000 0.000 0.272 476 S C 0.270 174.500 174.600 -0.618 0.000 1.150 476 S CA -0.383 57.279 58.200 -0.897 0.000 0.849 476 S CB 1.353 64.333 63.200 -0.368 0.000 1.113 476 S HN 0.163 nan 8.310 nan 0.000 0.458 477 S N 1.575 117.152 115.700 -0.205 0.000 2.593 477 S HA 0.281 4.751 4.470 -0.000 0.000 0.217 477 S C 0.010 174.644 174.600 0.057 0.000 0.966 477 S CA -0.088 58.200 58.200 0.146 0.000 0.914 477 S CB -0.170 63.232 63.200 0.337 0.000 0.776 477 S HN 0.624 nan 8.310 nan 0.000 0.523 478 E N 0.987 121.179 120.200 -0.013 0.000 2.183 478 E HA 0.285 4.635 4.350 -0.000 0.000 0.271 478 E C -0.828 175.748 176.600 -0.040 0.000 0.919 478 E CA -0.722 55.672 56.400 -0.010 0.000 0.781 478 E CB 1.632 31.331 29.700 -0.001 0.000 1.140 478 E HN 0.258 nan 8.360 nan 0.000 0.402 479 c N 4.568 123.146 118.600 -0.037 0.000 2.634 479 c HA 0.159 4.729 4.570 -0.000 0.000 0.418 479 c C -1.828 172.227 174.090 -0.058 0.000 1.373 479 c CA -0.974 55.326 56.329 -0.049 0.000 1.756 479 c CB -0.836 41.642 42.510 -0.054 0.000 2.589 479 c HN 0.452 nan 8.230 nan 0.000 0.602 480 P HA 0.177 nan 4.420 nan 0.000 0.267 480 P C -0.497 176.754 177.300 -0.083 0.000 1.201 480 P CA 0.355 63.416 63.100 -0.065 0.000 0.775 480 P CB 0.349 32.017 31.700 -0.053 0.000 0.854 481 A N 1.833 124.598 122.820 -0.092 0.000 2.483 481 A HA 0.061 4.380 4.320 -0.000 0.000 0.238 481 A C 0.439 177.929 177.584 -0.157 0.000 1.070 481 A CA 0.002 51.968 52.037 -0.119 0.000 0.770 481 A CB -0.278 18.651 19.000 -0.118 0.000 1.008 481 A HN 0.521 nan 8.150 nan 0.000 0.497 482 D N 1.030 121.307 120.400 -0.206 0.000 2.417 482 D HA 0.337 4.977 4.640 -0.000 0.000 0.250 482 D C -0.487 175.551 176.300 -0.436 0.000 1.166 482 D CA 0.458 54.285 54.000 -0.288 0.000 0.881 482 D CB 0.582 41.197 40.800 -0.308 0.000 1.164 482 D HN 0.137 nan 8.370 nan 0.000 0.467 483 V N 4.758 124.460 119.914 -0.354 0.000 2.513 483 V HA 0.434 4.554 4.120 -0.000 0.000 0.299 483 V C -0.229 175.697 176.094 -0.279 0.000 1.035 483 V CA -0.744 61.355 62.300 -0.336 0.000 0.889 483 V CB 1.276 33.000 31.823 -0.165 0.000 0.988 483 V HN 0.338 nan 8.190 nan 0.000 0.440 484 F N 1.942 121.803 119.950 -0.148 0.000 2.523 484 F HA 0.598 5.125 4.527 -0.001 0.000 0.329 484 F C 0.591 176.302 175.800 -0.149 0.000 1.061 484 F CA -1.204 56.686 58.000 -0.184 0.000 0.967 484 F CB 0.818 39.734 39.000 -0.140 0.000 1.218 484 F HN 0.438 nan 8.300 nan 0.000 0.480 485 H N 0.326 119.494 119.070 0.164 0.000 2.679 485 H HA 0.116 4.671 4.556 -0.001 0.000 0.369 485 H C 0.108 175.460 175.328 0.041 0.000 1.178 485 H CA -0.250 55.842 56.048 0.072 0.000 1.419 485 H CB 0.686 30.476 29.762 0.048 0.000 1.458 485 H HN 0.403 nan 8.280 nan 0.000 0.605 486 K N 1.922 122.418 120.400 0.160 0.000 2.484 486 K HA -0.063 4.257 4.320 -0.000 0.000 0.280 486 K C -0.179 176.409 176.600 -0.021 0.000 1.013 486 K CA 0.002 56.319 56.287 0.050 0.000 1.029 486 K CB 0.138 32.662 32.500 0.041 0.000 0.902 486 K HN 0.587 nan 8.250 nan 0.000 0.481 487 N N 2.057 120.661 118.700 -0.160 0.000 2.412 487 N HA -0.048 4.691 4.740 -0.000 0.000 0.254 487 N C 0.721 176.063 175.510 -0.279 0.000 1.232 487 N CA 0.820 53.613 53.050 -0.429 0.000 0.880 487 N CB 0.439 38.319 38.487 -1.011 0.000 1.076 487 N HN 0.881 nan 8.380 nan 0.000 0.458 488 G N 1.058 109.814 108.800 -0.073 0.000 2.194 488 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.236 488 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.236 488 G C 0.058 175.076 174.900 0.197 0.000 0.987 488 G CA -0.315 44.898 45.100 0.188 0.000 0.635 488 G HN 0.573 nan 8.290 nan 0.000 0.520 489 E N 2.618 122.915 120.200 0.162 0.000 2.324 489 E HA 0.439 4.789 4.350 -0.000 0.000 0.271 489 E C -1.736 175.018 176.600 0.257 0.000 1.028 489 E CA -1.728 54.772 56.400 0.166 0.000 0.890 489 E CB 0.702 30.451 29.700 0.083 0.000 1.004 489 E HN 0.259 nan 8.360 nan 0.000 0.431 490 P HA -0.057 nan 4.420 nan 0.000 0.264 490 P C -0.525 176.794 177.300 0.032 0.000 1.183 490 P CA -0.043 63.138 63.100 0.135 0.000 0.763 490 P CB 0.132 31.895 31.700 0.105 0.000 0.807 491 c N 0.888 119.460 118.600 -0.046 0.000 3.288 491 c HA 0.589 5.158 4.570 -0.000 0.000 0.318 491 c C -0.367 173.717 174.090 -0.011 0.000 1.356 491 c CA -1.120 55.205 56.329 -0.005 0.000 1.359 491 c CB 0.314 42.843 42.510 0.030 0.000 1.688 491 c HN 0.462 nan 8.230 nan 0.000 0.467 492 L N 1.811 123.051 121.223 0.028 0.000 3.664 492 L HA -0.071 4.269 4.340 -0.000 0.000 0.560 492 L C 0.146 177.093 176.870 0.129 0.000 1.285 492 L CA 1.645 56.517 54.840 0.053 0.000 0.864 492 L CB -2.106 39.966 42.059 0.021 0.000 1.512 492 L HN 1.049 nan 8.230 nan 0.000 0.853 493 D N 0.609 121.068 120.400 0.100 0.000 2.701 493 D HA -0.241 4.399 4.640 -0.000 0.000 0.235 493 D C 0.930 177.277 176.300 0.078 0.000 1.155 493 D CA 1.134 55.207 54.000 0.122 0.000 0.649 493 D CB -0.812 40.101 40.800 0.188 0.000 1.050 493 D HN 0.781 nan 8.370 nan 0.000 0.425 494 N N -2.130 116.551 118.700 -0.031 0.000 2.741 494 N HA -0.277 4.463 4.740 -0.000 0.000 0.250 494 N C 0.309 175.632 175.510 -0.312 0.000 1.115 494 N CA 0.880 53.820 53.050 -0.183 0.000 0.724 494 N CB -1.494 36.885 38.487 -0.180 0.000 1.090 494 N HN 0.506 nan 8.380 nan 0.000 0.558 495 Y N -0.239 119.949 120.300 -0.187 0.000 2.500 495 Y HA 0.317 4.867 4.550 -0.000 0.000 0.270 495 Y C 1.929 177.688 175.900 -0.235 0.000 1.134 495 Y CA 0.930 58.923 58.100 -0.178 0.000 1.293 495 Y CB 0.825 39.205 38.460 -0.134 0.000 1.063 495 Y HN 0.213 nan 8.280 nan 0.000 0.534 496 G N -1.996 106.684 108.800 -0.199 0.000 2.866 496 G HA2 0.534 4.493 3.960 -0.000 0.000 0.289 496 G HA3 0.534 4.493 3.960 -0.000 0.000 0.289 496 G C -2.129 172.462 174.900 -0.515 0.000 1.396 496 G CA -0.628 44.320 45.100 -0.252 0.000 0.848 496 G HN -0.074 nan 8.290 nan 0.000 0.515 497 Y N -1.309 119.035 120.300 0.073 0.000 2.512 497 Y HA 0.428 4.978 4.550 -0.000 0.000 0.348 497 Y C 0.407 176.363 175.900 0.093 0.000 0.990 497 Y CA -0.887 57.265 58.100 0.087 0.000 1.033 497 Y CB 1.942 40.477 38.460 0.125 0.000 1.259 497 Y HN 0.577 nan 8.280 nan 0.000 0.461 498 c N 2.435 121.166 118.600 0.220 0.000 2.634 498 c HA 0.068 4.637 4.570 -0.000 0.000 0.418 498 c C -0.326 173.814 174.090 0.083 0.000 1.373 498 c CA 0.094 56.485 56.329 0.104 0.000 1.756 498 c CB -1.626 40.919 42.510 0.057 0.000 2.589 498 c HN 0.698 nan 8.230 nan 0.000 0.602 499 Y N 3.407 123.648 120.300 -0.098 0.000 2.344 499 Y HA 0.293 4.842 4.550 -0.001 0.000 0.328 499 Y C 0.296 176.069 175.900 -0.213 0.000 1.067 499 Y CA -0.700 57.312 58.100 -0.145 0.000 1.247 499 Y CB -0.057 38.402 38.460 -0.002 0.000 1.113 499 Y HN 0.965 nan 8.280 nan 0.000 0.465 500 N N 4.459 122.767 118.700 -0.652 0.000 2.688 500 N HA -0.236 4.504 4.740 -0.000 0.000 0.258 500 N C 0.905 175.644 175.510 -1.284 0.000 1.016 500 N CA 0.813 53.380 53.050 -0.805 0.000 0.747 500 N CB -0.912 37.121 38.487 -0.757 0.000 0.895 500 N HN 1.267 nan 8.380 nan 0.000 0.543 501 G N -1.452 106.677 108.800 -1.119 0.000 2.199 501 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 501 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 501 G C -0.066 174.584 174.900 -0.417 0.000 0.982 501 G CA 0.365 44.874 45.100 -0.986 0.000 0.632 501 G HN 0.531 nan 8.290 nan 0.000 0.529 502 N N -0.987 117.537 118.700 -0.293 0.000 2.453 502 N HA 0.572 5.312 4.740 -0.000 0.000 0.290 502 N C -0.886 174.621 175.510 -0.006 0.000 1.250 502 N CA -0.003 52.984 53.050 -0.105 0.000 0.815 502 N CB 1.774 40.222 38.487 -0.065 0.000 1.381 502 N HN 0.236 nan 8.380 nan 0.000 0.510 503 c N 3.004 121.624 118.600 0.034 0.000 2.621 503 c HA 0.386 4.956 4.570 -0.000 0.000 0.272 503 c C -2.406 171.722 174.090 0.064 0.000 1.119 503 c CA -1.652 54.712 56.329 0.058 0.000 1.593 503 c CB -1.052 41.486 42.510 0.046 0.000 1.749 503 c HN 0.437 nan 8.230 nan 0.000 0.420 504 P HA 0.268 nan 4.420 nan 0.000 0.270 504 P C -0.588 176.732 177.300 0.032 0.000 1.242 504 P CA 0.660 63.796 63.100 0.060 0.000 0.768 504 P CB 0.302 32.036 31.700 0.057 0.000 0.820 505 I N -0.499 120.074 120.570 0.006 0.000 2.730 505 I HA 0.354 4.524 4.170 -0.000 0.000 0.298 505 I C 1.306 177.440 176.117 0.029 0.000 1.089 505 I CA -1.371 59.920 61.300 -0.014 0.000 1.041 505 I CB 1.797 39.731 38.000 -0.110 0.000 1.235 505 I HN -0.059 nan 8.210 nan 0.000 0.423 506 M N 2.410 122.062 119.600 0.087 0.000 2.089 506 M HA -0.214 4.265 4.480 -0.000 0.000 0.257 506 M C 2.011 178.422 176.300 0.186 0.000 1.071 506 M CA 2.288 57.680 55.300 0.153 0.000 1.096 506 M CB -1.410 31.314 32.600 0.206 0.000 1.330 506 M HN 0.949 nan 8.290 nan 0.000 0.403 507 Y N 0.657 120.994 120.300 0.062 0.000 2.145 507 Y HA -0.231 4.318 4.550 -0.001 0.000 0.286 507 Y C 2.326 178.328 175.900 0.170 0.000 1.145 507 Y CA 1.927 60.084 58.100 0.096 0.000 1.148 507 Y CB -0.961 37.518 38.460 0.031 0.000 0.981 507 Y HN 0.412 nan 8.280 nan 0.000 0.507 508 H N -0.890 118.042 119.070 -0.230 0.000 2.423 508 H HA -0.131 4.425 4.556 -0.000 0.000 0.297 508 H C 2.032 177.263 175.328 -0.163 0.000 1.075 508 H CA 1.043 56.902 56.048 -0.315 0.000 1.342 508 H CB 0.150 29.794 29.762 -0.198 0.000 1.395 508 H HN 0.503 nan 8.280 nan 0.000 0.530 509 Q N -0.269 119.551 119.800 0.034 0.000 2.172 509 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 509 Q C 2.490 178.456 176.000 -0.056 0.000 0.964 509 Q CA 1.021 56.812 55.803 -0.020 0.000 0.855 509 Q CB 0.126 28.862 28.738 -0.003 0.000 0.918 509 Q HN 0.441 nan 8.270 nan 0.000 0.444 510 c N -0.199 118.415 118.600 0.023 0.000 2.429 510 c HA -0.164 4.405 4.570 -0.000 0.000 0.277 510 c C 2.426 176.515 174.090 -0.003 0.000 1.262 510 c CA 0.620 57.006 56.329 0.094 0.000 1.733 510 c CB -0.860 41.777 42.510 0.210 0.000 2.010 510 c HN 0.555 nan 8.230 nan 0.000 0.483 511 Y N 1.940 122.091 120.300 -0.248 0.000 2.145 511 Y HA -0.116 4.433 4.550 -0.001 0.000 0.286 511 Y C 2.506 178.251 175.900 -0.258 0.000 1.145 511 Y CA 1.746 59.658 58.100 -0.313 0.000 1.148 511 Y CB -0.499 37.638 38.460 -0.538 0.000 0.981 511 Y HN 0.220 nan 8.280 nan 0.000 0.507 512 A N 0.185 122.979 122.820 -0.044 0.000 1.940 512 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 512 A C 2.228 179.614 177.584 -0.330 0.000 1.176 512 A CA 1.977 53.924 52.037 -0.151 0.000 0.631 512 A CB -1.055 17.865 19.000 -0.133 0.000 0.814 512 A HN 0.583 nan 8.150 nan 0.000 0.446 513 L N -2.908 118.031 121.223 -0.474 0.000 2.095 513 L HA 0.023 4.363 4.340 -0.000 0.000 0.204 513 L C 1.890 178.273 176.870 -0.811 0.000 1.080 513 L CA 1.151 55.484 54.840 -0.845 0.000 0.759 513 L CB -0.167 41.073 42.059 -1.365 0.000 0.914 513 L HN 0.481 nan 8.230 nan 0.000 0.439 514 F N -1.343 118.506 119.950 -0.168 0.000 2.784 514 F HA 0.437 4.964 4.527 -0.001 0.000 0.323 514 F C 1.123 176.791 175.800 -0.220 0.000 1.085 514 F CA 0.150 58.062 58.000 -0.146 0.000 1.196 514 F CB 0.789 39.735 39.000 -0.089 0.000 1.053 514 F HN 0.073 nan 8.300 nan 0.000 0.578 515 G N 0.795 109.444 108.800 -0.253 0.000 2.498 515 G HA2 0.045 4.005 3.960 -0.000 0.000 0.651 515 G HA3 0.045 4.005 3.960 -0.000 0.000 0.651 515 G C 0.617 175.177 174.900 -0.566 0.000 1.284 515 G CA -0.480 44.355 45.100 -0.441 0.000 0.950 515 G HN 0.269 nan 8.290 nan 0.000 0.511 516 A N -1.091 121.438 122.820 -0.484 0.000 1.917 516 A HA 0.062 4.381 4.320 -0.000 0.000 0.219 516 A C 1.570 179.112 177.584 -0.070 0.000 1.182 516 A CA 2.540 54.422 52.037 -0.259 0.000 0.633 516 A CB -0.244 18.716 19.000 -0.067 0.000 0.819 516 A HN 0.668 nan 8.150 nan 0.000 0.448 517 D N -1.178 119.159 120.400 -0.104 0.000 2.525 517 D HA 0.262 4.901 4.640 -0.000 0.000 0.229 517 D C -0.559 175.604 176.300 -0.229 0.000 1.202 517 D CA -0.068 53.865 54.000 -0.111 0.000 0.828 517 D CB 0.291 41.109 40.800 0.031 0.000 1.008 517 D HN 0.432 nan 8.370 nan 0.000 0.493 518 I N 0.960 121.382 120.570 -0.247 0.000 2.321 518 I HA 0.200 4.369 4.170 -0.000 0.000 0.291 518 I C -0.918 175.117 176.117 -0.137 0.000 0.998 518 I CA -0.460 60.769 61.300 -0.118 0.000 1.227 518 I CB 0.496 38.514 38.000 0.030 0.000 1.368 518 I HN -0.203 nan 8.210 nan 0.000 0.466 519 Y N 4.660 125.111 120.300 0.251 0.000 2.596 519 Y HA 0.390 4.939 4.550 -0.001 0.000 0.326 519 Y C 0.340 176.394 175.900 0.256 0.000 1.167 519 Y CA -0.766 57.506 58.100 0.286 0.000 1.246 519 Y CB 0.675 39.218 38.460 0.138 0.000 1.347 519 Y HN 0.448 nan 8.280 nan 0.000 0.515 520 E N 1.007 121.477 120.200 0.450 0.000 2.465 520 E HA 0.227 4.577 4.350 -0.000 0.000 0.260 520 E C -0.471 176.311 176.600 0.303 0.000 0.980 520 E CA -0.230 56.384 56.400 0.357 0.000 0.927 520 E CB 0.506 30.396 29.700 0.316 0.000 0.934 520 E HN 0.589 nan 8.360 nan 0.000 0.459 521 A N 3.941 126.947 122.820 0.310 0.000 2.313 521 A HA 0.088 4.408 4.320 -0.000 0.000 0.261 521 A C 0.308 178.060 177.584 0.281 0.000 1.090 521 A CA -0.608 51.574 52.037 0.241 0.000 0.807 521 A CB 0.416 19.513 19.000 0.161 0.000 1.055 521 A HN 0.542 nan 8.150 nan 0.000 0.492 522 E N 0.470 120.779 120.200 0.182 0.000 2.404 522 E HA 0.001 4.351 4.350 -0.000 0.000 0.261 522 E C 0.197 176.938 176.600 0.236 0.000 1.074 522 E CA -0.205 56.290 56.400 0.159 0.000 0.917 522 E CB 0.357 30.108 29.700 0.084 0.000 0.965 522 E HN 0.581 nan 8.360 nan 0.000 0.433 523 D N 0.952 121.461 120.400 0.181 0.000 2.172 523 D HA -0.178 4.461 4.640 -0.000 0.000 0.196 523 D C 1.799 178.216 176.300 0.195 0.000 0.999 523 D CA 1.931 56.042 54.000 0.184 0.000 0.856 523 D CB -0.189 40.648 40.800 0.061 0.000 0.934 523 D HN 0.469 nan 8.370 nan 0.000 0.453 524 S N -0.148 115.610 115.700 0.097 0.000 2.383 524 S HA -0.203 4.266 4.470 -0.000 0.000 0.229 524 S C 2.385 176.958 174.600 -0.045 0.000 1.030 524 S CA 1.143 59.359 58.200 0.027 0.000 1.002 524 S CB -0.952 62.249 63.200 0.001 0.000 0.829 524 S HN 0.343 nan 8.310 nan 0.000 0.467 525 c N 1.031 119.576 118.600 -0.091 0.000 2.401 525 c HA -0.013 4.557 4.570 -0.000 0.000 0.276 525 c C 2.283 175.917 174.090 -0.760 0.000 1.233 525 c CA 0.591 56.665 56.329 -0.426 0.000 1.753 525 c CB -1.944 40.307 42.510 -0.432 0.000 2.029 525 c HN 0.610 nan 8.230 nan 0.000 0.478 526 F N 1.149 120.900 119.950 -0.332 0.000 2.546 526 F HA -0.064 4.462 4.527 -0.001 0.000 0.298 526 F C 2.293 178.023 175.800 -0.117 0.000 1.120 526 F CA 0.906 58.816 58.000 -0.150 0.000 1.456 526 F CB -0.544 38.497 39.000 0.068 0.000 1.088 526 F HN 0.291 nan 8.300 nan 0.000 0.572 527 E N -0.316 119.876 120.200 -0.014 0.000 2.204 527 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 527 E C 2.234 178.803 176.600 -0.051 0.000 0.989 527 E CA 0.818 57.209 56.400 -0.015 0.000 0.824 527 E CB -0.442 29.242 29.700 -0.025 0.000 0.756 527 E HN 0.251 nan 8.360 nan 0.000 0.477 528 S N 1.624 117.241 115.700 -0.139 0.000 2.465 528 S HA -0.096 4.374 4.470 -0.000 0.000 0.241 528 S C 1.434 176.014 174.600 -0.035 0.000 1.000 528 S CA 0.489 58.638 58.200 -0.085 0.000 0.964 528 S CB -0.146 63.026 63.200 -0.045 0.000 0.763 528 S HN 0.249 nan 8.310 nan 0.000 0.512 529 N N 1.269 120.001 118.700 0.053 0.000 2.512 529 N HA 0.028 4.768 4.740 -0.000 0.000 0.183 529 N C 1.150 176.676 175.510 0.027 0.000 1.073 529 N CA 0.582 53.675 53.050 0.070 0.000 0.911 529 N CB -0.028 38.558 38.487 0.165 0.000 0.964 529 N HN 0.461 nan 8.380 nan 0.000 0.447 530 K N 0.489 120.894 120.400 0.008 0.000 2.459 530 K HA 0.081 4.401 4.320 -0.000 0.000 0.193 530 K C 1.482 178.072 176.600 -0.018 0.000 1.030 530 K CA 0.380 56.669 56.287 0.003 0.000 1.026 530 K CB 0.290 32.792 32.500 0.003 0.000 0.809 530 K HN 0.122 nan 8.250 nan 0.000 0.504 531 K N -0.029 120.337 120.400 -0.056 0.000 2.155 531 K HA -0.041 4.278 4.320 -0.000 0.000 0.203 531 K C 1.095 177.656 176.600 -0.064 0.000 1.052 531 K CA 0.865 57.102 56.287 -0.083 0.000 0.948 531 K CB 0.018 32.416 32.500 -0.171 0.000 0.728 531 K HN 0.295 nan 8.250 nan 0.000 0.448 532 G N 2.764 111.541 108.800 -0.037 0.000 2.225 532 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 532 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 532 G C -0.057 174.813 174.900 -0.050 0.000 1.024 532 G CA 0.695 45.791 45.100 -0.007 0.000 0.784 532 G HN 0.483 nan 8.290 nan 0.000 0.507 533 N N -0.256 118.371 118.700 -0.122 0.000 2.514 533 N HA 0.388 5.128 4.740 -0.000 0.000 0.299 533 N C 1.633 177.072 175.510 -0.119 0.000 1.292 533 N CA -0.189 52.779 53.050 -0.136 0.000 0.963 533 N CB -0.359 38.001 38.487 -0.212 0.000 1.124 533 N HN 0.568 nan 8.380 nan 0.000 0.580 534 Y N -1.108 119.101 120.300 -0.151 0.000 2.207 534 Y HA -0.174 4.375 4.550 -0.001 0.000 0.287 534 Y C 1.919 177.781 175.900 -0.063 0.000 1.156 534 Y CA 1.539 59.548 58.100 -0.152 0.000 1.182 534 Y CB -0.804 37.502 38.460 -0.257 0.000 0.979 534 Y HN 0.597 nan 8.280 nan 0.000 0.521 535 Y N -0.540 119.427 120.300 -0.555 0.000 2.581 535 Y HA 0.564 5.114 4.550 -0.000 0.000 0.271 535 Y C 1.382 177.212 175.900 -0.115 0.000 1.100 535 Y CA -0.520 57.421 58.100 -0.265 0.000 1.281 535 Y CB -0.427 37.715 38.460 -0.532 0.000 1.237 535 Y HN -0.028 nan 8.280 nan 0.000 0.514 536 G N 1.772 110.109 108.800 -0.773 0.000 2.807 536 G HA2 0.430 4.390 3.960 -0.000 0.000 0.316 536 G HA3 0.430 4.390 3.960 -0.000 0.000 0.316 536 G C -1.255 173.612 174.900 -0.055 0.000 0.900 536 G CA -0.127 44.719 45.100 -0.423 0.000 1.499 536 G HN 0.558 nan 8.290 nan 0.000 0.484 537 Y N -1.887 118.372 120.300 -0.069 0.000 2.725 537 Y HA 0.544 5.094 4.550 -0.000 0.000 0.333 537 Y C 0.163 176.070 175.900 0.012 0.000 1.242 537 Y CA -1.307 56.775 58.100 -0.030 0.000 1.059 537 Y CB 0.545 38.988 38.460 -0.029 0.000 1.306 537 Y HN 0.032 nan 8.280 nan 0.000 0.454 538 c N 0.335 119.020 118.600 0.142 0.000 2.535 538 c HA 0.435 5.005 4.570 -0.000 0.000 0.310 538 c C 0.403 174.561 174.090 0.113 0.000 1.344 538 c CA 0.896 57.245 56.329 0.033 0.000 1.831 538 c CB -0.382 42.105 42.510 -0.039 0.000 2.284 538 c HN 0.865 nan 8.230 nan 0.000 0.523 539 R N -0.331 120.338 120.500 0.282 0.000 2.741 539 R HA 0.453 4.793 4.340 -0.000 0.000 0.274 539 R C -1.972 174.467 176.300 0.231 0.000 1.029 539 R CA -0.686 55.568 56.100 0.257 0.000 0.880 539 R CB 0.879 31.241 30.300 0.102 0.000 1.264 539 R HN 0.005 nan 8.270 nan 0.000 0.465 540 K N 0.230 120.715 120.400 0.143 0.000 2.267 540 K HA 0.319 4.639 4.320 -0.000 0.000 0.246 540 K C -1.232 175.391 176.600 0.039 0.000 0.954 540 K CA -0.781 55.527 56.287 0.036 0.000 0.824 540 K CB 2.068 34.583 32.500 0.025 0.000 1.167 540 K HN 0.601 nan 8.250 nan 0.000 0.431 541 E N 2.210 122.420 120.200 0.016 0.000 2.343 541 E HA 0.122 4.472 4.350 -0.000 0.000 0.260 541 E C -1.234 175.375 176.600 0.015 0.000 0.908 541 E CA -0.224 56.190 56.400 0.024 0.000 0.814 541 E CB 0.377 30.094 29.700 0.028 0.000 1.302 541 E HN 0.744 nan 8.360 nan 0.000 0.408 542 N N 3.318 122.030 118.700 0.021 0.000 2.721 542 N HA -0.301 4.438 4.740 -0.000 0.000 0.249 542 N C 0.719 176.237 175.510 0.014 0.000 1.072 542 N CA 0.678 53.741 53.050 0.021 0.000 0.710 542 N CB -0.808 37.693 38.487 0.023 0.000 0.993 542 N HN 0.925 nan 8.380 nan 0.000 0.547 543 G N -0.449 108.355 108.800 0.007 0.000 2.241 543 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.244 543 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.244 543 G C 0.077 174.954 174.900 -0.039 0.000 0.998 543 G CA 0.610 45.707 45.100 -0.006 0.000 0.621 543 G HN 0.499 nan 8.290 nan 0.000 0.519 544 K N 1.353 121.730 120.400 -0.037 0.000 2.276 544 K HA 0.416 4.736 4.320 -0.000 0.000 0.283 544 K C 0.001 176.533 176.600 -0.112 0.000 1.044 544 K CA -0.411 55.840 56.287 -0.060 0.000 0.944 544 K CB 0.252 32.735 32.500 -0.028 0.000 1.012 544 K HN 0.198 nan 8.250 nan 0.000 0.472 545 K N 4.680 124.963 120.400 -0.194 0.000 2.316 545 K HA 0.216 4.536 4.320 -0.000 0.000 0.289 545 K C -0.272 176.261 176.600 -0.111 0.000 1.070 545 K CA -0.447 55.638 56.287 -0.337 0.000 0.928 545 K CB 0.660 32.780 32.500 -0.633 0.000 1.039 545 K HN 0.401 nan 8.250 nan 0.000 0.480 546 I N 6.508 127.072 120.570 -0.009 0.000 2.312 546 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 546 I C -1.961 174.214 176.117 0.096 0.000 1.031 546 I CA -3.193 58.133 61.300 0.043 0.000 1.293 546 I CB 0.440 38.466 38.000 0.043 0.000 1.403 546 I HN 0.359 nan 8.210 nan 0.000 0.484 547 P HA 0.010 nan 4.420 nan 0.000 0.268 547 P C -0.356 176.971 177.300 0.044 0.000 1.208 547 P CA -0.203 62.935 63.100 0.062 0.000 0.777 547 P CB 0.498 32.215 31.700 0.029 0.000 0.875 548 c N 1.938 120.561 118.600 0.039 0.000 2.593 548 c HA 0.465 5.034 4.570 -0.000 0.000 0.409 548 c C 1.425 175.528 174.090 0.022 0.000 1.304 548 c CA -0.219 56.120 56.329 0.017 0.000 2.007 548 c CB -0.260 42.270 42.510 0.034 0.000 2.614 548 c HN 0.623 nan 8.230 nan 0.000 0.585 549 A N 3.281 126.113 122.820 0.021 0.000 2.386 549 A HA 0.320 4.640 4.320 -0.000 0.000 0.246 549 A C 1.471 179.073 177.584 0.029 0.000 1.089 549 A CA 0.054 52.111 52.037 0.032 0.000 0.790 549 A CB 0.069 19.099 19.000 0.050 0.000 1.042 549 A HN 0.943 nan 8.150 nan 0.000 0.497 550 S N 0.318 116.033 115.700 0.026 0.000 2.387 550 S HA -0.173 4.297 4.470 -0.000 0.000 0.230 550 S C 1.803 176.414 174.600 0.018 0.000 1.035 550 S CA 1.768 59.981 58.200 0.021 0.000 1.014 550 S CB -0.299 62.910 63.200 0.015 0.000 0.836 550 S HN 0.867 nan 8.310 nan 0.000 0.466 551 E N 0.843 121.056 120.200 0.021 0.000 2.358 551 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 551 E C 0.093 176.703 176.600 0.017 0.000 1.010 551 E CA 0.858 57.268 56.400 0.017 0.000 0.856 551 E CB -0.168 29.547 29.700 0.025 0.000 0.795 551 E HN 0.439 nan 8.360 nan 0.000 0.504 552 D N 1.345 121.759 120.400 0.023 0.000 2.395 552 D HA 0.019 4.659 4.640 -0.000 0.000 0.213 552 D C 1.927 178.233 176.300 0.010 0.000 1.110 552 D CA 0.393 54.399 54.000 0.010 0.000 0.835 552 D CB 0.908 41.699 40.800 -0.015 0.000 0.965 552 D HN 0.174 nan 8.370 nan 0.000 0.505 553 V N -0.633 119.299 119.914 0.029 0.000 2.568 553 V HA -0.163 3.957 4.120 -0.000 0.000 0.253 553 V C 1.672 177.864 176.094 0.163 0.000 1.072 553 V CA 1.180 63.541 62.300 0.102 0.000 1.084 553 V CB -0.633 31.265 31.823 0.125 0.000 0.676 553 V HN -0.000 nan 8.190 nan 0.000 0.469 554 K N -0.612 119.761 120.400 -0.045 0.000 2.487 554 K HA 0.179 4.498 4.320 -0.000 0.000 0.192 554 K C 1.077 177.667 176.600 -0.017 0.000 1.027 554 K CA 0.822 56.967 56.287 -0.236 0.000 1.054 554 K CB -0.054 32.186 32.500 -0.433 0.000 0.824 554 K HN 0.589 nan 8.250 nan 0.000 0.510 555 c N 0.144 118.764 118.600 0.033 0.000 3.000 555 c HA 0.235 4.805 4.570 -0.000 0.000 0.286 555 c C 1.462 175.561 174.090 0.015 0.000 1.343 555 c CA -0.863 55.476 56.329 0.017 0.000 1.742 555 c CB -0.420 42.082 42.510 -0.014 0.000 2.200 555 c HN 0.500 nan 8.230 nan 0.000 0.621 556 G N 0.534 109.368 108.800 0.058 0.000 3.227 556 G HA2 0.386 4.346 3.960 -0.000 0.000 0.171 556 G HA3 0.386 4.346 3.960 -0.000 0.000 0.171 556 G C -0.131 174.713 174.900 -0.093 0.000 1.463 556 G CA -0.344 44.733 45.100 -0.039 0.000 1.016 556 G HN 0.321 nan 8.290 nan 0.000 0.594 557 R N -0.397 119.991 120.500 -0.188 0.000 2.570 557 R HA 0.261 4.601 4.340 -0.000 0.000 0.277 557 R C -0.182 175.879 176.300 -0.397 0.000 1.039 557 R CA -0.348 55.562 56.100 -0.316 0.000 1.065 557 R CB 0.161 30.249 30.300 -0.354 0.000 0.964 557 R HN 0.286 nan 8.270 nan 0.000 0.428 558 L N 5.302 126.309 121.223 -0.360 0.000 2.380 558 L HA 0.306 4.646 4.340 -0.000 0.000 0.273 558 L C -1.356 175.088 176.870 -0.710 0.000 1.138 558 L CA 0.262 54.940 54.840 -0.270 0.000 0.832 558 L CB 0.372 42.406 42.059 -0.043 0.000 1.124 558 L HN 0.610 nan 8.230 nan 0.000 0.454 559 Y N 3.262 123.319 120.300 -0.405 0.000 2.446 559 Y HA 0.615 5.165 4.550 -0.000 0.000 0.345 559 Y C -0.064 175.767 175.900 -0.115 0.000 0.984 559 Y CA -0.591 57.281 58.100 -0.379 0.000 1.058 559 Y CB 1.793 39.820 38.460 -0.722 0.000 1.220 559 Y HN 0.559 nan 8.280 nan 0.000 0.455 560 c N 2.021 120.675 118.600 0.089 0.000 2.626 560 c HA 0.417 4.987 4.570 -0.000 0.000 0.310 560 c C -0.354 173.762 174.090 0.043 0.000 1.191 560 c CA -1.631 54.770 56.329 0.121 0.000 1.517 560 c CB 1.641 44.260 42.510 0.181 0.000 2.102 560 c HN 0.786 nan 8.230 nan 0.000 0.479 561 K N 2.011 122.476 120.400 0.109 0.000 2.292 561 K HA 0.221 4.541 4.320 -0.000 0.000 0.290 561 K C -0.788 175.843 176.600 0.052 0.000 1.083 561 K CA 0.233 56.568 56.287 0.080 0.000 0.918 561 K CB 0.201 32.781 32.500 0.135 0.000 1.089 561 K HN 0.747 nan 8.250 nan 0.000 0.473 562 D N 3.492 123.872 120.400 -0.033 0.000 2.349 562 D HA 0.129 4.769 4.640 -0.000 0.000 0.232 562 D C -0.541 175.745 176.300 -0.023 0.000 1.071 562 D CA -0.384 53.577 54.000 -0.065 0.000 0.832 562 D CB 1.260 41.945 40.800 -0.193 0.000 1.086 562 D HN 0.466 nan 8.370 nan 0.000 0.504 563 D N 1.984 122.393 120.400 0.015 0.000 2.463 563 D HA 0.040 4.680 4.640 -0.000 0.000 0.224 563 D C -0.056 176.251 176.300 0.010 0.000 1.174 563 D CA -0.151 53.864 54.000 0.024 0.000 0.829 563 D CB 0.284 41.121 40.800 0.062 0.000 0.993 563 D HN 0.208 nan 8.370 nan 0.000 0.497 564 S N 2.575 118.269 115.700 -0.010 0.000 2.784 564 S HA -0.025 4.444 4.470 -0.000 0.000 0.322 564 S C -2.298 172.297 174.600 -0.007 0.000 1.234 564 S CA -0.537 57.656 58.200 -0.012 0.000 1.064 564 S CB 0.364 63.549 63.200 -0.026 0.000 0.787 564 S HN 0.098 nan 8.310 nan 0.000 0.506 565 P HA 0.053 nan 4.420 nan 0.000 0.255 565 P C 0.986 178.283 177.300 -0.004 0.000 1.173 565 P CA 1.220 64.320 63.100 0.000 0.000 0.780 565 P CB -0.191 31.510 31.700 0.002 0.000 0.758 566 G N 3.366 112.163 108.800 -0.005 0.000 2.205 566 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.261 566 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.261 566 G C 0.322 175.215 174.900 -0.012 0.000 0.980 566 G CA -0.110 44.986 45.100 -0.007 0.000 0.632 566 G HN 0.588 nan 8.290 nan 0.000 0.533 567 Q N 0.409 120.199 119.800 -0.017 0.000 2.333 567 Q HA 0.210 4.550 4.340 -0.000 0.000 0.365 567 Q C -0.079 175.899 176.000 -0.037 0.000 0.882 567 Q CA -0.425 55.362 55.803 -0.027 0.000 1.124 567 Q CB 0.302 29.023 28.738 -0.028 0.000 1.345 567 Q HN 0.579 nan 8.270 nan 0.000 0.409 568 N N 2.055 120.737 118.700 -0.029 0.000 2.454 568 N HA 0.059 4.798 4.740 -0.000 0.000 0.260 568 N C -0.585 174.898 175.510 -0.045 0.000 1.218 568 N CA 0.401 53.433 53.050 -0.030 0.000 0.904 568 N CB 0.424 38.902 38.487 -0.016 0.000 1.065 568 N HN 0.160 nan 8.380 nan 0.000 0.462 569 N N 2.681 121.345 118.700 -0.060 0.000 2.571 569 N HA 0.191 4.931 4.740 -0.000 0.000 0.286 569 N C -2.253 173.217 175.510 -0.066 0.000 1.138 569 N CA -1.822 51.184 53.050 -0.074 0.000 0.859 569 N CB 1.710 40.129 38.487 -0.115 0.000 1.414 569 N HN 0.233 nan 8.380 nan 0.000 0.529 570 P HA 0.081 nan 4.420 nan 0.000 0.223 570 P C -0.025 177.260 177.300 -0.025 0.000 1.151 570 P CA 0.618 63.706 63.100 -0.020 0.000 0.787 570 P CB 0.287 31.978 31.700 -0.015 0.000 0.788 571 c N 0.642 119.212 118.600 -0.050 0.000 3.163 571 c HA 0.381 4.951 4.570 -0.000 0.000 0.228 571 c C 0.560 174.652 174.090 0.003 0.000 1.593 571 c CA -1.003 55.305 56.329 -0.034 0.000 1.489 571 c CB -1.492 40.942 42.510 -0.127 0.000 2.294 571 c HN 0.054 nan 8.230 nan 0.000 0.508 572 K N 2.587 122.930 120.400 -0.095 0.000 2.368 572 K HA 0.503 4.823 4.320 -0.000 0.000 0.282 572 K C 0.029 176.523 176.600 -0.176 0.000 1.035 572 K CA 0.527 56.665 56.287 -0.248 0.000 0.973 572 K CB 0.350 32.518 32.500 -0.554 0.000 0.957 572 K HN 0.559 nan 8.250 nan 0.000 0.474 573 M N 2.889 122.417 119.600 -0.119 0.000 2.690 573 M HA 0.530 5.010 4.480 -0.000 0.000 0.302 573 M C -1.258 175.207 176.300 0.275 0.000 1.234 573 M CA -0.819 54.475 55.300 -0.010 0.000 0.853 573 M CB 1.241 33.647 32.600 -0.323 0.000 1.748 573 M HN 0.377 nan 8.290 nan 0.000 0.469 574 F N 1.933 122.008 119.950 0.208 0.000 2.411 574 F HA 0.696 5.223 4.527 -0.000 0.000 0.352 574 F C -1.887 173.982 175.800 0.114 0.000 1.123 574 F CA -0.372 57.721 58.000 0.155 0.000 1.044 574 F CB 0.908 39.901 39.000 -0.010 0.000 1.135 574 F HN 0.646 nan 8.300 nan 0.000 0.461 575 Y N 4.902 124.864 120.300 -0.563 0.000 2.406 575 Y HA 0.564 5.114 4.550 -0.000 0.000 0.340 575 Y C -1.266 174.313 175.900 -0.536 0.000 0.975 575 Y CA -0.572 57.335 58.100 -0.321 0.000 1.056 575 Y CB 1.748 40.205 38.460 -0.004 0.000 1.210 575 Y HN 0.562 nan 8.280 nan 0.000 0.448 576 S N 4.042 119.129 115.700 -1.022 0.000 2.572 576 S HA 0.205 4.675 4.470 -0.000 0.000 0.274 576 S C -0.142 174.069 174.600 -0.647 0.000 1.150 576 S CA -0.418 57.414 58.200 -0.614 0.000 0.944 576 S CB 0.441 63.522 63.200 -0.199 0.000 1.071 576 S HN 0.940 nan 8.310 nan 0.000 0.479 577 N N 2.686 121.181 118.700 -0.342 0.000 2.571 577 N HA -0.084 4.656 4.740 -0.000 0.000 0.189 577 N C 0.914 176.417 175.510 -0.013 0.000 1.154 577 N CA 0.619 53.607 53.050 -0.104 0.000 0.907 577 N CB -0.075 38.482 38.487 0.117 0.000 0.977 577 N HN 0.629 nan 8.380 nan 0.000 0.449 578 D N 0.480 120.877 120.400 -0.004 0.000 2.178 578 D HA -0.161 4.478 4.640 -0.000 0.000 0.202 578 D C -0.486 175.880 176.300 0.110 0.000 0.974 578 D CA 1.011 55.056 54.000 0.075 0.000 0.841 578 D CB 0.135 40.998 40.800 0.104 0.000 0.953 578 D HN 0.274 nan 8.370 nan 0.000 0.478 579 D N -0.888 119.561 120.400 0.080 0.000 2.362 579 D HA 0.048 4.688 4.640 -0.000 0.000 0.232 579 D C -0.123 176.232 176.300 0.091 0.000 1.329 579 D CA -0.229 53.847 54.000 0.126 0.000 0.944 579 D CB 0.420 41.329 40.800 0.182 0.000 1.471 579 D HN 0.026 nan 8.370 nan 0.000 0.533 580 E N 0.523 120.782 120.200 0.098 0.000 2.338 580 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 580 E C 0.809 177.555 176.600 0.243 0.000 1.007 580 E CA 0.551 57.026 56.400 0.125 0.000 0.849 580 E CB 0.203 30.071 29.700 0.280 0.000 0.774 580 E HN 0.511 nan 8.360 nan 0.000 0.506 581 H N 1.137 120.295 119.070 0.146 0.000 2.502 581 H HA 0.084 4.639 4.556 -0.001 0.000 0.283 581 H C 0.550 175.923 175.328 0.075 0.000 1.015 581 H CA 0.652 56.773 56.048 0.122 0.000 1.298 581 H CB 0.254 30.077 29.762 0.102 0.000 1.411 581 H HN -0.189 nan 8.280 nan 0.000 0.556 582 K N -0.096 120.358 120.400 0.090 0.000 2.416 582 K HA 0.123 4.443 4.320 -0.000 0.000 0.283 582 K C 0.646 177.271 176.600 0.043 0.000 1.037 582 K CA 0.835 57.117 56.287 -0.009 0.000 0.995 582 K CB -0.010 32.470 32.500 -0.034 0.000 0.938 582 K HN 0.590 nan 8.250 nan 0.000 0.475 583 G N 3.418 112.159 108.800 -0.099 0.000 2.213 583 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.236 583 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.236 583 G C 0.077 174.895 174.900 -0.137 0.000 0.991 583 G CA -0.158 44.915 45.100 -0.046 0.000 0.629 583 G HN 0.478 nan 8.290 nan 0.000 0.517 584 M N 1.421 120.873 119.600 -0.246 0.000 2.233 584 M HA 0.383 4.863 4.480 -0.000 0.000 0.350 584 M C 1.145 177.302 176.300 -0.237 0.000 1.176 584 M CA -0.409 54.701 55.300 -0.316 0.000 1.150 584 M CB 1.024 33.298 32.600 -0.543 0.000 1.530 584 M HN -0.032 nan 8.290 nan 0.000 0.459 585 V N 4.736 124.575 119.914 -0.126 0.000 2.617 585 V HA -0.072 4.048 4.120 -0.000 0.000 0.304 585 V C 0.810 176.868 176.094 -0.061 0.000 1.040 585 V CA -0.020 62.253 62.300 -0.044 0.000 1.149 585 V CB -0.263 31.580 31.823 0.033 0.000 0.914 585 V HN 0.629 nan 8.190 nan 0.000 0.487 586 L N 7.513 128.711 121.223 -0.041 0.000 2.461 586 L HA 0.229 4.568 4.340 -0.000 0.000 0.272 586 L C -2.000 174.822 176.870 -0.080 0.000 1.197 586 L CA -1.511 53.314 54.840 -0.026 0.000 0.836 586 L CB 0.191 42.246 42.059 -0.006 0.000 1.105 586 L HN 0.451 nan 8.230 nan 0.000 0.477 587 P HA 0.028 nan 4.420 nan 0.000 0.265 587 P C 0.673 177.531 177.300 -0.736 0.000 1.193 587 P CA 0.692 63.576 63.100 -0.359 0.000 0.765 587 P CB 0.690 32.182 31.700 -0.346 0.000 0.823 588 G N 1.552 110.026 108.800 -0.543 0.000 2.176 588 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 588 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 588 G C 0.256 175.138 174.900 -0.029 0.000 0.979 588 G CA 0.069 44.983 45.100 -0.310 0.000 0.641 588 G HN 0.591 nan 8.290 nan 0.000 0.530 589 T N 1.390 115.912 114.554 -0.052 0.000 2.834 589 T HA 0.352 4.702 4.350 -0.000 0.000 0.298 589 T C 0.641 175.381 174.700 0.067 0.000 0.966 589 T CA 0.393 62.506 62.100 0.021 0.000 1.141 589 T CB 1.340 70.212 68.868 0.006 0.000 0.905 589 T HN 0.502 nan 8.240 nan 0.000 0.535 590 K N 2.339 122.804 120.400 0.108 0.000 2.453 590 K HA 0.029 4.349 4.320 -0.000 0.000 0.280 590 K C 0.880 177.514 176.600 0.055 0.000 1.045 590 K CA -0.317 56.055 56.287 0.141 0.000 1.059 590 K CB -0.144 32.385 32.500 0.049 0.000 0.901 590 K HN 0.879 nan 8.250 nan 0.000 0.475 591 c N 2.269 120.896 118.600 0.045 0.000 3.230 591 c HA 0.659 5.228 4.570 -0.000 0.000 0.300 591 c C 0.599 174.667 174.090 -0.036 0.000 1.292 591 c CA -0.160 56.153 56.329 -0.028 0.000 1.707 591 c CB -0.913 41.573 42.510 -0.040 0.000 2.181 591 c HN 0.741 nan 8.230 nan 0.000 0.655 592 A N 0.427 123.256 122.820 0.014 0.000 2.564 592 A HA 0.554 4.874 4.320 -0.000 0.000 0.291 592 A C -1.872 175.747 177.584 0.059 0.000 1.102 592 A CA -0.276 51.765 52.037 0.006 0.000 0.660 592 A CB -0.121 18.874 19.000 -0.008 0.000 1.283 592 A HN 0.148 nan 8.150 nan 0.000 0.430 593 D N 0.210 120.630 120.400 0.034 0.000 2.472 593 D HA 0.407 5.046 4.640 -0.000 0.000 0.248 593 D C 1.339 177.696 176.300 0.095 0.000 1.174 593 D CA 2.328 56.369 54.000 0.068 0.000 0.883 593 D CB 0.131 40.941 40.800 0.018 0.000 1.149 593 D HN 1.893 nan 8.370 nan 0.000 0.488 594 G N 3.304 112.219 108.800 0.193 0.000 2.143 594 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 594 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 594 G C -0.016 174.826 174.900 -0.097 0.000 0.991 594 G CA 0.430 45.537 45.100 0.011 0.000 0.689 594 G HN 0.593 nan 8.290 nan 0.000 0.522 595 K N -0.548 119.862 120.400 0.017 0.000 2.464 595 K HA 0.699 5.019 4.320 -0.000 0.000 0.253 595 K C -0.199 176.434 176.600 0.055 0.000 0.933 595 K CA -0.595 55.680 56.287 -0.020 0.000 0.801 595 K CB 3.256 35.752 32.500 -0.006 0.000 1.271 595 K HN 0.656 nan 8.250 nan 0.000 0.430 596 V N -2.120 117.789 119.914 -0.008 0.000 3.001 596 V HA 0.530 4.650 4.120 -0.000 0.000 0.314 596 V C -0.220 175.861 176.094 -0.021 0.000 1.099 596 V CA -1.042 61.279 62.300 0.035 0.000 0.989 596 V CB 1.621 33.486 31.823 0.070 0.000 1.040 596 V HN 0.894 nan 8.190 nan 0.000 0.434 597 c N 2.457 121.045 118.600 -0.021 0.000 2.576 597 c HA 0.684 5.254 4.570 -0.000 0.000 0.401 597 c C 0.755 174.804 174.090 -0.069 0.000 1.314 597 c CA 0.364 56.671 56.329 -0.036 0.000 1.855 597 c CB -0.229 42.260 42.510 -0.035 0.000 2.537 597 c HN 1.046 nan 8.230 nan 0.000 0.578 598 S N 2.960 118.644 115.700 -0.027 0.000 2.776 598 S HA 0.374 4.843 4.470 -0.000 0.000 0.284 598 S C -0.114 174.527 174.600 0.068 0.000 1.160 598 S CA -0.375 57.814 58.200 -0.018 0.000 1.051 598 S CB 0.047 63.206 63.200 -0.068 0.000 1.037 598 S HN 0.926 nan 8.310 nan 0.000 0.485 599 N N 3.521 122.258 118.700 0.062 0.000 2.727 599 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 599 N C 0.705 176.248 175.510 0.054 0.000 1.048 599 N CA 2.132 55.239 53.050 0.094 0.000 0.714 599 N CB -1.359 37.208 38.487 0.134 0.000 0.959 599 N HN 1.761 nan 8.380 nan 0.000 0.544 600 G N -1.290 107.510 108.800 -0.000 0.000 2.153 600 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.252 600 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.252 600 G C -0.185 174.569 174.900 -0.243 0.000 0.994 600 G CA 0.713 45.757 45.100 -0.094 0.000 0.698 600 G HN 0.850 nan 8.290 nan 0.000 0.521 601 H N -1.400 117.671 119.070 0.000 0.000 2.495 601 H HA 0.541 5.096 4.556 -0.000 0.000 0.348 601 H C 0.194 175.503 175.328 -0.031 0.000 1.113 601 H CA -0.274 55.767 56.048 -0.012 0.000 1.195 601 H CB 1.658 31.408 29.762 -0.020 0.000 1.521 601 H HN 0.299 nan 8.280 nan 0.000 0.509 602 c N 5.845 124.497 118.600 0.087 0.000 2.383 602 c HA 0.473 5.043 4.570 -0.000 0.000 0.350 602 c C 0.211 174.311 174.090 0.016 0.000 1.173 602 c CA -0.370 55.976 56.329 0.028 0.000 1.645 602 c CB -2.343 40.169 42.510 0.004 0.000 2.221 602 c HN 0.597 nan 8.230 nan 0.000 0.528 603 V N 3.495 123.396 119.914 -0.022 0.000 3.019 603 V HA 0.582 4.702 4.120 -0.000 0.000 0.317 603 V C -0.112 175.924 176.094 -0.097 0.000 1.094 603 V CA -0.722 61.540 62.300 -0.064 0.000 1.000 603 V CB 1.529 33.294 31.823 -0.096 0.000 1.060 603 V HN 0.693 nan 8.190 nan 0.000 0.443 604 D N 1.418 121.756 120.400 -0.104 0.000 2.450 604 D HA 0.046 4.686 4.640 -0.000 0.000 0.247 604 D C 0.805 177.000 176.300 -0.175 0.000 1.162 604 D CA 0.802 54.730 54.000 -0.120 0.000 0.879 604 D CB 1.601 42.344 40.800 -0.095 0.000 1.163 604 D HN 0.546 nan 8.370 nan 0.000 0.472 605 V N 3.759 123.540 119.914 -0.222 0.000 2.490 605 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 605 V C 1.897 177.887 176.094 -0.173 0.000 1.061 605 V CA 2.453 64.584 62.300 -0.281 0.000 1.064 605 V CB -0.434 31.039 31.823 -0.583 0.000 0.670 605 V HN 0.789 nan 8.190 nan 0.000 0.461 606 T N -0.104 114.368 114.554 -0.138 0.000 2.788 606 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 606 T C 1.605 176.273 174.700 -0.053 0.000 1.044 606 T CA 2.051 64.109 62.100 -0.071 0.000 1.139 606 T CB -0.425 68.406 68.868 -0.061 0.000 0.867 606 T HN 0.774 nan 8.240 nan 0.000 0.454 607 T N -0.971 113.528 114.554 -0.090 0.000 3.054 607 T HA 0.579 4.929 4.350 -0.000 0.000 0.255 607 T C 2.011 176.629 174.700 -0.137 0.000 1.035 607 T CA 0.365 62.415 62.100 -0.084 0.000 0.941 607 T CB 0.011 68.834 68.868 -0.075 0.000 1.026 607 T HN 0.259 nan 8.240 nan 0.000 0.533 608 A N 0.447 123.115 122.820 -0.254 0.000 1.969 608 A HA 0.270 4.590 4.320 -0.000 0.000 0.218 608 A C 0.522 177.789 177.584 -0.529 0.000 1.169 608 A CA 0.536 52.280 52.037 -0.489 0.000 0.635 608 A CB -0.450 18.066 19.000 -0.808 0.000 0.810 608 A HN 0.660 nan 8.150 nan 0.000 0.445 609 Y N 0.000 120.307 120.300 0.011 0.000 2.660 609 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 609 Y CA 0.000 58.119 58.100 0.031 0.000 1.940 609 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 609 Y HN 0.000 nan 8.280 nan 0.000 0.758