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 3bji_1_A DATA FIRST_RESID 189 DATA SEQUENCE MTEYDKRCCC LREIQQTEEK YTDTLGSIQQ HFLKPLQRFL KPQDIEIIFI DATA SEQUENCE NIEDLLRVHT HFLKEMKEAL GTPGAANLYQ VFIKYKERFL VYGRYCSQVE DATA SEQUENCE SASKHLDRVA AAREDVQMKL EECSQRANNG RFTLRDLLMV PMQRVLKYHL DATA SEQUENCE LLQELVKHTQ EAMEKENLRL ALDAMRDLAQ CVNEVKRDNE TLRQITNFQL DATA SEQUENCE SIENLDQSLA HYGRPKIDGE LKITSVERRS KMDRYAFLLD KALLICKRRG DATA SEQUENCE DSYDLKDFVN LHSFQVRDDX XXXXDNKKWS HMFLLIEDQG AQGYELFFKT DATA SEQUENCE RELKKKWMEQ FEMAISNIYP ENATANGHDF QMFSFEETTS CKACQMLLRG DATA SEQUENCE TFYQGYRCHR CRASAHKECL GRVPPCG 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 189 M HA 0.000 nan 4.480 nan 0.000 0.227 189 M C 0.000 176.287 176.300 -0.022 0.000 1.140 189 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 189 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 190 T N 1.258 115.814 114.554 0.003 0.000 2.726 190 T HA 0.170 4.519 4.350 -0.001 0.000 0.294 190 T C 1.171 175.862 174.700 -0.016 0.000 1.013 190 T CA -0.680 61.434 62.100 0.023 0.000 0.996 190 T CB 0.660 69.583 68.868 0.093 0.000 1.016 190 T HN 0.545 nan 8.240 nan 0.000 0.529 191 E N -0.109 120.101 120.200 0.017 0.000 2.106 191 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 191 E C 1.781 178.402 176.600 0.035 0.000 0.984 191 E CA 1.132 57.535 56.400 0.006 0.000 0.806 191 E CB -0.411 29.341 29.700 0.087 0.000 0.750 191 E HN 0.726 nan 8.360 nan 0.000 0.458 192 Y N 2.276 122.567 120.300 -0.016 0.000 2.224 192 Y HA -0.184 4.365 4.550 -0.001 0.000 0.289 192 Y C 1.761 177.648 175.900 -0.022 0.000 1.146 192 Y CA 1.614 59.710 58.100 -0.006 0.000 1.182 192 Y CB 0.097 38.556 38.460 -0.002 0.000 0.983 192 Y HN -0.047 nan 8.280 nan 0.000 0.524 193 D N -0.014 120.383 120.400 -0.005 0.000 2.097 193 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 193 D C 1.977 178.180 176.300 -0.162 0.000 0.984 193 D CA 1.342 55.293 54.000 -0.081 0.000 0.826 193 D CB -0.115 40.677 40.800 -0.014 0.000 0.973 193 D HN 0.373 nan 8.370 nan 0.000 0.460 194 K N 0.593 120.876 120.400 -0.195 0.000 2.063 194 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 194 K C 2.180 178.655 176.600 -0.208 0.000 1.048 194 K CA 0.826 56.931 56.287 -0.304 0.000 0.928 194 K CB -0.051 32.046 32.500 -0.672 0.000 0.713 194 K HN -0.021 nan 8.250 nan 0.000 0.442 195 R N 0.180 120.580 120.500 -0.166 0.000 2.152 195 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 195 R C 1.614 177.819 176.300 -0.158 0.000 1.117 195 R CA 1.559 57.605 56.100 -0.091 0.000 0.981 195 R CB -0.177 30.050 30.300 -0.121 0.000 0.870 195 R HN 0.203 nan 8.270 nan 0.000 0.451 196 C N -1.315 117.834 119.300 -0.252 0.000 2.791 196 C HA 0.212 4.671 4.460 -0.001 0.000 0.288 196 C C 2.547 177.464 174.990 -0.121 0.000 1.271 196 C CA -0.463 58.419 59.018 -0.227 0.000 1.726 196 C CB -0.582 26.974 27.740 -0.307 0.000 2.145 196 C HN 0.697 nan 8.230 nan 0.000 0.572 197 C N -0.761 118.476 119.300 -0.105 0.000 2.419 197 C HA -0.124 4.336 4.460 -0.001 0.000 0.281 197 C C 2.678 177.649 174.990 -0.030 0.000 1.336 197 C CA 1.266 60.248 59.018 -0.060 0.000 1.770 197 C CB -1.425 26.275 27.740 -0.066 0.000 1.929 197 C HN 0.806 nan 8.230 nan 0.000 0.509 198 C N -0.306 118.984 119.300 -0.015 0.000 2.799 198 C HA 0.280 4.740 4.460 -0.001 0.000 0.267 198 C C 2.328 177.328 174.990 0.017 0.000 1.257 198 C CA 0.044 59.069 59.018 0.012 0.000 1.702 198 C CB -1.633 26.130 27.740 0.039 0.000 1.934 198 C HN 0.612 nan 8.230 nan 0.000 0.594 199 L N 0.241 121.464 121.223 0.001 0.000 2.141 199 L HA -0.068 4.271 4.340 -0.001 0.000 0.209 199 L C 2.948 179.828 176.870 0.017 0.000 1.094 199 L CA 1.185 56.033 54.840 0.015 0.000 0.763 199 L CB -0.655 41.400 42.059 -0.007 0.000 0.908 199 L HN 0.309 nan 8.230 nan 0.000 0.437 200 R N 0.119 120.618 120.500 -0.000 0.000 2.080 200 R HA -0.236 4.103 4.340 -0.001 0.000 0.236 200 R C 2.224 178.534 176.300 0.016 0.000 1.137 200 R CA 1.950 58.052 56.100 0.003 0.000 0.943 200 R CB -0.256 30.040 30.300 -0.008 0.000 0.846 200 R HN 0.389 nan 8.270 nan 0.000 0.431 201 E N 0.407 120.617 120.200 0.016 0.000 2.070 201 E HA -0.225 4.124 4.350 -0.001 0.000 0.197 201 E C 2.006 178.632 176.600 0.043 0.000 1.004 201 E CA 1.512 57.925 56.400 0.021 0.000 0.805 201 E CB -0.112 29.597 29.700 0.014 0.000 0.744 201 E HN 0.302 nan 8.360 nan 0.000 0.451 202 I N 0.730 121.341 120.570 0.068 0.000 2.208 202 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 202 I C 2.799 178.982 176.117 0.110 0.000 1.097 202 I CA 1.243 62.620 61.300 0.127 0.000 1.363 202 I CB -0.245 37.868 38.000 0.187 0.000 1.051 202 I HN 0.237 nan 8.210 nan 0.000 0.413 203 Q N 0.097 119.936 119.800 0.064 0.000 2.083 203 Q HA -0.221 4.119 4.340 -0.001 0.000 0.198 203 Q C 2.249 178.276 176.000 0.044 0.000 0.969 203 Q CA 1.481 57.307 55.803 0.038 0.000 0.838 203 Q CB 0.118 28.863 28.738 0.013 0.000 0.900 203 Q HN 0.555 nan 8.270 nan 0.000 0.436 204 Q N -0.821 119.002 119.800 0.039 0.000 2.096 204 Q HA -0.098 4.242 4.340 -0.001 0.000 0.197 204 Q C 2.088 178.115 176.000 0.044 0.000 0.964 204 Q CA 1.822 57.646 55.803 0.035 0.000 0.838 204 Q CB 0.157 28.909 28.738 0.024 0.000 0.906 204 Q HN 0.503 nan 8.270 nan 0.000 0.444 205 T N -1.405 113.175 114.554 0.044 0.000 2.788 205 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 205 T C 1.678 176.430 174.700 0.087 0.000 1.044 205 T CA 1.399 63.522 62.100 0.039 0.000 1.139 205 T CB -0.154 68.716 68.868 0.002 0.000 0.867 205 T HN 0.092 nan 8.240 nan 0.000 0.454 206 E N 1.486 121.762 120.200 0.127 0.000 2.072 206 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 206 E C 2.226 178.935 176.600 0.183 0.000 0.985 206 E CA 1.380 57.911 56.400 0.217 0.000 0.801 206 E CB -0.431 29.411 29.700 0.237 0.000 0.750 206 E HN 0.709 nan 8.360 nan 0.000 0.452 207 E N 0.196 120.460 120.200 0.106 0.000 2.049 207 E HA -0.262 4.087 4.350 -0.001 0.000 0.198 207 E C 1.982 178.620 176.600 0.062 0.000 1.007 207 E CA 1.821 58.263 56.400 0.069 0.000 0.809 207 E CB -0.141 29.584 29.700 0.042 0.000 0.749 207 E HN 0.108 nan 8.360 nan 0.000 0.450 208 K N -0.529 119.909 120.400 0.064 0.000 2.063 208 K HA -0.242 4.077 4.320 -0.001 0.000 0.208 208 K C 2.150 178.780 176.600 0.050 0.000 1.048 208 K CA 1.457 57.772 56.287 0.046 0.000 0.928 208 K CB -0.287 32.237 32.500 0.041 0.000 0.713 208 K HN 0.149 nan 8.250 nan 0.000 0.442 209 Y N 1.579 121.851 120.300 -0.046 0.000 2.097 209 Y HA -0.230 4.319 4.550 -0.001 0.000 0.282 209 Y C 2.141 177.986 175.900 -0.092 0.000 1.152 209 Y CA 2.313 60.357 58.100 -0.094 0.000 1.136 209 Y CB -0.715 37.672 38.460 -0.121 0.000 0.975 209 Y HN 0.083 nan 8.280 nan 0.000 0.498 210 T N -0.143 114.333 114.554 -0.130 0.000 2.833 210 T HA -0.201 4.149 4.350 -0.001 0.000 0.269 210 T C 1.434 176.035 174.700 -0.164 0.000 1.054 210 T CA 1.534 63.528 62.100 -0.177 0.000 1.135 210 T CB -0.498 68.378 68.868 0.013 0.000 0.869 210 T HN 0.408 nan 8.240 nan 0.000 0.466 211 D N 1.053 121.395 120.400 -0.097 0.000 2.087 211 D HA -0.124 4.516 4.640 -0.001 0.000 0.192 211 D C 2.207 178.437 176.300 -0.117 0.000 0.993 211 D CA 1.711 55.666 54.000 -0.075 0.000 0.828 211 D CB -0.426 40.359 40.800 -0.025 0.000 0.968 211 D HN 0.298 nan 8.370 nan 0.000 0.448 212 T N 0.460 114.926 114.554 -0.147 0.000 2.665 212 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 212 T C 1.835 176.406 174.700 -0.215 0.000 1.035 212 T CA 1.079 63.081 62.100 -0.163 0.000 1.151 212 T CB -0.363 68.392 68.868 -0.188 0.000 0.862 212 T HN 0.054 nan 8.240 nan 0.000 0.438 213 L N 1.352 122.364 121.223 -0.353 0.000 1.989 213 L HA 0.028 4.368 4.340 -0.001 0.000 0.211 213 L C 2.963 179.720 176.870 -0.189 0.000 1.071 213 L CA 1.966 56.615 54.840 -0.318 0.000 0.749 213 L CB -1.739 40.052 42.059 -0.447 0.000 0.890 213 L HN 0.401 nan 8.230 nan 0.000 0.431 214 G N -1.741 106.957 108.800 -0.169 0.000 2.469 214 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.219 214 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.219 214 G C 1.889 176.681 174.900 -0.179 0.000 1.150 214 G CA 1.342 46.360 45.100 -0.136 0.000 0.763 214 G HN 0.457 nan 8.290 nan 0.000 0.561 215 S N 0.255 115.845 115.700 -0.183 0.000 2.370 215 S HA -0.085 4.385 4.470 -0.001 0.000 0.226 215 S C 2.433 177.011 174.600 -0.037 0.000 1.033 215 S CA 1.295 59.358 58.200 -0.229 0.000 1.011 215 S CB -0.301 62.866 63.200 -0.055 0.000 0.852 215 S HN 0.376 nan 8.310 nan 0.000 0.457 216 I N 1.260 121.835 120.570 0.008 0.000 2.286 216 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 216 I C 2.801 178.957 176.117 0.065 0.000 1.115 216 I CA 1.635 62.987 61.300 0.087 0.000 1.392 216 I CB -0.386 37.617 38.000 0.003 0.000 1.065 216 I HN 0.498 nan 8.210 nan 0.000 0.418 217 Q N 0.326 120.093 119.800 -0.055 0.000 2.167 217 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 217 Q C 2.078 178.027 176.000 -0.086 0.000 0.970 217 Q CA 1.262 56.997 55.803 -0.114 0.000 0.855 217 Q CB 0.227 28.901 28.738 -0.107 0.000 0.911 217 Q HN 0.522 nan 8.270 nan 0.000 0.438 218 Q N -1.262 118.488 119.800 -0.084 0.000 2.390 218 Q HA 0.019 4.358 4.340 -0.001 0.000 0.216 218 Q C 0.838 176.897 176.000 0.099 0.000 0.916 218 Q CA 0.668 56.436 55.803 -0.058 0.000 0.911 218 Q CB 0.452 29.081 28.738 -0.181 0.000 1.035 218 Q HN 0.666 nan 8.270 nan 0.000 0.541 219 H N -1.688 117.397 119.070 0.025 0.000 2.517 219 H HA 0.196 4.752 4.556 -0.001 0.000 0.282 219 H C 0.209 175.339 175.328 -0.329 0.000 1.023 219 H CA -0.218 55.753 56.048 -0.129 0.000 1.169 219 H CB 0.565 30.236 29.762 -0.151 0.000 1.454 219 H HN 0.067 nan 8.280 nan 0.000 0.556 220 F N -1.648 118.355 119.950 0.088 0.000 1.868 220 F HA 0.006 4.533 4.527 -0.001 0.000 0.245 220 F C 1.489 177.294 175.800 0.009 0.000 1.114 220 F CA -0.333 57.728 58.000 0.103 0.000 1.261 220 F CB -0.210 38.910 39.000 0.199 0.000 1.620 220 F HN -0.022 nan 8.300 nan 0.000 0.567 221 L N 1.087 122.273 121.223 -0.063 0.000 1.993 221 L HA -0.035 4.304 4.340 -0.001 0.000 0.206 221 L C 2.189 178.948 176.870 -0.186 0.000 1.074 221 L CA 2.229 56.729 54.840 -0.566 0.000 0.746 221 L CB -1.097 40.360 42.059 -1.004 0.000 0.896 221 L HN -0.074 nan 8.230 nan 0.000 0.435 222 K N 0.079 120.412 120.400 -0.112 0.000 2.032 222 K HA -0.086 4.233 4.320 -0.001 0.000 0.209 222 K C 0.067 176.688 176.600 0.035 0.000 1.048 222 K CA 1.596 57.864 56.287 -0.032 0.000 0.927 222 K CB -2.312 30.177 32.500 -0.018 0.000 0.712 222 K HN 0.580 nan 8.250 nan 0.000 0.441 223 P HA -0.103 nan 4.420 nan 0.000 0.214 223 P C 1.436 178.849 177.300 0.188 0.000 1.163 223 P CA 1.314 64.478 63.100 0.106 0.000 0.883 223 P CB -0.201 31.519 31.700 0.035 0.000 0.788 224 L N -0.427 120.866 121.223 0.117 0.000 2.642 224 L HA -0.122 4.217 4.340 -0.001 0.000 0.236 224 L C 2.572 179.584 176.870 0.236 0.000 1.169 224 L CA 0.802 55.736 54.840 0.157 0.000 0.851 224 L CB -0.961 41.198 42.059 0.166 0.000 0.968 224 L HN 0.038 nan 8.230 nan 0.000 0.453 225 Q N 0.074 119.975 119.800 0.169 0.000 2.308 225 Q HA -0.250 4.089 4.340 -0.001 0.000 0.209 225 Q C 2.325 178.416 176.000 0.151 0.000 0.985 225 Q CA 1.946 57.824 55.803 0.125 0.000 0.881 225 Q CB -0.097 28.678 28.738 0.061 0.000 0.917 225 Q HN 0.728 nan 8.270 nan 0.000 0.443 226 R N -1.165 119.472 120.500 0.228 0.000 2.725 226 R HA 0.181 4.521 4.340 -0.001 0.000 0.207 226 R C 1.281 177.593 176.300 0.020 0.000 0.924 226 R CA 0.156 56.334 56.100 0.130 0.000 1.098 226 R CB -0.310 30.114 30.300 0.206 0.000 1.602 226 R HN 0.187 nan 8.270 nan 0.000 0.615 227 F N 0.570 120.539 119.950 0.032 0.000 2.453 227 F HA 0.479 5.006 4.527 -0.001 0.000 0.284 227 F C 0.971 176.793 175.800 0.037 0.000 1.065 227 F CA -0.126 57.893 58.000 0.032 0.000 1.411 227 F CB 0.540 39.562 39.000 0.036 0.000 1.131 227 F HN -0.058 nan 8.300 nan 0.000 0.582 228 L N 1.083 122.465 121.223 0.265 0.000 2.375 228 L HA 0.359 4.698 4.340 -0.001 0.000 0.268 228 L C -0.450 176.497 176.870 0.128 0.000 1.058 228 L CA -1.220 53.724 54.840 0.173 0.000 0.803 228 L CB 1.267 43.429 42.059 0.173 0.000 1.212 228 L HN -0.076 nan 8.230 nan 0.000 0.451 229 K N 0.794 121.258 120.400 0.106 0.000 2.118 229 K HA 0.401 4.721 4.320 -0.001 0.000 0.264 229 K C -2.298 174.357 176.600 0.091 0.000 1.000 229 K CA -1.578 54.760 56.287 0.084 0.000 0.929 229 K CB 0.018 32.558 32.500 0.066 0.000 1.021 229 K HN 0.031 nan 8.250 nan 0.000 0.463 230 P HA -0.360 nan 4.420 nan 0.000 0.218 230 P C 1.314 178.657 177.300 0.073 0.000 1.165 230 P CA 1.741 64.881 63.100 0.067 0.000 0.922 230 P CB 0.075 31.802 31.700 0.044 0.000 0.794 231 Q N -0.677 119.159 119.800 0.060 0.000 2.118 231 Q HA -0.257 4.082 4.340 -0.001 0.000 0.211 231 Q C 1.595 177.641 176.000 0.076 0.000 0.998 231 Q CA 2.251 58.083 55.803 0.048 0.000 0.872 231 Q CB -0.583 28.178 28.738 0.038 0.000 0.925 231 Q HN 0.208 nan 8.270 nan 0.000 0.414 232 D N -0.585 119.896 120.400 0.134 0.000 2.317 232 D HA -0.041 4.599 4.640 -0.001 0.000 0.211 232 D C 1.631 178.059 176.300 0.214 0.000 0.966 232 D CA 0.614 54.751 54.000 0.228 0.000 0.876 232 D CB 0.184 41.118 40.800 0.223 0.000 0.927 232 D HN 0.370 nan 8.370 nan 0.000 0.519 233 I N 0.457 121.143 120.570 0.194 0.000 2.628 233 I HA -0.078 4.091 4.170 -0.001 0.000 0.255 233 I C 2.182 178.453 176.117 0.256 0.000 1.119 233 I CA 0.428 61.898 61.300 0.284 0.000 1.448 233 I CB -0.263 37.874 38.000 0.227 0.000 1.133 233 I HN -0.053 nan 8.210 nan 0.000 0.438 234 E N 1.252 121.539 120.200 0.145 0.000 2.114 234 E HA -0.244 4.105 4.350 -0.001 0.000 0.199 234 E C 2.250 178.887 176.600 0.061 0.000 1.008 234 E CA 1.485 57.940 56.400 0.092 0.000 0.810 234 E CB 0.013 29.739 29.700 0.044 0.000 0.739 234 E HN 0.454 nan 8.360 nan 0.000 0.456 235 I N 0.234 120.824 120.570 0.034 0.000 2.286 235 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 235 I C 2.261 178.351 176.117 -0.045 0.000 1.104 235 I CA 0.930 62.200 61.300 -0.051 0.000 1.397 235 I CB -0.149 37.745 38.000 -0.177 0.000 1.072 235 I HN 0.124 nan 8.210 nan 0.000 0.417 236 I N -0.526 120.039 120.570 -0.009 0.000 2.480 236 I HA -0.165 4.004 4.170 -0.001 0.000 0.251 236 I C 1.597 177.496 176.117 -0.363 0.000 1.124 236 I CA 1.211 62.385 61.300 -0.210 0.000 1.444 236 I CB 0.026 37.844 38.000 -0.304 0.000 1.098 236 I HN 0.034 nan 8.210 nan 0.000 0.428 237 F N 0.503 120.454 119.950 0.001 0.000 2.695 237 F HA 0.279 4.806 4.527 -0.001 0.000 0.303 237 F C 1.336 177.144 175.800 0.013 0.000 1.091 237 F CA -0.339 57.667 58.000 0.009 0.000 1.300 237 F CB -0.159 38.855 39.000 0.024 0.000 1.071 237 F HN -0.113 nan 8.300 nan 0.000 0.578 238 I N -0.168 120.454 120.570 0.086 0.000 4.908 238 I HA -0.520 3.650 4.170 -0.001 0.000 0.038 238 I C 0.769 176.945 176.117 0.098 0.000 0.635 238 I CA 1.756 63.076 61.300 0.033 0.000 0.206 238 I CB -0.984 36.955 38.000 -0.101 0.000 0.320 238 I HN 0.267 nan 8.210 nan 0.000 0.151 239 N N 1.677 120.457 118.700 0.133 0.000 2.538 239 N HA 0.313 5.052 4.740 -0.001 0.000 0.291 239 N C 0.395 175.952 175.510 0.079 0.000 1.323 239 N CA -0.100 53.003 53.050 0.088 0.000 0.934 239 N CB 0.528 39.041 38.487 0.043 0.000 1.255 239 N HN 0.728 nan 8.380 nan 0.000 0.509 240 I N 0.655 121.306 120.570 0.134 0.000 2.252 240 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 240 I C 2.058 178.171 176.117 -0.006 0.000 1.102 240 I CA 1.301 62.647 61.300 0.077 0.000 1.385 240 I CB 0.203 38.314 38.000 0.186 0.000 1.064 240 I HN 0.212 nan 8.210 nan 0.000 0.414 241 E N 0.096 120.296 120.200 -0.000 0.000 2.070 241 E HA -0.322 4.027 4.350 -0.001 0.000 0.197 241 E C 1.736 178.320 176.600 -0.028 0.000 1.004 241 E CA 1.763 58.146 56.400 -0.028 0.000 0.805 241 E CB -0.168 29.514 29.700 -0.030 0.000 0.744 241 E HN 0.468 nan 8.360 nan 0.000 0.451 242 D N 0.388 120.775 120.400 -0.022 0.000 2.144 242 D HA -0.131 4.508 4.640 -0.001 0.000 0.199 242 D C 1.946 178.226 176.300 -0.034 0.000 0.984 242 D CA 0.724 54.706 54.000 -0.029 0.000 0.834 242 D CB -0.044 40.741 40.800 -0.025 0.000 0.955 242 D HN 0.088 nan 8.370 nan 0.000 0.465 243 L N -0.138 121.049 121.223 -0.061 0.000 2.083 243 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 243 L C 2.449 179.351 176.870 0.054 0.000 1.083 243 L CA 0.618 55.428 54.840 -0.050 0.000 0.752 243 L CB -0.603 41.333 42.059 -0.206 0.000 0.899 243 L HN 0.209 nan 8.230 nan 0.000 0.433 244 L N 0.106 121.316 121.223 -0.022 0.000 2.017 244 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 244 L C 2.773 179.673 176.870 0.049 0.000 1.073 244 L CA 1.719 56.551 54.840 -0.013 0.000 0.745 244 L CB -0.568 41.460 42.059 -0.051 0.000 0.894 244 L HN 0.079 nan 8.230 nan 0.000 0.432 245 R N -1.203 119.304 120.500 0.010 0.000 2.073 245 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 245 R C 2.151 178.403 176.300 -0.080 0.000 1.134 245 R CA 1.709 57.783 56.100 -0.044 0.000 0.952 245 R CB -0.586 29.649 30.300 -0.108 0.000 0.850 245 R HN 0.319 nan 8.270 nan 0.000 0.433 246 V N 0.330 120.244 119.914 -0.001 0.000 2.255 246 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 246 V C 2.187 178.397 176.094 0.193 0.000 1.051 246 V CA 1.821 64.171 62.300 0.083 0.000 1.018 246 V CB -0.645 31.239 31.823 0.101 0.000 0.641 246 V HN 0.429 nan 8.190 nan 0.000 0.445 247 H N 0.068 119.258 119.070 0.201 0.000 2.470 247 H HA -0.078 4.478 4.556 -0.001 0.000 0.289 247 H C 2.513 178.010 175.328 0.282 0.000 1.033 247 H CA 1.934 58.161 56.048 0.298 0.000 1.331 247 H CB -0.132 29.792 29.762 0.271 0.000 1.414 247 H HN 0.666 nan 8.280 nan 0.000 0.545 248 T N -1.176 113.569 114.554 0.318 0.000 2.737 248 T HA -0.170 4.179 4.350 -0.001 0.000 0.265 248 T C 1.767 176.644 174.700 0.295 0.000 1.038 248 T CA 1.316 63.572 62.100 0.260 0.000 1.144 248 T CB -0.613 68.382 68.868 0.212 0.000 0.866 248 T HN 0.309 nan 8.240 nan 0.000 0.434 249 H N 0.466 119.625 119.070 0.148 0.000 2.390 249 H HA 0.050 4.605 4.556 -0.001 0.000 0.298 249 H C 1.764 177.152 175.328 0.101 0.000 1.106 249 H CA 1.471 57.612 56.048 0.156 0.000 1.297 249 H CB -0.874 29.036 29.762 0.247 0.000 1.375 249 H HN 0.508 nan 8.280 nan 0.000 0.509 250 F N 0.302 120.244 119.950 -0.013 0.000 2.206 250 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 250 F C 2.154 177.801 175.800 -0.255 0.000 1.090 250 F CA 0.480 58.186 58.000 -0.490 0.000 1.323 250 F CB -0.434 38.184 39.000 -0.637 0.000 1.028 250 F HN 0.124 nan 8.300 nan 0.000 0.492 251 L N 1.057 122.196 121.223 -0.140 0.000 2.046 251 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 251 L C 2.648 179.411 176.870 -0.178 0.000 1.077 251 L CA 2.323 57.056 54.840 -0.178 0.000 0.747 251 L CB -1.312 40.759 42.059 0.020 0.000 0.896 251 L HN 0.170 nan 8.230 nan 0.000 0.432 252 K N -0.313 120.029 120.400 -0.097 0.000 1.977 252 K HA -0.260 4.060 4.320 -0.001 0.000 0.218 252 K C 2.033 178.555 176.600 -0.130 0.000 1.051 252 K CA 1.851 58.086 56.287 -0.087 0.000 0.953 252 K CB -0.917 31.546 32.500 -0.061 0.000 0.727 252 K HN 0.534 nan 8.250 nan 0.000 0.445 253 E N 0.121 120.237 120.200 -0.140 0.000 2.132 253 E HA -0.308 4.041 4.350 -0.001 0.000 0.218 253 E C 2.088 178.541 176.600 -0.245 0.000 1.058 253 E CA 2.890 59.192 56.400 -0.164 0.000 0.882 253 E CB -0.419 29.160 29.700 -0.202 0.000 0.774 253 E HN 0.606 nan 8.360 nan 0.000 0.467 254 M N -0.077 119.260 119.600 -0.438 0.000 2.080 254 M HA -0.267 4.212 4.480 -0.001 0.000 0.260 254 M C 1.940 178.118 176.300 -0.205 0.000 1.068 254 M CA 1.844 56.896 55.300 -0.413 0.000 1.109 254 M CB -0.047 32.175 32.600 -0.630 0.000 1.342 254 M HN -0.047 nan 8.290 nan 0.000 0.405 255 K N 0.282 120.580 120.400 -0.170 0.000 1.991 255 K HA -0.195 4.125 4.320 -0.001 0.000 0.212 255 K C 1.800 178.359 176.600 -0.068 0.000 1.049 255 K CA 2.374 58.605 56.287 -0.094 0.000 0.932 255 K CB -0.330 32.126 32.500 -0.074 0.000 0.717 255 K HN 0.530 nan 8.250 nan 0.000 0.441 256 E N 0.473 120.632 120.200 -0.068 0.000 2.065 256 E HA -0.279 4.070 4.350 -0.001 0.000 0.201 256 E C 2.137 178.716 176.600 -0.036 0.000 1.016 256 E CA 1.384 57.758 56.400 -0.044 0.000 0.818 256 E CB -0.344 29.332 29.700 -0.041 0.000 0.749 256 E HN 0.369 nan 8.360 nan 0.000 0.453 257 A N 1.440 124.231 122.820 -0.047 0.000 1.873 257 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 257 A C 2.255 179.831 177.584 -0.014 0.000 1.193 257 A CA 1.470 53.491 52.037 -0.027 0.000 0.629 257 A CB -0.711 18.268 19.000 -0.035 0.000 0.826 257 A HN 0.160 nan 8.150 nan 0.000 0.447 258 L N -0.481 120.728 121.223 -0.023 0.000 2.027 258 L HA -0.000 4.339 4.340 -0.001 0.000 0.206 258 L C 2.614 179.482 176.870 -0.003 0.000 1.074 258 L CA 2.119 56.955 54.840 -0.007 0.000 0.745 258 L CB -0.910 41.142 42.059 -0.012 0.000 0.898 258 L HN 0.385 nan 8.230 nan 0.000 0.433 259 G N -2.681 106.112 108.800 -0.011 0.000 2.396 259 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.214 259 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.214 259 G C 1.437 176.338 174.900 0.000 0.000 1.166 259 G CA 1.128 46.225 45.100 -0.005 0.000 0.793 259 G HN 0.477 nan 8.290 nan 0.000 0.533 260 T N 1.498 116.050 114.554 -0.003 0.000 2.623 260 T HA 0.285 4.634 4.350 -0.001 0.000 0.254 260 T C -0.230 174.474 174.700 0.007 0.000 1.075 260 T CA 0.697 62.797 62.100 0.001 0.000 1.177 260 T CB -1.402 67.465 68.868 -0.003 0.000 0.869 260 T HN 0.207 nan 8.240 nan 0.000 0.403 261 P HA 0.269 nan 4.420 nan 0.000 0.271 261 P C 0.550 177.864 177.300 0.023 0.000 1.228 261 P CA 0.076 63.186 63.100 0.016 0.000 0.797 261 P CB -0.019 31.692 31.700 0.018 0.000 0.914 262 G N 0.437 109.256 108.800 0.030 0.000 3.197 262 G HA2 0.277 4.236 3.960 -0.001 0.000 0.257 262 G HA3 0.277 4.236 3.960 -0.001 0.000 0.257 262 G C 0.867 175.794 174.900 0.046 0.000 0.835 262 G CA 0.437 45.563 45.100 0.044 0.000 2.001 262 G HN 0.760 nan 8.290 nan 0.000 0.625 263 A N -0.813 122.028 122.820 0.035 0.000 3.132 263 A HA -0.189 4.130 4.320 -0.001 0.000 0.266 263 A C 2.162 179.769 177.584 0.037 0.000 1.216 263 A CA 1.784 53.841 52.037 0.033 0.000 0.985 263 A CB -1.517 17.502 19.000 0.032 0.000 1.102 263 A HN 1.743 nan 8.150 nan 0.000 0.833 264 A N -1.372 121.469 122.820 0.035 0.000 2.016 264 A HA 0.289 4.609 4.320 -0.001 0.000 0.217 264 A C 1.699 179.305 177.584 0.037 0.000 1.162 264 A CA 1.948 54.006 52.037 0.035 0.000 0.662 264 A CB -0.982 18.037 19.000 0.031 0.000 0.812 264 A HN 1.996 nan 8.150 nan 0.000 0.450 265 N N -0.139 118.582 118.700 0.035 0.000 2.322 265 N HA 0.353 5.093 4.740 -0.001 0.000 0.216 265 N C 1.300 176.845 175.510 0.059 0.000 1.144 265 N CA 0.594 53.668 53.050 0.040 0.000 0.830 265 N CB -0.465 38.039 38.487 0.029 0.000 1.034 265 N HN 0.322 nan 8.380 nan 0.000 0.484 266 L N 0.205 121.472 121.223 0.074 0.000 1.976 266 L HA -0.013 4.326 4.340 -0.001 0.000 0.209 266 L C 2.920 179.923 176.870 0.222 0.000 1.071 266 L CA 2.883 57.800 54.840 0.129 0.000 0.746 266 L CB -1.204 40.934 42.059 0.131 0.000 0.890 266 L HN 0.584 nan 8.230 nan 0.000 0.432 267 Y N -0.920 119.472 120.300 0.153 0.000 2.133 267 Y HA -0.408 4.142 4.550 -0.001 0.000 0.279 267 Y C 2.459 178.476 175.900 0.194 0.000 1.209 267 Y CA 2.562 60.747 58.100 0.141 0.000 1.152 267 Y CB -1.453 37.041 38.460 0.058 0.000 0.961 267 Y HN 0.529 nan 8.280 nan 0.000 0.512 268 Q N -1.025 118.858 119.800 0.138 0.000 2.435 268 Q HA -0.009 4.330 4.340 -0.001 0.000 0.207 268 Q C 2.240 178.318 176.000 0.129 0.000 0.956 268 Q CA 1.002 56.873 55.803 0.112 0.000 0.917 268 Q CB 0.067 28.846 28.738 0.069 0.000 0.997 268 Q HN 0.666 nan 8.270 nan 0.000 0.497 269 V N -0.233 119.760 119.914 0.131 0.000 2.379 269 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 269 V C 1.573 177.739 176.094 0.120 0.000 1.044 269 V CA 1.622 63.964 62.300 0.069 0.000 1.036 269 V CB -0.474 31.237 31.823 -0.187 0.000 0.664 269 V HN 0.300 nan 8.190 nan 0.000 0.453 270 F N 0.029 120.038 119.950 0.097 0.000 2.051 270 F HA -0.146 4.380 4.527 -0.001 0.000 0.296 270 F C 2.253 178.018 175.800 -0.058 0.000 1.122 270 F CA 1.927 59.933 58.000 0.011 0.000 1.201 270 F CB -0.598 38.404 39.000 0.003 0.000 0.978 270 F HN 0.013 nan 8.300 nan 0.000 0.472 271 I N 0.140 120.821 120.570 0.186 0.000 2.248 271 I HA -0.361 3.809 4.170 -0.001 0.000 0.248 271 I C 2.455 178.577 176.117 0.008 0.000 1.107 271 I CA 1.581 62.922 61.300 0.069 0.000 1.373 271 I CB -0.473 37.562 38.000 0.060 0.000 1.055 271 I HN 0.139 nan 8.210 nan 0.000 0.418 272 K N 0.213 120.642 120.400 0.047 0.000 2.211 272 K HA -0.169 4.150 4.320 -0.001 0.000 0.203 272 K C 1.679 178.167 176.600 -0.186 0.000 1.050 272 K CA 1.432 57.707 56.287 -0.019 0.000 0.945 272 K CB 0.033 32.575 32.500 0.070 0.000 0.732 272 K HN 0.312 nan 8.250 nan 0.000 0.451 273 Y N 0.235 120.335 120.300 -0.335 0.000 2.458 273 Y HA 0.116 4.665 4.550 -0.001 0.000 0.254 273 Y C 1.927 177.332 175.900 -0.826 0.000 1.120 273 Y CA -0.029 57.690 58.100 -0.636 0.000 1.282 273 Y CB 0.449 38.298 38.460 -1.018 0.000 1.109 273 Y HN -0.032 nan 8.280 nan 0.000 0.526 274 K N 1.141 121.286 120.400 -0.425 0.000 2.071 274 K HA -0.316 4.004 4.320 -0.001 0.000 0.217 274 K C 1.317 177.857 176.600 -0.101 0.000 1.054 274 K CA 2.520 58.661 56.287 -0.244 0.000 0.937 274 K CB -0.052 32.391 32.500 -0.097 0.000 0.719 274 K HN 0.432 nan 8.250 nan 0.000 0.454 275 E N -0.904 119.236 120.200 -0.101 0.000 2.250 275 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 275 E C 1.982 178.583 176.600 0.002 0.000 0.986 275 E CA 0.162 56.545 56.400 -0.028 0.000 0.849 275 E CB 0.147 29.820 29.700 -0.045 0.000 0.797 275 E HN 0.117 nan 8.360 nan 0.000 0.482 276 R N 0.314 120.782 120.500 -0.052 0.000 2.189 276 R HA -0.072 4.268 4.340 -0.001 0.000 0.223 276 R C 1.155 177.611 176.300 0.260 0.000 1.092 276 R CA 0.874 56.990 56.100 0.026 0.000 0.989 276 R CB -0.240 30.005 30.300 -0.092 0.000 0.876 276 R HN 0.066 nan 8.270 nan 0.000 0.457 277 F N -0.052 119.907 119.950 0.015 0.000 2.802 277 F HA 0.114 4.640 4.527 -0.001 0.000 0.300 277 F C 1.327 177.243 175.800 0.193 0.000 1.168 277 F CA 0.024 58.098 58.000 0.123 0.000 1.433 277 F CB -0.318 38.698 39.000 0.027 0.000 1.115 277 F HN 0.008 nan 8.300 nan 0.000 0.582 278 L N -1.546 119.841 121.223 0.274 0.000 2.395 278 L HA -0.104 4.236 4.340 -0.001 0.000 0.218 278 L C 2.293 179.266 176.870 0.172 0.000 1.130 278 L CA 0.129 55.085 54.840 0.194 0.000 0.826 278 L CB -0.559 41.572 42.059 0.119 0.000 0.941 278 L HN -0.139 nan 8.230 nan 0.000 0.451 279 V N -0.546 119.455 119.914 0.146 0.000 2.636 279 V HA -0.344 3.775 4.120 -0.001 0.000 0.258 279 V C 2.025 178.146 176.094 0.045 0.000 1.092 279 V CA 1.876 64.219 62.300 0.070 0.000 1.110 279 V CB -0.672 31.162 31.823 0.018 0.000 0.685 279 V HN 0.430 nan 8.190 nan 0.000 0.481 280 Y N 0.389 120.730 120.300 0.069 0.000 2.509 280 Y HA 0.018 4.568 4.550 -0.001 0.000 0.293 280 Y C 2.318 178.285 175.900 0.112 0.000 1.133 280 Y CA 1.019 59.165 58.100 0.077 0.000 1.283 280 Y CB -0.599 37.872 38.460 0.019 0.000 1.001 280 Y HN 0.299 nan 8.280 nan 0.000 0.555 281 G N 0.488 109.423 108.800 0.225 0.000 2.421 281 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.216 281 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.216 281 G C 1.723 176.692 174.900 0.116 0.000 1.171 281 G CA 1.095 46.286 45.100 0.152 0.000 0.775 281 G HN 0.412 nan 8.290 nan 0.000 0.543 282 R N -1.219 119.339 120.500 0.097 0.000 2.073 282 R HA -0.020 4.320 4.340 -0.001 0.000 0.229 282 R C 2.275 178.613 176.300 0.064 0.000 1.120 282 R CA 1.250 57.384 56.100 0.056 0.000 0.967 282 R CB -0.846 29.474 30.300 0.033 0.000 0.862 282 R HN 0.359 nan 8.270 nan 0.000 0.436 283 Y N 1.160 121.448 120.300 -0.020 0.000 2.081 283 Y HA -0.324 4.225 4.550 -0.001 0.000 0.280 283 Y C 2.294 178.198 175.900 0.006 0.000 1.163 283 Y CA 2.141 60.222 58.100 -0.033 0.000 1.135 283 Y CB -0.504 37.900 38.460 -0.095 0.000 0.970 283 Y HN 0.194 nan 8.280 nan 0.000 0.498 284 C N 0.037 119.481 119.300 0.239 0.000 2.432 284 C HA -0.124 4.336 4.460 -0.001 0.000 0.280 284 C C 2.938 177.940 174.990 0.021 0.000 1.353 284 C CA 1.358 60.461 59.018 0.142 0.000 1.766 284 C CB -1.629 26.220 27.740 0.180 0.000 1.924 284 C HN 0.775 nan 8.230 nan 0.000 0.509 285 S N -0.275 115.431 115.700 0.010 0.000 2.522 285 S HA -0.036 4.434 4.470 -0.001 0.000 0.227 285 S C 1.400 175.958 174.600 -0.070 0.000 0.986 285 S CA 0.749 58.935 58.200 -0.022 0.000 0.929 285 S CB -0.364 62.831 63.200 -0.008 0.000 0.769 285 S HN 0.766 nan 8.310 nan 0.000 0.529 286 Q N -0.276 119.453 119.800 -0.120 0.000 2.189 286 Q HA 0.313 4.652 4.340 -0.001 0.000 0.223 286 Q C 1.633 177.493 176.000 -0.234 0.000 0.828 286 Q CA 0.093 55.798 55.803 -0.163 0.000 0.967 286 Q CB 0.628 29.270 28.738 -0.159 0.000 1.139 286 Q HN 0.455 nan 8.270 nan 0.000 0.497 287 V N 1.206 120.948 119.914 -0.286 0.000 2.548 287 V HA -0.201 3.919 4.120 -0.001 0.000 0.249 287 V C 1.662 177.645 176.094 -0.186 0.000 1.055 287 V CA 1.799 63.897 62.300 -0.336 0.000 1.065 287 V CB 0.067 31.681 31.823 -0.349 0.000 0.681 287 V HN 0.319 nan 8.190 nan 0.000 0.462 288 E N 0.238 120.363 120.200 -0.125 0.000 2.106 288 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 288 E C 2.222 178.773 176.600 -0.081 0.000 0.984 288 E CA 1.542 57.892 56.400 -0.084 0.000 0.806 288 E CB -0.194 29.470 29.700 -0.060 0.000 0.750 288 E HN 0.733 nan 8.360 nan 0.000 0.458 289 S N 0.133 115.776 115.700 -0.094 0.000 2.528 289 S HA 0.166 4.635 4.470 -0.001 0.000 0.219 289 S C 1.984 176.536 174.600 -0.080 0.000 0.985 289 S CA 0.447 58.599 58.200 -0.079 0.000 0.914 289 S CB 0.378 63.525 63.200 -0.088 0.000 0.776 289 S HN 0.226 nan 8.310 nan 0.000 0.526 290 A N 1.464 124.210 122.820 -0.123 0.000 1.929 290 A HA 0.138 4.457 4.320 -0.001 0.000 0.216 290 A C 2.408 179.924 177.584 -0.112 0.000 1.176 290 A CA 1.476 53.434 52.037 -0.131 0.000 0.628 290 A CB -1.092 17.776 19.000 -0.221 0.000 0.816 290 A HN 0.542 nan 8.150 nan 0.000 0.444 291 S N -0.341 115.292 115.700 -0.112 0.000 2.356 291 S HA -0.143 4.327 4.470 -0.001 0.000 0.223 291 S C 2.103 176.672 174.600 -0.053 0.000 1.032 291 S CA 1.828 59.975 58.200 -0.088 0.000 1.005 291 S CB -0.215 62.940 63.200 -0.075 0.000 0.867 291 S HN 0.571 nan 8.310 nan 0.000 0.449 292 K N 1.075 121.457 120.400 -0.030 0.000 2.057 292 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 292 K C 1.936 178.552 176.600 0.027 0.000 1.049 292 K CA 1.647 57.930 56.287 -0.006 0.000 0.931 292 K CB -0.623 31.875 32.500 -0.003 0.000 0.714 292 K HN 0.378 nan 8.250 nan 0.000 0.440 293 H N -0.418 118.607 119.070 -0.075 0.000 2.387 293 H HA -0.069 4.487 4.556 -0.001 0.000 0.299 293 H C 1.641 176.929 175.328 -0.067 0.000 1.090 293 H CA 1.681 57.690 56.048 -0.066 0.000 1.332 293 H CB -0.225 29.494 29.762 -0.073 0.000 1.386 293 H HN 0.199 nan 8.280 nan 0.000 0.516 294 L N 0.453 121.627 121.223 -0.081 0.000 2.017 294 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 294 L C 1.568 178.365 176.870 -0.121 0.000 1.073 294 L CA 1.966 56.724 54.840 -0.137 0.000 0.745 294 L CB -0.799 41.178 42.059 -0.136 0.000 0.894 294 L HN 0.198 nan 8.230 nan 0.000 0.432 295 D N -0.312 120.038 120.400 -0.083 0.000 2.133 295 D HA -0.224 4.416 4.640 -0.001 0.000 0.192 295 D C 2.327 178.580 176.300 -0.078 0.000 1.001 295 D CA 1.602 55.564 54.000 -0.063 0.000 0.844 295 D CB -0.118 40.658 40.800 -0.041 0.000 0.944 295 D HN 0.385 nan 8.370 nan 0.000 0.447 296 R N 0.117 120.554 120.500 -0.106 0.000 2.062 296 R HA -0.024 4.315 4.340 -0.001 0.000 0.231 296 R C 2.506 178.721 176.300 -0.141 0.000 1.136 296 R CA 0.588 56.623 56.100 -0.108 0.000 0.948 296 R CB -0.597 29.645 30.300 -0.096 0.000 0.845 296 R HN 0.038 nan 8.270 nan 0.000 0.430 297 V N 1.410 121.178 119.914 -0.244 0.000 2.324 297 V HA -0.315 3.805 4.120 -0.001 0.000 0.250 297 V C 2.442 178.477 176.094 -0.098 0.000 1.060 297 V CA 2.036 64.225 62.300 -0.186 0.000 1.042 297 V CB -0.766 30.915 31.823 -0.236 0.000 0.650 297 V HN 0.466 nan 8.190 nan 0.000 0.450 298 A N -0.001 122.763 122.820 -0.093 0.000 1.859 298 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 298 A C 2.432 179.992 177.584 -0.039 0.000 1.198 298 A CA 2.563 54.566 52.037 -0.056 0.000 0.629 298 A CB -1.026 17.944 19.000 -0.049 0.000 0.830 298 A HN 0.630 nan 8.150 nan 0.000 0.446 299 A N -0.680 122.115 122.820 -0.040 0.000 1.972 299 A HA 0.218 4.537 4.320 -0.001 0.000 0.219 299 A C 2.421 179.993 177.584 -0.020 0.000 1.169 299 A CA 1.987 54.009 52.037 -0.026 0.000 0.635 299 A CB -0.829 18.156 19.000 -0.024 0.000 0.810 299 A HN 1.102 nan 8.150 nan 0.000 0.446 300 A N -1.140 121.664 122.820 -0.028 0.000 1.968 300 A HA 0.118 4.438 4.320 -0.001 0.000 0.217 300 A C 1.418 179.000 177.584 -0.003 0.000 1.169 300 A CA 0.636 52.663 52.037 -0.016 0.000 0.638 300 A CB 0.004 18.990 19.000 -0.023 0.000 0.812 300 A HN 0.390 nan 8.150 nan 0.000 0.446 301 R N -0.074 120.425 120.500 -0.003 0.000 2.467 301 R HA 0.180 4.519 4.340 -0.001 0.000 0.299 301 R C 0.235 176.545 176.300 0.017 0.000 1.120 301 R CA 0.035 56.146 56.100 0.018 0.000 0.940 301 R CB 1.027 31.350 30.300 0.037 0.000 1.161 301 R HN 0.672 nan 8.270 nan 0.000 0.506 302 E N 1.781 121.993 120.200 0.020 0.000 2.274 302 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 302 E C 0.383 176.999 176.600 0.027 0.000 0.996 302 E CA 1.126 57.535 56.400 0.015 0.000 0.840 302 E CB 0.200 29.908 29.700 0.013 0.000 0.772 302 E HN 0.539 nan 8.360 nan 0.000 0.491 303 D N 1.761 122.197 120.400 0.061 0.000 2.178 303 D HA -0.154 4.485 4.640 -0.001 0.000 0.201 303 D C 2.031 178.360 176.300 0.048 0.000 0.980 303 D CA 0.730 54.797 54.000 0.110 0.000 0.842 303 D CB -0.441 40.483 40.800 0.206 0.000 0.948 303 D HN 0.205 nan 8.370 nan 0.000 0.472 304 V N 0.513 120.431 119.914 0.007 0.000 2.407 304 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 304 V C 2.823 178.853 176.094 -0.106 0.000 1.041 304 V CA 1.764 63.995 62.300 -0.115 0.000 1.040 304 V CB -0.596 31.198 31.823 -0.049 0.000 0.671 304 V HN 0.212 nan 8.190 nan 0.000 0.455 305 Q N -0.711 119.060 119.800 -0.048 0.000 2.135 305 Q HA -0.233 4.107 4.340 -0.001 0.000 0.204 305 Q C 2.238 178.215 176.000 -0.039 0.000 0.981 305 Q CA 1.966 57.748 55.803 -0.035 0.000 0.856 305 Q CB -0.068 28.660 28.738 -0.018 0.000 0.902 305 Q HN 0.512 nan 8.270 nan 0.000 0.425 306 M N -0.328 119.248 119.600 -0.039 0.000 2.077 306 M HA -0.175 4.305 4.480 -0.001 0.000 0.261 306 M C 2.351 178.608 176.300 -0.073 0.000 1.070 306 M CA 1.622 56.902 55.300 -0.034 0.000 1.125 306 M CB -0.911 31.686 32.600 -0.005 0.000 1.339 306 M HN 0.051 nan 8.290 nan 0.000 0.409 307 K N 0.704 121.016 120.400 -0.146 0.000 2.074 307 K HA -0.145 4.175 4.320 -0.001 0.000 0.209 307 K C 2.110 178.603 176.600 -0.179 0.000 1.048 307 K CA 1.055 57.199 56.287 -0.238 0.000 0.926 307 K CB -0.862 31.268 32.500 -0.615 0.000 0.713 307 K HN 0.226 nan 8.250 nan 0.000 0.444 308 L N 1.485 122.635 121.223 -0.122 0.000 2.012 308 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 308 L C 2.705 179.572 176.870 -0.006 0.000 1.073 308 L CA 2.092 56.921 54.840 -0.018 0.000 0.748 308 L CB -1.280 40.797 42.059 0.029 0.000 0.891 308 L HN 0.333 nan 8.230 nan 0.000 0.431 309 E N -1.021 119.167 120.200 -0.020 0.000 2.051 309 E HA -0.256 4.094 4.350 -0.001 0.000 0.192 309 E C 2.111 178.683 176.600 -0.046 0.000 0.991 309 E CA 1.104 57.495 56.400 -0.015 0.000 0.799 309 E CB -0.239 29.452 29.700 -0.015 0.000 0.748 309 E HN 0.588 nan 8.360 nan 0.000 0.449 310 E N -0.657 119.500 120.200 -0.072 0.000 2.048 310 E HA -0.259 4.090 4.350 -0.001 0.000 0.202 310 E C 2.329 178.842 176.600 -0.144 0.000 1.021 310 E CA 1.706 58.051 56.400 -0.092 0.000 0.825 310 E CB -0.325 29.321 29.700 -0.090 0.000 0.756 310 E HN 0.416 nan 8.360 nan 0.000 0.454 311 C N 0.233 119.399 119.300 -0.222 0.000 2.401 311 C HA -0.147 4.312 4.460 -0.001 0.000 0.276 311 C C 3.044 177.772 174.990 -0.437 0.000 1.233 311 C CA 1.520 60.267 59.018 -0.452 0.000 1.753 311 C CB -0.992 26.305 27.740 -0.738 0.000 2.029 311 C HN 0.592 nan 8.230 nan 0.000 0.478 312 S N -0.997 114.615 115.700 -0.148 0.000 2.558 312 S HA -0.044 4.425 4.470 -0.001 0.000 0.217 312 S C 1.502 176.135 174.600 0.056 0.000 0.975 312 S CA 0.785 59.047 58.200 0.104 0.000 0.912 312 S CB -0.239 63.137 63.200 0.294 0.000 0.776 312 S HN 0.658 nan 8.310 nan 0.000 0.526 313 Q N 2.027 121.813 119.800 -0.024 0.000 2.036 313 Q HA 0.223 4.562 4.340 -0.001 0.000 0.195 313 Q C 2.281 178.252 176.000 -0.049 0.000 0.971 313 Q CA 1.111 56.898 55.803 -0.027 0.000 0.826 313 Q CB -0.342 28.371 28.738 -0.042 0.000 0.896 313 Q HN 0.557 nan 8.270 nan 0.000 0.449 314 R N -0.739 119.695 120.500 -0.111 0.000 2.198 314 R HA -0.261 4.078 4.340 -0.001 0.000 0.258 314 R C 1.477 177.678 176.300 -0.165 0.000 1.173 314 R CA 1.634 57.622 56.100 -0.187 0.000 0.991 314 R CB -0.182 29.944 30.300 -0.291 0.000 0.879 314 R HN 0.350 nan 8.270 nan 0.000 0.460 315 A N -0.055 122.758 122.820 -0.012 0.000 2.013 315 A HA 0.007 4.326 4.320 -0.001 0.000 0.204 315 A C 0.871 178.583 177.584 0.215 0.000 1.262 315 A CA 0.751 52.922 52.037 0.224 0.000 0.800 315 A CB 0.235 19.473 19.000 0.397 0.000 0.909 315 A HN 0.623 nan 8.150 nan 0.000 0.472 316 N N -1.845 116.962 118.700 0.178 0.000 2.475 316 N HA 0.112 4.852 4.740 -0.001 0.000 0.272 316 N C -0.616 174.943 175.510 0.081 0.000 1.482 316 N CA 0.098 53.257 53.050 0.182 0.000 0.863 316 N CB -0.957 37.736 38.487 0.342 0.000 1.400 316 N HN 0.307 nan 8.380 nan 0.000 0.489 317 N N 0.386 119.112 118.700 0.043 0.000 2.714 317 N HA -0.197 4.543 4.740 -0.001 0.000 0.252 317 N C 0.836 176.334 175.510 -0.019 0.000 1.014 317 N CA 0.582 53.633 53.050 0.002 0.000 0.735 317 N CB -1.531 36.952 38.487 -0.007 0.000 0.924 317 N HN 0.679 nan 8.380 nan 0.000 0.540 318 G N -2.123 106.677 108.800 0.000 0.000 2.225 318 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.267 318 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.267 318 G C 1.039 175.889 174.900 -0.083 0.000 1.024 318 G CA 1.177 46.268 45.100 -0.015 0.000 0.784 318 G HN 1.000 nan 8.290 nan 0.000 0.507 319 R N -1.475 118.928 120.500 -0.163 0.000 2.223 319 R HA 0.658 4.998 4.340 -0.001 0.000 0.198 319 R C 0.555 176.413 176.300 -0.737 0.000 0.984 319 R CA 1.495 57.310 56.100 -0.476 0.000 1.018 319 R CB -0.006 29.922 30.300 -0.619 0.000 0.945 319 R HN 0.697 nan 8.270 nan 0.000 0.479 320 F N 0.285 120.273 119.950 0.063 0.000 2.557 320 F HA 0.382 4.908 4.527 -0.001 0.000 0.316 320 F C 0.513 176.363 175.800 0.084 0.000 1.141 320 F CA -1.373 56.663 58.000 0.059 0.000 0.922 320 F CB 2.123 41.156 39.000 0.054 0.000 1.194 320 F HN 0.075 nan 8.300 nan 0.000 0.443 321 T N 0.211 114.901 114.554 0.228 0.000 2.899 321 T HA 0.220 4.570 4.350 -0.001 0.000 0.295 321 T C 1.064 175.808 174.700 0.073 0.000 1.033 321 T CA -0.655 61.537 62.100 0.153 0.000 1.084 321 T CB 1.049 69.971 68.868 0.089 0.000 0.979 321 T HN 0.593 nan 8.240 nan 0.000 0.532 322 L N 2.085 123.312 121.223 0.007 0.000 2.079 322 L HA -0.007 4.332 4.340 -0.001 0.000 0.210 322 L C 3.112 179.868 176.870 -0.190 0.000 1.081 322 L CA 2.532 57.203 54.840 -0.283 0.000 0.752 322 L CB -1.620 40.273 42.059 -0.277 0.000 0.896 322 L HN 0.953 nan 8.230 nan 0.000 0.433 323 R N -0.338 120.107 120.500 -0.092 0.000 2.080 323 R HA -0.203 4.137 4.340 -0.001 0.000 0.236 323 R C 2.003 178.277 176.300 -0.044 0.000 1.137 323 R CA 2.013 58.070 56.100 -0.072 0.000 0.943 323 R CB -1.910 28.367 30.300 -0.038 0.000 0.846 323 R HN 0.580 nan 8.270 nan 0.000 0.431 324 D N 0.568 120.968 120.400 0.001 0.000 2.104 324 D HA -0.115 4.524 4.640 -0.001 0.000 0.194 324 D C 1.980 178.260 176.300 -0.033 0.000 0.994 324 D CA 1.405 55.423 54.000 0.029 0.000 0.830 324 D CB -0.206 40.683 40.800 0.148 0.000 0.959 324 D HN 0.247 nan 8.370 nan 0.000 0.452 325 L N 0.566 121.744 121.223 -0.075 0.000 2.127 325 L HA -0.125 4.215 4.340 -0.001 0.000 0.211 325 L C 2.451 179.281 176.870 -0.066 0.000 1.089 325 L CA 0.999 55.764 54.840 -0.125 0.000 0.757 325 L CB -0.679 41.253 42.059 -0.211 0.000 0.899 325 L HN 0.082 nan 8.230 nan 0.000 0.434 326 L N -1.852 119.346 121.223 -0.042 0.000 2.291 326 L HA -0.155 4.184 4.340 -0.001 0.000 0.214 326 L C 2.114 179.077 176.870 0.155 0.000 1.120 326 L CA 0.373 55.247 54.840 0.058 0.000 0.799 326 L CB -0.343 41.688 42.059 -0.046 0.000 0.925 326 L HN 0.264 nan 8.230 nan 0.000 0.446 327 M N -1.116 118.525 119.600 0.070 0.000 2.557 327 M HA -0.067 4.413 4.480 -0.001 0.000 0.259 327 M C 2.169 178.514 176.300 0.075 0.000 1.086 327 M CA 0.849 56.200 55.300 0.084 0.000 1.096 327 M CB -0.825 31.794 32.600 0.031 0.000 1.424 327 M HN 0.053 nan 8.290 nan 0.000 0.488 328 V N 1.274 121.214 119.914 0.043 0.000 2.307 328 V HA -0.170 3.950 4.120 -0.001 0.000 0.245 328 V C -0.482 175.640 176.094 0.046 0.000 1.045 328 V CA 1.923 64.232 62.300 0.015 0.000 1.024 328 V CB -1.829 29.992 31.823 -0.003 0.000 0.651 328 V HN 0.229 nan 8.190 nan 0.000 0.449 329 P HA -0.194 nan 4.420 nan 0.000 0.218 329 P C 1.872 179.213 177.300 0.068 0.000 1.148 329 P CA 1.647 64.788 63.100 0.067 0.000 0.822 329 P CB -0.193 31.297 31.700 -0.351 0.000 0.784 330 M N -0.614 119.054 119.600 0.114 0.000 2.117 330 M HA -0.175 4.304 4.480 -0.001 0.000 0.262 330 M C 1.989 178.279 176.300 -0.017 0.000 1.065 330 M CA 1.917 57.288 55.300 0.118 0.000 1.114 330 M CB -1.622 31.083 32.600 0.174 0.000 1.361 330 M HN -0.180 nan 8.290 nan 0.000 0.408 331 Q N -0.205 119.568 119.800 -0.044 0.000 2.096 331 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 331 Q C 2.381 178.250 176.000 -0.219 0.000 0.982 331 Q CA 2.034 57.774 55.803 -0.104 0.000 0.850 331 Q CB -0.210 28.471 28.738 -0.094 0.000 0.901 331 Q HN 0.569 nan 8.270 nan 0.000 0.422 332 R N 0.119 120.420 120.500 -0.331 0.000 2.066 332 R HA -0.089 4.251 4.340 -0.001 0.000 0.232 332 R C 2.024 177.945 176.300 -0.632 0.000 1.131 332 R CA 1.192 56.927 56.100 -0.608 0.000 0.955 332 R CB -0.972 28.671 30.300 -1.094 0.000 0.851 332 R HN 0.190 nan 8.270 nan 0.000 0.432 333 V N 0.573 120.164 119.914 -0.539 0.000 2.469 333 V HA -0.125 3.994 4.120 -0.001 0.000 0.251 333 V C 1.481 177.478 176.094 -0.162 0.000 1.064 333 V CA 1.714 63.728 62.300 -0.477 0.000 1.066 333 V CB -0.209 31.076 31.823 -0.897 0.000 0.667 333 V HN 0.354 nan 8.190 nan 0.000 0.461 334 L N -0.748 120.395 121.223 -0.135 0.000 2.645 334 L HA 0.145 4.485 4.340 -0.001 0.000 0.234 334 L C 1.858 178.723 176.870 -0.008 0.000 1.165 334 L CA 0.422 55.288 54.840 0.044 0.000 0.944 334 L CB -0.335 41.751 42.059 0.045 0.000 1.149 334 L HN 0.224 nan 8.230 nan 0.000 0.446 335 K N -1.547 118.723 120.400 -0.215 0.000 2.399 335 K HA 0.089 4.409 4.320 -0.001 0.000 0.196 335 K C 1.562 177.993 176.600 -0.281 0.000 1.103 335 K CA 0.072 56.162 56.287 -0.328 0.000 0.986 335 K CB 0.318 32.603 32.500 -0.357 0.000 0.952 335 K HN -0.017 nan 8.250 nan 0.000 0.541 336 Y N 0.854 121.146 120.300 -0.014 0.000 2.193 336 Y HA -0.302 4.247 4.550 -0.001 0.000 0.285 336 Y C 2.297 178.195 175.900 -0.003 0.000 1.166 336 Y CA 2.153 60.305 58.100 0.088 0.000 1.181 336 Y CB -1.004 37.617 38.460 0.269 0.000 0.976 336 Y HN 0.364 nan 8.280 nan 0.000 0.520 337 H N -1.870 117.263 119.070 0.106 0.000 2.321 337 H HA -0.106 4.449 4.556 -0.001 0.000 0.300 337 H C 1.936 177.251 175.328 -0.022 0.000 1.087 337 H CA 1.884 57.944 56.048 0.019 0.000 1.319 337 H CB -1.008 28.759 29.762 0.009 0.000 1.379 337 H HN 0.289 nan 8.280 nan 0.000 0.501 338 L N -0.038 120.841 121.223 -0.573 0.000 2.093 338 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 338 L C 2.554 179.316 176.870 -0.180 0.000 1.085 338 L CA 0.803 55.426 54.840 -0.362 0.000 0.755 338 L CB -0.357 41.455 42.059 -0.412 0.000 0.904 338 L HN 0.288 nan 8.230 nan 0.000 0.435 339 L N -0.562 120.578 121.223 -0.138 0.000 1.976 339 L HA -0.250 4.089 4.340 -0.001 0.000 0.209 339 L C 2.459 179.281 176.870 -0.079 0.000 1.071 339 L CA 1.451 56.251 54.840 -0.066 0.000 0.746 339 L CB -0.469 41.600 42.059 0.017 0.000 0.890 339 L HN 0.206 nan 8.230 nan 0.000 0.432 340 L N -0.632 120.522 121.223 -0.116 0.000 2.131 340 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 340 L C 2.633 179.426 176.870 -0.128 0.000 1.092 340 L CA 1.049 55.782 54.840 -0.177 0.000 0.759 340 L CB -0.625 41.255 42.059 -0.298 0.000 0.903 340 L HN 0.391 nan 8.230 nan 0.000 0.435 341 Q N 1.048 120.787 119.800 -0.103 0.000 2.061 341 Q HA -0.287 4.053 4.340 -0.001 0.000 0.204 341 Q C 1.981 177.904 176.000 -0.128 0.000 0.984 341 Q CA 2.217 57.965 55.803 -0.092 0.000 0.846 341 Q CB -0.141 28.555 28.738 -0.069 0.000 0.902 341 Q HN 0.369 nan 8.270 nan 0.000 0.421 342 E N -0.185 119.937 120.200 -0.131 0.000 2.028 342 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 342 E C 1.760 178.234 176.600 -0.211 0.000 0.988 342 E CA 1.176 57.474 56.400 -0.170 0.000 0.799 342 E CB -0.609 29.044 29.700 -0.077 0.000 0.755 342 E HN 0.421 nan 8.360 nan 0.000 0.447 343 L N -0.126 121.035 121.223 -0.103 0.000 2.263 343 L HA -0.108 4.231 4.340 -0.001 0.000 0.216 343 L C 2.035 178.849 176.870 -0.093 0.000 1.111 343 L CA 1.182 55.983 54.840 -0.064 0.000 0.773 343 L CB -0.304 41.727 42.059 -0.047 0.000 0.906 343 L HN 0.107 nan 8.230 nan 0.000 0.439 344 V N -0.353 119.484 119.914 -0.128 0.000 2.407 344 V HA -0.210 3.910 4.120 -0.001 0.000 0.245 344 V C 2.387 178.402 176.094 -0.132 0.000 1.041 344 V CA 1.699 63.935 62.300 -0.107 0.000 1.040 344 V CB -0.394 31.372 31.823 -0.095 0.000 0.671 344 V HN 0.616 nan 8.190 nan 0.000 0.455 345 K N -1.282 118.971 120.400 -0.245 0.000 2.522 345 K HA 0.076 4.395 4.320 -0.001 0.000 0.194 345 K C 0.789 177.175 176.600 -0.357 0.000 1.026 345 K CA 0.483 56.600 56.287 -0.284 0.000 1.119 345 K CB -0.772 31.548 32.500 -0.299 0.000 0.856 345 K HN 0.801 nan 8.250 nan 0.000 0.513 346 H N -0.845 118.217 119.070 -0.013 0.000 2.649 346 H HA 0.306 4.861 4.556 -0.001 0.000 0.258 346 H C -0.486 174.843 175.328 0.002 0.000 1.165 346 H CA -0.610 55.433 56.048 -0.007 0.000 1.006 346 H CB 0.542 30.290 29.762 -0.022 0.000 1.743 346 H HN 0.163 nan 8.280 nan 0.000 0.609 347 T N 2.404 116.995 114.554 0.061 0.000 2.845 347 T HA 0.053 4.403 4.350 -0.001 0.000 0.288 347 T C 1.534 176.270 174.700 0.060 0.000 0.980 347 T CA -0.464 61.667 62.100 0.051 0.000 1.071 347 T CB 1.578 70.454 68.868 0.013 0.000 0.941 347 T HN 0.428 nan 8.240 nan 0.000 0.487 348 Q N 2.207 122.054 119.800 0.078 0.000 2.378 348 Q HA 0.110 4.449 4.340 -0.001 0.000 0.205 348 Q C 0.486 176.516 176.000 0.050 0.000 0.954 348 Q CA 0.821 56.672 55.803 0.080 0.000 0.901 348 Q CB 0.515 29.320 28.738 0.112 0.000 0.981 348 Q HN 0.656 nan 8.270 nan 0.000 0.483 349 E N 0.076 120.298 120.200 0.038 0.000 3.262 349 E HA 0.434 4.784 4.350 -0.001 0.000 0.257 349 E C 0.634 177.245 176.600 0.018 0.000 1.195 349 E CA 0.053 56.470 56.400 0.027 0.000 1.160 349 E CB 0.656 30.372 29.700 0.026 0.000 1.416 349 E HN 0.164 nan 8.360 nan 0.000 0.630 350 A N 0.388 123.216 122.820 0.014 0.000 1.832 350 A HA -0.132 4.188 4.320 -0.001 0.000 0.214 350 A C 1.934 179.523 177.584 0.010 0.000 1.242 350 A CA 1.203 53.246 52.037 0.010 0.000 0.603 350 A CB -0.613 18.391 19.000 0.007 0.000 0.902 350 A HN 0.572 nan 8.150 nan 0.000 0.455 351 M N 0.553 120.160 119.600 0.011 0.000 2.202 351 M HA -0.083 4.397 4.480 -0.001 0.000 0.262 351 M C 1.997 178.304 176.300 0.012 0.000 1.063 351 M CA 2.329 57.635 55.300 0.010 0.000 1.097 351 M CB -1.003 31.604 32.600 0.011 0.000 1.382 351 M HN 0.586 nan 8.290 nan 0.000 0.413 352 E N -0.008 120.202 120.200 0.016 0.000 2.118 352 E HA -0.271 4.079 4.350 -0.001 0.000 0.195 352 E C 2.127 178.733 176.600 0.009 0.000 0.992 352 E CA 1.969 58.380 56.400 0.018 0.000 0.804 352 E CB -0.886 28.831 29.700 0.028 0.000 0.741 352 E HN 0.724 nan 8.360 nan 0.000 0.458 353 K N -0.304 120.099 120.400 0.005 0.000 2.076 353 K HA -0.099 4.221 4.320 -0.001 0.000 0.204 353 K C 2.390 178.983 176.600 -0.012 0.000 1.051 353 K CA 1.196 57.479 56.287 -0.006 0.000 0.949 353 K CB -0.019 32.478 32.500 -0.004 0.000 0.726 353 K HN 0.463 nan 8.250 nan 0.000 0.443 354 E N 1.097 121.293 120.200 -0.006 0.000 2.049 354 E HA -0.245 4.104 4.350 -0.001 0.000 0.198 354 E C 1.329 177.922 176.600 -0.010 0.000 1.007 354 E CA 1.955 58.350 56.400 -0.008 0.000 0.809 354 E CB -0.182 29.516 29.700 -0.003 0.000 0.749 354 E HN 0.521 nan 8.360 nan 0.000 0.450 355 N N 0.111 118.808 118.700 -0.005 0.000 2.467 355 N HA -0.082 4.658 4.740 -0.001 0.000 0.184 355 N C 1.977 177.479 175.510 -0.012 0.000 1.106 355 N CA 0.260 53.308 53.050 -0.002 0.000 0.892 355 N CB 0.000 38.493 38.487 0.010 0.000 0.969 355 N HN 0.259 nan 8.380 nan 0.000 0.454 356 L N 0.588 121.796 121.223 -0.025 0.000 2.072 356 L HA -0.020 4.319 4.340 -0.001 0.000 0.205 356 L C 2.810 179.638 176.870 -0.070 0.000 1.079 356 L CA 0.827 55.632 54.840 -0.058 0.000 0.752 356 L CB -0.248 41.777 42.059 -0.057 0.000 0.906 356 L HN 0.101 nan 8.230 nan 0.000 0.436 357 R N 0.212 120.683 120.500 -0.048 0.000 2.120 357 R HA -0.172 4.168 4.340 -0.001 0.000 0.234 357 R C 2.065 178.342 176.300 -0.037 0.000 1.123 357 R CA 1.206 57.280 56.100 -0.044 0.000 0.975 357 R CB -0.491 29.790 30.300 -0.032 0.000 0.866 357 R HN 0.137 nan 8.270 nan 0.000 0.446 358 L N -0.110 121.096 121.223 -0.028 0.000 1.994 358 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 358 L C 2.115 178.970 176.870 -0.024 0.000 1.071 358 L CA 2.247 57.076 54.840 -0.019 0.000 0.745 358 L CB -0.920 41.135 42.059 -0.007 0.000 0.892 358 L HN 0.256 nan 8.230 nan 0.000 0.431 359 A N -0.943 121.854 122.820 -0.038 0.000 1.978 359 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 359 A C 2.225 179.746 177.584 -0.106 0.000 1.170 359 A CA 1.929 53.928 52.037 -0.063 0.000 0.636 359 A CB -0.987 17.939 19.000 -0.124 0.000 0.810 359 A HN 0.486 nan 8.150 nan 0.000 0.448 360 L N 0.141 121.302 121.223 -0.104 0.000 1.994 360 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 360 L C 1.668 178.526 176.870 -0.020 0.000 1.071 360 L CA 2.623 57.424 54.840 -0.066 0.000 0.745 360 L CB -0.691 41.335 42.059 -0.055 0.000 0.892 360 L HN 0.326 nan 8.230 nan 0.000 0.431 361 D N -0.116 120.271 120.400 -0.022 0.000 2.144 361 D HA -0.153 4.486 4.640 -0.001 0.000 0.199 361 D C 2.211 178.508 176.300 -0.005 0.000 0.984 361 D CA 1.460 55.450 54.000 -0.016 0.000 0.834 361 D CB -0.224 40.564 40.800 -0.019 0.000 0.955 361 D HN 0.520 nan 8.370 nan 0.000 0.465 362 A N 0.666 123.487 122.820 0.002 0.000 1.908 362 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 362 A C 2.123 179.730 177.584 0.038 0.000 1.181 362 A CA 1.385 53.432 52.037 0.017 0.000 0.627 362 A CB -0.315 18.699 19.000 0.024 0.000 0.818 362 A HN 0.101 nan 8.150 nan 0.000 0.445 363 M N -0.916 118.716 119.600 0.052 0.000 2.236 363 M HA 0.018 4.497 4.480 -0.001 0.000 0.266 363 M C 2.136 178.477 176.300 0.068 0.000 1.070 363 M CA 1.154 56.519 55.300 0.108 0.000 1.137 363 M CB -1.050 31.646 32.600 0.161 0.000 1.378 363 M HN 0.419 nan 8.290 nan 0.000 0.426 364 R N -0.013 120.495 120.500 0.013 0.000 2.092 364 R HA -0.140 4.200 4.340 -0.001 0.000 0.231 364 R C 1.844 178.111 176.300 -0.055 0.000 1.119 364 R CA 1.283 57.337 56.100 -0.077 0.000 0.970 364 R CB -0.377 29.871 30.300 -0.087 0.000 0.864 364 R HN 0.270 nan 8.270 nan 0.000 0.440 365 D N 0.895 121.284 120.400 -0.019 0.000 2.104 365 D HA -0.177 4.462 4.640 -0.001 0.000 0.194 365 D C 1.721 178.030 176.300 0.016 0.000 0.994 365 D CA 0.937 54.935 54.000 -0.004 0.000 0.830 365 D CB -0.016 40.789 40.800 0.007 0.000 0.959 365 D HN 0.022 nan 8.370 nan 0.000 0.452 366 L N 0.595 121.840 121.223 0.037 0.000 2.017 366 L HA -0.040 4.299 4.340 -0.001 0.000 0.208 366 L C 2.219 179.118 176.870 0.048 0.000 1.073 366 L CA 2.348 57.229 54.840 0.067 0.000 0.745 366 L CB -1.175 40.955 42.059 0.117 0.000 0.894 366 L HN 0.048 nan 8.230 nan 0.000 0.432 367 A N -0.918 121.912 122.820 0.016 0.000 1.892 367 A HA -0.321 3.999 4.320 -0.001 0.000 0.218 367 A C 2.384 179.957 177.584 -0.018 0.000 1.188 367 A CA 3.066 55.091 52.037 -0.021 0.000 0.631 367 A CB -1.311 17.621 19.000 -0.114 0.000 0.822 367 A HN 0.626 nan 8.150 nan 0.000 0.447 368 Q N -1.264 118.521 119.800 -0.025 0.000 2.079 368 Q HA -0.196 4.143 4.340 -0.001 0.000 0.200 368 Q C 2.316 178.330 176.000 0.022 0.000 0.974 368 Q CA 1.855 57.651 55.803 -0.012 0.000 0.840 368 Q CB -1.808 26.916 28.738 -0.023 0.000 0.898 368 Q HN 0.839 nan 8.270 nan 0.000 0.430 369 C N -0.228 119.095 119.300 0.038 0.000 2.401 369 C HA -0.089 4.370 4.460 -0.001 0.000 0.276 369 C C 2.648 177.676 174.990 0.063 0.000 1.233 369 C CA 0.923 59.976 59.018 0.057 0.000 1.753 369 C CB -0.991 26.788 27.740 0.066 0.000 2.029 369 C HN 0.598 nan 8.230 nan 0.000 0.478 370 V N 1.377 121.329 119.914 0.065 0.000 2.358 370 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 370 V C 2.343 178.472 176.094 0.060 0.000 1.047 370 V CA 2.310 64.657 62.300 0.079 0.000 1.035 370 V CB -0.822 31.057 31.823 0.093 0.000 0.658 370 V HN 0.522 nan 8.190 nan 0.000 0.452 371 N N 0.005 118.728 118.700 0.038 0.000 2.192 371 N HA -0.216 4.523 4.740 -0.001 0.000 0.188 371 N C 1.720 177.250 175.510 0.034 0.000 1.013 371 N CA 1.649 54.716 53.050 0.028 0.000 0.863 371 N CB -0.025 38.467 38.487 0.009 0.000 0.990 371 N HN 0.478 nan 8.380 nan 0.000 0.430 372 E N -1.331 118.895 120.200 0.043 0.000 2.307 372 E HA 0.147 4.497 4.350 -0.001 0.000 0.195 372 E C 1.813 178.450 176.600 0.061 0.000 0.975 372 E CA -0.016 56.415 56.400 0.052 0.000 0.878 372 E CB 0.124 29.860 29.700 0.060 0.000 0.845 372 E HN 0.042 nan 8.360 nan 0.000 0.488 373 V N 1.131 121.082 119.914 0.062 0.000 2.392 373 V HA -0.291 3.829 4.120 -0.001 0.000 0.249 373 V C 2.296 178.415 176.094 0.042 0.000 1.059 373 V CA 1.939 64.274 62.300 0.059 0.000 1.051 373 V CB -0.282 31.580 31.823 0.064 0.000 0.658 373 V HN 0.223 nan 8.190 nan 0.000 0.455 374 K N -0.190 120.234 120.400 0.039 0.000 2.031 374 K HA -0.173 4.146 4.320 -0.001 0.000 0.205 374 K C 2.453 179.062 176.600 0.014 0.000 1.049 374 K CA 1.327 57.627 56.287 0.022 0.000 0.939 374 K CB -0.191 32.323 32.500 0.023 0.000 0.717 374 K HN 0.249 nan 8.250 nan 0.000 0.438 375 R N 0.649 121.164 120.500 0.025 0.000 2.091 375 R HA -0.170 4.169 4.340 -0.001 0.000 0.238 375 R C 1.314 177.633 176.300 0.033 0.000 1.136 375 R CA 2.133 58.247 56.100 0.024 0.000 0.959 375 R CB -0.148 30.172 30.300 0.032 0.000 0.856 375 R HN 0.230 nan 8.270 nan 0.000 0.437 376 D N -0.243 120.190 120.400 0.056 0.000 2.144 376 D HA -0.134 4.505 4.640 -0.001 0.000 0.200 376 D C 1.488 177.784 176.300 -0.006 0.000 0.978 376 D CA 1.059 55.106 54.000 0.079 0.000 0.833 376 D CB -0.474 40.406 40.800 0.133 0.000 0.961 376 D HN 0.297 nan 8.370 nan 0.000 0.470 377 N N 0.909 119.597 118.700 -0.019 0.000 2.061 377 N HA -0.209 4.531 4.740 -0.001 0.000 0.193 377 N C 1.546 177.008 175.510 -0.080 0.000 1.030 377 N CA 1.896 54.912 53.050 -0.057 0.000 0.856 377 N CB 0.072 38.535 38.487 -0.040 0.000 1.023 377 N HN 0.350 nan 8.380 nan 0.000 0.424 378 E N -1.921 118.244 120.200 -0.059 0.000 2.250 378 E HA -0.025 4.325 4.350 -0.001 0.000 0.192 378 E C 1.582 178.129 176.600 -0.088 0.000 0.986 378 E CA 0.929 57.287 56.400 -0.071 0.000 0.849 378 E CB -0.350 29.320 29.700 -0.050 0.000 0.797 378 E HN 0.184 nan 8.360 nan 0.000 0.482 379 T N 2.242 116.760 114.554 -0.060 0.000 2.684 379 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 379 T C 1.911 176.528 174.700 -0.138 0.000 1.036 379 T CA 1.352 63.419 62.100 -0.056 0.000 1.148 379 T CB -0.230 68.670 68.868 0.054 0.000 0.863 379 T HN 0.113 nan 8.240 nan 0.000 0.436 380 L N 0.708 121.816 121.223 -0.191 0.000 2.141 380 L HA -0.082 4.257 4.340 -0.001 0.000 0.209 380 L C 3.266 180.000 176.870 -0.227 0.000 1.094 380 L CA 1.375 56.041 54.840 -0.290 0.000 0.763 380 L CB -0.760 41.085 42.059 -0.357 0.000 0.908 380 L HN 0.204 nan 8.230 nan 0.000 0.437 381 R N 0.239 120.632 120.500 -0.179 0.000 2.080 381 R HA -0.251 4.089 4.340 -0.001 0.000 0.236 381 R C 2.049 178.222 176.300 -0.211 0.000 1.137 381 R CA 2.095 58.097 56.100 -0.162 0.000 0.943 381 R CB -1.449 28.776 30.300 -0.125 0.000 0.846 381 R HN 0.545 nan 8.270 nan 0.000 0.431 382 Q N -0.359 119.285 119.800 -0.260 0.000 2.119 382 Q HA -0.034 4.305 4.340 -0.001 0.000 0.201 382 Q C 2.282 177.876 176.000 -0.677 0.000 0.972 382 Q CA 1.618 57.160 55.803 -0.435 0.000 0.847 382 Q CB -0.183 28.308 28.738 -0.412 0.000 0.903 382 Q HN 0.699 nan 8.270 nan 0.000 0.433 383 I N 0.216 120.521 120.570 -0.441 0.000 2.226 383 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 383 I C 2.188 178.192 176.117 -0.188 0.000 1.100 383 I CA 1.378 62.503 61.300 -0.291 0.000 1.374 383 I CB -0.275 37.627 38.000 -0.163 0.000 1.057 383 I HN 0.213 nan 8.210 nan 0.000 0.413 384 T N 0.391 114.830 114.554 -0.191 0.000 2.788 384 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 384 T C 1.740 176.389 174.700 -0.085 0.000 1.044 384 T CA 1.326 63.351 62.100 -0.125 0.000 1.139 384 T CB -0.367 68.425 68.868 -0.128 0.000 0.867 384 T HN 0.371 nan 8.240 nan 0.000 0.454 385 N N 0.337 118.964 118.700 -0.121 0.000 2.120 385 N HA -0.072 4.668 4.740 -0.001 0.000 0.188 385 N C 1.510 177.076 175.510 0.093 0.000 1.024 385 N CA 1.030 54.056 53.050 -0.040 0.000 0.852 385 N CB -0.205 38.235 38.487 -0.078 0.000 1.003 385 N HN 0.262 nan 8.380 nan 0.000 0.424 386 F N 1.959 121.845 119.950 -0.108 0.000 2.307 386 F HA -0.070 4.456 4.527 -0.001 0.000 0.301 386 F C 2.514 178.165 175.800 -0.249 0.000 1.076 386 F CA 0.729 58.580 58.000 -0.248 0.000 1.383 386 F CB -0.619 38.207 39.000 -0.290 0.000 1.055 386 F HN 0.116 nan 8.300 nan 0.000 0.526 387 Q N -1.030 118.794 119.800 0.041 0.000 2.134 387 Q HA -0.059 4.280 4.340 -0.001 0.000 0.195 387 Q C 2.250 178.254 176.000 0.008 0.000 0.958 387 Q CA 0.525 56.329 55.803 0.002 0.000 0.840 387 Q CB -0.142 28.589 28.738 -0.012 0.000 0.918 387 Q HN 0.249 nan 8.270 nan 0.000 0.467 388 L N 0.635 121.867 121.223 0.015 0.000 2.005 388 L HA -0.040 4.299 4.340 -0.001 0.000 0.207 388 L C 1.388 178.288 176.870 0.050 0.000 1.072 388 L CA 1.281 56.135 54.840 0.023 0.000 0.744 388 L CB -0.697 41.371 42.059 0.015 0.000 0.895 388 L HN 0.052 nan 8.230 nan 0.000 0.433 389 S N -1.360 114.387 115.700 0.078 0.000 2.456 389 S HA 0.779 5.248 4.470 -0.001 0.000 0.316 389 S C -0.281 174.394 174.600 0.124 0.000 1.089 389 S CA -0.138 58.143 58.200 0.135 0.000 1.101 389 S CB 1.066 64.379 63.200 0.188 0.000 0.995 389 S HN 0.159 nan 8.310 nan 0.000 0.468 390 I N 0.990 121.649 120.570 0.147 0.000 3.600 390 I HA 0.951 5.120 4.170 -0.001 0.000 0.302 390 I C -0.923 175.243 176.117 0.082 0.000 1.175 390 I CA -1.171 60.203 61.300 0.123 0.000 1.059 390 I CB 0.941 39.040 38.000 0.164 0.000 1.359 390 I HN 0.845 nan 8.210 nan 0.000 0.468 391 E N 0.783 121.032 120.200 0.081 0.000 2.321 391 E HA 0.541 4.891 4.350 -0.001 0.000 0.281 391 E C -0.613 176.024 176.600 0.062 0.000 0.910 391 E CA 0.275 56.709 56.400 0.056 0.000 0.770 391 E CB 1.701 31.425 29.700 0.041 0.000 1.225 391 E HN 1.175 nan 8.360 nan 0.000 0.417 392 N N 3.327 122.065 118.700 0.064 0.000 2.541 392 N HA 0.283 5.022 4.740 -0.001 0.000 0.297 392 N C -0.846 174.692 175.510 0.047 0.000 1.503 392 N CA -0.206 52.875 53.050 0.052 0.000 0.919 392 N CB 0.561 39.083 38.487 0.058 0.000 1.305 392 N HN 0.152 nan 8.380 nan 0.000 0.501 393 L N -0.428 120.823 121.223 0.046 0.000 2.322 393 L HA 0.606 4.945 4.340 -0.001 0.000 0.281 393 L C 0.068 176.962 176.870 0.040 0.000 1.014 393 L CA -0.231 54.639 54.840 0.051 0.000 0.815 393 L CB 2.342 44.438 42.059 0.062 0.000 1.247 393 L HN 0.163 nan 8.230 nan 0.000 0.421 394 D N 2.086 122.505 120.400 0.032 0.000 2.423 394 D HA 0.208 4.847 4.640 -0.001 0.000 0.212 394 D C 0.246 176.570 176.300 0.040 0.000 1.060 394 D CA 0.994 55.006 54.000 0.019 0.000 0.872 394 D CB 0.744 41.537 40.800 -0.012 0.000 1.012 394 D HN 0.633 nan 8.370 nan 0.000 0.503 395 Q N -0.269 119.582 119.800 0.085 0.000 2.351 395 Q HA 0.664 5.003 4.340 -0.001 0.000 0.273 395 Q C -0.063 176.024 176.000 0.145 0.000 1.077 395 Q CA -0.769 55.118 55.803 0.140 0.000 0.843 395 Q CB 0.767 29.619 28.738 0.190 0.000 1.367 395 Q HN 0.169 nan 8.270 nan 0.000 0.449 396 S N 1.127 116.893 115.700 0.109 0.000 2.515 396 S HA 0.215 4.684 4.470 -0.001 0.000 0.285 396 S C 1.146 175.700 174.600 -0.076 0.000 1.265 396 S CA -0.481 57.692 58.200 -0.046 0.000 1.079 396 S CB 0.051 63.116 63.200 -0.226 0.000 0.877 396 S HN 0.646 nan 8.310 nan 0.000 0.493 397 L N 1.905 123.143 121.223 0.024 0.000 2.263 397 L HA -0.241 4.098 4.340 -0.001 0.000 0.216 397 L C 2.744 179.626 176.870 0.021 0.000 1.111 397 L CA 1.357 56.278 54.840 0.136 0.000 0.773 397 L CB -0.889 41.268 42.059 0.162 0.000 0.906 397 L HN 0.934 nan 8.230 nan 0.000 0.439 398 A N -0.810 121.936 122.820 -0.123 0.000 1.986 398 A HA -0.252 4.067 4.320 -0.001 0.000 0.220 398 A C 1.965 179.591 177.584 0.071 0.000 1.171 398 A CA 1.483 53.486 52.037 -0.058 0.000 0.640 398 A CB -0.711 18.116 19.000 -0.290 0.000 0.811 398 A HN 0.461 nan 8.150 nan 0.000 0.451 399 H N -2.007 116.956 119.070 -0.177 0.000 2.489 399 H HA -0.120 4.435 4.556 -0.001 0.000 0.293 399 H C 0.638 175.801 175.328 -0.274 0.000 1.066 399 H CA 1.434 57.305 56.048 -0.294 0.000 1.305 399 H CB -0.151 29.251 29.762 -0.600 0.000 1.386 399 H HN 0.725 nan 8.280 nan 0.000 0.551 400 Y N -0.115 120.374 120.300 0.316 0.000 2.524 400 Y HA 0.361 4.910 4.550 -0.001 0.000 0.266 400 Y C 1.729 177.622 175.900 -0.012 0.000 1.180 400 Y CA 0.105 58.303 58.100 0.164 0.000 1.244 400 Y CB 0.180 38.759 38.460 0.199 0.000 1.125 400 Y HN 0.255 nan 8.280 nan 0.000 0.524 401 G N 0.951 109.778 108.800 0.044 0.000 2.527 401 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.227 401 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.227 401 G C -0.415 174.559 174.900 0.122 0.000 1.291 401 G CA -0.882 44.069 45.100 -0.249 0.000 0.904 401 G HN 0.236 nan 8.290 nan 0.000 0.577 402 R N 1.174 121.680 120.500 0.010 0.000 2.368 402 R HA 0.501 4.840 4.340 -0.001 0.000 0.302 402 R C -2.361 173.998 176.300 0.100 0.000 1.002 402 R CA -1.505 54.679 56.100 0.141 0.000 0.929 402 R CB 1.229 31.577 30.300 0.080 0.000 1.073 402 R HN 0.303 nan 8.270 nan 0.000 0.464 403 P HA -0.047 nan 4.420 nan 0.000 0.267 403 P C -0.148 177.183 177.300 0.052 0.000 1.200 403 P CA 0.178 63.384 63.100 0.176 0.000 0.772 403 P CB 0.751 32.627 31.700 0.294 0.000 0.855 404 K N 1.708 122.091 120.400 -0.028 0.000 2.424 404 K HA 0.382 4.702 4.320 -0.001 0.000 0.200 404 K C 0.682 177.138 176.600 -0.240 0.000 1.279 404 K CA 0.258 56.459 56.287 -0.143 0.000 0.918 404 K CB 0.824 33.193 32.500 -0.217 0.000 1.287 404 K HN 0.393 nan 8.250 nan 0.000 0.502 405 I N 1.351 121.727 120.570 -0.323 0.000 2.836 405 I HA 0.063 4.232 4.170 -0.001 0.000 0.298 405 I C -2.581 173.217 176.117 -0.531 0.000 1.600 405 I CA -0.601 60.377 61.300 -0.537 0.000 0.972 405 I CB 2.366 39.740 38.000 -1.043 0.000 1.385 405 I HN 0.221 nan 8.210 nan 0.000 0.520 406 D N 4.210 124.351 120.400 -0.430 0.000 2.717 406 D HA 0.821 5.460 4.640 -0.001 0.000 0.223 406 D C -0.662 175.493 176.300 -0.242 0.000 1.240 406 D CA -0.173 53.629 54.000 -0.330 0.000 0.801 406 D CB 2.139 42.686 40.800 -0.421 0.000 1.556 406 D HN 0.949 nan 8.370 nan 0.000 0.462 407 G N 0.301 108.762 108.800 -0.565 0.000 2.317 407 G HA2 0.404 4.364 3.960 -0.001 0.000 0.293 407 G HA3 0.404 4.364 3.960 -0.001 0.000 0.293 407 G C -1.747 172.588 174.900 -0.941 0.000 1.287 407 G CA -0.669 44.044 45.100 -0.646 0.000 0.850 407 G HN 0.859 nan 8.290 nan 0.000 0.515 408 E N -0.370 119.624 120.200 -0.342 0.000 2.216 408 E HA 0.700 5.049 4.350 -0.001 0.000 0.279 408 E C -0.162 176.430 176.600 -0.012 0.000 0.997 408 E CA -0.798 55.530 56.400 -0.120 0.000 0.817 408 E CB 1.768 31.575 29.700 0.179 0.000 1.096 408 E HN 1.087 nan 8.360 nan 0.000 0.393 409 L N -0.504 120.656 121.223 -0.105 0.000 2.568 409 L HA 0.606 4.946 4.340 -0.001 0.000 0.257 409 L C -1.424 175.314 176.870 -0.221 0.000 1.024 409 L CA -1.342 53.401 54.840 -0.162 0.000 0.854 409 L CB 2.136 43.843 42.059 -0.587 0.000 1.460 409 L HN 0.695 nan 8.230 nan 0.000 0.409 410 K N 1.448 121.699 120.400 -0.249 0.000 2.208 410 K HA 0.817 5.137 4.320 -0.001 0.000 0.247 410 K C -1.307 175.227 176.600 -0.111 0.000 0.953 410 K CA -0.801 55.326 56.287 -0.267 0.000 0.837 410 K CB 3.046 35.272 32.500 -0.456 0.000 1.131 410 K HN 0.778 nan 8.250 nan 0.000 0.431 411 I N 0.430 120.960 120.570 -0.066 0.000 2.894 411 I HA 0.343 4.512 4.170 -0.001 0.000 0.302 411 I C -1.512 174.650 176.117 0.075 0.000 1.188 411 I CA -0.418 60.890 61.300 0.013 0.000 1.014 411 I CB 2.860 40.817 38.000 -0.072 0.000 1.242 411 I HN 0.818 nan 8.210 nan 0.000 0.430 412 T N 3.840 118.483 114.554 0.149 0.000 2.907 412 T HA 0.653 5.002 4.350 -0.001 0.000 0.292 412 T C -0.609 174.151 174.700 0.100 0.000 1.043 412 T CA -0.408 61.763 62.100 0.118 0.000 1.003 412 T CB 1.764 70.745 68.868 0.188 0.000 1.084 412 T HN 0.778 nan 8.240 nan 0.000 0.483 413 S N 0.341 116.046 115.700 0.009 0.000 2.900 413 S HA 0.607 5.076 4.470 -0.001 0.000 0.320 413 S C 0.957 175.480 174.600 -0.128 0.000 1.130 413 S CA -0.626 57.480 58.200 -0.156 0.000 0.863 413 S CB 0.664 63.738 63.200 -0.211 0.000 1.295 413 S HN 0.265 nan 8.310 nan 0.000 0.596 414 V N 0.895 120.705 119.914 -0.173 0.000 2.535 414 V HA 0.039 4.159 4.120 -0.001 0.000 0.246 414 V C 2.605 178.660 176.094 -0.066 0.000 1.045 414 V CA 2.044 64.283 62.300 -0.102 0.000 1.058 414 V CB -0.808 30.953 31.823 -0.103 0.000 0.689 414 V HN 0.947 nan 8.190 nan 0.000 0.461 415 E N 0.562 120.722 120.200 -0.068 0.000 2.216 415 E HA 0.007 4.356 4.350 -0.001 0.000 0.192 415 E C 1.220 177.804 176.600 -0.025 0.000 0.988 415 E CA 0.986 57.364 56.400 -0.036 0.000 0.834 415 E CB 0.134 29.820 29.700 -0.023 0.000 0.772 415 E HN 0.529 nan 8.360 nan 0.000 0.479 416 R N 0.349 120.833 120.500 -0.028 0.000 2.818 416 R HA 0.373 4.712 4.340 -0.001 0.000 0.258 416 R C 0.022 176.311 176.300 -0.019 0.000 1.797 416 R CA -0.315 55.774 56.100 -0.018 0.000 1.532 416 R CB -0.509 29.787 30.300 -0.007 0.000 1.413 416 R HN 0.065 nan 8.270 nan 0.000 0.622 417 R N -0.458 120.028 120.500 -0.024 0.000 2.509 417 R HA 0.286 4.626 4.340 -0.001 0.000 0.297 417 R C -0.202 176.082 176.300 -0.028 0.000 0.951 417 R CA 0.409 56.499 56.100 -0.017 0.000 1.103 417 R CB 0.883 31.170 30.300 -0.021 0.000 1.283 417 R HN 0.488 nan 8.270 nan 0.000 0.534 418 S N 0.787 116.458 115.700 -0.050 0.000 2.617 418 S HA 0.242 4.712 4.470 -0.001 0.000 0.269 418 S C -0.504 174.028 174.600 -0.113 0.000 1.292 418 S CA -0.344 57.804 58.200 -0.087 0.000 1.010 418 S CB 1.241 64.390 63.200 -0.085 0.000 0.944 418 S HN 0.124 nan 8.310 nan 0.000 0.536 419 K N 1.864 122.150 120.400 -0.190 0.000 2.379 419 K HA 0.242 4.561 4.320 -0.001 0.000 0.284 419 K C -0.631 175.848 176.600 -0.203 0.000 1.044 419 K CA 0.504 56.640 56.287 -0.251 0.000 0.974 419 K CB 0.353 32.602 32.500 -0.419 0.000 0.962 419 K HN 0.474 nan 8.250 nan 0.000 0.474 420 M N 2.817 122.319 119.600 -0.163 0.000 2.243 420 M HA 0.181 4.660 4.480 -0.001 0.000 0.324 420 M C -0.859 175.338 176.300 -0.171 0.000 1.031 420 M CA -0.908 54.311 55.300 -0.136 0.000 0.949 420 M CB 1.711 34.267 32.600 -0.073 0.000 1.615 420 M HN 0.387 nan 8.290 nan 0.000 0.430 421 D N 4.487 124.774 120.400 -0.188 0.000 2.383 421 D HA 0.297 4.936 4.640 -0.001 0.000 0.252 421 D C -0.049 176.195 176.300 -0.093 0.000 1.166 421 D CA 0.364 54.249 54.000 -0.191 0.000 0.879 421 D CB 0.844 41.529 40.800 -0.191 0.000 1.164 421 D HN 0.334 nan 8.370 nan 0.000 0.462 422 R N 1.442 121.897 120.500 -0.075 0.000 2.764 422 R HA 0.364 4.703 4.340 -0.001 0.000 0.270 422 R C -1.381 174.947 176.300 0.046 0.000 1.014 422 R CA -0.866 55.231 56.100 -0.004 0.000 0.904 422 R CB 1.341 31.613 30.300 -0.046 0.000 1.236 422 R HN 0.466 nan 8.270 nan 0.000 0.466 423 Y N 0.008 120.316 120.300 0.012 0.000 2.350 423 Y HA 0.646 5.195 4.550 -0.001 0.000 0.338 423 Y C -0.926 174.940 175.900 -0.056 0.000 0.961 423 Y CA -0.417 57.688 58.100 0.008 0.000 1.100 423 Y CB 1.912 40.465 38.460 0.155 0.000 1.179 423 Y HN 0.751 nan 8.280 nan 0.000 0.454 424 A N 5.594 128.204 122.820 -0.351 0.000 2.350 424 A HA 0.758 5.077 4.320 -0.001 0.000 0.324 424 A C -1.961 175.445 177.584 -0.296 0.000 1.118 424 A CA -0.527 51.416 52.037 -0.157 0.000 0.783 424 A CB 0.558 19.477 19.000 -0.136 0.000 1.236 424 A HN 0.657 nan 8.150 nan 0.000 0.457 425 F N 1.571 121.531 119.950 0.015 0.000 2.426 425 F HA 0.479 5.005 4.527 -0.001 0.000 0.348 425 F C -0.145 175.626 175.800 -0.048 0.000 1.124 425 F CA -0.602 57.349 58.000 -0.081 0.000 1.008 425 F CB 1.954 40.823 39.000 -0.218 0.000 1.139 425 F HN 0.420 nan 8.300 nan 0.000 0.452 426 L N 5.883 127.128 121.223 0.038 0.000 2.257 426 L HA 0.551 4.890 4.340 -0.001 0.000 0.290 426 L C -1.013 175.826 176.870 -0.050 0.000 1.044 426 L CA -0.207 54.579 54.840 -0.089 0.000 0.810 426 L CB 0.142 41.999 42.059 -0.337 0.000 1.193 426 L HN 0.463 nan 8.230 nan 0.000 0.425 427 L N 3.078 124.295 121.223 -0.009 0.000 2.335 427 L HA 0.460 4.799 4.340 -0.001 0.000 0.268 427 L C 0.828 177.674 176.870 -0.041 0.000 1.016 427 L CA -1.038 53.821 54.840 0.031 0.000 0.805 427 L CB 0.729 42.878 42.059 0.150 0.000 1.311 427 L HN 0.456 nan 8.230 nan 0.000 0.456 428 D N 0.186 120.554 120.400 -0.053 0.000 2.133 428 D HA -0.167 4.473 4.640 -0.001 0.000 0.192 428 D C 1.578 177.817 176.300 -0.102 0.000 1.001 428 D CA 1.913 55.846 54.000 -0.112 0.000 0.844 428 D CB 0.234 40.910 40.800 -0.206 0.000 0.944 428 D HN 0.430 nan 8.370 nan 0.000 0.447 429 K N -0.900 119.477 120.400 -0.039 0.000 2.354 429 K HA 0.381 4.700 4.320 -0.001 0.000 0.194 429 K C 0.084 176.666 176.600 -0.030 0.000 1.038 429 K CA -0.042 56.246 56.287 0.003 0.000 1.052 429 K CB 1.323 33.948 32.500 0.209 0.000 0.861 429 K HN 0.014 nan 8.250 nan 0.000 0.535 430 A N 0.749 123.493 122.820 -0.127 0.000 2.594 430 A HA 0.510 4.829 4.320 -0.001 0.000 0.295 430 A C -1.911 175.502 177.584 -0.286 0.000 1.071 430 A CA -0.699 51.097 52.037 -0.402 0.000 0.685 430 A CB 1.223 19.680 19.000 -0.905 0.000 1.285 430 A HN 0.102 nan 8.150 nan 0.000 0.405 431 L N 2.192 123.203 121.223 -0.353 0.000 2.307 431 L HA 0.592 4.931 4.340 -0.001 0.000 0.284 431 L C -1.312 175.395 176.870 -0.271 0.000 1.023 431 L CA -0.784 53.941 54.840 -0.191 0.000 0.810 431 L CB 1.119 43.115 42.059 -0.105 0.000 1.231 431 L HN 0.678 nan 8.230 nan 0.000 0.423 432 L N 6.595 127.782 121.223 -0.060 0.000 2.280 432 L HA 0.475 4.814 4.340 -0.001 0.000 0.287 432 L C -0.406 176.535 176.870 0.118 0.000 1.023 432 L CA -0.482 54.386 54.840 0.045 0.000 0.819 432 L CB 1.705 43.857 42.059 0.154 0.000 1.212 432 L HN 0.556 nan 8.230 nan 0.000 0.420 433 I N 2.885 123.489 120.570 0.057 0.000 2.312 433 I HA 0.332 4.501 4.170 -0.001 0.000 0.290 433 I C -0.236 175.959 176.117 0.130 0.000 1.008 433 I CA -0.127 61.202 61.300 0.047 0.000 1.226 433 I CB 1.421 39.392 38.000 -0.049 0.000 1.371 433 I HN 0.594 nan 8.210 nan 0.000 0.468 434 C N 4.116 123.532 119.300 0.194 0.000 2.779 434 C HA 0.559 5.019 4.460 -0.001 0.000 0.314 434 C C 0.110 175.227 174.990 0.212 0.000 1.231 434 C CA -0.801 58.371 59.018 0.257 0.000 1.652 434 C CB 2.232 30.240 27.740 0.447 0.000 2.198 434 C HN 0.643 nan 8.230 nan 0.000 0.483 435 K N 0.190 120.688 120.400 0.163 0.000 2.221 435 K HA 0.549 4.869 4.320 -0.001 0.000 0.258 435 K C 0.170 176.792 176.600 0.036 0.000 0.944 435 K CA -0.504 55.840 56.287 0.095 0.000 0.823 435 K CB 1.330 33.859 32.500 0.049 0.000 1.113 435 K HN 0.885 nan 8.250 nan 0.000 0.431 436 R N -0.004 120.480 120.500 -0.027 0.000 2.535 436 R HA 0.321 4.661 4.340 -0.001 0.000 0.323 436 R C 0.711 176.824 176.300 -0.310 0.000 0.979 436 R CA -0.282 55.762 56.100 -0.093 0.000 1.120 436 R CB 0.504 30.847 30.300 0.072 0.000 1.306 436 R HN 0.396 nan 8.270 nan 0.000 0.540 437 R N 1.458 121.814 120.500 -0.241 0.000 2.294 437 R HA 0.736 5.075 4.340 -0.001 0.000 0.319 437 R C 0.770 176.934 176.300 -0.226 0.000 0.984 437 R CA -0.174 55.804 56.100 -0.204 0.000 0.861 437 R CB -0.039 30.198 30.300 -0.106 0.000 1.104 437 R HN 0.416 nan 8.270 nan 0.000 0.451 438 G N 0.920 109.600 108.800 -0.200 0.000 2.475 438 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.223 438 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.223 438 G C 0.042 174.826 174.900 -0.193 0.000 1.201 438 G CA 0.326 45.331 45.100 -0.159 0.000 0.962 438 G HN 0.654 nan 8.290 nan 0.000 0.586 439 D N 0.640 120.970 120.400 -0.116 0.000 2.346 439 D HA 0.229 4.868 4.640 -0.001 0.000 0.206 439 D C 1.350 177.623 176.300 -0.046 0.000 1.001 439 D CA 0.872 54.850 54.000 -0.036 0.000 0.871 439 D CB 0.078 40.905 40.800 0.046 0.000 0.943 439 D HN 0.337 nan 8.370 nan 0.000 0.518 440 S N 0.273 115.901 115.700 -0.121 0.000 2.533 440 S HA 0.141 4.611 4.470 -0.001 0.000 0.282 440 S C -0.599 173.834 174.600 -0.279 0.000 1.304 440 S CA -0.097 58.054 58.200 -0.081 0.000 1.063 440 S CB 0.049 63.214 63.200 -0.058 0.000 0.881 440 S HN 0.081 nan 8.310 nan 0.000 0.493 441 Y N 1.664 121.979 120.300 0.024 0.000 2.341 441 Y HA 0.301 4.850 4.550 -0.001 0.000 0.338 441 Y C 0.147 176.082 175.900 0.059 0.000 0.965 441 Y CA -1.028 57.105 58.100 0.055 0.000 1.108 441 Y CB 1.214 39.746 38.460 0.120 0.000 1.180 441 Y HN 0.504 nan 8.280 nan 0.000 0.458 442 D N 4.406 124.906 120.400 0.166 0.000 2.317 442 D HA 0.139 4.779 4.640 -0.001 0.000 0.234 442 D C -0.275 176.114 176.300 0.149 0.000 1.112 442 D CA -0.333 53.742 54.000 0.124 0.000 0.840 442 D CB 2.176 43.019 40.800 0.071 0.000 1.078 442 D HN 0.504 nan 8.370 nan 0.000 0.486 443 L N 2.772 124.076 121.223 0.135 0.000 2.562 443 L HA -0.030 4.310 4.340 -0.001 0.000 0.271 443 L C 1.069 178.007 176.870 0.114 0.000 1.167 443 L CA 0.601 55.523 54.840 0.137 0.000 0.917 443 L CB 0.455 42.587 42.059 0.122 0.000 1.187 443 L HN 0.315 nan 8.230 nan 0.000 0.482 444 K N 1.945 122.415 120.400 0.116 0.000 2.425 444 K HA 0.166 4.486 4.320 -0.001 0.000 0.201 444 K C -0.674 175.987 176.600 0.101 0.000 1.128 444 K CA -0.120 56.223 56.287 0.094 0.000 1.000 444 K CB 0.703 33.249 32.500 0.077 0.000 0.961 444 K HN 0.465 nan 8.250 nan 0.000 0.555 445 D N -0.445 120.021 120.400 0.110 0.000 2.937 445 D HA 0.146 4.786 4.640 -0.001 0.000 0.215 445 D C -1.931 174.443 176.300 0.123 0.000 1.274 445 D CA -0.556 53.515 54.000 0.118 0.000 0.869 445 D CB 1.154 42.009 40.800 0.092 0.000 1.675 445 D HN -0.127 nan 8.370 nan 0.000 0.538 446 F N 4.230 124.172 119.950 -0.014 0.000 2.427 446 F HA 0.571 5.097 4.527 -0.001 0.000 0.348 446 F C -1.232 174.521 175.800 -0.078 0.000 1.125 446 F CA -0.478 57.486 58.000 -0.060 0.000 0.989 446 F CB 1.053 40.020 39.000 -0.055 0.000 1.165 446 F HN 0.069 nan 8.300 nan 0.000 0.442 447 V N 5.320 124.890 119.914 -0.573 0.000 2.394 447 V HA 0.247 4.367 4.120 -0.001 0.000 0.282 447 V C -0.356 175.363 176.094 -0.625 0.000 1.031 447 V CA -0.888 61.097 62.300 -0.525 0.000 0.881 447 V CB 1.478 32.889 31.823 -0.686 0.000 0.982 447 V HN 0.707 nan 8.190 nan 0.000 0.451 448 N N 3.534 122.135 118.700 -0.165 0.000 2.408 448 N HA 0.259 4.999 4.740 -0.001 0.000 0.257 448 N C 0.723 176.370 175.510 0.228 0.000 1.064 448 N CA -0.497 52.603 53.050 0.084 0.000 0.952 448 N CB 1.014 39.710 38.487 0.349 0.000 1.093 448 N HN 0.507 nan 8.380 nan 0.000 0.490 449 L N 2.818 124.125 121.223 0.139 0.000 2.201 449 L HA -0.098 4.241 4.340 -0.001 0.000 0.212 449 L C 1.395 178.445 176.870 0.301 0.000 1.105 449 L CA 1.415 56.377 54.840 0.203 0.000 0.775 449 L CB -1.374 40.737 42.059 0.087 0.000 0.913 449 L HN 0.725 nan 8.230 nan 0.000 0.440 450 H N -0.827 118.379 119.070 0.227 0.000 2.394 450 H HA -0.123 4.432 4.556 -0.001 0.000 0.297 450 H C 1.911 177.463 175.328 0.372 0.000 1.113 450 H CA 1.839 58.051 56.048 0.273 0.000 1.277 450 H CB -0.110 29.773 29.762 0.201 0.000 1.370 450 H HN 0.260 nan 8.280 nan 0.000 0.506 451 S N -0.575 115.398 115.700 0.455 0.000 2.557 451 S HA 0.215 4.684 4.470 -0.001 0.000 0.223 451 S C -0.288 174.272 174.600 -0.067 0.000 0.969 451 S CA -0.211 58.101 58.200 0.186 0.000 0.927 451 S CB 0.397 63.654 63.200 0.094 0.000 0.806 451 S HN 0.074 nan 8.310 nan 0.000 0.489 452 F N 1.305 121.357 119.950 0.170 0.000 2.561 452 F HA 0.618 5.145 4.527 -0.001 0.000 0.321 452 F C 0.070 175.936 175.800 0.111 0.000 1.065 452 F CA -0.907 57.169 58.000 0.126 0.000 0.934 452 F CB 1.597 40.670 39.000 0.121 0.000 1.215 452 F HN -0.122 nan 8.300 nan 0.000 0.471 453 Q N 1.182 121.131 119.800 0.249 0.000 2.359 453 Q HA 0.569 4.909 4.340 -0.001 0.000 0.274 453 Q C -1.742 174.329 176.000 0.118 0.000 1.074 453 Q CA -0.922 54.968 55.803 0.144 0.000 0.810 453 Q CB 2.895 31.674 28.738 0.069 0.000 1.342 453 Q HN 0.606 nan 8.270 nan 0.000 0.427 454 V N 2.479 122.434 119.914 0.068 0.000 2.461 454 V HA 0.918 5.038 4.120 -0.001 0.000 0.275 454 V C -0.901 175.212 176.094 0.033 0.000 1.047 454 V CA 0.219 62.540 62.300 0.034 0.000 0.955 454 V CB 0.828 32.605 31.823 -0.077 0.000 0.988 454 V HN 0.839 nan 8.190 nan 0.000 0.471 455 R N 3.862 124.406 120.500 0.073 0.000 2.686 455 R HA 0.666 5.005 4.340 -0.001 0.000 0.283 455 R C -0.911 175.444 176.300 0.093 0.000 0.978 455 R CA -0.437 55.694 56.100 0.053 0.000 0.897 455 R CB 1.422 31.748 30.300 0.044 0.000 1.192 455 R HN 0.889 nan 8.270 nan 0.000 0.457 456 D N 0.113 120.550 120.400 0.062 0.000 2.268 456 D HA 0.645 5.285 4.640 -0.001 0.000 0.249 456 D C 0.248 176.596 176.300 0.081 0.000 1.008 456 D CA 1.240 55.299 54.000 0.097 0.000 0.939 456 D CB 1.592 42.414 40.800 0.037 0.000 1.170 456 D HN 1.156 nan 8.370 nan 0.000 0.468 464 N N -0.880 117.848 118.700 0.047 0.000 2.681 464 N HA -0.120 4.619 4.740 -0.001 0.000 0.250 464 N C 0.340 175.909 175.510 0.100 0.000 1.133 464 N CA 1.980 55.131 53.050 0.169 0.000 0.732 464 N CB -1.553 37.016 38.487 0.136 0.000 1.107 464 N HN 1.218 nan 8.380 nan 0.000 0.559 465 K N 1.083 121.500 120.400 0.028 0.000 2.144 465 K HA 0.402 4.721 4.320 -0.001 0.000 0.270 465 K C 0.448 177.078 176.600 0.051 0.000 1.005 465 K CA 0.027 56.337 56.287 0.039 0.000 0.932 465 K CB 0.369 32.881 32.500 0.020 0.000 1.021 465 K HN 0.499 nan 8.250 nan 0.000 0.462 466 K N -0.587 119.868 120.400 0.091 0.000 2.237 466 K HA 0.313 4.632 4.320 -0.001 0.000 0.270 466 K C -0.640 176.043 176.600 0.138 0.000 1.015 466 K CA -0.057 56.272 56.287 0.069 0.000 0.949 466 K CB 0.409 32.861 32.500 -0.081 0.000 0.976 466 K HN 0.843 nan 8.250 nan 0.000 0.472 467 W N -0.187 121.224 121.300 0.185 0.000 1.828 467 W HA -0.282 4.377 4.660 -0.001 0.000 0.253 467 W C 1.501 178.058 176.519 0.063 0.000 1.019 467 W CA 0.788 58.203 57.345 0.117 0.000 0.447 467 W CB -1.934 27.524 29.460 -0.004 0.000 2.033 467 W HN 0.916 nan 8.180 nan 0.000 1.268 468 S N -0.174 115.527 115.700 0.001 0.000 2.522 468 S HA -0.008 4.462 4.470 -0.001 0.000 0.227 468 S C 0.509 175.076 174.600 -0.056 0.000 0.986 468 S CA 0.806 58.930 58.200 -0.126 0.000 0.929 468 S CB -0.449 62.547 63.200 -0.339 0.000 0.769 468 S HN 0.426 nan 8.310 nan 0.000 0.529 469 H N 0.627 119.864 119.070 0.280 0.000 2.519 469 H HA 0.543 5.098 4.556 -0.001 0.000 0.316 469 H C -0.383 175.093 175.328 0.246 0.000 1.065 469 H CA -0.247 55.938 56.048 0.230 0.000 1.264 469 H CB 0.905 30.784 29.762 0.196 0.000 1.413 469 H HN 0.320 nan 8.280 nan 0.000 0.465 470 M N 4.581 124.314 119.600 0.222 0.000 2.421 470 M HA 0.327 4.807 4.480 -0.001 0.000 0.287 470 M C -1.935 174.407 176.300 0.069 0.000 1.183 470 M CA -0.748 54.488 55.300 -0.107 0.000 0.916 470 M CB 2.502 34.828 32.600 -0.457 0.000 1.701 470 M HN 0.532 nan 8.290 nan 0.000 0.470 471 F N 2.118 122.018 119.950 -0.085 0.000 2.706 471 F HA 0.871 5.398 4.527 -0.001 0.000 0.328 471 F C -2.113 173.597 175.800 -0.150 0.000 1.123 471 F CA -1.139 56.812 58.000 -0.082 0.000 0.978 471 F CB 0.984 39.974 39.000 -0.017 0.000 1.404 471 F HN 0.358 nan 8.300 nan 0.000 0.497 472 L N 1.935 123.230 121.223 0.119 0.000 2.342 472 L HA 0.607 4.946 4.340 -0.001 0.000 0.271 472 L C -0.811 176.116 176.870 0.094 0.000 1.008 472 L CA -0.590 54.253 54.840 0.005 0.000 0.818 472 L CB 1.897 43.971 42.059 0.026 0.000 1.296 472 L HN 0.572 nan 8.230 nan 0.000 0.427 473 L N 3.734 124.991 121.223 0.055 0.000 2.313 473 L HA 0.608 4.947 4.340 -0.001 0.000 0.283 473 L C -0.844 176.227 176.870 0.335 0.000 1.013 473 L CA -0.393 54.538 54.840 0.152 0.000 0.816 473 L CB 1.703 43.786 42.059 0.039 0.000 1.236 473 L HN 0.488 nan 8.230 nan 0.000 0.419 474 I N 2.236 123.013 120.570 0.344 0.000 2.545 474 I HA 0.259 4.428 4.170 -0.001 0.000 0.292 474 I C 0.001 176.136 176.117 0.030 0.000 1.040 474 I CA -0.508 60.912 61.300 0.199 0.000 1.068 474 I CB 2.614 40.662 38.000 0.080 0.000 1.251 474 I HN 0.582 nan 8.210 nan 0.000 0.424 475 E N 3.842 123.885 120.200 -0.261 0.000 2.383 475 E HA 0.036 4.386 4.350 -0.001 0.000 0.264 475 E C -0.313 176.116 176.600 -0.286 0.000 1.050 475 E CA -0.256 55.760 56.400 -0.640 0.000 0.896 475 E CB 0.952 30.328 29.700 -0.539 0.000 0.982 475 E HN 0.501 nan 8.360 nan 0.000 0.424 476 D N 2.686 122.932 120.400 -0.258 0.000 2.214 476 D HA -0.086 4.554 4.640 -0.001 0.000 0.217 476 D C 0.769 177.008 176.300 -0.102 0.000 0.973 476 D CA 0.963 54.883 54.000 -0.133 0.000 0.880 476 D CB -0.148 40.594 40.800 -0.098 0.000 1.031 476 D HN 0.538 nan 8.370 nan 0.000 0.468 477 Q N 0.540 120.279 119.800 -0.102 0.000 2.735 477 Q HA 0.582 4.922 4.340 -0.001 0.000 0.380 477 Q C 0.537 176.494 176.000 -0.073 0.000 1.060 477 Q CA 0.198 55.961 55.803 -0.067 0.000 1.025 477 Q CB 0.324 29.037 28.738 -0.042 0.000 1.350 477 Q HN 0.381 nan 8.270 nan 0.000 0.424 478 G N -1.289 107.456 108.800 -0.091 0.000 2.593 478 G HA2 0.531 4.491 3.960 -0.001 0.000 0.103 478 G HA3 0.531 4.491 3.960 -0.001 0.000 0.103 478 G C 0.110 174.965 174.900 -0.074 0.000 1.103 478 G CA 0.393 45.453 45.100 -0.067 0.000 1.109 478 G HN 1.169 nan 8.290 nan 0.000 0.516 479 A N -1.327 121.458 122.820 -0.058 0.000 2.600 479 A HA 0.556 4.875 4.320 -0.001 0.000 0.252 479 A C 0.704 178.264 177.584 -0.040 0.000 1.200 479 A CA 0.583 52.595 52.037 -0.042 0.000 0.981 479 A CB 0.370 19.353 19.000 -0.029 0.000 1.207 479 A HN 0.370 nan 8.150 nan 0.000 0.577 480 Q N 0.583 120.370 119.800 -0.023 0.000 2.354 480 Q HA 0.562 4.902 4.340 -0.001 0.000 0.244 480 Q C -0.071 175.932 176.000 0.005 0.000 0.969 480 Q CA 0.761 56.559 55.803 -0.009 0.000 0.885 480 Q CB 1.342 30.175 28.738 0.159 0.000 1.241 480 Q HN 0.538 nan 8.270 nan 0.000 0.461 481 G N 1.368 110.073 108.800 -0.160 0.000 2.703 481 G HA2 0.556 4.516 3.960 -0.001 0.000 0.294 481 G HA3 0.556 4.516 3.960 -0.001 0.000 0.294 481 G C -2.063 172.636 174.900 -0.336 0.000 1.451 481 G CA -0.477 44.582 45.100 -0.069 0.000 0.869 481 G HN 0.430 nan 8.290 nan 0.000 0.516 482 Y N -0.153 120.158 120.300 0.018 0.000 2.512 482 Y HA 0.556 5.105 4.550 -0.001 0.000 0.348 482 Y C 0.178 175.989 175.900 -0.148 0.000 0.990 482 Y CA -0.931 57.126 58.100 -0.071 0.000 1.033 482 Y CB 2.528 40.911 38.460 -0.128 0.000 1.259 482 Y HN 0.403 nan 8.280 nan 0.000 0.461 483 E N 2.854 123.036 120.200 -0.031 0.000 2.151 483 E HA 0.459 4.808 4.350 -0.001 0.000 0.275 483 E C -1.592 174.717 176.600 -0.485 0.000 0.936 483 E CA -0.896 55.320 56.400 -0.306 0.000 0.777 483 E CB 1.878 31.419 29.700 -0.265 0.000 1.108 483 E HN 0.310 nan 8.360 nan 0.000 0.401 484 L N 3.576 124.334 121.223 -0.776 0.000 2.296 484 L HA 0.428 4.767 4.340 -0.001 0.000 0.286 484 L C -0.813 175.416 176.870 -1.068 0.000 1.023 484 L CA -0.187 54.133 54.840 -0.867 0.000 0.812 484 L CB 0.290 41.768 42.059 -0.969 0.000 1.223 484 L HN 0.454 nan 8.230 nan 0.000 0.421 485 F N 3.134 122.664 119.950 -0.700 0.000 2.469 485 F HA 0.656 5.183 4.527 -0.001 0.000 0.332 485 F C -0.273 175.210 175.800 -0.529 0.000 1.103 485 F CA -0.438 57.332 58.000 -0.384 0.000 0.979 485 F CB 1.365 40.302 39.000 -0.104 0.000 1.137 485 F HN 0.151 nan 8.300 nan 0.000 0.463 486 F N 1.234 121.374 119.950 0.317 0.000 2.563 486 F HA 0.384 4.911 4.527 -0.001 0.000 0.316 486 F C 1.120 176.843 175.800 -0.127 0.000 1.076 486 F CA -1.194 56.870 58.000 0.107 0.000 0.921 486 F CB 2.017 41.010 39.000 -0.012 0.000 1.209 486 F HN 0.426 nan 8.300 nan 0.000 0.462 487 K N -0.053 119.903 120.400 -0.741 0.000 2.281 487 K HA -0.023 4.296 4.320 -0.001 0.000 0.203 487 K C -0.279 176.059 176.600 -0.436 0.000 1.046 487 K CA 1.213 56.720 56.287 -1.300 0.000 0.938 487 K CB 0.096 31.789 32.500 -1.345 0.000 0.737 487 K HN 0.705 nan 8.250 nan 0.000 0.458 488 T N -1.191 113.196 114.554 -0.278 0.000 3.097 488 T HA 0.171 4.521 4.350 -0.001 0.000 0.332 488 T C -0.153 174.206 174.700 -0.568 0.000 1.269 488 T CA -0.735 61.098 62.100 -0.446 0.000 1.076 488 T CB 1.796 70.510 68.868 -0.256 0.000 1.209 488 T HN 0.031 nan 8.240 nan 0.000 0.474 489 R N 1.093 121.086 120.500 -0.844 0.000 2.134 489 R HA -0.220 4.120 4.340 -0.001 0.000 0.248 489 R C 2.092 178.273 176.300 -0.198 0.000 1.143 489 R CA 2.368 58.208 56.100 -0.432 0.000 0.957 489 R CB -0.052 30.090 30.300 -0.263 0.000 0.867 489 R HN 0.700 nan 8.270 nan 0.000 0.441 490 E N 0.010 120.109 120.200 -0.168 0.000 2.070 490 E HA -0.214 4.135 4.350 -0.001 0.000 0.197 490 E C 1.621 178.168 176.600 -0.089 0.000 1.004 490 E CA 1.300 57.638 56.400 -0.104 0.000 0.805 490 E CB -0.175 29.474 29.700 -0.086 0.000 0.744 490 E HN 0.148 nan 8.360 nan 0.000 0.451 491 L N 1.055 122.223 121.223 -0.092 0.000 2.131 491 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 491 L C 2.199 178.938 176.870 -0.218 0.000 1.092 491 L CA 1.647 56.462 54.840 -0.042 0.000 0.759 491 L CB -0.915 41.166 42.059 0.037 0.000 0.903 491 L HN 0.164 nan 8.230 nan 0.000 0.435 492 K N -0.760 119.509 120.400 -0.220 0.000 2.077 492 K HA -0.285 4.035 4.320 -0.001 0.000 0.213 492 K C 2.365 178.871 176.600 -0.155 0.000 1.051 492 K CA 2.417 58.581 56.287 -0.204 0.000 0.929 492 K CB 0.122 32.665 32.500 0.071 0.000 0.715 492 K HN 0.159 nan 8.250 nan 0.000 0.451 493 K N -0.709 119.640 120.400 -0.084 0.000 2.585 493 K HA 0.131 4.450 4.320 -0.001 0.000 0.198 493 K C 1.683 178.242 176.600 -0.068 0.000 1.403 493 K CA 0.535 56.782 56.287 -0.066 0.000 1.021 493 K CB -0.089 32.372 32.500 -0.064 0.000 1.558 493 K HN 0.143 nan 8.250 nan 0.000 0.524 494 K N 0.071 120.428 120.400 -0.072 0.000 2.020 494 K HA -0.125 4.194 4.320 -0.001 0.000 0.212 494 K C 1.844 178.375 176.600 -0.115 0.000 1.050 494 K CA 2.674 58.895 56.287 -0.110 0.000 0.929 494 K CB -0.384 32.032 32.500 -0.140 0.000 0.714 494 K HN 0.394 nan 8.250 nan 0.000 0.443 495 W N 0.726 121.912 121.300 -0.189 0.000 2.358 495 W HA -0.101 4.559 4.660 -0.001 0.000 0.303 495 W C 2.253 178.837 176.519 0.109 0.000 1.208 495 W CA 1.055 58.371 57.345 -0.049 0.000 1.274 495 W CB -0.317 29.104 29.460 -0.065 0.000 1.138 495 W HN 0.064 nan 8.180 nan 0.000 0.515 496 M N 0.111 119.788 119.600 0.127 0.000 2.080 496 M HA -0.240 4.239 4.480 -0.001 0.000 0.260 496 M C 2.516 178.802 176.300 -0.024 0.000 1.068 496 M CA 2.576 57.774 55.300 -0.169 0.000 1.109 496 M CB -1.157 31.176 32.600 -0.445 0.000 1.342 496 M HN 0.233 nan 8.290 nan 0.000 0.405 497 E N 0.124 120.294 120.200 -0.050 0.000 2.058 497 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 497 E C 1.748 178.321 176.600 -0.046 0.000 0.997 497 E CA 1.587 57.956 56.400 -0.052 0.000 0.801 497 E CB -1.001 28.657 29.700 -0.070 0.000 0.746 497 E HN 0.529 nan 8.360 nan 0.000 0.450 498 Q N -1.018 118.727 119.800 -0.091 0.000 2.096 498 Q HA -0.069 4.270 4.340 -0.001 0.000 0.204 498 Q C 2.075 178.006 176.000 -0.116 0.000 0.982 498 Q CA 1.284 56.990 55.803 -0.162 0.000 0.850 498 Q CB -0.550 27.987 28.738 -0.335 0.000 0.901 498 Q HN 0.647 nan 8.270 nan 0.000 0.422 499 F N 1.079 121.034 119.950 0.009 0.000 2.171 499 F HA -0.160 4.366 4.527 -0.001 0.000 0.300 499 F C 2.457 178.265 175.800 0.014 0.000 1.090 499 F CA 1.541 59.572 58.000 0.051 0.000 1.293 499 F CB -0.229 38.838 39.000 0.112 0.000 1.013 499 F HN 0.240 nan 8.300 nan 0.000 0.486 500 E N -0.117 120.179 120.200 0.160 0.000 2.106 500 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 500 E C 2.141 178.771 176.600 0.051 0.000 0.984 500 E CA 1.244 57.693 56.400 0.082 0.000 0.806 500 E CB -0.148 29.567 29.700 0.025 0.000 0.750 500 E HN 0.373 nan 8.360 nan 0.000 0.458 501 M N 0.514 120.124 119.600 0.015 0.000 2.132 501 M HA -0.088 4.392 4.480 -0.001 0.000 0.263 501 M C 2.436 178.733 176.300 -0.005 0.000 1.065 501 M CA 1.511 56.808 55.300 -0.005 0.000 1.122 501 M CB -0.177 32.400 32.600 -0.038 0.000 1.365 501 M HN 0.265 nan 8.290 nan 0.000 0.411 502 A N 0.849 123.658 122.820 -0.018 0.000 1.859 502 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 502 A C 2.079 179.661 177.584 -0.003 0.000 1.198 502 A CA 1.942 53.959 52.037 -0.032 0.000 0.629 502 A CB -1.095 17.880 19.000 -0.041 0.000 0.830 502 A HN 0.468 nan 8.150 nan 0.000 0.446 503 I N -0.277 120.337 120.570 0.073 0.000 2.315 503 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 503 I C 2.795 178.989 176.117 0.129 0.000 1.117 503 I CA 1.434 62.807 61.300 0.121 0.000 1.404 503 I CB -0.200 37.925 38.000 0.209 0.000 1.071 503 I HN 0.458 nan 8.210 nan 0.000 0.419 504 S N 1.083 116.842 115.700 0.099 0.000 2.419 504 S HA -0.185 4.284 4.470 -0.001 0.000 0.233 504 S C 1.864 176.514 174.600 0.084 0.000 1.016 504 S CA 1.568 59.823 58.200 0.091 0.000 0.974 504 S CB -0.329 62.906 63.200 0.057 0.000 0.786 504 S HN 0.419 nan 8.310 nan 0.000 0.492 505 N N 1.185 119.915 118.700 0.050 0.000 2.250 505 N HA 0.137 4.876 4.740 -0.001 0.000 0.181 505 N C 1.721 177.267 175.510 0.060 0.000 1.017 505 N CA 1.259 54.353 53.050 0.073 0.000 0.866 505 N CB -0.364 38.111 38.487 -0.021 0.000 0.985 505 N HN 0.489 nan 8.380 nan 0.000 0.429 506 I N -0.588 119.918 120.570 -0.108 0.000 2.286 506 I HA -0.193 3.977 4.170 -0.001 0.000 0.245 506 I C -0.052 175.861 176.117 -0.339 0.000 1.104 506 I CA 1.043 62.120 61.300 -0.372 0.000 1.397 506 I CB 0.044 37.594 38.000 -0.749 0.000 1.072 506 I HN 0.013 nan 8.210 nan 0.000 0.417 507 Y N 1.509 121.859 120.300 0.084 0.000 2.662 507 Y HA 0.359 4.908 4.550 -0.001 0.000 0.358 507 Y C -2.354 173.578 175.900 0.053 0.000 1.041 507 Y CA -3.272 54.877 58.100 0.083 0.000 1.184 507 Y CB -0.101 38.397 38.460 0.063 0.000 1.114 507 Y HN -0.027 nan 8.280 nan 0.000 0.650 508 P HA 0.093 nan 4.420 nan 0.000 0.276 508 P C -0.015 177.293 177.300 0.013 0.000 1.244 508 P CA -0.473 62.640 63.100 0.021 0.000 0.801 508 P CB 1.330 32.926 31.700 -0.173 0.000 1.006 509 E N 1.107 121.304 120.200 -0.004 0.000 2.653 509 E HA -0.171 4.179 4.350 -0.001 0.000 0.264 509 E C 0.182 176.770 176.600 -0.020 0.000 0.949 509 E CA 0.831 57.228 56.400 -0.005 0.000 0.953 509 E CB -0.705 28.985 29.700 -0.017 0.000 0.925 509 E HN 0.425 nan 8.360 nan 0.000 0.475 510 N N 1.465 120.179 118.700 0.024 0.000 2.714 510 N HA -0.314 4.426 4.740 -0.001 0.000 0.250 510 N C 0.355 175.942 175.510 0.128 0.000 1.117 510 N CA 0.216 53.303 53.050 0.062 0.000 0.719 510 N CB -0.687 37.819 38.487 0.033 0.000 1.081 510 N HN 0.524 nan 8.380 nan 0.000 0.557 511 A N -0.197 122.704 122.820 0.134 0.000 2.172 511 A HA -0.026 4.294 4.320 -0.001 0.000 0.216 511 A C 1.808 179.593 177.584 0.336 0.000 1.154 511 A CA 1.588 53.784 52.037 0.265 0.000 0.701 511 A CB -0.160 18.977 19.000 0.228 0.000 0.789 511 A HN 0.528 nan 8.150 nan 0.000 0.465 512 T N -3.669 111.024 114.554 0.232 0.000 3.337 512 T HA 0.636 4.985 4.350 -0.001 0.000 0.299 512 T C 0.336 175.122 174.700 0.144 0.000 0.998 512 T CA 0.244 62.444 62.100 0.166 0.000 0.948 512 T CB -0.114 68.820 68.868 0.109 0.000 1.170 512 T HN 0.517 nan 8.240 nan 0.000 0.508 513 A N 1.778 124.722 122.820 0.208 0.000 2.332 513 A HA 0.559 4.878 4.320 -0.001 0.000 0.258 513 A C 0.855 178.520 177.584 0.136 0.000 1.087 513 A CA -0.283 51.849 52.037 0.160 0.000 0.802 513 A CB -0.518 18.585 19.000 0.173 0.000 1.042 513 A HN 0.639 nan 8.150 nan 0.000 0.489 514 N N -0.174 118.557 118.700 0.052 0.000 2.696 514 N HA -0.263 4.476 4.740 -0.001 0.000 0.249 514 N C 0.887 176.269 175.510 -0.214 0.000 1.090 514 N CA 1.390 54.421 53.050 -0.032 0.000 0.716 514 N CB -1.005 37.506 38.487 0.040 0.000 1.020 514 N HN 1.843 nan 8.380 nan 0.000 0.548 515 G N -1.731 106.968 108.800 -0.169 0.000 2.308 515 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.221 515 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.221 515 G C 0.117 174.875 174.900 -0.237 0.000 1.032 515 G CA 0.210 45.174 45.100 -0.227 0.000 0.623 515 G HN 0.548 nan 8.290 nan 0.000 0.506 516 H N 1.061 120.052 119.070 -0.130 0.000 2.801 516 H HA 0.451 5.006 4.556 -0.001 0.000 0.377 516 H C -0.535 174.640 175.328 -0.255 0.000 1.304 516 H CA 1.073 56.915 56.048 -0.344 0.000 1.451 516 H CB 0.975 30.241 29.762 -0.828 0.000 1.474 516 H HN 0.289 nan 8.280 nan 0.000 0.620 517 D N 1.103 121.409 120.400 -0.157 0.000 2.378 517 D HA 0.164 4.803 4.640 -0.001 0.000 0.265 517 D C -1.150 175.169 176.300 0.032 0.000 1.229 517 D CA -0.433 53.574 54.000 0.012 0.000 0.914 517 D CB -0.482 40.382 40.800 0.106 0.000 1.140 517 D HN 0.113 nan 8.370 nan 0.000 0.516 518 F N 1.684 121.752 119.950 0.197 0.000 2.410 518 F HA 0.388 4.914 4.527 -0.001 0.000 0.348 518 F C 0.996 176.975 175.800 0.299 0.000 1.106 518 F CA -0.072 58.058 58.000 0.216 0.000 1.163 518 F CB 1.164 40.248 39.000 0.141 0.000 1.129 518 F HN 0.111 nan 8.300 nan 0.000 0.516 519 Q N 3.182 123.303 119.800 0.535 0.000 2.365 519 Q HA 0.438 4.778 4.340 -0.001 0.000 0.269 519 Q C -0.600 175.604 176.000 0.339 0.000 1.061 519 Q CA -1.082 54.968 55.803 0.412 0.000 0.816 519 Q CB 2.741 31.658 28.738 0.298 0.000 1.325 519 Q HN 0.554 nan 8.270 nan 0.000 0.446 520 M N 2.315 121.983 119.600 0.113 0.000 2.286 520 M HA -0.026 4.453 4.480 -0.001 0.000 0.365 520 M C -0.858 175.536 176.300 0.158 0.000 1.443 520 M CA 1.173 56.350 55.300 -0.205 0.000 0.951 520 M CB -0.072 32.394 32.600 -0.223 0.000 1.961 520 M HN 0.495 nan 8.290 nan 0.000 0.468 521 F N 1.211 121.104 119.950 -0.095 0.000 2.613 521 F HA 0.396 4.923 4.527 -0.001 0.000 0.310 521 F C -0.606 174.924 175.800 -0.449 0.000 1.085 521 F CA -0.622 57.230 58.000 -0.247 0.000 0.945 521 F CB 2.019 40.727 39.000 -0.487 0.000 1.298 521 F HN 0.307 nan 8.300 nan 0.000 0.455 522 S N 4.231 119.210 115.700 -1.202 0.000 2.520 522 S HA 0.488 4.957 4.470 -0.001 0.000 0.324 522 S C -1.006 173.202 174.600 -0.653 0.000 1.069 522 S CA -0.338 57.321 58.200 -0.903 0.000 1.121 522 S CB -0.081 62.483 63.200 -1.059 0.000 0.971 522 S HN 0.369 nan 8.310 nan 0.000 0.463 523 F N 2.084 122.011 119.950 -0.038 0.000 2.410 523 F HA 0.298 4.824 4.527 -0.001 0.000 0.348 523 F C 1.264 177.073 175.800 0.014 0.000 1.106 523 F CA -0.433 57.636 58.000 0.115 0.000 1.163 523 F CB 0.886 39.967 39.000 0.135 0.000 1.129 523 F HN 0.438 nan 8.300 nan 0.000 0.516 524 E N 1.759 122.067 120.200 0.181 0.000 2.736 524 E HA 0.155 4.505 4.350 -0.001 0.000 0.208 524 E C -0.789 175.872 176.600 0.102 0.000 0.996 524 E CA -0.125 56.328 56.400 0.087 0.000 1.104 524 E CB 0.387 30.096 29.700 0.015 0.000 1.111 524 E HN 0.637 nan 8.360 nan 0.000 0.455 525 E N -0.843 119.442 120.200 0.141 0.000 2.388 525 E HA 0.138 4.488 4.350 -0.001 0.000 0.282 525 E C -1.036 175.615 176.600 0.086 0.000 1.026 525 E CA -0.660 55.802 56.400 0.103 0.000 0.820 525 E CB 1.082 30.852 29.700 0.116 0.000 1.226 525 E HN 0.030 nan 8.360 nan 0.000 0.432 526 T N 2.034 116.614 114.554 0.042 0.000 2.853 526 T HA 0.337 4.686 4.350 -0.001 0.000 0.298 526 T C -0.652 174.029 174.700 -0.031 0.000 0.978 526 T CA 0.568 62.675 62.100 0.011 0.000 1.152 526 T CB 0.241 69.114 68.868 0.009 0.000 0.914 526 T HN 0.404 nan 8.240 nan 0.000 0.539 527 T N 4.337 118.832 114.554 -0.098 0.000 2.952 527 T HA 0.563 4.912 4.350 -0.001 0.000 0.305 527 T C -0.544 174.008 174.700 -0.246 0.000 1.064 527 T CA -0.931 61.037 62.100 -0.220 0.000 1.008 527 T CB 1.661 70.236 68.868 -0.489 0.000 1.078 527 T HN 0.807 nan 8.240 nan 0.000 0.459 528 S N 0.396 115.972 115.700 -0.206 0.000 2.664 528 S HA 0.618 5.087 4.470 -0.001 0.000 0.304 528 S C 0.166 174.645 174.600 -0.202 0.000 1.099 528 S CA -0.952 57.150 58.200 -0.164 0.000 1.003 528 S CB 1.189 64.344 63.200 -0.074 0.000 1.092 528 S HN 0.932 nan 8.310 nan 0.000 0.525 529 C N 1.990 121.206 119.300 -0.140 0.000 2.576 529 C HA 0.383 4.843 4.460 -0.001 0.000 0.401 529 C C 1.655 176.625 174.990 -0.033 0.000 1.314 529 C CA -0.348 58.602 59.018 -0.113 0.000 1.855 529 C CB -0.669 27.112 27.740 0.069 0.000 2.537 529 C HN 1.127 nan 8.230 nan 0.000 0.578 530 K N 3.419 123.797 120.400 -0.036 0.000 2.504 530 K HA -0.009 4.311 4.320 -0.001 0.000 0.195 530 K C 1.630 178.243 176.600 0.022 0.000 1.036 530 K CA 1.238 57.525 56.287 -0.000 0.000 0.984 530 K CB 0.090 32.599 32.500 0.015 0.000 0.788 530 K HN 0.873 nan 8.250 nan 0.000 0.488 531 A N -0.048 122.786 122.820 0.023 0.000 1.920 531 A HA -0.059 4.260 4.320 -0.001 0.000 0.209 531 A C 2.231 179.831 177.584 0.028 0.000 1.229 531 A CA 0.757 52.812 52.037 0.030 0.000 0.671 531 A CB -0.407 18.606 19.000 0.023 0.000 0.886 531 A HN 0.584 nan 8.150 nan 0.000 0.461 532 C N -3.506 115.819 119.300 0.042 0.000 2.700 532 C HA 0.502 4.961 4.460 -0.001 0.000 0.297 532 C C 1.471 176.478 174.990 0.029 0.000 1.293 532 C CA 0.880 59.913 59.018 0.026 0.000 1.756 532 C CB -0.151 27.593 27.740 0.007 0.000 2.210 532 C HN 0.684 nan 8.230 nan 0.000 0.553 533 Q N -1.545 118.283 119.800 0.048 0.000 2.360 533 Q HA -0.163 4.177 4.340 -0.001 0.000 0.192 533 Q C 0.182 176.204 176.000 0.036 0.000 0.615 533 Q CA 0.919 56.739 55.803 0.028 0.000 1.355 533 Q CB -0.977 27.768 28.738 0.012 0.000 1.324 533 Q HN 0.671 nan 8.270 nan 0.000 0.885 534 M N 0.413 120.053 119.600 0.066 0.000 2.036 534 M HA 0.279 4.758 4.480 -0.001 0.000 0.276 534 M C 0.728 177.102 176.300 0.124 0.000 1.262 534 M CA 0.200 55.543 55.300 0.072 0.000 1.097 534 M CB -0.170 32.447 32.600 0.028 0.000 1.386 534 M HN 0.254 nan 8.290 nan 0.000 0.482 535 L N 0.687 121.971 121.223 0.102 0.000 2.418 535 L HA 0.232 4.571 4.340 -0.001 0.000 0.265 535 L C -0.428 176.508 176.870 0.110 0.000 1.143 535 L CA -0.822 54.048 54.840 0.050 0.000 0.809 535 L CB 0.427 42.503 42.059 0.028 0.000 1.124 535 L HN 0.319 nan 8.230 nan 0.000 0.456 536 L N 3.556 124.693 121.223 -0.145 0.000 2.410 536 L HA 0.207 4.546 4.340 -0.001 0.000 0.273 536 L C 0.207 177.070 176.870 -0.013 0.000 1.152 536 L CA 0.471 55.190 54.840 -0.201 0.000 0.855 536 L CB 0.120 41.948 42.059 -0.384 0.000 1.129 536 L HN 0.418 nan 8.230 nan 0.000 0.463 537 R N 3.051 123.594 120.500 0.071 0.000 2.294 537 R HA 0.778 5.118 4.340 -0.001 0.000 0.319 537 R C 0.214 176.564 176.300 0.083 0.000 0.984 537 R CA -0.154 55.995 56.100 0.082 0.000 0.861 537 R CB 1.373 31.731 30.300 0.097 0.000 1.104 537 R HN 0.829 nan 8.270 nan 0.000 0.451 538 G N 0.683 109.531 108.800 0.080 0.000 2.422 538 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.607 538 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.607 538 G C 0.152 175.114 174.900 0.102 0.000 1.270 538 G CA -0.169 44.988 45.100 0.094 0.000 0.992 538 G HN 0.517 nan 8.290 nan 0.000 0.499 539 T N -2.933 111.694 114.554 0.122 0.000 3.085 539 T HA 0.583 4.933 4.350 -0.001 0.000 0.264 539 T C -0.078 174.732 174.700 0.183 0.000 1.019 539 T CA 0.914 63.083 62.100 0.115 0.000 0.910 539 T CB 0.222 69.130 68.868 0.067 0.000 1.059 539 T HN 1.775 nan 8.240 nan 0.000 0.542 540 F N 1.634 121.576 119.950 -0.014 0.000 2.787 540 F HA 0.453 4.980 4.527 -0.001 0.000 0.340 540 F C -1.507 174.313 175.800 0.034 0.000 1.232 540 F CA -2.249 55.718 58.000 -0.055 0.000 1.051 540 F CB 0.584 39.577 39.000 -0.013 0.000 1.330 540 F HN 0.163 nan 8.300 nan 0.000 0.522 541 Y N 4.463 124.545 120.300 -0.364 0.000 2.988 541 Y HA -0.281 4.269 4.550 -0.001 0.000 0.193 541 Y C 1.138 176.923 175.900 -0.192 0.000 1.388 541 Y CA 1.156 59.008 58.100 -0.412 0.000 0.904 541 Y CB -1.303 36.725 38.460 -0.721 0.000 1.297 541 Y HN 0.676 nan 8.280 nan 0.000 0.432 542 Q N -0.020 119.843 119.800 0.105 0.000 2.269 542 Q HA 0.314 4.653 4.340 -0.001 0.000 0.201 542 Q C 1.790 177.861 176.000 0.118 0.000 0.946 542 Q CA 1.096 56.973 55.803 0.124 0.000 0.877 542 Q CB 0.474 29.296 28.738 0.140 0.000 0.963 542 Q HN 0.746 nan 8.270 nan 0.000 0.472 543 G N -1.904 106.991 108.800 0.157 0.000 2.725 543 G HA2 0.318 4.278 3.960 -0.001 0.000 0.098 543 G HA3 0.318 4.278 3.960 -0.001 0.000 0.098 543 G C -1.680 173.184 174.900 -0.061 0.000 1.188 543 G CA -0.738 44.433 45.100 0.117 0.000 1.237 543 G HN 0.017 nan 8.290 nan 0.000 0.596 544 Y N -0.042 120.437 120.300 0.299 0.000 2.492 544 Y HA 0.792 5.341 4.550 -0.001 0.000 0.346 544 Y C 0.172 176.300 175.900 0.380 0.000 0.997 544 Y CA -0.709 57.555 58.100 0.273 0.000 1.025 544 Y CB 2.603 41.091 38.460 0.047 0.000 1.263 544 Y HN 0.585 nan 8.280 nan 0.000 0.454 545 R N 1.246 122.005 120.500 0.431 0.000 2.740 545 R HA 0.680 5.019 4.340 -0.001 0.000 0.282 545 R C -1.484 174.986 176.300 0.284 0.000 0.969 545 R CA -0.579 55.652 56.100 0.220 0.000 0.918 545 R CB 1.370 31.356 30.300 -0.522 0.000 1.175 545 R HN 0.865 nan 8.270 nan 0.000 0.464 546 C N 4.187 123.541 119.300 0.090 0.000 2.373 546 C HA 0.185 4.644 4.460 -0.001 0.000 0.354 546 C C 1.566 176.531 174.990 -0.042 0.000 1.249 546 C CA -0.329 58.579 59.018 -0.184 0.000 1.784 546 C CB -0.606 26.851 27.740 -0.472 0.000 2.408 546 C HN 1.081 nan 8.230 nan 0.000 0.542 547 H N 3.901 122.938 119.070 -0.055 0.000 2.518 547 H HA -0.055 4.500 4.556 -0.001 0.000 0.292 547 H C 1.892 177.204 175.328 -0.027 0.000 1.068 547 H CA 2.116 58.153 56.048 -0.017 0.000 1.275 547 H CB 0.213 29.992 29.762 0.029 0.000 1.375 547 H HN 0.804 nan 8.280 nan 0.000 0.563 548 R N -1.669 118.727 120.500 -0.173 0.000 2.119 548 R HA 0.131 4.470 4.340 -0.001 0.000 0.202 548 R C 2.453 178.680 176.300 -0.121 0.000 1.114 548 R CA 0.879 56.862 56.100 -0.196 0.000 1.089 548 R CB -0.359 29.871 30.300 -0.116 0.000 1.000 548 R HN 0.242 nan 8.270 nan 0.000 0.487 549 C N 1.134 120.396 119.300 -0.065 0.000 2.435 549 C HA -0.033 4.426 4.460 -0.001 0.000 0.279 549 C C 1.018 175.985 174.990 -0.038 0.000 1.321 549 C CA 0.504 59.508 59.018 -0.024 0.000 1.752 549 C CB -0.591 27.166 27.740 0.029 0.000 1.959 549 C HN 0.612 nan 8.230 nan 0.000 0.500 550 R N -1.167 119.295 120.500 -0.063 0.000 3.531 550 R HA -0.139 4.200 4.340 -0.001 0.000 0.280 550 R C -0.204 176.089 176.300 -0.010 0.000 1.130 550 R CA 0.662 56.725 56.100 -0.062 0.000 0.757 550 R CB -3.175 27.088 30.300 -0.063 0.000 1.218 550 R HN 1.283 nan 8.270 nan 0.000 0.454 551 A N -0.177 122.650 122.820 0.013 0.000 2.302 551 A HA 0.779 5.098 4.320 -0.001 0.000 0.285 551 A C 0.427 178.119 177.584 0.180 0.000 1.105 551 A CA 0.041 52.117 52.037 0.066 0.000 0.816 551 A CB 1.308 20.324 19.000 0.027 0.000 1.067 551 A HN 0.823 nan 8.150 nan 0.000 0.489 552 S N -0.239 115.528 115.700 0.111 0.000 2.482 552 S HA 0.817 5.287 4.470 -0.001 0.000 0.303 552 S C -0.319 174.249 174.600 -0.054 0.000 1.091 552 S CA 0.038 58.277 58.200 0.065 0.000 1.057 552 S CB 1.605 64.649 63.200 -0.261 0.000 1.031 552 S HN 1.638 nan 8.310 nan 0.000 0.485 553 A N 2.013 124.788 122.820 -0.075 0.000 2.605 553 A HA 0.664 4.983 4.320 -0.001 0.000 0.294 553 A C -1.391 176.111 177.584 -0.137 0.000 1.062 553 A CA -0.919 51.009 52.037 -0.181 0.000 0.682 553 A CB 0.496 19.306 19.000 -0.317 0.000 1.278 553 A HN 0.874 nan 8.150 nan 0.000 0.410 554 H N 0.736 119.781 119.070 -0.042 0.000 2.679 554 H HA 0.308 4.863 4.556 -0.001 0.000 0.369 554 H C 1.374 176.695 175.328 -0.011 0.000 1.178 554 H CA 0.704 56.766 56.048 0.023 0.000 1.419 554 H CB 0.844 30.598 29.762 -0.012 0.000 1.458 554 H HN 0.841 nan 8.280 nan 0.000 0.605 555 K N 1.132 121.661 120.400 0.214 0.000 2.074 555 K HA -0.233 4.087 4.320 -0.001 0.000 0.209 555 K C 0.864 177.395 176.600 -0.115 0.000 1.048 555 K CA 2.092 58.366 56.287 -0.022 0.000 0.926 555 K CB 0.119 32.704 32.500 0.141 0.000 0.713 555 K HN 0.666 nan 8.250 nan 0.000 0.444 556 E N -0.865 119.322 120.200 -0.021 0.000 2.502 556 E HA -0.001 4.348 4.350 -0.001 0.000 0.194 556 E C 0.861 177.424 176.600 -0.062 0.000 1.062 556 E CA 0.470 56.841 56.400 -0.048 0.000 0.867 556 E CB 0.142 29.818 29.700 -0.041 0.000 0.888 556 E HN 0.264 nan 8.360 nan 0.000 0.510 557 C N 0.322 119.582 119.300 -0.067 0.000 3.104 557 C HA 0.336 4.795 4.460 -0.001 0.000 0.284 557 C C 1.819 176.726 174.990 -0.138 0.000 1.326 557 C CA -0.449 58.531 59.018 -0.063 0.000 1.725 557 C CB -0.848 26.904 27.740 0.021 0.000 2.156 557 C HN 0.450 nan 8.230 nan 0.000 0.638 558 L N 1.135 122.214 121.223 -0.239 0.000 2.027 558 L HA 0.009 4.349 4.340 -0.001 0.000 0.206 558 L C 2.729 179.569 176.870 -0.050 0.000 1.074 558 L CA 1.946 56.566 54.840 -0.366 0.000 0.745 558 L CB -1.080 40.687 42.059 -0.486 0.000 0.898 558 L HN 0.500 nan 8.230 nan 0.000 0.433 559 G N -0.492 108.302 108.800 -0.010 0.000 2.501 559 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.220 559 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.220 559 G C 1.739 176.681 174.900 0.071 0.000 1.114 559 G CA 0.352 45.487 45.100 0.059 0.000 0.757 559 G HN 0.261 nan 8.290 nan 0.000 0.559 560 R N -0.550 119.975 120.500 0.042 0.000 2.362 560 R HA 0.250 4.590 4.340 -0.001 0.000 0.227 560 R C 0.121 176.469 176.300 0.080 0.000 0.905 560 R CA -0.199 55.929 56.100 0.048 0.000 1.067 560 R CB 0.365 30.676 30.300 0.017 0.000 1.078 560 R HN 0.159 nan 8.270 nan 0.000 0.516 561 V N 3.552 123.538 119.914 0.121 0.000 2.572 561 V HA 0.139 4.259 4.120 -0.001 0.000 0.291 561 V C -1.993 174.262 176.094 0.268 0.000 1.039 561 V CA -1.524 60.877 62.300 0.169 0.000 1.055 561 V CB 0.913 32.832 31.823 0.160 0.000 0.969 561 V HN 0.146 nan 8.190 nan 0.000 0.482 562 P HA 0.076 nan 4.420 nan 0.000 0.266 562 P C -2.456 175.014 177.300 0.284 0.000 1.186 562 P CA -0.678 62.532 63.100 0.183 0.000 0.767 562 P CB -0.272 31.501 31.700 0.121 0.000 0.820 563 P HA 0.012 nan 4.420 nan 0.000 0.271 563 P C -0.131 177.105 177.300 -0.107 0.000 1.218 563 P CA -0.134 62.909 63.100 -0.095 0.000 0.780 563 P CB 0.341 31.993 31.700 -0.081 0.000 0.901 564 C N 0.893 119.982 119.300 -0.351 0.000 2.365 564 C HA 0.979 5.439 4.460 -0.001 0.000 0.374 564 C C 0.752 175.688 174.990 -0.090 0.000 1.318 564 C CA -0.145 58.807 59.018 -0.110 0.000 2.239 564 C CB 0.482 28.187 27.740 -0.058 0.000 2.144 564 C HN 0.701 nan 8.230 nan 0.000 0.581 565 G N 0.000 108.773 108.800 -0.045 0.000 5.446 565 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 565 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 565 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 565 G HN 0.000 nan 8.290 nan 0.000 0.925