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 3ngq_1_A DATA FIRST_RESID 169 DATA SEQUENCE LPPRPWITLK ERDXXLPSAS FTVMCYNVLC DKYATRQLYG YCPSWALNWE DATA SEQUENCE YRKKGIMEEI VNCDADIISL QEVETEQYFT LFLPALKERG YDGFFSPKSR DATA SEQUENCE AKIMSEQERK HVDGCAIFFK TEKFTLVQKH TVEFNQVAMA NSDGSEAMLN DATA SEQUENCE RVMTKDNIGV AVVLEVHKEL FXXXXXXXXX XXKQLLIVAN AHMHWDPEYS DATA SEQUENCE DVKLIQTMMF VSEVKNILEK XXXXXXXXXX XXXSIPLVLC ADLNSLPDSG DATA SEQUENCE VVEYLSNGGV ADNHKDFKXX XXXECLMNFS CXXXXXXXEG RITHGFQLKS DATA SEQUENCE AYENNLMPYT NYTFDFKGVI DYIFYSKTHM NVEGVLGPLD PQWLVENNIT DATA SEQUENCE GCPHPHIPSD HFSLLTQLEL HPP 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 169 L HA 0.000 nan 4.340 nan 0.000 0.249 169 L C 0.000 176.532 176.870 -0.563 0.000 1.165 169 L CA 0.000 54.398 54.840 -0.737 0.000 0.813 169 L CB 0.000 41.776 42.059 -0.471 0.000 0.961 170 P HA 0.459 nan 4.420 nan 0.000 0.276 170 P C -2.556 174.568 177.300 -0.294 0.000 1.235 170 P CA -1.008 61.872 63.100 -0.367 0.000 0.772 170 P CB -0.170 31.340 31.700 -0.317 0.000 0.871 171 P HA 0.104 nan 4.420 nan 0.000 0.266 171 P C 0.374 177.606 177.300 -0.113 0.000 1.193 171 P CA 0.193 63.216 63.100 -0.128 0.000 0.770 171 P CB 0.521 32.173 31.700 -0.080 0.000 0.836 172 R N 3.285 123.732 120.500 -0.089 0.000 2.539 172 R HA 0.250 4.587 4.340 -0.004 0.000 0.275 172 R C -1.930 174.362 176.300 -0.013 0.000 1.077 172 R CA -1.286 54.769 56.100 -0.075 0.000 1.097 172 R CB 0.065 30.320 30.300 -0.075 0.000 1.018 172 R HN 0.440 nan 8.270 nan 0.000 0.483 173 P HA 0.010 nan 4.420 nan 0.000 0.287 173 P C -0.714 176.618 177.300 0.054 0.000 1.281 173 P CA -0.397 62.715 63.100 0.019 0.000 0.781 173 P CB 0.587 32.270 31.700 -0.028 0.000 0.903 174 W N 5.742 127.004 121.300 -0.063 0.000 2.251 174 W HA 0.189 4.847 4.660 -0.004 0.000 0.327 174 W C -0.924 175.552 176.519 -0.071 0.000 1.361 174 W CA -0.019 57.287 57.345 -0.066 0.000 1.234 174 W CB 0.427 29.850 29.460 -0.062 0.000 1.212 174 W HN 0.286 nan 8.180 nan 0.000 0.557 175 I N 6.035 126.162 120.570 -0.739 0.000 2.330 175 I HA 0.072 4.240 4.170 -0.004 0.000 0.289 175 I C 0.468 176.277 176.117 -0.514 0.000 1.001 175 I CA -0.398 60.621 61.300 -0.469 0.000 1.193 175 I CB 1.522 39.276 38.000 -0.409 0.000 1.345 175 I HN 0.102 nan 8.210 nan 0.000 0.461 176 T N 7.001 121.498 114.554 -0.094 0.000 2.832 176 T HA 0.326 4.674 4.350 -0.004 0.000 0.296 176 T C 1.075 175.744 174.700 -0.053 0.000 0.968 176 T CA -0.031 62.097 62.100 0.047 0.000 1.107 176 T CB 1.015 69.967 68.868 0.140 0.000 0.916 176 T HN 0.456 nan 8.240 nan 0.000 0.517 177 L N 2.488 123.675 121.223 -0.059 0.000 2.575 177 L HA 0.438 4.776 4.340 -0.004 0.000 0.228 177 L C 0.835 177.689 176.870 -0.027 0.000 1.075 177 L CA 0.230 55.027 54.840 -0.073 0.000 0.867 177 L CB 0.346 42.332 42.059 -0.122 0.000 1.097 177 L HN 0.456 nan 8.230 nan 0.000 0.485 178 K N 0.329 120.728 120.400 -0.002 0.000 2.610 178 K HA 0.169 4.487 4.320 -0.004 0.000 0.267 178 K C -1.334 175.281 176.600 0.025 0.000 0.943 178 K CA -0.567 55.726 56.287 0.011 0.000 0.862 178 K CB 2.060 34.566 32.500 0.010 0.000 1.376 178 K HN -0.289 nan 8.250 nan 0.000 0.412 179 E N 1.831 122.047 120.200 0.027 0.000 2.398 179 E HA 0.117 4.465 4.350 -0.004 0.000 0.263 179 E C -0.310 176.308 176.600 0.029 0.000 1.046 179 E CA -0.103 56.313 56.400 0.028 0.000 0.908 179 E CB 0.605 30.320 29.700 0.024 0.000 0.963 179 E HN 0.362 nan 8.360 nan 0.000 0.431 180 R N 2.931 123.444 120.500 0.021 0.000 2.811 180 R HA 0.031 4.369 4.340 -0.004 0.000 0.265 180 R C -0.260 176.064 176.300 0.040 0.000 1.026 180 R CA 0.836 56.947 56.100 0.018 0.000 1.142 180 R CB 0.056 30.355 30.300 -0.001 0.000 1.027 180 R HN 0.783 nan 8.270 nan 0.000 0.465 185 P HA 0.683 nan 4.420 nan 0.000 0.290 185 P C -1.228 176.284 177.300 0.353 0.000 1.276 185 P CA -0.404 62.835 63.100 0.232 0.000 0.808 185 P CB 1.697 33.503 31.700 0.176 0.000 0.966 186 S N 0.815 116.692 115.700 0.295 0.000 2.567 186 S HA 0.788 5.255 4.470 -0.004 0.000 0.270 186 S C -1.284 173.290 174.600 -0.043 0.000 1.152 186 S CA -0.973 57.317 58.200 0.150 0.000 0.835 186 S CB 1.301 64.307 63.200 -0.323 0.000 1.115 186 S HN 0.639 nan 8.310 nan 0.000 0.459 187 A N 0.848 123.462 122.820 -0.345 0.000 2.337 187 A HA 0.877 5.195 4.320 -0.004 0.000 0.329 187 A C -0.089 177.410 177.584 -0.141 0.000 1.146 187 A CA -0.688 51.056 52.037 -0.489 0.000 0.800 187 A CB 1.595 19.925 19.000 -1.117 0.000 1.220 187 A HN 1.110 nan 8.150 nan 0.000 0.472 188 S N 0.868 116.526 115.700 -0.071 0.000 2.489 188 S HA 0.869 5.337 4.470 -0.004 0.000 0.291 188 S C -0.745 173.952 174.600 0.162 0.000 1.151 188 S CA -0.438 57.754 58.200 -0.013 0.000 1.082 188 S CB 0.050 63.217 63.200 -0.055 0.000 1.019 188 S HN 1.218 nan 8.310 nan 0.000 0.492 189 F N 0.436 120.373 119.950 -0.022 0.000 2.741 189 F HA 0.731 5.256 4.527 -0.004 0.000 0.313 189 F C -0.625 175.224 175.800 0.082 0.000 1.153 189 F CA -1.023 57.010 58.000 0.055 0.000 0.931 189 F CB 1.066 40.172 39.000 0.177 0.000 1.335 189 F HN 0.462 nan 8.300 nan 0.000 0.460 190 T N -0.100 114.551 114.554 0.162 0.000 2.855 190 T HA 0.803 5.150 4.350 -0.004 0.000 0.281 190 T C -1.260 173.568 174.700 0.213 0.000 1.007 190 T CA -0.828 61.332 62.100 0.100 0.000 1.009 190 T CB 1.679 70.626 68.868 0.131 0.000 0.983 190 T HN 0.727 nan 8.240 nan 0.000 0.455 191 V N 3.716 123.723 119.914 0.154 0.000 2.531 191 V HA 0.524 4.641 4.120 -0.004 0.000 0.301 191 V C -0.343 175.868 176.094 0.194 0.000 1.034 191 V CA -0.895 61.530 62.300 0.208 0.000 0.865 191 V CB 1.841 33.777 31.823 0.189 0.000 0.995 191 V HN 1.050 nan 8.190 nan 0.000 0.424 192 M N 5.009 124.730 119.600 0.202 0.000 2.336 192 M HA 0.628 5.105 4.480 -0.004 0.000 0.342 192 M C -1.162 175.250 176.300 0.187 0.000 1.128 192 M CA -0.234 55.171 55.300 0.176 0.000 1.016 192 M CB 1.294 33.983 32.600 0.148 0.000 1.665 192 M HN 0.780 nan 8.290 nan 0.000 0.445 193 C N 6.405 125.813 119.300 0.180 0.000 2.364 193 C HA 0.700 5.158 4.460 -0.004 0.000 0.324 193 C C -1.821 173.307 174.990 0.230 0.000 1.234 193 C CA -0.272 58.856 59.018 0.184 0.000 1.417 193 C CB 0.734 28.573 27.740 0.165 0.000 2.101 193 C HN 0.852 nan 8.230 nan 0.000 0.466 194 Y N 6.305 126.623 120.300 0.031 0.000 2.362 194 Y HA 0.433 4.981 4.550 -0.004 0.000 0.326 194 Y C -0.758 175.103 175.900 -0.065 0.000 1.083 194 Y CA -0.793 57.313 58.100 0.011 0.000 1.073 194 Y CB 0.969 39.456 38.460 0.044 0.000 1.211 194 Y HN 0.783 nan 8.280 nan 0.000 0.433 195 N N 4.636 123.185 118.700 -0.252 0.000 2.414 195 N HA 0.176 4.914 4.740 -0.004 0.000 0.256 195 N C 0.695 175.821 175.510 -0.640 0.000 1.029 195 N CA 0.148 52.887 53.050 -0.518 0.000 0.948 195 N CB 1.609 39.567 38.487 -0.882 0.000 1.102 195 N HN 0.626 nan 8.380 nan 0.000 0.496 196 V N 2.824 122.406 119.914 -0.552 0.000 3.461 196 V HA 0.193 4.311 4.120 -0.004 0.000 0.267 196 V C 0.846 176.881 176.094 -0.098 0.000 1.186 196 V CA -0.033 61.998 62.300 -0.449 0.000 1.154 196 V CB -1.277 30.477 31.823 -0.114 0.000 0.802 196 V HN 0.627 nan 8.190 nan 0.000 0.474 197 L N 1.415 122.595 121.223 -0.073 0.000 2.932 197 L HA -0.151 4.186 4.340 -0.004 0.000 0.604 197 L C 0.209 177.136 176.870 0.094 0.000 1.002 197 L CA 0.390 55.258 54.840 0.046 0.000 1.316 197 L CB -1.648 40.424 42.059 0.021 0.000 1.668 197 L HN 0.845 nan 8.230 nan 0.000 0.803 198 C N 1.650 120.980 119.300 0.050 0.000 2.700 198 C HA 0.433 4.891 4.460 -0.004 0.000 0.397 198 C C 1.898 176.808 174.990 -0.134 0.000 1.301 198 C CA 0.130 59.081 59.018 -0.111 0.000 2.219 198 C CB 0.865 28.524 27.740 -0.135 0.000 2.699 198 C HN 0.996 nan 8.230 nan 0.000 0.669 199 D N 0.763 120.954 120.400 -0.348 0.000 2.123 199 D HA -0.213 4.424 4.640 -0.004 0.000 0.196 199 D C 2.091 178.292 176.300 -0.165 0.000 0.992 199 D CA 2.003 55.877 54.000 -0.211 0.000 0.833 199 D CB -0.275 40.313 40.800 -0.353 0.000 0.954 199 D HN 0.816 nan 8.370 nan 0.000 0.455 200 K N -1.302 118.921 120.400 -0.295 0.000 2.113 200 K HA -0.212 4.106 4.320 -0.004 0.000 0.208 200 K C 1.029 177.412 176.600 -0.361 0.000 1.047 200 K CA 1.296 57.323 56.287 -0.432 0.000 0.928 200 K CB -0.176 31.876 32.500 -0.747 0.000 0.716 200 K HN 0.286 nan 8.250 nan 0.000 0.446 201 Y N -0.852 119.438 120.300 -0.017 0.000 2.467 201 Y HA 0.346 4.894 4.550 -0.004 0.000 0.250 201 Y C 0.439 176.417 175.900 0.130 0.000 1.155 201 Y CA -0.392 57.714 58.100 0.010 0.000 1.249 201 Y CB 0.482 38.937 38.460 -0.008 0.000 1.146 201 Y HN 0.004 nan 8.280 nan 0.000 0.524 202 A N 1.538 124.487 122.820 0.215 0.000 2.990 202 A HA 0.402 4.720 4.320 -0.004 0.000 0.282 202 A C 0.554 178.244 177.584 0.177 0.000 1.688 202 A CA -0.016 52.149 52.037 0.213 0.000 1.391 202 A CB -1.264 17.787 19.000 0.084 0.000 1.112 202 A HN 0.239 nan 8.150 nan 0.000 0.588 203 T N -1.925 112.761 114.554 0.220 0.000 2.918 203 T HA 0.456 4.804 4.350 -0.004 0.000 0.286 203 T C 1.052 175.771 174.700 0.032 0.000 1.026 203 T CA -0.907 61.238 62.100 0.074 0.000 1.031 203 T CB 1.299 70.175 68.868 0.013 0.000 1.046 203 T HN 0.376 nan 8.240 nan 0.000 0.479 204 R N 0.544 121.028 120.500 -0.027 0.000 2.120 204 R HA -0.075 4.262 4.340 -0.004 0.000 0.234 204 R C 2.334 178.566 176.300 -0.113 0.000 1.123 204 R CA 1.167 57.221 56.100 -0.075 0.000 0.975 204 R CB -0.494 29.766 30.300 -0.066 0.000 0.866 204 R HN 0.697 nan 8.270 nan 0.000 0.446 205 Q N 0.434 120.172 119.800 -0.103 0.000 2.050 205 Q HA -0.077 4.261 4.340 -0.004 0.000 0.202 205 Q C 2.335 178.208 176.000 -0.211 0.000 0.980 205 Q CA 1.203 56.929 55.803 -0.128 0.000 0.840 205 Q CB -0.207 28.470 28.738 -0.100 0.000 0.898 205 Q HN 0.360 nan 8.270 nan 0.000 0.424 206 L N -1.272 119.767 121.223 -0.305 0.000 2.209 206 L HA -0.074 4.264 4.340 -0.004 0.000 0.207 206 L C 0.311 176.659 176.870 -0.870 0.000 1.094 206 L CA 0.645 55.111 54.840 -0.623 0.000 0.790 206 L CB 0.174 41.739 42.059 -0.825 0.000 0.932 206 L HN 0.148 nan 8.230 nan 0.000 0.447 207 Y N -1.247 118.878 120.300 -0.292 0.000 2.495 207 Y HA 0.327 4.874 4.550 -0.004 0.000 0.362 207 Y C 1.208 176.695 175.900 -0.689 0.000 0.956 207 Y CA -0.718 56.993 58.100 -0.649 0.000 1.127 207 Y CB 0.305 38.467 38.460 -0.497 0.000 1.173 207 Y HN -0.128 nan 8.280 nan 0.000 0.639 208 G N -0.416 108.121 108.800 -0.438 0.000 2.744 208 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.211 208 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.211 208 G C 0.864 175.656 174.900 -0.180 0.000 1.143 208 G CA 0.453 45.413 45.100 -0.234 0.000 0.788 208 G HN 0.673 nan 8.290 nan 0.000 0.534 209 Y N -1.844 118.431 120.300 -0.042 0.000 2.457 209 Y HA 0.523 5.071 4.550 -0.004 0.000 0.263 209 Y C 0.819 176.693 175.900 -0.043 0.000 1.164 209 Y CA -2.174 55.894 58.100 -0.054 0.000 1.274 209 Y CB -1.002 37.428 38.460 -0.050 0.000 1.097 209 Y HN 0.052 nan 8.280 nan 0.000 0.523 210 C N 4.849 124.054 119.300 -0.159 0.000 2.351 210 C HA 0.622 5.080 4.460 -0.004 0.000 0.326 210 C C -2.435 172.401 174.990 -0.257 0.000 1.272 210 C CA -2.781 56.137 59.018 -0.166 0.000 1.650 210 C CB 0.599 28.226 27.740 -0.187 0.000 2.257 210 C HN 0.216 nan 8.230 nan 0.000 0.505 211 P HA 0.123 nan 4.420 nan 0.000 0.269 211 P C 0.590 177.627 177.300 -0.437 0.000 1.209 211 P CA 0.392 63.264 63.100 -0.380 0.000 0.776 211 P CB 0.703 32.080 31.700 -0.538 0.000 0.876 212 S N 1.532 117.107 115.700 -0.208 0.000 2.383 212 S HA -0.129 4.339 4.470 -0.004 0.000 0.229 212 S C 1.601 176.129 174.600 -0.120 0.000 1.030 212 S CA 1.200 59.326 58.200 -0.122 0.000 1.002 212 S CB -0.648 62.542 63.200 -0.017 0.000 0.829 212 S HN 0.705 nan 8.310 nan 0.000 0.467 213 W N 1.543 122.762 121.300 -0.135 0.000 2.425 213 W HA 0.166 4.823 4.660 -0.004 0.000 0.277 213 W C 1.859 178.175 176.519 -0.338 0.000 1.231 213 W CA 0.775 58.002 57.345 -0.196 0.000 1.248 213 W CB -0.869 28.453 29.460 -0.229 0.000 1.117 213 W HN 0.286 nan 8.180 nan 0.000 0.568 214 A N 0.673 122.798 122.820 -1.157 0.000 2.072 214 A HA 0.089 4.407 4.320 -0.004 0.000 0.216 214 A C 2.005 179.401 177.584 -0.314 0.000 1.156 214 A CA 0.642 52.030 52.037 -1.081 0.000 0.701 214 A CB -0.512 17.663 19.000 -1.376 0.000 0.816 214 A HN 0.177 nan 8.150 nan 0.000 0.458 215 L N 0.037 121.113 121.223 -0.244 0.000 2.270 215 L HA 0.112 4.450 4.340 -0.004 0.000 0.210 215 L C 0.960 177.865 176.870 0.057 0.000 1.104 215 L CA 0.478 55.271 54.840 -0.077 0.000 0.804 215 L CB -1.026 40.981 42.059 -0.087 0.000 0.937 215 L HN 0.397 nan 8.230 nan 0.000 0.450 216 N N -0.277 118.465 118.700 0.069 0.000 2.356 216 N HA -0.237 4.501 4.740 -0.004 0.000 0.252 216 N C 1.085 176.741 175.510 0.243 0.000 1.241 216 N CA 0.287 53.430 53.050 0.155 0.000 0.861 216 N CB 0.356 38.934 38.487 0.151 0.000 1.075 216 N HN 0.389 nan 8.380 nan 0.000 0.461 217 W N 3.960 125.292 121.300 0.055 0.000 2.374 217 W HA -0.143 4.515 4.660 -0.004 0.000 0.288 217 W C 1.026 177.570 176.519 0.041 0.000 1.218 217 W CA 0.671 58.041 57.345 0.041 0.000 1.245 217 W CB 0.343 29.820 29.460 0.028 0.000 1.126 217 W HN 0.632 nan 8.180 nan 0.000 0.545 218 E N -0.229 120.034 120.200 0.105 0.000 2.110 218 E HA -0.252 4.096 4.350 -0.004 0.000 0.193 218 E C 1.611 178.181 176.600 -0.049 0.000 0.988 218 E CA 1.464 57.859 56.400 -0.008 0.000 0.804 218 E CB -1.077 28.672 29.700 0.082 0.000 0.745 218 E HN 0.493 nan 8.360 nan 0.000 0.458 219 Y N 1.495 121.752 120.300 -0.072 0.000 2.153 219 Y HA -0.048 4.500 4.550 -0.004 0.000 0.289 219 Y C 2.435 178.241 175.900 -0.157 0.000 1.119 219 Y CA 1.499 59.566 58.100 -0.056 0.000 1.116 219 Y CB -0.071 38.422 38.460 0.055 0.000 1.004 219 Y HN -0.163 nan 8.280 nan 0.000 0.501 220 R N 0.808 121.215 120.500 -0.155 0.000 2.120 220 R HA -0.162 4.175 4.340 -0.004 0.000 0.234 220 R C 2.218 178.169 176.300 -0.582 0.000 1.123 220 R CA 1.815 57.738 56.100 -0.296 0.000 0.975 220 R CB -0.298 29.957 30.300 -0.074 0.000 0.866 220 R HN 0.508 nan 8.270 nan 0.000 0.446 221 K N 0.813 120.634 120.400 -0.965 0.000 2.209 221 K HA -0.126 4.192 4.320 -0.004 0.000 0.204 221 K C 1.548 177.769 176.600 -0.632 0.000 1.048 221 K CA 1.249 56.831 56.287 -1.175 0.000 0.940 221 K CB -0.035 31.542 32.500 -1.537 0.000 0.729 221 K HN 0.059 nan 8.250 nan 0.000 0.451 222 K N 0.932 121.023 120.400 -0.515 0.000 2.002 222 K HA -0.077 4.240 4.320 -0.004 0.000 0.209 222 K C 2.473 178.900 176.600 -0.289 0.000 1.048 222 K CA 1.594 57.661 56.287 -0.365 0.000 0.930 222 K CB -0.498 31.796 32.500 -0.344 0.000 0.714 222 K HN 0.410 nan 8.250 nan 0.000 0.438 223 G N 1.243 109.857 108.800 -0.309 0.000 2.432 223 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.219 223 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.219 223 G C 1.506 176.361 174.900 -0.076 0.000 1.135 223 G CA 0.695 45.692 45.100 -0.171 0.000 0.767 223 G HN 0.128 nan 8.290 nan 0.000 0.550 224 I N 0.273 120.783 120.570 -0.100 0.000 2.233 224 I HA -0.096 4.071 4.170 -0.004 0.000 0.243 224 I C 2.773 178.932 176.117 0.069 0.000 1.093 224 I CA 0.704 62.056 61.300 0.086 0.000 1.380 224 I CB -0.085 37.951 38.000 0.061 0.000 1.067 224 I HN 0.059 nan 8.210 nan 0.000 0.413 225 M N -0.008 119.531 119.600 -0.101 0.000 2.213 225 M HA -0.224 4.254 4.480 -0.004 0.000 0.263 225 M C 2.196 178.448 176.300 -0.079 0.000 1.062 225 M CA 1.562 56.791 55.300 -0.118 0.000 1.105 225 M CB -1.208 31.253 32.600 -0.231 0.000 1.385 225 M HN 0.305 nan 8.290 nan 0.000 0.417 226 E N 0.247 120.397 120.200 -0.083 0.000 2.051 226 E HA -0.260 4.088 4.350 -0.004 0.000 0.192 226 E C 1.872 178.444 176.600 -0.047 0.000 0.991 226 E CA 1.577 57.937 56.400 -0.066 0.000 0.799 226 E CB 0.053 29.711 29.700 -0.071 0.000 0.748 226 E HN 0.420 nan 8.360 nan 0.000 0.449 227 E N 0.639 120.818 120.200 -0.035 0.000 2.097 227 E HA -0.197 4.151 4.350 -0.004 0.000 0.196 227 E C 1.903 178.451 176.600 -0.088 0.000 1.000 227 E CA 1.646 57.999 56.400 -0.079 0.000 0.804 227 E CB -0.225 29.392 29.700 -0.139 0.000 0.740 227 E HN 0.409 nan 8.360 nan 0.000 0.454 228 I N -0.721 119.835 120.570 -0.024 0.000 2.286 228 I HA -0.203 3.965 4.170 -0.004 0.000 0.245 228 I C 2.249 178.348 176.117 -0.029 0.000 1.104 228 I CA 0.522 61.810 61.300 -0.019 0.000 1.397 228 I CB -0.179 37.834 38.000 0.022 0.000 1.072 228 I HN 0.037 nan 8.210 nan 0.000 0.417 229 V N 1.374 121.268 119.914 -0.033 0.000 2.287 229 V HA -0.339 3.779 4.120 -0.004 0.000 0.248 229 V C 1.996 178.089 176.094 -0.001 0.000 1.053 229 V CA 2.477 64.768 62.300 -0.014 0.000 1.027 229 V CB -0.916 30.888 31.823 -0.032 0.000 0.646 229 V HN 0.491 nan 8.190 nan 0.000 0.447 230 N N -1.070 117.619 118.700 -0.019 0.000 2.166 230 N HA -0.188 4.550 4.740 -0.004 0.000 0.186 230 N C 1.777 177.284 175.510 -0.005 0.000 1.019 230 N CA 1.500 54.539 53.050 -0.019 0.000 0.856 230 N CB -0.265 38.202 38.487 -0.034 0.000 0.993 230 N HN 0.423 nan 8.380 nan 0.000 0.426 231 C N 0.528 119.827 119.300 -0.001 0.000 2.435 231 C HA -0.092 4.366 4.460 -0.004 0.000 0.279 231 C C 1.046 176.074 174.990 0.063 0.000 1.321 231 C CA 0.190 59.226 59.018 0.030 0.000 1.752 231 C CB -1.154 26.597 27.740 0.018 0.000 1.959 231 C HN 0.603 nan 8.230 nan 0.000 0.500 232 D N -0.148 120.300 120.400 0.080 0.000 2.701 232 D HA -0.151 4.486 4.640 -0.004 0.000 0.235 232 D C 0.191 176.600 176.300 0.183 0.000 1.155 232 D CA 0.530 54.609 54.000 0.132 0.000 0.649 232 D CB -0.664 40.174 40.800 0.064 0.000 1.050 232 D HN 0.627 nan 8.370 nan 0.000 0.425 233 A N 0.282 123.239 122.820 0.230 0.000 2.445 233 A HA 0.227 4.544 4.320 -0.004 0.000 0.242 233 A C 1.356 179.164 177.584 0.374 0.000 1.075 233 A CA 0.253 52.447 52.037 0.262 0.000 0.777 233 A CB 0.503 19.647 19.000 0.240 0.000 1.013 233 A HN 0.338 nan 8.150 nan 0.000 0.493 234 D N 0.445 121.053 120.400 0.346 0.000 2.149 234 D HA 0.006 4.644 4.640 -0.004 0.000 0.201 234 D C 0.208 176.794 176.300 0.478 0.000 0.972 234 D CA 1.544 55.785 54.000 0.403 0.000 0.835 234 D CB 0.076 41.185 40.800 0.515 0.000 0.966 234 D HN 0.517 nan 8.370 nan 0.000 0.476 235 I N 1.066 121.882 120.570 0.411 0.000 2.418 235 I HA 0.286 4.453 4.170 -0.004 0.000 0.287 235 I C -0.665 175.639 176.117 0.312 0.000 1.008 235 I CA -0.533 60.960 61.300 0.321 0.000 1.104 235 I CB 2.308 40.413 38.000 0.175 0.000 1.264 235 I HN -0.319 nan 8.210 nan 0.000 0.438 236 I N 4.963 125.725 120.570 0.320 0.000 2.406 236 I HA 0.333 4.500 4.170 -0.004 0.000 0.290 236 I C -0.253 176.029 176.117 0.275 0.000 0.999 236 I CA -0.192 61.267 61.300 0.264 0.000 1.124 236 I CB 1.943 40.053 38.000 0.183 0.000 1.289 236 I HN 0.406 nan 8.210 nan 0.000 0.441 237 S N 6.925 122.757 115.700 0.220 0.000 2.530 237 S HA 0.617 5.085 4.470 -0.004 0.000 0.322 237 S C -0.419 174.267 174.600 0.143 0.000 1.085 237 S CA -0.568 57.733 58.200 0.170 0.000 1.096 237 S CB 0.706 64.001 63.200 0.157 0.000 0.988 237 S HN 0.332 nan 8.310 nan 0.000 0.466 238 L N 3.268 124.551 121.223 0.099 0.000 2.325 238 L HA 0.571 4.909 4.340 -0.004 0.000 0.278 238 L C -0.375 176.457 176.870 -0.064 0.000 1.023 238 L CA -0.920 53.926 54.840 0.010 0.000 0.811 238 L CB 1.593 43.625 42.059 -0.045 0.000 1.249 238 L HN 0.467 nan 8.230 nan 0.000 0.431 239 Q N 0.717 120.434 119.800 -0.138 0.000 2.351 239 Q HA 0.383 4.720 4.340 -0.004 0.000 0.273 239 Q C -0.631 175.278 176.000 -0.152 0.000 1.077 239 Q CA -0.740 54.968 55.803 -0.158 0.000 0.843 239 Q CB 1.475 30.008 28.738 -0.341 0.000 1.367 239 Q HN 0.468 nan 8.270 nan 0.000 0.449 240 E N -1.207 118.985 120.200 -0.014 0.000 2.513 240 E HA -0.161 4.186 4.350 -0.004 0.000 0.257 240 E C -0.982 175.591 176.600 -0.046 0.000 1.098 240 E CA 0.136 56.550 56.400 0.022 0.000 0.752 240 E CB -1.771 27.944 29.700 0.025 0.000 1.324 240 E HN 0.254 nan 8.360 nan 0.000 0.403 241 V N 1.520 121.401 119.914 -0.056 0.000 2.455 241 V HA 0.053 4.171 4.120 -0.004 0.000 0.273 241 V C 0.934 177.014 176.094 -0.023 0.000 1.045 241 V CA 0.267 62.490 62.300 -0.128 0.000 0.976 241 V CB 1.158 32.850 31.823 -0.219 0.000 0.993 241 V HN 0.132 nan 8.190 nan 0.000 0.475 242 E N 3.044 123.188 120.200 -0.093 0.000 2.313 242 E HA 0.146 4.494 4.350 -0.004 0.000 0.276 242 E C 0.938 177.450 176.600 -0.147 0.000 1.031 242 E CA -0.181 56.153 56.400 -0.110 0.000 0.857 242 E CB 1.380 30.935 29.700 -0.242 0.000 1.040 242 E HN 0.724 nan 8.360 nan 0.000 0.408 243 T N 2.593 117.125 114.554 -0.037 0.000 2.564 243 T HA -0.304 4.044 4.350 -0.004 0.000 0.264 243 T C 1.588 176.292 174.700 0.006 0.000 1.100 243 T CA 1.962 64.044 62.100 -0.031 0.000 1.171 243 T CB -0.116 68.875 68.868 0.204 0.000 0.863 243 T HN 0.606 nan 8.240 nan 0.000 0.430 244 E N 0.049 120.232 120.200 -0.030 0.000 2.150 244 E HA -0.177 4.170 4.350 -0.004 0.000 0.193 244 E C 2.337 178.966 176.600 0.048 0.000 0.985 244 E CA 0.739 57.152 56.400 0.021 0.000 0.814 244 E CB 0.036 29.654 29.700 -0.137 0.000 0.752 244 E HN 0.386 nan 8.360 nan 0.000 0.466 245 Q N -0.418 119.383 119.800 0.001 0.000 2.167 245 Q HA -0.188 4.150 4.340 -0.004 0.000 0.202 245 Q C 1.854 177.986 176.000 0.220 0.000 0.970 245 Q CA 1.106 56.989 55.803 0.133 0.000 0.855 245 Q CB -0.613 28.269 28.738 0.240 0.000 0.911 245 Q HN 0.476 nan 8.270 nan 0.000 0.438 246 Y N 0.357 120.582 120.300 -0.125 0.000 2.128 246 Y HA -0.247 4.301 4.550 -0.003 0.000 0.284 246 Y C 1.740 177.471 175.900 -0.282 0.000 1.154 246 Y CA 1.611 59.496 58.100 -0.358 0.000 1.149 246 Y CB -0.435 37.239 38.460 -1.310 0.000 0.976 246 Y HN 0.002 nan 8.280 nan 0.000 0.505 247 F N -0.766 119.153 119.950 -0.052 0.000 2.416 247 F HA -0.052 4.472 4.527 -0.004 0.000 0.296 247 F C 2.420 178.168 175.800 -0.087 0.000 1.099 247 F CA 1.377 59.329 58.000 -0.080 0.000 1.427 247 F CB -0.305 38.717 39.000 0.036 0.000 1.079 247 F HN 0.145 nan 8.300 nan 0.000 0.536 248 T N -3.257 111.357 114.554 0.100 0.000 3.022 248 T HA 0.149 4.497 4.350 -0.004 0.000 0.250 248 T C 1.232 175.914 174.700 -0.031 0.000 1.060 248 T CA 0.407 62.533 62.100 0.043 0.000 1.013 248 T CB 0.182 69.079 68.868 0.049 0.000 0.982 248 T HN 0.199 nan 8.240 nan 0.000 0.508 249 L N -1.341 119.837 121.223 -0.075 0.000 2.862 249 L HA 0.558 4.895 4.340 -0.004 0.000 0.169 249 L C 1.594 178.315 176.870 -0.248 0.000 1.164 249 L CA 0.355 55.078 54.840 -0.195 0.000 0.858 249 L CB -0.529 41.358 42.059 -0.285 0.000 1.329 249 L HN 0.055 nan 8.230 nan 0.000 0.514 250 F N -0.045 119.805 119.950 -0.167 0.000 2.102 250 F HA -0.148 4.377 4.527 -0.004 0.000 0.298 250 F C 2.335 177.906 175.800 -0.381 0.000 1.105 250 F CA 2.026 59.877 58.000 -0.248 0.000 1.239 250 F CB -0.691 38.254 39.000 -0.093 0.000 0.991 250 F HN 0.160 nan 8.300 nan 0.000 0.474 251 L N 0.515 121.587 121.223 -0.251 0.000 2.072 251 L HA -0.006 4.332 4.340 -0.004 0.000 0.205 251 L C -0.754 176.035 176.870 -0.135 0.000 1.079 251 L CA 1.885 56.572 54.840 -0.254 0.000 0.752 251 L CB -1.755 39.920 42.059 -0.640 0.000 0.906 251 L HN -0.100 nan 8.230 nan 0.000 0.436 252 P HA -0.101 nan 4.420 nan 0.000 0.216 252 P C 1.468 178.724 177.300 -0.074 0.000 1.153 252 P CA 1.913 64.973 63.100 -0.066 0.000 0.848 252 P CB -0.136 31.532 31.700 -0.054 0.000 0.787 253 A N -0.612 122.138 122.820 -0.118 0.000 1.897 253 A HA -0.101 4.217 4.320 -0.004 0.000 0.215 253 A C 2.142 179.662 177.584 -0.106 0.000 1.181 253 A CA 1.272 53.237 52.037 -0.119 0.000 0.620 253 A CB -1.607 17.292 19.000 -0.167 0.000 0.821 253 A HN 0.107 nan 8.150 nan 0.000 0.443 254 L N -0.787 120.332 121.223 -0.174 0.000 2.291 254 L HA -0.103 4.235 4.340 -0.004 0.000 0.214 254 L C 2.394 179.305 176.870 0.070 0.000 1.120 254 L CA 0.993 55.744 54.840 -0.148 0.000 0.799 254 L CB -0.341 41.358 42.059 -0.601 0.000 0.925 254 L HN 0.319 nan 8.230 nan 0.000 0.446 255 K N -0.010 120.407 120.400 0.029 0.000 2.057 255 K HA -0.165 4.153 4.320 -0.004 0.000 0.207 255 K C 1.975 178.604 176.600 0.048 0.000 1.049 255 K CA 1.049 57.371 56.287 0.058 0.000 0.931 255 K CB -0.029 32.492 32.500 0.036 0.000 0.714 255 K HN 0.206 nan 8.250 nan 0.000 0.440 256 E N 0.475 120.689 120.200 0.024 0.000 2.265 256 E HA -0.140 4.208 4.350 -0.004 0.000 0.196 256 E C 1.300 177.915 176.600 0.026 0.000 0.996 256 E CA 0.829 57.238 56.400 0.014 0.000 0.832 256 E CB 0.138 29.835 29.700 -0.006 0.000 0.756 256 E HN 0.208 nan 8.360 nan 0.000 0.491 257 R N -0.337 120.204 120.500 0.068 0.000 2.426 257 R HA 0.141 4.479 4.340 -0.004 0.000 0.263 257 R C 0.883 177.190 176.300 0.012 0.000 0.961 257 R CA 0.483 56.632 56.100 0.082 0.000 1.086 257 R CB 0.377 30.791 30.300 0.190 0.000 1.186 257 R HN 0.152 nan 8.270 nan 0.000 0.537 258 G N 1.059 109.864 108.800 0.009 0.000 2.147 258 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.244 258 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.244 258 G C -0.340 174.485 174.900 -0.125 0.000 1.005 258 G CA 0.072 45.136 45.100 -0.059 0.000 0.713 258 G HN 0.334 nan 8.290 nan 0.000 0.515 259 Y N 0.036 120.321 120.300 -0.026 0.000 2.376 259 Y HA 0.638 5.186 4.550 -0.004 0.000 0.325 259 Y C 0.633 176.450 175.900 -0.138 0.000 1.199 259 Y CA -0.686 57.372 58.100 -0.070 0.000 1.206 259 Y CB 1.335 39.780 38.460 -0.026 0.000 1.229 259 Y HN 0.133 nan 8.280 nan 0.000 0.480 260 D N -0.237 120.002 120.400 -0.269 0.000 2.449 260 D HA 0.638 5.276 4.640 -0.004 0.000 0.250 260 D C -0.517 175.584 176.300 -0.332 0.000 1.050 260 D CA -0.352 53.466 54.000 -0.304 0.000 1.024 260 D CB 2.033 42.650 40.800 -0.305 0.000 1.218 260 D HN 0.750 nan 8.370 nan 0.000 0.566 261 G N -0.404 108.377 108.800 -0.032 0.000 2.672 261 G HA2 0.550 4.508 3.960 -0.004 0.000 0.292 261 G HA3 0.550 4.508 3.960 -0.004 0.000 0.292 261 G C -1.993 173.029 174.900 0.204 0.000 1.375 261 G CA -0.519 44.554 45.100 -0.044 0.000 0.890 261 G HN 0.251 nan 8.290 nan 0.000 0.476 262 F N 0.833 120.731 119.950 -0.087 0.000 2.556 262 F HA 0.821 5.346 4.527 -0.004 0.000 0.314 262 F C -1.915 173.721 175.800 -0.273 0.000 1.106 262 F CA -2.243 55.716 58.000 -0.068 0.000 0.911 262 F CB 2.141 41.146 39.000 0.008 0.000 1.190 262 F HN 0.429 nan 8.300 nan 0.000 0.448 263 F N 4.590 123.686 119.950 -1.424 0.000 2.556 263 F HA 0.703 5.228 4.527 -0.003 0.000 0.314 263 F C -1.364 173.665 175.800 -1.285 0.000 1.106 263 F CA -0.487 56.641 58.000 -1.454 0.000 0.911 263 F CB 1.891 39.615 39.000 -2.127 0.000 1.190 263 F HN 0.447 nan 8.300 nan 0.000 0.448 264 S N 7.008 121.625 115.700 -1.804 0.000 2.571 264 S HA 0.712 5.180 4.470 -0.004 0.000 0.284 264 S C -3.117 170.539 174.600 -1.575 0.000 1.128 264 S CA -1.554 55.793 58.200 -1.422 0.000 0.970 264 S CB 1.901 64.627 63.200 -0.790 0.000 1.039 264 S HN 0.461 nan 8.310 nan 0.000 0.485 265 P HA 0.324 nan 4.420 nan 0.000 0.279 265 P C -0.704 176.395 177.300 -0.336 0.000 1.252 265 P CA -0.588 62.173 63.100 -0.564 0.000 0.811 265 P CB 0.531 32.141 31.700 -0.149 0.000 1.035 266 K N 0.260 120.534 120.400 -0.210 0.000 2.234 266 K HA 0.140 4.458 4.320 -0.004 0.000 0.251 266 K C 0.697 177.242 176.600 -0.093 0.000 1.011 266 K CA 0.264 56.465 56.287 -0.143 0.000 0.889 266 K CB -0.359 32.090 32.500 -0.086 0.000 1.011 266 K HN 0.442 nan 8.250 nan 0.000 0.505 267 S N -0.595 115.061 115.700 -0.073 0.000 3.490 267 S HA -0.217 4.251 4.470 -0.004 0.000 0.301 267 S C 0.937 175.516 174.600 -0.036 0.000 1.233 267 S CA 1.438 59.614 58.200 -0.040 0.000 0.914 267 S CB -1.478 61.712 63.200 -0.017 0.000 1.047 267 S HN 0.779 nan 8.310 nan 0.000 0.602 268 R N 1.105 121.574 120.500 -0.052 0.000 2.148 268 R HA 0.245 4.583 4.340 -0.004 0.000 0.227 268 R C 2.001 178.289 176.300 -0.021 0.000 1.103 268 R CA 1.413 57.492 56.100 -0.036 0.000 0.983 268 R CB -0.504 29.769 30.300 -0.046 0.000 0.874 268 R HN 0.439 nan 8.270 nan 0.000 0.451 269 A N 1.020 123.827 122.820 -0.022 0.000 2.169 269 A HA 0.105 4.423 4.320 -0.004 0.000 0.212 269 A C 0.361 177.940 177.584 -0.008 0.000 1.153 269 A CA 0.066 52.096 52.037 -0.012 0.000 0.756 269 A CB -0.057 18.936 19.000 -0.012 0.000 0.813 269 A HN 0.201 nan 8.150 nan 0.000 0.471 270 K N 0.616 121.011 120.400 -0.009 0.000 2.295 270 K HA 0.301 4.619 4.320 -0.004 0.000 0.270 270 K C -0.558 176.042 176.600 -0.001 0.000 1.011 270 K CA -0.286 55.999 56.287 -0.004 0.000 0.953 270 K CB 0.663 33.162 32.500 -0.002 0.000 0.956 270 K HN 0.142 nan 8.250 nan 0.000 0.477 271 I N 4.555 125.126 120.570 0.001 0.000 2.365 271 I HA 0.317 4.485 4.170 -0.004 0.000 0.291 271 I C 0.330 176.449 176.117 0.004 0.000 1.004 271 I CA -0.063 61.239 61.300 0.002 0.000 1.311 271 I CB 0.592 38.593 38.000 0.002 0.000 1.401 271 I HN 0.735 nan 8.210 nan 0.000 0.491 272 M N 3.696 123.299 119.600 0.005 0.000 2.833 272 M HA 0.449 4.927 4.480 -0.004 0.000 0.270 272 M C -0.588 175.717 176.300 0.008 0.000 1.209 272 M CA -0.817 54.488 55.300 0.007 0.000 0.826 272 M CB 2.082 34.688 32.600 0.010 0.000 1.657 272 M HN 0.426 nan 8.290 nan 0.000 0.492 273 S N -0.103 115.603 115.700 0.009 0.000 2.584 273 S HA 0.191 4.659 4.470 -0.004 0.000 0.270 273 S C 0.516 175.127 174.600 0.018 0.000 1.346 273 S CA 0.186 58.393 58.200 0.011 0.000 1.018 273 S CB 0.865 64.071 63.200 0.010 0.000 0.899 273 S HN 0.862 nan 8.310 nan 0.000 0.542 274 E N 0.454 120.663 120.200 0.016 0.000 2.085 274 E HA -0.207 4.140 4.350 -0.004 0.000 0.194 274 E C 2.244 178.865 176.600 0.034 0.000 0.994 274 E CA 1.394 57.804 56.400 0.017 0.000 0.801 274 E CB -0.141 29.565 29.700 0.010 0.000 0.743 274 E HN 0.640 nan 8.360 nan 0.000 0.453 275 Q N 0.575 120.402 119.800 0.045 0.000 2.030 275 Q HA -0.235 4.103 4.340 -0.004 0.000 0.204 275 Q C 2.076 178.169 176.000 0.155 0.000 0.986 275 Q CA 1.514 57.370 55.803 0.088 0.000 0.843 275 Q CB -0.124 28.646 28.738 0.053 0.000 0.904 275 Q HN 0.379 nan 8.270 nan 0.000 0.420 276 E N -0.071 120.181 120.200 0.086 0.000 2.085 276 E HA -0.234 4.114 4.350 -0.004 0.000 0.194 276 E C 2.039 178.693 176.600 0.089 0.000 0.994 276 E CA 0.941 57.390 56.400 0.081 0.000 0.801 276 E CB -0.088 29.628 29.700 0.028 0.000 0.743 276 E HN 0.039 nan 8.360 nan 0.000 0.453 277 R N 1.624 122.158 120.500 0.056 0.000 2.127 277 R HA -0.136 4.202 4.340 -0.004 0.000 0.238 277 R C 1.676 177.992 176.300 0.026 0.000 1.134 277 R CA 1.545 57.668 56.100 0.039 0.000 0.975 277 R CB -0.041 30.275 30.300 0.026 0.000 0.865 277 R HN 0.015 nan 8.270 nan 0.000 0.447 278 K N -1.095 119.301 120.400 -0.006 0.000 2.211 278 K HA -0.090 4.228 4.320 -0.004 0.000 0.203 278 K C 1.265 177.646 176.600 -0.364 0.000 1.050 278 K CA 1.229 57.416 56.287 -0.167 0.000 0.945 278 K CB -0.050 32.295 32.500 -0.258 0.000 0.732 278 K HN 0.436 nan 8.250 nan 0.000 0.451 279 H N -0.365 118.680 119.070 -0.042 0.000 2.551 279 H HA 0.125 4.679 4.556 -0.004 0.000 0.271 279 H C -0.007 175.264 175.328 -0.094 0.000 0.984 279 H CA -0.062 55.928 56.048 -0.096 0.000 1.164 279 H CB 0.313 29.998 29.762 -0.130 0.000 1.437 279 H HN -0.118 nan 8.280 nan 0.000 0.550 280 V N 4.136 124.066 119.914 0.028 0.000 2.637 280 V HA -0.029 4.089 4.120 -0.004 0.000 0.296 280 V C 0.665 176.791 176.094 0.055 0.000 1.046 280 V CA -0.229 62.087 62.300 0.028 0.000 1.066 280 V CB 1.255 33.100 31.823 0.037 0.000 0.968 280 V HN 0.376 nan 8.190 nan 0.000 0.483 281 D N 2.972 123.399 120.400 0.045 0.000 2.326 281 D HA 0.719 5.356 4.640 -0.004 0.000 0.251 281 D C 0.106 176.459 176.300 0.089 0.000 1.023 281 D CA -0.227 53.830 54.000 0.094 0.000 0.966 281 D CB 2.572 43.411 40.800 0.064 0.000 1.156 281 D HN 0.644 nan 8.370 nan 0.000 0.494 282 G N -1.302 107.583 108.800 0.141 0.000 2.677 282 G HA2 0.433 4.390 3.960 -0.004 0.000 0.283 282 G HA3 0.433 4.390 3.960 -0.004 0.000 0.283 282 G C -1.571 173.300 174.900 -0.049 0.000 1.221 282 G CA -0.470 44.572 45.100 -0.097 0.000 0.851 282 G HN 0.677 nan 8.290 nan 0.000 0.504 283 C N 0.324 119.463 119.300 -0.267 0.000 2.456 283 C HA 0.929 5.387 4.460 -0.004 0.000 0.325 283 C C 0.517 175.383 174.990 -0.207 0.000 1.217 283 C CA 0.099 59.017 59.018 -0.166 0.000 1.687 283 C CB 0.496 28.135 27.740 -0.167 0.000 2.270 283 C HN 1.039 nan 8.230 nan 0.000 0.499 284 A N 3.272 126.023 122.820 -0.115 0.000 2.414 284 A HA 0.911 5.228 4.320 -0.004 0.000 0.306 284 A C -1.085 176.384 177.584 -0.192 0.000 1.054 284 A CA -0.392 51.508 52.037 -0.230 0.000 0.724 284 A CB 0.732 19.601 19.000 -0.218 0.000 1.267 284 A HN 0.806 nan 8.150 nan 0.000 0.418 285 I N 1.655 122.085 120.570 -0.233 0.000 2.406 285 I HA 0.473 4.640 4.170 -0.004 0.000 0.290 285 I C -1.291 174.716 176.117 -0.183 0.000 0.999 285 I CA -0.240 61.033 61.300 -0.045 0.000 1.124 285 I CB 1.558 39.639 38.000 0.135 0.000 1.289 285 I HN 0.568 nan 8.210 nan 0.000 0.441 286 F N 6.146 126.199 119.950 0.171 0.000 2.522 286 F HA 0.651 5.176 4.527 -0.003 0.000 0.324 286 F C -0.293 175.678 175.800 0.285 0.000 1.077 286 F CA -0.824 57.242 58.000 0.109 0.000 0.944 286 F CB 1.731 40.657 39.000 -0.123 0.000 1.175 286 F HN 0.240 nan 8.300 nan 0.000 0.468 287 F N -0.838 119.421 119.950 0.516 0.000 2.591 287 F HA 0.629 5.154 4.527 -0.004 0.000 0.309 287 F C -1.051 174.984 175.800 0.390 0.000 1.098 287 F CA -1.647 56.575 58.000 0.370 0.000 0.937 287 F CB 1.224 40.262 39.000 0.063 0.000 1.250 287 F HN 0.232 nan 8.300 nan 0.000 0.447 288 K N 1.761 122.366 120.400 0.342 0.000 2.378 288 K HA 0.157 4.474 4.320 -0.004 0.000 0.288 288 K C 1.104 177.838 176.600 0.224 0.000 1.057 288 K CA 0.472 56.748 56.287 -0.018 0.000 0.971 288 K CB 0.937 33.361 32.500 -0.127 0.000 0.975 288 K HN 0.893 nan 8.250 nan 0.000 0.475 289 T N -0.154 114.480 114.554 0.134 0.000 3.007 289 T HA -0.094 4.254 4.350 -0.004 0.000 0.270 289 T C 1.092 175.906 174.700 0.190 0.000 1.107 289 T CA 0.791 63.039 62.100 0.247 0.000 1.118 289 T CB 0.050 69.034 68.868 0.193 0.000 0.889 289 T HN 0.469 nan 8.240 nan 0.000 0.506 290 E N 1.494 121.742 120.200 0.079 0.000 2.216 290 E HA 0.021 4.369 4.350 -0.004 0.000 0.192 290 E C 1.888 178.495 176.600 0.013 0.000 0.988 290 E CA 0.769 57.211 56.400 0.071 0.000 0.834 290 E CB 0.034 29.734 29.700 0.000 0.000 0.772 290 E HN 0.646 nan 8.360 nan 0.000 0.479 291 K N -0.725 119.533 120.400 -0.237 0.000 2.360 291 K HA 0.178 4.495 4.320 -0.004 0.000 0.196 291 K C -0.113 175.579 176.600 -1.514 0.000 1.049 291 K CA 0.137 55.987 56.287 -0.729 0.000 1.049 291 K CB 0.915 32.952 32.500 -0.772 0.000 0.881 291 K HN -0.090 nan 8.250 nan 0.000 0.542 292 F N -0.039 119.516 119.950 -0.658 0.000 2.619 292 F HA 0.292 4.816 4.527 -0.004 0.000 0.308 292 F C -0.356 175.293 175.800 -0.252 0.000 1.097 292 F CA -0.846 56.828 58.000 -0.543 0.000 0.953 292 F CB 2.289 41.145 39.000 -0.240 0.000 1.287 292 F HN -0.370 nan 8.300 nan 0.000 0.446 293 T N 3.076 117.664 114.554 0.057 0.000 2.848 293 T HA 0.474 4.822 4.350 -0.004 0.000 0.285 293 T C -1.035 173.605 174.700 -0.101 0.000 0.995 293 T CA -0.521 61.661 62.100 0.138 0.000 0.970 293 T CB 1.704 70.756 68.868 0.307 0.000 0.976 293 T HN 0.598 nan 8.240 nan 0.000 0.441 294 L N 4.446 125.557 121.223 -0.187 0.000 2.360 294 L HA 0.345 4.682 4.340 -0.004 0.000 0.276 294 L C 0.696 177.505 176.870 -0.102 0.000 1.121 294 L CA 0.051 54.726 54.840 -0.275 0.000 0.845 294 L CB 0.475 42.421 42.059 -0.189 0.000 1.143 294 L HN 0.560 nan 8.230 nan 0.000 0.452 295 V N 3.699 123.548 119.914 -0.108 0.000 2.672 295 V HA 0.172 4.289 4.120 -0.004 0.000 0.242 295 V C 0.546 176.592 176.094 -0.080 0.000 1.059 295 V CA 0.734 63.000 62.300 -0.057 0.000 1.081 295 V CB -0.169 31.635 31.823 -0.032 0.000 0.752 295 V HN 0.869 nan 8.190 nan 0.000 0.472 296 Q N -0.207 119.522 119.800 -0.118 0.000 2.462 296 Q HA 0.559 4.897 4.340 -0.004 0.000 0.285 296 Q C -1.407 174.406 176.000 -0.311 0.000 1.035 296 Q CA -0.776 54.907 55.803 -0.201 0.000 0.799 296 Q CB 2.769 31.446 28.738 -0.101 0.000 1.452 296 Q HN 0.421 nan 8.270 nan 0.000 0.404 297 K N 0.601 120.653 120.400 -0.580 0.000 2.464 297 K HA 0.738 5.056 4.320 -0.004 0.000 0.253 297 K C -1.502 174.569 176.600 -0.882 0.000 0.933 297 K CA -0.848 54.961 56.287 -0.797 0.000 0.801 297 K CB 2.122 33.774 32.500 -1.413 0.000 1.271 297 K HN 0.636 nan 8.250 nan 0.000 0.430 298 H N -0.165 118.746 119.070 -0.266 0.000 2.851 298 H HA 0.387 4.941 4.556 -0.004 0.000 0.372 298 H C -1.135 174.290 175.328 0.162 0.000 1.158 298 H CA -0.631 55.395 56.048 -0.036 0.000 1.159 298 H CB 2.570 32.327 29.762 -0.009 0.000 1.757 298 H HN 0.639 nan 8.280 nan 0.000 0.546 299 T N 2.150 116.859 114.554 0.260 0.000 2.797 299 T HA 0.406 4.754 4.350 -0.004 0.000 0.279 299 T C -0.500 174.253 174.700 0.088 0.000 0.991 299 T CA -0.750 61.444 62.100 0.158 0.000 0.979 299 T CB 1.077 69.985 68.868 0.066 0.000 0.943 299 T HN 0.221 nan 8.240 nan 0.000 0.444 300 V N 3.861 123.793 119.914 0.031 0.000 2.328 300 V HA 0.281 4.399 4.120 -0.004 0.000 0.278 300 V C 0.214 176.123 176.094 -0.308 0.000 1.021 300 V CA -0.793 61.497 62.300 -0.017 0.000 0.838 300 V CB 1.093 33.044 31.823 0.214 0.000 0.999 300 V HN 0.799 nan 8.190 nan 0.000 0.447 301 E N 4.390 124.481 120.200 -0.183 0.000 1.996 301 E HA 0.217 4.565 4.350 -0.004 0.000 0.280 301 E C 0.206 176.745 176.600 -0.102 0.000 1.092 301 E CA -0.220 56.053 56.400 -0.212 0.000 0.862 301 E CB 0.875 30.521 29.700 -0.090 0.000 1.066 301 E HN 0.565 nan 8.360 nan 0.000 0.396 302 F N 2.253 122.175 119.950 -0.048 0.000 2.216 302 F HA -0.226 4.298 4.527 -0.004 0.000 0.300 302 F C 2.107 177.879 175.800 -0.047 0.000 1.085 302 F CA 1.144 59.108 58.000 -0.060 0.000 1.326 302 F CB -0.704 38.235 39.000 -0.101 0.000 1.027 302 F HN 0.422 nan 8.300 nan 0.000 0.497 303 N N 0.636 119.395 118.700 0.099 0.000 2.142 303 N HA -0.200 4.538 4.740 -0.004 0.000 0.186 303 N C 1.501 177.043 175.510 0.053 0.000 1.023 303 N CA 1.501 54.583 53.050 0.053 0.000 0.852 303 N CB -1.160 37.335 38.487 0.013 0.000 0.998 303 N HN 0.386 nan 8.380 nan 0.000 0.424 304 Q N 0.047 119.875 119.800 0.046 0.000 2.084 304 Q HA 0.013 4.351 4.340 -0.004 0.000 0.202 304 Q C 2.070 178.119 176.000 0.083 0.000 0.978 304 Q CA 1.453 57.286 55.803 0.051 0.000 0.844 304 Q CB -0.011 28.747 28.738 0.035 0.000 0.898 304 Q HN 0.238 nan 8.270 nan 0.000 0.426 305 V N 0.774 120.756 119.914 0.113 0.000 2.515 305 V HA -0.229 3.889 4.120 -0.004 0.000 0.250 305 V C 2.189 178.391 176.094 0.180 0.000 1.058 305 V CA 1.594 63.988 62.300 0.157 0.000 1.064 305 V CB -0.879 31.053 31.823 0.183 0.000 0.675 305 V HN 0.370 nan 8.190 nan 0.000 0.461 306 A N -0.155 122.745 122.820 0.133 0.000 1.858 306 A HA -0.271 4.047 4.320 -0.004 0.000 0.216 306 A C 2.183 179.835 177.584 0.114 0.000 1.190 306 A CA 2.395 54.510 52.037 0.130 0.000 0.617 306 A CB -0.557 18.485 19.000 0.071 0.000 0.827 306 A HN 0.455 nan 8.150 nan 0.000 0.443 307 M N 0.415 120.062 119.600 0.080 0.000 2.080 307 M HA -0.092 4.386 4.480 -0.004 0.000 0.260 307 M C 2.086 178.422 176.300 0.061 0.000 1.068 307 M CA 2.013 57.347 55.300 0.057 0.000 1.109 307 M CB -0.581 32.043 32.600 0.041 0.000 1.342 307 M HN 0.363 nan 8.290 nan 0.000 0.405 308 A N -0.789 122.076 122.820 0.075 0.000 2.125 308 A HA -0.095 4.223 4.320 -0.004 0.000 0.219 308 A C 1.366 178.989 177.584 0.065 0.000 1.156 308 A CA 1.864 53.942 52.037 0.068 0.000 0.671 308 A CB -0.912 18.134 19.000 0.077 0.000 0.794 308 A HN 0.742 nan 8.150 nan 0.000 0.459 309 N N -1.104 117.655 118.700 0.098 0.000 2.291 309 N HA 0.068 4.806 4.740 -0.004 0.000 0.244 309 N C 1.057 176.591 175.510 0.040 0.000 1.216 309 N CA 0.525 53.608 53.050 0.055 0.000 0.879 309 N CB 0.726 39.270 38.487 0.095 0.000 1.167 309 N HN 0.404 nan 8.380 nan 0.000 0.515 310 S N -0.417 115.311 115.700 0.046 0.000 2.481 310 S HA -0.096 4.372 4.470 -0.004 0.000 0.231 310 S C 0.120 174.721 174.600 0.001 0.000 0.996 310 S CA -0.003 58.217 58.200 0.033 0.000 0.942 310 S CB -0.195 63.026 63.200 0.034 0.000 0.768 310 S HN 0.154 nan 8.310 nan 0.000 0.520 311 D N 2.594 122.987 120.400 -0.011 0.000 3.137 311 D HA -0.096 4.542 4.640 -0.004 0.000 0.196 311 D C 0.920 177.206 176.300 -0.022 0.000 1.270 311 D CA 1.298 55.284 54.000 -0.024 0.000 0.716 311 D CB -1.904 38.869 40.800 -0.046 0.000 0.891 311 D HN 0.786 nan 8.370 nan 0.000 0.396 312 G N 0.703 109.495 108.800 -0.014 0.000 2.386 312 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.295 312 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.295 312 G C 0.158 175.048 174.900 -0.016 0.000 0.979 312 G CA 0.666 45.758 45.100 -0.013 0.000 1.193 312 G HN 0.901 nan 8.290 nan 0.000 0.508 313 S N -0.822 114.872 115.700 -0.010 0.000 2.659 313 S HA 0.533 5.001 4.470 -0.004 0.000 0.312 313 S C 1.140 175.740 174.600 0.001 0.000 1.114 313 S CA -0.067 58.128 58.200 -0.009 0.000 1.063 313 S CB 1.223 64.418 63.200 -0.009 0.000 0.996 313 S HN 0.405 nan 8.310 nan 0.000 0.478 314 E N 3.397 123.596 120.200 -0.001 0.000 2.110 314 E HA -0.106 4.242 4.350 -0.004 0.000 0.193 314 E C 2.227 178.832 176.600 0.008 0.000 0.988 314 E CA 1.272 57.674 56.400 0.003 0.000 0.804 314 E CB -0.164 29.536 29.700 0.000 0.000 0.745 314 E HN 0.815 nan 8.360 nan 0.000 0.458 315 A N 1.470 124.295 122.820 0.008 0.000 1.908 315 A HA -0.210 4.108 4.320 -0.004 0.000 0.218 315 A C 2.173 179.772 177.584 0.024 0.000 1.181 315 A CA 1.335 53.381 52.037 0.015 0.000 0.627 315 A CB -0.357 18.650 19.000 0.012 0.000 0.818 315 A HN 0.126 nan 8.150 nan 0.000 0.445 316 M N -1.071 118.545 119.600 0.027 0.000 2.149 316 M HA -0.087 4.391 4.480 -0.004 0.000 0.261 316 M C 2.195 178.514 176.300 0.031 0.000 1.064 316 M CA 1.369 56.694 55.300 0.041 0.000 1.102 316 M CB -1.144 31.489 32.600 0.054 0.000 1.369 316 M HN 0.499 nan 8.290 nan 0.000 0.408 317 L N -0.246 120.990 121.223 0.022 0.000 2.102 317 L HA -0.150 4.188 4.340 -0.004 0.000 0.202 317 L C 2.076 178.951 176.870 0.010 0.000 1.076 317 L CA 0.860 55.710 54.840 0.016 0.000 0.761 317 L CB -0.269 41.797 42.059 0.013 0.000 0.921 317 L HN 0.256 nan 8.230 nan 0.000 0.444 318 N N 0.026 118.734 118.700 0.012 0.000 2.106 318 N HA -0.125 4.613 4.740 -0.004 0.000 0.188 318 N C 1.836 177.355 175.510 0.015 0.000 1.029 318 N CA 1.335 54.392 53.050 0.013 0.000 0.848 318 N CB -0.122 38.376 38.487 0.019 0.000 1.007 318 N HN 0.289 nan 8.380 nan 0.000 0.423 319 R N -0.336 120.182 120.500 0.030 0.000 2.146 319 R HA 0.217 4.555 4.340 -0.004 0.000 0.206 319 R C 1.927 178.222 176.300 -0.008 0.000 1.049 319 R CA 0.269 56.405 56.100 0.060 0.000 1.029 319 R CB 0.252 30.620 30.300 0.112 0.000 0.949 319 R HN -0.004 nan 8.270 nan 0.000 0.471 320 V N 0.955 120.864 119.914 -0.009 0.000 2.436 320 V HA -0.086 4.032 4.120 -0.004 0.000 0.240 320 V C 2.221 178.289 176.094 -0.042 0.000 1.040 320 V CA 0.961 63.240 62.300 -0.035 0.000 1.052 320 V CB -0.239 31.579 31.823 -0.007 0.000 0.707 320 V HN 0.265 nan 8.190 nan 0.000 0.469 321 M N 1.959 121.551 119.600 -0.013 0.000 2.213 321 M HA -0.139 4.338 4.480 -0.004 0.000 0.263 321 M C 2.005 178.288 176.300 -0.027 0.000 1.062 321 M CA 2.543 57.841 55.300 -0.004 0.000 1.105 321 M CB -0.919 31.687 32.600 0.011 0.000 1.385 321 M HN 0.612 nan 8.290 nan 0.000 0.417 322 T N -1.923 112.599 114.554 -0.053 0.000 3.160 322 T HA 0.091 4.439 4.350 -0.004 0.000 0.257 322 T C 0.455 175.087 174.700 -0.113 0.000 1.147 322 T CA 0.137 62.196 62.100 -0.069 0.000 1.064 322 T CB -0.242 68.583 68.868 -0.071 0.000 0.949 322 T HN 0.318 nan 8.240 nan 0.000 0.526 323 K N 1.666 121.983 120.400 -0.138 0.000 2.293 323 K HA 0.255 4.572 4.320 -0.004 0.000 0.267 323 K C -0.107 176.458 176.600 -0.060 0.000 1.010 323 K CA -0.524 55.655 56.287 -0.181 0.000 0.875 323 K CB 1.393 33.645 32.500 -0.413 0.000 1.106 323 K HN -0.152 nan 8.250 nan 0.000 0.450 324 D N 2.249 122.628 120.400 -0.037 0.000 2.338 324 D HA -0.034 4.604 4.640 -0.004 0.000 0.239 324 D C -0.525 175.758 176.300 -0.029 0.000 1.095 324 D CA 0.180 54.168 54.000 -0.021 0.000 0.888 324 D CB -0.063 40.731 40.800 -0.009 0.000 0.899 324 D HN 0.480 nan 8.370 nan 0.000 0.525 325 N N -0.038 118.677 118.700 0.024 0.000 2.453 325 N HA 0.274 5.012 4.740 -0.004 0.000 0.253 325 N C 0.207 175.573 175.510 -0.240 0.000 1.252 325 N CA 0.143 53.206 53.050 0.022 0.000 0.917 325 N CB 1.010 39.628 38.487 0.219 0.000 1.117 325 N HN 0.185 nan 8.380 nan 0.000 0.442 326 I N -3.477 116.822 120.570 -0.451 0.000 3.074 326 I HA 0.876 5.044 4.170 -0.004 0.000 0.310 326 I C -0.168 175.425 176.117 -0.873 0.000 1.153 326 I CA -1.134 59.655 61.300 -0.853 0.000 0.993 326 I CB 2.280 39.988 38.000 -0.486 0.000 1.237 326 I HN 0.449 nan 8.210 nan 0.000 0.443 327 G N 1.805 110.039 108.800 -0.943 0.000 2.574 327 G HA2 0.711 4.669 3.960 -0.004 0.000 0.299 327 G HA3 0.711 4.669 3.960 -0.004 0.000 0.299 327 G C -1.026 173.800 174.900 -0.125 0.000 1.298 327 G CA -0.742 43.955 45.100 -0.670 0.000 0.952 327 G HN 1.031 nan 8.290 nan 0.000 0.477 328 V N -2.272 117.701 119.914 0.099 0.000 3.001 328 V HA 0.999 5.116 4.120 -0.004 0.000 0.314 328 V C -0.059 176.249 176.094 0.356 0.000 1.099 328 V CA -0.895 61.539 62.300 0.224 0.000 0.989 328 V CB 1.364 33.254 31.823 0.111 0.000 1.040 328 V HN 1.805 nan 8.190 nan 0.000 0.434 329 A N 2.198 125.209 122.820 0.318 0.000 2.549 329 A HA 0.941 5.258 4.320 -0.004 0.000 0.297 329 A C -0.741 176.936 177.584 0.154 0.000 1.061 329 A CA -0.164 51.994 52.037 0.202 0.000 0.690 329 A CB 1.993 21.038 19.000 0.075 0.000 1.287 329 A HN 2.360 nan 8.150 nan 0.000 0.402 330 V N -0.421 119.537 119.914 0.074 0.000 2.735 330 V HA 0.858 4.975 4.120 -0.004 0.000 0.310 330 V C -0.619 175.443 176.094 -0.054 0.000 1.061 330 V CA -0.822 61.464 62.300 -0.024 0.000 0.913 330 V CB 1.369 33.164 31.823 -0.047 0.000 1.005 330 V HN 0.759 nan 8.190 nan 0.000 0.428 331 V N 5.570 125.444 119.914 -0.068 0.000 2.370 331 V HA 0.518 4.636 4.120 -0.004 0.000 0.279 331 V C -0.013 175.999 176.094 -0.135 0.000 1.029 331 V CA -0.306 61.955 62.300 -0.064 0.000 0.870 331 V CB 1.108 32.929 31.823 -0.004 0.000 0.984 331 V HN 0.791 nan 8.190 nan 0.000 0.451 332 L N 4.115 125.249 121.223 -0.148 0.000 2.346 332 L HA 0.593 4.931 4.340 -0.004 0.000 0.274 332 L C 0.173 177.026 176.870 -0.028 0.000 1.007 332 L CA -0.538 54.196 54.840 -0.176 0.000 0.818 332 L CB 2.106 43.981 42.059 -0.306 0.000 1.284 332 L HN 0.700 nan 8.230 nan 0.000 0.424 333 E N 2.539 122.751 120.200 0.020 0.000 2.130 333 E HA 0.322 4.669 4.350 -0.004 0.000 0.284 333 E C -1.313 175.368 176.600 0.136 0.000 1.018 333 E CA -0.671 55.788 56.400 0.099 0.000 0.817 333 E CB 1.511 31.284 29.700 0.121 0.000 1.078 333 E HN 0.341 nan 8.360 nan 0.000 0.396 334 V N 5.897 125.898 119.914 0.145 0.000 2.408 334 V HA 0.085 4.202 4.120 -0.004 0.000 0.267 334 V C 0.170 176.322 176.094 0.097 0.000 1.047 334 V CA -0.376 61.937 62.300 0.021 0.000 0.937 334 V CB 0.118 32.012 31.823 0.119 0.000 0.999 334 V HN 0.739 nan 8.190 nan 0.000 0.472 335 H N 4.504 123.490 119.070 -0.141 0.000 3.034 335 H HA 0.070 4.624 4.556 -0.004 0.000 0.324 335 H C 0.872 176.235 175.328 0.058 0.000 1.015 335 H CA -0.541 55.475 56.048 -0.053 0.000 1.429 335 H CB 1.036 30.730 29.762 -0.112 0.000 1.429 335 H HN 0.473 nan 8.280 nan 0.000 0.585 336 K N 3.020 123.558 120.400 0.230 0.000 2.103 336 K HA -0.176 4.142 4.320 -0.004 0.000 0.207 336 K C 1.534 178.280 176.600 0.244 0.000 1.048 336 K CA 1.611 58.051 56.287 0.255 0.000 0.930 336 K CB -0.193 32.375 32.500 0.113 0.000 0.716 336 K HN 0.761 nan 8.250 nan 0.000 0.444 337 E N 0.419 120.696 120.200 0.128 0.000 2.520 337 E HA -0.103 4.245 4.350 -0.004 0.000 0.201 337 E C 1.103 177.723 176.600 0.034 0.000 1.122 337 E CA 0.488 56.934 56.400 0.076 0.000 0.896 337 E CB -0.199 29.522 29.700 0.035 0.000 0.891 337 E HN 0.058 nan 8.360 nan 0.000 0.533 338 L N -0.397 120.829 121.223 0.005 0.000 2.529 338 L HA 0.261 4.599 4.340 -0.004 0.000 0.223 338 L C 0.137 176.880 176.870 -0.212 0.000 1.113 338 L CA 0.351 55.092 54.840 -0.165 0.000 0.861 338 L CB 0.032 41.870 42.059 -0.368 0.000 1.012 338 L HN 0.112 nan 8.230 nan 0.000 0.461 352 Q N 1.948 121.775 119.800 0.046 0.000 2.303 352 Q HA 0.572 4.910 4.340 -0.004 0.000 0.257 352 Q C -1.228 174.835 176.000 0.106 0.000 0.941 352 Q CA -0.201 55.642 55.803 0.067 0.000 0.931 352 Q CB 1.036 29.812 28.738 0.063 0.000 1.215 352 Q HN 0.352 nan 8.270 nan 0.000 0.437 353 L N 3.669 124.945 121.223 0.088 0.000 2.322 353 L HA 0.702 5.039 4.340 -0.004 0.000 0.269 353 L C -1.008 175.901 176.870 0.065 0.000 1.012 353 L CA -1.376 53.504 54.840 0.068 0.000 0.815 353 L CB 1.622 43.706 42.059 0.043 0.000 1.295 353 L HN 0.590 nan 8.230 nan 0.000 0.438 354 L N 2.317 123.557 121.223 0.028 0.000 2.455 354 L HA 0.615 4.952 4.340 -0.004 0.000 0.264 354 L C -1.265 175.584 176.870 -0.035 0.000 0.968 354 L CA -0.211 54.632 54.840 0.005 0.000 0.827 354 L CB 2.085 44.133 42.059 -0.018 0.000 1.317 354 L HN 0.512 nan 8.230 nan 0.000 0.407 355 I N 4.940 125.496 120.570 -0.023 0.000 2.354 355 I HA 0.646 4.814 4.170 -0.004 0.000 0.292 355 I C -1.248 174.850 176.117 -0.032 0.000 0.989 355 I CA -0.598 60.679 61.300 -0.039 0.000 1.188 355 I CB 1.519 39.495 38.000 -0.040 0.000 1.342 355 I HN 0.424 nan 8.210 nan 0.000 0.457 356 V N 7.634 127.530 119.914 -0.030 0.000 2.398 356 V HA 0.765 4.883 4.120 -0.004 0.000 0.286 356 V C 0.228 176.357 176.094 0.058 0.000 1.026 356 V CA -0.439 61.874 62.300 0.022 0.000 0.868 356 V CB 1.066 32.901 31.823 0.021 0.000 0.982 356 V HN 0.838 nan 8.190 nan 0.000 0.443 357 A N 4.067 126.939 122.820 0.085 0.000 2.365 357 A HA 0.850 5.167 4.320 -0.004 0.000 0.318 357 A C -0.635 177.135 177.584 0.311 0.000 1.091 357 A CA -0.635 51.511 52.037 0.182 0.000 0.763 357 A CB 1.387 20.374 19.000 -0.021 0.000 1.248 357 A HN 0.726 nan 8.150 nan 0.000 0.442 358 N N 0.545 119.467 118.700 0.370 0.000 2.461 358 N HA 0.692 5.430 4.740 -0.004 0.000 0.284 358 N C -0.911 174.646 175.510 0.079 0.000 1.049 358 N CA 0.259 53.440 53.050 0.219 0.000 0.889 358 N CB 1.826 40.392 38.487 0.130 0.000 1.365 358 N HN 0.974 nan 8.380 nan 0.000 0.499 359 A N 2.023 124.839 122.820 -0.007 0.000 2.479 359 A HA 0.661 4.979 4.320 -0.004 0.000 0.296 359 A C -1.732 175.868 177.584 0.027 0.000 1.121 359 A CA -0.462 51.443 52.037 -0.220 0.000 0.743 359 A CB 1.385 19.976 19.000 -0.681 0.000 1.323 359 A HN 0.763 nan 8.150 nan 0.000 0.415 360 H N 0.999 120.037 119.070 -0.053 0.000 3.108 360 H HA 0.640 5.194 4.556 -0.004 0.000 0.329 360 H C -1.348 174.033 175.328 0.088 0.000 0.978 360 H CA -0.927 55.130 56.048 0.016 0.000 1.413 360 H CB 0.667 30.421 29.762 -0.015 0.000 1.670 360 H HN 0.511 nan 8.280 nan 0.000 0.512 361 M N 2.487 122.243 119.600 0.259 0.000 2.283 361 M HA 0.209 4.686 4.480 -0.004 0.000 0.314 361 M C 0.314 176.660 176.300 0.076 0.000 1.153 361 M CA -0.663 54.704 55.300 0.112 0.000 1.084 361 M CB 0.099 32.723 32.600 0.041 0.000 1.468 361 M HN 0.698 nan 8.290 nan 0.000 0.474 362 H N 1.725 120.757 119.070 -0.064 0.000 2.929 362 H HA -0.069 4.485 4.556 -0.003 0.000 0.358 362 H C 0.411 175.692 175.328 -0.078 0.000 1.111 362 H CA 0.938 56.916 56.048 -0.117 0.000 1.409 362 H CB 0.487 30.113 29.762 -0.226 0.000 1.373 362 H HN 0.677 nan 8.280 nan 0.000 0.610 363 W N 2.514 123.402 121.300 -0.686 0.000 2.539 363 W HA 0.086 4.745 4.660 -0.003 0.000 0.281 363 W C -0.102 176.165 176.519 -0.420 0.000 1.220 363 W CA 0.031 57.116 57.345 -0.434 0.000 1.332 363 W CB -0.510 28.722 29.460 -0.381 0.000 1.095 363 W HN 0.451 nan 8.180 nan 0.000 0.571 364 D N 3.514 122.981 120.400 -1.554 0.000 2.472 364 D HA 0.017 4.655 4.640 -0.004 0.000 0.248 364 D C -1.524 174.570 176.300 -0.344 0.000 1.174 364 D CA -1.390 51.898 54.000 -1.187 0.000 0.883 364 D CB 1.723 41.646 40.800 -1.461 0.000 1.149 364 D HN -0.158 nan 8.370 nan 0.000 0.488 365 P HA -0.110 nan 4.420 nan 0.000 0.219 365 P C 0.421 177.694 177.300 -0.045 0.000 1.146 365 P CA 1.047 64.100 63.100 -0.078 0.000 0.808 365 P CB 0.238 31.910 31.700 -0.047 0.000 0.779 366 E N -2.536 117.658 120.200 -0.011 0.000 2.494 366 E HA -0.035 4.312 4.350 -0.004 0.000 0.193 366 E C -0.147 176.299 176.600 -0.257 0.000 1.074 366 E CA 0.177 56.529 56.400 -0.081 0.000 0.867 366 E CB -0.174 29.488 29.700 -0.064 0.000 0.924 366 E HN 0.393 nan 8.360 nan 0.000 0.502 367 Y N -0.123 120.093 120.300 -0.139 0.000 2.685 367 Y HA 0.089 4.636 4.550 -0.004 0.000 0.339 367 Y C 1.601 177.442 175.900 -0.099 0.000 0.961 367 Y CA -0.550 57.490 58.100 -0.099 0.000 1.330 367 Y CB 0.199 38.635 38.460 -0.039 0.000 1.269 367 Y HN 0.033 nan 8.280 nan 0.000 0.566 368 S N -0.976 114.686 115.700 -0.063 0.000 2.383 368 S HA -0.232 4.236 4.470 -0.004 0.000 0.229 368 S C 1.782 176.291 174.600 -0.153 0.000 1.030 368 S CA 1.733 59.872 58.200 -0.101 0.000 1.002 368 S CB -0.207 62.927 63.200 -0.110 0.000 0.829 368 S HN 0.641 nan 8.310 nan 0.000 0.467 369 D N 2.057 122.382 120.400 -0.125 0.000 2.117 369 D HA -0.111 4.527 4.640 -0.004 0.000 0.197 369 D C 2.028 178.294 176.300 -0.055 0.000 0.987 369 D CA 1.328 55.273 54.000 -0.092 0.000 0.829 369 D CB -0.955 39.855 40.800 0.017 0.000 0.961 369 D HN 0.437 nan 8.370 nan 0.000 0.460 370 V N 1.031 120.943 119.914 -0.003 0.000 2.343 370 V HA -0.227 3.891 4.120 -0.004 0.000 0.247 370 V C 2.646 178.672 176.094 -0.112 0.000 1.051 370 V CA 1.869 64.155 62.300 -0.023 0.000 1.036 370 V CB -0.585 31.259 31.823 0.035 0.000 0.654 370 V HN 0.186 nan 8.190 nan 0.000 0.451 371 K N -0.324 120.020 120.400 -0.094 0.000 2.057 371 K HA -0.125 4.193 4.320 -0.004 0.000 0.207 371 K C 2.189 178.650 176.600 -0.231 0.000 1.049 371 K CA 1.361 57.567 56.287 -0.135 0.000 0.931 371 K CB -0.275 32.173 32.500 -0.086 0.000 0.714 371 K HN 0.334 nan 8.250 nan 0.000 0.440 372 L N 1.117 122.178 121.223 -0.269 0.000 2.027 372 L HA -0.153 4.185 4.340 -0.004 0.000 0.206 372 L C 2.223 178.881 176.870 -0.353 0.000 1.074 372 L CA 1.333 55.950 54.840 -0.372 0.000 0.745 372 L CB -0.180 41.542 42.059 -0.561 0.000 0.898 372 L HN 0.197 nan 8.230 nan 0.000 0.433 373 I N -0.292 120.138 120.570 -0.233 0.000 2.226 373 I HA -0.357 3.811 4.170 -0.004 0.000 0.245 373 I C 2.613 178.455 176.117 -0.459 0.000 1.100 373 I CA 1.271 62.426 61.300 -0.242 0.000 1.374 373 I CB -0.330 37.624 38.000 -0.077 0.000 1.057 373 I HN 0.361 nan 8.210 nan 0.000 0.413 374 Q N 0.055 119.555 119.800 -0.500 0.000 2.135 374 Q HA -0.202 4.136 4.340 -0.004 0.000 0.204 374 Q C 2.252 177.748 176.000 -0.839 0.000 0.981 374 Q CA 2.172 57.446 55.803 -0.882 0.000 0.856 374 Q CB -0.330 27.837 28.738 -0.951 0.000 0.902 374 Q HN 0.521 nan 8.270 nan 0.000 0.425 375 T N 0.796 115.044 114.554 -0.510 0.000 2.737 375 T HA -0.112 4.236 4.350 -0.004 0.000 0.265 375 T C 1.837 176.388 174.700 -0.247 0.000 1.038 375 T CA 1.130 63.058 62.100 -0.286 0.000 1.144 375 T CB -0.134 68.590 68.868 -0.240 0.000 0.866 375 T HN 0.217 nan 8.240 nan 0.000 0.434 376 M N 0.452 119.772 119.600 -0.466 0.000 2.080 376 M HA -0.064 4.413 4.480 -0.004 0.000 0.260 376 M C 2.428 178.557 176.300 -0.285 0.000 1.068 376 M CA 1.737 56.789 55.300 -0.413 0.000 1.109 376 M CB -0.488 31.852 32.600 -0.434 0.000 1.342 376 M HN 0.252 nan 8.290 nan 0.000 0.405 377 M N -1.131 118.137 119.600 -0.552 0.000 2.117 377 M HA -0.205 4.273 4.480 -0.004 0.000 0.262 377 M C 2.189 178.511 176.300 0.037 0.000 1.065 377 M CA 1.515 56.552 55.300 -0.439 0.000 1.114 377 M CB -0.677 31.623 32.600 -0.500 0.000 1.361 377 M HN 0.174 nan 8.290 nan 0.000 0.408 378 F N 1.247 121.143 119.950 -0.091 0.000 2.069 378 F HA -0.193 4.331 4.527 -0.004 0.000 0.298 378 F C 2.275 178.101 175.800 0.043 0.000 1.113 378 F CA 1.464 59.541 58.000 0.127 0.000 1.214 378 F CB -0.758 38.328 39.000 0.143 0.000 0.978 378 F HN -0.191 nan 8.300 nan 0.000 0.474 379 V N 0.242 120.166 119.914 0.016 0.000 2.287 379 V HA -0.323 3.795 4.120 -0.004 0.000 0.248 379 V C 2.585 178.725 176.094 0.077 0.000 1.053 379 V CA 2.183 64.435 62.300 -0.080 0.000 1.027 379 V CB -1.259 30.578 31.823 0.023 0.000 0.646 379 V HN 0.534 nan 8.190 nan 0.000 0.447 380 S N -0.482 115.310 115.700 0.155 0.000 2.383 380 S HA -0.186 4.282 4.470 -0.004 0.000 0.227 380 S C 1.801 176.481 174.600 0.133 0.000 1.026 380 S CA 1.174 59.494 58.200 0.201 0.000 0.981 380 S CB -0.401 62.969 63.200 0.282 0.000 0.818 380 S HN 0.613 nan 8.310 nan 0.000 0.472 381 E N 1.196 121.451 120.200 0.092 0.000 2.106 381 E HA -0.015 4.333 4.350 -0.004 0.000 0.192 381 E C 2.318 178.882 176.600 -0.060 0.000 0.984 381 E CA 0.849 57.278 56.400 0.048 0.000 0.806 381 E CB -0.551 29.213 29.700 0.106 0.000 0.750 381 E HN 0.457 nan 8.360 nan 0.000 0.458 382 V N 1.826 121.641 119.914 -0.165 0.000 2.307 382 V HA -0.226 3.892 4.120 -0.004 0.000 0.245 382 V C 2.554 178.653 176.094 0.007 0.000 1.045 382 V CA 1.582 63.744 62.300 -0.230 0.000 1.024 382 V CB -0.432 31.093 31.823 -0.497 0.000 0.651 382 V HN 0.211 nan 8.190 nan 0.000 0.449 383 K N 0.233 120.751 120.400 0.197 0.000 2.074 383 K HA -0.263 4.054 4.320 -0.004 0.000 0.209 383 K C 2.005 178.647 176.600 0.071 0.000 1.048 383 K CA 2.004 58.430 56.287 0.231 0.000 0.926 383 K CB -0.228 32.381 32.500 0.182 0.000 0.713 383 K HN 0.470 nan 8.250 nan 0.000 0.444 384 N N 1.003 119.723 118.700 0.033 0.000 2.120 384 N HA -0.152 4.586 4.740 -0.004 0.000 0.188 384 N C 1.922 177.402 175.510 -0.049 0.000 1.024 384 N CA 1.227 54.275 53.050 -0.002 0.000 0.852 384 N CB -0.354 38.133 38.487 0.000 0.000 1.003 384 N HN 0.248 nan 8.380 nan 0.000 0.424 385 I N 0.637 121.134 120.570 -0.123 0.000 2.163 385 I HA -0.265 3.902 4.170 -0.004 0.000 0.243 385 I C 2.214 178.279 176.117 -0.088 0.000 1.085 385 I CA 0.711 61.874 61.300 -0.229 0.000 1.347 385 I CB -0.312 37.427 38.000 -0.436 0.000 1.044 385 I HN 0.038 nan 8.210 nan 0.000 0.408 386 L N 0.937 122.148 121.223 -0.021 0.000 2.021 386 L HA -0.215 4.123 4.340 -0.004 0.000 0.215 386 L C 1.560 178.438 176.870 0.014 0.000 1.074 386 L CA 1.646 56.503 54.840 0.028 0.000 0.760 386 L CB -0.614 41.502 42.059 0.094 0.000 0.889 386 L HN 0.321 nan 8.230 nan 0.000 0.433 387 E N 1.709 121.912 120.200 0.005 0.000 2.104 387 E HA 0.220 4.568 4.350 -0.004 0.000 0.278 387 E C -0.415 176.189 176.600 0.006 0.000 1.127 387 E CA -0.091 56.311 56.400 0.004 0.000 0.897 387 E CB 0.679 30.379 29.700 0.000 0.000 1.043 387 E HN 0.147 nan 8.360 nan 0.000 0.410 403 I N 3.883 124.487 120.570 0.057 0.000 2.618 403 I HA 0.294 4.462 4.170 -0.004 0.000 0.284 403 I C -1.673 174.361 176.117 -0.139 0.000 1.146 403 I CA -1.556 59.744 61.300 -0.001 0.000 1.425 403 I CB 0.447 38.464 38.000 0.029 0.000 1.383 403 I HN 0.518 nan 8.210 nan 0.000 0.562 404 P HA 0.085 nan 4.420 nan 0.000 0.269 404 P C -0.974 176.288 177.300 -0.062 0.000 1.215 404 P CA -0.191 62.652 63.100 -0.429 0.000 0.780 404 P CB 1.321 32.867 31.700 -0.256 0.000 0.898 405 L N 2.430 123.663 121.223 0.016 0.000 2.362 405 L HA 0.411 4.748 4.340 -0.004 0.000 0.275 405 L C -0.911 176.016 176.870 0.094 0.000 0.998 405 L CA -1.110 53.730 54.840 0.000 0.000 0.820 405 L CB 2.175 44.130 42.059 -0.173 0.000 1.270 405 L HN 0.073 nan 8.230 nan 0.000 0.415 406 V N 5.562 125.542 119.914 0.109 0.000 2.370 406 V HA 0.343 4.461 4.120 -0.004 0.000 0.283 406 V C -0.323 175.855 176.094 0.139 0.000 1.023 406 V CA -0.597 61.815 62.300 0.186 0.000 0.857 406 V CB 1.766 33.732 31.823 0.239 0.000 0.985 406 V HN 0.536 nan 8.190 nan 0.000 0.443 407 L N 6.715 128.051 121.223 0.187 0.000 2.316 407 L HA 0.652 4.990 4.340 -0.004 0.000 0.280 407 L C -0.413 176.636 176.870 0.300 0.000 1.006 407 L CA 0.196 55.150 54.840 0.190 0.000 0.836 407 L CB 0.860 42.977 42.059 0.097 0.000 1.221 407 L HN 0.715 nan 8.230 nan 0.000 0.418 408 C N 4.418 123.881 119.300 0.272 0.000 2.341 408 C HA 0.983 5.441 4.460 -0.004 0.000 0.338 408 C C 0.412 175.560 174.990 0.264 0.000 1.257 408 C CA -0.302 58.878 59.018 0.270 0.000 1.883 408 C CB 0.157 28.026 27.740 0.215 0.000 2.334 408 C HN 1.043 nan 8.230 nan 0.000 0.524 409 A N 1.787 124.773 122.820 0.278 0.000 2.594 409 A HA 0.587 4.905 4.320 -0.004 0.000 0.296 409 A C -1.498 176.216 177.584 0.217 0.000 1.061 409 A CA -0.338 51.830 52.037 0.219 0.000 0.689 409 A CB 0.911 20.048 19.000 0.229 0.000 1.280 409 A HN 0.742 nan 8.150 nan 0.000 0.406 410 D N 2.064 122.525 120.400 0.101 0.000 2.374 410 D HA 0.357 4.995 4.640 -0.004 0.000 0.240 410 D C 0.519 176.957 176.300 0.231 0.000 1.229 410 D CA -0.033 54.028 54.000 0.101 0.000 0.895 410 D CB 0.435 41.098 40.800 -0.230 0.000 1.046 410 D HN 0.413 nan 8.370 nan 0.000 0.498 411 L N 2.937 124.341 121.223 0.302 0.000 2.567 411 L HA 0.137 4.475 4.340 -0.004 0.000 0.225 411 L C 0.676 177.674 176.870 0.213 0.000 1.119 411 L CA -0.105 54.882 54.840 0.244 0.000 0.871 411 L CB -0.479 41.723 42.059 0.238 0.000 1.036 411 L HN 0.469 nan 8.230 nan 0.000 0.459 412 N N -0.297 118.556 118.700 0.254 0.000 2.708 412 N HA -0.175 4.563 4.740 -0.004 0.000 0.249 412 N C -0.728 174.872 175.510 0.150 0.000 1.097 412 N CA 0.589 53.752 53.050 0.188 0.000 0.710 412 N CB -0.711 37.859 38.487 0.138 0.000 1.032 412 N HN 0.225 nan 8.380 nan 0.000 0.551 413 S N 0.030 115.873 115.700 0.238 0.000 2.571 413 S HA 0.519 4.987 4.470 -0.004 0.000 0.284 413 S C -0.027 174.776 174.600 0.338 0.000 1.128 413 S CA -0.871 57.451 58.200 0.204 0.000 0.970 413 S CB 2.007 65.267 63.200 0.101 0.000 1.039 413 S HN 0.174 nan 8.310 nan 0.000 0.485 414 L N 2.725 124.117 121.223 0.282 0.000 2.466 414 L HA 0.306 4.643 4.340 -0.004 0.000 0.257 414 L C -1.528 175.524 176.870 0.304 0.000 1.189 414 L CA -2.037 52.993 54.840 0.316 0.000 0.813 414 L CB 0.402 42.612 42.059 0.251 0.000 1.118 414 L HN 0.405 nan 8.230 nan 0.000 0.471 415 P HA -0.133 nan 4.420 nan 0.000 0.222 415 P C 0.325 177.730 177.300 0.174 0.000 1.147 415 P CA 0.909 64.179 63.100 0.283 0.000 0.790 415 P CB 0.011 31.867 31.700 0.261 0.000 0.780 416 D N -1.394 119.095 120.400 0.148 0.000 2.325 416 D HA -0.012 4.626 4.640 -0.004 0.000 0.225 416 D C 0.255 176.622 176.300 0.111 0.000 1.096 416 D CA -0.015 54.056 54.000 0.118 0.000 0.844 416 D CB -0.637 40.225 40.800 0.104 0.000 0.925 416 D HN 0.103 nan 8.370 nan 0.000 0.513 417 S N -1.561 114.194 115.700 0.092 0.000 2.632 417 S HA 0.484 4.952 4.470 -0.004 0.000 0.267 417 S C 1.692 176.269 174.600 -0.037 0.000 1.276 417 S CA -0.269 57.953 58.200 0.036 0.000 0.998 417 S CB 1.396 64.602 63.200 0.010 0.000 0.953 417 S HN 0.098 nan 8.310 nan 0.000 0.547 418 G N 0.283 108.930 108.800 -0.255 0.000 2.442 418 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.219 418 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.219 418 G C 1.196 175.918 174.900 -0.298 0.000 1.141 418 G CA 0.865 45.594 45.100 -0.617 0.000 0.763 418 G HN 0.603 nan 8.290 nan 0.000 0.554 419 V N 0.342 120.114 119.914 -0.236 0.000 2.287 419 V HA -0.190 3.927 4.120 -0.004 0.000 0.248 419 V C 3.016 179.058 176.094 -0.088 0.000 1.053 419 V CA 1.746 63.952 62.300 -0.156 0.000 1.027 419 V CB -0.331 31.406 31.823 -0.142 0.000 0.646 419 V HN 0.272 nan 8.190 nan 0.000 0.447 420 V N -0.350 119.511 119.914 -0.089 0.000 2.488 420 V HA -0.193 3.924 4.120 -0.004 0.000 0.246 420 V C 2.398 178.494 176.094 0.003 0.000 1.046 420 V CA 1.914 64.166 62.300 -0.080 0.000 1.053 420 V CB -0.466 31.328 31.823 -0.048 0.000 0.679 420 V HN 0.682 nan 8.190 nan 0.000 0.458 421 E N -0.218 120.004 120.200 0.036 0.000 2.110 421 E HA -0.289 4.059 4.350 -0.004 0.000 0.193 421 E C 2.181 178.828 176.600 0.078 0.000 0.988 421 E CA 1.760 58.205 56.400 0.075 0.000 0.804 421 E CB -0.251 29.519 29.700 0.117 0.000 0.745 421 E HN 0.709 nan 8.360 nan 0.000 0.458 422 Y N 1.240 121.514 120.300 -0.043 0.000 2.114 422 Y HA -0.186 4.362 4.550 -0.004 0.000 0.284 422 Y C 2.010 177.944 175.900 0.056 0.000 1.143 422 Y CA 1.810 59.912 58.100 0.003 0.000 1.135 422 Y CB -0.390 38.043 38.460 -0.046 0.000 0.980 422 Y HN 0.000 nan 8.280 nan 0.000 0.499 423 L N -0.634 120.463 121.223 -0.210 0.000 2.083 423 L HA -0.229 4.108 4.340 -0.004 0.000 0.209 423 L C 2.475 179.219 176.870 -0.210 0.000 1.083 423 L CA 1.627 56.199 54.840 -0.447 0.000 0.752 423 L CB -0.626 40.899 42.059 -0.891 0.000 0.899 423 L HN 0.181 nan 8.230 nan 0.000 0.433 424 S N -0.354 115.302 115.700 -0.074 0.000 2.406 424 S HA -0.011 4.456 4.470 -0.004 0.000 0.224 424 S C 1.343 175.962 174.600 0.032 0.000 1.030 424 S CA 0.749 58.994 58.200 0.075 0.000 0.958 424 S CB -0.066 63.219 63.200 0.142 0.000 0.811 424 S HN 0.444 nan 8.310 nan 0.000 0.489 425 N N 0.565 119.259 118.700 -0.010 0.000 2.230 425 N HA 0.230 4.967 4.740 -0.004 0.000 0.202 425 N C 1.060 176.482 175.510 -0.147 0.000 1.119 425 N CA 0.639 53.665 53.050 -0.039 0.000 0.851 425 N CB 0.410 38.897 38.487 -0.001 0.000 0.990 425 N HN 0.419 nan 8.380 nan 0.000 0.497 426 G N -0.595 108.034 108.800 -0.285 0.000 2.168 426 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.263 426 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.263 426 G C 0.393 174.903 174.900 -0.650 0.000 0.977 426 G CA 0.421 45.029 45.100 -0.821 0.000 0.659 426 G HN 0.811 nan 8.290 nan 0.000 0.533 427 G N -2.560 106.069 108.800 -0.285 0.000 2.328 427 G HA2 0.735 4.693 3.960 -0.004 0.000 0.295 427 G HA3 0.735 4.693 3.960 -0.004 0.000 0.295 427 G C -0.904 174.106 174.900 0.183 0.000 1.413 427 G CA 0.442 45.539 45.100 -0.005 0.000 0.817 427 G HN 1.742 nan 8.290 nan 0.000 0.546 428 V N -2.483 117.626 119.914 0.326 0.000 3.114 428 V HA 0.933 5.051 4.120 -0.004 0.000 0.308 428 V C 0.610 176.863 176.094 0.265 0.000 1.168 428 V CA -0.745 61.731 62.300 0.294 0.000 1.015 428 V CB 1.155 33.170 31.823 0.319 0.000 1.050 428 V HN 2.368 nan 8.190 nan 0.000 0.433 429 A N 1.488 124.458 122.820 0.249 0.000 2.520 429 A HA 0.354 4.671 4.320 -0.004 0.000 0.245 429 A C 0.995 178.751 177.584 0.286 0.000 1.072 429 A CA 0.554 52.716 52.037 0.208 0.000 0.761 429 A CB -0.082 19.013 19.000 0.159 0.000 1.004 429 A HN 1.247 nan 8.150 nan 0.000 0.499 430 D N 1.457 121.952 120.400 0.158 0.000 2.378 430 D HA -0.117 4.521 4.640 -0.004 0.000 0.227 430 D C 0.304 176.614 176.300 0.016 0.000 1.012 430 D CA 0.940 54.962 54.000 0.037 0.000 0.905 430 D CB -0.220 40.535 40.800 -0.076 0.000 0.895 430 D HN 0.542 nan 8.370 nan 0.000 0.532 431 N N -0.513 118.275 118.700 0.146 0.000 2.275 431 N HA -0.036 4.702 4.740 -0.004 0.000 0.236 431 N C 0.251 175.921 175.510 0.267 0.000 1.154 431 N CA -0.601 52.547 53.050 0.165 0.000 0.866 431 N CB -0.803 37.726 38.487 0.071 0.000 1.093 431 N HN 0.124 nan 8.380 nan 0.000 0.515 432 H N 2.503 121.766 119.070 0.321 0.000 3.092 432 H HA -0.069 4.485 4.556 -0.004 0.000 0.332 432 H C 1.341 176.750 175.328 0.134 0.000 1.029 432 H CA 0.939 57.095 56.048 0.180 0.000 1.376 432 H CB 1.190 30.996 29.762 0.073 0.000 1.329 432 H HN 0.419 nan 8.280 nan 0.000 0.598 433 K N 3.336 123.787 120.400 0.084 0.000 2.218 433 K HA -0.193 4.125 4.320 -0.004 0.000 0.205 433 K C 0.646 177.356 176.600 0.182 0.000 1.046 433 K CA 1.968 58.327 56.287 0.120 0.000 0.933 433 K CB 0.103 32.607 32.500 0.006 0.000 0.728 433 K HN 0.431 nan 8.250 nan 0.000 0.454 434 D N 0.244 120.825 120.400 0.302 0.000 2.309 434 D HA -0.084 4.554 4.640 -0.004 0.000 0.212 434 D C 1.180 177.373 176.300 -0.179 0.000 0.968 434 D CA 0.764 54.715 54.000 -0.082 0.000 0.882 434 D CB -0.161 40.404 40.800 -0.391 0.000 0.918 434 D HN 0.258 nan 8.370 nan 0.000 0.503 435 F N 1.317 121.292 119.950 0.042 0.000 2.456 435 F HA 0.033 4.559 4.527 -0.002 0.000 0.298 435 F C 0.961 176.750 175.800 -0.018 0.000 1.104 435 F CA 0.116 58.116 58.000 -0.001 0.000 1.435 435 F CB -0.538 38.474 39.000 0.019 0.000 1.078 435 F HN -0.165 nan 8.300 nan 0.000 0.546 443 C N 2.154 121.379 119.300 -0.124 0.000 2.409 443 C HA 0.225 4.682 4.460 -0.004 0.000 0.288 443 C C 2.458 177.290 174.990 -0.263 0.000 1.395 443 C CA 0.960 59.879 59.018 -0.164 0.000 1.792 443 C CB -1.783 25.900 27.740 -0.096 0.000 1.847 443 C HN 0.610 nan 8.230 nan 0.000 0.534 444 L N -0.214 120.903 121.223 -0.176 0.000 2.131 444 L HA -0.117 4.221 4.340 -0.004 0.000 0.210 444 L C 2.898 179.666 176.870 -0.169 0.000 1.092 444 L CA 1.329 56.105 54.840 -0.107 0.000 0.759 444 L CB -0.659 41.307 42.059 -0.154 0.000 0.903 444 L HN 0.282 nan 8.230 nan 0.000 0.435 445 M N -0.496 118.991 119.600 -0.189 0.000 2.460 445 M HA -0.110 4.367 4.480 -0.004 0.000 0.263 445 M C 1.697 177.862 176.300 -0.225 0.000 1.071 445 M CA 0.962 56.178 55.300 -0.139 0.000 1.096 445 M CB -1.172 31.369 32.600 -0.099 0.000 1.408 445 M HN 0.303 nan 8.290 nan 0.000 0.463 446 N N 0.240 118.658 118.700 -0.469 0.000 2.430 446 N HA -0.133 4.604 4.740 -0.004 0.000 0.186 446 N C 0.710 175.900 175.510 -0.534 0.000 1.032 446 N CA 1.213 53.902 53.050 -0.603 0.000 0.893 446 N CB -0.067 37.848 38.487 -0.952 0.000 0.957 446 N HN 0.339 nan 8.380 nan 0.000 0.442 447 F N -0.497 119.471 119.950 0.030 0.000 2.682 447 F HA 0.303 4.829 4.527 -0.002 0.000 0.308 447 F C 1.051 176.910 175.800 0.098 0.000 1.093 447 F CA -0.686 57.349 58.000 0.058 0.000 1.244 447 F CB -0.204 38.819 39.000 0.038 0.000 1.052 447 F HN -0.313 nan 8.300 nan 0.000 0.573 448 S N 1.133 116.928 115.700 0.158 0.000 2.523 448 S HA 0.631 5.099 4.470 -0.004 0.000 0.275 448 S C -0.211 174.454 174.600 0.109 0.000 1.281 448 S CA -0.326 57.962 58.200 0.146 0.000 1.050 448 S CB -0.074 63.173 63.200 0.078 0.000 0.937 448 S HN 0.470 nan 8.310 nan 0.000 0.492 458 G N 1.581 110.385 108.800 0.007 0.000 2.238 458 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.217 458 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.217 458 G C 0.273 175.198 174.900 0.042 0.000 0.996 458 G CA 0.143 45.254 45.100 0.018 0.000 0.632 458 G HN 0.127 nan 8.290 nan 0.000 0.503 459 R N -0.315 120.213 120.500 0.047 0.000 2.628 459 R HA 0.642 4.980 4.340 -0.004 0.000 0.288 459 R C -0.932 175.426 176.300 0.096 0.000 0.980 459 R CA -0.838 55.311 56.100 0.082 0.000 0.891 459 R CB 1.545 31.886 30.300 0.068 0.000 1.188 459 R HN 0.139 nan 8.270 nan 0.000 0.450 460 I N 1.002 121.667 120.570 0.159 0.000 2.365 460 I HA 0.259 4.427 4.170 -0.004 0.000 0.291 460 I C 0.509 176.779 176.117 0.255 0.000 1.004 460 I CA 0.122 61.545 61.300 0.205 0.000 1.311 460 I CB 1.889 40.043 38.000 0.257 0.000 1.401 460 I HN 0.370 nan 8.210 nan 0.000 0.491 461 T N 4.465 119.146 114.554 0.212 0.000 2.863 461 T HA 0.603 4.951 4.350 -0.004 0.000 0.285 461 T C -1.011 173.788 174.700 0.165 0.000 1.009 461 T CA -0.559 61.607 62.100 0.110 0.000 0.989 461 T CB 0.581 69.471 68.868 0.038 0.000 1.004 461 T HN 0.780 nan 8.240 nan 0.000 0.455 462 H N -0.220 118.860 119.070 0.017 0.000 2.865 462 H HA 0.691 5.245 4.556 -0.004 0.000 0.372 462 H C 0.726 176.018 175.328 -0.061 0.000 1.173 462 H CA -0.835 55.223 56.048 0.017 0.000 1.147 462 H CB 1.299 31.107 29.762 0.075 0.000 1.805 462 H HN 0.609 nan 8.280 nan 0.000 0.553 463 G N 0.871 109.650 108.800 -0.035 0.000 3.088 463 G HA2 0.120 4.078 3.960 -0.004 0.000 0.217 463 G HA3 0.120 4.078 3.960 -0.004 0.000 0.217 463 G C -0.534 174.262 174.900 -0.173 0.000 1.159 463 G CA -0.318 44.673 45.100 -0.182 0.000 0.760 463 G HN 0.359 nan 8.290 nan 0.000 0.550 464 F N 0.399 120.534 119.950 0.309 0.000 2.403 464 F HA 0.404 4.929 4.527 -0.004 0.000 0.320 464 F C 0.940 176.851 175.800 0.184 0.000 1.176 464 F CA -0.150 57.987 58.000 0.228 0.000 1.206 464 F CB 0.918 39.990 39.000 0.120 0.000 1.235 464 F HN -0.091 nan 8.300 nan 0.000 0.565 465 Q N 2.889 122.875 119.800 0.311 0.000 2.558 465 Q HA 0.410 4.748 4.340 -0.004 0.000 0.252 465 Q C -1.266 174.823 176.000 0.148 0.000 1.015 465 Q CA -0.254 55.648 55.803 0.164 0.000 0.720 465 Q CB 1.756 30.558 28.738 0.107 0.000 1.215 465 Q HN 0.552 nan 8.270 nan 0.000 0.500 466 L N 1.139 122.446 121.223 0.140 0.000 2.334 466 L HA 0.616 4.953 4.340 -0.004 0.000 0.272 466 L C -0.183 176.706 176.870 0.032 0.000 1.020 466 L CA -0.663 54.218 54.840 0.069 0.000 0.812 466 L CB 1.610 43.711 42.059 0.069 0.000 1.264 466 L HN 0.202 nan 8.230 nan 0.000 0.439 467 K N 0.398 120.693 120.400 -0.176 0.000 2.464 467 K HA 0.354 4.671 4.320 -0.004 0.000 0.253 467 K C -1.062 175.376 176.600 -0.270 0.000 0.933 467 K CA -0.477 55.675 56.287 -0.226 0.000 0.801 467 K CB 2.255 34.473 32.500 -0.470 0.000 1.271 467 K HN 0.510 nan 8.250 nan 0.000 0.430 468 S N 1.914 117.469 115.700 -0.242 0.000 2.528 468 S HA 0.216 4.684 4.470 -0.004 0.000 0.277 468 S C 1.149 175.739 174.600 -0.016 0.000 1.297 468 S CA 0.031 57.935 58.200 -0.493 0.000 1.052 468 S CB 1.064 63.993 63.200 -0.452 0.000 0.917 468 S HN 0.705 nan 8.310 nan 0.000 0.492 469 A N 4.686 127.584 122.820 0.130 0.000 2.076 469 A HA -0.040 4.278 4.320 -0.004 0.000 0.220 469 A C 0.933 178.466 177.584 -0.086 0.000 1.160 469 A CA 1.367 53.479 52.037 0.126 0.000 0.653 469 A CB -0.530 18.506 19.000 0.059 0.000 0.801 469 A HN 0.928 nan 8.150 nan 0.000 0.455 470 Y N 0.296 120.558 120.300 -0.063 0.000 2.696 470 Y HA 0.202 4.750 4.550 -0.004 0.000 0.260 470 Y C 0.708 176.573 175.900 -0.059 0.000 1.165 470 Y CA -0.448 57.599 58.100 -0.088 0.000 1.189 470 Y CB 0.027 38.416 38.460 -0.119 0.000 1.180 470 Y HN 0.562 nan 8.280 nan 0.000 0.538 471 E N -0.178 120.067 120.200 0.074 0.000 2.438 471 E HA -0.054 4.293 4.350 -0.004 0.000 0.261 471 E C -0.205 176.423 176.600 0.047 0.000 1.103 471 E CA 0.199 56.641 56.400 0.070 0.000 0.959 471 E CB 0.084 29.818 29.700 0.058 0.000 0.958 471 E HN 0.471 nan 8.360 nan 0.000 0.447 472 N N 1.475 120.206 118.700 0.052 0.000 2.758 472 N HA -0.256 4.482 4.740 -0.004 0.000 0.248 472 N C -1.119 174.401 175.510 0.016 0.000 1.076 472 N CA 0.626 53.694 53.050 0.031 0.000 0.696 472 N CB -1.522 36.974 38.487 0.016 0.000 0.979 472 N HN 0.812 nan 8.380 nan 0.000 0.550 473 N N -2.005 116.712 118.700 0.028 0.000 2.780 473 N HA -0.202 4.536 4.740 -0.004 0.000 0.248 473 N C 0.231 175.730 175.510 -0.020 0.000 1.102 473 N CA 0.390 53.441 53.050 0.002 0.000 0.697 473 N CB -0.651 37.832 38.487 -0.007 0.000 1.028 473 N HN 0.171 nan 8.380 nan 0.000 0.554 474 L N -0.829 120.404 121.223 0.017 0.000 2.291 474 L HA 0.156 4.494 4.340 -0.004 0.000 0.214 474 L C 0.972 177.843 176.870 0.002 0.000 1.120 474 L CA 1.628 56.474 54.840 0.011 0.000 0.799 474 L CB -0.033 42.031 42.059 0.009 0.000 0.925 474 L HN 0.406 nan 8.230 nan 0.000 0.446 475 M N -0.295 119.284 119.600 -0.034 0.000 2.383 475 M HA 0.292 4.769 4.480 -0.004 0.000 0.325 475 M C -1.501 174.633 176.300 -0.276 0.000 1.092 475 M CA -1.460 53.709 55.300 -0.218 0.000 0.961 475 M CB 2.360 34.781 32.600 -0.299 0.000 1.672 475 M HN -0.265 nan 8.290 nan 0.000 0.438 476 P HA 0.027 nan 4.420 nan 0.000 0.240 476 P C -1.207 175.904 177.300 -0.314 0.000 1.190 476 P CA 1.077 63.938 63.100 -0.398 0.000 0.781 476 P CB 0.133 31.537 31.700 -0.493 0.000 0.931 477 Y N -5.984 114.287 120.300 -0.047 0.000 2.713 477 Y HA 0.587 5.135 4.550 -0.004 0.000 0.335 477 Y C 0.534 176.446 175.900 0.020 0.000 1.222 477 Y CA -1.062 57.030 58.100 -0.012 0.000 1.061 477 Y CB -0.117 38.373 38.460 0.049 0.000 1.314 477 Y HN -0.486 nan 8.280 nan 0.000 0.453 478 T N -0.304 114.436 114.554 0.310 0.000 3.010 478 T HA 0.193 4.540 4.350 -0.004 0.000 0.253 478 T C -0.374 174.488 174.700 0.270 0.000 0.939 478 T CA 0.103 62.356 62.100 0.255 0.000 0.910 478 T CB -0.028 68.864 68.868 0.040 0.000 1.226 478 T HN 0.688 nan 8.240 nan 0.000 0.508 479 N N 0.361 119.158 118.700 0.163 0.000 2.342 479 N HA 0.365 5.102 4.740 -0.004 0.000 0.293 479 N C -2.002 173.557 175.510 0.081 0.000 1.026 479 N CA -0.335 52.663 53.050 -0.086 0.000 0.857 479 N CB 1.458 39.882 38.487 -0.104 0.000 1.256 479 N HN 0.130 nan 8.380 nan 0.000 0.484 480 Y N 3.169 123.403 120.300 -0.111 0.000 2.373 480 Y HA 0.263 4.810 4.550 -0.004 0.000 0.327 480 Y C -0.872 174.993 175.900 -0.060 0.000 1.036 480 Y CA -0.262 57.729 58.100 -0.182 0.000 1.265 480 Y CB 0.836 39.234 38.460 -0.102 0.000 1.108 480 Y HN 0.569 nan 8.280 nan 0.000 0.471 481 T N 0.894 115.287 114.554 -0.268 0.000 2.838 481 T HA 0.269 4.616 4.350 -0.004 0.000 0.292 481 T C 0.350 174.896 174.700 -0.256 0.000 1.113 481 T CA -0.641 61.430 62.100 -0.048 0.000 1.008 481 T CB 0.957 69.996 68.868 0.286 0.000 1.259 481 T HN 0.412 nan 8.240 nan 0.000 0.520 482 F N 1.150 120.911 119.950 -0.314 0.000 2.102 482 F HA -0.033 4.492 4.527 -0.004 0.000 0.298 482 F C 1.775 177.480 175.800 -0.159 0.000 1.105 482 F CA 1.901 59.702 58.000 -0.332 0.000 1.239 482 F CB -0.138 38.689 39.000 -0.288 0.000 0.991 482 F HN 0.578 nan 8.300 nan 0.000 0.474 483 D N -1.318 119.171 120.400 0.149 0.000 2.289 483 D HA -0.006 4.632 4.640 -0.004 0.000 0.207 483 D C -0.362 175.997 176.300 0.098 0.000 0.966 483 D CA 0.827 54.891 54.000 0.107 0.000 0.868 483 D CB 0.154 41.071 40.800 0.195 0.000 0.943 483 D HN 0.192 nan 8.370 nan 0.000 0.514 484 F N 0.811 120.706 119.950 -0.091 0.000 2.588 484 F HA 0.340 4.865 4.527 -0.004 0.000 0.318 484 F C -1.392 174.327 175.800 -0.134 0.000 1.155 484 F CA -0.880 57.072 58.000 -0.080 0.000 0.967 484 F CB 1.395 40.388 39.000 -0.012 0.000 1.236 484 F HN -0.466 nan 8.300 nan 0.000 0.455 485 K N 4.824 124.680 120.400 -0.908 0.000 2.463 485 K HA 0.827 5.145 4.320 -0.004 0.000 0.255 485 K C -0.655 175.445 176.600 -0.833 0.000 0.942 485 K CA -1.008 54.857 56.287 -0.702 0.000 0.814 485 K CB 2.134 34.333 32.500 -0.502 0.000 1.122 485 K HN 0.872 nan 8.250 nan 0.000 0.425 486 G N 0.493 108.983 108.800 -0.516 0.000 2.523 486 G HA2 0.301 4.259 3.960 -0.004 0.000 0.291 486 G HA3 0.301 4.259 3.960 -0.004 0.000 0.291 486 G C -1.555 173.390 174.900 0.075 0.000 1.450 486 G CA -0.686 44.278 45.100 -0.226 0.000 0.790 486 G HN 0.256 nan 8.290 nan 0.000 0.496 487 V N 1.418 121.381 119.914 0.081 0.000 2.405 487 V HA 0.304 4.422 4.120 -0.004 0.000 0.264 487 V C 1.127 177.261 176.094 0.066 0.000 1.048 487 V CA 0.287 62.587 62.300 0.001 0.000 0.966 487 V CB 0.352 32.116 31.823 -0.099 0.000 1.015 487 V HN 0.718 nan 8.190 nan 0.000 0.477 488 I N -0.326 120.293 120.570 0.081 0.000 4.338 488 I HA 0.510 4.677 4.170 -0.004 0.000 0.329 488 I C -0.027 176.217 176.117 0.212 0.000 1.378 488 I CA -0.058 61.399 61.300 0.261 0.000 1.170 488 I CB 0.712 38.925 38.000 0.355 0.000 1.206 488 I HN 0.335 nan 8.210 nan 0.000 0.432 489 D N 0.908 121.244 120.400 -0.106 0.000 2.342 489 D HA 0.509 5.147 4.640 -0.004 0.000 0.243 489 D C -1.517 174.573 176.300 -0.351 0.000 1.019 489 D CA -0.075 53.918 54.000 -0.011 0.000 0.864 489 D CB 2.489 43.325 40.800 0.061 0.000 1.315 489 D HN 0.005 nan 8.370 nan 0.000 0.468 490 Y N -0.072 120.302 120.300 0.124 0.000 2.519 490 Y HA 0.428 4.976 4.550 -0.003 0.000 0.336 490 Y C -0.388 175.587 175.900 0.125 0.000 1.089 490 Y CA -0.862 57.291 58.100 0.088 0.000 1.025 490 Y CB 1.888 40.481 38.460 0.223 0.000 1.318 490 Y HN 0.135 nan 8.280 nan 0.000 0.452 491 I N 3.509 124.200 120.570 0.201 0.000 2.410 491 I HA 0.382 4.550 4.170 -0.004 0.000 0.286 491 I C -1.289 174.910 176.117 0.137 0.000 1.009 491 I CA -0.387 61.054 61.300 0.235 0.000 1.111 491 I CB 0.992 39.136 38.000 0.239 0.000 1.262 491 I HN 0.381 nan 8.210 nan 0.000 0.443 492 F N 6.219 126.316 119.950 0.244 0.000 2.522 492 F HA 0.604 5.130 4.527 -0.003 0.000 0.324 492 F C -0.350 175.557 175.800 0.179 0.000 1.077 492 F CA -0.554 57.533 58.000 0.145 0.000 0.944 492 F CB 1.741 40.765 39.000 0.040 0.000 1.175 492 F HN 0.322 nan 8.300 nan 0.000 0.468 493 Y N -1.795 118.669 120.300 0.274 0.000 2.562 493 Y HA 0.607 5.155 4.550 -0.003 0.000 0.345 493 Y C -0.870 175.159 175.900 0.216 0.000 1.045 493 Y CA -1.896 56.322 58.100 0.197 0.000 1.028 493 Y CB 0.695 39.243 38.460 0.146 0.000 1.297 493 Y HN 0.369 nan 8.280 nan 0.000 0.463 494 S N 3.143 119.029 115.700 0.311 0.000 2.465 494 S HA 0.039 4.506 4.470 -0.004 0.000 0.307 494 S C 0.996 175.845 174.600 0.416 0.000 1.187 494 S CA -0.332 58.066 58.200 0.329 0.000 1.141 494 S CB 0.200 63.639 63.200 0.398 0.000 1.108 494 S HN 0.823 nan 8.310 nan 0.000 0.525 495 K N 2.147 122.679 120.400 0.220 0.000 2.360 495 K HA -0.118 4.200 4.320 -0.004 0.000 0.201 495 K C 1.233 177.989 176.600 0.260 0.000 1.046 495 K CA 1.340 57.787 56.287 0.267 0.000 0.945 495 K CB -0.585 31.976 32.500 0.102 0.000 0.750 495 K HN 0.432 nan 8.250 nan 0.000 0.464 496 T N 0.871 115.566 114.554 0.235 0.000 2.788 496 T HA -0.107 4.240 4.350 -0.004 0.000 0.268 496 T C 0.893 175.606 174.700 0.021 0.000 1.044 496 T CA 1.774 63.917 62.100 0.071 0.000 1.139 496 T CB -0.221 68.608 68.868 -0.064 0.000 0.867 496 T HN 0.556 nan 8.240 nan 0.000 0.454 497 H N -1.229 117.982 119.070 0.234 0.000 2.654 497 H HA 0.511 5.065 4.556 -0.004 0.000 0.264 497 H C 0.330 175.834 175.328 0.294 0.000 0.954 497 H CA 0.168 56.369 56.048 0.255 0.000 1.199 497 H CB 0.376 30.289 29.762 0.252 0.000 1.446 497 H HN 0.234 nan 8.280 nan 0.000 0.516 498 M N 0.145 119.994 119.600 0.415 0.000 2.531 498 M HA 0.321 4.798 4.480 -0.004 0.000 0.286 498 M C -1.231 175.195 176.300 0.209 0.000 1.232 498 M CA -0.778 54.691 55.300 0.281 0.000 0.877 498 M CB 2.499 35.242 32.600 0.239 0.000 1.726 498 M HN -0.013 nan 8.290 nan 0.000 0.463 499 N N 0.501 119.224 118.700 0.039 0.000 2.335 499 N HA 0.623 5.361 4.740 -0.004 0.000 0.304 499 N C -1.459 173.889 175.510 -0.271 0.000 1.135 499 N CA -0.499 52.536 53.050 -0.025 0.000 0.817 499 N CB 2.276 40.795 38.487 0.053 0.000 1.294 499 N HN 0.341 nan 8.380 nan 0.000 0.497 500 V N 1.331 121.073 119.914 -0.287 0.000 2.406 500 V HA 0.220 4.338 4.120 -0.004 0.000 0.272 500 V C 1.267 177.274 176.094 -0.145 0.000 1.043 500 V CA -0.259 61.858 62.300 -0.304 0.000 0.915 500 V CB 1.038 32.707 31.823 -0.258 0.000 0.988 500 V HN 0.647 nan 8.190 nan 0.000 0.466 501 E N 3.419 123.553 120.200 -0.109 0.000 2.140 501 E HA 0.327 4.675 4.350 -0.004 0.000 0.191 501 E C 0.931 177.553 176.600 0.036 0.000 0.973 501 E CA 0.869 57.262 56.400 -0.011 0.000 0.829 501 E CB 0.655 30.370 29.700 0.024 0.000 0.781 501 E HN 0.881 nan 8.360 nan 0.000 0.466 502 G N 0.563 109.360 108.800 -0.004 0.000 2.489 502 G HA2 0.400 4.358 3.960 -0.004 0.000 0.291 502 G HA3 0.400 4.358 3.960 -0.004 0.000 0.291 502 G C -1.378 173.106 174.900 -0.694 0.000 1.487 502 G CA -0.402 44.551 45.100 -0.245 0.000 0.795 502 G HN 0.109 nan 8.290 nan 0.000 0.513 503 V N -1.456 117.709 119.914 -1.249 0.000 2.914 503 V HA 0.852 4.970 4.120 -0.004 0.000 0.314 503 V C -0.216 175.017 176.094 -1.435 0.000 1.084 503 V CA -1.324 60.219 62.300 -1.262 0.000 0.963 503 V CB 1.740 32.770 31.823 -1.321 0.000 1.025 503 V HN 1.065 nan 8.190 nan 0.000 0.432 504 L N 4.037 124.831 121.223 -0.715 0.000 2.500 504 L HA 0.631 4.969 4.340 -0.004 0.000 0.272 504 L C 0.916 177.731 176.870 -0.091 0.000 1.149 504 L CA 1.279 55.993 54.840 -0.210 0.000 0.897 504 L CB 0.040 42.159 42.059 0.101 0.000 1.178 504 L HN 1.111 nan 8.230 nan 0.000 0.473 505 G N 5.671 114.379 108.800 -0.153 0.000 2.563 505 G HA2 0.437 4.395 3.960 -0.004 0.000 0.283 505 G HA3 0.437 4.395 3.960 -0.004 0.000 0.283 505 G C -2.621 172.206 174.900 -0.121 0.000 1.309 505 G CA -1.007 44.026 45.100 -0.112 0.000 1.022 505 G HN 0.587 nan 8.290 nan 0.000 0.501 506 P HA 0.126 nan 4.420 nan 0.000 0.272 506 P C -0.054 177.063 177.300 -0.305 0.000 1.240 506 P CA -0.629 62.287 63.100 -0.306 0.000 0.791 506 P CB 0.697 32.174 31.700 -0.372 0.000 0.978 507 L N 1.612 122.566 121.223 -0.448 0.000 2.490 507 L HA 0.068 4.406 4.340 -0.004 0.000 0.274 507 L C 0.391 177.120 176.870 -0.235 0.000 1.201 507 L CA 0.194 54.816 54.840 -0.364 0.000 0.869 507 L CB -0.911 40.864 42.059 -0.473 0.000 1.123 507 L HN 0.276 nan 8.230 nan 0.000 0.484 508 D N 7.189 127.500 120.400 -0.147 0.000 2.451 508 D HA 0.015 4.653 4.640 -0.004 0.000 0.254 508 D C -1.699 174.616 176.300 0.024 0.000 1.204 508 D CA -1.465 52.502 54.000 -0.054 0.000 0.896 508 D CB 1.076 41.866 40.800 -0.016 0.000 1.136 508 D HN 0.430 nan 8.370 nan 0.000 0.499 509 P HA -0.151 nan 4.420 nan 0.000 0.220 509 P C 1.065 178.411 177.300 0.078 0.000 1.148 509 P CA 1.079 64.200 63.100 0.034 0.000 0.803 509 P CB 0.301 32.005 31.700 0.007 0.000 0.782 510 Q N -1.695 118.152 119.800 0.078 0.000 2.119 510 Q HA -0.158 4.180 4.340 -0.004 0.000 0.201 510 Q C 2.105 178.168 176.000 0.105 0.000 0.972 510 Q CA 1.143 56.990 55.803 0.074 0.000 0.847 510 Q CB -0.587 28.187 28.738 0.060 0.000 0.903 510 Q HN 0.260 nan 8.270 nan 0.000 0.433 511 W N 1.292 122.574 121.300 -0.030 0.000 2.342 511 W HA -0.180 4.477 4.660 -0.004 0.000 0.297 511 W C 1.426 177.932 176.519 -0.022 0.000 1.213 511 W CA 1.281 58.610 57.345 -0.027 0.000 1.251 511 W CB -0.029 29.406 29.460 -0.042 0.000 1.136 511 W HN 0.048 nan 8.180 nan 0.000 0.526 512 L N -0.420 120.907 121.223 0.174 0.000 2.072 512 L HA -0.169 4.168 4.340 -0.004 0.000 0.205 512 L C 2.548 179.389 176.870 -0.048 0.000 1.079 512 L CA 1.221 56.083 54.840 0.037 0.000 0.752 512 L CB -1.462 40.662 42.059 0.109 0.000 0.906 512 L HN 0.037 nan 8.230 nan 0.000 0.436 513 V N -1.103 118.807 119.914 -0.007 0.000 2.358 513 V HA -0.223 3.895 4.120 -0.004 0.000 0.246 513 V C 2.217 178.265 176.094 -0.076 0.000 1.047 513 V CA 1.761 64.049 62.300 -0.019 0.000 1.035 513 V CB -0.195 31.634 31.823 0.010 0.000 0.658 513 V HN 0.376 nan 8.190 nan 0.000 0.452 514 E N 1.403 121.532 120.200 -0.118 0.000 2.097 514 E HA -0.207 4.141 4.350 -0.004 0.000 0.196 514 E C 1.653 178.110 176.600 -0.237 0.000 1.000 514 E CA 2.221 58.522 56.400 -0.165 0.000 0.804 514 E CB -0.335 29.248 29.700 -0.195 0.000 0.740 514 E HN 0.824 nan 8.360 nan 0.000 0.454 515 N N 0.267 118.741 118.700 -0.377 0.000 2.268 515 N HA 0.076 4.814 4.740 -0.004 0.000 0.204 515 N C -0.818 174.594 175.510 -0.162 0.000 1.124 515 N CA 0.001 52.828 53.050 -0.372 0.000 0.838 515 N CB 0.430 38.450 38.487 -0.778 0.000 0.994 515 N HN 0.036 nan 8.380 nan 0.000 0.489 516 N N 0.683 119.325 118.700 -0.097 0.000 2.714 516 N HA -0.201 4.536 4.740 -0.004 0.000 0.252 516 N C -1.038 174.492 175.510 0.034 0.000 1.014 516 N CA 0.741 53.783 53.050 -0.012 0.000 0.735 516 N CB -1.166 37.328 38.487 0.012 0.000 0.924 516 N HN 0.437 nan 8.380 nan 0.000 0.540 517 I N 0.959 121.543 120.570 0.022 0.000 2.287 517 I HA 0.076 4.244 4.170 -0.004 0.000 0.290 517 I C 1.634 177.873 176.117 0.202 0.000 1.069 517 I CA -0.196 61.168 61.300 0.106 0.000 1.237 517 I CB 0.840 38.851 38.000 0.018 0.000 1.418 517 I HN 0.100 nan 8.210 nan 0.000 0.481 518 T N 0.760 115.377 114.554 0.105 0.000 3.040 518 T HA 0.342 4.690 4.350 -0.004 0.000 0.250 518 T C 0.661 175.160 174.700 -0.335 0.000 1.058 518 T CA -0.187 61.883 62.100 -0.049 0.000 0.988 518 T CB 0.502 69.365 68.868 -0.010 0.000 0.993 518 T HN 0.643 nan 8.240 nan 0.000 0.519 519 G N -0.676 107.982 108.800 -0.237 0.000 2.703 519 G HA2 0.514 4.472 3.960 -0.004 0.000 0.294 519 G HA3 0.514 4.472 3.960 -0.004 0.000 0.294 519 G C -1.419 173.581 174.900 0.167 0.000 1.451 519 G CA -0.684 44.177 45.100 -0.397 0.000 0.869 519 G HN 0.333 nan 8.290 nan 0.000 0.516 520 C N 1.112 120.644 119.300 0.387 0.000 2.562 520 C HA 0.859 5.317 4.460 -0.004 0.000 0.332 520 C C -1.860 173.307 174.990 0.295 0.000 1.201 520 C CA -1.110 58.132 59.018 0.374 0.000 1.803 520 C CB 2.185 30.030 27.740 0.175 0.000 2.328 520 C HN 0.644 nan 8.230 nan 0.000 0.500 521 P HA 0.260 nan 4.420 nan 0.000 0.279 521 P C -1.069 176.355 177.300 0.206 0.000 1.282 521 P CA 0.248 63.381 63.100 0.056 0.000 0.788 521 P CB 0.478 32.124 31.700 -0.091 0.000 1.139 522 H N -1.446 117.659 119.070 0.059 0.000 3.037 522 H HA 0.237 4.790 4.556 -0.004 0.000 0.355 522 H C -2.325 172.985 175.328 -0.030 0.000 1.263 522 H CA -1.748 54.332 56.048 0.053 0.000 1.129 522 H CB 1.678 31.542 29.762 0.170 0.000 1.861 522 H HN 0.017 nan 8.280 nan 0.000 0.546 523 P HA -0.122 nan 4.420 nan 0.000 0.217 523 P C 0.198 177.529 177.300 0.053 0.000 1.148 523 P CA 1.727 64.613 63.100 -0.357 0.000 0.834 523 P CB 0.047 31.410 31.700 -0.561 0.000 0.783 524 H N -2.772 116.686 119.070 0.647 0.000 2.586 524 H HA 0.322 4.876 4.556 -0.004 0.000 0.273 524 H C 0.386 175.907 175.328 0.322 0.000 0.997 524 H CA -0.195 56.139 56.048 0.477 0.000 1.177 524 H CB 0.077 30.161 29.762 0.537 0.000 1.471 524 H HN 0.101 nan 8.280 nan 0.000 0.538 525 I N 2.018 122.816 120.570 0.381 0.000 2.503 525 I HA 0.168 4.336 4.170 -0.004 0.000 0.282 525 I C -2.130 174.072 176.117 0.141 0.000 1.059 525 I CA -1.788 59.650 61.300 0.230 0.000 1.081 525 I CB 3.044 41.179 38.000 0.225 0.000 1.210 525 I HN -0.099 nan 8.210 nan 0.000 0.450 526 P HA 0.069 nan 4.420 nan 0.000 0.255 526 P C 0.218 177.533 177.300 0.025 0.000 1.248 526 P CA 0.336 63.464 63.100 0.047 0.000 0.807 526 P CB 0.742 32.447 31.700 0.008 0.000 1.150 527 S N 0.658 116.366 115.700 0.014 0.000 2.564 527 S HA 0.329 4.797 4.470 -0.004 0.000 0.274 527 S C 0.373 174.922 174.600 -0.085 0.000 1.124 527 S CA -0.601 57.582 58.200 -0.028 0.000 0.869 527 S CB 1.131 64.323 63.200 -0.013 0.000 1.105 527 S HN -0.102 nan 8.310 nan 0.000 0.472 528 D N 1.188 121.549 120.400 -0.065 0.000 2.363 528 D HA 0.037 4.675 4.640 -0.004 0.000 0.226 528 D C 0.014 176.258 176.300 -0.093 0.000 1.020 528 D CA 0.680 54.654 54.000 -0.044 0.000 0.892 528 D CB -0.371 40.458 40.800 0.049 0.000 0.900 528 D HN 0.519 nan 8.370 nan 0.000 0.531 529 H N -0.891 118.119 119.070 -0.100 0.000 2.492 529 H HA 0.436 4.990 4.556 -0.004 0.000 0.345 529 H C -0.720 174.555 175.328 -0.089 0.000 1.136 529 H CA -0.779 55.248 56.048 -0.034 0.000 1.202 529 H CB 0.963 30.755 29.762 0.051 0.000 1.524 529 H HN -0.186 nan 8.280 nan 0.000 0.506 530 F N 0.908 121.040 119.950 0.302 0.000 2.384 530 F HA 0.201 4.726 4.527 -0.004 0.000 0.338 530 F C 0.962 176.873 175.800 0.185 0.000 1.103 530 F CA -0.707 57.413 58.000 0.201 0.000 1.157 530 F CB 0.828 39.883 39.000 0.091 0.000 1.167 530 F HN 0.509 nan 8.300 nan 0.000 0.529 531 S N 2.764 118.594 115.700 0.217 0.000 2.573 531 S HA 0.443 4.911 4.470 -0.004 0.000 0.277 531 S C -0.706 173.920 174.600 0.042 0.000 1.346 531 S CA -0.690 57.523 58.200 0.020 0.000 1.034 531 S CB 0.575 63.557 63.200 -0.363 0.000 0.879 531 S HN 0.439 nan 8.310 nan 0.000 0.528 532 L N 1.825 123.074 121.223 0.044 0.000 2.346 532 L HA 0.749 5.086 4.340 -0.004 0.000 0.276 532 L C -0.670 176.302 176.870 0.171 0.000 1.006 532 L CA -0.493 54.363 54.840 0.027 0.000 0.817 532 L CB 1.639 43.681 42.059 -0.028 0.000 1.272 532 L HN 0.819 nan 8.230 nan 0.000 0.421 533 L N 2.333 123.721 121.223 0.275 0.000 2.516 533 L HA 0.737 5.075 4.340 -0.004 0.000 0.267 533 L C -0.857 176.121 176.870 0.180 0.000 0.957 533 L CA 0.212 55.187 54.840 0.226 0.000 0.860 533 L CB 2.162 44.358 42.059 0.229 0.000 1.265 533 L HN 0.570 nan 8.230 nan 0.000 0.403 534 T N 3.536 118.182 114.554 0.154 0.000 2.893 534 T HA 0.434 4.782 4.350 -0.004 0.000 0.293 534 T C -1.497 173.261 174.700 0.096 0.000 1.027 534 T CA -0.371 61.746 62.100 0.029 0.000 0.988 534 T CB 1.457 70.279 68.868 -0.077 0.000 1.043 534 T HN 0.773 nan 8.240 nan 0.000 0.461 535 Q N 4.552 124.438 119.800 0.143 0.000 2.307 535 Q HA 0.637 4.974 4.340 -0.004 0.000 0.262 535 Q C -1.423 174.463 176.000 -0.191 0.000 0.961 535 Q CA -0.652 55.165 55.803 0.024 0.000 0.882 535 Q CB 0.830 29.674 28.738 0.177 0.000 1.264 535 Q HN 0.611 nan 8.270 nan 0.000 0.446 536 L N 2.725 123.686 121.223 -0.436 0.000 2.333 536 L HA 0.547 4.885 4.340 -0.004 0.000 0.269 536 L C -0.475 176.141 176.870 -0.423 0.000 1.010 536 L CA -0.760 53.770 54.840 -0.518 0.000 0.818 536 L CB 2.130 43.760 42.059 -0.716 0.000 1.306 536 L HN 0.684 nan 8.230 nan 0.000 0.430 537 E N 2.594 122.644 120.200 -0.249 0.000 2.145 537 E HA 0.356 4.704 4.350 -0.004 0.000 0.262 537 E C -1.607 174.939 176.600 -0.091 0.000 0.883 537 E CA -0.819 55.488 56.400 -0.156 0.000 0.748 537 E CB 1.706 31.328 29.700 -0.131 0.000 1.140 537 E HN 0.349 nan 8.360 nan 0.000 0.417 538 L N 5.180 126.410 121.223 0.011 0.000 2.275 538 L HA 0.364 4.702 4.340 -0.004 0.000 0.288 538 L C -1.398 175.546 176.870 0.124 0.000 1.046 538 L CA -0.292 54.656 54.840 0.180 0.000 0.805 538 L CB 0.879 43.171 42.059 0.389 0.000 1.193 538 L HN 0.587 nan 8.230 nan 0.000 0.426 539 H N 5.793 125.064 119.070 0.335 0.000 2.519 539 H HA 0.448 5.002 4.556 -0.004 0.000 0.316 539 H C -2.054 173.426 175.328 0.254 0.000 1.065 539 H CA -1.460 54.765 56.048 0.294 0.000 1.264 539 H CB 0.733 30.600 29.762 0.176 0.000 1.413 539 H HN 0.567 nan 8.280 nan 0.000 0.465 540 P HA 0.037 nan 4.420 nan 0.000 0.272 540 P C -2.269 175.076 177.300 0.074 0.000 1.254 540 P CA -0.944 62.179 63.100 0.039 0.000 0.795 540 P CB 0.351 31.868 31.700 -0.304 0.000 1.022 541 P HA 0.000 nan 4.420 nan 0.000 0.216 541 P CA 0.000 63.121 63.100 0.035 0.000 0.800 541 P CB 0.000 31.731 31.700 0.052 0.000 0.726