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 2qlq_1_A DATA FIRST_RESID 256 DATA SEQUENCE AKDAWEIPRE SLRLEVKLGQ GCFGEVWMGT WNGTTRVAIK TLXXXXXXXX DATA SEQUENCE XXXXXAQVMK KLRHEKLVQL YAVVSXEPIY IVTEYMSKGC LLDFLKGEMG DATA SEQUENCE KYLRLPQLVD MAAQIASGMA YVERMNYVHR DLRAANILVG ENLVCKVADF DATA SEQUENCE XXXXXXXXXX XXXXXXXXXP IKWTAPEAAL YGRFTIKSDV WSFGILLTEL DATA SEQUENCE TTKGRVPYPG MVNREVLDQV ERGYRMPCPP ECPESLHDLM CQCWRKDPEE DATA SEQUENCE RPTFEYLQAF LEDYFTSTEP QYQPGENL 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 256 A HA 0.000 nan 4.320 nan 0.000 0.244 256 A C 0.000 177.604 177.584 0.033 0.000 1.274 256 A CA 0.000 52.051 52.037 0.024 0.000 0.836 256 A CB 0.000 19.012 19.000 0.021 0.000 0.831 257 K N 0.968 121.392 120.400 0.039 0.000 2.188 257 K HA 0.451 4.205 4.320 -0.944 0.000 0.246 257 K C 0.243 176.881 176.600 0.063 0.000 1.026 257 K CA 0.388 56.708 56.287 0.055 0.000 0.871 257 K CB 0.363 32.899 32.500 0.059 0.000 1.042 257 K HN 1.052 nan 8.250 nan 0.000 0.509 258 D N -2.102 118.352 120.400 0.091 0.000 2.689 258 D HA 0.507 4.581 4.640 -0.944 0.000 0.255 258 D C 0.557 176.910 176.300 0.089 0.000 1.113 258 D CA -0.322 53.736 54.000 0.095 0.000 1.115 258 D CB 0.714 41.598 40.800 0.140 0.000 1.334 258 D HN 0.371 nan 8.370 nan 0.000 0.621 259 A N -1.063 121.777 122.820 0.034 0.000 2.206 259 A HA 0.060 3.813 4.320 -0.944 0.000 0.211 259 A C 1.386 178.943 177.584 -0.045 0.000 1.158 259 A CA 0.104 52.119 52.037 -0.037 0.000 0.761 259 A CB -1.066 17.860 19.000 -0.124 0.000 0.801 259 A HN 0.614 nan 8.150 nan 0.000 0.473 260 W N 0.139 121.465 121.300 0.043 0.000 2.678 260 W HA 0.148 4.249 4.660 -0.933 0.000 0.256 260 W C 0.960 177.507 176.519 0.047 0.000 1.280 260 W CA 0.233 57.604 57.345 0.043 0.000 1.345 260 W CB 0.259 29.730 29.460 0.019 0.000 1.118 260 W HN 0.253 nan 8.180 nan 0.000 0.629 261 E N 1.384 121.734 120.200 0.250 0.000 2.383 261 E HA 0.277 4.061 4.350 -0.944 0.000 0.264 261 E C -0.151 176.552 176.600 0.172 0.000 1.050 261 E CA 0.082 56.588 56.400 0.177 0.000 0.896 261 E CB 0.307 30.084 29.700 0.127 0.000 0.982 261 E HN 0.179 nan 8.360 nan 0.000 0.424 262 I N -0.152 120.515 120.570 0.162 0.000 3.074 262 I HA 0.650 4.254 4.170 -0.944 0.000 0.310 262 I C -2.490 173.712 176.117 0.141 0.000 1.153 262 I CA -2.688 58.724 61.300 0.187 0.000 0.993 262 I CB 2.286 40.465 38.000 0.298 0.000 1.237 262 I HN 0.320 nan 8.210 nan 0.000 0.443 263 P HA 0.234 nan 4.420 nan 0.000 0.280 263 P C 0.096 177.457 177.300 0.102 0.000 1.244 263 P CA -0.485 62.675 63.100 0.100 0.000 0.784 263 P CB 1.332 33.077 31.700 0.075 0.000 0.913 264 R N 1.765 122.314 120.500 0.082 0.000 2.241 264 R HA -0.137 3.636 4.340 -0.944 0.000 0.224 264 R C 1.570 177.870 176.300 -0.000 0.000 1.101 264 R CA 1.692 57.812 56.100 0.035 0.000 0.995 264 R CB -1.124 29.227 30.300 0.085 0.000 0.870 264 R HN 0.434 nan 8.270 nan 0.000 0.463 265 E N 1.503 121.720 120.200 0.028 0.000 2.265 265 E HA -0.133 3.651 4.350 -0.944 0.000 0.196 265 E C 1.833 178.453 176.600 0.033 0.000 0.996 265 E CA 1.323 57.734 56.400 0.018 0.000 0.832 265 E CB -0.475 29.237 29.700 0.021 0.000 0.756 265 E HN 0.786 nan 8.360 nan 0.000 0.491 266 S N -0.618 115.130 115.700 0.081 0.000 2.522 266 S HA 0.218 4.122 4.470 -0.944 0.000 0.227 266 S C 0.815 175.537 174.600 0.202 0.000 0.986 266 S CA -0.099 58.182 58.200 0.136 0.000 0.929 266 S CB -0.275 63.057 63.200 0.221 0.000 0.769 266 S HN 0.406 nan 8.310 nan 0.000 0.529 267 L N 1.883 123.167 121.223 0.101 0.000 2.272 267 L HA 0.634 4.408 4.340 -0.944 0.000 0.289 267 L C 0.597 177.441 176.870 -0.043 0.000 1.032 267 L CA -0.586 54.271 54.840 0.030 0.000 0.810 267 L CB 1.150 43.115 42.059 -0.157 0.000 1.205 267 L HN 0.206 nan 8.230 nan 0.000 0.422 268 R N 4.267 124.765 120.500 -0.003 0.000 2.471 268 R HA 0.505 4.278 4.340 -0.944 0.000 0.292 268 R C -0.664 175.623 176.300 -0.021 0.000 1.192 268 R CA -0.686 55.401 56.100 -0.022 0.000 1.257 268 R CB -0.198 30.106 30.300 0.007 0.000 1.130 268 R HN 0.473 nan 8.270 nan 0.000 0.558 269 L N 1.140 122.313 121.223 -0.083 0.000 2.514 269 L HA 0.104 3.878 4.340 -0.944 0.000 0.280 269 L C 1.227 178.168 176.870 0.120 0.000 1.223 269 L CA 1.033 55.859 54.840 -0.024 0.000 0.864 269 L CB 0.790 42.683 42.059 -0.277 0.000 1.118 269 L HN 0.793 nan 8.230 nan 0.000 0.494 270 E N 0.922 121.285 120.200 0.271 0.000 3.100 270 E HA 0.247 4.030 4.350 -0.944 0.000 0.191 270 E C -0.866 175.896 176.600 0.269 0.000 1.097 270 E CA -0.056 56.479 56.400 0.225 0.000 1.339 270 E CB 0.673 30.430 29.700 0.094 0.000 1.330 270 E HN 0.319 nan 8.360 nan 0.000 0.511 271 V N 1.768 121.787 119.914 0.175 0.000 2.769 271 V HA 0.340 3.894 4.120 -0.944 0.000 0.312 271 V C -0.408 175.434 176.094 -0.419 0.000 1.061 271 V CA -1.018 61.225 62.300 -0.094 0.000 0.931 271 V CB 1.986 33.768 31.823 -0.069 0.000 1.010 271 V HN 0.058 nan 8.190 nan 0.000 0.433 272 K N 1.512 121.402 120.400 -0.849 0.000 2.098 272 K HA 0.638 4.392 4.320 -0.944 0.000 0.257 272 K C -0.013 176.319 176.600 -0.446 0.000 0.999 272 K CA -0.476 55.160 56.287 -1.085 0.000 0.924 272 K CB 1.114 32.901 32.500 -1.188 0.000 1.028 272 K HN 0.646 nan 8.250 nan 0.000 0.466 273 L N 0.615 121.648 121.223 -0.316 0.000 2.766 273 L HA 0.360 4.134 4.340 -0.944 0.000 0.241 273 L C 0.909 177.733 176.870 -0.076 0.000 1.080 273 L CA -0.058 54.709 54.840 -0.122 0.000 0.909 273 L CB 1.132 43.182 42.059 -0.015 0.000 1.277 273 L HN 0.877 nan 8.230 nan 0.000 0.510 274 G N -1.074 107.679 108.800 -0.077 0.000 2.791 274 G HA2 0.410 3.804 3.960 -0.944 0.000 0.158 274 G HA3 0.410 3.804 3.960 -0.944 0.000 0.158 274 G C -0.975 173.908 174.900 -0.029 0.000 1.193 274 G CA 0.230 45.270 45.100 -0.100 0.000 1.032 274 G HN -0.059 nan 8.290 nan 0.000 0.557 275 Q N -0.625 119.168 119.800 -0.010 0.000 2.286 275 Q HA 0.526 4.299 4.340 -0.944 0.000 0.290 275 Q C 0.760 176.764 176.000 0.007 0.000 1.049 275 Q CA 0.896 56.713 55.803 0.024 0.000 0.923 275 Q CB -0.113 28.651 28.738 0.044 0.000 1.183 275 Q HN 2.661 nan 8.270 nan 0.000 0.383 276 G N 0.115 108.921 108.800 0.010 0.000 3.353 276 G HA2 0.024 3.418 3.960 -0.944 0.000 0.682 276 G HA3 0.024 3.418 3.960 -0.944 0.000 0.682 276 G C 0.627 175.537 174.900 0.017 0.000 1.192 276 G CA -0.244 44.867 45.100 0.019 0.000 1.111 276 G HN 1.251 nan 8.290 nan 0.000 0.493 277 C N 1.514 120.818 119.300 0.008 0.000 2.442 277 C HA 0.211 4.104 4.460 -0.944 0.000 0.279 277 C C 3.236 178.230 174.990 0.006 0.000 1.237 277 C CA 2.862 61.884 59.018 0.006 0.000 1.722 277 C CB -1.091 26.649 27.740 -0.000 0.000 2.056 277 C HN 1.393 nan 8.230 nan 0.000 0.469 278 F N -0.513 119.439 119.950 0.003 0.000 2.569 278 F HA 0.485 4.446 4.527 -0.944 0.000 0.295 278 F C 1.190 176.993 175.800 0.005 0.000 1.115 278 F CA 1.119 59.118 58.000 -0.002 0.000 1.450 278 F CB -0.704 38.290 39.000 -0.010 0.000 1.107 278 F HN 0.562 nan 8.300 nan 0.000 0.563 279 G N -0.887 107.926 108.800 0.022 0.000 2.322 279 G HA2 0.420 3.814 3.960 -0.944 0.000 0.295 279 G HA3 0.420 3.814 3.960 -0.944 0.000 0.295 279 G C -1.313 173.637 174.900 0.083 0.000 1.369 279 G CA -0.559 44.569 45.100 0.046 0.000 0.821 279 G HN 0.294 nan 8.290 nan 0.000 0.536 280 E N -1.581 118.710 120.200 0.151 0.000 2.397 280 E HA 0.515 4.299 4.350 -0.944 0.000 0.254 280 E C -0.432 176.314 176.600 0.244 0.000 1.231 280 E CA -0.317 56.219 56.400 0.226 0.000 0.954 280 E CB 1.456 31.443 29.700 0.478 0.000 1.024 280 E HN 0.309 nan 8.360 nan 0.000 0.481 281 V N 1.115 121.165 119.914 0.227 0.000 2.623 281 V HA 0.297 3.850 4.120 -0.944 0.000 0.304 281 V C -1.363 174.860 176.094 0.215 0.000 1.054 281 V CA -0.870 61.567 62.300 0.228 0.000 0.882 281 V CB 0.825 32.710 31.823 0.103 0.000 1.002 281 V HN 0.590 nan 8.190 nan 0.000 0.424 282 W N 3.388 124.721 121.300 0.055 0.000 2.706 282 W HA 0.722 4.813 4.660 -0.948 0.000 0.346 282 W C 0.094 176.636 176.519 0.039 0.000 1.071 282 W CA -0.813 56.558 57.345 0.043 0.000 1.206 282 W CB 1.819 31.296 29.460 0.029 0.000 1.413 282 W HN 0.349 nan 8.180 nan 0.000 0.542 283 M N 2.110 121.828 119.600 0.198 0.000 2.314 283 M HA 0.678 4.592 4.480 -0.944 0.000 0.342 283 M C 0.196 176.537 176.300 0.068 0.000 1.171 283 M CA 0.307 55.632 55.300 0.041 0.000 1.098 283 M CB 0.868 33.387 32.600 -0.136 0.000 1.559 283 M HN 0.666 nan 8.290 nan 0.000 0.459 284 G N 1.836 110.627 108.800 -0.016 0.000 2.554 284 G HA2 0.507 3.901 3.960 -0.944 0.000 0.306 284 G HA3 0.507 3.901 3.960 -0.944 0.000 0.306 284 G C -1.794 173.121 174.900 0.026 0.000 1.320 284 G CA -0.426 44.689 45.100 0.025 0.000 0.800 284 G HN 0.572 nan 8.290 nan 0.000 0.481 285 T N -0.042 114.550 114.554 0.064 0.000 2.863 285 T HA 0.559 4.343 4.350 -0.944 0.000 0.285 285 T C -1.840 172.985 174.700 0.207 0.000 1.009 285 T CA -0.129 62.036 62.100 0.109 0.000 0.989 285 T CB 1.923 70.826 68.868 0.058 0.000 1.004 285 T HN 0.563 nan 8.240 nan 0.000 0.455 286 W N 3.441 124.750 121.300 0.015 0.000 2.683 286 W HA 0.457 4.554 4.660 -0.938 0.000 0.329 286 W C -0.243 176.278 176.519 0.003 0.000 1.037 286 W CA -1.103 56.252 57.345 0.017 0.000 1.232 286 W CB 0.301 29.801 29.460 0.067 0.000 1.390 286 W HN 0.717 nan 8.180 nan 0.000 0.465 287 N N 3.725 122.299 118.700 -0.210 0.000 2.708 287 N HA -0.209 3.965 4.740 -0.944 0.000 0.249 287 N C 1.131 176.537 175.510 -0.173 0.000 1.097 287 N CA 2.388 55.246 53.050 -0.320 0.000 0.710 287 N CB -1.300 36.794 38.487 -0.654 0.000 1.032 287 N HN 1.343 nan 8.380 nan 0.000 0.551 288 G N -2.360 106.398 108.800 -0.071 0.000 2.412 288 G HA2 -0.395 2.999 3.960 -0.944 0.000 0.252 288 G HA3 -0.395 2.999 3.960 -0.944 0.000 0.252 288 G C 1.077 175.956 174.900 -0.035 0.000 1.038 288 G CA 1.882 46.956 45.100 -0.044 0.000 0.628 288 G HN 0.968 nan 8.290 nan 0.000 0.531 289 T N -1.381 113.138 114.554 -0.059 0.000 3.015 289 T HA 0.523 4.306 4.350 -0.944 0.000 0.250 289 T C 1.006 175.710 174.700 0.007 0.000 1.057 289 T CA 1.911 63.987 62.100 -0.039 0.000 1.066 289 T CB 0.357 69.179 68.868 -0.075 0.000 0.959 289 T HN 0.524 nan 8.240 nan 0.000 0.488 290 T N 1.985 116.567 114.554 0.046 0.000 2.791 290 T HA 0.463 4.247 4.350 -0.944 0.000 0.288 290 T C -0.253 174.575 174.700 0.213 0.000 0.999 290 T CA -0.601 61.585 62.100 0.143 0.000 0.952 290 T CB 1.767 70.747 68.868 0.188 0.000 0.938 290 T HN 0.410 nan 8.240 nan 0.000 0.444 291 R N 3.263 123.861 120.500 0.164 0.000 2.421 291 R HA 0.406 4.180 4.340 -0.944 0.000 0.305 291 R C -0.099 176.327 176.300 0.209 0.000 1.039 291 R CA -0.100 56.067 56.100 0.112 0.000 1.003 291 R CB -0.027 30.292 30.300 0.032 0.000 0.959 291 R HN 0.536 nan 8.270 nan 0.000 0.427 292 V N 0.690 120.689 119.914 0.142 0.000 3.160 292 V HA 0.927 4.481 4.120 -0.944 0.000 0.310 292 V C -0.920 175.236 176.094 0.104 0.000 1.181 292 V CA -0.912 61.487 62.300 0.166 0.000 1.047 292 V CB 1.835 33.771 31.823 0.188 0.000 1.068 292 V HN 0.857 nan 8.190 nan 0.000 0.441 293 A N 1.718 124.607 122.820 0.113 0.000 2.340 293 A HA 0.956 4.709 4.320 -0.944 0.000 0.331 293 A C -0.728 176.890 177.584 0.057 0.000 1.140 293 A CA -0.760 51.362 52.037 0.142 0.000 0.801 293 A CB 0.927 20.038 19.000 0.184 0.000 1.234 293 A HN 1.026 nan 8.150 nan 0.000 0.469 294 I N 1.319 121.956 120.570 0.112 0.000 2.468 294 I HA 0.320 3.923 4.170 -0.944 0.000 0.285 294 I C -0.159 176.065 176.117 0.177 0.000 1.039 294 I CA -0.370 60.986 61.300 0.094 0.000 1.074 294 I CB 1.969 39.986 38.000 0.028 0.000 1.228 294 I HN 0.665 nan 8.210 nan 0.000 0.436 295 K N 5.091 125.570 120.400 0.132 0.000 2.276 295 K HA 0.449 4.202 4.320 -0.944 0.000 0.285 295 K C 0.038 176.721 176.600 0.138 0.000 1.062 295 K CA -0.264 56.102 56.287 0.133 0.000 0.918 295 K CB 0.936 33.471 32.500 0.057 0.000 1.055 295 K HN 0.748 nan 8.250 nan 0.000 0.477 296 T N 0.122 114.768 114.554 0.152 0.000 2.943 296 T HA 0.750 4.534 4.350 -0.944 0.000 0.284 296 T C -0.134 174.546 174.700 -0.032 0.000 1.015 296 T CA -0.752 61.362 62.100 0.024 0.000 1.042 296 T CB 1.201 70.107 68.868 0.064 0.000 1.055 296 T HN 0.399 nan 8.240 nan 0.000 0.500 312 Q N 0.792 120.478 119.800 -0.190 0.000 2.020 312 Q HA -0.064 3.709 4.340 -0.944 0.000 0.202 312 Q C 1.943 177.839 176.000 -0.173 0.000 0.982 312 Q CA 2.682 58.395 55.803 -0.151 0.000 0.838 312 Q CB -0.399 28.291 28.738 -0.081 0.000 0.899 312 Q HN 0.539 nan 8.270 nan 0.000 0.423 313 V N 0.371 120.168 119.914 -0.195 0.000 2.282 313 V HA -0.344 3.210 4.120 -0.944 0.000 0.249 313 V C 2.221 178.044 176.094 -0.453 0.000 1.057 313 V CA 2.209 64.324 62.300 -0.308 0.000 1.032 313 V CB -0.686 30.903 31.823 -0.389 0.000 0.645 313 V HN 0.466 nan 8.190 nan 0.000 0.447 314 M N -0.885 118.452 119.600 -0.438 0.000 2.446 314 M HA -0.169 3.745 4.480 -0.944 0.000 0.263 314 M C 2.155 178.198 176.300 -0.430 0.000 1.066 314 M CA 1.533 56.573 55.300 -0.433 0.000 1.087 314 M CB -0.372 32.002 32.600 -0.377 0.000 1.406 314 M HN 0.327 nan 8.290 nan 0.000 0.459 315 K N 0.413 120.549 120.400 -0.440 0.000 2.116 315 K HA -0.066 3.688 4.320 -0.944 0.000 0.203 315 K C 2.402 178.978 176.600 -0.041 0.000 1.052 315 K CA 1.393 57.434 56.287 -0.410 0.000 0.952 315 K CB -0.043 32.248 32.500 -0.348 0.000 0.729 315 K HN 0.273 nan 8.250 nan 0.000 0.446 316 K N 0.880 121.224 120.400 -0.094 0.000 2.323 316 K HA 0.146 3.900 4.320 -0.944 0.000 0.197 316 K C 0.774 177.342 176.600 -0.052 0.000 1.043 316 K CA 0.530 56.803 56.287 -0.023 0.000 0.997 316 K CB -0.282 32.208 32.500 -0.015 0.000 0.807 316 K HN 0.036 nan 8.250 nan 0.000 0.497 317 L N 1.868 122.994 121.223 -0.161 0.000 2.257 317 L HA 0.400 4.173 4.340 -0.944 0.000 0.290 317 L C 0.007 176.911 176.870 0.057 0.000 1.044 317 L CA -1.039 53.789 54.840 -0.020 0.000 0.810 317 L CB 1.860 43.800 42.059 -0.198 0.000 1.193 317 L HN 0.162 nan 8.230 nan 0.000 0.425 318 R N 3.492 124.078 120.500 0.143 0.000 2.422 318 R HA 0.461 4.235 4.340 -0.944 0.000 0.307 318 R C -1.453 174.696 176.300 -0.250 0.000 1.004 318 R CA -0.482 55.622 56.100 0.006 0.000 0.882 318 R CB 0.672 31.028 30.300 0.093 0.000 1.164 318 R HN 0.754 nan 8.270 nan 0.000 0.489 319 H N 0.936 119.739 119.070 -0.445 0.000 2.996 319 H HA 0.266 4.256 4.556 -0.944 0.000 0.368 319 H C 0.263 175.435 175.328 -0.260 0.000 1.185 319 H CA -0.278 55.420 56.048 -0.584 0.000 1.160 319 H CB 2.593 31.676 29.762 -1.132 0.000 1.820 319 H HN 0.780 nan 8.280 nan 0.000 0.547 320 E N 1.525 121.292 120.200 -0.722 0.000 2.147 320 E HA -0.166 3.618 4.350 -0.944 0.000 0.199 320 E C 0.337 176.848 176.600 -0.148 0.000 1.005 320 E CA 1.163 57.323 56.400 -0.400 0.000 0.810 320 E CB 0.336 29.744 29.700 -0.487 0.000 0.736 320 E HN 0.293 nan 8.360 nan 0.000 0.460 321 K N -0.006 120.429 120.400 0.057 0.000 2.498 321 K HA 0.191 3.945 4.320 -0.944 0.000 0.207 321 K C -0.667 176.008 176.600 0.124 0.000 1.033 321 K CA -0.129 56.242 56.287 0.139 0.000 1.138 321 K CB 0.536 33.158 32.500 0.204 0.000 0.860 321 K HN 0.000 nan 8.250 nan 0.000 0.490 322 L N -0.106 121.176 121.223 0.099 0.000 2.381 322 L HA 0.346 4.119 4.340 -0.944 0.000 0.268 322 L C -0.281 176.614 176.870 0.042 0.000 0.997 322 L CA -1.043 53.855 54.840 0.097 0.000 0.818 322 L CB 1.887 44.024 42.059 0.129 0.000 1.310 322 L HN -0.240 nan 8.230 nan 0.000 0.416 323 V N 3.345 123.284 119.914 0.042 0.000 2.673 323 V HA 0.059 3.612 4.120 -0.944 0.000 0.303 323 V C 0.252 176.321 176.094 -0.042 0.000 1.046 323 V CA 0.034 62.325 62.300 -0.016 0.000 1.126 323 V CB 1.066 32.874 31.823 -0.024 0.000 0.934 323 V HN 0.930 nan 8.190 nan 0.000 0.487 324 Q N 5.760 125.515 119.800 -0.074 0.000 2.390 324 Q HA 0.334 4.108 4.340 -0.944 0.000 0.249 324 Q C -0.595 175.339 176.000 -0.111 0.000 0.996 324 Q CA -0.887 54.893 55.803 -0.037 0.000 0.899 324 Q CB 1.281 30.054 28.738 0.059 0.000 1.216 324 Q HN 0.789 nan 8.270 nan 0.000 0.465 325 L N 5.036 126.194 121.223 -0.108 0.000 2.540 325 L HA -0.093 3.681 4.340 -0.944 0.000 0.276 325 L C -0.476 176.516 176.870 0.204 0.000 1.212 325 L CA 0.861 55.596 54.840 -0.176 0.000 0.893 325 L CB 0.258 42.000 42.059 -0.528 0.000 1.138 325 L HN 0.719 nan 8.230 nan 0.000 0.491 326 Y N 4.051 124.332 120.300 -0.032 0.000 2.422 326 Y HA 0.610 4.598 4.550 -0.937 0.000 0.291 326 Y C 0.910 176.846 175.900 0.060 0.000 1.144 326 Y CA 0.053 58.163 58.100 0.017 0.000 1.208 326 Y CB -0.373 37.900 38.460 -0.312 0.000 1.195 326 Y HN 0.696 nan 8.280 nan 0.000 0.535 327 A N -0.760 122.077 122.820 0.028 0.000 2.586 327 A HA 0.637 4.391 4.320 -0.944 0.000 0.290 327 A C -1.853 175.712 177.584 -0.032 0.000 1.086 327 A CA -0.195 51.860 52.037 0.031 0.000 0.665 327 A CB 1.239 20.057 19.000 -0.303 0.000 1.279 327 A HN 0.010 nan 8.150 nan 0.000 0.423 328 V N -0.161 119.781 119.914 0.046 0.000 3.078 328 V HA 0.853 4.407 4.120 -0.944 0.000 0.311 328 V C -1.649 174.486 176.094 0.067 0.000 1.138 328 V CA -0.533 61.778 62.300 0.019 0.000 1.007 328 V CB 2.128 33.933 31.823 -0.031 0.000 1.045 328 V HN 1.236 nan 8.190 nan 0.000 0.432 329 V N 4.520 124.479 119.914 0.075 0.000 2.483 329 V HA 0.716 4.269 4.120 -0.944 0.000 0.297 329 V C 0.354 176.472 176.094 0.040 0.000 1.027 329 V CA 0.394 62.755 62.300 0.102 0.000 0.855 329 V CB 0.921 32.881 31.823 0.229 0.000 0.995 329 V HN 1.576 nan 8.190 nan 0.000 0.424 333 P HA 0.720 nan 4.420 nan 0.000 0.282 333 P C 0.294 177.257 177.300 -0.561 0.000 1.274 333 P CA -0.248 62.653 63.100 -0.332 0.000 0.770 333 P CB 0.885 32.363 31.700 -0.369 0.000 0.867 334 I N 3.644 123.946 120.570 -0.445 0.000 2.533 334 I HA 0.277 3.880 4.170 -0.944 0.000 0.284 334 I C -0.226 175.553 176.117 -0.563 0.000 1.109 334 I CA -0.440 60.640 61.300 -0.366 0.000 1.412 334 I CB -1.054 36.832 38.000 -0.190 0.000 1.396 334 I HN 0.332 nan 8.210 nan 0.000 0.543 335 Y N 5.059 125.326 120.300 -0.055 0.000 2.468 335 Y HA 0.789 4.771 4.550 -0.946 0.000 0.342 335 Y C 0.088 175.942 175.900 -0.078 0.000 1.021 335 Y CA -0.756 57.303 58.100 -0.068 0.000 1.079 335 Y CB 1.950 40.364 38.460 -0.078 0.000 1.226 335 Y HN 0.598 nan 8.280 nan 0.000 0.460 336 I N 3.356 123.971 120.570 0.075 0.000 2.418 336 I HA 0.410 4.014 4.170 -0.944 0.000 0.287 336 I C -1.164 174.926 176.117 -0.044 0.000 1.008 336 I CA -0.878 60.407 61.300 -0.024 0.000 1.104 336 I CB 1.556 39.519 38.000 -0.062 0.000 1.264 336 I HN 0.247 nan 8.210 nan 0.000 0.438 337 V N 4.877 124.721 119.914 -0.116 0.000 2.459 337 V HA 0.667 4.221 4.120 -0.944 0.000 0.295 337 V C 0.214 176.172 176.094 -0.228 0.000 1.029 337 V CA -0.326 61.867 62.300 -0.178 0.000 0.874 337 V CB 1.784 33.410 31.823 -0.327 0.000 0.985 337 V HN 0.892 nan 8.190 nan 0.000 0.438 338 T N 0.273 114.656 114.554 -0.285 0.000 2.865 338 T HA 0.508 4.292 4.350 -0.944 0.000 0.294 338 T C -0.483 173.730 174.700 -0.811 0.000 1.119 338 T CA -0.748 61.050 62.100 -0.502 0.000 1.007 338 T CB 1.919 70.611 68.868 -0.295 0.000 1.225 338 T HN 0.701 nan 8.240 nan 0.000 0.515 339 E N 0.539 120.075 120.200 -1.107 0.000 2.452 339 E HA 0.036 3.820 4.350 -0.944 0.000 0.261 339 E C -1.321 175.175 176.600 -0.174 0.000 0.987 339 E CA -0.315 55.679 56.400 -0.677 0.000 0.926 339 E CB 0.290 29.778 29.700 -0.353 0.000 0.934 339 E HN 0.648 nan 8.360 nan 0.000 0.452 340 Y N 5.087 125.325 120.300 -0.103 0.000 2.313 340 Y HA 0.209 4.195 4.550 -0.939 0.000 0.332 340 Y C -0.464 175.424 175.900 -0.019 0.000 1.071 340 Y CA -0.720 57.358 58.100 -0.038 0.000 1.169 340 Y CB 0.813 39.286 38.460 0.021 0.000 1.192 340 Y HN 0.401 nan 8.280 nan 0.000 0.487 341 M N 6.037 125.194 119.600 -0.737 0.000 2.044 341 M HA 0.156 4.070 4.480 -0.944 0.000 0.333 341 M C 0.919 176.716 176.300 -0.839 0.000 1.004 341 M CA -0.277 54.684 55.300 -0.566 0.000 0.954 341 M CB 1.045 33.450 32.600 -0.324 0.000 1.468 341 M HN 0.839 nan 8.290 nan 0.000 0.414 342 S N 2.147 117.514 115.700 -0.554 0.000 2.515 342 S HA 0.005 3.909 4.470 -0.944 0.000 0.231 342 S C 1.112 175.643 174.600 -0.114 0.000 0.987 342 S CA 0.662 58.686 58.200 -0.294 0.000 0.936 342 S CB 0.042 63.250 63.200 0.013 0.000 0.766 342 S HN 0.706 nan 8.310 nan 0.000 0.528 343 K N 0.884 121.203 120.400 -0.135 0.000 2.358 343 K HA 0.393 4.147 4.320 -0.944 0.000 0.200 343 K C 1.046 177.655 176.600 0.015 0.000 1.030 343 K CA 0.266 56.549 56.287 -0.008 0.000 1.097 343 K CB 0.621 33.081 32.500 -0.067 0.000 0.862 343 K HN 0.489 nan 8.250 nan 0.000 0.534 344 G N 1.477 110.225 108.800 -0.087 0.000 2.615 344 G HA2 -0.276 3.117 3.960 -0.944 0.000 0.218 344 G HA3 -0.276 3.117 3.960 -0.944 0.000 0.218 344 G C 0.016 174.886 174.900 -0.049 0.000 1.339 344 G CA -0.610 44.463 45.100 -0.046 0.000 0.884 344 G HN 0.328 nan 8.290 nan 0.000 0.559 345 C N -0.929 118.364 119.300 -0.013 0.000 2.605 345 C HA 0.631 4.525 4.460 -0.944 0.000 0.404 345 C C 2.124 177.129 174.990 0.026 0.000 1.284 345 C CA 0.045 59.054 59.018 -0.015 0.000 2.199 345 C CB 0.466 28.197 27.740 -0.015 0.000 2.647 345 C HN 1.338 nan 8.230 nan 0.000 0.604 346 L N 2.395 123.618 121.223 -0.000 0.000 2.083 346 L HA -0.066 3.707 4.340 -0.944 0.000 0.209 346 L C 2.206 179.137 176.870 0.102 0.000 1.083 346 L CA 1.406 56.270 54.840 0.040 0.000 0.752 346 L CB -0.802 41.250 42.059 -0.011 0.000 0.899 346 L HN 0.908 nan 8.230 nan 0.000 0.433 347 L N -0.511 120.745 121.223 0.055 0.000 1.997 347 L HA -0.317 3.456 4.340 -0.944 0.000 0.216 347 L C 2.003 178.919 176.870 0.076 0.000 1.074 347 L CA 2.374 57.249 54.840 0.059 0.000 0.763 347 L CB -0.559 41.514 42.059 0.023 0.000 0.890 347 L HN 0.352 nan 8.230 nan 0.000 0.434 348 D N -1.088 119.357 120.400 0.075 0.000 2.219 348 D HA -0.195 3.879 4.640 -0.944 0.000 0.205 348 D C 1.730 178.083 176.300 0.087 0.000 0.970 348 D CA 0.913 54.953 54.000 0.066 0.000 0.851 348 D CB -0.111 40.721 40.800 0.053 0.000 0.943 348 D HN 0.319 nan 8.370 nan 0.000 0.488 349 F N 0.544 120.487 119.950 -0.011 0.000 2.187 349 F HA 0.041 4.003 4.527 -0.942 0.000 0.295 349 F C 1.885 177.681 175.800 -0.006 0.000 1.091 349 F CA 0.841 58.837 58.000 -0.008 0.000 1.308 349 F CB -0.014 38.980 39.000 -0.010 0.000 1.030 349 F HN -0.121 nan 8.300 nan 0.000 0.487 350 L N 0.130 121.466 121.223 0.188 0.000 2.046 350 L HA -0.236 3.537 4.340 -0.944 0.000 0.208 350 L C 2.360 179.225 176.870 -0.008 0.000 1.077 350 L CA 1.611 56.504 54.840 0.088 0.000 0.747 350 L CB -0.607 41.517 42.059 0.108 0.000 0.896 350 L HN 0.084 nan 8.230 nan 0.000 0.432 351 K N -0.142 120.258 120.400 -0.000 0.000 2.057 351 K HA -0.033 3.721 4.320 -0.944 0.000 0.206 351 K C 1.371 177.930 176.600 -0.069 0.000 1.050 351 K CA 0.756 57.029 56.287 -0.023 0.000 0.935 351 K CB -0.417 32.084 32.500 0.001 0.000 0.715 351 K HN 0.338 nan 8.250 nan 0.000 0.439 352 G N 0.896 109.637 108.800 -0.098 0.000 2.527 352 G HA2 -0.178 3.215 3.960 -0.944 0.000 0.279 352 G HA3 -0.178 3.215 3.960 -0.944 0.000 0.279 352 G C 0.607 175.392 174.900 -0.191 0.000 1.374 352 G CA -0.036 44.982 45.100 -0.136 0.000 1.053 352 G HN 0.325 nan 8.290 nan 0.000 0.539 353 E N -1.237 118.856 120.200 -0.179 0.000 2.110 353 E HA -0.122 3.662 4.350 -0.944 0.000 0.193 353 E C 1.385 177.850 176.600 -0.224 0.000 0.988 353 E CA 0.800 57.098 56.400 -0.169 0.000 0.804 353 E CB -0.076 29.570 29.700 -0.090 0.000 0.745 353 E HN 0.250 nan 8.360 nan 0.000 0.458 354 M N 0.462 119.877 119.600 -0.310 0.000 3.568 354 M HA 0.249 4.163 4.480 -0.944 0.000 0.213 354 M C -0.400 175.645 176.300 -0.426 0.000 1.256 354 M CA 0.285 55.392 55.300 -0.321 0.000 1.418 354 M CB 1.609 33.950 32.600 -0.433 0.000 1.102 354 M HN 0.178 nan 8.290 nan 0.000 0.599 355 G N 0.695 109.318 108.800 -0.295 0.000 4.003 355 G HA2 -0.027 3.367 3.960 -0.944 0.000 0.234 355 G HA3 -0.027 3.367 3.960 -0.944 0.000 0.234 355 G C -0.270 174.518 174.900 -0.188 0.000 3.841 355 G CA -0.927 44.070 45.100 -0.172 0.000 0.584 355 G HN 0.454 nan 8.290 nan 0.000 0.240 356 K N 0.402 120.616 120.400 -0.310 0.000 2.591 356 K HA 0.179 3.933 4.320 -0.944 0.000 0.222 356 K C -0.001 175.990 176.600 -1.015 0.000 1.070 356 K CA 0.584 56.549 56.287 -0.536 0.000 1.187 356 K CB -0.621 31.521 32.500 -0.598 0.000 1.124 356 K HN 0.616 nan 8.250 nan 0.000 0.243 357 Y N 0.274 120.557 120.300 -0.028 0.000 2.886 357 Y HA 0.112 4.095 4.550 -0.944 0.000 0.306 357 Y C -0.131 175.779 175.900 0.018 0.000 0.938 357 Y CA -0.934 57.164 58.100 -0.004 0.000 1.146 357 Y CB 0.272 38.728 38.460 -0.007 0.000 1.439 357 Y HN 0.049 nan 8.280 nan 0.000 0.584 358 L N 3.259 124.559 121.223 0.128 0.000 2.525 358 L HA 0.068 3.841 4.340 -0.944 0.000 0.278 358 L C 0.408 177.336 176.870 0.096 0.000 1.218 358 L CA 0.573 55.482 54.840 0.116 0.000 0.878 358 L CB 0.183 42.311 42.059 0.115 0.000 1.127 358 L HN 0.124 nan 8.230 nan 0.000 0.492 359 R N 2.003 122.559 120.500 0.093 0.000 2.960 359 R HA 0.340 4.114 4.340 -0.944 0.000 0.249 359 R C 0.936 177.279 176.300 0.071 0.000 1.192 359 R CA -0.966 55.193 56.100 0.099 0.000 1.035 359 R CB 0.655 31.031 30.300 0.126 0.000 1.234 359 R HN 0.552 nan 8.270 nan 0.000 0.493 360 L N 1.612 122.887 121.223 0.086 0.000 2.043 360 L HA -0.148 3.626 4.340 -0.944 0.000 0.212 360 L C -0.764 176.132 176.870 0.043 0.000 1.075 360 L CA 2.177 57.056 54.840 0.065 0.000 0.752 360 L CB -1.080 41.024 42.059 0.075 0.000 0.891 360 L HN 0.361 nan 8.230 nan 0.000 0.432 361 P HA -0.167 nan 4.420 nan 0.000 0.217 361 P C 1.297 178.563 177.300 -0.058 0.000 1.150 361 P CA 1.170 64.083 63.100 -0.313 0.000 0.832 361 P CB 0.095 31.433 31.700 -0.603 0.000 0.787 362 Q N -0.713 119.073 119.800 -0.024 0.000 2.079 362 Q HA -0.067 3.707 4.340 -0.944 0.000 0.200 362 Q C 2.139 178.166 176.000 0.046 0.000 0.974 362 Q CA 1.313 57.131 55.803 0.025 0.000 0.840 362 Q CB -1.101 27.671 28.738 0.056 0.000 0.898 362 Q HN 0.236 nan 8.270 nan 0.000 0.430 363 L N -0.856 120.397 121.223 0.050 0.000 2.109 363 L HA -0.104 3.670 4.340 -0.944 0.000 0.207 363 L C 2.085 178.970 176.870 0.025 0.000 1.086 363 L CA 0.499 55.364 54.840 0.041 0.000 0.760 363 L CB -0.366 41.714 42.059 0.035 0.000 0.910 363 L HN 0.067 nan 8.230 nan 0.000 0.437 364 V N -0.207 119.731 119.914 0.040 0.000 2.427 364 V HA -0.286 3.268 4.120 -0.944 0.000 0.248 364 V C 2.282 178.413 176.094 0.061 0.000 1.051 364 V CA 1.981 64.289 62.300 0.013 0.000 1.048 364 V CB -0.474 31.346 31.823 -0.005 0.000 0.666 364 V HN 0.556 nan 8.190 nan 0.000 0.456 365 D N -0.258 120.193 120.400 0.085 0.000 2.117 365 D HA -0.173 3.901 4.640 -0.944 0.000 0.198 365 D C 2.202 178.536 176.300 0.056 0.000 0.982 365 D CA 1.378 55.421 54.000 0.071 0.000 0.828 365 D CB 0.059 40.892 40.800 0.055 0.000 0.967 365 D HN 0.385 nan 8.370 nan 0.000 0.464 366 M N 0.730 120.356 119.600 0.042 0.000 2.106 366 M HA -0.193 3.721 4.480 -0.944 0.000 0.259 366 M C 2.520 178.862 176.300 0.069 0.000 1.068 366 M CA 1.700 57.019 55.300 0.032 0.000 1.100 366 M CB -0.247 32.362 32.600 0.014 0.000 1.351 366 M HN 0.041 nan 8.290 nan 0.000 0.404 367 A N 0.446 123.315 122.820 0.082 0.000 1.877 367 A HA -0.088 3.665 4.320 -0.944 0.000 0.216 367 A C 2.411 180.162 177.584 0.279 0.000 1.186 367 A CA 2.008 54.149 52.037 0.174 0.000 0.620 367 A CB -1.098 17.960 19.000 0.097 0.000 0.822 367 A HN 0.506 nan 8.150 nan 0.000 0.443 368 A N -0.748 122.170 122.820 0.164 0.000 1.927 368 A HA -0.303 3.451 4.320 -0.944 0.000 0.220 368 A C 2.155 179.805 177.584 0.111 0.000 1.185 368 A CA 2.012 54.124 52.037 0.125 0.000 0.639 368 A CB -0.648 18.404 19.000 0.086 0.000 0.820 368 A HN 0.695 nan 8.150 nan 0.000 0.451 369 Q N -0.964 118.897 119.800 0.101 0.000 2.049 369 Q HA -0.049 3.725 4.340 -0.944 0.000 0.198 369 Q C 2.111 178.164 176.000 0.089 0.000 0.971 369 Q CA 1.382 57.234 55.803 0.082 0.000 0.833 369 Q CB -0.270 28.500 28.738 0.052 0.000 0.896 369 Q HN 0.752 nan 8.270 nan 0.000 0.434 370 I N 0.944 121.589 120.570 0.125 0.000 2.163 370 I HA -0.305 3.298 4.170 -0.944 0.000 0.243 370 I C 2.466 178.628 176.117 0.074 0.000 1.085 370 I CA 1.172 62.556 61.300 0.140 0.000 1.347 370 I CB -0.462 37.697 38.000 0.266 0.000 1.044 370 I HN 0.144 nan 8.210 nan 0.000 0.408 371 A N -0.226 122.652 122.820 0.097 0.000 1.908 371 A HA -0.286 3.468 4.320 -0.944 0.000 0.218 371 A C 2.502 180.048 177.584 -0.063 0.000 1.181 371 A CA 2.394 54.371 52.037 -0.099 0.000 0.627 371 A CB -0.995 17.953 19.000 -0.086 0.000 0.818 371 A HN 0.422 nan 8.150 nan 0.000 0.445 372 S N -0.666 115.038 115.700 0.007 0.000 2.359 372 S HA -0.065 3.838 4.470 -0.944 0.000 0.224 372 S C 2.060 176.606 174.600 -0.090 0.000 1.035 372 S CA 1.887 60.101 58.200 0.023 0.000 1.018 372 S CB -0.758 62.514 63.200 0.120 0.000 0.876 372 S HN 0.728 nan 8.310 nan 0.000 0.448 373 G N 0.981 109.740 108.800 -0.069 0.000 2.422 373 G HA2 -0.137 3.256 3.960 -0.944 0.000 0.218 373 G HA3 -0.137 3.256 3.960 -0.944 0.000 0.218 373 G C 1.428 176.210 174.900 -0.198 0.000 1.146 373 G CA 0.928 45.936 45.100 -0.153 0.000 0.769 373 G HN 0.432 nan 8.290 nan 0.000 0.547 374 M N 0.955 120.358 119.600 -0.329 0.000 2.288 374 M HA 0.252 4.165 4.480 -0.944 0.000 0.266 374 M C 2.909 178.904 176.300 -0.508 0.000 1.072 374 M CA 0.664 55.571 55.300 -0.655 0.000 1.132 374 M CB -0.955 30.737 32.600 -1.514 0.000 1.386 374 M HN 0.297 nan 8.290 nan 0.000 0.432 375 A N -0.876 121.802 122.820 -0.237 0.000 1.972 375 A HA -0.222 3.532 4.320 -0.944 0.000 0.219 375 A C 2.143 179.710 177.584 -0.030 0.000 1.169 375 A CA 1.353 53.379 52.037 -0.018 0.000 0.635 375 A CB -1.020 18.006 19.000 0.044 0.000 0.810 375 A HN 0.495 nan 8.150 nan 0.000 0.446 376 Y N 0.623 120.779 120.300 -0.240 0.000 2.089 376 Y HA -0.191 3.786 4.550 -0.956 0.000 0.282 376 Y C 2.365 178.204 175.900 -0.101 0.000 1.139 376 Y CA 2.040 59.997 58.100 -0.238 0.000 1.123 376 Y CB -0.523 37.581 38.460 -0.593 0.000 0.980 376 Y HN 0.052 nan 8.280 nan 0.000 0.493 377 V N 1.061 120.950 119.914 -0.041 0.000 2.278 377 V HA -0.405 3.149 4.120 -0.944 0.000 0.251 377 V C 2.398 178.492 176.094 -0.000 0.000 1.062 377 V CA 2.466 64.766 62.300 0.001 0.000 1.038 377 V CB -0.862 31.026 31.823 0.109 0.000 0.646 377 V HN 0.581 nan 8.190 nan 0.000 0.447 378 E N -0.077 120.116 120.200 -0.010 0.000 2.077 378 E HA -0.243 3.541 4.350 -0.944 0.000 0.193 378 E C 2.465 179.077 176.600 0.020 0.000 0.989 378 E CA 1.301 57.738 56.400 0.062 0.000 0.800 378 E CB -0.115 29.669 29.700 0.139 0.000 0.746 378 E HN 0.510 nan 8.360 nan 0.000 0.452 379 R N -0.554 119.919 120.500 -0.045 0.000 2.120 379 R HA -0.053 3.720 4.340 -0.944 0.000 0.234 379 R C 1.954 178.203 176.300 -0.087 0.000 1.123 379 R CA 1.210 57.273 56.100 -0.061 0.000 0.975 379 R CB -0.030 30.219 30.300 -0.085 0.000 0.866 379 R HN 0.321 nan 8.270 nan 0.000 0.446 380 M N 0.100 119.612 119.600 -0.146 0.000 2.561 380 M HA 0.048 3.962 4.480 -0.944 0.000 0.238 380 M C -0.258 176.115 176.300 0.123 0.000 1.131 380 M CA 0.562 55.831 55.300 -0.050 0.000 1.046 380 M CB -0.719 31.772 32.600 -0.182 0.000 1.532 380 M HN 0.161 nan 8.290 nan 0.000 0.497 381 N N -0.626 118.113 118.700 0.066 0.000 2.754 381 N HA -0.223 3.950 4.740 -0.944 0.000 0.248 381 N C -1.038 174.444 175.510 -0.046 0.000 1.093 381 N CA 0.349 53.408 53.050 0.015 0.000 0.699 381 N CB -1.573 36.887 38.487 -0.045 0.000 1.016 381 N HN 0.309 nan 8.380 nan 0.000 0.552 382 Y N -0.585 119.723 120.300 0.014 0.000 2.596 382 Y HA 0.736 4.716 4.550 -0.949 0.000 0.326 382 Y C 0.748 176.727 175.900 0.132 0.000 1.167 382 Y CA -0.781 57.358 58.100 0.065 0.000 1.246 382 Y CB 1.230 39.729 38.460 0.066 0.000 1.347 382 Y HN -0.179 nan 8.280 nan 0.000 0.515 383 V N 0.775 120.902 119.914 0.355 0.000 2.789 383 V HA 0.164 3.717 4.120 -0.944 0.000 0.311 383 V C 0.289 176.607 176.094 0.373 0.000 1.073 383 V CA -0.759 61.728 62.300 0.311 0.000 0.921 383 V CB 1.652 33.619 31.823 0.241 0.000 1.009 383 V HN 0.887 nan 8.190 nan 0.000 0.426 384 H N 3.304 122.475 119.070 0.169 0.000 2.344 384 H HA 0.158 4.579 4.556 -0.226 0.000 0.307 384 H C 1.489 176.831 175.328 0.023 0.000 1.057 384 H CA 1.873 57.891 56.048 -0.049 0.000 1.373 384 H CB 0.518 30.071 29.762 -0.349 0.000 1.421 384 H HN 0.752 nan 8.280 nan 0.000 0.532 385 R N -1.083 119.615 120.500 0.329 0.000 3.415 385 R HA -0.159 3.615 4.340 -0.944 0.000 0.433 385 R C -0.417 176.069 176.300 0.310 0.000 0.524 385 R CA 1.372 57.634 56.100 0.270 0.000 1.484 385 R CB -1.408 28.830 30.300 -0.104 0.000 2.053 385 R HN 0.320 nan 8.270 nan 0.000 0.346 386 D N 0.270 120.909 120.400 0.398 0.000 2.992 386 D HA 0.187 4.260 4.640 -0.944 0.000 0.372 386 D C -1.359 174.962 176.300 0.036 0.000 1.374 386 D CA -0.389 53.742 54.000 0.220 0.000 0.769 386 D CB 0.507 41.388 40.800 0.135 0.000 1.215 386 D HN 0.046 nan 8.370 nan 0.000 0.473 387 L N 2.580 123.742 121.223 -0.101 0.000 2.315 387 L HA 0.495 4.268 4.340 -0.944 0.000 0.283 387 L C -0.066 176.760 176.870 -0.074 0.000 1.089 387 L CA 0.522 55.171 54.840 -0.319 0.000 0.833 387 L CB -0.206 41.728 42.059 -0.209 0.000 1.170 387 L HN 0.281 nan 8.230 nan 0.000 0.442 388 R N 3.480 123.875 120.500 -0.175 0.000 2.741 388 R HA 0.604 4.377 4.340 -0.944 0.000 0.276 388 R C -0.056 176.150 176.300 -0.156 0.000 1.028 388 R CA -0.386 55.594 56.100 -0.201 0.000 0.865 388 R CB 0.358 30.127 30.300 -0.885 0.000 1.268 388 R HN 0.295 nan 8.270 nan 0.000 0.475 389 A N 0.644 123.420 122.820 -0.074 0.000 2.019 389 A HA -0.012 3.741 4.320 -0.944 0.000 0.219 389 A C 2.063 179.608 177.584 -0.066 0.000 1.164 389 A CA 1.839 53.856 52.037 -0.034 0.000 0.644 389 A CB -0.761 18.264 19.000 0.041 0.000 0.805 389 A HN 0.800 nan 8.150 nan 0.000 0.449 390 A N -0.105 122.636 122.820 -0.131 0.000 2.067 390 A HA -0.119 3.635 4.320 -0.944 0.000 0.219 390 A C 1.477 179.004 177.584 -0.095 0.000 1.158 390 A CA 1.468 53.435 52.037 -0.117 0.000 0.661 390 A CB -0.524 18.369 19.000 -0.179 0.000 0.801 390 A HN 0.689 nan 8.150 nan 0.000 0.452 391 N N -0.797 117.839 118.700 -0.107 0.000 2.234 391 N HA 0.244 4.418 4.740 -0.944 0.000 0.227 391 N C -0.842 174.633 175.510 -0.059 0.000 1.151 391 N CA -0.294 52.717 53.050 -0.065 0.000 0.865 391 N CB 0.767 39.225 38.487 -0.049 0.000 1.066 391 N HN 0.226 nan 8.380 nan 0.000 0.515 392 I N 1.520 122.051 120.570 -0.065 0.000 2.460 392 I HA 0.376 3.980 4.170 -0.944 0.000 0.298 392 I C -0.171 175.908 176.117 -0.063 0.000 0.989 392 I CA -0.639 60.627 61.300 -0.058 0.000 1.173 392 I CB 1.564 39.534 38.000 -0.051 0.000 1.338 392 I HN -0.071 nan 8.210 nan 0.000 0.456 393 L N 5.388 126.566 121.223 -0.074 0.000 2.346 393 L HA 0.625 4.399 4.340 -0.944 0.000 0.276 393 L C -0.565 176.217 176.870 -0.146 0.000 1.006 393 L CA -0.947 53.830 54.840 -0.104 0.000 0.817 393 L CB 2.255 44.253 42.059 -0.102 0.000 1.272 393 L HN 0.202 nan 8.230 nan 0.000 0.421 394 V N 1.496 121.292 119.914 -0.197 0.000 2.513 394 V HA 0.777 4.331 4.120 -0.944 0.000 0.299 394 V C 0.482 176.428 176.094 -0.247 0.000 1.035 394 V CA -0.340 61.790 62.300 -0.283 0.000 0.889 394 V CB 1.390 32.893 31.823 -0.533 0.000 0.988 394 V HN 0.927 nan 8.190 nan 0.000 0.440 395 G N 2.197 110.873 108.800 -0.206 0.000 3.209 395 G HA2 0.557 3.951 3.960 -0.944 0.000 0.236 395 G HA3 0.557 3.951 3.960 -0.944 0.000 0.236 395 G C -0.701 174.133 174.900 -0.109 0.000 1.329 395 G CA -0.533 44.476 45.100 -0.152 0.000 1.015 395 G HN 0.506 nan 8.290 nan 0.000 0.571 396 E N 0.520 120.687 120.200 -0.055 0.000 2.392 396 E HA 0.097 3.880 4.350 -0.944 0.000 0.264 396 E C 0.316 176.899 176.600 -0.028 0.000 1.024 396 E CA 0.169 56.556 56.400 -0.021 0.000 0.903 396 E CB 0.988 30.694 29.700 0.009 0.000 0.963 396 E HN 0.580 nan 8.360 nan 0.000 0.432 397 N N 1.756 120.449 118.700 -0.013 0.000 2.829 397 N HA -0.252 3.921 4.740 -0.944 0.000 0.250 397 N C -0.364 175.128 175.510 -0.029 0.000 1.090 397 N CA 0.879 53.923 53.050 -0.009 0.000 0.781 397 N CB -1.327 37.157 38.487 -0.006 0.000 1.124 397 N HN 0.636 nan 8.380 nan 0.000 0.559 398 L N -2.787 118.395 121.223 -0.069 0.000 3.898 398 L HA -0.246 3.527 4.340 -0.944 0.000 0.407 398 L C -0.329 176.472 176.870 -0.116 0.000 1.207 398 L CA 0.421 55.186 54.840 -0.125 0.000 0.931 398 L CB -1.872 40.155 42.059 -0.052 0.000 2.014 398 L HN 0.109 nan 8.230 nan 0.000 0.858 399 V N -0.075 119.775 119.914 -0.105 0.000 2.614 399 V HA 0.168 3.721 4.120 -0.944 0.000 0.291 399 V C 0.712 176.740 176.094 -0.110 0.000 1.049 399 V CA 0.046 62.298 62.300 -0.080 0.000 1.038 399 V CB 1.512 33.299 31.823 -0.061 0.000 0.980 399 V HN 0.412 nan 8.190 nan 0.000 0.481 400 C N 5.514 124.769 119.300 -0.075 0.000 2.408 400 C HA 0.617 4.511 4.460 -0.944 0.000 0.321 400 C C -0.068 174.900 174.990 -0.036 0.000 1.245 400 C CA -1.294 57.680 59.018 -0.074 0.000 1.523 400 C CB 0.964 28.671 27.740 -0.056 0.000 2.178 400 C HN 0.859 nan 8.230 nan 0.000 0.488 401 K N 2.025 122.400 120.400 -0.042 0.000 2.443 401 K HA 0.557 4.311 4.320 -0.944 0.000 0.252 401 K C -1.032 175.563 176.600 -0.008 0.000 0.933 401 K CA -0.580 55.699 56.287 -0.013 0.000 0.792 401 K CB 2.109 34.595 32.500 -0.023 0.000 1.185 401 K HN 0.442 nan 8.250 nan 0.000 0.425 402 V N 2.592 122.515 119.914 0.015 0.000 2.540 402 V HA 0.224 3.777 4.120 -0.944 0.000 0.297 402 V C 0.330 176.474 176.094 0.084 0.000 1.024 402 V CA 0.236 62.543 62.300 0.012 0.000 1.105 402 V CB 0.529 32.346 31.823 -0.010 0.000 0.938 402 V HN 0.945 nan 8.190 nan 0.000 0.482 403 A N 3.274 126.145 122.820 0.084 0.000 2.475 403 A HA 0.691 4.445 4.320 -0.944 0.000 0.281 403 A C -0.047 177.623 177.584 0.144 0.000 1.263 403 A CA -0.584 51.521 52.037 0.113 0.000 0.776 403 A CB 0.820 19.841 19.000 0.036 0.000 1.347 403 A HN 0.797 nan 8.150 nan 0.000 0.443 404 D N -0.247 120.218 120.400 0.109 0.000 2.740 404 D HA -0.151 3.923 4.640 -0.944 0.000 0.231 404 D C -0.247 176.021 176.300 -0.055 0.000 1.194 404 D CA 1.058 55.090 54.000 0.055 0.000 0.673 404 D CB -1.125 39.693 40.800 0.031 0.000 0.995 404 D HN 0.344 nan 8.370 nan 0.000 0.411 426 I N -1.955 118.723 120.570 0.179 0.000 3.956 426 I HA 0.229 3.833 4.170 -0.944 0.000 0.333 426 I C 1.244 177.445 176.117 0.141 0.000 1.302 426 I CA 0.065 61.445 61.300 0.133 0.000 1.122 426 I CB 0.179 38.186 38.000 0.012 0.000 1.013 426 I HN 0.002 nan 8.210 nan 0.000 0.405 427 K N 0.748 121.269 120.400 0.201 0.000 2.280 427 K HA -0.071 3.683 4.320 -0.944 0.000 0.202 427 K C 1.087 177.675 176.600 -0.021 0.000 1.047 427 K CA 1.320 57.617 56.287 0.016 0.000 0.942 427 K CB -0.096 32.305 32.500 -0.165 0.000 0.739 427 K HN 0.586 nan 8.250 nan 0.000 0.457 428 W N 1.346 122.777 121.300 0.218 0.000 3.177 428 W HA 0.095 4.219 4.660 -0.893 0.000 0.309 428 W C 0.074 176.765 176.519 0.287 0.000 1.224 428 W CA -0.020 57.488 57.345 0.272 0.000 1.718 428 W CB 0.480 30.058 29.460 0.196 0.000 1.078 428 W HN -0.192 nan 8.180 nan 0.000 0.618 429 T N 1.284 116.017 114.554 0.298 0.000 2.795 429 T HA 0.515 4.299 4.350 -0.944 0.000 0.282 429 T C 0.317 174.782 174.700 -0.391 0.000 0.980 429 T CA -0.400 61.736 62.100 0.060 0.000 1.012 429 T CB 2.113 71.018 68.868 0.061 0.000 0.936 429 T HN -0.037 nan 8.240 nan 0.000 0.457 430 A N 4.980 127.432 122.820 -0.614 0.000 2.531 430 A HA 0.325 4.079 4.320 -0.944 0.000 0.236 430 A C -1.147 175.898 177.584 -0.898 0.000 1.062 430 A CA -1.013 50.293 52.037 -1.218 0.000 0.760 430 A CB -0.210 18.422 19.000 -0.614 0.000 0.995 430 A HN 0.542 nan 8.150 nan 0.000 0.501 431 P HA -0.253 nan 4.420 nan 0.000 0.215 431 P C 1.410 178.420 177.300 -0.482 0.000 1.163 431 P CA 1.770 64.512 63.100 -0.596 0.000 0.894 431 P CB 0.036 31.440 31.700 -0.493 0.000 0.791 432 E N -0.120 119.847 120.200 -0.388 0.000 2.333 432 E HA -0.153 3.631 4.350 -0.944 0.000 0.198 432 E C 1.524 177.939 176.600 -0.309 0.000 1.007 432 E CA 1.731 57.988 56.400 -0.239 0.000 0.845 432 E CB -0.720 28.926 29.700 -0.090 0.000 0.766 432 E HN 0.224 nan 8.360 nan 0.000 0.507 433 A N 1.142 123.669 122.820 -0.489 0.000 1.993 433 A HA 0.494 4.247 4.320 -0.944 0.000 0.207 433 A C 2.377 179.627 177.584 -0.557 0.000 1.224 433 A CA 0.800 52.386 52.037 -0.752 0.000 0.749 433 A CB -0.233 18.017 19.000 -1.250 0.000 0.884 433 A HN 0.327 nan 8.150 nan 0.000 0.467 434 A N -0.154 122.415 122.820 -0.419 0.000 1.969 434 A HA 0.096 3.850 4.320 -0.944 0.000 0.218 434 A C 2.049 179.484 177.584 -0.248 0.000 1.169 434 A CA 1.420 53.313 52.037 -0.240 0.000 0.635 434 A CB -0.398 18.462 19.000 -0.233 0.000 0.810 434 A HN 0.444 nan 8.150 nan 0.000 0.445 435 L N -3.058 117.911 121.223 -0.424 0.000 2.276 435 L HA 0.065 3.839 4.340 -0.944 0.000 0.194 435 L C 1.617 178.222 176.870 -0.441 0.000 1.099 435 L CA 0.667 55.148 54.840 -0.599 0.000 0.800 435 L CB -0.310 41.071 42.059 -1.130 0.000 0.994 435 L HN 0.400 nan 8.230 nan 0.000 0.475 436 Y N 0.152 120.405 120.300 -0.079 0.000 2.524 436 Y HA 0.383 4.368 4.550 -0.943 0.000 0.266 436 Y C 1.576 177.467 175.900 -0.016 0.000 1.180 436 Y CA -0.433 57.640 58.100 -0.045 0.000 1.244 436 Y CB -0.468 37.959 38.460 -0.055 0.000 1.125 436 Y HN 0.281 nan 8.280 nan 0.000 0.524 437 G N 1.340 110.184 108.800 0.073 0.000 2.233 437 G HA2 -0.381 3.013 3.960 -0.944 0.000 0.270 437 G HA3 -0.381 3.013 3.960 -0.944 0.000 0.270 437 G C 0.442 175.444 174.900 0.170 0.000 1.011 437 G CA -0.062 45.148 45.100 0.184 0.000 0.762 437 G HN 0.438 nan 8.290 nan 0.000 0.511 438 R N -0.269 120.223 120.500 -0.012 0.000 3.268 438 R HA 0.366 4.139 4.340 -0.944 0.000 0.217 438 R C -0.445 175.794 176.300 -0.101 0.000 1.568 438 R CA -0.284 55.819 56.100 0.005 0.000 1.322 438 R CB -0.108 30.203 30.300 0.018 0.000 1.280 438 R HN 0.232 nan 8.270 nan 0.000 0.667 439 F N 1.348 121.325 119.950 0.045 0.000 2.413 439 F HA 0.171 4.124 4.527 -0.957 0.000 0.359 439 F C 1.218 177.062 175.800 0.073 0.000 1.122 439 F CA -0.043 57.994 58.000 0.061 0.000 1.160 439 F CB 1.094 40.134 39.000 0.067 0.000 1.146 439 F HN 0.302 nan 8.300 nan 0.000 0.514 440 T N -0.156 114.528 114.554 0.216 0.000 2.716 440 T HA 0.347 4.131 4.350 -0.944 0.000 0.286 440 T C 0.650 175.479 174.700 0.216 0.000 1.052 440 T CA -0.699 61.509 62.100 0.181 0.000 1.024 440 T CB 1.083 70.020 68.868 0.115 0.000 1.349 440 T HN 0.330 nan 8.240 nan 0.000 0.525 441 I N 0.775 121.468 120.570 0.206 0.000 2.454 441 I HA -0.015 3.589 4.170 -0.944 0.000 0.254 441 I C 1.905 178.183 176.117 0.269 0.000 1.156 441 I CA 1.454 62.918 61.300 0.273 0.000 1.433 441 I CB -0.342 37.813 38.000 0.258 0.000 1.082 441 I HN 0.490 nan 8.210 nan 0.000 0.432 442 K N 0.148 120.648 120.400 0.167 0.000 2.296 442 K HA 0.050 3.803 4.320 -0.944 0.000 0.200 442 K C 2.204 178.906 176.600 0.171 0.000 1.048 442 K CA 1.226 57.587 56.287 0.122 0.000 0.966 442 K CB -0.517 32.030 32.500 0.078 0.000 0.754 442 K HN 0.538 nan 8.250 nan 0.000 0.466 443 S N 0.853 116.652 115.700 0.165 0.000 2.436 443 S HA -0.066 3.837 4.470 -0.944 0.000 0.228 443 S C 1.415 176.197 174.600 0.303 0.000 1.014 443 S CA 0.700 58.994 58.200 0.156 0.000 0.950 443 S CB 0.000 63.184 63.200 -0.028 0.000 0.784 443 S HN 0.087 nan 8.310 nan 0.000 0.504 444 D N 1.903 122.515 120.400 0.354 0.000 2.117 444 D HA -0.006 4.068 4.640 -0.944 0.000 0.198 444 D C 2.129 178.755 176.300 0.544 0.000 0.982 444 D CA 0.854 55.132 54.000 0.464 0.000 0.828 444 D CB -0.531 40.567 40.800 0.497 0.000 0.967 444 D HN 0.285 nan 8.370 nan 0.000 0.464 445 V N 1.117 121.212 119.914 0.300 0.000 2.282 445 V HA -0.241 3.313 4.120 -0.944 0.000 0.249 445 V C 2.223 178.440 176.094 0.206 0.000 1.057 445 V CA 1.550 63.800 62.300 -0.083 0.000 1.032 445 V CB -0.538 31.087 31.823 -0.331 0.000 0.645 445 V HN 0.405 nan 8.190 nan 0.000 0.447 446 W N 0.949 122.336 121.300 0.145 0.000 2.317 446 W HA -0.239 3.844 4.660 -0.961 0.000 0.318 446 W C 2.610 179.346 176.519 0.362 0.000 1.227 446 W CA 2.326 59.834 57.345 0.273 0.000 1.269 446 W CB -0.623 28.976 29.460 0.231 0.000 1.155 446 W HN 0.317 nan 8.180 nan 0.000 0.484 447 S N 0.488 116.604 115.700 0.693 0.000 2.370 447 S HA -0.239 3.664 4.470 -0.944 0.000 0.226 447 S C 1.580 176.467 174.600 0.478 0.000 1.033 447 S CA 1.652 60.220 58.200 0.612 0.000 1.011 447 S CB -1.005 62.500 63.200 0.508 0.000 0.852 447 S HN 0.323 nan 8.310 nan 0.000 0.457 448 F N 2.372 122.505 119.950 0.306 0.000 2.216 448 F HA -0.043 3.900 4.527 -0.974 0.000 0.300 448 F C 2.210 178.060 175.800 0.083 0.000 1.085 448 F CA 1.180 59.309 58.000 0.215 0.000 1.326 448 F CB -0.825 38.339 39.000 0.274 0.000 1.027 448 F HN 0.230 nan 8.300 nan 0.000 0.497 449 G N 1.003 109.853 108.800 0.083 0.000 2.440 449 G HA2 -0.240 3.154 3.960 -0.944 0.000 0.218 449 G HA3 -0.240 3.154 3.960 -0.944 0.000 0.218 449 G C 1.616 176.543 174.900 0.045 0.000 1.154 449 G CA 1.162 46.116 45.100 -0.242 0.000 0.767 449 G HN 0.356 nan 8.290 nan 0.000 0.552 450 I N 0.600 121.360 120.570 0.316 0.000 2.252 450 I HA -0.032 3.572 4.170 -0.944 0.000 0.245 450 I C 2.694 178.870 176.117 0.098 0.000 1.102 450 I CA 0.579 61.988 61.300 0.182 0.000 1.385 450 I CB -1.248 36.746 38.000 -0.010 0.000 1.064 450 I HN 0.158 nan 8.210 nan 0.000 0.414 451 L N 0.637 121.934 121.223 0.123 0.000 2.081 451 L HA -0.231 3.543 4.340 -0.944 0.000 0.212 451 L C 2.641 179.423 176.870 -0.148 0.000 1.080 451 L CA 1.365 56.221 54.840 0.028 0.000 0.754 451 L CB -0.146 41.868 42.059 -0.076 0.000 0.893 451 L HN 0.189 nan 8.230 nan 0.000 0.433 452 L N -0.669 120.369 121.223 -0.310 0.000 2.127 452 L HA -0.234 3.539 4.340 -0.944 0.000 0.211 452 L C 2.693 179.491 176.870 -0.120 0.000 1.089 452 L CA 1.899 56.571 54.840 -0.280 0.000 0.757 452 L CB -0.939 40.905 42.059 -0.357 0.000 0.899 452 L HN 0.506 nan 8.230 nan 0.000 0.434 453 T N -3.657 110.872 114.554 -0.042 0.000 2.857 453 T HA -0.139 3.645 4.350 -0.944 0.000 0.266 453 T C 1.578 176.274 174.700 -0.006 0.000 1.048 453 T CA 0.906 63.003 62.100 -0.005 0.000 1.139 453 T CB -0.200 68.673 68.868 0.009 0.000 0.874 453 T HN 0.355 nan 8.240 nan 0.000 0.455 454 E N 1.087 121.302 120.200 0.024 0.000 2.085 454 E HA -0.047 3.736 4.350 -0.944 0.000 0.194 454 E C 2.208 178.828 176.600 0.035 0.000 0.994 454 E CA 1.220 57.659 56.400 0.065 0.000 0.801 454 E CB -0.384 29.407 29.700 0.152 0.000 0.743 454 E HN 0.485 nan 8.360 nan 0.000 0.453 455 L N 0.643 121.865 121.223 -0.000 0.000 1.994 455 L HA -0.173 3.600 4.340 -0.944 0.000 0.208 455 L C 2.893 179.765 176.870 0.004 0.000 1.071 455 L CA 1.720 56.557 54.840 -0.004 0.000 0.745 455 L CB -0.821 41.212 42.059 -0.044 0.000 0.892 455 L HN 0.300 nan 8.230 nan 0.000 0.431 456 T N -4.566 109.982 114.554 -0.010 0.000 3.051 456 T HA -0.100 3.684 4.350 -0.944 0.000 0.269 456 T C 1.335 176.041 174.700 0.009 0.000 1.127 456 T CA 1.254 63.355 62.100 0.002 0.000 1.107 456 T CB -0.534 68.330 68.868 -0.005 0.000 0.898 456 T HN 0.463 nan 8.240 nan 0.000 0.517 457 T N -1.552 113.006 114.554 0.008 0.000 3.132 457 T HA 0.331 4.115 4.350 -0.944 0.000 0.274 457 T C 0.217 174.924 174.700 0.011 0.000 1.011 457 T CA -0.718 61.385 62.100 0.006 0.000 0.899 457 T CB -0.072 68.795 68.868 -0.002 0.000 1.089 457 T HN 0.175 nan 8.240 nan 0.000 0.543 458 K N 1.179 121.590 120.400 0.018 0.000 3.096 458 K HA -0.174 3.580 4.320 -0.944 0.000 0.266 458 K C 1.079 177.697 176.600 0.030 0.000 1.043 458 K CA 0.797 57.096 56.287 0.020 0.000 0.758 458 K CB -2.495 30.003 32.500 -0.005 0.000 1.260 458 K HN 1.305 nan 8.250 nan 0.000 0.481 459 G N -0.239 108.590 108.800 0.049 0.000 2.132 459 G HA2 -0.297 3.096 3.960 -0.944 0.000 0.228 459 G HA3 -0.297 3.096 3.960 -0.944 0.000 0.228 459 G C -0.024 174.924 174.900 0.079 0.000 1.000 459 G CA 0.071 45.216 45.100 0.074 0.000 0.693 459 G HN 0.229 nan 8.290 nan 0.000 0.515 460 R N -0.077 120.456 120.500 0.055 0.000 2.643 460 R HA 0.397 4.171 4.340 -0.944 0.000 0.270 460 R C 0.991 177.335 176.300 0.074 0.000 1.061 460 R CA -0.598 55.532 56.100 0.049 0.000 1.107 460 R CB 0.487 30.797 30.300 0.016 0.000 0.999 460 R HN 0.203 nan 8.270 nan 0.000 0.460 461 V N 5.838 125.802 119.914 0.085 0.000 2.599 461 V HA 0.016 3.569 4.120 -0.944 0.000 0.300 461 V C -1.648 174.424 176.094 -0.037 0.000 1.034 461 V CA -0.780 61.578 62.300 0.097 0.000 1.115 461 V CB 0.346 32.242 31.823 0.123 0.000 0.934 461 V HN 0.620 nan 8.190 nan 0.000 0.485 462 P HA 0.120 nan 4.420 nan 0.000 0.270 462 P C -0.673 176.534 177.300 -0.155 0.000 1.223 462 P CA -0.059 62.831 63.100 -0.349 0.000 0.785 462 P CB 0.019 31.334 31.700 -0.643 0.000 0.923 463 Y N -2.114 118.107 120.300 -0.133 0.000 3.027 463 Y HA -0.160 3.821 4.550 -0.949 0.000 0.195 463 Y C -1.723 174.143 175.900 -0.055 0.000 1.381 463 Y CA -0.446 57.611 58.100 -0.072 0.000 1.015 463 Y CB -2.542 35.864 38.460 -0.091 0.000 1.329 463 Y HN 0.352 nan 8.280 nan 0.000 0.462 464 P HA 0.203 nan 4.420 nan 0.000 0.268 464 P C 1.231 178.549 177.300 0.031 0.000 1.204 464 P CA 1.643 64.761 63.100 0.030 0.000 0.768 464 P CB 1.247 32.953 31.700 0.009 0.000 0.842 465 G N 2.217 111.031 108.800 0.023 0.000 2.205 465 G HA2 -0.268 3.126 3.960 -0.944 0.000 0.261 465 G HA3 -0.268 3.126 3.960 -0.944 0.000 0.261 465 G C 0.125 175.022 174.900 -0.005 0.000 0.980 465 G CA -0.019 45.085 45.100 0.007 0.000 0.632 465 G HN 0.497 nan 8.290 nan 0.000 0.533 466 M N 0.940 120.543 119.600 0.004 0.000 2.209 466 M HA 0.573 4.487 4.480 -0.944 0.000 0.355 466 M C 0.547 176.827 176.300 -0.033 0.000 1.171 466 M CA -0.558 54.723 55.300 -0.032 0.000 1.069 466 M CB 2.043 34.613 32.600 -0.050 0.000 1.622 466 M HN -0.020 nan 8.290 nan 0.000 0.459 467 V N 3.555 123.440 119.914 -0.050 0.000 2.953 467 V HA 0.102 3.655 4.120 -0.944 0.000 0.304 467 V C 1.176 177.227 176.094 -0.072 0.000 1.073 467 V CA -0.113 62.162 62.300 -0.041 0.000 1.064 467 V CB 1.260 33.062 31.823 -0.035 0.000 1.047 467 V HN 0.872 nan 8.190 nan 0.000 0.478 468 N N 2.441 121.108 118.700 -0.054 0.000 2.258 468 N HA -0.176 3.998 4.740 -0.944 0.000 0.187 468 N C 1.615 177.062 175.510 -0.105 0.000 1.012 468 N CA 1.360 54.365 53.050 -0.076 0.000 0.870 468 N CB -0.514 37.955 38.487 -0.030 0.000 0.977 468 N HN 0.557 nan 8.380 nan 0.000 0.434 469 R N 1.185 121.633 120.500 -0.087 0.000 2.075 469 R HA 0.049 3.823 4.340 -0.944 0.000 0.226 469 R C 1.998 178.229 176.300 -0.114 0.000 1.114 469 R CA 1.067 57.113 56.100 -0.090 0.000 0.972 469 R CB -0.238 30.023 30.300 -0.065 0.000 0.869 469 R HN 0.310 nan 8.270 nan 0.000 0.437 470 E N -0.439 119.688 120.200 -0.121 0.000 2.106 470 E HA -0.131 3.653 4.350 -0.944 0.000 0.192 470 E C 1.626 178.100 176.600 -0.210 0.000 0.984 470 E CA 1.293 57.606 56.400 -0.146 0.000 0.806 470 E CB 0.176 29.798 29.700 -0.129 0.000 0.750 470 E HN 0.188 nan 8.360 nan 0.000 0.458 471 V N 1.271 121.027 119.914 -0.262 0.000 2.343 471 V HA -0.246 3.307 4.120 -0.944 0.000 0.247 471 V C 2.408 178.300 176.094 -0.336 0.000 1.051 471 V CA 1.491 63.526 62.300 -0.442 0.000 1.036 471 V CB -0.449 31.003 31.823 -0.618 0.000 0.654 471 V HN 0.323 nan 8.190 nan 0.000 0.451 472 L N 0.242 121.322 121.223 -0.238 0.000 2.072 472 L HA -0.104 3.670 4.340 -0.944 0.000 0.205 472 L C 2.061 178.844 176.870 -0.144 0.000 1.079 472 L CA 1.995 56.722 54.840 -0.190 0.000 0.752 472 L CB -0.796 41.166 42.059 -0.162 0.000 0.906 472 L HN 0.281 nan 8.230 nan 0.000 0.436 473 D N -0.876 119.448 120.400 -0.127 0.000 2.117 473 D HA -0.175 3.898 4.640 -0.944 0.000 0.198 473 D C 2.184 178.439 176.300 -0.075 0.000 0.982 473 D CA 1.039 54.984 54.000 -0.092 0.000 0.828 473 D CB -0.106 40.644 40.800 -0.084 0.000 0.967 473 D HN 0.439 nan 8.370 nan 0.000 0.464 474 Q N 0.287 120.025 119.800 -0.103 0.000 2.079 474 Q HA -0.060 3.713 4.340 -0.944 0.000 0.200 474 Q C 2.448 178.485 176.000 0.061 0.000 0.974 474 Q CA 0.613 56.378 55.803 -0.065 0.000 0.840 474 Q CB -0.163 28.446 28.738 -0.215 0.000 0.898 474 Q HN 0.198 nan 8.270 nan 0.000 0.430 475 V N 1.671 121.602 119.914 0.029 0.000 2.407 475 V HA -0.223 3.331 4.120 -0.944 0.000 0.248 475 V C 2.191 178.331 176.094 0.077 0.000 1.055 475 V CA 1.607 63.963 62.300 0.094 0.000 1.049 475 V CB -0.415 31.435 31.823 0.045 0.000 0.662 475 V HN 0.268 nan 8.190 nan 0.000 0.455 476 E N 0.392 120.596 120.200 0.007 0.000 2.110 476 E HA -0.175 3.608 4.350 -0.944 0.000 0.193 476 E C 2.260 178.879 176.600 0.032 0.000 0.988 476 E CA 1.034 57.436 56.400 0.003 0.000 0.804 476 E CB -0.328 29.355 29.700 -0.030 0.000 0.745 476 E HN 0.558 nan 8.360 nan 0.000 0.458 477 R N -0.510 120.012 120.500 0.037 0.000 2.323 477 R HA 0.069 3.842 4.340 -0.944 0.000 0.198 477 R C 1.098 177.448 176.300 0.082 0.000 0.988 477 R CA 0.569 56.699 56.100 0.050 0.000 1.041 477 R CB 0.084 30.406 30.300 0.037 0.000 0.926 477 R HN 0.263 nan 8.270 nan 0.000 0.476 478 G N 0.251 109.114 108.800 0.104 0.000 2.157 478 G HA2 -0.346 3.048 3.960 -0.944 0.000 0.239 478 G HA3 -0.346 3.048 3.960 -0.944 0.000 0.239 478 G C -0.117 174.859 174.900 0.126 0.000 0.982 478 G CA -0.103 45.063 45.100 0.111 0.000 0.650 478 G HN 0.454 nan 8.290 nan 0.000 0.527 479 Y N 2.421 122.744 120.300 0.038 0.000 2.610 479 Y HA 0.538 4.521 4.550 -0.946 0.000 0.332 479 Y C 0.554 176.479 175.900 0.042 0.000 1.201 479 Y CA -0.057 58.066 58.100 0.038 0.000 1.465 479 Y CB 0.504 38.977 38.460 0.022 0.000 1.283 479 Y HN 0.199 nan 8.280 nan 0.000 0.563 480 R N 6.362 126.438 120.500 -0.707 0.000 2.686 480 R HA 0.323 4.096 4.340 -0.944 0.000 0.283 480 R C -0.688 175.080 176.300 -0.888 0.000 0.978 480 R CA -1.206 54.523 56.100 -0.617 0.000 0.897 480 R CB 1.661 31.855 30.300 -0.177 0.000 1.192 480 R HN 0.892 nan 8.270 nan 0.000 0.457 481 M N 4.273 123.458 119.600 -0.691 0.000 2.235 481 M HA 0.003 3.917 4.480 -0.944 0.000 0.336 481 M C -1.599 174.650 176.300 -0.085 0.000 1.146 481 M CA -0.148 54.917 55.300 -0.391 0.000 1.018 481 M CB 0.128 32.464 32.600 -0.440 0.000 1.694 481 M HN 0.214 nan 8.290 nan 0.000 0.451 482 P HA 0.083 nan 4.420 nan 0.000 0.279 482 P C -0.836 176.201 177.300 -0.438 0.000 1.276 482 P CA -0.730 62.254 63.100 -0.192 0.000 0.801 482 P CB 0.590 32.218 31.700 -0.120 0.000 1.127 483 C N 2.527 121.351 119.300 -0.794 0.000 2.662 483 C HA 0.180 4.074 4.460 -0.944 0.000 0.402 483 C C -1.860 172.969 174.990 -0.268 0.000 1.397 483 C CA -0.975 57.603 59.018 -0.732 0.000 1.575 483 C CB -1.900 25.526 27.740 -0.523 0.000 2.406 483 C HN 0.393 nan 8.230 nan 0.000 0.609 484 P HA 0.211 nan 4.420 nan 0.000 0.269 484 P C -2.505 174.769 177.300 -0.044 0.000 1.215 484 P CA -0.749 62.308 63.100 -0.071 0.000 0.780 484 P CB -0.192 31.488 31.700 -0.033 0.000 0.898 485 P HA -0.062 nan 4.420 nan 0.000 0.262 485 P C 0.152 177.461 177.300 0.015 0.000 1.182 485 P CA 0.857 63.952 63.100 -0.007 0.000 0.761 485 P CB -0.076 31.622 31.700 -0.004 0.000 0.795 486 E N -1.324 118.892 120.200 0.026 0.000 3.799 486 E HA -0.280 3.504 4.350 -0.944 0.000 0.320 486 E C 0.142 176.793 176.600 0.085 0.000 0.760 486 E CA 0.437 56.872 56.400 0.057 0.000 1.153 486 E CB -1.625 28.118 29.700 0.071 0.000 1.589 486 E HN 0.530 nan 8.360 nan 0.000 0.448 487 C N 1.938 121.272 119.300 0.058 0.000 2.576 487 C HA 0.346 4.240 4.460 -0.944 0.000 0.401 487 C C -1.933 173.114 174.990 0.096 0.000 1.314 487 C CA -1.664 57.398 59.018 0.074 0.000 1.855 487 C CB -0.202 27.559 27.740 0.035 0.000 2.537 487 C HN 0.043 nan 8.230 nan 0.000 0.578 488 P HA 0.123 nan 4.420 nan 0.000 0.269 488 P C 0.581 177.970 177.300 0.148 0.000 1.215 488 P CA 0.204 63.401 63.100 0.161 0.000 0.780 488 P CB 0.408 32.249 31.700 0.234 0.000 0.898 489 E N 1.215 121.490 120.200 0.124 0.000 2.153 489 E HA -0.190 3.594 4.350 -0.944 0.000 0.194 489 E C 1.552 178.234 176.600 0.137 0.000 0.988 489 E CA 1.624 58.098 56.400 0.124 0.000 0.811 489 E CB -0.047 29.705 29.700 0.088 0.000 0.746 489 E HN 0.525 nan 8.360 nan 0.000 0.466 490 S N 0.377 116.176 115.700 0.164 0.000 2.383 490 S HA -0.163 3.741 4.470 -0.944 0.000 0.227 490 S C 1.997 176.776 174.600 0.298 0.000 1.026 490 S CA 0.755 59.092 58.200 0.227 0.000 0.981 490 S CB -0.314 63.023 63.200 0.228 0.000 0.818 490 S HN 0.254 nan 8.310 nan 0.000 0.472 491 L N 1.688 123.082 121.223 0.286 0.000 2.093 491 L HA 0.010 3.784 4.340 -0.944 0.000 0.208 491 L C 2.548 179.416 176.870 -0.004 0.000 1.085 491 L CA 1.872 56.786 54.840 0.123 0.000 0.755 491 L CB -0.944 41.120 42.059 0.008 0.000 0.904 491 L HN 0.541 nan 8.230 nan 0.000 0.435 492 H N -1.179 117.857 119.070 -0.057 0.000 2.395 492 H HA -0.112 3.877 4.556 -0.945 0.000 0.299 492 H C 1.400 176.616 175.328 -0.187 0.000 1.070 492 H CA 1.318 57.288 56.048 -0.131 0.000 1.356 492 H CB 0.337 30.060 29.762 -0.065 0.000 1.401 492 H HN 0.337 nan 8.280 nan 0.000 0.524 493 D N 0.998 121.273 120.400 -0.208 0.000 2.133 493 D HA -0.163 3.911 4.640 -0.944 0.000 0.195 493 D C 2.380 178.464 176.300 -0.361 0.000 0.997 493 D CA 0.664 54.506 54.000 -0.263 0.000 0.840 493 D CB -0.314 40.424 40.800 -0.102 0.000 0.947 493 D HN 0.322 nan 8.370 nan 0.000 0.452 494 L N 0.334 121.356 121.223 -0.335 0.000 2.017 494 L HA -0.152 3.621 4.340 -0.944 0.000 0.208 494 L C 2.389 178.929 176.870 -0.550 0.000 1.073 494 L CA 1.416 56.000 54.840 -0.427 0.000 0.745 494 L CB -0.362 41.452 42.059 -0.409 0.000 0.894 494 L HN -0.026 nan 8.230 nan 0.000 0.432 495 M N -1.710 117.482 119.600 -0.680 0.000 2.110 495 M HA -0.349 3.565 4.480 -0.944 0.000 0.257 495 M C 2.424 177.816 176.300 -1.514 0.000 1.071 495 M CA 2.277 56.848 55.300 -1.215 0.000 1.096 495 M CB -1.083 30.757 32.600 -1.268 0.000 1.300 495 M HN 0.386 nan 8.290 nan 0.000 0.411 496 C N 0.384 119.055 119.300 -1.047 0.000 2.403 496 C HA -0.181 3.712 4.460 -0.944 0.000 0.279 496 C C 2.714 177.451 174.990 -0.421 0.000 1.269 496 C CA 1.042 59.705 59.018 -0.592 0.000 1.774 496 C CB -1.307 26.177 27.740 -0.426 0.000 1.993 496 C HN 0.578 nan 8.230 nan 0.000 0.496 497 Q N -0.908 118.631 119.800 -0.436 0.000 2.119 497 Q HA -0.183 3.591 4.340 -0.944 0.000 0.201 497 Q C 2.279 178.088 176.000 -0.319 0.000 0.972 497 Q CA 1.744 57.350 55.803 -0.327 0.000 0.847 497 Q CB -0.328 28.213 28.738 -0.328 0.000 0.903 497 Q HN 0.720 nan 8.270 nan 0.000 0.433 498 C N -0.459 118.557 119.300 -0.474 0.000 2.448 498 C HA -0.071 3.823 4.460 -0.944 0.000 0.280 498 C C 1.215 176.028 174.990 -0.294 0.000 1.398 498 C CA -0.116 58.664 59.018 -0.397 0.000 1.774 498 C CB -0.755 26.685 27.740 -0.500 0.000 1.888 498 C HN 0.606 nan 8.230 nan 0.000 0.519 499 W N 1.206 122.210 121.300 -0.494 0.000 3.194 499 W HA 0.359 4.445 4.660 -0.957 0.000 0.408 499 W C 0.731 177.101 176.519 -0.248 0.000 1.072 499 W CA -1.081 55.753 57.345 -0.851 0.000 1.953 499 W CB -1.151 27.652 29.460 -1.096 0.000 1.091 499 W HN 0.270 nan 8.180 nan 0.000 0.699 500 R N 1.593 122.155 120.500 0.104 0.000 2.522 500 R HA -0.029 3.745 4.340 -0.944 0.000 0.284 500 R C 1.842 178.307 176.300 0.276 0.000 1.032 500 R CA 0.259 56.438 56.100 0.132 0.000 1.049 500 R CB 0.815 31.139 30.300 0.039 0.000 0.956 500 R HN 0.013 nan 8.270 nan 0.000 0.422 501 K N 1.839 122.378 120.400 0.232 0.000 2.089 501 K HA -0.236 3.518 4.320 -0.944 0.000 0.210 501 K C 0.231 176.916 176.600 0.142 0.000 1.048 501 K CA 1.786 58.197 56.287 0.208 0.000 0.926 501 K CB 0.031 32.607 32.500 0.127 0.000 0.714 501 K HN 0.483 nan 8.250 nan 0.000 0.448 502 D N 0.075 120.536 120.400 0.103 0.000 2.380 502 D HA 0.113 4.187 4.640 -0.944 0.000 0.230 502 D C -1.982 174.358 176.300 0.068 0.000 1.154 502 D CA -2.551 51.488 54.000 0.064 0.000 0.859 502 D CB 1.609 42.431 40.800 0.038 0.000 1.045 502 D HN -0.031 nan 8.370 nan 0.000 0.495 503 P HA -0.174 nan 4.420 nan 0.000 0.217 503 P C 0.564 177.888 177.300 0.039 0.000 1.148 503 P CA 1.243 64.384 63.100 0.069 0.000 0.828 503 P CB 0.191 31.919 31.700 0.047 0.000 0.783 504 E N -1.100 119.113 120.200 0.021 0.000 2.481 504 E HA -0.075 3.709 4.350 -0.944 0.000 0.195 504 E C 1.503 178.091 176.600 -0.021 0.000 1.047 504 E CA 0.685 57.086 56.400 0.001 0.000 0.867 504 E CB -0.741 28.960 29.700 0.001 0.000 0.858 504 E HN 0.184 nan 8.360 nan 0.000 0.513 505 E N 0.720 120.909 120.200 -0.019 0.000 2.415 505 E HA 0.106 3.889 4.350 -0.944 0.000 0.197 505 E C 0.127 176.677 176.600 -0.084 0.000 1.007 505 E CA 0.018 56.389 56.400 -0.049 0.000 0.890 505 E CB 0.144 29.823 29.700 -0.034 0.000 0.891 505 E HN 0.132 nan 8.360 nan 0.000 0.496 506 R N 1.953 122.418 120.500 -0.059 0.000 2.585 506 R HA 0.020 3.793 4.340 -0.944 0.000 0.275 506 R C -2.176 174.026 176.300 -0.165 0.000 1.018 506 R CA -0.728 55.313 56.100 -0.099 0.000 1.072 506 R CB -0.105 30.180 30.300 -0.025 0.000 0.953 506 R HN -0.027 nan 8.270 nan 0.000 0.419 507 P HA 0.033 nan 4.420 nan 0.000 0.274 507 P C -0.513 176.655 177.300 -0.219 0.000 1.260 507 P CA -0.414 62.522 63.100 -0.274 0.000 0.793 507 P CB 0.442 31.944 31.700 -0.330 0.000 1.048 508 T N -2.744 111.731 114.554 -0.132 0.000 2.816 508 T HA 0.257 4.041 4.350 -0.944 0.000 0.282 508 T C 0.879 175.505 174.700 -0.123 0.000 0.993 508 T CA -0.144 61.907 62.100 -0.082 0.000 0.994 508 T CB -0.086 68.797 68.868 0.026 0.000 1.025 508 T HN 0.068 nan 8.240 nan 0.000 0.529 509 F N 0.136 120.057 119.950 -0.048 0.000 2.234 509 F HA 0.063 4.030 4.527 -0.933 0.000 0.299 509 F C 2.667 178.424 175.800 -0.072 0.000 1.087 509 F CA 1.423 59.348 58.000 -0.125 0.000 1.340 509 F CB -0.428 38.485 39.000 -0.145 0.000 1.031 509 F HN 0.845 nan 8.300 nan 0.000 0.500 510 E N -0.384 119.912 120.200 0.159 0.000 2.058 510 E HA -0.326 3.458 4.350 -0.944 0.000 0.194 510 E C 2.249 178.910 176.600 0.102 0.000 0.997 510 E CA 1.626 58.093 56.400 0.113 0.000 0.801 510 E CB -0.522 29.241 29.700 0.104 0.000 0.746 510 E HN 0.538 nan 8.360 nan 0.000 0.450 511 Y N 1.176 121.475 120.300 -0.001 0.000 2.181 511 Y HA -0.207 3.775 4.550 -0.947 0.000 0.288 511 Y C 2.043 177.947 175.900 0.006 0.000 1.146 511 Y CA 1.718 59.815 58.100 -0.005 0.000 1.164 511 Y CB -0.243 38.184 38.460 -0.056 0.000 0.982 511 Y HN 0.025 nan 8.280 nan 0.000 0.515 512 L N 0.247 121.476 121.223 0.011 0.000 1.970 512 L HA -0.324 3.450 4.340 -0.944 0.000 0.212 512 L C 2.753 179.602 176.870 -0.036 0.000 1.071 512 L CA 2.064 56.856 54.840 -0.079 0.000 0.751 512 L CB -0.923 40.998 42.059 -0.231 0.000 0.889 512 L HN 0.324 nan 8.230 nan 0.000 0.432 513 Q N -0.178 119.615 119.800 -0.012 0.000 2.029 513 Q HA -0.315 3.458 4.340 -0.944 0.000 0.209 513 Q C 2.223 178.229 176.000 0.010 0.000 0.999 513 Q CA 2.462 58.276 55.803 0.019 0.000 0.857 513 Q CB -0.182 28.578 28.738 0.037 0.000 0.926 513 Q HN 0.557 nan 8.270 nan 0.000 0.415 514 A N -0.116 122.688 122.820 -0.027 0.000 1.930 514 A HA -0.178 3.575 4.320 -0.944 0.000 0.217 514 A C 1.841 179.383 177.584 -0.071 0.000 1.175 514 A CA 1.290 53.300 52.037 -0.045 0.000 0.627 514 A CB -0.923 18.047 19.000 -0.050 0.000 0.815 514 A HN 0.627 nan 8.150 nan 0.000 0.443 515 F N 0.366 120.122 119.950 -0.323 0.000 2.134 515 F HA -0.092 3.867 4.527 -0.946 0.000 0.299 515 F C 1.811 177.555 175.800 -0.092 0.000 1.097 515 F CA 1.671 59.495 58.000 -0.294 0.000 1.264 515 F CB -0.098 38.583 39.000 -0.532 0.000 1.001 515 F HN 0.132 nan 8.300 nan 0.000 0.479 516 L N -0.282 120.995 121.223 0.089 0.000 2.131 516 L HA -0.086 3.688 4.340 -0.944 0.000 0.206 516 L C 2.274 179.149 176.870 0.009 0.000 1.087 516 L CA 1.041 55.900 54.840 0.032 0.000 0.767 516 L CB -0.624 41.498 42.059 0.105 0.000 0.917 516 L HN 0.107 nan 8.230 nan 0.000 0.441 517 E N 0.175 120.385 120.200 0.017 0.000 2.106 517 E HA -0.199 3.584 4.350 -0.944 0.000 0.192 517 E C 0.965 177.576 176.600 0.018 0.000 0.984 517 E CA 1.198 57.617 56.400 0.031 0.000 0.806 517 E CB 0.040 29.756 29.700 0.028 0.000 0.750 517 E HN 0.406 nan 8.360 nan 0.000 0.458 518 D N -0.737 119.636 120.400 -0.045 0.000 2.339 518 D HA -0.036 4.038 4.640 -0.944 0.000 0.217 518 D C 1.053 177.260 176.300 -0.155 0.000 1.050 518 D CA 0.022 53.974 54.000 -0.079 0.000 0.856 518 D CB -0.056 40.678 40.800 -0.109 0.000 0.922 518 D HN 0.146 nan 8.370 nan 0.000 0.518 519 Y N 0.295 120.371 120.300 -0.374 0.000 2.139 519 Y HA -0.283 3.704 4.550 -0.939 0.000 0.282 519 Y C 1.376 176.934 175.900 -0.570 0.000 1.179 519 Y CA 1.653 59.365 58.100 -0.647 0.000 1.161 519 Y CB -0.278 37.708 38.460 -0.790 0.000 0.970 519 Y HN -0.059 nan 8.280 nan 0.000 0.511 520 F N -1.558 118.311 119.950 -0.135 0.000 2.710 520 F HA -0.019 3.940 4.527 -0.946 0.000 0.298 520 F C 2.166 177.884 175.800 -0.136 0.000 1.137 520 F CA 1.228 59.137 58.000 -0.152 0.000 1.444 520 F CB -0.327 38.641 39.000 -0.053 0.000 1.111 520 F HN -0.073 nan 8.300 nan 0.000 0.580 521 T N -2.201 112.336 114.554 -0.029 0.000 3.004 521 T HA -0.019 3.765 4.350 -0.944 0.000 0.243 521 T C 2.058 176.690 174.700 -0.112 0.000 1.020 521 T CA 1.124 63.198 62.100 -0.043 0.000 1.145 521 T CB -0.037 68.819 68.868 -0.019 0.000 0.876 521 T HN 0.019 nan 8.240 nan 0.000 0.449 522 S N 0.679 116.270 115.700 -0.181 0.000 2.470 522 S HA 0.067 3.971 4.470 -0.944 0.000 0.222 522 S C 1.923 176.373 174.600 -0.250 0.000 1.024 522 S CA 0.623 58.713 58.200 -0.183 0.000 0.931 522 S CB 0.074 63.170 63.200 -0.172 0.000 0.791 522 S HN 0.444 nan 8.310 nan 0.000 0.513 523 T N 0.556 114.848 114.554 -0.436 0.000 3.098 523 T HA 0.197 3.981 4.350 -0.944 0.000 0.246 523 T C 0.223 174.605 174.700 -0.529 0.000 0.983 523 T CA 0.183 61.965 62.100 -0.530 0.000 1.094 523 T CB 0.242 68.564 68.868 -0.909 0.000 1.035 523 T HN 0.028 nan 8.240 nan 0.000 0.456 524 E N 1.925 121.695 120.200 -0.718 0.000 3.406 524 E HA 0.218 4.002 4.350 -0.944 0.000 0.210 524 E C -2.060 174.465 176.600 -0.126 0.000 1.167 524 E CA -1.618 54.526 56.400 -0.427 0.000 1.132 524 E CB 1.257 30.611 29.700 -0.576 0.000 1.309 524 E HN 0.334 nan 8.360 nan 0.000 0.424 525 P HA -0.097 nan 4.420 nan 0.000 0.229 525 P C 0.901 178.242 177.300 0.069 0.000 1.160 525 P CA 0.919 64.028 63.100 0.016 0.000 0.777 525 P CB 0.343 32.031 31.700 -0.020 0.000 0.814 526 Q N -0.735 119.101 119.800 0.060 0.000 2.204 526 Q HA 0.080 3.854 4.340 -0.944 0.000 0.209 526 Q C 0.277 176.332 176.000 0.090 0.000 0.861 526 Q CA -0.776 55.062 55.803 0.057 0.000 0.971 526 Q CB -1.425 27.325 28.738 0.020 0.000 1.095 526 Q HN 0.360 nan 8.270 nan 0.000 0.486 527 Y N 1.691 122.032 120.300 0.068 0.000 2.805 527 Y HA 0.240 4.225 4.550 -0.942 0.000 0.331 527 Y C 0.039 175.990 175.900 0.085 0.000 1.241 527 Y CA 0.563 58.737 58.100 0.124 0.000 1.546 527 Y CB 0.534 39.178 38.460 0.306 0.000 1.248 527 Y HN 0.339 nan 8.280 nan 0.000 0.559 528 Q N 7.684 127.025 119.800 -0.766 0.000 2.365 528 Q HA 0.508 4.282 4.340 -0.944 0.000 0.269 528 Q C -2.502 172.892 176.000 -1.010 0.000 1.061 528 Q CA -2.199 53.143 55.803 -0.768 0.000 0.816 528 Q CB 1.830 30.382 28.738 -0.310 0.000 1.325 528 Q HN 0.494 nan 8.270 nan 0.000 0.446 529 P HA 0.314 nan 4.420 nan 0.000 0.270 529 P C -0.596 176.627 177.300 -0.128 0.000 1.223 529 P CA -0.152 62.802 63.100 -0.244 0.000 0.785 529 P CB 0.826 32.495 31.700 -0.051 0.000 0.923 530 G N 0.049 108.844 108.800 -0.008 0.000 3.222 530 G HA2 0.180 3.573 3.960 -0.944 0.000 0.263 530 G HA3 0.180 3.573 3.960 -0.944 0.000 0.263 530 G C 0.382 175.300 174.900 0.030 0.000 1.312 530 G CA -0.273 44.830 45.100 0.005 0.000 0.934 530 G HN 0.362 nan 8.290 nan 0.000 0.577 531 E N -0.249 119.968 120.200 0.028 0.000 2.072 531 E HA -0.083 3.700 4.350 -0.944 0.000 0.191 531 E C 1.421 178.044 176.600 0.039 0.000 0.985 531 E CA 1.082 57.499 56.400 0.029 0.000 0.801 531 E CB 0.147 29.858 29.700 0.018 0.000 0.750 531 E HN 0.435 nan 8.360 nan 0.000 0.452 532 N N -1.131 117.597 118.700 0.047 0.000 2.297 532 N HA 0.149 4.322 4.740 -0.944 0.000 0.208 532 N C 0.602 176.158 175.510 0.077 0.000 1.176 532 N CA 0.123 53.201 53.050 0.048 0.000 0.882 532 N CB 1.553 40.057 38.487 0.028 0.000 1.134 532 N HN 0.018 nan 8.380 nan 0.000 0.489 533 L N 0.000 121.290 121.223 0.112 0.000 2.949 533 L HA 0.000 3.774 4.340 -0.944 0.000 0.249 533 L CA 0.000 54.944 54.840 0.173 0.000 0.813 533 L CB 0.000 42.153 42.059 0.157 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502