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 2c6w_1_B DATA FIRST_RESID 267 DATA SEQUENCE NYPAYMDNYL KEVINQVEEE TGYNLLTTGM DVYTNVDQEA QKHLWDIYNT DATA SEQUENCE DEYVAYPDDE LQVASTIVDV SNGKVIAQLG ARHQSSNVSF GINQAVETNR DATA SEQUENCE DWGSTMKPIT DYAPALEYGV YDSTATIVHD EPYNYPGTNT PVYNWDRGYF DATA SEQUENCE GNITLQYALQ QSRNVPAVET LNKVGLNRAK TFLNGLGIDY PSIHYSNAIS DATA SEQUENCE SNTTESDKKY GASSEKMAAA YAAFANGGTY YKPMYIHKVV FSDGSEKEFS DATA SEQUENCE NVGTRAMKET TAYMMTDMMK TVLTYGTGRN AYLAWLPQAG KTGTSNYTDE DATA SEQUENCE EIENHIKTSQ FVAPDELFAG YTRKYSMAVW TGYSNRLTPL VGNGLTVAAK DATA SEQUENCE VYRSMMTYLS EGSNPEDWNI PEGLYRNGEF VFKN 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 267 N HA 0.000 nan 4.740 nan 0.000 0.220 267 N C 0.000 175.502 175.510 -0.014 0.000 1.280 267 N CA 0.000 52.983 53.050 -0.111 0.000 0.885 267 N CB 0.000 38.438 38.487 -0.081 0.000 1.341 268 Y N -1.148 119.099 120.300 -0.088 0.000 2.661 268 Y HA 0.703 5.253 4.550 0.000 0.000 0.339 268 Y C -3.091 172.702 175.900 -0.178 0.000 1.186 268 Y CA -1.804 56.230 58.100 -0.111 0.000 1.137 268 Y CB -0.049 38.382 38.460 -0.049 0.000 1.354 268 Y HN 0.542 nan 8.280 nan 0.000 0.469 269 P HA 0.426 nan 4.420 nan 0.000 0.278 269 P C 0.347 177.580 177.300 -0.112 0.000 1.238 269 P CA 0.175 63.112 63.100 -0.270 0.000 0.794 269 P CB 1.811 33.100 31.700 -0.686 0.000 0.955 270 A N 2.889 125.644 122.820 -0.109 0.000 1.933 270 A HA -0.217 4.103 4.320 0.000 0.000 0.218 270 A C 1.890 179.541 177.584 0.111 0.000 1.175 270 A CA 1.527 53.616 52.037 0.086 0.000 0.628 270 A CB -1.656 17.394 19.000 0.084 0.000 0.814 270 A HN 0.753 nan 8.150 nan 0.000 0.444 271 Y N -2.664 117.650 120.300 0.024 0.000 2.651 271 Y HA 0.120 4.670 4.550 0.000 0.000 0.296 271 Y C 1.464 177.442 175.900 0.129 0.000 1.150 271 Y CA 0.750 58.905 58.100 0.092 0.000 1.348 271 Y CB -0.322 38.024 38.460 -0.190 0.000 0.983 271 Y HN 0.173 nan 8.280 nan 0.000 0.555 272 M N 0.016 119.519 119.600 -0.161 0.000 2.313 272 M HA 0.091 4.571 4.480 0.000 0.000 0.273 272 M C 0.872 177.163 176.300 -0.016 0.000 1.049 272 M CA 0.192 55.449 55.300 -0.071 0.000 1.004 272 M CB -0.179 32.262 32.600 -0.265 0.000 1.461 272 M HN 0.313 nan 8.290 nan 0.000 0.514 273 D N 1.840 122.264 120.400 0.041 0.000 2.137 273 D HA -0.192 4.448 4.640 0.000 0.000 0.193 273 D C 1.314 177.660 176.300 0.077 0.000 0.993 273 D CA 2.069 56.096 54.000 0.045 0.000 0.846 273 D CB -0.128 40.778 40.800 0.176 0.000 0.990 273 D HN 0.431 nan 8.370 nan 0.000 0.448 274 N N -1.515 117.252 118.700 0.112 0.000 2.021 274 N HA -0.260 4.480 4.740 0.000 0.000 0.198 274 N C 1.969 177.475 175.510 -0.006 0.000 1.041 274 N CA 1.482 54.571 53.050 0.065 0.000 0.862 274 N CB -0.406 38.145 38.487 0.106 0.000 1.048 274 N HN 0.281 nan 8.380 nan 0.000 0.427 275 Y N 1.389 121.670 120.300 -0.032 0.000 2.128 275 Y HA -0.185 4.365 4.550 0.000 0.000 0.284 275 Y C 2.127 177.915 175.900 -0.187 0.000 1.154 275 Y CA 1.189 59.252 58.100 -0.061 0.000 1.149 275 Y CB -0.121 38.363 38.460 0.039 0.000 0.976 275 Y HN 0.065 nan 8.280 nan 0.000 0.505 276 L N 0.320 121.580 121.223 0.061 0.000 2.131 276 L HA -0.253 4.087 4.340 0.000 0.000 0.210 276 L C 2.539 179.145 176.870 -0.441 0.000 1.092 276 L CA 1.681 56.419 54.840 -0.170 0.000 0.759 276 L CB -0.465 41.424 42.059 -0.283 0.000 0.903 276 L HN 0.215 nan 8.230 nan 0.000 0.435 277 K N -0.006 120.118 120.400 -0.459 0.000 2.002 277 K HA -0.205 4.115 4.320 0.000 0.000 0.209 277 K C 1.991 178.323 176.600 -0.448 0.000 1.048 277 K CA 1.375 57.345 56.287 -0.529 0.000 0.930 277 K CB 0.075 32.405 32.500 -0.283 0.000 0.714 277 K HN 0.109 nan 8.250 nan 0.000 0.438 278 E N 0.632 120.533 120.200 -0.499 0.000 2.160 278 E HA -0.149 4.201 4.350 0.000 0.000 0.195 278 E C 2.100 178.346 176.600 -0.590 0.000 0.991 278 E CA 0.939 56.910 56.400 -0.714 0.000 0.810 278 E CB -0.364 28.480 29.700 -1.426 0.000 0.742 278 E HN 0.189 nan 8.360 nan 0.000 0.466 279 V N 1.439 121.100 119.914 -0.421 0.000 2.261 279 V HA -0.240 3.880 4.120 0.000 0.000 0.246 279 V C 2.426 178.376 176.094 -0.240 0.000 1.047 279 V CA 1.545 63.711 62.300 -0.223 0.000 1.015 279 V CB -0.481 31.288 31.823 -0.090 0.000 0.642 279 V HN 0.200 nan 8.190 nan 0.000 0.446 280 I N 0.575 120.962 120.570 -0.305 0.000 2.248 280 I HA -0.271 3.899 4.170 0.000 0.000 0.248 280 I C 2.378 178.375 176.117 -0.200 0.000 1.107 280 I CA 1.543 62.680 61.300 -0.272 0.000 1.373 280 I CB -0.507 37.268 38.000 -0.375 0.000 1.055 280 I HN 0.415 nan 8.210 nan 0.000 0.418 281 N N 0.292 118.861 118.700 -0.218 0.000 2.171 281 N HA -0.205 4.535 4.740 0.000 0.000 0.184 281 N C 1.862 177.311 175.510 -0.101 0.000 1.021 281 N CA 1.105 54.063 53.050 -0.153 0.000 0.854 281 N CB -0.267 38.116 38.487 -0.173 0.000 0.994 281 N HN 0.483 nan 8.380 nan 0.000 0.426 282 Q N 0.908 120.639 119.800 -0.116 0.000 2.084 282 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 282 Q C 2.022 178.004 176.000 -0.029 0.000 0.978 282 Q CA 1.135 56.910 55.803 -0.046 0.000 0.844 282 Q CB 0.205 28.922 28.738 -0.035 0.000 0.898 282 Q HN 0.109 nan 8.270 nan 0.000 0.426 283 V N 0.952 120.813 119.914 -0.088 0.000 2.295 283 V HA -0.281 3.840 4.120 0.000 0.000 0.246 283 V C 2.583 178.713 176.094 0.060 0.000 1.049 283 V CA 2.453 64.725 62.300 -0.046 0.000 1.024 283 V CB -1.538 30.227 31.823 -0.096 0.000 0.648 283 V HN 0.607 nan 8.190 nan 0.000 0.447 284 E N 0.122 120.333 120.200 0.019 0.000 2.058 284 E HA -0.327 4.023 4.350 0.000 0.000 0.194 284 E C 2.000 178.640 176.600 0.068 0.000 0.997 284 E CA 1.716 58.142 56.400 0.042 0.000 0.801 284 E CB -0.742 28.952 29.700 -0.010 0.000 0.746 284 E HN 0.799 nan 8.360 nan 0.000 0.450 285 E N -0.509 119.724 120.200 0.055 0.000 2.085 285 E HA -0.145 4.205 4.350 0.000 0.000 0.194 285 E C 2.505 179.177 176.600 0.120 0.000 0.994 285 E CA 1.616 58.057 56.400 0.069 0.000 0.801 285 E CB -0.056 29.679 29.700 0.058 0.000 0.743 285 E HN 0.737 nan 8.360 nan 0.000 0.453 286 E N 0.624 120.940 120.200 0.193 0.000 2.075 286 E HA -0.096 4.254 4.350 0.000 0.000 0.190 286 E C 1.983 178.727 176.600 0.240 0.000 0.969 286 E CA 1.400 57.949 56.400 0.249 0.000 0.815 286 E CB -0.882 29.108 29.700 0.482 0.000 0.776 286 E HN 0.393 nan 8.360 nan 0.000 0.457 287 T N -4.811 109.924 114.554 0.301 0.000 3.010 287 T HA 0.395 4.745 4.350 0.000 0.000 0.252 287 T C 2.025 176.993 174.700 0.448 0.000 1.047 287 T CA 1.562 63.896 62.100 0.389 0.000 1.140 287 T CB 0.451 69.547 68.868 0.379 0.000 0.885 287 T HN 1.491 nan 8.240 nan 0.000 0.464 288 G N 0.251 109.217 108.800 0.277 0.000 2.179 288 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 288 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 288 G C -0.217 174.641 174.900 -0.070 0.000 0.990 288 G CA -0.034 45.102 45.100 0.061 0.000 0.646 288 G HN 0.610 nan 8.290 nan 0.000 0.517 289 Y N 0.366 120.660 120.300 -0.010 0.000 2.376 289 Y HA 0.672 5.222 4.550 0.000 0.000 0.325 289 Y C 0.446 176.306 175.900 -0.066 0.000 1.199 289 Y CA -1.665 56.406 58.100 -0.049 0.000 1.206 289 Y CB 1.123 39.522 38.460 -0.101 0.000 1.229 289 Y HN 0.139 nan 8.280 nan 0.000 0.480 290 N N 1.696 120.436 118.700 0.066 0.000 2.444 290 N HA 0.206 4.946 4.740 0.000 0.000 0.262 290 N C 0.313 175.817 175.510 -0.010 0.000 0.974 290 N CA -0.614 52.439 53.050 0.004 0.000 0.933 290 N CB 0.835 39.315 38.487 -0.013 0.000 1.137 290 N HN 0.613 nan 8.380 nan 0.000 0.498 291 L N 2.867 124.061 121.223 -0.049 0.000 2.447 291 L HA 0.054 4.394 4.340 0.000 0.000 0.225 291 L C 0.767 177.612 176.870 -0.041 0.000 1.148 291 L CA 1.512 56.310 54.840 -0.071 0.000 0.808 291 L CB -0.548 41.446 42.059 -0.109 0.000 0.928 291 L HN 0.599 nan 8.230 nan 0.000 0.448 292 L N -0.209 121.002 121.223 -0.020 0.000 2.375 292 L HA 0.105 4.445 4.340 0.000 0.000 0.215 292 L C 1.031 177.908 176.870 0.012 0.000 1.108 292 L CA 0.906 55.754 54.840 0.013 0.000 0.830 292 L CB -0.330 41.752 42.059 0.039 0.000 0.959 292 L HN 0.586 nan 8.230 nan 0.000 0.457 293 T N -3.162 111.395 114.554 0.005 0.000 3.514 293 T HA 0.475 4.825 4.350 0.000 0.000 0.259 293 T C -0.156 174.553 174.700 0.014 0.000 1.466 293 T CA -0.425 61.680 62.100 0.008 0.000 1.562 293 T CB 0.504 69.375 68.868 0.005 0.000 0.924 293 T HN -0.030 nan 8.240 nan 0.000 0.678 294 T N 0.313 114.870 114.554 0.005 0.000 3.253 294 T HA 0.459 4.809 4.350 0.000 0.000 0.398 294 T C -0.142 174.535 174.700 -0.038 0.000 1.770 294 T CA -0.721 61.381 62.100 0.003 0.000 1.100 294 T CB 0.886 69.778 68.868 0.040 0.000 1.663 294 T HN 0.706 nan 8.240 nan 0.000 0.482 295 G N 2.110 110.883 108.800 -0.046 0.000 2.356 295 G HA2 0.758 4.718 3.960 0.000 0.000 0.298 295 G HA3 0.758 4.718 3.960 0.000 0.000 0.298 295 G C -0.373 174.460 174.900 -0.112 0.000 1.145 295 G CA -0.539 44.524 45.100 -0.061 0.000 0.850 295 G HN 1.005 nan 8.290 nan 0.000 0.487 296 M N 0.388 119.918 119.600 -0.116 0.000 2.958 296 M HA 0.331 4.811 4.480 0.000 0.000 0.265 296 M C -2.432 173.783 176.300 -0.142 0.000 0.976 296 M CA -1.030 54.182 55.300 -0.146 0.000 0.792 296 M CB 1.586 34.025 32.600 -0.268 0.000 1.668 296 M HN 0.233 nan 8.290 nan 0.000 0.559 297 D N 1.911 122.223 120.400 -0.147 0.000 2.192 297 D HA 0.712 5.352 4.640 0.000 0.000 0.246 297 D C -1.003 175.078 176.300 -0.364 0.000 1.042 297 D CA -0.221 53.624 54.000 -0.259 0.000 0.847 297 D CB 2.604 43.246 40.800 -0.263 0.000 1.186 297 D HN 0.498 nan 8.370 nan 0.000 0.461 298 V N 2.564 122.210 119.914 -0.447 0.000 2.540 298 V HA 0.340 4.460 4.120 0.000 0.000 0.302 298 V C -0.980 174.819 176.094 -0.492 0.000 1.035 298 V CA -0.886 61.187 62.300 -0.377 0.000 0.873 298 V CB 1.179 32.872 31.823 -0.217 0.000 0.992 298 V HN 0.368 nan 8.190 nan 0.000 0.428 299 Y N 2.538 122.801 120.300 -0.061 0.000 2.369 299 Y HA 0.545 5.096 4.550 0.000 0.000 0.337 299 Y C 1.045 176.967 175.900 0.036 0.000 0.961 299 Y CA -0.619 57.463 58.100 -0.030 0.000 1.186 299 Y CB 1.649 40.049 38.460 -0.099 0.000 1.139 299 Y HN 0.804 nan 8.280 nan 0.000 0.494 300 T N -1.986 112.655 114.554 0.145 0.000 2.867 300 T HA 0.264 4.614 4.350 0.000 0.000 0.286 300 T C 0.624 175.422 174.700 0.163 0.000 1.022 300 T CA -0.674 61.514 62.100 0.146 0.000 0.933 300 T CB 0.832 69.745 68.868 0.074 0.000 1.280 300 T HN 0.530 nan 8.240 nan 0.000 0.566 301 N N -0.502 118.295 118.700 0.162 0.000 2.184 301 N HA 0.198 4.938 4.740 0.000 0.000 0.206 301 N C 0.098 175.635 175.510 0.045 0.000 1.151 301 N CA -0.069 53.051 53.050 0.116 0.000 0.878 301 N CB 0.167 38.731 38.487 0.128 0.000 1.014 301 N HN 0.462 nan 8.380 nan 0.000 0.512 302 V N 1.359 121.182 119.914 -0.152 0.000 3.032 302 V HA -0.014 4.106 4.120 0.000 0.000 0.307 302 V C 0.649 176.684 176.094 -0.098 0.000 1.097 302 V CA -0.029 62.101 62.300 -0.282 0.000 1.191 302 V CB 0.756 32.157 31.823 -0.702 0.000 0.964 302 V HN 0.092 nan 8.190 nan 0.000 0.494 303 D N 1.950 122.322 120.400 -0.046 0.000 2.462 303 D HA 0.199 4.839 4.640 0.000 0.000 0.249 303 D C 0.824 177.130 176.300 0.009 0.000 1.117 303 D CA -0.379 53.616 54.000 -0.007 0.000 0.900 303 D CB 1.367 42.164 40.800 -0.005 0.000 1.039 303 D HN 0.674 nan 8.370 nan 0.000 0.516 304 Q N 2.313 122.121 119.800 0.014 0.000 2.084 304 Q HA -0.277 4.063 4.340 0.000 0.000 0.215 304 Q C 1.140 177.119 176.000 -0.035 0.000 1.020 304 Q CA 2.010 57.834 55.803 0.034 0.000 0.887 304 Q CB 0.307 29.078 28.738 0.055 0.000 0.975 304 Q HN 0.468 nan 8.270 nan 0.000 0.413 305 E N -0.257 119.942 120.200 -0.002 0.000 2.085 305 E HA -0.211 4.139 4.350 0.000 0.000 0.194 305 E C 1.914 178.518 176.600 0.006 0.000 0.994 305 E CA 1.109 57.509 56.400 0.000 0.000 0.801 305 E CB -0.448 29.311 29.700 0.099 0.000 0.743 305 E HN 0.532 nan 8.360 nan 0.000 0.453 306 A N 1.699 124.577 122.820 0.097 0.000 1.908 306 A HA -0.246 4.074 4.320 0.000 0.000 0.218 306 A C 2.188 179.790 177.584 0.030 0.000 1.181 306 A CA 1.492 53.616 52.037 0.144 0.000 0.627 306 A CB -0.389 18.684 19.000 0.122 0.000 0.818 306 A HN 0.125 nan 8.150 nan 0.000 0.445 307 Q N -0.222 119.577 119.800 -0.002 0.000 2.020 307 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 307 Q C 2.066 177.978 176.000 -0.148 0.000 0.982 307 Q CA 1.858 57.657 55.803 -0.007 0.000 0.838 307 Q CB -0.357 28.441 28.738 0.100 0.000 0.899 307 Q HN 0.735 nan 8.270 nan 0.000 0.423 308 K N -0.648 119.527 120.400 -0.375 0.000 2.147 308 K HA -0.179 4.141 4.320 0.000 0.000 0.205 308 K C 2.031 178.513 176.600 -0.197 0.000 1.049 308 K CA 1.072 57.099 56.287 -0.433 0.000 0.936 308 K CB -0.204 31.983 32.500 -0.521 0.000 0.722 308 K HN 0.240 nan 8.250 nan 0.000 0.446 309 H N 0.569 119.447 119.070 -0.320 0.000 2.293 309 H HA -0.107 4.449 4.556 0.000 0.000 0.300 309 H C 1.879 176.991 175.328 -0.360 0.000 1.082 309 H CA 1.516 57.299 56.048 -0.441 0.000 1.308 309 H CB -0.081 29.196 29.762 -0.809 0.000 1.375 309 H HN 0.000 nan 8.280 nan 0.000 0.495 310 L N -0.480 120.661 121.223 -0.135 0.000 2.042 310 L HA -0.156 4.184 4.340 0.000 0.000 0.210 310 L C 2.086 178.756 176.870 -0.333 0.000 1.076 310 L CA 1.844 56.574 54.840 -0.183 0.000 0.749 310 L CB -0.958 41.033 42.059 -0.113 0.000 0.893 310 L HN 0.496 nan 8.230 nan 0.000 0.432 311 W N 0.571 121.645 121.300 -0.378 0.000 2.358 311 W HA -0.217 4.443 4.660 0.000 0.000 0.303 311 W C 2.225 178.579 176.519 -0.275 0.000 1.208 311 W CA 1.851 59.005 57.345 -0.318 0.000 1.274 311 W CB -0.051 29.288 29.460 -0.202 0.000 1.138 311 W HN 0.209 nan 8.180 nan 0.000 0.515 312 D N 0.095 120.453 120.400 -0.069 0.000 2.117 312 D HA -0.188 4.452 4.640 0.000 0.000 0.198 312 D C 2.245 178.273 176.300 -0.452 0.000 0.982 312 D CA 1.771 55.639 54.000 -0.220 0.000 0.828 312 D CB -0.549 40.051 40.800 -0.334 0.000 0.967 312 D HN 0.251 nan 8.370 nan 0.000 0.464 313 I N 0.543 120.775 120.570 -0.563 0.000 2.127 313 I HA -0.333 3.837 4.170 0.000 0.000 0.241 313 I C 2.321 178.464 176.117 0.045 0.000 1.075 313 I CA 1.165 62.268 61.300 -0.328 0.000 1.334 313 I CB -0.292 37.619 38.000 -0.147 0.000 1.040 313 I HN 0.005 nan 8.210 nan 0.000 0.405 314 Y N 1.311 121.444 120.300 -0.278 0.000 2.089 314 Y HA -0.199 4.351 4.550 0.000 0.000 0.282 314 Y C 2.560 178.004 175.900 -0.760 0.000 1.139 314 Y CA 1.122 58.983 58.100 -0.399 0.000 1.123 314 Y CB -1.115 37.097 38.460 -0.413 0.000 0.980 314 Y HN 0.264 nan 8.280 nan 0.000 0.493 315 N N -0.391 117.962 118.700 -0.578 0.000 2.396 315 N HA -0.064 4.676 4.740 0.000 0.000 0.180 315 N C 1.235 176.627 175.510 -0.196 0.000 1.028 315 N CA 1.171 53.873 53.050 -0.580 0.000 0.893 315 N CB -0.403 37.401 38.487 -1.138 0.000 0.967 315 N HN 0.457 nan 8.380 nan 0.000 0.440 316 T N -2.054 112.404 114.554 -0.160 0.000 2.973 316 T HA 0.428 4.778 4.350 0.000 0.000 0.308 316 T C 0.709 175.466 174.700 0.095 0.000 1.177 316 T CA 0.505 62.624 62.100 0.032 0.000 0.938 316 T CB 0.452 69.382 68.868 0.102 0.000 1.791 316 T HN 0.138 nan 8.240 nan 0.000 0.581 317 D N -2.148 118.346 120.400 0.157 0.000 2.567 317 D HA 0.508 5.148 4.640 0.000 0.000 0.268 317 D C 1.328 177.724 176.300 0.160 0.000 1.448 317 D CA 0.742 54.848 54.000 0.177 0.000 0.811 317 D CB -0.758 40.121 40.800 0.131 0.000 1.192 317 D HN 0.760 nan 8.370 nan 0.000 0.488 318 E N -0.687 119.635 120.200 0.205 0.000 2.250 318 E HA 0.158 4.508 4.350 0.000 0.000 0.192 318 E C 1.511 178.138 176.600 0.046 0.000 0.986 318 E CA 0.614 57.082 56.400 0.113 0.000 0.849 318 E CB -0.564 29.194 29.700 0.097 0.000 0.797 318 E HN 0.721 nan 8.360 nan 0.000 0.482 319 Y N -1.087 119.226 120.300 0.022 0.000 2.522 319 Y HA 0.420 4.970 4.550 0.000 0.000 0.277 319 Y C 0.918 176.806 175.900 -0.019 0.000 1.104 319 Y CA 0.555 58.658 58.100 0.005 0.000 1.260 319 Y CB 1.327 39.784 38.460 -0.004 0.000 1.151 319 Y HN 0.251 nan 8.280 nan 0.000 0.539 320 V N -0.913 119.084 119.914 0.139 0.000 3.077 320 V HA 0.809 4.929 4.120 0.000 0.000 0.299 320 V C -1.435 174.576 176.094 -0.139 0.000 1.276 320 V CA -1.184 61.062 62.300 -0.091 0.000 0.993 320 V CB 1.705 33.347 31.823 -0.301 0.000 1.076 320 V HN 0.011 nan 8.190 nan 0.000 0.434 321 A N 5.271 127.983 122.820 -0.180 0.000 2.922 321 A HA 0.597 4.917 4.320 0.000 0.000 0.298 321 A C -0.582 176.911 177.584 -0.151 0.000 1.588 321 A CA -0.199 51.784 52.037 -0.091 0.000 1.288 321 A CB -0.901 18.067 19.000 -0.052 0.000 1.130 321 A HN 0.905 nan 8.150 nan 0.000 0.557 322 Y N 2.755 123.019 120.300 -0.060 0.000 2.544 322 Y HA 0.168 4.718 4.550 0.000 0.000 0.330 322 Y C -0.710 175.166 175.900 -0.040 0.000 1.136 322 Y CA -1.341 56.707 58.100 -0.086 0.000 1.417 322 Y CB 0.302 38.682 38.460 -0.134 0.000 1.229 322 Y HN 0.578 nan 8.280 nan 0.000 0.532 323 P HA -0.125 nan 4.420 nan 0.000 0.229 323 P C -0.587 176.776 177.300 0.105 0.000 1.150 323 P CA 1.380 64.525 63.100 0.076 0.000 0.765 323 P CB 0.273 32.014 31.700 0.068 0.000 0.783 324 D N -2.654 117.824 120.400 0.131 0.000 2.827 324 D HA 0.027 4.667 4.640 0.000 0.000 0.336 324 D C -0.734 175.630 176.300 0.107 0.000 1.374 324 D CA -0.494 53.579 54.000 0.122 0.000 0.794 324 D CB -0.608 40.274 40.800 0.136 0.000 1.364 324 D HN -0.395 nan 8.370 nan 0.000 0.464 325 D N -1.018 119.448 120.400 0.111 0.000 2.349 325 D HA 0.110 4.750 4.640 0.000 0.000 0.214 325 D C 0.983 177.337 176.300 0.089 0.000 1.063 325 D CA 0.313 54.398 54.000 0.142 0.000 0.847 325 D CB 0.529 41.452 40.800 0.205 0.000 0.933 325 D HN 0.284 nan 8.370 nan 0.000 0.513 326 E N 0.355 120.614 120.200 0.098 0.000 2.075 326 E HA 0.024 4.374 4.350 0.000 0.000 0.190 326 E C 1.245 177.812 176.600 -0.054 0.000 0.969 326 E CA -0.172 56.297 56.400 0.115 0.000 0.815 326 E CB -0.294 29.570 29.700 0.272 0.000 0.776 326 E HN 0.263 nan 8.360 nan 0.000 0.457 327 L N 3.357 124.445 121.223 -0.224 0.000 2.776 327 L HA -0.143 4.197 4.340 0.000 0.000 0.283 327 L C 0.051 176.630 176.870 -0.485 0.000 1.194 327 L CA 0.333 54.715 54.840 -0.764 0.000 0.947 327 L CB 0.321 42.064 42.059 -0.527 0.000 1.255 327 L HN 0.016 nan 8.230 nan 0.000 0.481 328 Q N 4.019 123.504 119.800 -0.525 0.000 2.212 328 Q HA 0.631 4.971 4.340 0.000 0.000 0.238 328 Q C -0.744 174.950 176.000 -0.510 0.000 0.955 328 Q CA -0.549 55.047 55.803 -0.345 0.000 0.906 328 Q CB 2.291 30.983 28.738 -0.076 0.000 1.215 328 Q HN 0.581 nan 8.270 nan 0.000 0.478 329 V N -0.563 119.136 119.914 -0.358 0.000 3.012 329 V HA 0.875 4.995 4.120 0.000 0.000 0.307 329 V C -1.235 174.823 176.094 -0.061 0.000 1.166 329 V CA -0.848 61.185 62.300 -0.445 0.000 0.974 329 V CB 2.141 33.449 31.823 -0.859 0.000 1.040 329 V HN 0.869 nan 8.190 nan 0.000 0.428 330 A N 2.487 125.417 122.820 0.184 0.000 2.589 330 A HA 1.044 5.364 4.320 0.000 0.000 0.296 330 A C -0.608 177.225 177.584 0.414 0.000 1.062 330 A CA 0.096 52.383 52.037 0.417 0.000 0.686 330 A CB 2.158 21.465 19.000 0.512 0.000 1.282 330 A HN 1.955 nan 8.150 nan 0.000 0.404 331 S N -0.237 115.717 115.700 0.424 0.000 2.627 331 S HA 0.840 5.310 4.470 0.000 0.000 0.268 331 S C -0.949 173.844 174.600 0.322 0.000 1.130 331 S CA -0.284 58.154 58.200 0.396 0.000 0.819 331 S CB 1.439 64.877 63.200 0.397 0.000 1.100 331 S HN 1.356 nan 8.310 nan 0.000 0.465 332 T N 1.290 116.017 114.554 0.288 0.000 2.916 332 T HA 0.666 5.016 4.350 0.000 0.000 0.298 332 T C -1.385 173.442 174.700 0.211 0.000 1.031 332 T CA -0.353 61.878 62.100 0.219 0.000 0.993 332 T CB 1.026 69.993 68.868 0.166 0.000 1.045 332 T HN 0.584 nan 8.240 nan 0.000 0.454 333 I N 2.721 123.399 120.570 0.179 0.000 2.406 333 I HA 0.566 4.736 4.170 0.000 0.000 0.290 333 I C -0.399 175.801 176.117 0.138 0.000 0.999 333 I CA -0.620 60.784 61.300 0.172 0.000 1.124 333 I CB 1.808 39.876 38.000 0.113 0.000 1.289 333 I HN 0.331 nan 8.210 nan 0.000 0.441 334 V N 4.170 124.192 119.914 0.179 0.000 2.769 334 V HA 0.364 4.484 4.120 0.000 0.000 0.312 334 V C -0.585 175.665 176.094 0.259 0.000 1.061 334 V CA -0.783 61.604 62.300 0.145 0.000 0.931 334 V CB 2.257 34.131 31.823 0.085 0.000 1.010 334 V HN 0.654 nan 8.190 nan 0.000 0.433 335 D N 2.628 123.151 120.400 0.205 0.000 2.374 335 D HA 0.143 4.783 4.640 0.000 0.000 0.240 335 D C 1.049 177.396 176.300 0.078 0.000 1.229 335 D CA 0.044 54.181 54.000 0.229 0.000 0.895 335 D CB 1.349 42.231 40.800 0.137 0.000 1.046 335 D HN 0.227 nan 8.370 nan 0.000 0.498 336 V N 3.318 123.295 119.914 0.104 0.000 2.527 336 V HA -0.302 3.819 4.120 0.000 0.000 0.255 336 V C 2.296 178.455 176.094 0.108 0.000 1.081 336 V CA 2.276 64.641 62.300 0.110 0.000 1.092 336 V CB -0.798 31.103 31.823 0.129 0.000 0.673 336 V HN 0.701 nan 8.190 nan 0.000 0.470 337 S N 0.318 116.016 115.700 -0.003 0.000 2.562 337 S HA -0.039 4.431 4.470 0.000 0.000 0.221 337 S C 1.011 175.348 174.600 -0.439 0.000 0.975 337 S CA 0.771 58.948 58.200 -0.038 0.000 0.918 337 S CB -0.470 62.689 63.200 -0.069 0.000 0.772 337 S HN 0.949 nan 8.310 nan 0.000 0.531 338 N N -1.631 116.662 118.700 -0.678 0.000 2.002 338 N HA 0.212 4.952 4.740 0.000 0.000 0.222 338 N C 0.835 175.894 175.510 -0.752 0.000 1.396 338 N CA -0.125 52.217 53.050 -1.181 0.000 0.725 338 N CB -0.036 38.103 38.487 -0.579 0.000 1.183 338 N HN 0.397 nan 8.380 nan 0.000 0.540 339 G N 1.630 110.204 108.800 -0.378 0.000 2.168 339 G HA2 -0.337 3.623 3.960 0.000 0.000 0.257 339 G HA3 -0.337 3.623 3.960 0.000 0.000 0.257 339 G C -0.288 174.504 174.900 -0.179 0.000 0.997 339 G CA 0.366 45.361 45.100 -0.175 0.000 0.708 339 G HN 0.387 nan 8.290 nan 0.000 0.520 340 K N 0.242 120.549 120.400 -0.156 0.000 2.297 340 K HA 0.437 4.757 4.320 0.000 0.000 0.286 340 K C 0.447 177.002 176.600 -0.074 0.000 1.053 340 K CA -0.510 55.710 56.287 -0.111 0.000 0.940 340 K CB 1.735 34.195 32.500 -0.068 0.000 1.019 340 K HN 0.044 nan 8.250 nan 0.000 0.475 341 V N 5.840 125.670 119.914 -0.139 0.000 2.408 341 V HA 0.097 4.217 4.120 0.000 0.000 0.267 341 V C 1.081 177.282 176.094 0.178 0.000 1.047 341 V CA -0.221 62.030 62.300 -0.082 0.000 0.937 341 V CB 0.518 32.081 31.823 -0.433 0.000 0.999 341 V HN 0.745 nan 8.190 nan 0.000 0.472 342 I N 1.931 122.594 120.570 0.155 0.000 3.941 342 I HA 0.796 4.966 4.170 0.000 0.000 0.335 342 I C 0.434 176.656 176.117 0.176 0.000 1.402 342 I CA 0.017 61.400 61.300 0.138 0.000 1.112 342 I CB 0.344 38.340 38.000 -0.007 0.000 1.043 342 I HN 0.581 nan 8.210 nan 0.000 0.395 343 A N 1.213 124.214 122.820 0.301 0.000 2.594 343 A HA 0.616 4.936 4.320 0.000 0.000 0.301 343 A C -1.284 176.484 177.584 0.305 0.000 1.022 343 A CA -0.437 51.779 52.037 0.297 0.000 0.738 343 A CB 1.012 20.107 19.000 0.158 0.000 1.263 343 A HN 0.367 nan 8.150 nan 0.000 0.409 344 Q N 0.410 120.405 119.800 0.325 0.000 2.364 344 Q HA 0.580 4.920 4.340 0.000 0.000 0.257 344 Q C -2.524 173.606 176.000 0.217 0.000 0.956 344 Q CA -0.626 55.325 55.803 0.248 0.000 0.924 344 Q CB 1.922 30.771 28.738 0.186 0.000 1.413 344 Q HN 1.083 nan 8.270 nan 0.000 0.418 345 L N 3.286 124.631 121.223 0.204 0.000 2.504 345 L HA 0.553 4.893 4.340 0.000 0.000 0.265 345 L C 0.506 177.572 176.870 0.327 0.000 0.975 345 L CA 0.294 55.231 54.840 0.162 0.000 0.864 345 L CB 1.615 43.563 42.059 -0.186 0.000 1.212 345 L HN 0.791 nan 8.230 nan 0.000 0.416 346 G N 2.730 111.687 108.800 0.263 0.000 2.534 346 G HA2 0.410 4.370 3.960 0.000 0.000 0.217 346 G HA3 0.410 4.370 3.960 0.000 0.000 0.217 346 G C 0.408 175.490 174.900 0.303 0.000 1.128 346 G CA 0.800 46.061 45.100 0.269 0.000 0.784 346 G HN 0.833 nan 8.290 nan 0.000 0.542 347 A N -0.526 122.489 122.820 0.326 0.000 2.581 347 A HA 0.830 5.150 4.320 0.000 0.000 0.290 347 A C -0.909 176.841 177.584 0.277 0.000 1.119 347 A CA -0.910 51.282 52.037 0.257 0.000 0.670 347 A CB 1.134 20.239 19.000 0.175 0.000 1.280 347 A HN 0.525 nan 8.150 nan 0.000 0.425 348 R N -0.303 120.251 120.500 0.091 0.000 2.621 348 R HA 0.693 5.033 4.340 0.000 0.000 0.284 348 R C -0.457 175.797 176.300 -0.078 0.000 0.998 348 R CA -0.255 55.809 56.100 -0.061 0.000 0.895 348 R CB 0.684 30.807 30.300 -0.295 0.000 1.195 348 R HN 0.996 nan 8.270 nan 0.000 0.450 349 H N -0.207 118.767 119.070 -0.159 0.000 2.921 349 H HA -0.215 4.341 4.556 0.000 0.000 0.281 349 H C -0.657 174.652 175.328 -0.032 0.000 1.165 349 H CA 1.020 57.000 56.048 -0.114 0.000 1.151 349 H CB -0.365 29.310 29.762 -0.146 0.000 1.311 349 H HN 0.709 nan 8.280 nan 0.000 0.361 350 Q N 1.418 121.288 119.800 0.117 0.000 2.563 350 Q HA 0.389 4.729 4.340 0.000 0.000 0.232 350 Q C -0.817 175.247 176.000 0.107 0.000 1.106 350 Q CA -0.274 55.589 55.803 0.101 0.000 0.913 350 Q CB 1.085 29.883 28.738 0.099 0.000 1.175 350 Q HN 0.217 nan 8.270 nan 0.000 0.540 351 S N 1.425 117.178 115.700 0.090 0.000 2.565 351 S HA 0.666 5.136 4.470 0.000 0.000 0.290 351 S C -0.666 173.970 174.600 0.060 0.000 1.150 351 S CA 0.118 58.369 58.200 0.086 0.000 1.058 351 S CB 1.051 64.298 63.200 0.079 0.000 1.032 351 S HN 0.769 nan 8.310 nan 0.000 0.510 352 S N 2.762 118.493 115.700 0.053 0.000 4.557 352 S HA -0.005 4.465 4.470 0.000 0.000 0.049 352 S C -0.786 173.831 174.600 0.029 0.000 0.861 352 S CA -0.765 57.456 58.200 0.035 0.000 0.874 352 S CB -1.773 61.450 63.200 0.037 0.000 0.553 352 S HN 0.723 nan 8.310 nan 0.000 0.787 353 N N 1.690 120.403 118.700 0.022 0.000 2.111 353 N HA -0.055 4.685 4.740 0.000 0.000 0.281 353 N C 0.241 175.743 175.510 -0.013 0.000 1.384 353 N CA 1.095 54.148 53.050 0.005 0.000 0.994 353 N CB 0.722 39.191 38.487 -0.029 0.000 1.411 353 N HN 0.756 nan 8.380 nan 0.000 0.485 354 V N 2.803 122.717 119.914 0.001 0.000 2.804 354 V HA 0.020 4.140 4.120 0.000 0.000 0.360 354 V C 0.253 176.332 176.094 -0.026 0.000 1.282 354 V CA -0.337 61.958 62.300 -0.009 0.000 1.274 354 V CB -0.389 31.444 31.823 0.016 0.000 1.415 354 V HN 0.676 nan 8.190 nan 0.000 0.610 355 S N 1.463 117.118 115.700 -0.075 0.000 4.620 355 S HA -0.179 4.291 4.470 0.000 0.000 0.552 355 S C 0.211 174.676 174.600 -0.225 0.000 0.994 355 S CA 1.199 59.265 58.200 -0.223 0.000 0.991 355 S CB -1.498 61.442 63.200 -0.434 0.000 1.522 355 S HN 1.351 nan 8.310 nan 0.000 0.402 356 F N -0.317 119.646 119.950 0.022 0.000 3.028 356 F HA -0.169 4.358 4.527 0.000 0.000 0.306 356 F C 1.212 177.002 175.800 -0.016 0.000 0.896 356 F CA -0.263 57.715 58.000 -0.036 0.000 1.184 356 F CB -2.072 36.895 39.000 -0.054 0.000 1.213 356 F HN 1.023 nan 8.300 nan 0.000 0.629 357 G N 0.343 109.241 108.800 0.162 0.000 2.494 357 G HA2 0.530 4.490 3.960 0.000 0.000 0.270 357 G HA3 0.530 4.490 3.960 0.000 0.000 0.270 357 G C 0.148 175.090 174.900 0.071 0.000 1.423 357 G CA -0.768 44.390 45.100 0.097 0.000 1.055 357 G HN 0.142 nan 8.290 nan 0.000 0.536 358 I N 1.498 122.098 120.570 0.050 0.000 2.662 358 I HA -0.043 4.127 4.170 0.000 0.000 0.285 358 I C 0.152 176.290 176.117 0.036 0.000 1.161 358 I CA -0.109 61.209 61.300 0.030 0.000 1.415 358 I CB 0.116 38.128 38.000 0.021 0.000 1.385 358 I HN 0.330 nan 8.210 nan 0.000 0.552 359 N N 5.955 124.665 118.700 0.017 0.000 2.500 359 N HA 0.051 4.791 4.740 0.000 0.000 0.236 359 N C 0.659 176.182 175.510 0.021 0.000 1.022 359 N CA -0.232 52.833 53.050 0.026 0.000 0.935 359 N CB 0.792 39.272 38.487 -0.012 0.000 1.147 359 N HN 0.356 nan 8.380 nan 0.000 0.512 360 Q N 3.241 123.064 119.800 0.040 0.000 2.508 360 Q HA 0.105 4.445 4.340 0.000 0.000 0.214 360 Q C 1.173 177.195 176.000 0.035 0.000 0.979 360 Q CA 1.209 57.007 55.803 -0.007 0.000 0.911 360 Q CB -0.099 28.636 28.738 -0.005 0.000 0.969 360 Q HN 0.714 nan 8.270 nan 0.000 0.504 361 A N -0.864 122.017 122.820 0.102 0.000 2.123 361 A HA 0.051 4.371 4.320 0.000 0.000 0.214 361 A C 1.572 179.225 177.584 0.115 0.000 1.152 361 A CA 1.026 53.157 52.037 0.158 0.000 0.728 361 A CB 0.014 19.123 19.000 0.181 0.000 0.814 361 A HN 0.332 nan 8.150 nan 0.000 0.464 362 V N -3.758 116.187 119.914 0.053 0.000 3.528 362 V HA 0.228 4.348 4.120 0.000 0.000 0.294 362 V C -0.133 175.964 176.094 0.005 0.000 1.404 362 V CA -0.404 61.913 62.300 0.028 0.000 1.065 362 V CB -0.248 31.570 31.823 -0.009 0.000 0.904 362 V HN 0.174 nan 8.190 nan 0.000 0.435 363 E N 2.556 122.754 120.200 -0.004 0.000 2.338 363 E HA 0.283 4.633 4.350 0.000 0.000 0.272 363 E C 1.079 177.676 176.600 -0.004 0.000 1.029 363 E CA 0.719 57.102 56.400 -0.028 0.000 0.872 363 E CB 1.699 31.355 29.700 -0.073 0.000 1.015 363 E HN 0.600 nan 8.360 nan 0.000 0.417 364 T N -1.345 113.212 114.554 0.005 0.000 3.105 364 T HA -0.038 4.312 4.350 0.000 0.000 0.253 364 T C 0.814 175.547 174.700 0.055 0.000 1.047 364 T CA -0.390 61.739 62.100 0.049 0.000 0.944 364 T CB -0.134 68.758 68.868 0.041 0.000 1.016 364 T HN 0.326 nan 8.240 nan 0.000 0.544 365 N N 1.485 120.182 118.700 -0.004 0.000 2.571 365 N HA -0.050 4.690 4.740 0.000 0.000 0.189 365 N C 0.289 175.780 175.510 -0.032 0.000 1.154 365 N CA 0.037 53.080 53.050 -0.011 0.000 0.907 365 N CB -0.069 38.396 38.487 -0.037 0.000 0.977 365 N HN 0.275 nan 8.380 nan 0.000 0.449 366 R N 0.575 121.042 120.500 -0.056 0.000 2.711 366 R HA 0.215 4.555 4.340 0.000 0.000 0.284 366 R C -1.040 175.303 176.300 0.071 0.000 0.968 366 R CA -0.666 55.375 56.100 -0.098 0.000 0.924 366 R CB 1.205 31.221 30.300 -0.474 0.000 1.162 366 R HN 0.085 nan 8.270 nan 0.000 0.465 367 D N 1.077 121.514 120.400 0.062 0.000 2.317 367 D HA 0.025 4.665 4.640 0.000 0.000 0.252 367 D C 0.116 176.489 176.300 0.123 0.000 1.174 367 D CA -0.103 53.979 54.000 0.136 0.000 0.866 367 D CB 0.555 41.401 40.800 0.077 0.000 1.127 367 D HN 0.409 nan 8.370 nan 0.000 0.467 368 W N 3.413 124.765 121.300 0.086 0.000 3.256 368 W HA 0.206 4.866 4.660 0.000 0.000 0.269 368 W C 1.817 178.382 176.519 0.076 0.000 1.310 368 W CA 0.332 57.734 57.345 0.095 0.000 1.673 368 W CB -0.263 29.242 29.460 0.075 0.000 1.115 368 W HN 0.689 nan 8.180 nan 0.000 0.686 369 G N 0.996 109.929 108.800 0.221 0.000 2.660 369 G HA2 -0.464 3.496 3.960 0.000 0.000 0.338 369 G HA3 -0.464 3.496 3.960 0.000 0.000 0.338 369 G C 1.431 176.427 174.900 0.159 0.000 1.336 369 G CA 1.416 46.606 45.100 0.151 0.000 0.990 369 G HN 0.151 nan 8.290 nan 0.000 0.537 370 S N 0.355 116.124 115.700 0.116 0.000 2.413 370 S HA -0.250 4.220 4.470 0.000 0.000 0.237 370 S C 2.518 177.193 174.600 0.124 0.000 1.044 370 S CA 3.019 61.279 58.200 0.100 0.000 1.024 370 S CB -0.915 62.323 63.200 0.064 0.000 0.829 370 S HN 1.615 nan 8.310 nan 0.000 0.475 371 T N -1.008 113.644 114.554 0.163 0.000 3.077 371 T HA 0.047 4.397 4.350 0.000 0.000 0.269 371 T C 1.403 176.262 174.700 0.265 0.000 1.146 371 T CA 0.792 63.013 62.100 0.201 0.000 1.091 371 T CB -0.331 68.659 68.868 0.203 0.000 0.892 371 T HN 0.131 nan 8.240 nan 0.000 0.533 372 M N 0.915 120.644 119.600 0.215 0.000 2.419 372 M HA 0.264 4.744 4.480 0.000 0.000 0.264 372 M C 2.004 178.377 176.300 0.123 0.000 1.082 372 M CA 0.753 56.167 55.300 0.189 0.000 1.119 372 M CB -0.367 32.342 32.600 0.182 0.000 1.398 372 M HN 0.189 nan 8.290 nan 0.000 0.453 373 K N -0.136 120.303 120.400 0.066 0.000 2.020 373 K HA -0.166 4.154 4.320 0.000 0.000 0.212 373 K C -0.730 175.797 176.600 -0.121 0.000 1.050 373 K CA 1.754 57.980 56.287 -0.101 0.000 0.929 373 K CB -1.639 30.784 32.500 -0.128 0.000 0.714 373 K HN 0.251 nan 8.250 nan 0.000 0.443 374 P HA -0.164 nan 4.420 nan 0.000 0.218 374 P C 1.287 178.682 177.300 0.157 0.000 1.148 374 P CA 1.253 64.413 63.100 0.100 0.000 0.822 374 P CB -0.107 31.628 31.700 0.058 0.000 0.784 375 I N -6.556 114.129 120.570 0.191 0.000 3.968 375 I HA 0.170 4.340 4.170 0.000 0.000 0.328 375 I C 0.845 177.054 176.117 0.152 0.000 1.290 375 I CA 0.589 62.033 61.300 0.240 0.000 1.163 375 I CB -0.348 37.765 38.000 0.187 0.000 1.024 375 I HN -0.236 nan 8.210 nan 0.000 0.413 376 T N 0.136 114.716 114.554 0.043 0.000 3.018 376 T HA 0.164 4.514 4.350 0.000 0.000 0.246 376 T C 1.041 175.678 174.700 -0.104 0.000 1.026 376 T CA 0.525 62.633 62.100 0.014 0.000 1.081 376 T CB 0.236 69.139 68.868 0.058 0.000 0.970 376 T HN 0.376 nan 8.240 nan 0.000 0.475 377 D N -0.132 120.147 120.400 -0.202 0.000 3.084 377 D HA 0.140 4.780 4.640 0.000 0.000 0.294 377 D C 1.755 177.941 176.300 -0.190 0.000 1.165 377 D CA 0.301 54.148 54.000 -0.254 0.000 1.008 377 D CB -0.358 40.197 40.800 -0.408 0.000 1.266 377 D HN 0.351 nan 8.370 nan 0.000 0.449 378 Y N 2.133 122.376 120.300 -0.094 0.000 2.163 378 Y HA -0.069 4.481 4.550 0.000 0.000 0.288 378 Y C 2.771 178.547 175.900 -0.207 0.000 1.136 378 Y CA 0.702 58.744 58.100 -0.098 0.000 1.147 378 Y CB -0.135 38.281 38.460 -0.072 0.000 0.987 378 Y HN -0.038 nan 8.280 nan 0.000 0.509 379 A N 0.705 123.457 122.820 -0.113 0.000 1.858 379 A HA -0.140 4.181 4.320 0.000 0.000 0.216 379 A C -0.298 176.871 177.584 -0.691 0.000 1.190 379 A CA 1.601 53.480 52.037 -0.262 0.000 0.617 379 A CB -1.848 17.125 19.000 -0.046 0.000 0.827 379 A HN 0.246 nan 8.150 nan 0.000 0.443 380 P HA -0.186 nan 4.420 nan 0.000 0.215 380 P C 1.828 178.691 177.300 -0.728 0.000 1.157 380 P CA 2.143 64.470 63.100 -1.288 0.000 0.874 380 P CB -0.180 30.980 31.700 -0.900 0.000 0.790 381 A N -0.390 122.181 122.820 -0.414 0.000 1.859 381 A HA -0.243 4.077 4.320 0.000 0.000 0.218 381 A C 2.279 179.723 177.584 -0.233 0.000 1.209 381 A CA 2.062 53.907 52.037 -0.319 0.000 0.639 381 A CB -1.784 17.028 19.000 -0.313 0.000 0.835 381 A HN 0.109 nan 8.150 nan 0.000 0.450 382 L N -1.095 120.039 121.223 -0.149 0.000 2.046 382 L HA -0.203 4.137 4.340 0.000 0.000 0.208 382 L C 2.652 179.475 176.870 -0.078 0.000 1.077 382 L CA 1.808 56.606 54.840 -0.069 0.000 0.747 382 L CB -0.526 41.504 42.059 -0.048 0.000 0.896 382 L HN 0.586 nan 8.230 nan 0.000 0.432 383 E N -0.151 119.933 120.200 -0.193 0.000 2.333 383 E HA -0.202 4.148 4.350 0.000 0.000 0.198 383 E C 1.189 177.839 176.600 0.082 0.000 1.007 383 E CA 1.366 57.683 56.400 -0.139 0.000 0.845 383 E CB -0.067 29.448 29.700 -0.308 0.000 0.766 383 E HN 0.607 nan 8.360 nan 0.000 0.507 384 Y N -2.173 118.096 120.300 -0.052 0.000 2.641 384 Y HA 0.321 4.871 4.550 0.000 0.000 0.248 384 Y C 1.359 177.230 175.900 -0.049 0.000 1.170 384 Y CA -0.476 57.599 58.100 -0.042 0.000 1.201 384 Y CB 1.353 39.776 38.460 -0.061 0.000 1.232 384 Y HN 0.206 nan 8.280 nan 0.000 0.537 385 G N -0.096 108.761 108.800 0.095 0.000 2.268 385 G HA2 -0.383 3.577 3.960 0.000 0.000 0.240 385 G HA3 -0.383 3.577 3.960 0.000 0.000 0.240 385 G C 0.980 175.875 174.900 -0.008 0.000 1.010 385 G CA 0.487 45.615 45.100 0.047 0.000 0.618 385 G HN 0.159 nan 8.290 nan 0.000 0.516 386 V N -0.093 119.767 119.914 -0.090 0.000 2.250 386 V HA -0.104 4.016 4.120 0.000 0.000 0.253 386 V C 1.472 177.455 176.094 -0.185 0.000 1.065 386 V CA 2.320 64.472 62.300 -0.247 0.000 1.039 386 V CB -0.710 30.787 31.823 -0.543 0.000 0.647 386 V HN 0.481 nan 8.190 nan 0.000 0.446 387 Y N -0.679 119.604 120.300 -0.029 0.000 2.509 387 Y HA 0.510 5.060 4.550 0.000 0.000 0.341 387 Y C 0.692 176.558 175.900 -0.057 0.000 1.038 387 Y CA -2.087 55.976 58.100 -0.062 0.000 1.089 387 Y CB 1.008 39.407 38.460 -0.103 0.000 1.241 387 Y HN 0.007 nan 8.280 nan 0.000 0.468 388 D N 0.195 120.658 120.400 0.105 0.000 2.469 388 D HA 0.106 4.746 4.640 0.000 0.000 0.213 388 D C -0.432 175.836 176.300 -0.054 0.000 1.135 388 D CA 0.386 54.410 54.000 0.040 0.000 0.834 388 D CB 0.784 41.626 40.800 0.070 0.000 1.009 388 D HN 0.433 nan 8.370 nan 0.000 0.507 389 S N -1.038 114.569 115.700 -0.155 0.000 2.552 389 S HA 0.156 4.626 4.470 0.000 0.000 0.272 389 S C 0.749 175.111 174.600 -0.397 0.000 1.150 389 S CA -0.435 57.524 58.200 -0.401 0.000 0.849 389 S CB 1.467 64.220 63.200 -0.746 0.000 1.113 389 S HN -0.082 nan 8.310 nan 0.000 0.458 390 T N -1.357 112.957 114.554 -0.400 0.000 3.113 390 T HA 0.159 4.509 4.350 0.000 0.000 0.263 390 T C 1.431 175.986 174.700 -0.241 0.000 1.143 390 T CA 0.911 62.864 62.100 -0.246 0.000 1.090 390 T CB -0.436 68.366 68.868 -0.110 0.000 0.922 390 T HN 1.136 nan 8.240 nan 0.000 0.521 391 A N 0.855 123.342 122.820 -0.555 0.000 2.267 391 A HA 0.360 4.680 4.320 0.000 0.000 0.213 391 A C 1.211 178.466 177.584 -0.549 0.000 1.192 391 A CA -0.196 51.322 52.037 -0.866 0.000 0.851 391 A CB -0.438 17.892 19.000 -1.116 0.000 0.881 391 A HN 0.476 nan 8.150 nan 0.000 0.494 392 T N 1.918 116.211 114.554 -0.435 0.000 2.946 392 T HA 0.130 4.480 4.350 0.000 0.000 0.312 392 T C 0.260 174.737 174.700 -0.372 0.000 1.066 392 T CA 0.530 62.419 62.100 -0.353 0.000 1.138 392 T CB 0.238 68.878 68.868 -0.379 0.000 1.014 392 T HN 0.132 nan 8.240 nan 0.000 0.544 393 I N 4.222 124.631 120.570 -0.269 0.000 2.379 393 I HA 0.201 4.371 4.170 0.000 0.000 0.290 393 I C 0.607 176.527 176.117 -0.329 0.000 1.063 393 I CA 0.120 61.290 61.300 -0.216 0.000 1.351 393 I CB 0.404 38.356 38.000 -0.080 0.000 1.410 393 I HN 0.355 nan 8.210 nan 0.000 0.505 394 V N 8.149 127.843 119.914 -0.366 0.000 3.406 394 V HA 0.458 4.578 4.120 0.000 0.000 0.305 394 V C -0.616 175.272 176.094 -0.344 0.000 1.136 394 V CA -0.525 61.464 62.300 -0.519 0.000 1.011 394 V CB 2.038 33.614 31.823 -0.413 0.000 1.221 394 V HN 0.803 nan 8.190 nan 0.000 0.454 395 H N 0.951 119.983 119.070 -0.064 0.000 2.658 395 H HA 0.444 5.000 4.556 0.000 0.000 0.337 395 H C -1.465 173.844 175.328 -0.033 0.000 1.009 395 H CA -0.550 55.474 56.048 -0.039 0.000 1.231 395 H CB 1.492 31.228 29.762 -0.042 0.000 1.508 395 H HN 0.565 nan 8.280 nan 0.000 0.517 396 D N 3.419 123.911 120.400 0.154 0.000 2.460 396 D HA 0.093 4.733 4.640 0.000 0.000 0.268 396 D C -0.562 175.881 176.300 0.237 0.000 1.153 396 D CA -0.547 53.546 54.000 0.154 0.000 0.929 396 D CB 0.393 41.270 40.800 0.128 0.000 1.015 396 D HN 0.727 nan 8.370 nan 0.000 0.502 397 E N 1.016 121.313 120.200 0.162 0.000 2.433 397 E HA 0.605 4.955 4.350 0.000 0.000 0.273 397 E C -2.818 173.629 176.600 -0.256 0.000 0.950 397 E CA -2.609 53.766 56.400 -0.043 0.000 0.796 397 E CB 1.231 30.896 29.700 -0.059 0.000 1.330 397 E HN -0.057 nan 8.360 nan 0.000 0.455 398 P HA -0.007 nan 4.420 nan 0.000 0.264 398 P C -1.582 175.678 177.300 -0.067 0.000 1.183 398 P CA 0.637 63.381 63.100 -0.595 0.000 0.763 398 P CB -0.121 31.258 31.700 -0.535 0.000 0.807 399 Y N 2.276 122.490 120.300 -0.143 0.000 2.521 399 Y HA 0.343 4.893 4.550 0.000 0.000 0.328 399 Y C -1.235 174.560 175.900 -0.175 0.000 1.151 399 Y CA -0.881 57.140 58.100 -0.133 0.000 1.054 399 Y CB 1.516 39.917 38.460 -0.098 0.000 1.338 399 Y HN 0.274 nan 8.280 nan 0.000 0.453 400 N N 2.810 121.185 118.700 -0.542 0.000 2.443 400 N HA 0.253 4.993 4.740 0.000 0.000 0.293 400 N C -1.468 173.730 175.510 -0.520 0.000 1.159 400 N CA -0.600 52.217 53.050 -0.388 0.000 0.904 400 N CB 1.113 39.453 38.487 -0.246 0.000 1.214 400 N HN 0.567 nan 8.380 nan 0.000 0.513 401 Y N 0.680 120.865 120.300 -0.192 0.000 2.712 401 Y HA 0.056 4.606 4.550 0.000 0.000 0.333 401 Y C -1.527 174.207 175.900 -0.277 0.000 1.225 401 Y CA -0.559 57.455 58.100 -0.143 0.000 1.499 401 Y CB -0.247 38.202 38.460 -0.017 0.000 1.288 401 Y HN 0.304 nan 8.280 nan 0.000 0.575 402 P HA -0.054 nan 4.420 nan 0.000 0.261 402 P C 0.688 177.912 177.300 -0.127 0.000 1.173 402 P CA 1.958 64.845 63.100 -0.356 0.000 0.760 402 P CB 0.322 31.580 31.700 -0.736 0.000 0.783 403 G N 1.412 110.148 108.800 -0.106 0.000 2.189 403 G HA2 -0.235 3.725 3.960 0.000 0.000 0.267 403 G HA3 -0.235 3.725 3.960 0.000 0.000 0.267 403 G C 0.458 175.345 174.900 -0.020 0.000 0.975 403 G CA 0.539 45.618 45.100 -0.035 0.000 0.644 403 G HN 0.680 nan 8.290 nan 0.000 0.537 404 T N -0.570 113.966 114.554 -0.030 0.000 2.907 404 T HA 0.586 4.936 4.350 0.000 0.000 0.290 404 T C 0.343 175.022 174.700 -0.034 0.000 1.066 404 T CA -0.451 61.646 62.100 -0.006 0.000 1.012 404 T CB 1.013 69.908 68.868 0.045 0.000 1.184 404 T HN 0.053 nan 8.240 nan 0.000 0.522 405 N N 1.052 119.741 118.700 -0.017 0.000 2.275 405 N HA 0.144 4.884 4.740 0.000 0.000 0.236 405 N C -0.563 174.942 175.510 -0.008 0.000 1.154 405 N CA 0.011 53.042 53.050 -0.031 0.000 0.866 405 N CB 0.732 39.205 38.487 -0.023 0.000 1.093 405 N HN 0.400 nan 8.380 nan 0.000 0.515 406 T N 2.953 117.531 114.554 0.039 0.000 2.728 406 T HA 0.285 4.635 4.350 0.000 0.000 0.296 406 T C -2.479 172.270 174.700 0.082 0.000 0.940 406 T CA -1.282 60.868 62.100 0.084 0.000 1.013 406 T CB 1.661 70.603 68.868 0.123 0.000 0.912 406 T HN 0.021 nan 8.240 nan 0.000 0.484 407 P HA 0.171 nan 4.420 nan 0.000 0.269 407 P C -0.693 176.433 177.300 -0.291 0.000 1.209 407 P CA -0.465 62.438 63.100 -0.329 0.000 0.776 407 P CB 0.471 31.710 31.700 -0.769 0.000 0.876 408 V N 4.390 124.147 119.914 -0.262 0.000 2.348 408 V HA 0.206 4.326 4.120 0.000 0.000 0.270 408 V C -0.296 175.749 176.094 -0.082 0.000 1.037 408 V CA -0.207 61.977 62.300 -0.194 0.000 0.872 408 V CB -0.682 30.973 31.823 -0.281 0.000 1.002 408 V HN 0.427 nan 8.190 nan 0.000 0.464 409 Y N 3.534 123.902 120.300 0.114 0.000 2.323 409 Y HA 0.377 4.927 4.550 0.000 0.000 0.331 409 Y C 0.997 176.870 175.900 -0.045 0.000 1.092 409 Y CA -0.673 57.445 58.100 0.030 0.000 1.150 409 Y CB 1.117 39.607 38.460 0.051 0.000 1.200 409 Y HN 0.532 nan 8.280 nan 0.000 0.472 410 N N 3.400 122.074 118.700 -0.043 0.000 2.503 410 N HA -0.081 4.659 4.740 0.000 0.000 0.267 410 N C 1.083 176.523 175.510 -0.117 0.000 1.214 410 N CA -0.289 52.666 53.050 -0.159 0.000 0.959 410 N CB 0.531 38.755 38.487 -0.439 0.000 1.142 410 N HN 0.919 nan 8.380 nan 0.000 0.455 411 W N 1.729 123.015 121.300 -0.024 0.000 2.313 411 W HA -0.207 4.453 4.660 -0.000 0.000 0.293 411 W C -0.025 176.492 176.519 -0.003 0.000 1.216 411 W CA 1.387 58.750 57.345 0.030 0.000 1.223 411 W CB -0.506 28.967 29.460 0.021 0.000 1.138 411 W HN 0.487 nan 8.180 nan 0.000 0.535 412 D N -0.796 118.990 120.400 -1.023 0.000 2.402 412 D HA 0.031 4.671 4.640 0.000 0.000 0.216 412 D C 0.924 176.913 176.300 -0.519 0.000 1.128 412 D CA -0.291 53.127 54.000 -0.971 0.000 0.833 412 D CB -0.248 39.489 40.800 -1.772 0.000 0.971 412 D HN -0.180 nan 8.370 nan 0.000 0.503 413 R N -1.127 119.131 120.500 -0.403 0.000 3.989 413 R HA -0.087 4.253 4.340 0.000 0.000 0.377 413 R C 0.610 176.701 176.300 -0.348 0.000 1.158 413 R CA 0.884 56.799 56.100 -0.308 0.000 1.035 413 R CB -2.547 27.615 30.300 -0.231 0.000 1.557 413 R HN 0.478 nan 8.270 nan 0.000 0.551 414 G N -1.411 107.104 108.800 -0.476 0.000 2.667 414 G HA2 0.709 4.669 3.960 0.000 0.000 0.310 414 G HA3 0.709 4.669 3.960 0.000 0.000 0.310 414 G C -1.337 173.217 174.900 -0.577 0.000 1.259 414 G CA -0.608 44.287 45.100 -0.341 0.000 1.019 414 G HN 0.041 nan 8.290 nan 0.000 0.496 415 Y N -0.914 119.448 120.300 0.103 0.000 2.421 415 Y HA 0.411 4.961 4.550 0.000 0.000 0.339 415 Y C 0.021 176.121 175.900 0.333 0.000 0.996 415 Y CA -0.813 57.370 58.100 0.138 0.000 1.046 415 Y CB 2.202 40.713 38.460 0.085 0.000 1.226 415 Y HN 0.354 nan 8.280 nan 0.000 0.445 416 F N 1.057 121.089 119.950 0.137 0.000 2.664 416 F HA 0.277 4.804 4.527 0.000 0.000 0.296 416 F C 1.565 177.420 175.800 0.092 0.000 1.125 416 F CA 0.597 58.662 58.000 0.109 0.000 1.444 416 F CB -0.491 38.596 39.000 0.145 0.000 1.114 416 F HN 0.800 nan 8.300 nan 0.000 0.576 417 G N 0.469 109.446 108.800 0.294 0.000 2.527 417 G HA2 -0.256 3.704 3.960 0.000 0.000 0.227 417 G HA3 -0.256 3.704 3.960 0.000 0.000 0.227 417 G C -0.287 174.706 174.900 0.155 0.000 1.291 417 G CA -0.649 44.549 45.100 0.164 0.000 0.904 417 G HN 0.153 nan 8.290 nan 0.000 0.577 418 N N 1.414 120.173 118.700 0.099 0.000 2.497 418 N HA 0.552 5.292 4.740 0.000 0.000 0.268 418 N C 0.533 176.083 175.510 0.065 0.000 1.171 418 N CA 1.027 54.137 53.050 0.100 0.000 0.948 418 N CB 0.493 39.017 38.487 0.062 0.000 1.069 418 N HN 1.015 nan 8.380 nan 0.000 0.460 419 I N -2.917 117.687 120.570 0.057 0.000 3.004 419 I HA 0.461 4.631 4.170 0.000 0.000 0.305 419 I C 0.029 176.132 176.117 -0.022 0.000 1.312 419 I CA -1.107 60.219 61.300 0.043 0.000 0.992 419 I CB 1.922 40.062 38.000 0.234 0.000 1.282 419 I HN 0.272 nan 8.210 nan 0.000 0.449 420 T N 0.723 115.258 114.554 -0.032 0.000 2.860 420 T HA 0.202 4.552 4.350 0.000 0.000 0.299 420 T C 0.949 175.575 174.700 -0.123 0.000 1.045 420 T CA -0.556 61.471 62.100 -0.122 0.000 1.071 420 T CB 1.481 70.280 68.868 -0.115 0.000 0.985 420 T HN 0.669 nan 8.240 nan 0.000 0.537 421 L N 0.985 122.039 121.223 -0.282 0.000 1.978 421 L HA -0.175 4.165 4.340 0.000 0.000 0.218 421 L C 2.946 179.639 176.870 -0.294 0.000 1.075 421 L CA 2.323 56.919 54.840 -0.406 0.000 0.767 421 L CB -1.133 40.634 42.059 -0.486 0.000 0.890 421 L HN 0.993 nan 8.230 nan 0.000 0.434 422 Q N -1.819 117.899 119.800 -0.136 0.000 1.998 422 Q HA -0.354 3.986 4.340 0.000 0.000 0.209 422 Q C 2.351 178.350 176.000 -0.001 0.000 1.002 422 Q CA 2.671 58.440 55.803 -0.057 0.000 0.858 422 Q CB -0.700 28.090 28.738 0.086 0.000 0.932 422 Q HN 0.614 nan 8.270 nan 0.000 0.416 423 Y N 0.151 120.445 120.300 -0.009 0.000 2.151 423 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 423 Y C 2.113 178.021 175.900 0.014 0.000 1.166 423 Y CA 1.816 59.932 58.100 0.026 0.000 1.163 423 Y CB -0.563 37.939 38.460 0.071 0.000 0.974 423 Y HN 0.328 nan 8.280 nan 0.000 0.511 424 A N -0.663 122.167 122.820 0.017 0.000 1.969 424 A HA -0.142 4.178 4.320 0.000 0.000 0.218 424 A C 2.108 179.645 177.584 -0.079 0.000 1.169 424 A CA 1.609 53.614 52.037 -0.054 0.000 0.635 424 A CB -0.976 17.993 19.000 -0.051 0.000 0.810 424 A HN 0.511 nan 8.150 nan 0.000 0.445 425 L N -0.097 121.043 121.223 -0.138 0.000 2.131 425 L HA -0.097 4.243 4.340 0.000 0.000 0.206 425 L C 2.478 179.313 176.870 -0.058 0.000 1.087 425 L CA 2.471 57.280 54.840 -0.051 0.000 0.767 425 L CB -0.642 41.303 42.059 -0.191 0.000 0.917 425 L HN 0.626 nan 8.230 nan 0.000 0.441 426 Q N -1.441 118.287 119.800 -0.120 0.000 2.230 426 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 426 Q C 1.340 177.245 176.000 -0.159 0.000 0.963 426 Q CA 1.168 56.897 55.803 -0.124 0.000 0.866 426 Q CB 0.005 28.676 28.738 -0.111 0.000 0.931 426 Q HN 0.508 nan 8.270 nan 0.000 0.452 427 Q N 0.027 119.681 119.800 -0.242 0.000 2.319 427 Q HA 0.118 4.458 4.340 0.000 0.000 0.202 427 Q C 0.110 176.067 176.000 -0.071 0.000 0.896 427 Q CA 0.269 55.956 55.803 -0.193 0.000 0.942 427 Q CB 0.900 29.442 28.738 -0.326 0.000 1.083 427 Q HN 0.337 nan 8.270 nan 0.000 0.510 428 S N 1.332 117.004 115.700 -0.048 0.000 3.628 428 S HA -0.143 4.327 4.470 0.000 0.000 0.373 428 S C -0.318 174.311 174.600 0.048 0.000 0.968 428 S CA 0.155 58.367 58.200 0.020 0.000 1.215 428 S CB -0.578 62.627 63.200 0.008 0.000 0.912 428 S HN 0.274 nan 8.310 nan 0.000 0.495 429 R N 1.628 122.115 120.500 -0.021 0.000 2.340 429 R HA 0.262 4.602 4.340 0.000 0.000 0.300 429 R C 1.296 177.595 176.300 -0.001 0.000 1.069 429 R CA -0.598 55.456 56.100 -0.077 0.000 0.984 429 R CB 0.393 30.578 30.300 -0.192 0.000 1.003 429 R HN 0.414 nan 8.270 nan 0.000 0.459 430 N N 1.524 120.224 118.700 -0.001 0.000 2.148 430 N HA -0.117 4.623 4.740 0.000 0.000 0.186 430 N C 1.807 177.295 175.510 -0.038 0.000 1.031 430 N CA 0.871 53.929 53.050 0.013 0.000 0.848 430 N CB -0.264 38.253 38.487 0.050 0.000 1.005 430 N HN 0.196 nan 8.380 nan 0.000 0.427 431 V N 3.178 123.057 119.914 -0.058 0.000 2.233 431 V HA -0.212 3.908 4.120 0.000 0.000 0.252 431 V C -0.675 175.292 176.094 -0.213 0.000 1.063 431 V CA 2.193 64.413 62.300 -0.133 0.000 1.032 431 V CB -1.693 30.117 31.823 -0.022 0.000 0.645 431 V HN 0.325 nan 8.190 nan 0.000 0.446 432 P HA -0.084 nan 4.420 nan 0.000 0.226 432 P C 1.291 178.619 177.300 0.046 0.000 1.153 432 P CA 1.884 64.950 63.100 -0.056 0.000 0.777 432 P CB 0.053 31.748 31.700 -0.008 0.000 0.794 433 A N 0.428 123.259 122.820 0.018 0.000 1.861 433 A HA -0.046 4.274 4.320 0.000 0.000 0.212 433 A C 2.351 179.890 177.584 -0.076 0.000 1.199 433 A CA 1.393 53.388 52.037 -0.070 0.000 0.613 433 A CB -1.538 17.382 19.000 -0.133 0.000 0.846 433 A HN 0.114 nan 8.150 nan 0.000 0.446 434 V N 0.299 120.177 119.914 -0.061 0.000 2.594 434 V HA -0.217 3.903 4.120 0.000 0.000 0.253 434 V C 2.070 178.164 176.094 -0.001 0.000 1.069 434 V CA 2.843 65.151 62.300 0.014 0.000 1.082 434 V CB -0.426 31.391 31.823 -0.011 0.000 0.680 434 V HN 0.738 nan 8.190 nan 0.000 0.469 435 E N -0.282 119.808 120.200 -0.184 0.000 2.072 435 E HA -0.180 4.170 4.350 0.000 0.000 0.190 435 E C 2.156 178.758 176.600 0.003 0.000 0.982 435 E CA 1.678 57.971 56.400 -0.178 0.000 0.803 435 E CB -0.212 29.226 29.700 -0.436 0.000 0.755 435 E HN 0.697 nan 8.360 nan 0.000 0.453 436 T N 1.738 116.318 114.554 0.043 0.000 2.720 436 T HA -0.198 4.152 4.350 0.000 0.000 0.268 436 T C 1.752 176.469 174.700 0.027 0.000 1.037 436 T CA 1.265 63.420 62.100 0.093 0.000 1.144 436 T CB -0.305 68.700 68.868 0.228 0.000 0.864 436 T HN 0.134 nan 8.240 nan 0.000 0.444 437 L N 1.855 123.111 121.223 0.056 0.000 2.191 437 L HA -0.008 4.332 4.340 0.000 0.000 0.212 437 L C 2.014 179.016 176.870 0.220 0.000 1.103 437 L CA 1.585 56.486 54.840 0.103 0.000 0.769 437 L CB -0.870 41.281 42.059 0.153 0.000 0.908 437 L HN 0.294 nan 8.230 nan 0.000 0.438 438 N N -0.673 118.176 118.700 0.248 0.000 2.142 438 N HA -0.209 4.531 4.740 0.000 0.000 0.186 438 N C 1.680 177.277 175.510 0.146 0.000 1.023 438 N CA 1.105 54.312 53.050 0.263 0.000 0.852 438 N CB 0.053 38.589 38.487 0.081 0.000 0.998 438 N HN 0.420 nan 8.380 nan 0.000 0.424 439 K N 0.140 120.580 120.400 0.066 0.000 2.217 439 K HA 0.012 4.332 4.320 0.000 0.000 0.202 439 K C 1.889 178.483 176.600 -0.011 0.000 1.051 439 K CA 0.441 56.733 56.287 0.009 0.000 0.952 439 K CB 0.305 32.773 32.500 -0.054 0.000 0.736 439 K HN 0.043 nan 8.250 nan 0.000 0.453 440 V N 0.504 120.412 119.914 -0.009 0.000 2.591 440 V HA 0.014 4.134 4.120 0.000 0.000 0.249 440 V C 0.827 176.957 176.094 0.059 0.000 1.053 440 V CA 1.015 63.321 62.300 0.009 0.000 1.068 440 V CB -0.450 31.355 31.823 -0.029 0.000 0.689 440 V HN 0.590 nan 8.190 nan 0.000 0.462 441 G N -0.810 108.034 108.800 0.072 0.000 2.895 441 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 441 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 441 G C 0.001 174.918 174.900 0.029 0.000 1.108 441 G CA -0.168 44.972 45.100 0.067 0.000 0.761 441 G HN 0.145 nan 8.290 nan 0.000 0.611 442 L N 1.503 122.706 121.223 -0.032 0.000 2.017 442 L HA -0.133 4.207 4.340 0.000 0.000 0.208 442 L C 2.844 179.686 176.870 -0.048 0.000 1.073 442 L CA 2.134 56.907 54.840 -0.112 0.000 0.745 442 L CB -0.555 41.353 42.059 -0.252 0.000 0.894 442 L HN 0.771 nan 8.230 nan 0.000 0.432 443 N N -0.131 118.550 118.700 -0.032 0.000 2.018 443 N HA -0.218 4.522 4.740 0.000 0.000 0.196 443 N C 1.981 177.512 175.510 0.034 0.000 1.043 443 N CA 1.266 54.310 53.050 -0.010 0.000 0.856 443 N CB -0.168 38.311 38.487 -0.014 0.000 1.042 443 N HN 0.228 nan 8.380 nan 0.000 0.423 444 R N 0.509 121.044 120.500 0.060 0.000 2.091 444 R HA -0.088 4.252 4.340 0.000 0.000 0.238 444 R C 2.344 178.790 176.300 0.242 0.000 1.136 444 R CA 1.253 57.442 56.100 0.149 0.000 0.959 444 R CB -0.312 30.089 30.300 0.168 0.000 0.856 444 R HN 0.263 nan 8.270 nan 0.000 0.437 445 A N 1.202 124.111 122.820 0.148 0.000 1.877 445 A HA -0.213 4.107 4.320 0.000 0.000 0.216 445 A C 2.050 179.719 177.584 0.142 0.000 1.186 445 A CA 1.509 53.617 52.037 0.118 0.000 0.620 445 A CB -0.386 18.637 19.000 0.038 0.000 0.822 445 A HN 0.230 nan 8.150 nan 0.000 0.443 446 K N -1.047 119.407 120.400 0.089 0.000 2.057 446 K HA -0.141 4.179 4.320 0.000 0.000 0.207 446 K C 2.074 178.713 176.600 0.066 0.000 1.049 446 K CA 1.821 58.152 56.287 0.074 0.000 0.931 446 K CB -0.333 32.187 32.500 0.033 0.000 0.714 446 K HN 0.434 nan 8.250 nan 0.000 0.440 447 T N 0.582 115.189 114.554 0.089 0.000 2.708 447 T HA -0.164 4.186 4.350 0.000 0.000 0.266 447 T C 1.345 176.097 174.700 0.086 0.000 1.037 447 T CA 1.511 63.657 62.100 0.076 0.000 1.146 447 T CB -0.354 68.575 68.868 0.101 0.000 0.865 447 T HN 0.309 nan 8.240 nan 0.000 0.435 448 F N 1.303 121.273 119.950 0.033 0.000 2.171 448 F HA -0.010 4.517 4.527 0.000 0.000 0.300 448 F C 1.909 177.656 175.800 -0.088 0.000 1.090 448 F CA 1.018 59.009 58.000 -0.016 0.000 1.293 448 F CB -0.327 38.642 39.000 -0.052 0.000 1.013 448 F HN 0.081 nan 8.300 nan 0.000 0.486 449 L N 0.008 121.285 121.223 0.090 0.000 2.093 449 L HA -0.249 4.091 4.340 0.000 0.000 0.208 449 L C 2.063 178.800 176.870 -0.221 0.000 1.085 449 L CA 1.757 56.565 54.840 -0.052 0.000 0.755 449 L CB -0.873 41.176 42.059 -0.017 0.000 0.904 449 L HN 0.248 nan 8.230 nan 0.000 0.435 450 N N -0.105 118.488 118.700 -0.179 0.000 2.104 450 N HA -0.173 4.567 4.740 0.000 0.000 0.190 450 N C 1.871 177.184 175.510 -0.328 0.000 1.024 450 N CA 1.035 53.957 53.050 -0.212 0.000 0.853 450 N CB -0.384 38.029 38.487 -0.123 0.000 1.008 450 N HN 0.372 nan 8.380 nan 0.000 0.424 451 G N 1.273 109.867 108.800 -0.344 0.000 2.485 451 G HA2 -0.198 3.762 3.960 0.000 0.000 0.221 451 G HA3 -0.198 3.762 3.960 0.000 0.000 0.221 451 G C 1.275 175.806 174.900 -0.615 0.000 1.115 451 G CA 0.618 45.469 45.100 -0.414 0.000 0.751 451 G HN 0.218 nan 8.290 nan 0.000 0.567 452 L N -0.099 120.709 121.223 -0.693 0.000 2.628 452 L HA 0.336 4.676 4.340 0.000 0.000 0.229 452 L C 1.898 178.086 176.870 -1.137 0.000 1.137 452 L CA 0.384 54.711 54.840 -0.855 0.000 0.909 452 L CB 0.324 42.081 42.059 -0.505 0.000 1.137 452 L HN 0.332 nan 8.230 nan 0.000 0.470 453 G N 0.634 108.859 108.800 -0.959 0.000 2.157 453 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 453 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 453 G C 0.144 174.838 174.900 -0.343 0.000 0.979 453 G CA -0.195 44.519 45.100 -0.643 0.000 0.650 453 G HN 0.262 nan 8.290 nan 0.000 0.529 454 I N 0.470 120.837 120.570 -0.339 0.000 2.493 454 I HA 0.692 4.862 4.170 0.000 0.000 0.298 454 I C -0.240 175.693 176.117 -0.305 0.000 0.998 454 I CA -0.772 60.347 61.300 -0.300 0.000 1.137 454 I CB 1.991 39.807 38.000 -0.306 0.000 1.310 454 I HN 0.136 nan 8.210 nan 0.000 0.445 455 D N 3.414 123.615 120.400 -0.332 0.000 2.623 455 D HA 0.465 5.105 4.640 0.000 0.000 0.241 455 D C -1.788 174.336 176.300 -0.293 0.000 1.241 455 D CA -0.316 53.527 54.000 -0.261 0.000 0.788 455 D CB 1.521 42.312 40.800 -0.016 0.000 1.413 455 D HN 0.288 nan 8.370 nan 0.000 0.429 456 Y N 0.594 120.859 120.300 -0.057 0.000 2.545 456 Y HA 0.397 4.947 4.550 0.000 0.000 0.348 456 Y C -1.424 174.124 175.900 -0.587 0.000 1.002 456 Y CA -1.684 56.244 58.100 -0.287 0.000 1.039 456 Y CB 2.287 40.648 38.460 -0.164 0.000 1.271 456 Y HN 0.180 nan 8.280 nan 0.000 0.467 457 P HA -0.108 nan 4.420 nan 0.000 0.218 457 P C 0.167 177.321 177.300 -0.243 0.000 1.149 457 P CA 1.195 63.916 63.100 -0.633 0.000 0.817 457 P CB 0.731 32.090 31.700 -0.568 0.000 0.785 458 S N -1.174 114.424 115.700 -0.169 0.000 2.566 458 S HA 0.497 4.967 4.470 0.000 0.000 0.273 458 S C -1.159 173.272 174.600 -0.282 0.000 1.157 458 S CA -0.904 57.186 58.200 -0.183 0.000 0.938 458 S CB 0.937 64.069 63.200 -0.114 0.000 1.087 458 S HN -0.029 nan 8.310 nan 0.000 0.474 459 I N 5.158 125.494 120.570 -0.390 0.000 2.437 459 I HA 0.596 4.766 4.170 0.000 0.000 0.298 459 I C -0.629 175.045 176.117 -0.738 0.000 0.984 459 I CA -0.445 60.597 61.300 -0.430 0.000 1.214 459 I CB 0.853 38.752 38.000 -0.167 0.000 1.365 459 I HN 0.794 nan 8.210 nan 0.000 0.469 460 H N 5.090 123.990 119.070 -0.283 0.000 2.908 460 H HA 0.182 4.738 4.556 0.000 0.000 0.350 460 H C -0.414 174.765 175.328 -0.247 0.000 1.217 460 H CA -0.454 55.435 56.048 -0.264 0.000 1.168 460 H CB 1.156 30.819 29.762 -0.165 0.000 1.891 460 H HN 0.575 nan 8.280 nan 0.000 0.566 461 Y N 0.845 121.242 120.300 0.161 0.000 2.333 461 Y HA -0.253 4.297 4.550 0.000 0.000 0.290 461 Y C 2.763 178.805 175.900 0.238 0.000 1.144 461 Y CA 1.558 59.777 58.100 0.198 0.000 1.228 461 Y CB 0.117 38.757 38.460 0.300 0.000 0.985 461 Y HN 0.529 nan 8.280 nan 0.000 0.542 462 S N -0.325 115.525 115.700 0.249 0.000 2.399 462 S HA -0.221 4.249 4.470 0.000 0.000 0.231 462 S C 1.423 176.095 174.600 0.119 0.000 1.022 462 S CA 1.407 59.707 58.200 0.167 0.000 0.983 462 S CB -0.768 62.401 63.200 -0.051 0.000 0.803 462 S HN 0.504 nan 8.310 nan 0.000 0.480 463 N N 2.009 120.725 118.700 0.026 0.000 2.635 463 N HA 0.175 4.915 4.740 0.000 0.000 0.191 463 N C 1.479 177.019 175.510 0.050 0.000 1.155 463 N CA 0.654 53.677 53.050 -0.045 0.000 0.927 463 N CB -0.309 38.023 38.487 -0.259 0.000 0.976 463 N HN 0.642 nan 8.380 nan 0.000 0.448 464 A N 0.505 123.386 122.820 0.102 0.000 2.119 464 A HA 0.031 4.351 4.320 0.000 0.000 0.217 464 A C 1.468 179.088 177.584 0.060 0.000 1.153 464 A CA 0.708 52.791 52.037 0.077 0.000 0.692 464 A CB -0.355 18.712 19.000 0.112 0.000 0.799 464 A HN 0.492 nan 8.150 nan 0.000 0.458 465 I N -5.051 115.582 120.570 0.105 0.000 3.817 465 I HA 0.455 4.625 4.170 0.000 0.000 0.322 465 I C -0.209 175.982 176.117 0.122 0.000 1.512 465 I CA -0.155 61.209 61.300 0.106 0.000 1.066 465 I CB 0.443 38.515 38.000 0.121 0.000 1.336 465 I HN 0.036 nan 8.210 nan 0.000 0.539 466 S N 0.637 116.409 115.700 0.120 0.000 2.542 466 S HA 0.370 4.840 4.470 0.000 0.000 0.276 466 S C 0.425 175.107 174.600 0.137 0.000 1.148 466 S CA 0.213 58.487 58.200 0.123 0.000 0.886 466 S CB 1.716 64.967 63.200 0.085 0.000 1.109 466 S HN 0.359 nan 8.310 nan 0.000 0.458 467 S N 2.832 118.658 115.700 0.210 0.000 2.577 467 S HA 0.186 4.656 4.470 0.000 0.000 0.219 467 S C 0.391 175.139 174.600 0.247 0.000 0.962 467 S CA -0.199 58.187 58.200 0.309 0.000 0.921 467 S CB -0.579 62.825 63.200 0.340 0.000 0.789 467 S HN 0.673 nan 8.310 nan 0.000 0.497 468 N N 2.320 121.092 118.700 0.120 0.000 2.447 468 N HA 0.218 4.958 4.740 0.000 0.000 0.263 468 N C -0.610 174.908 175.510 0.013 0.000 1.226 468 N CA 0.764 53.858 53.050 0.073 0.000 0.906 468 N CB 0.679 39.185 38.487 0.032 0.000 1.060 468 N HN 0.294 nan 8.380 nan 0.000 0.468 469 T N 0.909 115.501 114.554 0.064 0.000 2.909 469 T HA 0.289 4.639 4.350 0.000 0.000 0.299 469 T C 1.400 176.125 174.700 0.042 0.000 1.073 469 T CA -0.081 62.043 62.100 0.039 0.000 0.999 469 T CB 0.696 69.694 68.868 0.217 0.000 1.098 469 T HN 0.648 nan 8.240 nan 0.000 0.477 470 T N 0.976 115.534 114.554 0.007 0.000 2.665 470 T HA -0.036 4.314 4.350 0.000 0.000 0.268 470 T C 0.872 175.599 174.700 0.045 0.000 1.035 470 T CA 1.015 63.119 62.100 0.007 0.000 1.151 470 T CB -0.256 68.609 68.868 -0.004 0.000 0.862 470 T HN 0.535 nan 8.240 nan 0.000 0.438 471 E N 1.475 121.716 120.200 0.068 0.000 2.622 471 E HA 0.418 4.768 4.350 0.000 0.000 0.255 471 E C 0.339 177.065 176.600 0.209 0.000 1.313 471 E CA 0.334 56.830 56.400 0.160 0.000 1.011 471 E CB 1.287 31.142 29.700 0.259 0.000 1.173 471 E HN 0.570 nan 8.360 nan 0.000 0.601 472 S N -0.421 115.416 115.700 0.228 0.000 2.665 472 S HA 0.144 4.614 4.470 0.000 0.000 0.226 472 S C -0.224 174.428 174.600 0.086 0.000 0.773 472 S CA -0.567 57.725 58.200 0.153 0.000 1.041 472 S CB 0.051 63.306 63.200 0.092 0.000 1.570 472 S HN 0.210 nan 8.310 nan 0.000 0.470 473 D N 2.565 122.998 120.400 0.055 0.000 1.658 473 D HA 0.443 5.083 4.640 0.000 0.000 0.319 473 D C 1.851 178.098 176.300 -0.089 0.000 1.076 473 D CA 1.815 55.760 54.000 -0.092 0.000 0.860 473 D CB 0.132 40.738 40.800 -0.324 0.000 1.368 473 D HN 0.526 nan 8.370 nan 0.000 0.468 474 K N -0.680 119.621 120.400 -0.166 0.000 2.620 474 K HA 0.089 4.409 4.320 0.000 0.000 0.208 474 K C 1.507 178.018 176.600 -0.148 0.000 1.582 474 K CA 0.595 56.817 56.287 -0.109 0.000 1.083 474 K CB -0.595 31.851 32.500 -0.091 0.000 1.420 474 K HN 0.343 nan 8.250 nan 0.000 0.582 475 K N -0.271 119.958 120.400 -0.285 0.000 2.439 475 K HA 0.040 4.360 4.320 0.000 0.000 0.197 475 K C -0.192 176.291 176.600 -0.195 0.000 1.041 475 K CA 0.385 56.493 56.287 -0.299 0.000 0.970 475 K CB -0.292 31.954 32.500 -0.423 0.000 0.773 475 K HN 0.506 nan 8.250 nan 0.000 0.479 476 Y N 0.856 121.123 120.300 -0.053 0.000 2.341 476 Y HA 0.448 4.998 4.550 0.000 0.000 0.337 476 Y C 0.896 176.775 175.900 -0.035 0.000 1.014 476 Y CA -0.550 57.520 58.100 -0.050 0.000 1.111 476 Y CB 2.242 40.726 38.460 0.041 0.000 1.194 476 Y HN 0.311 nan 8.280 nan 0.000 0.462 477 G N 1.158 110.001 108.800 0.072 0.000 2.466 477 G HA2 0.262 4.222 3.960 0.000 0.000 0.316 477 G HA3 0.262 4.222 3.960 0.000 0.000 0.316 477 G C -1.728 173.139 174.900 -0.055 0.000 1.270 477 G CA -0.546 44.609 45.100 0.091 0.000 0.982 477 G HN 1.045 nan 8.290 nan 0.000 0.506 478 A N -0.807 121.991 122.820 -0.036 0.000 2.449 478 A HA 1.076 5.396 4.320 0.000 0.000 0.302 478 A C 0.066 177.481 177.584 -0.282 0.000 1.048 478 A CA 0.741 52.614 52.037 -0.275 0.000 0.708 478 A CB 1.699 20.441 19.000 -0.431 0.000 1.274 478 A HN 2.484 nan 8.150 nan 0.000 0.410 479 S N -0.109 115.354 115.700 -0.395 0.000 2.588 479 S HA 0.552 5.022 4.470 0.000 0.000 0.275 479 S C 0.937 175.389 174.600 -0.248 0.000 1.130 479 S CA 0.141 58.294 58.200 -0.079 0.000 0.855 479 S CB 1.223 64.424 63.200 0.002 0.000 1.116 479 S HN 1.854 nan 8.310 nan 0.000 0.472 480 S N 0.234 116.109 115.700 0.291 0.000 2.407 480 S HA -0.275 4.195 4.470 0.000 0.000 0.235 480 S C 1.430 176.054 174.600 0.040 0.000 1.036 480 S CA 1.623 59.990 58.200 0.278 0.000 1.013 480 S CB -0.820 62.691 63.200 0.519 0.000 0.820 480 S HN 0.848 nan 8.310 nan 0.000 0.476 481 E N 1.566 121.789 120.200 0.039 0.000 2.006 481 E HA -0.179 4.171 4.350 0.000 0.000 0.192 481 E C 2.115 178.688 176.600 -0.044 0.000 0.993 481 E CA 1.162 57.580 56.400 0.029 0.000 0.808 481 E CB -0.188 29.554 29.700 0.070 0.000 0.764 481 E HN 0.606 nan 8.360 nan 0.000 0.449 482 K N -0.248 120.090 120.400 -0.103 0.000 2.063 482 K HA -0.171 4.149 4.320 0.000 0.000 0.208 482 K C 2.298 178.791 176.600 -0.178 0.000 1.048 482 K CA 1.698 57.910 56.287 -0.125 0.000 0.928 482 K CB -0.139 32.255 32.500 -0.177 0.000 0.713 482 K HN 0.231 nan 8.250 nan 0.000 0.442 483 M N 0.441 119.818 119.600 -0.372 0.000 2.065 483 M HA -0.134 4.346 4.480 0.000 0.000 0.259 483 M C 2.496 178.695 176.300 -0.169 0.000 1.071 483 M CA 1.703 56.759 55.300 -0.407 0.000 1.109 483 M CB -1.290 30.781 32.600 -0.883 0.000 1.313 483 M HN 0.187 nan 8.290 nan 0.000 0.408 484 A N -0.106 122.653 122.820 -0.102 0.000 2.024 484 A HA -0.017 4.303 4.320 0.000 0.000 0.220 484 A C 2.335 179.968 177.584 0.083 0.000 1.164 484 A CA 2.128 54.195 52.037 0.049 0.000 0.643 484 A CB -0.800 18.264 19.000 0.106 0.000 0.806 484 A HN 0.536 nan 8.150 nan 0.000 0.451 485 A N -0.834 122.019 122.820 0.054 0.000 2.021 485 A HA 0.423 4.743 4.320 0.000 0.000 0.216 485 A C 2.350 180.016 177.584 0.138 0.000 1.163 485 A CA 1.388 53.479 52.037 0.090 0.000 0.676 485 A CB -0.615 18.452 19.000 0.112 0.000 0.818 485 A HN 0.847 nan 8.150 nan 0.000 0.453 486 A N -1.031 121.842 122.820 0.089 0.000 1.854 486 A HA 0.010 4.330 4.320 0.000 0.000 0.214 486 A C 1.965 179.478 177.584 -0.118 0.000 1.192 486 A CA 1.294 53.328 52.037 -0.006 0.000 0.611 486 A CB -0.841 18.145 19.000 -0.024 0.000 0.832 486 A HN 0.464 nan 8.150 nan 0.000 0.442 487 Y N 0.339 120.505 120.300 -0.223 0.000 2.403 487 Y HA -0.059 4.491 4.550 0.000 0.000 0.291 487 Y C 2.763 178.452 175.900 -0.353 0.000 1.143 487 Y CA 0.205 58.160 58.100 -0.243 0.000 1.257 487 Y CB -0.666 37.846 38.460 0.086 0.000 0.984 487 Y HN 0.347 nan 8.280 nan 0.000 0.550 488 A N -0.195 122.601 122.820 -0.039 0.000 1.972 488 A HA -0.084 4.236 4.320 0.000 0.000 0.219 488 A C 2.490 180.000 177.584 -0.123 0.000 1.169 488 A CA 1.469 53.483 52.037 -0.038 0.000 0.635 488 A CB -1.008 18.031 19.000 0.065 0.000 0.810 488 A HN 0.364 nan 8.150 nan 0.000 0.446 489 A N -0.926 121.765 122.820 -0.214 0.000 1.972 489 A HA -0.019 4.301 4.320 0.000 0.000 0.219 489 A C 1.981 179.435 177.584 -0.216 0.000 1.169 489 A CA 1.285 53.183 52.037 -0.232 0.000 0.635 489 A CB -0.726 18.098 19.000 -0.293 0.000 0.810 489 A HN 0.548 nan 8.150 nan 0.000 0.446 490 F N -0.003 119.787 119.950 -0.267 0.000 2.060 490 F HA -0.126 4.401 4.527 0.000 0.000 0.295 490 F C 2.937 178.592 175.800 -0.242 0.000 1.120 490 F CA 0.665 58.474 58.000 -0.320 0.000 1.205 490 F CB -0.437 38.245 39.000 -0.529 0.000 0.986 490 F HN 0.293 nan 8.300 nan 0.000 0.470 491 A N 1.645 124.335 122.820 -0.216 0.000 1.859 491 A HA -0.344 3.977 4.320 0.000 0.000 0.218 491 A C 1.618 179.428 177.584 0.377 0.000 1.209 491 A CA 2.400 54.584 52.037 0.246 0.000 0.639 491 A CB -1.541 17.584 19.000 0.208 0.000 0.835 491 A HN 0.610 nan 8.150 nan 0.000 0.450 492 N N -1.006 117.805 118.700 0.186 0.000 2.626 492 N HA 0.273 5.013 4.740 0.000 0.000 0.193 492 N C 0.906 176.510 175.510 0.157 0.000 1.213 492 N CA 1.563 54.719 53.050 0.176 0.000 0.914 492 N CB -0.208 38.370 38.487 0.153 0.000 0.994 492 N HN 1.035 nan 8.380 nan 0.000 0.447 493 G N -2.303 106.610 108.800 0.188 0.000 2.176 493 G HA2 -0.084 3.876 3.960 0.000 0.000 0.232 493 G HA3 -0.084 3.876 3.960 0.000 0.000 0.232 493 G C 0.705 175.662 174.900 0.096 0.000 0.986 493 G CA -0.110 45.089 45.100 0.166 0.000 0.643 493 G HN 1.435 nan 8.290 nan 0.000 0.522 494 G N -2.115 106.705 108.800 0.034 0.000 2.234 494 G HA2 0.170 4.130 3.960 0.000 0.000 0.153 494 G HA3 0.170 4.130 3.960 0.000 0.000 0.153 494 G C -0.017 174.828 174.900 -0.090 0.000 1.013 494 G CA 0.569 45.663 45.100 -0.010 0.000 0.712 494 G HN 1.326 nan 8.290 nan 0.000 0.491 495 T N 1.082 115.550 114.554 -0.143 0.000 2.767 495 T HA 0.485 4.835 4.350 0.000 0.000 0.284 495 T C -0.808 173.687 174.700 -0.341 0.000 0.973 495 T CA -0.246 61.684 62.100 -0.284 0.000 0.996 495 T CB 1.405 70.009 68.868 -0.440 0.000 0.927 495 T HN 0.355 nan 8.240 nan 0.000 0.456 496 Y N 4.207 124.271 120.300 -0.394 0.000 2.425 496 Y HA 0.409 4.960 4.550 0.000 0.000 0.347 496 Y C -1.257 174.464 175.900 -0.298 0.000 0.976 496 Y CA -1.501 56.412 58.100 -0.312 0.000 1.190 496 Y CB 0.088 38.398 38.460 -0.251 0.000 1.136 496 Y HN 0.610 nan 8.280 nan 0.000 0.517 497 Y N 6.019 125.815 120.300 -0.839 0.000 2.335 497 Y HA 0.244 4.794 4.550 0.000 0.000 0.339 497 Y C 0.432 175.780 175.900 -0.919 0.000 0.987 497 Y CA -1.081 56.599 58.100 -0.699 0.000 1.140 497 Y CB 1.015 39.271 38.460 -0.338 0.000 1.173 497 Y HN 0.520 nan 8.280 nan 0.000 0.486 498 K N 5.826 125.919 120.400 -0.510 0.000 2.524 498 K HA 0.039 4.359 4.320 0.000 0.000 0.279 498 K C -2.629 173.874 176.600 -0.162 0.000 0.993 498 K CA -1.137 54.994 56.287 -0.260 0.000 1.030 498 K CB 0.344 32.815 32.500 -0.049 0.000 0.891 498 K HN 0.250 nan 8.250 nan 0.000 0.488 499 P HA 0.025 nan 4.420 nan 0.000 0.271 499 P C -0.905 176.251 177.300 -0.240 0.000 1.226 499 P CA 0.284 63.268 63.100 -0.193 0.000 0.765 499 P CB 0.665 32.268 31.700 -0.162 0.000 0.835 500 M N 3.480 122.893 119.600 -0.312 0.000 2.321 500 M HA 0.280 4.760 4.480 0.000 0.000 0.315 500 M C -0.070 176.042 176.300 -0.314 0.000 1.052 500 M CA -0.394 54.780 55.300 -0.210 0.000 0.936 500 M CB 1.652 34.209 32.600 -0.072 0.000 1.639 500 M HN 0.410 nan 8.290 nan 0.000 0.433 501 Y N 1.911 122.207 120.300 -0.007 0.000 2.535 501 Y HA 0.338 4.888 4.550 0.000 0.000 0.264 501 Y C 0.989 176.956 175.900 0.113 0.000 1.087 501 Y CA -0.267 57.867 58.100 0.057 0.000 1.285 501 Y CB 0.509 38.906 38.460 -0.104 0.000 1.200 501 Y HN 0.566 nan 8.280 nan 0.000 0.514 502 I N -2.142 118.511 120.570 0.138 0.000 2.412 502 I HA 0.357 4.527 4.170 0.000 0.000 0.296 502 I C 0.794 176.947 176.117 0.059 0.000 0.987 502 I CA -0.608 60.698 61.300 0.010 0.000 1.180 502 I CB 1.900 39.732 38.000 -0.281 0.000 1.340 502 I HN 0.144 nan 8.210 nan 0.000 0.455 503 H N 5.843 124.931 119.070 0.031 0.000 2.316 503 H HA 0.315 4.871 4.556 0.000 0.000 0.314 503 H C 0.183 175.632 175.328 0.202 0.000 1.057 503 H CA 0.079 56.195 56.048 0.113 0.000 1.402 503 H CB 0.726 30.561 29.762 0.122 0.000 1.443 503 H HN 0.689 nan 8.280 nan 0.000 0.559 504 K N 0.738 121.231 120.400 0.155 0.000 2.532 504 K HA 0.365 4.685 4.320 0.000 0.000 0.265 504 K C -1.888 174.857 176.600 0.240 0.000 0.948 504 K CA -0.734 55.669 56.287 0.195 0.000 0.842 504 K CB 2.721 35.160 32.500 -0.102 0.000 1.392 504 K HN 0.144 nan 8.250 nan 0.000 0.436 505 V N 1.019 121.112 119.914 0.298 0.000 2.419 505 V HA 0.473 4.594 4.120 0.000 0.000 0.287 505 V C -0.285 175.993 176.094 0.306 0.000 1.017 505 V CA -0.953 61.470 62.300 0.206 0.000 0.844 505 V CB 0.820 32.730 31.823 0.145 0.000 1.011 505 V HN 0.511 nan 8.190 nan 0.000 0.429 506 V N 2.355 122.415 119.914 0.243 0.000 2.461 506 V HA 0.657 4.777 4.120 0.000 0.000 0.275 506 V C -0.046 176.208 176.094 0.267 0.000 1.047 506 V CA -0.093 62.373 62.300 0.277 0.000 0.955 506 V CB 0.554 32.513 31.823 0.227 0.000 0.988 506 V HN 0.585 nan 8.190 nan 0.000 0.471 507 F N 3.715 123.654 119.950 -0.018 0.000 2.403 507 F HA 0.402 4.929 4.527 0.000 0.000 0.320 507 F C 1.972 177.755 175.800 -0.029 0.000 1.176 507 F CA 0.015 57.986 58.000 -0.049 0.000 1.206 507 F CB 1.356 40.311 39.000 -0.075 0.000 1.235 507 F HN 0.787 nan 8.300 nan 0.000 0.565 508 S N -0.462 115.305 115.700 0.113 0.000 2.402 508 S HA -0.192 4.278 4.470 0.000 0.000 0.229 508 S C 0.884 175.537 174.600 0.088 0.000 1.021 508 S CA 1.055 59.295 58.200 0.067 0.000 0.974 508 S CB -0.928 62.288 63.200 0.027 0.000 0.800 508 S HN 0.707 nan 8.310 nan 0.000 0.484 509 D N 0.481 120.957 120.400 0.127 0.000 2.400 509 D HA 0.418 5.058 4.640 0.000 0.000 0.243 509 D C 1.306 177.645 176.300 0.065 0.000 1.184 509 D CA 0.432 54.487 54.000 0.091 0.000 0.853 509 D CB -0.466 40.393 40.800 0.098 0.000 0.944 509 D HN 0.480 nan 8.370 nan 0.000 0.501 510 G N -0.550 108.294 108.800 0.075 0.000 2.363 510 G HA2 -0.336 3.624 3.960 0.000 0.000 0.238 510 G HA3 -0.336 3.624 3.960 0.000 0.000 0.238 510 G C 0.701 175.609 174.900 0.013 0.000 1.062 510 G CA 0.188 45.312 45.100 0.041 0.000 0.629 510 G HN 0.460 nan 8.290 nan 0.000 0.514 511 S N 1.170 116.841 115.700 -0.048 0.000 2.589 511 S HA 0.527 4.997 4.470 0.000 0.000 0.265 511 S C 0.182 174.694 174.600 -0.146 0.000 1.342 511 S CA 0.632 58.718 58.200 -0.190 0.000 1.005 511 S CB 1.308 64.242 63.200 -0.443 0.000 0.909 511 S HN 0.986 nan 8.310 nan 0.000 0.555 512 E N 0.162 120.266 120.200 -0.161 0.000 2.367 512 E HA 0.621 4.971 4.350 0.000 0.000 0.273 512 E C -1.417 175.154 176.600 -0.047 0.000 0.903 512 E CA -1.145 55.254 56.400 -0.001 0.000 0.764 512 E CB 1.196 30.920 29.700 0.040 0.000 1.252 512 E HN 0.099 nan 8.360 nan 0.000 0.446 513 K N 1.962 122.443 120.400 0.134 0.000 2.502 513 K HA 0.236 4.556 4.320 0.000 0.000 0.254 513 K C -1.487 175.230 176.600 0.196 0.000 0.947 513 K CA -0.560 55.783 56.287 0.094 0.000 0.834 513 K CB 1.712 34.331 32.500 0.199 0.000 1.112 513 K HN 0.807 nan 8.250 nan 0.000 0.427 514 E N 3.455 123.683 120.200 0.047 0.000 2.249 514 E HA 0.274 4.624 4.350 0.000 0.000 0.280 514 E C -1.113 175.506 176.600 0.031 0.000 1.016 514 E CA -0.443 56.048 56.400 0.153 0.000 0.830 514 E CB 0.561 30.313 29.700 0.086 0.000 1.081 514 E HN 0.198 nan 8.360 nan 0.000 0.395 515 F N 3.100 123.125 119.950 0.126 0.000 2.361 515 F HA 0.259 4.786 4.527 0.000 0.000 0.364 515 F C -0.002 175.842 175.800 0.073 0.000 1.117 515 F CA -0.629 57.431 58.000 0.099 0.000 1.071 515 F CB 1.595 40.662 39.000 0.112 0.000 1.188 515 F HN 0.352 nan 8.300 nan 0.000 0.464 516 S N 2.176 117.938 115.700 0.103 0.000 2.472 516 S HA 0.717 5.187 4.470 0.000 0.000 0.303 516 S C -0.819 173.816 174.600 0.058 0.000 1.099 516 S CA -0.945 57.293 58.200 0.064 0.000 1.077 516 S CB 1.427 64.640 63.200 0.023 0.000 1.031 516 S HN 0.598 nan 8.310 nan 0.000 0.487 517 N N -0.083 118.643 118.700 0.042 0.000 2.342 517 N HA 0.545 5.285 4.740 0.000 0.000 0.293 517 N C -0.923 174.643 175.510 0.094 0.000 1.026 517 N CA -1.080 52.003 53.050 0.054 0.000 0.857 517 N CB 1.805 40.306 38.487 0.022 0.000 1.256 517 N HN 0.629 nan 8.380 nan 0.000 0.484 518 V N -0.409 119.569 119.914 0.107 0.000 2.349 518 V HA 0.820 4.940 4.120 0.000 0.000 0.284 518 V C 0.896 177.036 176.094 0.077 0.000 1.014 518 V CA -0.926 61.448 62.300 0.122 0.000 0.826 518 V CB 0.493 32.350 31.823 0.058 0.000 1.009 518 V HN 0.821 nan 8.190 nan 0.000 0.431 519 G N 3.808 112.641 108.800 0.054 0.000 2.732 519 G HA2 0.461 4.421 3.960 0.000 0.000 0.244 519 G HA3 0.461 4.421 3.960 0.000 0.000 0.244 519 G C -0.042 174.732 174.900 -0.211 0.000 1.226 519 G CA 0.222 45.101 45.100 -0.369 0.000 0.860 519 G HN 0.899 nan 8.290 nan 0.000 0.583 520 T N -0.395 114.037 114.554 -0.205 0.000 2.900 520 T HA 0.433 4.783 4.350 0.000 0.000 0.295 520 T C -0.031 174.601 174.700 -0.114 0.000 1.044 520 T CA -0.752 61.288 62.100 -0.101 0.000 0.995 520 T CB 1.874 70.724 68.868 -0.030 0.000 1.072 520 T HN 0.534 nan 8.240 nan 0.000 0.473 521 R N 1.447 121.898 120.500 -0.082 0.000 2.404 521 R HA 0.471 4.811 4.340 0.000 0.000 0.315 521 R C 0.842 177.086 176.300 -0.094 0.000 1.032 521 R CA 0.211 56.267 56.100 -0.073 0.000 0.992 521 R CB -0.189 30.091 30.300 -0.033 0.000 0.959 521 R HN 0.817 nan 8.270 nan 0.000 0.428 522 A N 5.463 128.202 122.820 -0.134 0.000 1.973 522 A HA 0.245 4.565 4.320 0.000 0.000 0.210 522 A C 0.525 177.964 177.584 -0.242 0.000 1.200 522 A CA 0.915 52.799 52.037 -0.255 0.000 0.707 522 A CB -0.017 18.788 19.000 -0.324 0.000 0.862 522 A HN 0.738 nan 8.150 nan 0.000 0.461 523 M N -2.150 117.406 119.600 -0.074 0.000 2.622 523 M HA 0.517 4.997 4.480 0.000 0.000 0.276 523 M C -1.624 174.728 176.300 0.087 0.000 1.265 523 M CA -0.832 54.520 55.300 0.086 0.000 0.850 523 M CB 1.357 34.091 32.600 0.222 0.000 1.720 523 M HN -0.138 nan 8.290 nan 0.000 0.465 524 K N 0.883 121.352 120.400 0.116 0.000 2.276 524 K HA 0.150 4.470 4.320 0.000 0.000 0.259 524 K C 0.662 177.323 176.600 0.101 0.000 1.001 524 K CA -0.266 56.078 56.287 0.096 0.000 0.927 524 K CB 0.911 33.470 32.500 0.098 0.000 0.969 524 K HN 0.648 nan 8.250 nan 0.000 0.490 525 E N 0.790 121.046 120.200 0.093 0.000 2.118 525 E HA -0.206 4.144 4.350 0.000 0.000 0.195 525 E C 1.951 178.634 176.600 0.137 0.000 0.992 525 E CA 2.043 58.511 56.400 0.114 0.000 0.804 525 E CB -0.182 29.577 29.700 0.099 0.000 0.741 525 E HN 0.793 nan 8.360 nan 0.000 0.458 526 T N -0.420 114.203 114.554 0.114 0.000 2.607 526 T HA -0.227 4.123 4.350 0.000 0.000 0.267 526 T C 2.133 176.902 174.700 0.116 0.000 1.049 526 T CA 2.092 64.264 62.100 0.120 0.000 1.162 526 T CB -1.040 67.882 68.868 0.089 0.000 0.863 526 T HN 0.010 nan 8.240 nan 0.000 0.424 527 T N 2.451 117.059 114.554 0.090 0.000 2.665 527 T HA -0.017 4.333 4.350 0.000 0.000 0.268 527 T C 2.501 177.229 174.700 0.047 0.000 1.035 527 T CA 1.600 63.735 62.100 0.059 0.000 1.151 527 T CB -1.032 67.891 68.868 0.092 0.000 0.862 527 T HN 0.645 nan 8.240 nan 0.000 0.438 528 A N 0.694 123.587 122.820 0.122 0.000 1.865 528 A HA -0.152 4.168 4.320 0.000 0.000 0.217 528 A C 2.130 179.695 177.584 -0.032 0.000 1.191 528 A CA 1.887 54.001 52.037 0.128 0.000 0.623 528 A CB -1.206 17.904 19.000 0.183 0.000 0.826 528 A HN 0.566 nan 8.150 nan 0.000 0.444 529 Y N 0.173 120.439 120.300 -0.057 0.000 2.128 529 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 529 Y C 2.432 178.237 175.900 -0.158 0.000 1.154 529 Y CA 2.167 60.207 58.100 -0.101 0.000 1.149 529 Y CB -0.349 38.104 38.460 -0.012 0.000 0.976 529 Y HN 0.289 nan 8.280 nan 0.000 0.505 530 M N -1.262 118.242 119.600 -0.159 0.000 2.117 530 M HA -0.266 4.214 4.480 0.000 0.000 0.262 530 M C 2.039 178.130 176.300 -0.348 0.000 1.065 530 M CA 1.468 56.626 55.300 -0.237 0.000 1.114 530 M CB -0.338 32.196 32.600 -0.111 0.000 1.361 530 M HN 0.293 nan 8.290 nan 0.000 0.408 531 M N -0.417 118.951 119.600 -0.388 0.000 2.159 531 M HA -0.111 4.369 4.480 0.000 0.000 0.263 531 M C 2.141 178.098 176.300 -0.571 0.000 1.063 531 M CA 1.680 56.652 55.300 -0.546 0.000 1.110 531 M CB -1.630 30.414 32.600 -0.927 0.000 1.374 531 M HN 0.255 nan 8.290 nan 0.000 0.411 532 T N 0.027 114.232 114.554 -0.583 0.000 2.746 532 T HA -0.159 4.191 4.350 0.000 0.000 0.267 532 T C 1.498 175.862 174.700 -0.559 0.000 1.039 532 T CA 1.781 63.524 62.100 -0.595 0.000 1.142 532 T CB -0.304 68.064 68.868 -0.834 0.000 0.866 532 T HN 0.358 nan 8.240 nan 0.000 0.444 533 D N 0.588 120.636 120.400 -0.586 0.000 2.117 533 D HA 0.007 4.647 4.640 0.000 0.000 0.198 533 D C 2.136 178.254 176.300 -0.303 0.000 0.982 533 D CA 0.936 54.667 54.000 -0.448 0.000 0.828 533 D CB -0.109 40.409 40.800 -0.470 0.000 0.967 533 D HN 0.289 nan 8.370 nan 0.000 0.464 534 M N -0.668 118.754 119.600 -0.296 0.000 2.175 534 M HA -0.087 4.393 4.480 0.000 0.000 0.264 534 M C 2.071 178.251 176.300 -0.201 0.000 1.063 534 M CA 1.037 56.203 55.300 -0.224 0.000 1.119 534 M CB -0.149 32.310 32.600 -0.235 0.000 1.377 534 M HN 0.148 nan 8.290 nan 0.000 0.415 535 M N -0.670 118.779 119.600 -0.251 0.000 2.492 535 M HA -0.113 4.367 4.480 0.000 0.000 0.262 535 M C 1.807 177.997 176.300 -0.182 0.000 1.090 535 M CA 1.097 56.271 55.300 -0.210 0.000 1.110 535 M CB -0.252 32.205 32.600 -0.239 0.000 1.407 535 M HN 0.166 nan 8.290 nan 0.000 0.470 536 K N -0.023 120.260 120.400 -0.195 0.000 2.211 536 K HA -0.101 4.219 4.320 0.000 0.000 0.203 536 K C 2.045 178.601 176.600 -0.074 0.000 1.050 536 K CA 1.756 57.971 56.287 -0.122 0.000 0.945 536 K CB -0.101 32.337 32.500 -0.104 0.000 0.732 536 K HN 0.406 nan 8.250 nan 0.000 0.451 537 T N -1.687 112.824 114.554 -0.071 0.000 2.995 537 T HA -0.038 4.312 4.350 0.000 0.000 0.269 537 T C 1.912 176.601 174.700 -0.017 0.000 1.091 537 T CA 0.668 62.764 62.100 -0.006 0.000 1.128 537 T CB -0.229 68.662 68.868 0.039 0.000 0.891 537 T HN -0.119 nan 8.240 nan 0.000 0.492 538 V N 1.856 121.743 119.914 -0.046 0.000 2.287 538 V HA -0.112 4.008 4.120 0.000 0.000 0.248 538 V C 2.698 178.783 176.094 -0.017 0.000 1.053 538 V CA 1.325 63.605 62.300 -0.034 0.000 1.027 538 V CB -0.739 31.056 31.823 -0.047 0.000 0.646 538 V HN 0.404 nan 8.190 nan 0.000 0.447 539 L N 0.478 121.699 121.223 -0.003 0.000 2.109 539 L HA -0.075 4.265 4.340 0.000 0.000 0.207 539 L C 2.624 179.367 176.870 -0.212 0.000 1.086 539 L CA 2.432 57.289 54.840 0.029 0.000 0.760 539 L CB -2.262 39.908 42.059 0.186 0.000 0.910 539 L HN 0.663 nan 8.230 nan 0.000 0.437 540 T N -1.295 113.029 114.554 -0.383 0.000 2.577 540 T HA -0.203 4.148 4.350 0.000 0.000 0.241 540 T C 1.596 175.916 174.700 -0.634 0.000 1.163 540 T CA 1.218 62.830 62.100 -0.813 0.000 1.401 540 T CB -0.958 67.302 68.868 -1.015 0.000 0.956 540 T HN 0.210 nan 8.240 nan 0.000 0.397 541 Y N 1.938 122.143 120.300 -0.159 0.000 2.461 541 Y HA 0.595 5.145 4.550 0.000 0.000 0.277 541 Y C 1.671 177.532 175.900 -0.066 0.000 1.182 541 Y CA -1.176 56.869 58.100 -0.092 0.000 1.276 541 Y CB -0.913 37.522 38.460 -0.041 0.000 1.087 541 Y HN 0.532 nan 8.280 nan 0.000 0.519 542 G N 0.461 109.286 108.800 0.043 0.000 2.582 542 G HA2 0.216 4.176 3.960 0.000 0.000 0.232 542 G HA3 0.216 4.176 3.960 0.000 0.000 0.232 542 G C 1.093 175.983 174.900 -0.016 0.000 1.458 542 G CA 0.220 45.323 45.100 0.005 0.000 1.062 542 G HN 0.240 nan 8.290 nan 0.000 0.566 543 T N -3.322 111.215 114.554 -0.027 0.000 3.043 543 T HA 0.145 4.495 4.350 0.000 0.000 0.263 543 T C 1.738 176.449 174.700 0.018 0.000 1.094 543 T CA 1.092 63.170 62.100 -0.035 0.000 1.127 543 T CB 0.107 68.933 68.868 -0.070 0.000 0.905 543 T HN 0.630 nan 8.240 nan 0.000 0.490 544 G N 0.844 109.688 108.800 0.073 0.000 3.562 544 G HA2 0.240 4.200 3.960 0.000 0.000 0.279 544 G HA3 0.240 4.200 3.960 0.000 0.000 0.279 544 G C 1.171 176.139 174.900 0.114 0.000 1.314 544 G CA -0.679 44.545 45.100 0.206 0.000 1.189 544 G HN 0.407 nan 8.290 nan 0.000 0.562 545 R N 0.045 120.563 120.500 0.031 0.000 2.120 545 R HA -0.038 4.302 4.340 0.000 0.000 0.234 545 R C 1.717 178.042 176.300 0.042 0.000 1.123 545 R CA 0.771 56.873 56.100 0.004 0.000 0.975 545 R CB 0.024 30.300 30.300 -0.040 0.000 0.866 545 R HN 0.201 nan 8.270 nan 0.000 0.446 546 N N 0.196 118.896 118.700 -0.000 0.000 2.571 546 N HA -0.046 4.694 4.740 0.000 0.000 0.189 546 N C 0.304 175.774 175.510 -0.067 0.000 1.154 546 N CA 0.709 53.741 53.050 -0.030 0.000 0.907 546 N CB 0.589 39.038 38.487 -0.063 0.000 0.977 546 N HN 0.194 nan 8.380 nan 0.000 0.449 547 A N -0.547 122.229 122.820 -0.074 0.000 2.606 547 A HA 0.105 4.425 4.320 0.000 0.000 0.290 547 A C -0.328 177.285 177.584 0.049 0.000 1.174 547 A CA -0.472 51.497 52.037 -0.114 0.000 0.958 547 A CB -0.065 18.600 19.000 -0.558 0.000 1.194 547 A HN 0.226 nan 8.150 nan 0.000 0.526 548 Y N 0.395 120.659 120.300 -0.060 0.000 2.308 548 Y HA 0.636 5.186 4.550 0.000 0.000 0.329 548 Y C -0.778 175.056 175.900 -0.109 0.000 1.111 548 Y CA -0.935 57.124 58.100 -0.069 0.000 1.179 548 Y CB 0.629 39.044 38.460 -0.075 0.000 1.201 548 Y HN 0.136 nan 8.280 nan 0.000 0.483 549 L N 7.079 127.678 121.223 -1.040 0.000 2.406 549 L HA 0.454 4.794 4.340 0.000 0.000 0.270 549 L C 0.822 176.947 176.870 -1.241 0.000 0.982 549 L CA -0.603 53.608 54.840 -1.049 0.000 0.843 549 L CB 1.799 43.268 42.059 -0.984 0.000 1.225 549 L HN 0.880 nan 8.230 nan 0.000 0.412 550 A N 4.765 127.016 122.820 -0.948 0.000 1.940 550 A HA -0.153 4.167 4.320 0.000 0.000 0.219 550 A C 1.738 179.229 177.584 -0.155 0.000 1.176 550 A CA 1.728 53.529 52.037 -0.392 0.000 0.631 550 A CB -0.405 18.577 19.000 -0.030 0.000 0.814 550 A HN 0.960 nan 8.150 nan 0.000 0.446 551 W N -1.889 119.324 121.300 -0.144 0.000 2.770 551 W HA 0.374 5.034 4.660 -0.000 0.000 0.256 551 W C 0.112 176.595 176.519 -0.060 0.000 1.291 551 W CA -0.237 57.063 57.345 -0.074 0.000 1.396 551 W CB -0.645 28.778 29.460 -0.062 0.000 1.114 551 W HN 0.238 nan 8.180 nan 0.000 0.637 552 L N 5.026 125.817 121.223 -0.720 0.000 2.264 552 L HA 0.440 4.780 4.340 0.000 0.000 0.287 552 L C -2.341 174.375 176.870 -0.257 0.000 1.039 552 L CA -2.884 51.602 54.840 -0.590 0.000 0.829 552 L CB 0.691 42.065 42.059 -1.142 0.000 1.211 552 L HN -0.314 nan 8.230 nan 0.000 0.427 553 P HA 0.098 nan 4.420 nan 0.000 0.263 553 P C -1.183 176.222 177.300 0.175 0.000 1.601 553 P CA -0.092 63.044 63.100 0.061 0.000 1.161 553 P CB 0.077 31.816 31.700 0.066 0.000 1.730 554 Q N 2.370 122.265 119.800 0.157 0.000 2.712 554 Q HA 0.877 5.217 4.340 0.000 0.000 0.267 554 Q C -1.510 174.528 176.000 0.065 0.000 1.062 554 Q CA -1.361 54.567 55.803 0.209 0.000 0.888 554 Q CB 2.121 30.942 28.738 0.138 0.000 1.374 554 Q HN 0.212 nan 8.270 nan 0.000 0.498 555 A N -0.511 122.170 122.820 -0.231 0.000 2.540 555 A HA 0.803 5.123 4.320 0.000 0.000 0.297 555 A C -0.865 176.411 177.584 -0.514 0.000 1.056 555 A CA 0.049 51.824 52.037 -0.436 0.000 0.700 555 A CB 1.771 20.351 19.000 -0.700 0.000 1.280 555 A HN 0.993 nan 8.150 nan 0.000 0.398 556 G N 0.148 108.807 108.800 -0.235 0.000 2.749 556 G HA2 0.692 4.652 3.960 0.000 0.000 0.300 556 G HA3 0.692 4.652 3.960 0.000 0.000 0.300 556 G C -1.535 173.228 174.900 -0.228 0.000 1.352 556 G CA -0.609 44.359 45.100 -0.219 0.000 0.789 556 G HN 0.937 nan 8.290 nan 0.000 0.509 557 K N 0.033 120.160 120.400 -0.454 0.000 2.525 557 K HA 0.633 4.953 4.320 0.000 0.000 0.254 557 K C -0.159 176.085 176.600 -0.592 0.000 0.934 557 K CA -0.330 55.773 56.287 -0.306 0.000 0.802 557 K CB 1.598 34.121 32.500 0.039 0.000 1.295 557 K HN 0.891 nan 8.250 nan 0.000 0.433 558 T N -0.176 114.190 114.554 -0.314 0.000 2.934 558 T HA 0.860 5.210 4.350 0.000 0.000 0.283 558 T C 0.277 174.932 174.700 -0.074 0.000 1.005 558 T CA -0.561 61.435 62.100 -0.173 0.000 1.041 558 T CB 1.573 70.455 68.868 0.022 0.000 1.042 558 T HN 0.622 nan 8.240 nan 0.000 0.505 559 G N 0.061 108.847 108.800 -0.023 0.000 2.696 559 G HA2 0.613 4.573 3.960 0.000 0.000 0.295 559 G HA3 0.613 4.573 3.960 0.000 0.000 0.295 559 G C -1.292 173.607 174.900 -0.001 0.000 1.398 559 G CA -0.779 44.329 45.100 0.013 0.000 0.920 559 G HN 0.864 nan 8.290 nan 0.000 0.492 560 T N 0.341 114.903 114.554 0.013 0.000 2.933 560 T HA 0.687 5.037 4.350 0.000 0.000 0.305 560 T C 0.197 174.899 174.700 0.004 0.000 1.092 560 T CA -0.399 61.698 62.100 -0.006 0.000 1.008 560 T CB 1.678 70.566 68.868 0.033 0.000 1.102 560 T HN 1.032 nan 8.240 nan 0.000 0.469 561 S N 2.300 117.970 115.700 -0.051 0.000 2.758 561 S HA 0.866 5.336 4.470 0.000 0.000 0.292 561 S C -0.339 174.183 174.600 -0.130 0.000 1.131 561 S CA -0.828 57.343 58.200 -0.050 0.000 0.997 561 S CB 0.978 64.145 63.200 -0.055 0.000 1.111 561 S HN 0.867 nan 8.310 nan 0.000 0.552 562 N N -1.972 116.649 118.700 -0.131 0.000 2.774 562 N HA 0.437 5.177 4.740 0.000 0.000 0.264 562 N C -1.864 173.519 175.510 -0.212 0.000 1.415 562 N CA -0.980 51.950 53.050 -0.201 0.000 0.815 562 N CB 0.153 38.630 38.487 -0.016 0.000 1.514 562 N HN 0.668 nan 8.380 nan 0.000 0.523 563 Y N -0.861 119.447 120.300 0.013 0.000 2.298 563 Y HA 0.174 4.724 4.550 0.000 0.000 0.329 563 Y C 2.192 178.109 175.900 0.029 0.000 1.293 563 Y CA -0.097 58.011 58.100 0.013 0.000 1.388 563 Y CB 1.205 39.667 38.460 0.003 0.000 1.309 563 Y HN 0.806 nan 8.280 nan 0.000 0.544 564 T N -1.867 112.821 114.554 0.223 0.000 2.564 564 T HA -0.179 4.171 4.350 0.000 0.000 0.259 564 T C 0.861 175.632 174.700 0.119 0.000 1.087 564 T CA 2.360 64.535 62.100 0.126 0.000 1.184 564 T CB -0.206 68.716 68.868 0.089 0.000 0.864 564 T HN 0.908 nan 8.240 nan 0.000 0.403 565 D N -1.552 118.915 120.400 0.112 0.000 3.877 565 D HA -0.112 4.528 4.640 0.000 0.000 0.447 565 D C 1.263 177.606 176.300 0.072 0.000 0.389 565 D CA 0.611 54.665 54.000 0.090 0.000 0.865 565 D CB -1.146 39.703 40.800 0.081 0.000 1.491 565 D HN 0.244 nan 8.370 nan 0.000 0.192 566 E N 1.314 121.559 120.200 0.075 0.000 2.158 566 E HA -0.098 4.252 4.350 0.000 0.000 0.191 566 E C 1.335 178.015 176.600 0.133 0.000 0.982 566 E CA 1.153 57.602 56.400 0.082 0.000 0.823 566 E CB 0.101 29.847 29.700 0.076 0.000 0.766 566 E HN 0.540 nan 8.360 nan 0.000 0.468 567 E N 0.220 120.485 120.200 0.109 0.000 2.106 567 E HA -0.095 4.255 4.350 0.000 0.000 0.192 567 E C 2.263 178.860 176.600 -0.006 0.000 0.984 567 E CA 0.981 57.425 56.400 0.073 0.000 0.806 567 E CB 0.012 29.686 29.700 -0.044 0.000 0.750 567 E HN 0.329 nan 8.360 nan 0.000 0.458 568 I N 0.913 121.485 120.570 0.004 0.000 2.202 568 I HA -0.213 3.957 4.170 0.000 0.000 0.242 568 I C 1.692 177.797 176.117 -0.020 0.000 1.091 568 I CA 1.207 62.496 61.300 -0.018 0.000 1.368 568 I CB -0.192 37.836 38.000 0.046 0.000 1.058 568 I HN 0.006 nan 8.210 nan 0.000 0.410 569 E N 0.643 120.844 120.200 0.001 0.000 2.494 569 E HA -0.056 4.294 4.350 0.000 0.000 0.193 569 E C 0.418 176.978 176.600 -0.067 0.000 1.074 569 E CA 0.314 56.702 56.400 -0.021 0.000 0.867 569 E CB 0.101 29.799 29.700 -0.003 0.000 0.924 569 E HN 0.491 nan 8.360 nan 0.000 0.502 570 N N -1.722 116.915 118.700 -0.105 0.000 1.941 570 N HA 0.071 4.811 4.740 0.000 0.000 0.229 570 N C 0.265 175.394 175.510 -0.635 0.000 1.397 570 N CA 0.057 52.909 53.050 -0.331 0.000 0.824 570 N CB 0.739 38.997 38.487 -0.382 0.000 1.083 570 N HN 0.103 nan 8.380 nan 0.000 0.488 571 H N -1.222 117.771 119.070 -0.128 0.000 3.540 571 H HA 0.346 4.902 4.556 0.000 0.000 0.259 571 H C -0.576 174.629 175.328 -0.204 0.000 1.197 571 H CA -0.162 55.791 56.048 -0.160 0.000 1.136 571 H CB 1.719 31.369 29.762 -0.187 0.000 1.605 571 H HN -0.018 nan 8.280 nan 0.000 0.657 572 I N 2.011 122.512 120.570 -0.116 0.000 2.339 572 I HA 0.119 4.289 4.170 0.000 0.000 0.290 572 I C 1.174 177.243 176.117 -0.081 0.000 0.994 572 I CA -0.124 61.095 61.300 -0.135 0.000 1.191 572 I CB 2.200 40.096 38.000 -0.174 0.000 1.343 572 I HN -0.019 nan 8.210 nan 0.000 0.458 573 K N 3.672 124.032 120.400 -0.066 0.000 2.065 573 K HA 0.057 4.377 4.320 0.000 0.000 0.211 573 K C 0.585 177.170 176.600 -0.026 0.000 1.025 573 K CA 0.679 56.939 56.287 -0.046 0.000 0.948 573 K CB -0.116 32.358 32.500 -0.044 0.000 0.798 573 K HN 0.723 nan 8.250 nan 0.000 0.450 574 T N 0.105 114.648 114.554 -0.018 0.000 2.934 574 T HA -0.057 4.293 4.350 0.000 0.000 0.321 574 T C 0.715 175.425 174.700 0.016 0.000 1.080 574 T CA 0.308 62.410 62.100 0.002 0.000 1.132 574 T CB 0.752 69.626 68.868 0.010 0.000 1.039 574 T HN 0.367 nan 8.240 nan 0.000 0.543 575 S N 1.619 117.336 115.700 0.029 0.000 2.614 575 S HA 0.177 4.647 4.470 0.000 0.000 0.230 575 S C 0.611 175.256 174.600 0.074 0.000 0.952 575 S CA -0.748 57.479 58.200 0.044 0.000 0.949 575 S CB -0.215 63.006 63.200 0.036 0.000 0.786 575 S HN 0.781 nan 8.310 nan 0.000 0.478 576 Q N 0.511 120.357 119.800 0.076 0.000 2.414 576 Q HA 0.332 4.672 4.340 0.000 0.000 0.206 576 Q C -0.782 175.322 176.000 0.174 0.000 1.058 576 Q CA -0.532 55.341 55.803 0.117 0.000 1.025 576 Q CB 0.422 29.215 28.738 0.091 0.000 1.196 576 Q HN 0.492 nan 8.270 nan 0.000 0.586 577 F N 1.225 121.214 119.950 0.064 0.000 2.445 577 F HA 0.290 4.817 4.527 0.000 0.000 0.359 577 F C -0.736 175.103 175.800 0.066 0.000 1.101 577 F CA -0.256 57.789 58.000 0.076 0.000 1.177 577 F CB 0.361 39.398 39.000 0.062 0.000 1.110 577 F HN 0.069 nan 8.300 nan 0.000 0.522 578 V N 4.378 123.990 119.914 -0.503 0.000 3.046 578 V HA 0.951 5.071 4.120 0.000 0.000 0.316 578 V C -0.726 175.041 176.094 -0.545 0.000 1.104 578 V CA -0.623 61.473 62.300 -0.339 0.000 1.006 578 V CB 1.822 33.642 31.823 -0.005 0.000 1.058 578 V HN 1.035 nan 8.190 nan 0.000 0.440 579 A N 2.528 125.156 122.820 -0.320 0.000 2.547 579 A HA 0.670 4.990 4.320 0.000 0.000 0.300 579 A C -2.632 174.743 177.584 -0.347 0.000 1.061 579 A CA -0.691 51.076 52.037 -0.450 0.000 0.808 579 A CB 1.600 20.347 19.000 -0.422 0.000 1.304 579 A HN 0.518 nan 8.150 nan 0.000 0.393 580 P HA 0.053 nan 4.420 nan 0.000 0.230 580 P C -0.321 176.932 177.300 -0.079 0.000 1.158 580 P CA 1.219 64.172 63.100 -0.245 0.000 0.769 580 P CB 0.024 31.500 31.700 -0.373 0.000 0.807 581 D N -1.285 119.029 120.400 -0.144 0.000 2.886 581 D HA 0.352 4.992 4.640 0.000 0.000 0.216 581 D C -1.268 174.922 176.300 -0.184 0.000 1.256 581 D CA -0.357 53.574 54.000 -0.114 0.000 0.844 581 D CB 1.483 42.302 40.800 0.031 0.000 1.669 581 D HN -0.248 nan 8.370 nan 0.000 0.513 582 E N 1.660 121.691 120.200 -0.281 0.000 2.234 582 E HA 0.726 5.076 4.350 0.000 0.000 0.266 582 E C -1.766 174.676 176.600 -0.263 0.000 0.877 582 E CA -0.503 55.766 56.400 -0.218 0.000 0.758 582 E CB 0.992 30.568 29.700 -0.206 0.000 1.170 582 E HN 0.399 nan 8.360 nan 0.000 0.415 583 L N 3.129 124.263 121.223 -0.148 0.000 2.303 583 L HA 0.748 5.088 4.340 0.000 0.000 0.256 583 L C -1.127 175.781 176.870 0.063 0.000 1.034 583 L CA -0.972 53.791 54.840 -0.129 0.000 0.832 583 L CB 1.499 43.435 42.059 -0.205 0.000 1.403 583 L HN 0.567 nan 8.230 nan 0.000 0.419 584 F N 0.384 120.318 119.950 -0.027 0.000 2.622 584 F HA 0.697 5.224 4.527 0.000 0.000 0.318 584 F C -1.200 174.589 175.800 -0.018 0.000 1.135 584 F CA -0.519 57.447 58.000 -0.058 0.000 1.015 584 F CB 1.908 40.832 39.000 -0.128 0.000 1.275 584 F HN 0.415 nan 8.300 nan 0.000 0.457 585 A N 4.173 126.690 122.820 -0.506 0.000 2.943 585 A HA 0.695 5.015 4.320 0.000 0.000 0.327 585 A C -0.296 177.119 177.584 -0.282 0.000 1.141 585 A CA -0.021 51.815 52.037 -0.334 0.000 0.773 585 A CB -0.034 18.497 19.000 -0.781 0.000 1.143 585 A HN 1.044 nan 8.150 nan 0.000 0.463 586 G N 0.344 109.039 108.800 -0.175 0.000 2.488 586 G HA2 0.687 4.647 3.960 0.000 0.000 0.318 586 G HA3 0.687 4.647 3.960 0.000 0.000 0.318 586 G C -0.691 174.514 174.900 0.508 0.000 1.188 586 G CA -0.574 44.510 45.100 -0.027 0.000 0.944 586 G HN 1.307 nan 8.290 nan 0.000 0.495 587 Y N -1.890 118.693 120.300 0.472 0.000 2.624 587 Y HA 0.749 5.299 4.550 0.000 0.000 0.334 587 Y C -0.051 176.145 175.900 0.493 0.000 1.155 587 Y CA -0.853 57.538 58.100 0.485 0.000 1.046 587 Y CB 0.945 39.666 38.460 0.436 0.000 1.316 587 Y HN 0.866 nan 8.280 nan 0.000 0.457 588 T N -1.439 113.492 114.554 0.628 0.000 2.768 588 T HA 0.410 4.760 4.350 0.000 0.000 0.268 588 T C 0.495 175.456 174.700 0.434 0.000 0.969 588 T CA -0.677 61.698 62.100 0.458 0.000 1.008 588 T CB 1.590 70.581 68.868 0.205 0.000 1.371 588 T HN 0.767 nan 8.240 nan 0.000 0.587 589 R N 0.228 120.708 120.500 -0.034 0.000 2.316 589 R HA 0.209 4.549 4.340 0.000 0.000 0.202 589 R C 1.409 177.645 176.300 -0.107 0.000 1.029 589 R CA 1.145 57.097 56.100 -0.247 0.000 1.018 589 R CB -0.213 29.760 30.300 -0.545 0.000 0.888 589 R HN 0.460 nan 8.270 nan 0.000 0.471 590 K N -2.056 118.274 120.400 -0.116 0.000 2.412 590 K HA 0.154 4.474 4.320 0.000 0.000 0.201 590 K C -0.374 175.973 176.600 -0.422 0.000 1.275 590 K CA 0.630 56.694 56.287 -0.371 0.000 0.910 590 K CB 0.476 32.576 32.500 -0.665 0.000 1.346 590 K HN 0.014 nan 8.250 nan 0.000 0.490 591 Y N 0.879 121.278 120.300 0.164 0.000 2.331 591 Y HA 0.349 4.899 4.550 0.000 0.000 0.334 591 Y C 0.125 176.199 175.900 0.290 0.000 0.960 591 Y CA -0.895 57.316 58.100 0.184 0.000 1.130 591 Y CB 2.147 40.690 38.460 0.138 0.000 1.164 591 Y HN -0.182 nan 8.280 nan 0.000 0.458 592 S N 5.199 121.162 115.700 0.438 0.000 2.525 592 S HA 0.608 5.078 4.470 0.000 0.000 0.278 592 S C -0.617 174.229 174.600 0.410 0.000 1.234 592 S CA -0.522 57.947 58.200 0.448 0.000 1.058 592 S CB 0.372 63.760 63.200 0.313 0.000 0.983 592 S HN 0.748 nan 8.310 nan 0.000 0.495 593 M N 4.717 124.604 119.600 0.477 0.000 2.224 593 M HA 0.586 5.066 4.480 0.000 0.000 0.281 593 M C -1.430 175.110 176.300 0.400 0.000 1.025 593 M CA -0.539 55.027 55.300 0.443 0.000 0.954 593 M CB 1.631 34.551 32.600 0.534 0.000 1.639 593 M HN 0.718 nan 8.290 nan 0.000 0.461 594 A N 4.789 127.800 122.820 0.317 0.000 2.303 594 A HA 0.763 5.083 4.320 0.000 0.000 0.320 594 A C -1.247 176.630 177.584 0.489 0.000 1.192 594 A CA -0.559 51.678 52.037 0.333 0.000 0.821 594 A CB 1.062 20.154 19.000 0.152 0.000 1.188 594 A HN 0.606 nan 8.150 nan 0.000 0.492 595 V N 2.147 122.352 119.914 0.485 0.000 2.495 595 V HA 0.519 4.639 4.120 0.000 0.000 0.298 595 V C -0.697 175.484 176.094 0.145 0.000 1.031 595 V CA -0.498 62.011 62.300 0.349 0.000 0.871 595 V CB 1.495 33.478 31.823 0.267 0.000 0.988 595 V HN 0.968 nan 8.190 nan 0.000 0.432 596 W N 4.720 125.949 121.300 -0.118 0.000 2.666 596 W HA 0.769 5.429 4.660 0.000 0.000 0.334 596 W C -0.255 176.105 176.519 -0.266 0.000 1.051 596 W CA -0.329 56.771 57.345 -0.409 0.000 1.224 596 W CB 1.934 31.122 29.460 -0.453 0.000 1.405 596 W HN 0.697 nan 8.180 nan 0.000 0.513 597 T N 2.783 116.440 114.554 -1.494 0.000 2.952 597 T HA 0.865 5.215 4.350 0.000 0.000 0.305 597 T C -0.493 173.248 174.700 -1.598 0.000 1.064 597 T CA -0.183 61.038 62.100 -1.464 0.000 1.008 597 T CB 1.257 69.686 68.868 -0.731 0.000 1.078 597 T HN 1.377 nan 8.240 nan 0.000 0.459 598 G N 0.942 108.863 108.800 -1.465 0.000 2.322 598 G HA2 0.479 4.439 3.960 0.000 0.000 0.295 598 G HA3 0.479 4.439 3.960 0.000 0.000 0.295 598 G C -2.179 172.413 174.900 -0.514 0.000 1.369 598 G CA -0.968 43.713 45.100 -0.699 0.000 0.821 598 G HN 0.683 nan 8.290 nan 0.000 0.536 599 Y N 0.382 120.662 120.300 -0.034 0.000 2.354 599 Y HA 0.462 5.012 4.550 0.000 0.000 0.322 599 Y C 2.084 178.084 175.900 0.168 0.000 1.253 599 Y CA 0.404 58.531 58.100 0.044 0.000 1.272 599 Y CB 1.889 40.369 38.460 0.032 0.000 1.255 599 Y HN 0.453 nan 8.280 nan 0.000 0.500 600 S N 0.526 116.397 115.700 0.286 0.000 2.387 600 S HA -0.237 4.233 4.470 0.000 0.000 0.230 600 S C 0.529 175.248 174.600 0.198 0.000 1.035 600 S CA 1.595 59.933 58.200 0.230 0.000 1.014 600 S CB -0.469 62.830 63.200 0.165 0.000 0.836 600 S HN 0.658 nan 8.310 nan 0.000 0.466 601 N N 0.791 119.611 118.700 0.198 0.000 2.469 601 N HA 0.183 4.923 4.740 0.000 0.000 0.253 601 N C 0.741 176.353 175.510 0.171 0.000 0.970 601 N CA -0.809 52.325 53.050 0.141 0.000 0.940 601 N CB 0.776 39.316 38.487 0.088 0.000 1.128 601 N HN 0.183 nan 8.380 nan 0.000 0.503 602 R N 3.089 123.692 120.500 0.171 0.000 2.261 602 R HA -0.104 4.236 4.340 0.000 0.000 0.236 602 R C 0.653 177.101 176.300 0.248 0.000 1.141 602 R CA 1.201 57.431 56.100 0.216 0.000 1.001 602 R CB -0.537 29.874 30.300 0.186 0.000 0.866 602 R HN 0.530 nan 8.270 nan 0.000 0.468 603 L N 0.972 122.260 121.223 0.109 0.000 2.376 603 L HA 0.024 4.364 4.340 0.000 0.000 0.219 603 L C 0.427 177.285 176.870 -0.020 0.000 1.133 603 L CA 0.511 55.348 54.840 -0.005 0.000 0.816 603 L CB -0.111 41.896 42.059 -0.087 0.000 0.933 603 L HN 0.112 nan 8.230 nan 0.000 0.449 604 T N 2.867 117.421 114.554 0.000 0.000 2.727 604 T HA 0.232 4.582 4.350 0.000 0.000 0.298 604 T C -2.150 172.492 174.700 -0.097 0.000 0.942 604 T CA -1.138 60.868 62.100 -0.156 0.000 0.997 604 T CB 1.118 69.793 68.868 -0.322 0.000 0.917 604 T HN 0.007 nan 8.240 nan 0.000 0.487 605 P HA 0.289 nan 4.420 nan 0.000 0.274 605 P C -0.751 176.585 177.300 0.059 0.000 1.256 605 P CA -0.570 62.580 63.100 0.083 0.000 0.795 605 P CB 0.993 32.741 31.700 0.080 0.000 1.038 606 L N 0.614 121.907 121.223 0.116 0.000 2.307 606 L HA 0.579 4.919 4.340 0.000 0.000 0.284 606 L C 0.178 177.071 176.870 0.038 0.000 1.023 606 L CA -0.941 53.983 54.840 0.140 0.000 0.810 606 L CB 1.712 43.792 42.059 0.035 0.000 1.231 606 L HN 0.180 nan 8.230 nan 0.000 0.423 607 V N 0.053 119.998 119.914 0.051 0.000 3.167 607 V HA 0.726 4.846 4.120 0.000 0.000 0.310 607 V C 0.884 177.007 176.094 0.048 0.000 1.207 607 V CA -0.105 62.220 62.300 0.041 0.000 1.059 607 V CB 1.147 32.991 31.823 0.034 0.000 1.079 607 V HN 0.947 nan 8.190 nan 0.000 0.446 608 G N 1.595 110.432 108.800 0.061 0.000 2.674 608 G HA2 -0.409 3.551 3.960 0.000 0.000 0.375 608 G HA3 -0.409 3.551 3.960 0.000 0.000 0.375 608 G C 0.937 175.848 174.900 0.018 0.000 1.175 608 G CA 1.461 46.587 45.100 0.044 0.000 0.925 608 G HN 0.896 nan 8.290 nan 0.000 0.606 609 N N 1.547 120.249 118.700 0.004 0.000 2.609 609 N HA 0.135 4.876 4.740 0.000 0.000 0.190 609 N C 2.198 177.679 175.510 -0.048 0.000 1.157 609 N CA 1.675 54.710 53.050 -0.024 0.000 0.918 609 N CB -0.140 38.333 38.487 -0.023 0.000 0.978 609 N HN 0.940 nan 8.380 nan 0.000 0.448 610 G N 0.278 109.065 108.800 -0.023 0.000 2.494 610 G HA2 0.001 3.961 3.960 0.000 0.000 0.216 610 G HA3 0.001 3.961 3.960 0.000 0.000 0.216 610 G C 1.260 176.107 174.900 -0.088 0.000 1.140 610 G CA 0.085 45.159 45.100 -0.044 0.000 0.801 610 G HN 0.446 nan 8.290 nan 0.000 0.536 611 L N 1.493 122.685 121.223 -0.052 0.000 2.376 611 L HA 0.005 4.345 4.340 0.000 0.000 0.219 611 L C 2.932 179.753 176.870 -0.082 0.000 1.133 611 L CA 1.423 56.229 54.840 -0.057 0.000 0.816 611 L CB -0.277 41.792 42.059 0.016 0.000 0.933 611 L HN 0.330 nan 8.230 nan 0.000 0.449 612 T N -4.897 109.601 114.554 -0.093 0.000 3.067 612 T HA 0.015 4.366 4.350 0.000 0.000 0.257 612 T C 1.753 176.357 174.700 -0.159 0.000 1.105 612 T CA 0.199 62.234 62.100 -0.109 0.000 1.104 612 T CB -0.208 68.604 68.868 -0.093 0.000 0.925 612 T HN 0.041 nan 8.240 nan 0.000 0.498 613 V N 2.102 121.890 119.914 -0.209 0.000 2.392 613 V HA -0.154 3.966 4.120 0.000 0.000 0.249 613 V C 3.189 179.140 176.094 -0.238 0.000 1.059 613 V CA 1.694 63.820 62.300 -0.289 0.000 1.051 613 V CB -1.432 30.169 31.823 -0.369 0.000 0.658 613 V HN 0.672 nan 8.190 nan 0.000 0.455 614 A N -0.027 122.676 122.820 -0.195 0.000 1.902 614 A HA -0.108 4.212 4.320 0.000 0.000 0.217 614 A C 2.424 179.941 177.584 -0.112 0.000 1.181 614 A CA 2.169 54.130 52.037 -0.127 0.000 0.623 614 A CB -0.707 18.243 19.000 -0.084 0.000 0.818 614 A HN 0.569 nan 8.150 nan 0.000 0.443 615 A N -0.145 122.557 122.820 -0.197 0.000 1.841 615 A HA -0.108 4.212 4.320 0.000 0.000 0.214 615 A C 2.086 179.527 177.584 -0.238 0.000 1.195 615 A CA 1.761 53.548 52.037 -0.416 0.000 0.611 615 A CB -0.539 18.271 19.000 -0.317 0.000 0.835 615 A HN 0.506 nan 8.150 nan 0.000 0.443 616 K N -0.345 119.956 120.400 -0.165 0.000 2.000 616 K HA -0.168 4.152 4.320 0.000 0.000 0.218 616 K C 1.837 178.396 176.600 -0.068 0.000 1.053 616 K CA 1.831 58.050 56.287 -0.115 0.000 0.946 616 K CB -0.775 31.640 32.500 -0.143 0.000 0.723 616 K HN 0.243 nan 8.250 nan 0.000 0.446 617 V N 0.749 120.615 119.914 -0.079 0.000 2.313 617 V HA -0.324 3.796 4.120 0.000 0.000 0.253 617 V C 2.148 178.280 176.094 0.064 0.000 1.070 617 V CA 2.197 64.499 62.300 0.002 0.000 1.057 617 V CB -0.653 31.160 31.823 -0.017 0.000 0.653 617 V HN 0.324 nan 8.190 nan 0.000 0.450 618 Y N 0.999 121.258 120.300 -0.068 0.000 2.163 618 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 618 Y C 2.763 178.636 175.900 -0.045 0.000 1.136 618 Y CA 2.249 60.322 58.100 -0.045 0.000 1.147 618 Y CB -0.319 38.016 38.460 -0.208 0.000 0.987 618 Y HN 0.103 nan 8.280 nan 0.000 0.509 619 R N -0.215 120.207 120.500 -0.130 0.000 2.088 619 R HA -0.197 4.143 4.340 0.000 0.000 0.232 619 R C 2.686 178.927 176.300 -0.098 0.000 1.136 619 R CA 1.871 57.878 56.100 -0.155 0.000 0.926 619 R CB -0.989 29.271 30.300 -0.067 0.000 0.837 619 R HN 0.396 nan 8.270 nan 0.000 0.429 620 S N 0.063 115.767 115.700 0.006 0.000 2.404 620 S HA -0.298 4.172 4.470 0.000 0.000 0.230 620 S C 1.921 176.623 174.600 0.170 0.000 1.046 620 S CA 2.089 60.369 58.200 0.133 0.000 1.135 620 S CB -0.432 62.877 63.200 0.181 0.000 1.056 620 S HN 0.426 nan 8.310 nan 0.000 0.426 621 M N 0.587 120.262 119.600 0.125 0.000 2.088 621 M HA -0.087 4.393 4.480 0.000 0.000 0.256 621 M C 2.082 178.440 176.300 0.096 0.000 1.071 621 M CA 2.068 57.467 55.300 0.166 0.000 1.097 621 M CB -0.654 32.023 32.600 0.128 0.000 1.315 621 M HN 0.457 nan 8.290 nan 0.000 0.406 622 M N -0.550 118.967 119.600 -0.137 0.000 2.279 622 M HA -0.137 4.343 4.480 0.000 0.000 0.264 622 M C 1.839 178.135 176.300 -0.006 0.000 1.062 622 M CA 1.718 56.912 55.300 -0.177 0.000 1.099 622 M CB -0.722 31.531 32.600 -0.578 0.000 1.394 622 M HN 0.388 nan 8.290 nan 0.000 0.426 623 T N -0.805 113.793 114.554 0.073 0.000 2.545 623 T HA -0.220 4.130 4.350 0.000 0.000 0.261 623 T C 1.424 176.287 174.700 0.272 0.000 1.097 623 T CA 1.970 64.235 62.100 0.275 0.000 1.189 623 T CB -0.717 68.329 68.868 0.298 0.000 0.863 623 T HN 0.511 nan 8.240 nan 0.000 0.405 624 Y N 1.931 122.298 120.300 0.112 0.000 2.062 624 Y HA -0.243 4.307 4.550 0.000 0.000 0.273 624 Y C 1.988 177.862 175.900 -0.043 0.000 1.206 624 Y CA 1.508 59.585 58.100 -0.039 0.000 1.125 624 Y CB -0.821 37.452 38.460 -0.311 0.000 0.951 624 Y HN 0.204 nan 8.280 nan 0.000 0.501 625 L N -0.739 120.380 121.223 -0.173 0.000 2.353 625 L HA -0.159 4.181 4.340 0.000 0.000 0.220 625 L C 1.647 178.517 176.870 0.000 0.000 1.133 625 L CA 1.487 56.207 54.840 -0.200 0.000 0.798 625 L CB -0.350 41.695 42.059 -0.024 0.000 0.922 625 L HN 0.168 nan 8.230 nan 0.000 0.445 626 S N -2.776 112.977 115.700 0.088 0.000 2.787 626 S HA -0.056 4.414 4.470 0.000 0.000 0.255 626 S C 1.449 176.205 174.600 0.261 0.000 1.051 626 S CA 0.003 58.325 58.200 0.204 0.000 1.124 626 S CB 0.805 64.154 63.200 0.249 0.000 1.104 626 S HN 0.239 nan 8.310 nan 0.000 0.623 627 E N 1.494 121.765 120.200 0.119 0.000 2.267 627 E HA -0.063 4.287 4.350 0.000 0.000 0.197 627 E C 1.460 177.967 176.600 -0.155 0.000 0.998 627 E CA 1.481 57.817 56.400 -0.107 0.000 0.830 627 E CB -0.472 29.174 29.700 -0.090 0.000 0.751 627 E HN 0.721 nan 8.360 nan 0.000 0.491 628 G N -0.862 107.890 108.800 -0.080 0.000 2.534 628 G HA2 0.175 4.135 3.960 0.000 0.000 0.224 628 G HA3 0.175 4.135 3.960 0.000 0.000 0.224 628 G C 1.268 176.151 174.900 -0.028 0.000 1.822 628 G CA 1.111 46.167 45.100 -0.074 0.000 0.805 628 G HN 0.759 nan 8.290 nan 0.000 0.649 629 S N 1.441 117.132 115.700 -0.015 0.000 4.147 629 S HA -0.400 4.070 4.470 0.000 0.000 0.538 629 S C 0.704 175.300 174.600 -0.008 0.000 1.017 629 S CA 2.284 60.483 58.200 -0.002 0.000 3.463 629 S CB -1.313 61.900 63.200 0.021 0.000 2.268 629 S HN 1.965 nan 8.310 nan 0.000 0.458 630 N N -1.317 117.389 118.700 0.009 0.000 3.838 630 N HA 0.122 4.862 4.740 0.000 0.000 0.111 630 N C -3.513 172.005 175.510 0.014 0.000 0.901 630 N CA -0.384 52.669 53.050 0.005 0.000 2.890 630 N CB -1.590 36.888 38.487 -0.016 0.000 1.389 630 N HN 0.452 nan 8.380 nan 0.000 0.789 631 P HA -0.141 nan 4.420 nan 0.000 0.224 631 P C -0.246 177.048 177.300 -0.010 0.000 1.015 631 P CA 1.299 64.436 63.100 0.061 0.000 0.910 631 P CB 0.028 31.844 31.700 0.193 0.000 0.849 632 E N 1.792 121.936 120.200 -0.093 0.000 2.227 632 E HA 0.301 4.651 4.350 0.000 0.000 0.268 632 E C -0.162 176.300 176.600 -0.230 0.000 0.990 632 E CA -0.808 55.509 56.400 -0.138 0.000 0.856 632 E CB 1.503 31.099 29.700 -0.173 0.000 1.159 632 E HN 0.380 nan 8.360 nan 0.000 0.401 633 D N -0.019 120.282 120.400 -0.165 0.000 2.506 633 D HA 0.263 4.903 4.640 0.000 0.000 0.254 633 D C -0.799 175.411 176.300 -0.150 0.000 1.089 633 D CA -0.505 53.430 54.000 -0.108 0.000 1.050 633 D CB 0.969 41.825 40.800 0.094 0.000 1.221 633 D HN 0.305 nan 8.370 nan 0.000 0.589 634 W N 0.768 122.161 121.300 0.154 0.000 2.359 634 W HA 0.311 4.971 4.660 -0.000 0.000 0.344 634 W C -0.057 176.595 176.519 0.221 0.000 1.170 634 W CA -0.542 56.934 57.345 0.218 0.000 1.296 634 W CB 0.889 30.535 29.460 0.311 0.000 1.197 634 W HN 0.182 nan 8.180 nan 0.000 0.618 635 N N 2.813 121.727 118.700 0.357 0.000 2.511 635 N HA 0.179 4.919 4.740 0.000 0.000 0.249 635 N C -0.427 174.995 175.510 -0.147 0.000 0.971 635 N CA -0.512 52.612 53.050 0.123 0.000 0.938 635 N CB 1.797 40.324 38.487 0.066 0.000 1.131 635 N HN 0.389 nan 8.380 nan 0.000 0.505 636 I N 4.213 124.511 120.570 -0.452 0.000 3.085 636 I HA -0.061 4.109 4.170 0.000 0.000 0.302 636 I C -1.529 174.303 176.117 -0.476 0.000 1.234 636 I CA -0.657 60.011 61.300 -1.054 0.000 1.396 636 I CB 0.373 38.042 38.000 -0.553 0.000 1.385 636 I HN 0.306 nan 8.210 nan 0.000 0.533 637 P HA 0.098 nan 4.420 nan 0.000 0.269 637 P C -0.540 176.719 177.300 -0.069 0.000 1.215 637 P CA -0.071 62.947 63.100 -0.137 0.000 0.780 637 P CB 0.382 32.049 31.700 -0.055 0.000 0.898 638 E N 0.363 120.554 120.200 -0.015 0.000 2.328 638 E HA 0.400 4.750 4.350 0.000 0.000 0.265 638 E C 1.141 177.764 176.600 0.038 0.000 1.057 638 E CA 0.056 56.465 56.400 0.016 0.000 0.916 638 E CB -0.782 28.931 29.700 0.021 0.000 0.993 638 E HN 0.832 nan 8.360 nan 0.000 0.446 639 G N 1.375 110.213 108.800 0.063 0.000 2.370 639 G HA2 -0.047 3.913 3.960 0.000 0.000 0.174 639 G HA3 -0.047 3.913 3.960 0.000 0.000 0.174 639 G C 0.138 175.107 174.900 0.116 0.000 1.002 639 G CA -0.008 45.144 45.100 0.086 0.000 0.730 639 G HN 0.669 nan 8.290 nan 0.000 0.497 640 L N -0.161 121.128 121.223 0.110 0.000 2.303 640 L HA 0.883 5.223 4.340 0.000 0.000 0.256 640 L C -0.491 176.502 176.870 0.206 0.000 1.034 640 L CA -1.765 53.145 54.840 0.115 0.000 0.832 640 L CB 2.233 44.328 42.059 0.060 0.000 1.403 640 L HN 0.356 nan 8.230 nan 0.000 0.419 641 Y N -1.042 119.343 120.300 0.141 0.000 2.480 641 Y HA 0.687 5.237 4.550 0.000 0.000 0.329 641 Y C -0.682 175.346 175.900 0.213 0.000 1.127 641 Y CA -1.366 56.812 58.100 0.130 0.000 1.037 641 Y CB 1.042 39.556 38.460 0.091 0.000 1.320 641 Y HN 0.508 nan 8.280 nan 0.000 0.446 642 R N 1.988 122.656 120.500 0.280 0.000 2.840 642 R HA 0.484 4.824 4.340 0.000 0.000 0.282 642 R C -0.735 175.765 176.300 0.333 0.000 1.133 642 R CA 0.255 56.508 56.100 0.255 0.000 1.208 642 R CB 0.230 30.655 30.300 0.208 0.000 1.160 642 R HN 0.925 nan 8.270 nan 0.000 0.576 643 N N 0.466 119.351 118.700 0.309 0.000 3.866 643 N HA 0.144 4.884 4.740 0.000 0.000 0.151 643 N C -0.806 174.887 175.510 0.304 0.000 1.455 643 N CA 0.851 54.071 53.050 0.284 0.000 1.007 643 N CB -0.038 38.574 38.487 0.208 0.000 1.739 643 N HN 0.932 nan 8.380 nan 0.000 0.709 644 G N 1.836 110.748 108.800 0.188 0.000 2.641 644 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 644 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 644 G C 0.705 175.633 174.900 0.047 0.000 1.315 644 G CA 0.369 45.545 45.100 0.127 0.000 0.907 644 G HN 0.494 nan 8.290 nan 0.000 0.572 645 E N -0.617 119.499 120.200 -0.139 0.000 2.312 645 E HA -0.209 4.141 4.350 0.000 0.000 0.209 645 E C 0.909 177.116 176.600 -0.656 0.000 1.047 645 E CA 1.909 58.007 56.400 -0.504 0.000 0.840 645 E CB -0.148 28.996 29.700 -0.927 0.000 0.738 645 E HN 0.342 nan 8.360 nan 0.000 0.478 646 F N -1.047 118.935 119.950 0.054 0.000 2.461 646 F HA 0.429 4.956 4.527 -0.000 0.000 0.337 646 F C 0.245 176.046 175.800 0.002 0.000 1.079 646 F CA -1.141 56.836 58.000 -0.038 0.000 1.032 646 F CB 0.770 39.677 39.000 -0.154 0.000 1.327 646 F HN -0.411 nan 8.300 nan 0.000 0.491 647 V N 0.977 120.881 119.914 -0.016 0.000 2.709 647 V HA 0.495 4.615 4.120 0.000 0.000 0.308 647 V C -1.097 174.771 176.094 -0.378 0.000 1.062 647 V CA -0.846 61.432 62.300 -0.036 0.000 0.901 647 V CB 1.864 33.700 31.823 0.021 0.000 1.003 647 V HN 0.487 nan 8.190 nan 0.000 0.425 648 F N 1.597 121.280 119.950 -0.445 0.000 2.593 648 F HA 0.625 5.153 4.527 0.000 0.000 0.320 648 F C 0.310 175.842 175.800 -0.447 0.000 1.060 648 F CA -1.109 56.572 58.000 -0.531 0.000 0.940 648 F CB 1.778 40.285 39.000 -0.821 0.000 1.268 648 F HN 0.229 nan 8.300 nan 0.000 0.475 649 K N 1.055 121.476 120.400 0.034 0.000 2.118 649 K HA 0.351 4.671 4.320 0.000 0.000 0.267 649 K C -0.392 176.377 176.600 0.281 0.000 0.991 649 K CA -0.647 55.714 56.287 0.122 0.000 0.916 649 K CB 1.058 33.618 32.500 0.100 0.000 1.041 649 K HN 0.642 nan 8.250 nan 0.000 0.455 650 N N 0.000 118.868 118.700 0.281 0.000 1.763 650 N HA 0.000 4.740 4.740 0.000 0.000 0.220 650 N CA 0.000 53.213 53.050 0.271 0.000 0.885 650 N CB 0.000 38.599 38.487 0.187 0.000 1.341 650 N HN 0.000 nan 8.380 nan 0.000 0.667