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 2c5w_1_B DATA FIRST_RESID 266 DATA SEQUENCE SNYPAYMDNY LKEVINQVEE ETGYNLLTTG MDVYTNVDQE AQKHLWDIYN DATA SEQUENCE TDEYVAYPDD ELQVASTIVD VSNGKVIAQL GARHQSSNVS FGINQAVETN DATA SEQUENCE RDWGSTMKPI TDYAPALEYG VYESTATIVH DEPYNYPGTN TPVYNWDRGY DATA SEQUENCE FGNITLQYAL QQSRNVPAVE TLNKVGLNRA KTFLNGLGID YPSIHYSNAI DATA SEQUENCE SSNTTESDKK YGASSEKMAA AYAAFANGGT YYKPMYIHKV VFSDGSEKEF DATA SEQUENCE SNVGTRAMKE TTAYMMTDMM KTVLTYGTGR NAYLAWLPQA GKTGTSNYTD DATA SEQUENCE EEIENHIKTS QFVAPDELFA GYTRKYSMAV WTGYSNRLTP LVGNGLTVAA DATA SEQUENCE KVYRSMMTYL SEGSNPEDWN IPEGLYRNGE FVFKN 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 266 S HA 0.000 nan 4.470 nan 0.000 0.327 266 S C 0.000 174.545 174.600 -0.091 0.000 1.055 266 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 266 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 267 N N -0.349 118.273 118.700 -0.129 0.000 2.496 267 N HA 0.268 5.008 4.740 0.000 0.000 0.262 267 N C -1.242 174.297 175.510 0.050 0.000 0.981 267 N CA 0.039 53.061 53.050 -0.047 0.000 0.903 267 N CB 0.911 39.359 38.487 -0.066 0.000 1.737 267 N HN 0.801 nan 8.380 nan 0.000 0.715 268 Y N 0.373 120.632 120.300 -0.069 0.000 2.521 268 Y HA 0.654 5.204 4.550 0.000 0.000 0.332 268 Y C -3.122 172.683 175.900 -0.157 0.000 1.121 268 Y CA -1.984 56.059 58.100 -0.096 0.000 1.037 268 Y CB -0.245 38.194 38.460 -0.035 0.000 1.330 268 Y HN -0.056 nan 8.280 nan 0.000 0.452 269 P HA 0.311 nan 4.420 nan 0.000 0.269 269 P C 0.479 177.645 177.300 -0.223 0.000 1.217 269 P CA 0.475 63.380 63.100 -0.324 0.000 0.783 269 P CB 1.025 32.305 31.700 -0.699 0.000 0.898 270 A N 1.788 124.483 122.820 -0.208 0.000 1.898 270 A HA -0.194 4.126 4.320 0.000 0.000 0.216 270 A C 1.814 179.449 177.584 0.086 0.000 1.181 270 A CA 1.566 53.599 52.037 -0.008 0.000 0.620 270 A CB -1.717 17.317 19.000 0.058 0.000 0.819 270 A HN 0.773 nan 8.150 nan 0.000 0.442 271 Y N -2.476 117.791 120.300 -0.055 0.000 2.716 271 Y HA 0.108 4.658 4.550 0.000 0.000 0.302 271 Y C 1.413 177.372 175.900 0.098 0.000 1.160 271 Y CA 0.714 58.821 58.100 0.011 0.000 1.362 271 Y CB -0.326 37.929 38.460 -0.342 0.000 0.988 271 Y HN 0.160 nan 8.280 nan 0.000 0.546 272 M N -0.158 119.390 119.600 -0.087 0.000 2.313 272 M HA 0.098 4.578 4.480 0.000 0.000 0.273 272 M C 0.982 177.346 176.300 0.107 0.000 1.049 272 M CA 0.208 55.514 55.300 0.011 0.000 1.004 272 M CB -0.193 32.314 32.600 -0.156 0.000 1.461 272 M HN 0.320 nan 8.290 nan 0.000 0.514 273 D N 1.857 122.381 120.400 0.208 0.000 2.137 273 D HA -0.212 4.428 4.640 0.000 0.000 0.189 273 D C 1.369 177.783 176.300 0.190 0.000 0.998 273 D CA 2.143 56.308 54.000 0.275 0.000 0.839 273 D CB -0.045 40.962 40.800 0.345 0.000 0.962 273 D HN 0.463 nan 8.370 nan 0.000 0.446 274 N N -1.777 117.027 118.700 0.173 0.000 2.069 274 N HA -0.208 4.532 4.740 0.000 0.000 0.191 274 N C 1.823 177.343 175.510 0.018 0.000 1.031 274 N CA 1.177 54.288 53.050 0.102 0.000 0.852 274 N CB -0.309 38.257 38.487 0.131 0.000 1.018 274 N HN 0.245 nan 8.380 nan 0.000 0.423 275 Y N 1.603 121.906 120.300 0.005 0.000 2.097 275 Y HA -0.141 4.409 4.550 -0.000 0.000 0.282 275 Y C 2.034 177.838 175.900 -0.160 0.000 1.152 275 Y CA 1.358 59.454 58.100 -0.006 0.000 1.136 275 Y CB -0.241 38.254 38.460 0.057 0.000 0.975 275 Y HN 0.027 nan 8.280 nan 0.000 0.498 276 L N 0.303 121.532 121.223 0.010 0.000 2.187 276 L HA -0.258 4.082 4.340 0.000 0.000 0.213 276 L C 2.610 179.115 176.870 -0.610 0.000 1.100 276 L CA 1.288 55.967 54.840 -0.269 0.000 0.765 276 L CB -0.543 41.289 42.059 -0.378 0.000 0.904 276 L HN 0.196 nan 8.230 nan 0.000 0.437 277 K N 0.242 120.308 120.400 -0.555 0.000 2.025 277 K HA -0.170 4.150 4.320 0.000 0.000 0.207 277 K C 1.902 178.184 176.600 -0.529 0.000 1.049 277 K CA 1.336 57.262 56.287 -0.602 0.000 0.933 277 K CB 0.102 32.453 32.500 -0.247 0.000 0.714 277 K HN 0.245 nan 8.250 nan 0.000 0.438 278 E N 0.620 120.460 120.200 -0.601 0.000 2.152 278 E HA -0.090 4.260 4.350 0.000 0.000 0.192 278 E C 2.191 178.347 176.600 -0.740 0.000 0.983 278 E CA 0.513 56.410 56.400 -0.838 0.000 0.818 278 E CB -0.358 28.379 29.700 -1.605 0.000 0.758 278 E HN 0.065 nan 8.360 nan 0.000 0.467 279 V N 1.828 121.397 119.914 -0.577 0.000 2.255 279 V HA -0.259 3.861 4.120 0.000 0.000 0.247 279 V C 2.437 178.348 176.094 -0.304 0.000 1.051 279 V CA 1.576 63.680 62.300 -0.326 0.000 1.018 279 V CB -0.506 31.224 31.823 -0.156 0.000 0.641 279 V HN 0.201 nan 8.190 nan 0.000 0.445 280 I N 0.508 120.863 120.570 -0.358 0.000 2.194 280 I HA -0.289 3.881 4.170 0.000 0.000 0.246 280 I C 2.391 178.369 176.117 -0.230 0.000 1.093 280 I CA 1.727 62.850 61.300 -0.295 0.000 1.355 280 I CB -0.566 37.201 38.000 -0.389 0.000 1.046 280 I HN 0.418 nan 8.210 nan 0.000 0.413 281 N N 0.375 118.910 118.700 -0.275 0.000 2.142 281 N HA -0.227 4.513 4.740 0.000 0.000 0.186 281 N C 1.854 177.254 175.510 -0.184 0.000 1.023 281 N CA 1.198 54.119 53.050 -0.215 0.000 0.852 281 N CB -0.341 38.001 38.487 -0.242 0.000 0.998 281 N HN 0.493 nan 8.380 nan 0.000 0.424 282 Q N 0.918 120.580 119.800 -0.230 0.000 2.119 282 Q HA -0.044 4.296 4.340 0.000 0.000 0.201 282 Q C 1.893 177.799 176.000 -0.157 0.000 0.972 282 Q CA 0.883 56.582 55.803 -0.173 0.000 0.847 282 Q CB 0.234 28.873 28.738 -0.164 0.000 0.903 282 Q HN 0.063 nan 8.270 nan 0.000 0.433 283 V N 0.922 120.737 119.914 -0.166 0.000 2.343 283 V HA -0.240 3.880 4.120 0.000 0.000 0.247 283 V C 2.213 178.310 176.094 0.004 0.000 1.051 283 V CA 2.059 64.301 62.300 -0.097 0.000 1.036 283 V CB -0.587 31.188 31.823 -0.080 0.000 0.654 283 V HN 0.432 nan 8.190 nan 0.000 0.451 284 E N 1.005 121.185 120.200 -0.032 0.000 2.038 284 E HA -0.248 4.102 4.350 0.000 0.000 0.195 284 E C 2.079 178.668 176.600 -0.019 0.000 1.000 284 E CA 2.080 58.469 56.400 -0.017 0.000 0.803 284 E CB -0.325 29.345 29.700 -0.051 0.000 0.750 284 E HN 0.703 nan 8.360 nan 0.000 0.448 285 E N 0.034 120.214 120.200 -0.034 0.000 2.058 285 E HA -0.202 4.148 4.350 0.000 0.000 0.194 285 E C 2.106 178.719 176.600 0.022 0.000 0.997 285 E CA 1.281 57.669 56.400 -0.021 0.000 0.801 285 E CB -0.136 29.545 29.700 -0.032 0.000 0.746 285 E HN 0.281 nan 8.360 nan 0.000 0.450 286 E N 0.250 120.485 120.200 0.059 0.000 2.005 286 E HA -0.124 4.226 4.350 0.000 0.000 0.191 286 E C 2.509 179.229 176.600 0.201 0.000 0.987 286 E CA 1.955 58.454 56.400 0.165 0.000 0.814 286 E CB -0.785 29.081 29.700 0.277 0.000 0.772 286 E HN 0.397 nan 8.360 nan 0.000 0.453 287 T N -2.705 112.008 114.554 0.264 0.000 2.896 287 T HA 0.123 4.473 4.350 0.000 0.000 0.263 287 T C 1.589 176.344 174.700 0.092 0.000 1.050 287 T CA 1.508 63.809 62.100 0.337 0.000 1.140 287 T CB -0.024 69.216 68.868 0.620 0.000 0.877 287 T HN 0.372 nan 8.240 nan 0.000 0.457 288 G N 0.096 108.883 108.800 -0.020 0.000 2.163 288 G HA2 -0.146 3.815 3.960 0.000 0.000 0.213 288 G HA3 -0.146 3.815 3.960 0.000 0.000 0.213 288 G C -0.221 174.431 174.900 -0.413 0.000 0.991 288 G CA -0.105 44.839 45.100 -0.259 0.000 0.653 288 G HN 0.648 nan 8.290 nan 0.000 0.518 289 Y N 0.036 120.386 120.300 0.082 0.000 2.409 289 Y HA 0.622 5.172 4.550 0.000 0.000 0.339 289 Y C 0.287 176.214 175.900 0.045 0.000 1.033 289 Y CA -1.292 56.855 58.100 0.079 0.000 1.094 289 Y CB 1.569 40.116 38.460 0.145 0.000 1.210 289 Y HN 0.106 nan 8.280 nan 0.000 0.456 290 N N 2.930 121.730 118.700 0.168 0.000 2.469 290 N HA 0.131 4.871 4.740 0.000 0.000 0.239 290 N C 0.251 175.812 175.510 0.086 0.000 1.053 290 N CA -0.568 52.532 53.050 0.083 0.000 0.937 290 N CB 0.553 39.071 38.487 0.051 0.000 1.163 290 N HN 0.677 nan 8.380 nan 0.000 0.509 291 L N 2.032 123.286 121.223 0.053 0.000 2.651 291 L HA 0.039 4.379 4.340 0.000 0.000 0.236 291 L C 0.840 177.723 176.870 0.022 0.000 1.173 291 L CA 1.336 56.192 54.840 0.027 0.000 0.843 291 L CB -0.569 41.475 42.059 -0.024 0.000 0.964 291 L HN 0.560 nan 8.230 nan 0.000 0.454 292 L N -0.250 120.994 121.223 0.035 0.000 2.446 292 L HA 0.065 4.405 4.340 0.000 0.000 0.219 292 L C 1.936 178.839 176.870 0.055 0.000 1.116 292 L CA 1.042 55.915 54.840 0.054 0.000 0.844 292 L CB -0.240 41.866 42.059 0.078 0.000 0.970 292 L HN 0.652 nan 8.230 nan 0.000 0.457 293 T N -6.117 108.471 114.554 0.057 0.000 3.043 293 T HA 0.162 4.512 4.350 0.000 0.000 0.272 293 T C 0.441 175.178 174.700 0.063 0.000 0.990 293 T CA -0.166 61.968 62.100 0.057 0.000 0.897 293 T CB 0.412 69.316 68.868 0.059 0.000 1.111 293 T HN -0.093 nan 8.240 nan 0.000 0.529 294 T N 1.692 116.286 114.554 0.067 0.000 2.937 294 T HA 0.628 4.978 4.350 0.000 0.000 0.297 294 T C 0.317 175.041 174.700 0.041 0.000 0.991 294 T CA -0.698 61.442 62.100 0.067 0.000 0.990 294 T CB 1.410 70.347 68.868 0.115 0.000 0.991 294 T HN 0.401 nan 8.240 nan 0.000 0.440 295 G N 3.487 112.303 108.800 0.028 0.000 2.299 295 G HA2 0.494 4.454 3.960 0.000 0.000 0.256 295 G HA3 0.494 4.454 3.960 0.000 0.000 0.256 295 G C -0.495 174.404 174.900 -0.001 0.000 1.259 295 G CA 0.151 45.258 45.100 0.012 0.000 0.943 295 G HN 0.631 nan 8.290 nan 0.000 0.479 296 M N 1.600 121.177 119.600 -0.039 0.000 2.603 296 M HA 0.218 4.698 4.480 0.000 0.000 0.275 296 M C -1.845 174.389 176.300 -0.111 0.000 1.226 296 M CA -0.879 54.359 55.300 -0.103 0.000 0.870 296 M CB 2.792 35.294 32.600 -0.163 0.000 1.716 296 M HN 0.273 nan 8.290 nan 0.000 0.482 297 D N 1.956 122.280 120.400 -0.127 0.000 2.344 297 D HA 0.548 5.188 4.640 0.000 0.000 0.239 297 D C -1.157 175.043 176.300 -0.167 0.000 1.064 297 D CA -0.086 53.830 54.000 -0.139 0.000 0.829 297 D CB 2.013 42.795 40.800 -0.031 0.000 1.129 297 D HN 0.185 nan 8.370 nan 0.000 0.506 298 V N 3.239 122.990 119.914 -0.271 0.000 2.448 298 V HA 0.316 4.436 4.120 0.000 0.000 0.295 298 V C -0.834 175.072 176.094 -0.313 0.000 1.025 298 V CA -0.860 61.329 62.300 -0.185 0.000 0.859 298 V CB 0.939 32.683 31.823 -0.133 0.000 0.988 298 V HN 0.342 nan 8.190 nan 0.000 0.431 299 Y N 2.846 123.138 120.300 -0.013 0.000 2.369 299 Y HA 0.547 5.097 4.550 0.000 0.000 0.337 299 Y C 1.006 177.006 175.900 0.166 0.000 0.961 299 Y CA -0.575 57.561 58.100 0.061 0.000 1.186 299 Y CB 1.627 40.110 38.460 0.037 0.000 1.139 299 Y HN 0.783 nan 8.280 nan 0.000 0.494 300 T N -1.850 112.835 114.554 0.219 0.000 2.923 300 T HA 0.291 4.641 4.350 0.000 0.000 0.281 300 T C 0.674 175.482 174.700 0.180 0.000 0.995 300 T CA -0.862 61.371 62.100 0.222 0.000 0.985 300 T CB 1.077 70.053 68.868 0.180 0.000 1.114 300 T HN 0.516 nan 8.240 nan 0.000 0.548 301 N N -0.221 118.579 118.700 0.168 0.000 2.280 301 N HA 0.091 4.832 4.740 0.000 0.000 0.192 301 N C 0.376 175.878 175.510 -0.014 0.000 1.109 301 N CA -0.039 53.048 53.050 0.062 0.000 0.855 301 N CB 0.243 38.775 38.487 0.075 0.000 0.974 301 N HN 0.480 nan 8.380 nan 0.000 0.482 302 V N 1.890 121.682 119.914 -0.204 0.000 2.599 302 V HA -0.074 4.047 4.120 0.000 0.000 0.300 302 V C -0.172 175.802 176.094 -0.200 0.000 1.034 302 V CA 0.015 62.046 62.300 -0.449 0.000 1.115 302 V CB 0.555 31.683 31.823 -1.157 0.000 0.934 302 V HN 0.109 nan 8.190 nan 0.000 0.485 303 D N 4.605 124.934 120.400 -0.118 0.000 2.494 303 D HA 0.178 4.818 4.640 0.000 0.000 0.217 303 D C 1.100 177.373 176.300 -0.045 0.000 1.153 303 D CA 0.230 54.200 54.000 -0.049 0.000 0.954 303 D CB 0.764 41.557 40.800 -0.012 0.000 1.034 303 D HN 0.733 nan 8.370 nan 0.000 0.518 304 Q N 2.077 121.854 119.800 -0.038 0.000 2.124 304 Q HA -0.330 4.010 4.340 0.000 0.000 0.215 304 Q C 1.145 177.123 176.000 -0.037 0.000 1.015 304 Q CA 1.758 57.562 55.803 0.002 0.000 0.890 304 Q CB 0.191 28.946 28.738 0.030 0.000 0.966 304 Q HN 0.510 nan 8.270 nan 0.000 0.412 305 E N -0.335 119.858 120.200 -0.011 0.000 2.110 305 E HA -0.172 4.178 4.350 0.000 0.000 0.193 305 E C 1.856 178.434 176.600 -0.038 0.000 0.988 305 E CA 1.081 57.480 56.400 -0.001 0.000 0.804 305 E CB -0.315 29.439 29.700 0.089 0.000 0.745 305 E HN 0.534 nan 8.360 nan 0.000 0.458 306 A N 1.415 124.238 122.820 0.005 0.000 1.873 306 A HA -0.204 4.116 4.320 0.000 0.000 0.215 306 A C 2.174 179.645 177.584 -0.188 0.000 1.186 306 A CA 1.198 53.188 52.037 -0.078 0.000 0.616 306 A CB -0.374 18.639 19.000 0.021 0.000 0.823 306 A HN 0.105 nan 8.150 nan 0.000 0.442 307 Q N 0.127 119.852 119.800 -0.125 0.000 2.014 307 Q HA -0.220 4.120 4.340 0.000 0.000 0.207 307 Q C 2.094 177.938 176.000 -0.260 0.000 0.993 307 Q CA 2.028 57.765 55.803 -0.111 0.000 0.850 307 Q CB -0.408 28.341 28.738 0.018 0.000 0.916 307 Q HN 0.717 nan 8.270 nan 0.000 0.417 308 K N -0.539 119.582 120.400 -0.466 0.000 2.044 308 K HA -0.243 4.077 4.320 0.000 0.000 0.210 308 K C 2.094 178.513 176.600 -0.303 0.000 1.049 308 K CA 1.724 57.654 56.287 -0.596 0.000 0.927 308 K CB -0.440 31.737 32.500 -0.539 0.000 0.713 308 K HN 0.313 nan 8.250 nan 0.000 0.443 309 H N 0.708 119.519 119.070 -0.431 0.000 2.353 309 H HA -0.112 4.444 4.556 0.000 0.000 0.300 309 H C 1.945 177.024 175.328 -0.415 0.000 1.090 309 H CA 1.459 57.193 56.048 -0.524 0.000 1.327 309 H CB -0.110 29.004 29.762 -1.080 0.000 1.383 309 H HN 0.051 nan 8.280 nan 0.000 0.508 310 L N -0.586 120.466 121.223 -0.285 0.000 2.046 310 L HA -0.132 4.208 4.340 0.000 0.000 0.208 310 L C 2.102 178.841 176.870 -0.218 0.000 1.077 310 L CA 1.872 56.580 54.840 -0.220 0.000 0.747 310 L CB -0.935 41.015 42.059 -0.182 0.000 0.896 310 L HN 0.487 nan 8.230 nan 0.000 0.432 311 W N 0.650 121.730 121.300 -0.368 0.000 2.338 311 W HA -0.233 4.427 4.660 0.000 0.000 0.304 311 W C 2.178 178.588 176.519 -0.181 0.000 1.212 311 W CA 1.941 59.116 57.345 -0.283 0.000 1.264 311 W CB -0.045 29.270 29.460 -0.241 0.000 1.142 311 W HN 0.227 nan 8.180 nan 0.000 0.512 312 D N -0.057 120.370 120.400 0.046 0.000 2.149 312 D HA -0.167 4.473 4.640 0.000 0.000 0.201 312 D C 2.229 178.470 176.300 -0.098 0.000 0.972 312 D CA 1.680 55.675 54.000 -0.008 0.000 0.835 312 D CB -0.576 40.200 40.800 -0.040 0.000 0.966 312 D HN 0.263 nan 8.370 nan 0.000 0.476 313 I N 0.242 120.659 120.570 -0.256 0.000 2.226 313 I HA -0.304 3.866 4.170 0.000 0.000 0.245 313 I C 2.212 178.428 176.117 0.164 0.000 1.100 313 I CA 1.019 62.260 61.300 -0.099 0.000 1.374 313 I CB -0.252 37.657 38.000 -0.152 0.000 1.057 313 I HN -0.022 nan 8.210 nan 0.000 0.413 314 Y N 1.322 121.529 120.300 -0.155 0.000 2.109 314 Y HA -0.145 4.405 4.550 -0.000 0.000 0.285 314 Y C 2.197 177.826 175.900 -0.453 0.000 1.131 314 Y CA 1.284 59.247 58.100 -0.228 0.000 1.121 314 Y CB -0.471 37.776 38.460 -0.354 0.000 0.987 314 Y HN 0.219 nan 8.280 nan 0.000 0.495 315 N N -0.292 118.102 118.700 -0.510 0.000 2.268 315 N HA 0.037 4.777 4.740 0.000 0.000 0.204 315 N C 0.217 175.538 175.510 -0.315 0.000 1.124 315 N CA 0.689 53.238 53.050 -0.835 0.000 0.838 315 N CB 0.326 37.956 38.487 -1.429 0.000 0.994 315 N HN 0.353 nan 8.380 nan 0.000 0.489 316 T N -2.069 112.468 114.554 -0.027 0.000 2.864 316 T HA 0.266 4.616 4.350 0.000 0.000 0.289 316 T C -0.106 174.722 174.700 0.213 0.000 1.082 316 T CA -0.752 61.422 62.100 0.123 0.000 1.009 316 T CB 2.159 71.117 68.868 0.150 0.000 1.234 316 T HN -0.027 nan 8.240 nan 0.000 0.526 317 D N -0.955 119.541 120.400 0.159 0.000 2.424 317 D HA 0.115 4.755 4.640 0.000 0.000 0.220 317 D C 0.764 177.081 176.300 0.028 0.000 1.150 317 D CA -0.224 53.849 54.000 0.121 0.000 0.831 317 D CB 0.131 40.988 40.800 0.094 0.000 0.981 317 D HN 0.781 nan 8.370 nan 0.000 0.500 318 E N -0.489 119.721 120.200 0.017 0.000 2.358 318 E HA -0.080 4.270 4.350 0.000 0.000 0.195 318 E C 0.511 176.795 176.600 -0.526 0.000 1.010 318 E CA 0.822 57.082 56.400 -0.233 0.000 0.856 318 E CB 0.070 29.612 29.700 -0.264 0.000 0.795 318 E HN 0.407 nan 8.360 nan 0.000 0.504 319 Y N -1.187 119.101 120.300 -0.021 0.000 2.585 319 Y HA 0.237 4.786 4.550 -0.000 0.000 0.272 319 Y C 0.433 176.277 175.900 -0.092 0.000 1.119 319 Y CA -0.279 57.800 58.100 -0.036 0.000 1.255 319 Y CB 1.151 39.593 38.460 -0.031 0.000 1.284 319 Y HN -0.160 nan 8.280 nan 0.000 0.499 320 V N 0.466 120.363 119.914 -0.028 0.000 2.733 320 V HA 0.836 4.956 4.120 0.000 0.000 0.306 320 V C -1.164 174.687 176.094 -0.405 0.000 1.084 320 V CA -1.170 60.970 62.300 -0.267 0.000 0.905 320 V CB 1.440 32.996 31.823 -0.444 0.000 1.010 320 V HN 0.116 nan 8.190 nan 0.000 0.424 321 A N 6.554 129.193 122.820 -0.303 0.000 2.376 321 A HA 0.633 4.953 4.320 0.000 0.000 0.298 321 A C -0.718 176.712 177.584 -0.257 0.000 1.271 321 A CA -0.060 51.857 52.037 -0.200 0.000 0.926 321 A CB -0.436 18.502 19.000 -0.104 0.000 1.141 321 A HN 0.874 nan 8.150 nan 0.000 0.539 322 Y N 3.316 123.601 120.300 -0.025 0.000 2.307 322 Y HA 0.358 4.908 4.550 0.000 0.000 0.324 322 Y C -0.682 175.206 175.900 -0.021 0.000 1.238 322 Y CA -1.522 56.555 58.100 -0.038 0.000 1.280 322 Y CB 0.897 39.333 38.460 -0.040 0.000 1.248 322 Y HN 0.591 nan 8.280 nan 0.000 0.508 323 P HA -0.010 nan 4.420 nan 0.000 0.231 323 P C -0.749 176.613 177.300 0.103 0.000 1.168 323 P CA 1.089 64.253 63.100 0.106 0.000 0.779 323 P CB 0.723 32.488 31.700 0.108 0.000 0.844 324 D N -1.920 118.547 120.400 0.112 0.000 2.827 324 D HA 0.025 4.665 4.640 0.000 0.000 0.336 324 D C -0.700 175.591 176.300 -0.015 0.000 1.374 324 D CA -0.386 53.647 54.000 0.056 0.000 0.794 324 D CB -0.066 40.786 40.800 0.086 0.000 1.364 324 D HN -0.333 nan 8.370 nan 0.000 0.464 325 D N -0.504 119.850 120.400 -0.076 0.000 2.346 325 D HA 0.022 4.662 4.640 0.000 0.000 0.206 325 D C 0.934 177.182 176.300 -0.086 0.000 1.001 325 D CA 0.791 54.682 54.000 -0.180 0.000 0.871 325 D CB 0.525 41.116 40.800 -0.349 0.000 0.943 325 D HN 0.315 nan 8.370 nan 0.000 0.518 326 E N 0.593 120.794 120.200 0.002 0.000 2.385 326 E HA 0.090 4.440 4.350 0.000 0.000 0.194 326 E C 0.908 177.480 176.600 -0.045 0.000 1.013 326 E CA -0.173 56.264 56.400 0.063 0.000 0.866 326 E CB 0.342 30.152 29.700 0.182 0.000 0.832 326 E HN 0.199 nan 8.360 nan 0.000 0.500 327 L N 1.797 122.880 121.223 -0.233 0.000 2.540 327 L HA -0.046 4.294 4.340 0.000 0.000 0.276 327 L C -0.040 176.522 176.870 -0.512 0.000 1.212 327 L CA 0.072 54.443 54.840 -0.782 0.000 0.893 327 L CB 0.429 42.154 42.059 -0.557 0.000 1.138 327 L HN 0.047 nan 8.230 nan 0.000 0.491 328 Q N 3.635 123.108 119.800 -0.544 0.000 2.204 328 Q HA 0.660 5.000 4.340 0.000 0.000 0.254 328 Q C -1.033 174.715 176.000 -0.419 0.000 0.981 328 Q CA -0.612 55.008 55.803 -0.305 0.000 0.897 328 Q CB 2.420 31.165 28.738 0.012 0.000 1.273 328 Q HN 0.546 nan 8.270 nan 0.000 0.464 329 V N -0.518 119.285 119.914 -0.185 0.000 3.048 329 V HA 0.856 4.976 4.120 0.000 0.000 0.303 329 V C -1.434 174.809 176.094 0.248 0.000 1.214 329 V CA -0.911 61.276 62.300 -0.188 0.000 0.984 329 V CB 2.207 33.668 31.823 -0.604 0.000 1.054 329 V HN 0.833 nan 8.190 nan 0.000 0.430 330 A N 2.429 125.528 122.820 0.465 0.000 2.491 330 A HA 0.950 5.270 4.320 0.000 0.000 0.293 330 A C -0.578 177.319 177.584 0.522 0.000 1.047 330 A CA 0.099 52.466 52.037 0.550 0.000 0.735 330 A CB 1.905 21.198 19.000 0.489 0.000 1.281 330 A HN 1.600 nan 8.150 nan 0.000 0.398 331 S N 0.570 116.565 115.700 0.493 0.000 2.638 331 S HA 0.939 5.409 4.470 0.000 0.000 0.274 331 S C -0.686 174.101 174.600 0.312 0.000 1.157 331 S CA -0.554 57.900 58.200 0.423 0.000 0.826 331 S CB 2.014 65.475 63.200 0.434 0.000 1.139 331 S HN 1.044 nan 8.310 nan 0.000 0.474 332 T N 1.276 115.992 114.554 0.269 0.000 2.952 332 T HA 0.605 4.955 4.350 0.000 0.000 0.305 332 T C -1.405 173.405 174.700 0.185 0.000 1.064 332 T CA -0.322 61.896 62.100 0.196 0.000 1.008 332 T CB 0.969 69.926 68.868 0.148 0.000 1.078 332 T HN 0.557 nan 8.240 nan 0.000 0.459 333 I N 2.855 123.514 120.570 0.149 0.000 2.404 333 I HA 0.585 4.755 4.170 0.000 0.000 0.293 333 I C -0.318 175.877 176.117 0.129 0.000 0.992 333 I CA -0.587 60.799 61.300 0.143 0.000 1.149 333 I CB 1.764 39.802 38.000 0.064 0.000 1.315 333 I HN 0.329 nan 8.210 nan 0.000 0.446 334 V N 4.355 124.376 119.914 0.179 0.000 2.864 334 V HA 0.397 4.517 4.120 0.000 0.000 0.314 334 V C -0.591 175.652 176.094 0.249 0.000 1.073 334 V CA -0.814 61.574 62.300 0.147 0.000 0.956 334 V CB 2.259 34.136 31.823 0.091 0.000 1.023 334 V HN 0.640 nan 8.190 nan 0.000 0.435 335 D N 2.219 122.712 120.400 0.154 0.000 2.339 335 D HA 0.126 4.766 4.640 0.000 0.000 0.241 335 D C 1.022 177.290 176.300 -0.053 0.000 1.183 335 D CA -0.213 53.832 54.000 0.075 0.000 0.859 335 D CB 1.833 42.634 40.800 0.002 0.000 1.067 335 D HN 0.430 nan 8.370 nan 0.000 0.484 336 V N 2.333 122.227 119.914 -0.035 0.000 3.186 336 V HA -0.133 3.987 4.120 0.000 0.000 0.270 336 V C 1.529 177.547 176.094 -0.127 0.000 1.149 336 V CA 1.802 64.089 62.300 -0.023 0.000 1.160 336 V CB -0.873 30.986 31.823 0.059 0.000 0.758 336 V HN 0.499 nan 8.190 nan 0.000 0.516 337 S N 0.931 116.482 115.700 -0.248 0.000 2.503 337 S HA 0.062 4.532 4.470 0.000 0.000 0.217 337 S C 1.332 175.459 174.600 -0.789 0.000 0.999 337 S CA 0.461 58.454 58.200 -0.345 0.000 0.914 337 S CB -0.619 62.447 63.200 -0.224 0.000 0.782 337 S HN 0.924 nan 8.310 nan 0.000 0.520 338 N N -0.835 117.377 118.700 -0.813 0.000 2.036 338 N HA 0.249 4.989 4.740 0.000 0.000 0.228 338 N C 1.057 176.212 175.510 -0.592 0.000 1.368 338 N CA 0.141 52.637 53.050 -0.923 0.000 0.846 338 N CB 0.487 38.733 38.487 -0.401 0.000 1.145 338 N HN 0.480 nan 8.380 nan 0.000 0.502 339 G N 1.808 110.375 108.800 -0.388 0.000 2.162 339 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 339 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 339 G C -0.265 174.557 174.900 -0.131 0.000 0.976 339 G CA 0.170 45.180 45.100 -0.150 0.000 0.655 339 G HN 0.351 nan 8.290 nan 0.000 0.533 340 K N 0.317 120.641 120.400 -0.127 0.000 2.412 340 K HA 0.395 4.715 4.320 0.000 0.000 0.281 340 K C 0.432 176.988 176.600 -0.074 0.000 1.027 340 K CA -0.329 55.901 56.287 -0.094 0.000 0.989 340 K CB 1.698 34.160 32.500 -0.063 0.000 0.935 340 K HN 0.037 nan 8.250 nan 0.000 0.475 341 V N 5.968 125.791 119.914 -0.152 0.000 2.389 341 V HA 0.039 4.159 4.120 0.000 0.000 0.264 341 V C 1.288 177.444 176.094 0.104 0.000 1.049 341 V CA -0.114 62.114 62.300 -0.120 0.000 0.932 341 V CB 0.175 31.699 31.823 -0.498 0.000 1.011 341 V HN 0.714 nan 8.190 nan 0.000 0.475 342 I N 2.296 122.928 120.570 0.102 0.000 3.427 342 I HA 0.629 4.799 4.170 0.000 0.000 0.288 342 I C 0.790 176.952 176.117 0.075 0.000 1.249 342 I CA 0.512 61.859 61.300 0.078 0.000 1.421 342 I CB 0.283 38.309 38.000 0.043 0.000 1.086 342 I HN 0.525 nan 8.210 nan 0.000 0.448 343 A N 0.821 123.731 122.820 0.151 0.000 2.577 343 A HA 0.710 5.030 4.320 0.000 0.000 0.297 343 A C -1.131 176.586 177.584 0.221 0.000 1.060 343 A CA -0.402 51.728 52.037 0.155 0.000 0.697 343 A CB 1.443 20.465 19.000 0.038 0.000 1.281 343 A HN 0.333 nan 8.150 nan 0.000 0.402 344 Q N 0.643 120.607 119.800 0.274 0.000 2.320 344 Q HA 0.655 4.995 4.340 0.000 0.000 0.272 344 Q C -2.556 173.543 176.000 0.165 0.000 1.023 344 Q CA -0.700 55.241 55.803 0.229 0.000 0.855 344 Q CB 2.233 31.130 28.738 0.265 0.000 1.367 344 Q HN 0.905 nan 8.270 nan 0.000 0.406 345 L N 2.471 123.760 121.223 0.111 0.000 2.580 345 L HA 0.557 4.897 4.340 0.000 0.000 0.266 345 L C 0.073 177.072 176.870 0.216 0.000 0.955 345 L CA 0.337 55.201 54.840 0.040 0.000 0.886 345 L CB 1.948 43.778 42.059 -0.382 0.000 1.263 345 L HN 0.761 nan 8.230 nan 0.000 0.406 346 G N 2.571 111.502 108.800 0.218 0.000 3.042 346 G HA2 0.575 4.535 3.960 0.000 0.000 0.212 346 G HA3 0.575 4.535 3.960 0.000 0.000 0.212 346 G C 0.215 175.288 174.900 0.287 0.000 1.166 346 G CA 0.679 45.930 45.100 0.252 0.000 0.767 346 G HN 0.929 nan 8.290 nan 0.000 0.546 347 A N 0.083 123.089 122.820 0.310 0.000 2.601 347 A HA 0.801 5.121 4.320 0.000 0.000 0.291 347 A C -0.943 176.775 177.584 0.224 0.000 1.075 347 A CA -1.011 51.174 52.037 0.246 0.000 0.671 347 A CB 1.138 20.238 19.000 0.167 0.000 1.277 347 A HN 0.475 nan 8.150 nan 0.000 0.417 348 R N 0.258 120.801 120.500 0.071 0.000 2.744 348 R HA 0.695 5.036 4.340 0.000 0.000 0.279 348 R C -0.619 175.619 176.300 -0.103 0.000 0.977 348 R CA -0.595 55.448 56.100 -0.095 0.000 0.906 348 R CB 0.825 30.960 30.300 -0.275 0.000 1.197 348 R HN 0.822 nan 8.270 nan 0.000 0.463 349 H N -0.224 118.756 119.070 -0.150 0.000 2.776 349 H HA -0.191 4.365 4.556 0.000 0.000 0.300 349 H C -0.919 174.390 175.328 -0.032 0.000 1.161 349 H CA 1.447 57.431 56.048 -0.108 0.000 1.147 349 H CB -0.746 28.931 29.762 -0.143 0.000 1.366 349 H HN 0.721 nan 8.280 nan 0.000 0.397 350 Q N 0.998 120.848 119.800 0.083 0.000 2.506 350 Q HA 0.332 4.672 4.340 0.000 0.000 0.242 350 Q C -0.291 175.768 176.000 0.099 0.000 1.060 350 Q CA -0.254 55.603 55.803 0.090 0.000 0.826 350 Q CB 0.579 29.371 28.738 0.089 0.000 1.169 350 Q HN 0.311 nan 8.270 nan 0.000 0.521 351 S N 0.899 116.657 115.700 0.095 0.000 2.460 351 S HA 0.156 4.626 4.470 0.000 0.000 0.211 351 S C 0.003 174.642 174.600 0.064 0.000 1.312 351 S CA -0.602 57.653 58.200 0.092 0.000 1.256 351 S CB 0.249 63.512 63.200 0.104 0.000 1.086 351 S HN 0.442 nan 8.310 nan 0.000 0.507 352 S N 0.992 116.727 115.700 0.059 0.000 3.266 352 S HA 0.230 4.700 4.470 0.000 0.000 0.209 352 S C 0.065 174.684 174.600 0.031 0.000 1.409 352 S CA -0.816 57.409 58.200 0.041 0.000 1.179 352 S CB -0.647 62.579 63.200 0.043 0.000 1.218 352 S HN 0.489 nan 8.310 nan 0.000 0.514 353 N N 1.891 120.605 118.700 0.023 0.000 2.182 353 N HA 0.012 4.752 4.740 0.000 0.000 0.283 353 N C -0.837 174.661 175.510 -0.019 0.000 1.380 353 N CA 0.612 53.661 53.050 -0.001 0.000 0.874 353 N CB 0.262 38.736 38.487 -0.022 0.000 1.190 353 N HN 0.428 nan 8.380 nan 0.000 0.494 354 V N 1.259 121.159 119.914 -0.023 0.000 2.852 354 V HA 0.165 4.285 4.120 0.000 0.000 0.300 354 V C -0.224 175.828 176.094 -0.071 0.000 1.205 354 V CA -1.058 61.216 62.300 -0.043 0.000 0.940 354 V CB 2.106 33.920 31.823 -0.015 0.000 1.047 354 V HN 0.632 nan 8.190 nan 0.000 0.429 355 S N 3.492 119.086 115.700 -0.178 0.000 2.565 355 S HA 0.710 5.180 4.470 0.000 0.000 0.274 355 S C 0.026 174.400 174.600 -0.377 0.000 1.309 355 S CA -0.297 57.659 58.200 -0.407 0.000 1.043 355 S CB -0.012 62.710 63.200 -0.798 0.000 0.939 355 S HN 1.026 nan 8.310 nan 0.000 0.504 356 F N -0.142 119.837 119.950 0.048 0.000 3.039 356 F HA -0.183 4.344 4.527 0.000 0.000 0.287 356 F C 1.176 176.973 175.800 -0.004 0.000 0.956 356 F CA -0.131 57.860 58.000 -0.015 0.000 0.971 356 F CB -2.072 36.894 39.000 -0.057 0.000 0.943 356 F HN 0.971 nan 8.300 nan 0.000 0.766 357 G N 0.536 109.424 108.800 0.147 0.000 2.553 357 G HA2 0.426 4.386 3.960 0.000 0.000 0.278 357 G HA3 0.426 4.386 3.960 0.000 0.000 0.278 357 G C -0.079 174.868 174.900 0.079 0.000 1.349 357 G CA -0.654 44.500 45.100 0.090 0.000 1.037 357 G HN 0.418 nan 8.290 nan 0.000 0.508 358 I N 0.578 121.180 120.570 0.052 0.000 2.662 358 I HA -0.039 4.131 4.170 0.000 0.000 0.285 358 I C -0.175 175.964 176.117 0.037 0.000 1.161 358 I CA -0.255 61.064 61.300 0.031 0.000 1.415 358 I CB 0.268 38.279 38.000 0.019 0.000 1.385 358 I HN 0.358 nan 8.210 nan 0.000 0.552 359 N N 6.577 125.289 118.700 0.020 0.000 2.500 359 N HA 0.062 4.802 4.740 0.000 0.000 0.236 359 N C 0.448 175.964 175.510 0.010 0.000 1.022 359 N CA -0.295 52.772 53.050 0.029 0.000 0.935 359 N CB 1.382 39.871 38.487 0.004 0.000 1.147 359 N HN 0.597 nan 8.380 nan 0.000 0.512 360 Q N 3.578 123.386 119.800 0.013 0.000 2.364 360 Q HA 0.050 4.390 4.340 0.000 0.000 0.209 360 Q C 1.387 177.371 176.000 -0.026 0.000 0.977 360 Q CA 1.564 57.330 55.803 -0.062 0.000 0.885 360 Q CB -0.188 28.479 28.738 -0.118 0.000 0.941 360 Q HN 0.728 nan 8.270 nan 0.000 0.464 361 A N -1.110 121.754 122.820 0.073 0.000 2.067 361 A HA -0.039 4.281 4.320 0.000 0.000 0.219 361 A C 1.746 179.385 177.584 0.092 0.000 1.158 361 A CA 1.433 53.552 52.037 0.136 0.000 0.661 361 A CB 0.051 19.153 19.000 0.170 0.000 0.801 361 A HN 0.247 nan 8.150 nan 0.000 0.452 362 V N -0.106 119.829 119.914 0.034 0.000 3.605 362 V HA 0.079 4.199 4.120 0.000 0.000 0.284 362 V C 0.056 176.138 176.094 -0.019 0.000 1.386 362 V CA -0.078 62.226 62.300 0.007 0.000 1.053 362 V CB -0.091 31.720 31.823 -0.020 0.000 0.857 362 V HN 0.338 nan 8.190 nan 0.000 0.436 363 E N 1.667 121.847 120.200 -0.032 0.000 2.338 363 E HA 0.202 4.552 4.350 0.000 0.000 0.272 363 E C 0.849 177.437 176.600 -0.020 0.000 1.029 363 E CA 0.267 56.640 56.400 -0.044 0.000 0.872 363 E CB 1.370 31.023 29.700 -0.078 0.000 1.015 363 E HN 0.386 nan 8.360 nan 0.000 0.417 364 T N -0.716 113.838 114.554 0.001 0.000 3.258 364 T HA 0.038 4.389 4.350 0.000 0.000 0.263 364 T C 0.615 175.357 174.700 0.071 0.000 0.983 364 T CA -0.604 61.526 62.100 0.050 0.000 0.907 364 T CB -0.356 68.530 68.868 0.030 0.000 1.096 364 T HN 0.318 nan 8.240 nan 0.000 0.556 365 N N 0.797 119.510 118.700 0.021 0.000 2.422 365 N HA 0.008 4.748 4.740 0.000 0.000 0.181 365 N C 0.357 175.886 175.510 0.031 0.000 1.080 365 N CA -0.142 52.923 53.050 0.025 0.000 0.893 365 N CB 0.070 38.551 38.487 -0.010 0.000 0.973 365 N HN 0.210 nan 8.380 nan 0.000 0.456 366 R N 1.065 121.570 120.500 0.009 0.000 2.540 366 R HA 0.243 4.583 4.340 0.000 0.000 0.287 366 R C -0.728 175.650 176.300 0.131 0.000 0.980 366 R CA -0.653 55.458 56.100 0.018 0.000 0.966 366 R CB 0.807 31.010 30.300 -0.162 0.000 1.106 366 R HN 0.117 nan 8.270 nan 0.000 0.480 367 D N 0.698 121.166 120.400 0.113 0.000 2.390 367 D HA -0.005 4.635 4.640 0.000 0.000 0.249 367 D C 0.088 176.449 176.300 0.102 0.000 1.144 367 D CA 0.062 54.158 54.000 0.161 0.000 0.880 367 D CB 0.611 41.472 40.800 0.102 0.000 1.182 367 D HN 0.405 nan 8.370 nan 0.000 0.451 368 W N 2.890 124.275 121.300 0.141 0.000 3.239 368 W HA 0.242 4.902 4.660 -0.000 0.000 0.348 368 W C 1.670 178.263 176.519 0.123 0.000 1.183 368 W CA 0.226 57.657 57.345 0.143 0.000 1.819 368 W CB -0.129 29.407 29.460 0.126 0.000 1.091 368 W HN 0.699 nan 8.180 nan 0.000 0.629 369 G N 1.019 109.965 108.800 0.244 0.000 2.660 369 G HA2 -0.449 3.511 3.960 0.000 0.000 0.338 369 G HA3 -0.449 3.511 3.960 0.000 0.000 0.338 369 G C 1.416 176.443 174.900 0.211 0.000 1.336 369 G CA 1.207 46.420 45.100 0.188 0.000 0.990 369 G HN 0.124 nan 8.290 nan 0.000 0.537 370 S N 0.725 116.527 115.700 0.170 0.000 2.462 370 S HA -0.146 4.324 4.470 0.000 0.000 0.243 370 S C 2.515 177.238 174.600 0.205 0.000 1.003 370 S CA 2.441 60.742 58.200 0.169 0.000 0.970 370 S CB -0.675 62.603 63.200 0.129 0.000 0.762 370 S HN 1.458 nan 8.310 nan 0.000 0.510 371 T N -0.390 114.309 114.554 0.241 0.000 3.025 371 T HA 0.027 4.377 4.350 0.000 0.000 0.270 371 T C 1.461 176.377 174.700 0.359 0.000 1.126 371 T CA 0.666 62.943 62.100 0.294 0.000 1.105 371 T CB -0.301 68.755 68.868 0.313 0.000 0.884 371 T HN 0.205 nan 8.240 nan 0.000 0.522 372 M N 0.775 120.555 119.600 0.300 0.000 2.447 372 M HA 0.259 4.739 4.480 0.000 0.000 0.264 372 M C 2.016 178.443 176.300 0.212 0.000 1.095 372 M CA 0.611 56.073 55.300 0.271 0.000 1.125 372 M CB -0.693 32.062 32.600 0.260 0.000 1.389 372 M HN 0.353 nan 8.290 nan 0.000 0.459 373 K N 0.471 120.985 120.400 0.189 0.000 2.032 373 K HA -0.149 4.171 4.320 0.000 0.000 0.209 373 K C -0.598 176.080 176.600 0.130 0.000 1.048 373 K CA 1.385 57.734 56.287 0.103 0.000 0.927 373 K CB -1.411 31.200 32.500 0.185 0.000 0.712 373 K HN 0.220 nan 8.250 nan 0.000 0.441 374 P HA -0.166 nan 4.420 nan 0.000 0.215 374 P C 1.481 178.940 177.300 0.265 0.000 1.153 374 P CA 1.261 64.498 63.100 0.229 0.000 0.853 374 P CB -0.119 31.608 31.700 0.044 0.000 0.788 375 I N -5.474 115.266 120.570 0.283 0.000 3.226 375 I HA 0.059 4.229 4.170 0.000 0.000 0.277 375 I C 1.069 177.312 176.117 0.209 0.000 1.243 375 I CA 1.154 62.631 61.300 0.296 0.000 1.459 375 I CB -0.772 37.373 38.000 0.242 0.000 1.093 375 I HN -0.205 nan 8.210 nan 0.000 0.453 376 T N 0.173 114.798 114.554 0.117 0.000 3.023 376 T HA 0.140 4.490 4.350 0.000 0.000 0.249 376 T C 1.022 175.677 174.700 -0.074 0.000 1.050 376 T CA 0.571 62.710 62.100 0.066 0.000 1.088 376 T CB 0.163 69.098 68.868 0.111 0.000 0.946 376 T HN 0.408 nan 8.240 nan 0.000 0.480 377 D N -0.263 120.027 120.400 -0.183 0.000 3.084 377 D HA 0.143 4.783 4.640 0.000 0.000 0.294 377 D C 1.635 177.728 176.300 -0.345 0.000 1.165 377 D CA 0.364 54.158 54.000 -0.343 0.000 1.008 377 D CB -0.266 40.169 40.800 -0.609 0.000 1.266 377 D HN 0.344 nan 8.370 nan 0.000 0.449 378 Y N 2.149 122.430 120.300 -0.033 0.000 2.184 378 Y HA 0.042 4.593 4.550 0.001 0.000 0.290 378 Y C 2.715 178.542 175.900 -0.122 0.000 1.129 378 Y CA 0.804 58.884 58.100 -0.034 0.000 1.144 378 Y CB -0.255 38.194 38.460 -0.019 0.000 0.995 378 Y HN -0.061 nan 8.280 nan 0.000 0.513 379 A N 0.875 123.695 122.820 -0.001 0.000 1.865 379 A HA -0.171 4.150 4.320 0.000 0.000 0.217 379 A C -0.232 177.008 177.584 -0.574 0.000 1.191 379 A CA 1.914 53.881 52.037 -0.116 0.000 0.623 379 A CB -1.889 17.182 19.000 0.118 0.000 0.826 379 A HN 0.272 nan 8.150 nan 0.000 0.444 380 P HA -0.117 nan 4.420 nan 0.000 0.216 380 P C 1.718 178.651 177.300 -0.611 0.000 1.150 380 P CA 1.890 64.282 63.100 -1.179 0.000 0.837 380 P CB -0.121 31.058 31.700 -0.868 0.000 0.786 381 A N -0.500 122.114 122.820 -0.343 0.000 1.858 381 A HA -0.177 4.143 4.320 0.000 0.000 0.216 381 A C 2.206 179.684 177.584 -0.178 0.000 1.190 381 A CA 1.599 53.484 52.037 -0.254 0.000 0.617 381 A CB -1.679 17.192 19.000 -0.215 0.000 0.827 381 A HN 0.115 nan 8.150 nan 0.000 0.443 382 L N -1.039 120.133 121.223 -0.085 0.000 2.093 382 L HA -0.153 4.187 4.340 0.000 0.000 0.208 382 L C 2.627 179.457 176.870 -0.066 0.000 1.085 382 L CA 1.550 56.378 54.840 -0.020 0.000 0.755 382 L CB -0.439 41.632 42.059 0.020 0.000 0.904 382 L HN 0.500 nan 8.230 nan 0.000 0.435 383 E N 0.390 120.476 120.200 -0.191 0.000 2.051 383 E HA -0.235 4.115 4.350 0.000 0.000 0.192 383 E C 1.668 178.196 176.600 -0.120 0.000 0.991 383 E CA 1.723 57.990 56.400 -0.222 0.000 0.799 383 E CB -0.261 29.157 29.700 -0.471 0.000 0.748 383 E HN 0.564 nan 8.360 nan 0.000 0.449 384 Y N -1.312 118.958 120.300 -0.050 0.000 2.461 384 Y HA 0.256 4.806 4.550 0.000 0.000 0.277 384 Y C 1.306 177.178 175.900 -0.046 0.000 1.182 384 Y CA -0.297 57.778 58.100 -0.042 0.000 1.276 384 Y CB 0.734 39.155 38.460 -0.065 0.000 1.087 384 Y HN 0.276 nan 8.280 nan 0.000 0.519 385 G N -0.105 108.741 108.800 0.076 0.000 2.143 385 G HA2 -0.302 3.658 3.960 0.000 0.000 0.249 385 G HA3 -0.302 3.658 3.960 0.000 0.000 0.249 385 G C 0.763 175.657 174.900 -0.011 0.000 0.981 385 G CA 0.468 45.594 45.100 0.044 0.000 0.665 385 G HN 0.268 nan 8.290 nan 0.000 0.528 386 V N -1.051 118.798 119.914 -0.109 0.000 2.626 386 V HA 0.117 4.237 4.120 0.000 0.000 0.252 386 V C 0.944 176.856 176.094 -0.303 0.000 1.067 386 V CA 1.591 63.720 62.300 -0.286 0.000 1.081 386 V CB -0.461 31.045 31.823 -0.528 0.000 0.686 386 V HN 0.438 nan 8.190 nan 0.000 0.468 387 Y N -1.023 119.279 120.300 0.003 0.000 2.477 387 Y HA 0.527 5.078 4.550 0.001 0.000 0.347 387 Y C 0.772 176.660 175.900 -0.020 0.000 0.981 387 Y CA -1.927 56.162 58.100 -0.018 0.000 1.033 387 Y CB 1.477 39.915 38.460 -0.037 0.000 1.245 387 Y HN -0.112 nan 8.280 nan 0.000 0.455 388 E N 0.792 121.080 120.200 0.146 0.000 2.476 388 E HA 0.143 4.493 4.350 0.000 0.000 0.199 388 E C -0.120 176.480 176.600 0.000 0.000 1.021 388 E CA 0.275 56.722 56.400 0.080 0.000 0.907 388 E CB 0.642 30.402 29.700 0.101 0.000 0.974 388 E HN 0.552 nan 8.360 nan 0.000 0.489 389 S N -1.130 114.518 115.700 -0.086 0.000 2.643 389 S HA 0.217 4.687 4.470 0.000 0.000 0.270 389 S C 0.706 175.111 174.600 -0.324 0.000 1.166 389 S CA -0.144 57.866 58.200 -0.317 0.000 0.815 389 S CB 1.220 64.012 63.200 -0.679 0.000 1.139 389 S HN -0.062 nan 8.310 nan 0.000 0.472 390 T N -2.089 112.238 114.554 -0.379 0.000 3.113 390 T HA 0.289 4.639 4.350 0.000 0.000 0.256 390 T C 1.533 176.085 174.700 -0.247 0.000 1.131 390 T CA 0.698 62.665 62.100 -0.222 0.000 1.074 390 T CB -0.386 68.428 68.868 -0.089 0.000 0.944 390 T HN 1.033 nan 8.240 nan 0.000 0.516 391 A N 1.303 123.786 122.820 -0.563 0.000 2.147 391 A HA 0.308 4.628 4.320 0.000 0.000 0.211 391 A C 1.316 178.580 177.584 -0.533 0.000 1.160 391 A CA -0.027 51.471 52.037 -0.900 0.000 0.781 391 A CB -0.709 17.666 19.000 -1.041 0.000 0.842 391 A HN 0.460 nan 8.150 nan 0.000 0.475 392 T N 2.155 116.475 114.554 -0.391 0.000 2.872 392 T HA 0.052 4.402 4.350 0.000 0.000 0.292 392 T C 0.233 174.737 174.700 -0.327 0.000 1.036 392 T CA 0.668 62.585 62.100 -0.304 0.000 1.136 392 T CB 0.061 68.723 68.868 -0.343 0.000 1.052 392 T HN 0.156 nan 8.240 nan 0.000 0.512 393 I N 5.094 125.527 120.570 -0.227 0.000 2.352 393 I HA 0.211 4.381 4.170 0.000 0.000 0.290 393 I C 0.866 176.830 176.117 -0.255 0.000 1.036 393 I CA -0.238 60.957 61.300 -0.175 0.000 1.336 393 I CB 0.158 38.123 38.000 -0.058 0.000 1.407 393 I HN 0.434 nan 8.210 nan 0.000 0.497 394 V N 4.831 124.570 119.914 -0.292 0.000 3.406 394 V HA 0.574 4.694 4.120 0.000 0.000 0.305 394 V C -0.493 175.415 176.094 -0.310 0.000 1.136 394 V CA -0.811 61.203 62.300 -0.476 0.000 1.011 394 V CB 1.548 33.174 31.823 -0.327 0.000 1.221 394 V HN 0.734 nan 8.190 nan 0.000 0.454 395 H N -0.356 118.687 119.070 -0.044 0.000 2.762 395 H HA 0.532 5.088 4.556 -0.000 0.000 0.310 395 H C -1.447 173.863 175.328 -0.030 0.000 1.004 395 H CA -0.321 55.705 56.048 -0.037 0.000 1.267 395 H CB 1.267 30.988 29.762 -0.069 0.000 1.437 395 H HN 0.802 nan 8.280 nan 0.000 0.498 396 D N 3.633 124.120 120.400 0.145 0.000 2.557 396 D HA 0.056 4.696 4.640 0.000 0.000 0.236 396 D C -0.319 176.109 176.300 0.213 0.000 1.154 396 D CA -0.480 53.609 54.000 0.150 0.000 0.985 396 D CB 0.293 41.177 40.800 0.139 0.000 1.010 396 D HN 0.731 nan 8.370 nan 0.000 0.516 397 E N 0.836 121.102 120.200 0.109 0.000 2.392 397 E HA 0.557 4.907 4.350 0.000 0.000 0.269 397 E C -2.801 173.584 176.600 -0.358 0.000 0.924 397 E CA -2.676 53.642 56.400 -0.136 0.000 0.784 397 E CB 1.141 30.781 29.700 -0.101 0.000 1.292 397 E HN -0.082 nan 8.360 nan 0.000 0.447 398 P HA -0.065 nan 4.420 nan 0.000 0.260 398 P C -1.618 175.610 177.300 -0.120 0.000 1.172 398 P CA 0.793 63.537 63.100 -0.594 0.000 0.760 398 P CB -0.215 31.178 31.700 -0.512 0.000 0.773 399 Y N 3.080 123.261 120.300 -0.199 0.000 2.482 399 Y HA 0.406 4.956 4.550 0.001 0.000 0.334 399 Y C -1.205 174.562 175.900 -0.222 0.000 1.091 399 Y CA -1.000 56.997 58.100 -0.171 0.000 1.027 399 Y CB 1.454 39.837 38.460 -0.128 0.000 1.306 399 Y HN 0.226 nan 8.280 nan 0.000 0.446 400 N N 3.314 121.588 118.700 -0.710 0.000 2.417 400 N HA 0.260 5.000 4.740 0.000 0.000 0.300 400 N C -1.494 173.560 175.510 -0.759 0.000 1.102 400 N CA -0.563 52.136 53.050 -0.584 0.000 0.886 400 N CB 0.907 39.191 38.487 -0.337 0.000 1.203 400 N HN 0.577 nan 8.380 nan 0.000 0.496 401 Y N 1.045 121.105 120.300 -0.399 0.000 2.805 401 Y HA 0.015 4.565 4.550 0.001 0.000 0.331 401 Y C -1.481 174.169 175.900 -0.416 0.000 1.241 401 Y CA -0.603 57.294 58.100 -0.338 0.000 1.546 401 Y CB -0.223 38.153 38.460 -0.140 0.000 1.248 401 Y HN 0.358 nan 8.280 nan 0.000 0.559 402 P HA -0.105 nan 4.420 nan 0.000 0.261 402 P C 0.731 177.913 177.300 -0.196 0.000 1.158 402 P CA 2.012 64.855 63.100 -0.429 0.000 0.758 402 P CB 0.322 31.535 31.700 -0.811 0.000 0.763 403 G N 1.451 110.176 108.800 -0.125 0.000 2.162 403 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 403 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 403 G C 0.209 175.086 174.900 -0.039 0.000 0.976 403 G CA 0.480 45.551 45.100 -0.048 0.000 0.655 403 G HN 0.671 nan 8.290 nan 0.000 0.533 404 T N -0.959 113.559 114.554 -0.061 0.000 2.812 404 T HA 0.552 4.902 4.350 0.000 0.000 0.294 404 T C 0.311 174.972 174.700 -0.064 0.000 1.159 404 T CA -0.587 61.489 62.100 -0.040 0.000 1.008 404 T CB 1.411 70.273 68.868 -0.009 0.000 1.289 404 T HN -0.030 nan 8.240 nan 0.000 0.514 405 N N 0.738 119.410 118.700 -0.045 0.000 2.230 405 N HA 0.105 4.845 4.740 0.000 0.000 0.202 405 N C -0.248 175.235 175.510 -0.045 0.000 1.119 405 N CA 0.115 53.130 53.050 -0.057 0.000 0.851 405 N CB 0.506 38.970 38.487 -0.039 0.000 0.990 405 N HN 0.495 nan 8.380 nan 0.000 0.497 406 T N 3.960 118.510 114.554 -0.007 0.000 2.779 406 T HA 0.157 4.507 4.350 0.000 0.000 0.296 406 T C -2.342 172.355 174.700 -0.005 0.000 0.938 406 T CA -0.885 61.241 62.100 0.044 0.000 1.119 406 T CB 1.494 70.435 68.868 0.121 0.000 0.891 406 T HN 0.131 nan 8.240 nan 0.000 0.526 407 P HA 0.250 nan 4.420 nan 0.000 0.279 407 P C -0.681 176.307 177.300 -0.520 0.000 1.239 407 P CA -0.489 62.371 63.100 -0.400 0.000 0.789 407 P CB 0.862 32.225 31.700 -0.561 0.000 0.933 408 V N 4.908 124.498 119.914 -0.541 0.000 2.368 408 V HA 0.160 4.280 4.120 0.000 0.000 0.266 408 V C 0.059 176.005 176.094 -0.248 0.000 1.045 408 V CA -0.124 61.886 62.300 -0.483 0.000 0.899 408 V CB -0.913 30.622 31.823 -0.479 0.000 1.006 408 V HN 0.426 nan 8.190 nan 0.000 0.470 409 Y N 3.504 123.826 120.300 0.036 0.000 2.387 409 Y HA 0.420 4.970 4.550 -0.000 0.000 0.330 409 Y C 0.892 176.775 175.900 -0.028 0.000 1.133 409 Y CA -0.733 57.372 58.100 0.008 0.000 1.152 409 Y CB 1.310 39.783 38.460 0.021 0.000 1.215 409 Y HN 0.525 nan 8.280 nan 0.000 0.466 410 N N 2.378 121.096 118.700 0.029 0.000 2.495 410 N HA -0.014 4.726 4.740 0.000 0.000 0.280 410 N C 0.928 176.401 175.510 -0.061 0.000 1.168 410 N CA -0.493 52.517 53.050 -0.066 0.000 0.978 410 N CB 0.718 39.010 38.487 -0.325 0.000 1.191 410 N HN 0.901 nan 8.380 nan 0.000 0.497 411 W N 1.624 122.918 121.300 -0.010 0.000 2.325 411 W HA -0.161 4.498 4.660 -0.001 0.000 0.299 411 W C 0.385 176.905 176.519 0.003 0.000 1.215 411 W CA 1.308 58.680 57.345 0.046 0.000 1.244 411 W CB -0.676 28.838 29.460 0.089 0.000 1.140 411 W HN 0.482 nan 8.180 nan 0.000 0.523 412 D N 0.044 119.605 120.400 -1.398 0.000 2.319 412 D HA -0.034 4.606 4.640 0.000 0.000 0.230 412 D C 1.082 176.984 176.300 -0.665 0.000 1.094 412 D CA -0.064 53.158 54.000 -1.297 0.000 0.856 412 D CB -0.756 39.012 40.800 -1.719 0.000 0.915 412 D HN 0.195 nan 8.370 nan 0.000 0.517 413 R N -0.803 119.397 120.500 -0.499 0.000 3.722 413 R HA -0.146 4.194 4.340 0.000 0.000 0.284 413 R C 0.572 176.575 176.300 -0.495 0.000 1.165 413 R CA 0.860 56.730 56.100 -0.383 0.000 0.779 413 R CB -1.633 28.468 30.300 -0.331 0.000 1.179 413 R HN 0.479 nan 8.270 nan 0.000 0.491 414 G N -1.296 107.090 108.800 -0.689 0.000 2.932 414 G HA2 0.665 4.625 3.960 0.000 0.000 0.283 414 G HA3 0.665 4.625 3.960 0.000 0.000 0.283 414 G C -1.378 172.907 174.900 -1.024 0.000 1.336 414 G CA -0.622 44.087 45.100 -0.651 0.000 1.056 414 G HN 0.125 nan 8.290 nan 0.000 0.522 415 Y N -1.098 119.154 120.300 -0.080 0.000 2.433 415 Y HA 0.434 4.984 4.550 -0.000 0.000 0.337 415 Y C -0.080 175.905 175.900 0.142 0.000 1.026 415 Y CA -0.931 57.131 58.100 -0.063 0.000 1.037 415 Y CB 2.107 40.567 38.460 -0.000 0.000 1.245 415 Y HN 0.328 nan 8.280 nan 0.000 0.443 416 F N 0.923 120.976 119.950 0.173 0.000 2.664 416 F HA 0.301 4.829 4.527 0.001 0.000 0.296 416 F C 1.592 177.469 175.800 0.129 0.000 1.125 416 F CA 0.400 58.486 58.000 0.144 0.000 1.444 416 F CB -0.559 38.550 39.000 0.183 0.000 1.114 416 F HN 0.833 nan 8.300 nan 0.000 0.576 417 G N 0.659 109.648 108.800 0.315 0.000 2.498 417 G HA2 -0.277 3.683 3.960 0.000 0.000 0.245 417 G HA3 -0.277 3.683 3.960 0.000 0.000 0.245 417 G C -0.145 174.865 174.900 0.183 0.000 1.204 417 G CA -0.449 44.768 45.100 0.195 0.000 0.933 417 G HN 0.170 nan 8.290 nan 0.000 0.574 418 N N 2.087 120.864 118.700 0.129 0.000 2.406 418 N HA 0.434 5.174 4.740 0.000 0.000 0.265 418 N C 0.522 176.084 175.510 0.087 0.000 1.203 418 N CA 1.084 54.203 53.050 0.114 0.000 0.945 418 N CB -0.083 38.447 38.487 0.071 0.000 1.165 418 N HN 0.836 nan 8.380 nan 0.000 0.485 419 I N -2.198 118.433 120.570 0.102 0.000 3.042 419 I HA 0.571 4.741 4.170 0.000 0.000 0.310 419 I C 0.485 176.616 176.117 0.022 0.000 1.117 419 I CA -1.111 60.250 61.300 0.101 0.000 1.003 419 I CB 1.994 40.196 38.000 0.338 0.000 1.228 419 I HN 0.164 nan 8.210 nan 0.000 0.443 420 T N 0.309 114.866 114.554 0.005 0.000 2.882 420 T HA 0.221 4.571 4.350 0.000 0.000 0.287 420 T C 0.876 175.521 174.700 -0.090 0.000 1.014 420 T CA -0.614 61.424 62.100 -0.103 0.000 1.049 420 T CB 1.572 70.354 68.868 -0.144 0.000 1.001 420 T HN 0.701 nan 8.240 nan 0.000 0.525 421 L N 0.834 121.916 121.223 -0.236 0.000 2.043 421 L HA -0.109 4.232 4.340 0.000 0.000 0.212 421 L C 2.854 179.574 176.870 -0.251 0.000 1.075 421 L CA 2.086 56.734 54.840 -0.319 0.000 0.752 421 L CB -1.102 40.703 42.059 -0.423 0.000 0.891 421 L HN 0.975 nan 8.230 nan 0.000 0.432 422 Q N -2.161 117.577 119.800 -0.103 0.000 2.124 422 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 422 Q C 2.208 178.217 176.000 0.015 0.000 0.977 422 Q CA 1.929 57.706 55.803 -0.044 0.000 0.850 422 Q CB -0.371 28.430 28.738 0.106 0.000 0.901 422 Q HN 0.658 nan 8.270 nan 0.000 0.429 423 Y N -0.021 120.262 120.300 -0.029 0.000 2.337 423 Y HA 0.038 4.589 4.550 0.002 0.000 0.293 423 Y C 2.023 177.936 175.900 0.021 0.000 1.123 423 Y CA 1.003 59.108 58.100 0.009 0.000 1.201 423 Y CB -0.329 38.153 38.460 0.036 0.000 1.011 423 Y HN 0.234 nan 8.280 nan 0.000 0.545 424 A N -0.283 122.531 122.820 -0.010 0.000 1.933 424 A HA -0.161 4.159 4.320 0.000 0.000 0.218 424 A C 2.118 179.635 177.584 -0.111 0.000 1.175 424 A CA 1.707 53.716 52.037 -0.047 0.000 0.628 424 A CB -1.043 17.936 19.000 -0.035 0.000 0.814 424 A HN 0.484 nan 8.150 nan 0.000 0.444 425 L N -0.380 120.711 121.223 -0.219 0.000 2.044 425 L HA -0.139 4.201 4.340 0.000 0.000 0.205 425 L C 2.496 179.287 176.870 -0.132 0.000 1.075 425 L CA 2.458 57.171 54.840 -0.212 0.000 0.747 425 L CB -0.836 41.002 42.059 -0.369 0.000 0.903 425 L HN 0.577 nan 8.230 nan 0.000 0.435 426 Q N -1.004 118.703 119.800 -0.155 0.000 2.062 426 Q HA -0.262 4.078 4.340 0.000 0.000 0.209 426 Q C 1.781 177.694 176.000 -0.144 0.000 0.996 426 Q CA 2.093 57.816 55.803 -0.134 0.000 0.859 426 Q CB -0.031 28.631 28.738 -0.127 0.000 0.920 426 Q HN 0.554 nan 8.270 nan 0.000 0.415 427 Q N -0.443 119.223 119.800 -0.224 0.000 2.403 427 Q HA 0.057 4.397 4.340 0.000 0.000 0.203 427 Q C 0.282 176.267 176.000 -0.025 0.000 0.932 427 Q CA 0.347 56.078 55.803 -0.121 0.000 0.945 427 Q CB 0.851 29.520 28.738 -0.114 0.000 1.045 427 Q HN 0.323 nan 8.270 nan 0.000 0.511 428 S N 1.371 117.055 115.700 -0.026 0.000 3.572 428 S HA -0.138 4.332 4.470 0.000 0.000 0.394 428 S C -0.405 174.240 174.600 0.074 0.000 0.923 428 S CA 0.057 58.281 58.200 0.040 0.000 1.291 428 S CB -0.564 62.657 63.200 0.035 0.000 0.914 428 S HN 0.263 nan 8.310 nan 0.000 0.545 429 R N 2.202 122.731 120.500 0.049 0.000 2.298 429 R HA 0.241 4.581 4.340 0.000 0.000 0.310 429 R C 1.373 177.715 176.300 0.071 0.000 1.068 429 R CA -0.555 55.557 56.100 0.020 0.000 0.957 429 R CB 0.414 30.690 30.300 -0.039 0.000 1.003 429 R HN 0.495 nan 8.270 nan 0.000 0.454 430 N N 1.699 120.441 118.700 0.071 0.000 2.106 430 N HA -0.133 4.607 4.740 0.000 0.000 0.188 430 N C 1.739 177.283 175.510 0.057 0.000 1.029 430 N CA 0.921 54.023 53.050 0.087 0.000 0.848 430 N CB -0.110 38.440 38.487 0.104 0.000 1.007 430 N HN 0.215 nan 8.380 nan 0.000 0.423 431 V N 2.382 122.321 119.914 0.041 0.000 2.231 431 V HA -0.205 3.915 4.120 0.000 0.000 0.248 431 V C -0.613 175.440 176.094 -0.067 0.000 1.054 431 V CA 2.019 64.331 62.300 0.020 0.000 1.015 431 V CB -1.593 30.277 31.823 0.079 0.000 0.638 431 V HN 0.234 nan 8.190 nan 0.000 0.444 432 P HA -0.154 nan 4.420 nan 0.000 0.216 432 P C 1.654 178.978 177.300 0.039 0.000 1.150 432 P CA 1.996 65.090 63.100 -0.009 0.000 0.837 432 P CB -0.151 31.585 31.700 0.061 0.000 0.786 433 A N -0.687 122.172 122.820 0.065 0.000 1.855 433 A HA -0.153 4.167 4.320 0.000 0.000 0.215 433 A C 2.320 179.881 177.584 -0.038 0.000 1.191 433 A CA 1.878 53.884 52.037 -0.051 0.000 0.613 433 A CB -1.672 17.332 19.000 0.007 0.000 0.829 433 A HN 0.009 nan 8.150 nan 0.000 0.442 434 V N 0.176 120.115 119.914 0.041 0.000 2.295 434 V HA -0.291 3.829 4.120 0.000 0.000 0.246 434 V C 2.568 178.737 176.094 0.124 0.000 1.049 434 V CA 2.449 64.831 62.300 0.136 0.000 1.024 434 V CB -0.880 31.030 31.823 0.146 0.000 0.648 434 V HN 0.823 nan 8.190 nan 0.000 0.447 435 E N 0.243 120.413 120.200 -0.049 0.000 2.070 435 E HA -0.264 4.086 4.350 0.000 0.000 0.197 435 E C 2.155 178.742 176.600 -0.023 0.000 1.004 435 E CA 2.207 58.491 56.400 -0.195 0.000 0.805 435 E CB -0.336 28.998 29.700 -0.609 0.000 0.744 435 E HN 0.581 nan 8.360 nan 0.000 0.451 436 T N 1.049 115.600 114.554 -0.004 0.000 2.720 436 T HA -0.177 4.173 4.350 0.000 0.000 0.268 436 T C 1.636 176.327 174.700 -0.015 0.000 1.037 436 T CA 1.255 63.367 62.100 0.020 0.000 1.144 436 T CB -0.332 68.547 68.868 0.019 0.000 0.864 436 T HN 0.165 nan 8.240 nan 0.000 0.444 437 L N 1.943 123.181 121.223 0.024 0.000 2.191 437 L HA 0.027 4.367 4.340 0.000 0.000 0.212 437 L C 1.873 178.873 176.870 0.217 0.000 1.103 437 L CA 1.548 56.440 54.840 0.087 0.000 0.769 437 L CB -0.908 41.237 42.059 0.142 0.000 0.908 437 L HN 0.158 nan 8.230 nan 0.000 0.438 438 N N -0.467 118.391 118.700 0.262 0.000 2.171 438 N HA -0.162 4.578 4.740 0.000 0.000 0.184 438 N C 1.754 177.354 175.510 0.151 0.000 1.021 438 N CA 1.455 54.686 53.050 0.302 0.000 0.854 438 N CB -0.014 38.558 38.487 0.141 0.000 0.994 438 N HN 0.346 nan 8.380 nan 0.000 0.426 439 K N -0.447 119.991 120.400 0.064 0.000 2.155 439 K HA 0.023 4.343 4.320 0.000 0.000 0.203 439 K C 1.726 178.314 176.600 -0.020 0.000 1.052 439 K CA 0.778 57.065 56.287 0.000 0.000 0.948 439 K CB 0.089 32.549 32.500 -0.067 0.000 0.728 439 K HN 0.033 nan 8.250 nan 0.000 0.448 440 V N 0.557 120.460 119.914 -0.018 0.000 2.548 440 V HA -0.027 4.093 4.120 0.000 0.000 0.249 440 V C 0.835 176.951 176.094 0.038 0.000 1.055 440 V CA 1.124 63.426 62.300 0.003 0.000 1.065 440 V CB -0.566 31.243 31.823 -0.022 0.000 0.681 440 V HN 0.616 nan 8.190 nan 0.000 0.462 441 G N -0.891 107.940 108.800 0.052 0.000 3.209 441 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 441 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 441 G C 0.022 174.927 174.900 0.008 0.000 1.065 441 G CA -0.148 44.977 45.100 0.042 0.000 0.812 441 G HN 0.138 nan 8.290 nan 0.000 0.573 442 L N 1.539 122.735 121.223 -0.045 0.000 1.989 442 L HA -0.171 4.169 4.340 0.000 0.000 0.211 442 L C 2.853 179.682 176.870 -0.068 0.000 1.071 442 L CA 2.302 57.063 54.840 -0.131 0.000 0.749 442 L CB -0.379 41.525 42.059 -0.258 0.000 0.890 442 L HN 0.830 nan 8.230 nan 0.000 0.431 443 N N 0.398 119.069 118.700 -0.047 0.000 2.069 443 N HA -0.238 4.503 4.740 0.000 0.000 0.191 443 N C 1.936 177.454 175.510 0.012 0.000 1.031 443 N CA 1.467 54.501 53.050 -0.026 0.000 0.852 443 N CB 0.068 38.537 38.487 -0.029 0.000 1.018 443 N HN 0.347 nan 8.380 nan 0.000 0.423 444 R N -0.033 120.482 120.500 0.024 0.000 2.276 444 R HA 0.183 4.523 4.340 0.000 0.000 0.203 444 R C 1.868 178.300 176.300 0.220 0.000 1.017 444 R CA 0.799 56.954 56.100 0.092 0.000 1.010 444 R CB -0.029 30.259 30.300 -0.020 0.000 0.900 444 R HN 0.092 nan 8.270 nan 0.000 0.469 445 A N 2.179 125.079 122.820 0.134 0.000 1.897 445 A HA -0.103 4.217 4.320 0.000 0.000 0.215 445 A C 2.127 179.809 177.584 0.163 0.000 1.181 445 A CA 1.208 53.322 52.037 0.129 0.000 0.620 445 A CB -0.316 18.708 19.000 0.039 0.000 0.821 445 A HN 0.350 nan 8.150 nan 0.000 0.443 446 K N -0.738 119.724 120.400 0.104 0.000 2.148 446 K HA -0.108 4.212 4.320 0.000 0.000 0.204 446 K C 1.792 178.445 176.600 0.089 0.000 1.050 446 K CA 1.720 58.066 56.287 0.098 0.000 0.942 446 K CB -0.217 32.312 32.500 0.047 0.000 0.724 446 K HN 0.410 nan 8.250 nan 0.000 0.446 447 T N 0.451 115.067 114.554 0.103 0.000 2.904 447 T HA -0.090 4.261 4.350 0.000 0.000 0.267 447 T C 1.238 175.990 174.700 0.087 0.000 1.059 447 T CA 0.913 63.060 62.100 0.079 0.000 1.137 447 T CB -0.242 68.677 68.868 0.086 0.000 0.879 447 T HN 0.268 nan 8.240 nan 0.000 0.467 448 F N 1.445 121.415 119.950 0.034 0.000 2.234 448 F HA 0.086 4.613 4.527 0.000 0.000 0.299 448 F C 1.756 177.507 175.800 -0.082 0.000 1.087 448 F CA 0.936 58.931 58.000 -0.009 0.000 1.340 448 F CB -0.252 38.744 39.000 -0.008 0.000 1.031 448 F HN 0.055 nan 8.300 nan 0.000 0.500 449 L N -0.201 121.062 121.223 0.067 0.000 2.156 449 L HA -0.181 4.159 4.340 0.000 0.000 0.208 449 L C 1.933 178.670 176.870 -0.221 0.000 1.095 449 L CA 1.340 56.144 54.840 -0.060 0.000 0.770 449 L CB -0.859 41.214 42.059 0.023 0.000 0.914 449 L HN 0.186 nan 8.230 nan 0.000 0.439 450 N N 0.122 118.719 118.700 -0.171 0.000 2.149 450 N HA -0.155 4.586 4.740 0.000 0.000 0.188 450 N C 1.867 177.177 175.510 -0.334 0.000 1.019 450 N CA 0.954 53.879 53.050 -0.208 0.000 0.857 450 N CB -0.245 38.171 38.487 -0.118 0.000 0.997 450 N HN 0.361 nan 8.380 nan 0.000 0.426 451 G N 0.622 109.194 108.800 -0.380 0.000 2.498 451 G HA2 -0.118 3.842 3.960 0.000 0.000 0.219 451 G HA3 -0.118 3.842 3.960 0.000 0.000 0.219 451 G C 1.093 175.578 174.900 -0.693 0.000 1.119 451 G CA 0.435 45.258 45.100 -0.461 0.000 0.766 451 G HN 0.208 nan 8.290 nan 0.000 0.552 452 L N -0.123 120.637 121.223 -0.772 0.000 2.910 452 L HA 0.364 4.704 4.340 0.000 0.000 0.252 452 L C 1.811 178.019 176.870 -1.104 0.000 1.195 452 L CA 0.268 54.530 54.840 -0.964 0.000 1.003 452 L CB 0.432 42.179 42.059 -0.521 0.000 1.328 452 L HN 0.257 nan 8.230 nan 0.000 0.540 453 G N 0.769 108.953 108.800 -1.028 0.000 2.212 453 G HA2 -0.296 3.664 3.960 0.000 0.000 0.266 453 G HA3 -0.296 3.664 3.960 0.000 0.000 0.266 453 G C 0.259 174.979 174.900 -0.301 0.000 0.978 453 G CA 0.094 44.864 45.100 -0.550 0.000 0.632 453 G HN 0.306 nan 8.290 nan 0.000 0.537 454 I N 0.826 121.214 120.570 -0.305 0.000 2.392 454 I HA 0.645 4.815 4.170 0.000 0.000 0.295 454 I C -0.126 175.840 176.117 -0.252 0.000 0.985 454 I CA -0.656 60.488 61.300 -0.260 0.000 1.221 454 I CB 1.753 39.610 38.000 -0.238 0.000 1.366 454 I HN 0.128 nan 8.210 nan 0.000 0.467 455 D N 3.810 124.040 120.400 -0.284 0.000 2.609 455 D HA 0.487 5.127 4.640 0.000 0.000 0.239 455 D C -1.684 174.497 176.300 -0.198 0.000 1.229 455 D CA -0.317 53.580 54.000 -0.173 0.000 0.808 455 D CB 1.588 42.382 40.800 -0.009 0.000 1.448 455 D HN 0.253 nan 8.370 nan 0.000 0.433 456 Y N 0.565 120.942 120.300 0.128 0.000 2.570 456 Y HA 0.370 4.920 4.550 -0.000 0.000 0.345 456 Y C -1.565 174.123 175.900 -0.352 0.000 1.014 456 Y CA -1.756 56.311 58.100 -0.055 0.000 1.063 456 Y CB 2.108 40.505 38.460 -0.106 0.000 1.272 456 Y HN 0.236 nan 8.280 nan 0.000 0.477 457 P HA -0.070 nan 4.420 nan 0.000 0.214 457 P C -0.526 176.625 177.300 -0.248 0.000 1.162 457 P CA 1.434 64.138 63.100 -0.660 0.000 0.879 457 P CB 0.362 31.687 31.700 -0.624 0.000 0.786 458 S N -1.077 114.489 115.700 -0.222 0.000 2.571 458 S HA 0.442 4.912 4.470 0.000 0.000 0.284 458 S C -0.613 173.684 174.600 -0.505 0.000 1.128 458 S CA -0.623 57.401 58.200 -0.292 0.000 0.970 458 S CB 1.257 64.303 63.200 -0.258 0.000 1.039 458 S HN -0.055 nan 8.310 nan 0.000 0.485 459 I N 4.091 124.369 120.570 -0.485 0.000 2.440 459 I HA 0.431 4.601 4.170 0.000 0.000 0.294 459 I C -0.764 174.876 176.117 -0.796 0.000 0.995 459 I CA -0.165 60.808 61.300 -0.545 0.000 1.306 459 I CB 0.461 38.309 38.000 -0.252 0.000 1.407 459 I HN 0.640 nan 8.210 nan 0.000 0.501 460 H N 5.514 124.385 119.070 -0.331 0.000 2.865 460 H HA 0.173 4.729 4.556 0.000 0.000 0.372 460 H C -0.248 174.907 175.328 -0.288 0.000 1.173 460 H CA -0.436 55.433 56.048 -0.299 0.000 1.147 460 H CB 1.264 30.902 29.762 -0.206 0.000 1.805 460 H HN 0.580 nan 8.280 nan 0.000 0.553 461 Y N 0.984 121.338 120.300 0.090 0.000 2.241 461 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 461 Y C 2.745 178.729 175.900 0.139 0.000 1.166 461 Y CA 1.762 59.938 58.100 0.126 0.000 1.203 461 Y CB -0.026 38.574 38.460 0.233 0.000 0.977 461 Y HN 0.576 nan 8.280 nan 0.000 0.529 462 S N -0.064 115.716 115.700 0.133 0.000 2.402 462 S HA -0.265 4.205 4.470 0.000 0.000 0.233 462 S C 1.385 176.033 174.600 0.079 0.000 1.030 462 S CA 1.648 59.888 58.200 0.067 0.000 1.003 462 S CB -0.881 62.262 63.200 -0.094 0.000 0.813 462 S HN 0.571 nan 8.310 nan 0.000 0.477 463 N N 1.898 120.585 118.700 -0.022 0.000 2.571 463 N HA 0.274 5.014 4.740 0.000 0.000 0.189 463 N C 1.482 177.013 175.510 0.033 0.000 1.154 463 N CA 0.558 53.553 53.050 -0.091 0.000 0.907 463 N CB -0.256 37.978 38.487 -0.422 0.000 0.977 463 N HN 0.632 nan 8.380 nan 0.000 0.449 464 A N 0.638 123.516 122.820 0.097 0.000 2.119 464 A HA 0.029 4.349 4.320 0.000 0.000 0.217 464 A C 1.554 179.205 177.584 0.110 0.000 1.153 464 A CA 0.732 52.829 52.037 0.100 0.000 0.692 464 A CB -0.388 18.701 19.000 0.149 0.000 0.799 464 A HN 0.507 nan 8.150 nan 0.000 0.458 465 I N -5.535 115.123 120.570 0.146 0.000 4.263 465 I HA 0.414 4.584 4.170 0.000 0.000 0.335 465 I C -0.123 176.094 176.117 0.167 0.000 1.389 465 I CA -0.135 61.260 61.300 0.158 0.000 1.156 465 I CB 0.413 38.514 38.000 0.169 0.000 1.510 465 I HN 0.033 nan 8.210 nan 0.000 0.566 466 S N 0.648 116.444 115.700 0.158 0.000 2.536 466 S HA 0.466 4.936 4.470 0.000 0.000 0.271 466 S C 0.530 175.247 174.600 0.195 0.000 1.134 466 S CA 0.227 58.525 58.200 0.163 0.000 0.897 466 S CB 1.901 65.171 63.200 0.117 0.000 1.094 466 S HN 0.344 nan 8.310 nan 0.000 0.473 467 S N 2.885 118.751 115.700 0.276 0.000 2.556 467 S HA 0.174 4.644 4.470 0.000 0.000 0.216 467 S C 0.389 175.210 174.600 0.368 0.000 0.970 467 S CA -0.164 58.278 58.200 0.404 0.000 0.912 467 S CB -0.574 62.873 63.200 0.412 0.000 0.790 467 S HN 0.681 nan 8.310 nan 0.000 0.504 468 N N 2.450 121.279 118.700 0.216 0.000 2.411 468 N HA 0.171 4.911 4.740 0.000 0.000 0.265 468 N C -0.471 175.119 175.510 0.132 0.000 1.266 468 N CA 0.681 53.826 53.050 0.157 0.000 0.889 468 N CB 0.588 39.131 38.487 0.093 0.000 1.069 468 N HN 0.326 nan 8.380 nan 0.000 0.476 469 T N 0.804 115.465 114.554 0.178 0.000 2.916 469 T HA 0.323 4.674 4.350 0.000 0.000 0.292 469 T C 1.481 176.239 174.700 0.096 0.000 1.064 469 T CA -0.124 62.072 62.100 0.160 0.000 1.011 469 T CB 0.867 69.938 68.868 0.339 0.000 1.152 469 T HN 0.637 nan 8.240 nan 0.000 0.510 470 T N 0.515 115.101 114.554 0.054 0.000 2.777 470 T HA 0.122 4.473 4.350 0.000 0.000 0.266 470 T C 0.501 175.220 174.700 0.032 0.000 1.040 470 T CA 0.811 62.927 62.100 0.028 0.000 1.141 470 T CB -0.267 68.608 68.868 0.012 0.000 0.868 470 T HN 0.657 nan 8.240 nan 0.000 0.444 471 E N 2.046 122.257 120.200 0.017 0.000 2.231 471 E HA 0.425 4.775 4.350 0.000 0.000 0.277 471 E C -0.604 176.096 176.600 0.166 0.000 0.999 471 E CA -0.487 55.956 56.400 0.071 0.000 0.827 471 E CB 1.434 31.157 29.700 0.038 0.000 1.101 471 E HN 0.500 nan 8.360 nan 0.000 0.393 472 S N 2.073 117.863 115.700 0.149 0.000 2.512 472 S HA 0.414 4.884 4.470 0.000 0.000 0.291 472 S C -0.823 173.849 174.600 0.120 0.000 1.151 472 S CA -0.859 57.420 58.200 0.132 0.000 1.120 472 S CB 0.427 63.676 63.200 0.080 0.000 1.029 472 S HN 0.335 nan 8.310 nan 0.000 0.485 473 D N 1.023 121.504 120.400 0.135 0.000 2.585 473 D HA 0.370 5.010 4.640 0.000 0.000 0.254 473 D C 0.720 176.998 176.300 -0.037 0.000 1.067 473 D CA -0.900 53.108 54.000 0.013 0.000 1.090 473 D CB 1.150 41.882 40.800 -0.112 0.000 1.408 473 D HN 0.403 nan 8.370 nan 0.000 0.554 474 K N 0.350 120.696 120.400 -0.090 0.000 2.296 474 K HA -0.041 4.279 4.320 0.000 0.000 0.200 474 K C 1.309 177.830 176.600 -0.132 0.000 1.048 474 K CA 0.873 57.108 56.287 -0.087 0.000 0.966 474 K CB 0.226 32.675 32.500 -0.085 0.000 0.754 474 K HN 0.339 nan 8.250 nan 0.000 0.466 475 K N -0.838 119.419 120.400 -0.238 0.000 2.137 475 K HA -0.032 4.288 4.320 0.000 0.000 0.202 475 K C -0.118 176.303 176.600 -0.298 0.000 1.052 475 K CA 0.303 56.395 56.287 -0.325 0.000 0.961 475 K CB -0.152 32.057 32.500 -0.485 0.000 0.741 475 K HN -0.098 nan 8.250 nan 0.000 0.452 476 Y N 1.723 121.975 120.300 -0.079 0.000 2.304 476 Y HA 0.442 4.992 4.550 -0.000 0.000 0.328 476 Y C 1.227 177.067 175.900 -0.099 0.000 1.123 476 Y CA 0.433 58.472 58.100 -0.102 0.000 1.218 476 Y CB 1.030 39.488 38.460 -0.003 0.000 1.207 476 Y HN 0.528 nan 8.280 nan 0.000 0.495 477 G N 0.653 109.414 108.800 -0.065 0.000 2.548 477 G HA2 0.337 4.297 3.960 0.000 0.000 0.208 477 G HA3 0.337 4.297 3.960 0.000 0.000 0.208 477 G C -1.312 173.525 174.900 -0.105 0.000 1.308 477 G CA -0.514 44.582 45.100 -0.007 0.000 0.924 477 G HN 1.144 nan 8.290 nan 0.000 0.540 478 A N -0.892 121.914 122.820 -0.022 0.000 2.454 478 A HA 1.097 5.417 4.320 0.000 0.000 0.302 478 A C 0.133 177.569 177.584 -0.247 0.000 1.079 478 A CA 0.791 52.690 52.037 -0.231 0.000 0.731 478 A CB 1.728 20.517 19.000 -0.351 0.000 1.299 478 A HN 2.529 nan 8.150 nan 0.000 0.413 479 S N -0.533 114.904 115.700 -0.438 0.000 2.607 479 S HA 0.562 5.032 4.470 0.000 0.000 0.273 479 S C 0.930 175.292 174.600 -0.396 0.000 1.148 479 S CA 0.151 58.259 58.200 -0.154 0.000 0.833 479 S CB 1.061 64.238 63.200 -0.039 0.000 1.130 479 S HN 1.840 nan 8.310 nan 0.000 0.470 480 S N 0.345 116.097 115.700 0.086 0.000 2.374 480 S HA -0.260 4.210 4.470 0.000 0.000 0.227 480 S C 1.532 176.109 174.600 -0.038 0.000 1.037 480 S CA 1.564 59.820 58.200 0.092 0.000 1.024 480 S CB -0.984 62.462 63.200 0.410 0.000 0.861 480 S HN 0.840 nan 8.310 nan 0.000 0.456 481 E N 1.640 121.845 120.200 0.008 0.000 2.033 481 E HA -0.243 4.107 4.350 0.000 0.000 0.199 481 E C 2.115 178.690 176.600 -0.041 0.000 1.011 481 E CA 1.471 57.880 56.400 0.016 0.000 0.815 481 E CB -0.200 29.534 29.700 0.056 0.000 0.755 481 E HN 0.633 nan 8.360 nan 0.000 0.451 482 K N -0.506 119.831 120.400 -0.106 0.000 2.097 482 K HA -0.106 4.214 4.320 0.000 0.000 0.205 482 K C 2.229 178.746 176.600 -0.138 0.000 1.050 482 K CA 1.222 57.444 56.287 -0.109 0.000 0.938 482 K CB -0.084 32.321 32.500 -0.158 0.000 0.718 482 K HN 0.237 nan 8.250 nan 0.000 0.442 483 M N 0.423 119.835 119.600 -0.314 0.000 2.175 483 M HA -0.074 4.406 4.480 0.000 0.000 0.264 483 M C 2.392 178.639 176.300 -0.088 0.000 1.063 483 M CA 1.311 56.423 55.300 -0.313 0.000 1.119 483 M CB -1.072 31.069 32.600 -0.764 0.000 1.377 483 M HN 0.134 nan 8.290 nan 0.000 0.415 484 A N 0.157 122.949 122.820 -0.048 0.000 1.902 484 A HA 0.023 4.343 4.320 0.000 0.000 0.217 484 A C 2.431 180.099 177.584 0.141 0.000 1.181 484 A CA 2.062 54.153 52.037 0.089 0.000 0.623 484 A CB -0.913 18.149 19.000 0.104 0.000 0.818 484 A HN 0.462 nan 8.150 nan 0.000 0.443 485 A N -0.177 122.706 122.820 0.105 0.000 1.933 485 A HA 0.181 4.501 4.320 0.000 0.000 0.218 485 A C 2.484 180.196 177.584 0.214 0.000 1.175 485 A CA 2.033 54.154 52.037 0.140 0.000 0.628 485 A CB -0.955 18.149 19.000 0.173 0.000 0.814 485 A HN 0.990 nan 8.150 nan 0.000 0.444 486 A N -1.221 121.711 122.820 0.186 0.000 1.858 486 A HA -0.085 4.235 4.320 0.000 0.000 0.216 486 A C 2.057 179.667 177.584 0.043 0.000 1.190 486 A CA 1.595 53.693 52.037 0.102 0.000 0.617 486 A CB -0.881 18.180 19.000 0.103 0.000 0.827 486 A HN 0.531 nan 8.150 nan 0.000 0.443 487 Y N 0.065 120.370 120.300 0.008 0.000 2.421 487 Y HA 0.008 4.558 4.550 0.000 0.000 0.292 487 Y C 2.783 178.637 175.900 -0.076 0.000 1.136 487 Y CA 0.166 58.341 58.100 0.124 0.000 1.255 487 Y CB -0.665 38.020 38.460 0.375 0.000 0.991 487 Y HN 0.345 nan 8.280 nan 0.000 0.552 488 A N -0.066 122.827 122.820 0.121 0.000 1.972 488 A HA -0.114 4.206 4.320 0.000 0.000 0.219 488 A C 2.486 180.042 177.584 -0.048 0.000 1.169 488 A CA 1.549 53.618 52.037 0.053 0.000 0.635 488 A CB -1.028 18.033 19.000 0.102 0.000 0.810 488 A HN 0.369 nan 8.150 nan 0.000 0.446 489 A N -1.054 121.697 122.820 -0.116 0.000 1.972 489 A HA -0.017 4.303 4.320 0.000 0.000 0.219 489 A C 1.965 179.396 177.584 -0.254 0.000 1.169 489 A CA 1.348 53.275 52.037 -0.183 0.000 0.635 489 A CB -0.717 18.117 19.000 -0.275 0.000 0.810 489 A HN 0.532 nan 8.150 nan 0.000 0.446 490 F N -0.048 119.737 119.950 -0.274 0.000 2.084 490 F HA -0.081 4.447 4.527 0.001 0.000 0.296 490 F C 2.869 178.440 175.800 -0.382 0.000 1.111 490 F CA 0.814 58.586 58.000 -0.381 0.000 1.224 490 F CB -0.320 38.327 39.000 -0.588 0.000 0.991 490 F HN 0.267 nan 8.300 nan 0.000 0.471 491 A N 1.181 123.769 122.820 -0.387 0.000 1.908 491 A HA -0.275 4.045 4.320 0.000 0.000 0.218 491 A C 1.640 179.450 177.584 0.376 0.000 1.181 491 A CA 2.187 54.275 52.037 0.085 0.000 0.627 491 A CB -1.082 17.981 19.000 0.105 0.000 0.818 491 A HN 0.575 nan 8.150 nan 0.000 0.445 492 N N -1.937 116.873 118.700 0.182 0.000 2.336 492 N HA 0.328 5.068 4.740 0.000 0.000 0.189 492 N C 0.811 176.435 175.510 0.189 0.000 1.113 492 N CA 1.127 54.293 53.050 0.194 0.000 0.858 492 N CB 0.139 38.719 38.487 0.156 0.000 0.970 492 N HN 0.789 nan 8.380 nan 0.000 0.471 493 G N -1.858 107.051 108.800 0.182 0.000 2.143 493 G HA2 0.118 4.078 3.960 0.000 0.000 0.175 493 G HA3 0.118 4.078 3.960 0.000 0.000 0.175 493 G C 0.607 175.562 174.900 0.092 0.000 1.004 493 G CA -0.141 45.056 45.100 0.161 0.000 0.671 493 G HN 1.290 nan 8.290 nan 0.000 0.512 494 G N -1.711 107.113 108.800 0.039 0.000 2.135 494 G HA2 0.161 4.121 3.960 0.000 0.000 0.183 494 G HA3 0.161 4.121 3.960 0.000 0.000 0.183 494 G C -0.021 174.844 174.900 -0.059 0.000 1.004 494 G CA 0.473 45.560 45.100 -0.021 0.000 0.677 494 G HN 1.549 nan 8.290 nan 0.000 0.512 495 T N 0.365 114.893 114.554 -0.045 0.000 2.792 495 T HA 0.517 4.867 4.350 0.000 0.000 0.280 495 T C -0.840 173.777 174.700 -0.139 0.000 0.990 495 T CA -0.454 61.576 62.100 -0.116 0.000 0.960 495 T CB 1.965 70.761 68.868 -0.120 0.000 0.939 495 T HN 0.482 nan 8.240 nan 0.000 0.439 496 Y N 3.486 123.589 120.300 -0.328 0.000 2.326 496 Y HA 0.540 5.090 4.550 -0.000 0.000 0.337 496 Y C -1.521 174.155 175.900 -0.375 0.000 1.023 496 Y CA -1.322 56.616 58.100 -0.270 0.000 1.143 496 Y CB 0.475 38.786 38.460 -0.249 0.000 1.183 496 Y HN 0.593 nan 8.280 nan 0.000 0.485 497 Y N 5.471 125.271 120.300 -0.834 0.000 2.335 497 Y HA 0.291 4.841 4.550 -0.000 0.000 0.338 497 Y C 0.112 175.427 175.900 -0.975 0.000 0.977 497 Y CA -1.103 56.581 58.100 -0.694 0.000 1.114 497 Y CB 1.255 39.514 38.460 -0.334 0.000 1.182 497 Y HN 0.511 nan 8.280 nan 0.000 0.463 498 K N 5.461 125.526 120.400 -0.560 0.000 2.451 498 K HA 0.135 4.455 4.320 0.000 0.000 0.280 498 K C -2.634 173.878 176.600 -0.147 0.000 1.020 498 K CA -1.325 54.794 56.287 -0.281 0.000 1.008 498 K CB 0.381 32.846 32.500 -0.058 0.000 0.917 498 K HN 0.302 nan 8.250 nan 0.000 0.478 499 P HA -0.024 nan 4.420 nan 0.000 0.264 499 P C -0.808 176.406 177.300 -0.143 0.000 1.193 499 P CA 0.426 63.446 63.100 -0.133 0.000 0.763 499 P CB 0.519 32.157 31.700 -0.104 0.000 0.810 500 M N 3.190 122.660 119.600 -0.216 0.000 2.393 500 M HA 0.265 4.745 4.480 0.000 0.000 0.316 500 M C -0.104 176.044 176.300 -0.254 0.000 1.087 500 M CA -0.400 54.817 55.300 -0.138 0.000 0.937 500 M CB 1.700 34.284 32.600 -0.026 0.000 1.668 500 M HN 0.394 nan 8.290 nan 0.000 0.438 501 Y N 1.840 122.102 120.300 -0.064 0.000 2.498 501 Y HA 0.369 4.919 4.550 0.000 0.000 0.259 501 Y C 0.871 176.812 175.900 0.069 0.000 1.086 501 Y CA -0.166 57.918 58.100 -0.027 0.000 1.287 501 Y CB 0.587 38.883 38.460 -0.275 0.000 1.146 501 Y HN 0.557 nan 8.280 nan 0.000 0.523 502 I N -2.067 118.561 120.570 0.098 0.000 2.689 502 I HA 0.392 4.562 4.170 0.000 0.000 0.299 502 I C 0.474 176.652 176.117 0.102 0.000 1.059 502 I CA -0.778 60.544 61.300 0.037 0.000 1.055 502 I CB 2.075 39.942 38.000 -0.221 0.000 1.243 502 I HN 0.057 nan 8.210 nan 0.000 0.425 503 H N 3.842 122.987 119.070 0.125 0.000 3.058 503 H HA 0.471 5.027 4.556 0.000 0.000 0.266 503 H C -0.723 174.850 175.328 0.409 0.000 1.135 503 H CA -0.372 55.833 56.048 0.261 0.000 1.174 503 H CB 0.819 30.674 29.762 0.154 0.000 1.581 503 H HN 0.782 nan 8.280 nan 0.000 0.553 504 K N 1.157 121.625 120.400 0.114 0.000 2.600 504 K HA 0.368 4.688 4.320 0.000 0.000 0.262 504 K C -1.918 174.800 176.600 0.196 0.000 0.935 504 K CA -0.401 55.929 56.287 0.073 0.000 0.866 504 K CB 2.484 34.750 32.500 -0.389 0.000 1.354 504 K HN 0.062 nan 8.250 nan 0.000 0.419 505 V N -0.216 119.798 119.914 0.167 0.000 2.876 505 V HA 0.774 4.894 4.120 0.000 0.000 0.312 505 V C -1.194 174.785 176.094 -0.192 0.000 1.085 505 V CA -0.777 61.511 62.300 -0.020 0.000 0.945 505 V CB 1.899 33.638 31.823 -0.139 0.000 1.017 505 V HN 0.379 nan 8.190 nan 0.000 0.428 506 V N 4.464 124.256 119.914 -0.203 0.000 2.376 506 V HA 0.517 4.637 4.120 0.000 0.000 0.287 506 V C -0.372 175.572 176.094 -0.249 0.000 1.015 506 V CA -0.262 61.945 62.300 -0.155 0.000 0.834 506 V CB 1.013 32.860 31.823 0.040 0.000 1.001 506 V HN 0.780 nan 8.190 nan 0.000 0.428 507 F N 2.272 122.221 119.950 -0.002 0.000 2.410 507 F HA 0.176 4.703 4.527 0.000 0.000 0.334 507 F C 1.997 177.777 175.800 -0.033 0.000 1.134 507 F CA 0.322 58.295 58.000 -0.046 0.000 1.227 507 F CB 0.985 39.928 39.000 -0.095 0.000 1.194 507 F HN 0.623 nan 8.300 nan 0.000 0.571 508 S N -0.625 115.156 115.700 0.135 0.000 2.488 508 S HA -0.262 4.208 4.470 0.000 0.000 0.246 508 S C 1.181 175.820 174.600 0.064 0.000 0.992 508 S CA 1.498 59.739 58.200 0.069 0.000 0.963 508 S CB -0.900 62.326 63.200 0.044 0.000 0.754 508 S HN 0.815 nan 8.310 nan 0.000 0.519 509 D N 0.212 120.664 120.400 0.085 0.000 2.216 509 D HA 0.326 4.966 4.640 0.000 0.000 0.208 509 D C 1.585 177.917 176.300 0.052 0.000 0.960 509 D CA 0.973 55.001 54.000 0.047 0.000 0.861 509 D CB -0.663 40.145 40.800 0.014 0.000 0.985 509 D HN 0.560 nan 8.370 nan 0.000 0.493 510 G N -0.731 108.120 108.800 0.085 0.000 2.813 510 G HA2 -0.153 3.807 3.960 0.000 0.000 0.194 510 G HA3 -0.153 3.807 3.960 0.000 0.000 0.194 510 G C 0.226 175.174 174.900 0.078 0.000 1.010 510 G CA 0.107 45.246 45.100 0.064 0.000 0.771 510 G HN 0.497 nan 8.290 nan 0.000 0.485 511 S N 1.254 117.020 115.700 0.111 0.000 2.565 511 S HA 0.569 5.039 4.470 0.000 0.000 0.276 511 S C 0.294 175.038 174.600 0.239 0.000 1.326 511 S CA 0.588 58.859 58.200 0.119 0.000 1.045 511 S CB 0.786 64.023 63.200 0.062 0.000 0.918 511 S HN 0.700 nan 8.310 nan 0.000 0.505 512 E N 1.973 122.262 120.200 0.148 0.000 2.339 512 E HA 0.669 5.019 4.350 0.000 0.000 0.262 512 E C -1.395 175.263 176.600 0.096 0.000 0.934 512 E CA -1.219 55.251 56.400 0.118 0.000 0.802 512 E CB 1.099 30.799 29.700 -0.000 0.000 1.275 512 E HN 0.290 nan 8.360 nan 0.000 0.427 513 K N 0.709 121.120 120.400 0.018 0.000 2.471 513 K HA 0.261 4.581 4.320 0.000 0.000 0.252 513 K C -1.654 174.725 176.600 -0.369 0.000 0.938 513 K CA -0.442 55.751 56.287 -0.156 0.000 0.796 513 K CB 1.946 34.396 32.500 -0.083 0.000 1.161 513 K HN 0.588 nan 8.250 nan 0.000 0.425 514 E N 3.920 123.857 120.200 -0.439 0.000 2.166 514 E HA 0.362 4.712 4.350 0.000 0.000 0.275 514 E C -1.198 175.089 176.600 -0.520 0.000 0.941 514 E CA -0.747 55.457 56.400 -0.327 0.000 0.784 514 E CB 0.645 30.256 29.700 -0.149 0.000 1.115 514 E HN 0.414 nan 8.360 nan 0.000 0.399 515 F N 2.634 122.606 119.950 0.037 0.000 2.388 515 F HA 0.217 4.744 4.527 -0.000 0.000 0.358 515 F C 0.580 176.422 175.800 0.069 0.000 1.122 515 F CA -0.856 57.179 58.000 0.059 0.000 1.056 515 F CB 1.524 40.567 39.000 0.072 0.000 1.155 515 F HN 0.262 nan 8.300 nan 0.000 0.461 516 S N 2.194 117.985 115.700 0.152 0.000 2.548 516 S HA 0.251 4.721 4.470 0.000 0.000 0.277 516 S C 0.033 174.712 174.600 0.132 0.000 1.315 516 S CA -0.945 57.324 58.200 0.115 0.000 1.050 516 S CB 0.540 63.780 63.200 0.066 0.000 0.918 516 S HN 0.572 nan 8.310 nan 0.000 0.497 517 N N 2.482 121.255 118.700 0.122 0.000 3.324 517 N HA 0.180 4.920 4.740 0.000 0.000 0.302 517 N C -0.754 174.897 175.510 0.235 0.000 1.360 517 N CA -0.179 52.962 53.050 0.151 0.000 1.190 517 N CB 0.641 39.167 38.487 0.065 0.000 1.462 517 N HN 0.439 nan 8.380 nan 0.000 0.532 518 V N 0.441 120.437 119.914 0.136 0.000 2.521 518 V HA 0.330 4.450 4.120 0.000 0.000 0.286 518 V C 1.190 177.237 176.094 -0.078 0.000 1.034 518 V CA -0.558 61.780 62.300 0.064 0.000 1.045 518 V CB 0.840 32.675 31.823 0.021 0.000 0.974 518 V HN 0.377 nan 8.190 nan 0.000 0.480 519 G N 3.170 111.810 108.800 -0.268 0.000 2.388 519 G HA2 0.615 4.575 3.960 0.000 0.000 0.330 519 G HA3 0.615 4.575 3.960 0.000 0.000 0.330 519 G C -0.465 174.197 174.900 -0.396 0.000 1.142 519 G CA -0.401 44.228 45.100 -0.784 0.000 0.908 519 G HN 0.619 nan 8.290 nan 0.000 0.473 520 T N 0.716 115.078 114.554 -0.322 0.000 2.807 520 T HA 0.380 4.730 4.350 0.000 0.000 0.279 520 T C 0.310 174.922 174.700 -0.146 0.000 0.993 520 T CA -0.628 61.377 62.100 -0.157 0.000 0.970 520 T CB 1.653 70.479 68.868 -0.071 0.000 0.950 520 T HN 0.632 nan 8.240 nan 0.000 0.441 521 R N 2.089 122.521 120.500 -0.112 0.000 2.449 521 R HA 0.409 4.750 4.340 0.000 0.000 0.296 521 R C 0.746 176.977 176.300 -0.116 0.000 1.047 521 R CA 0.149 56.191 56.100 -0.095 0.000 1.018 521 R CB 0.051 30.320 30.300 -0.053 0.000 0.962 521 R HN 0.777 nan 8.270 nan 0.000 0.428 522 A N 5.926 128.648 122.820 -0.163 0.000 2.288 522 A HA 0.248 4.568 4.320 0.000 0.000 0.216 522 A C 0.287 177.689 177.584 -0.304 0.000 1.199 522 A CA 0.266 52.124 52.037 -0.298 0.000 0.891 522 A CB 0.100 18.852 19.000 -0.414 0.000 0.923 522 A HN 0.802 nan 8.150 nan 0.000 0.500 523 M N -2.123 117.406 119.600 -0.119 0.000 2.694 523 M HA 0.461 4.941 4.480 0.000 0.000 0.276 523 M C -1.839 174.487 176.300 0.044 0.000 1.167 523 M CA -0.784 54.533 55.300 0.028 0.000 0.849 523 M CB 1.000 33.679 32.600 0.131 0.000 1.705 523 M HN -0.141 nan 8.290 nan 0.000 0.504 524 K N 1.067 121.511 120.400 0.074 0.000 2.319 524 K HA 0.040 4.361 4.320 0.000 0.000 0.265 524 K C 0.673 177.324 176.600 0.085 0.000 1.000 524 K CA 0.112 56.442 56.287 0.071 0.000 0.943 524 K CB 0.766 33.310 32.500 0.074 0.000 0.950 524 K HN 0.755 nan 8.250 nan 0.000 0.485 525 E N 1.373 121.624 120.200 0.084 0.000 2.130 525 E HA -0.223 4.127 4.350 0.000 0.000 0.196 525 E C 1.521 178.201 176.600 0.133 0.000 0.998 525 E CA 2.506 58.971 56.400 0.108 0.000 0.806 525 E CB -0.151 29.604 29.700 0.092 0.000 0.738 525 E HN 0.767 nan 8.360 nan 0.000 0.459 526 T N -2.936 111.683 114.554 0.108 0.000 2.777 526 T HA -0.120 4.230 4.350 0.000 0.000 0.266 526 T C 2.025 176.804 174.700 0.131 0.000 1.040 526 T CA 1.645 63.813 62.100 0.114 0.000 1.141 526 T CB -0.918 67.998 68.868 0.080 0.000 0.868 526 T HN 0.079 nan 8.240 nan 0.000 0.444 527 T N 2.194 116.814 114.554 0.110 0.000 2.746 527 T HA 0.106 4.456 4.350 0.000 0.000 0.267 527 T C 2.502 177.284 174.700 0.136 0.000 1.039 527 T CA 1.256 63.418 62.100 0.105 0.000 1.142 527 T CB -0.832 68.097 68.868 0.102 0.000 0.866 527 T HN 0.593 nan 8.240 nan 0.000 0.444 528 A N 0.488 123.409 122.820 0.169 0.000 1.902 528 A HA -0.123 4.197 4.320 0.000 0.000 0.217 528 A C 2.109 179.727 177.584 0.057 0.000 1.181 528 A CA 1.621 53.774 52.037 0.193 0.000 0.623 528 A CB -1.066 18.035 19.000 0.169 0.000 0.818 528 A HN 0.599 nan 8.150 nan 0.000 0.443 529 Y N 0.001 120.293 120.300 -0.013 0.000 2.200 529 Y HA -0.180 4.370 4.550 -0.001 0.000 0.290 529 Y C 2.384 178.224 175.900 -0.100 0.000 1.137 529 Y CA 2.080 60.142 58.100 -0.064 0.000 1.163 529 Y CB -0.240 38.231 38.460 0.018 0.000 0.988 529 Y HN 0.268 nan 8.280 nan 0.000 0.518 530 M N -1.210 118.416 119.600 0.042 0.000 2.099 530 M HA -0.253 4.227 4.480 0.000 0.000 0.262 530 M C 2.059 178.244 176.300 -0.191 0.000 1.067 530 M CA 1.404 56.674 55.300 -0.051 0.000 1.124 530 M CB -0.321 32.282 32.600 0.004 0.000 1.353 530 M HN 0.293 nan 8.290 nan 0.000 0.410 531 M N -0.293 119.188 119.600 -0.199 0.000 2.117 531 M HA -0.135 4.345 4.480 0.000 0.000 0.262 531 M C 2.205 178.227 176.300 -0.464 0.000 1.065 531 M CA 1.812 56.898 55.300 -0.357 0.000 1.114 531 M CB -1.666 30.632 32.600 -0.502 0.000 1.361 531 M HN 0.262 nan 8.290 nan 0.000 0.408 532 T N 0.154 114.426 114.554 -0.469 0.000 2.708 532 T HA -0.177 4.173 4.350 0.000 0.000 0.266 532 T C 1.494 175.878 174.700 -0.527 0.000 1.037 532 T CA 1.892 63.665 62.100 -0.545 0.000 1.146 532 T CB -0.392 67.990 68.868 -0.809 0.000 0.865 532 T HN 0.364 nan 8.240 nan 0.000 0.435 533 D N 0.616 120.689 120.400 -0.544 0.000 2.104 533 D HA -0.083 4.557 4.640 0.000 0.000 0.194 533 D C 2.123 178.259 176.300 -0.273 0.000 0.994 533 D CA 1.282 55.030 54.000 -0.420 0.000 0.830 533 D CB -0.129 40.446 40.800 -0.375 0.000 0.959 533 D HN 0.332 nan 8.370 nan 0.000 0.452 534 M N -0.837 118.606 119.600 -0.262 0.000 2.175 534 M HA -0.068 4.412 4.480 0.000 0.000 0.264 534 M C 2.175 178.351 176.300 -0.208 0.000 1.063 534 M CA 0.948 56.122 55.300 -0.210 0.000 1.119 534 M CB -0.154 32.309 32.600 -0.228 0.000 1.377 534 M HN 0.139 nan 8.290 nan 0.000 0.415 535 M N 0.443 119.882 119.600 -0.269 0.000 2.476 535 M HA -0.125 4.355 4.480 0.000 0.000 0.262 535 M C 1.960 178.145 176.300 -0.192 0.000 1.079 535 M CA 1.064 56.216 55.300 -0.247 0.000 1.104 535 M CB -0.234 32.170 32.600 -0.326 0.000 1.409 535 M HN 0.225 nan 8.290 nan 0.000 0.467 536 K N -0.434 119.857 120.400 -0.182 0.000 2.296 536 K HA -0.020 4.300 4.320 0.000 0.000 0.200 536 K C 1.534 178.119 176.600 -0.024 0.000 1.048 536 K CA 1.694 57.929 56.287 -0.088 0.000 0.966 536 K CB -0.765 31.697 32.500 -0.063 0.000 0.754 536 K HN 0.301 nan 8.250 nan 0.000 0.466 537 T N -1.413 113.118 114.554 -0.037 0.000 3.085 537 T HA 0.042 4.393 4.350 0.000 0.000 0.263 537 T C 1.914 176.628 174.700 0.025 0.000 1.127 537 T CA 0.289 62.407 62.100 0.031 0.000 1.103 537 T CB -0.149 68.740 68.868 0.036 0.000 0.921 537 T HN -0.005 nan 8.240 nan 0.000 0.510 538 V N 0.812 120.714 119.914 -0.021 0.000 2.488 538 V HA 0.045 4.165 4.120 0.000 0.000 0.246 538 V C 2.428 178.533 176.094 0.017 0.000 1.046 538 V CA 1.004 63.294 62.300 -0.016 0.000 1.053 538 V CB -0.503 31.291 31.823 -0.049 0.000 0.679 538 V HN 0.366 nan 8.190 nan 0.000 0.458 539 L N 0.420 121.667 121.223 0.041 0.000 2.209 539 L HA -0.049 4.291 4.340 0.000 0.000 0.207 539 L C 2.709 179.539 176.870 -0.067 0.000 1.094 539 L CA 2.228 57.122 54.840 0.090 0.000 0.790 539 L CB -1.129 41.052 42.059 0.204 0.000 0.932 539 L HN 0.582 nan 8.230 nan 0.000 0.447 540 T N -3.672 110.771 114.554 -0.184 0.000 2.770 540 T HA -0.142 4.208 4.350 0.000 0.000 0.258 540 T C 1.285 175.545 174.700 -0.734 0.000 1.039 540 T CA 1.222 62.951 62.100 -0.618 0.000 1.143 540 T CB -0.443 68.120 68.868 -0.509 0.000 0.866 540 T HN 0.244 nan 8.240 nan 0.000 0.428 541 Y N 1.010 121.234 120.300 -0.126 0.000 2.675 541 Y HA 0.609 5.160 4.550 0.001 0.000 0.248 541 Y C 1.424 177.291 175.900 -0.055 0.000 1.161 541 Y CA -1.051 56.999 58.100 -0.083 0.000 1.203 541 Y CB 0.691 39.126 38.460 -0.042 0.000 1.262 541 Y HN 0.470 nan 8.280 nan 0.000 0.544 542 G N -0.128 108.697 108.800 0.042 0.000 3.008 542 G HA2 0.242 4.202 3.960 0.000 0.000 0.181 542 G HA3 0.242 4.202 3.960 0.000 0.000 0.181 542 G C 1.019 175.908 174.900 -0.019 0.000 1.309 542 G CA 0.187 45.290 45.100 0.005 0.000 1.009 542 G HN 0.095 nan 8.290 nan 0.000 0.584 543 T N -2.500 112.036 114.554 -0.030 0.000 2.962 543 T HA 0.096 4.446 4.350 0.000 0.000 0.270 543 T C 1.638 176.348 174.700 0.017 0.000 1.088 543 T CA 1.249 63.325 62.100 -0.041 0.000 1.127 543 T CB -0.054 68.777 68.868 -0.062 0.000 0.883 543 T HN 0.720 nan 8.240 nan 0.000 0.493 544 G N 0.686 109.532 108.800 0.077 0.000 4.084 544 G HA2 0.311 4.271 3.960 0.000 0.000 0.293 544 G HA3 0.311 4.271 3.960 0.000 0.000 0.293 544 G C 0.881 175.843 174.900 0.103 0.000 1.303 544 G CA -0.706 44.517 45.100 0.205 0.000 1.289 544 G HN 0.406 nan 8.290 nan 0.000 0.609 545 R N -0.074 120.437 120.500 0.018 0.000 2.240 545 R HA 0.072 4.412 4.340 0.000 0.000 0.203 545 R C 1.675 177.976 176.300 0.002 0.000 1.011 545 R CA 0.569 56.659 56.100 -0.017 0.000 1.007 545 R CB -0.027 30.230 30.300 -0.072 0.000 0.911 545 R HN 0.402 nan 8.270 nan 0.000 0.468 546 N N -0.717 117.964 118.700 -0.031 0.000 2.521 546 N HA -0.005 4.735 4.740 0.000 0.000 0.188 546 N C 0.296 175.753 175.510 -0.088 0.000 1.146 546 N CA 0.325 53.343 53.050 -0.053 0.000 0.893 546 N CB 0.543 38.984 38.487 -0.076 0.000 0.975 546 N HN 0.154 nan 8.380 nan 0.000 0.451 547 A N -0.407 122.350 122.820 -0.104 0.000 2.571 547 A HA 0.097 4.417 4.320 0.000 0.000 0.274 547 A C -0.344 177.240 177.584 0.000 0.000 1.196 547 A CA -0.468 51.487 52.037 -0.136 0.000 0.957 547 A CB -0.079 18.595 19.000 -0.543 0.000 1.150 547 A HN 0.342 nan 8.150 nan 0.000 0.539 548 Y N 0.516 120.764 120.300 -0.086 0.000 2.359 548 Y HA 0.551 5.101 4.550 -0.000 0.000 0.330 548 Y C -0.602 175.222 175.900 -0.126 0.000 1.143 548 Y CA -0.236 57.808 58.100 -0.093 0.000 1.318 548 Y CB 0.425 38.824 38.460 -0.101 0.000 1.234 548 Y HN 0.137 nan 8.280 nan 0.000 0.522 549 L N 7.046 127.626 121.223 -1.071 0.000 2.457 549 L HA 0.414 4.754 4.340 0.000 0.000 0.266 549 L C 0.810 176.937 176.870 -1.239 0.000 0.979 549 L CA -0.547 53.689 54.840 -1.007 0.000 0.857 549 L CB 1.693 43.128 42.059 -1.039 0.000 1.213 549 L HN 0.878 nan 8.230 nan 0.000 0.418 550 A N 4.155 126.455 122.820 -0.866 0.000 2.084 550 A HA -0.149 4.171 4.320 0.000 0.000 0.221 550 A C 1.522 179.015 177.584 -0.152 0.000 1.161 550 A CA 1.584 53.406 52.037 -0.358 0.000 0.653 550 A CB -0.379 18.657 19.000 0.060 0.000 0.802 550 A HN 0.940 nan 8.150 nan 0.000 0.457 551 W N -2.552 118.651 121.300 -0.161 0.000 3.220 551 W HA 0.557 5.217 4.660 -0.000 0.000 0.328 551 W C -0.411 176.059 176.519 -0.081 0.000 1.205 551 W CA -0.621 56.672 57.345 -0.087 0.000 1.773 551 W CB -0.499 28.920 29.460 -0.068 0.000 1.086 551 W HN 0.189 nan 8.180 nan 0.000 0.622 552 L N 4.647 125.464 121.223 -0.676 0.000 2.343 552 L HA 0.537 4.877 4.340 0.000 0.000 0.278 552 L C -2.514 174.195 176.870 -0.269 0.000 0.996 552 L CA -2.685 51.816 54.840 -0.565 0.000 0.831 552 L CB 1.467 42.894 42.059 -1.054 0.000 1.232 552 L HN -0.307 nan 8.230 nan 0.000 0.413 553 P HA 0.191 nan 4.420 nan 0.000 0.273 553 P C -1.567 175.850 177.300 0.194 0.000 1.319 553 P CA -0.050 63.087 63.100 0.061 0.000 0.885 553 P CB 0.379 32.098 31.700 0.031 0.000 1.015 554 Q N 2.481 122.416 119.800 0.225 0.000 2.565 554 Q HA 0.861 5.201 4.340 0.000 0.000 0.294 554 Q C -1.998 174.022 176.000 0.034 0.000 1.005 554 Q CA -1.336 54.617 55.803 0.250 0.000 0.771 554 Q CB 1.922 30.749 28.738 0.149 0.000 1.486 554 Q HN 0.298 nan 8.270 nan 0.000 0.422 555 A N -0.065 122.589 122.820 -0.276 0.000 2.539 555 A HA 1.002 5.322 4.320 0.000 0.000 0.296 555 A C -0.697 176.578 177.584 -0.515 0.000 1.073 555 A CA -0.100 51.663 52.037 -0.457 0.000 0.700 555 A CB 2.028 20.617 19.000 -0.686 0.000 1.296 555 A HN 1.108 nan 8.150 nan 0.000 0.405 556 G N -0.056 108.566 108.800 -0.296 0.000 2.600 556 G HA2 0.609 4.569 3.960 0.000 0.000 0.293 556 G HA3 0.609 4.569 3.960 0.000 0.000 0.293 556 G C -1.821 172.864 174.900 -0.359 0.000 1.408 556 G CA -0.593 44.294 45.100 -0.355 0.000 0.782 556 G HN 0.838 nan 8.290 nan 0.000 0.482 557 K N -0.036 120.023 120.400 -0.569 0.000 2.498 557 K HA 0.722 5.042 4.320 0.000 0.000 0.254 557 K C 0.104 176.409 176.600 -0.492 0.000 0.933 557 K CA -0.316 55.773 56.287 -0.330 0.000 0.806 557 K CB 1.661 34.166 32.500 0.007 0.000 1.301 557 K HN 0.926 nan 8.250 nan 0.000 0.432 558 T N -0.623 113.803 114.554 -0.213 0.000 2.912 558 T HA 0.890 5.240 4.350 0.000 0.000 0.280 558 T C 0.208 174.905 174.700 -0.005 0.000 0.989 558 T CA -0.658 61.396 62.100 -0.076 0.000 0.995 558 T CB 1.607 70.500 68.868 0.041 0.000 1.077 558 T HN 0.620 nan 8.240 nan 0.000 0.531 559 G N -0.362 108.451 108.800 0.021 0.000 2.742 559 G HA2 0.566 4.526 3.960 0.000 0.000 0.296 559 G HA3 0.566 4.526 3.960 0.000 0.000 0.296 559 G C -1.354 173.555 174.900 0.015 0.000 1.436 559 G CA -0.774 44.353 45.100 0.044 0.000 0.928 559 G HN 0.829 nan 8.290 nan 0.000 0.520 560 T N 0.899 115.474 114.554 0.035 0.000 3.011 560 T HA 0.614 4.964 4.350 0.000 0.000 0.303 560 T C 0.357 175.068 174.700 0.018 0.000 0.997 560 T CA -0.369 61.744 62.100 0.022 0.000 1.007 560 T CB 1.372 70.299 68.868 0.097 0.000 1.017 560 T HN 1.044 nan 8.240 nan 0.000 0.443 561 S N 3.159 118.832 115.700 -0.045 0.000 2.686 561 S HA 0.766 5.236 4.470 0.000 0.000 0.270 561 S C 0.006 174.530 174.600 -0.126 0.000 1.194 561 S CA -0.717 57.450 58.200 -0.054 0.000 0.990 561 S CB 0.779 63.935 63.200 -0.074 0.000 1.029 561 S HN 0.798 nan 8.310 nan 0.000 0.560 562 N N -1.437 117.185 118.700 -0.129 0.000 2.629 562 N HA 0.401 5.141 4.740 0.000 0.000 0.279 562 N C -2.010 173.366 175.510 -0.224 0.000 1.344 562 N CA -0.894 52.061 53.050 -0.159 0.000 0.789 562 N CB 0.007 38.497 38.487 0.004 0.000 1.508 562 N HN 0.708 nan 8.380 nan 0.000 0.516 563 Y N -0.726 119.568 120.300 -0.010 0.000 2.387 563 Y HA 0.388 4.939 4.550 0.000 0.000 0.330 563 Y C 1.259 177.170 175.900 0.018 0.000 1.133 563 Y CA -0.648 57.452 58.100 -0.000 0.000 1.152 563 Y CB 1.592 40.043 38.460 -0.014 0.000 1.215 563 Y HN 0.673 nan 8.280 nan 0.000 0.466 564 T N -2.385 112.293 114.554 0.206 0.000 2.754 564 T HA 0.031 4.381 4.350 0.000 0.000 0.286 564 T C 0.741 175.512 174.700 0.119 0.000 0.997 564 T CA -0.559 61.619 62.100 0.129 0.000 0.982 564 T CB 0.680 69.607 68.868 0.099 0.000 1.027 564 T HN 0.603 nan 8.240 nan 0.000 0.529 565 D N -0.054 120.398 120.400 0.086 0.000 2.097 565 D HA -0.136 4.504 4.640 0.000 0.000 0.195 565 D C 1.919 178.256 176.300 0.061 0.000 0.989 565 D CA 1.026 55.065 54.000 0.065 0.000 0.827 565 D CB -0.178 40.654 40.800 0.053 0.000 0.966 565 D HN 0.692 nan 8.370 nan 0.000 0.456 566 E N 1.221 121.463 120.200 0.071 0.000 2.070 566 E HA -0.213 4.138 4.350 0.000 0.000 0.197 566 E C 1.844 178.520 176.600 0.126 0.000 1.004 566 E CA 1.121 57.570 56.400 0.082 0.000 0.805 566 E CB 0.064 29.816 29.700 0.087 0.000 0.744 566 E HN 0.411 nan 8.360 nan 0.000 0.451 567 E N 0.048 120.328 120.200 0.133 0.000 2.047 567 E HA -0.131 4.219 4.350 0.000 0.000 0.191 567 E C 2.366 178.975 176.600 0.014 0.000 0.987 567 E CA 1.051 57.531 56.400 0.133 0.000 0.799 567 E CB -0.125 29.648 29.700 0.122 0.000 0.752 567 E HN 0.300 nan 8.360 nan 0.000 0.449 568 I N 1.306 121.878 120.570 0.003 0.000 2.208 568 I HA -0.287 3.883 4.170 0.000 0.000 0.245 568 I C 2.204 178.291 176.117 -0.049 0.000 1.097 568 I CA 1.345 62.617 61.300 -0.047 0.000 1.363 568 I CB -0.225 37.779 38.000 0.008 0.000 1.051 568 I HN 0.126 nan 8.210 nan 0.000 0.413 569 E N 0.466 120.652 120.200 -0.024 0.000 2.086 569 E HA -0.102 4.248 4.350 0.000 0.000 0.190 569 E C 1.560 178.106 176.600 -0.089 0.000 0.975 569 E CA 1.053 57.427 56.400 -0.043 0.000 0.813 569 E CB -0.109 29.576 29.700 -0.024 0.000 0.768 569 E HN 0.604 nan 8.360 nan 0.000 0.457 570 N N -0.692 117.938 118.700 -0.116 0.000 2.373 570 N HA 0.021 4.761 4.740 0.000 0.000 0.181 570 N C 1.117 176.266 175.510 -0.601 0.000 1.082 570 N CA 0.252 53.113 53.050 -0.316 0.000 0.885 570 N CB 0.424 38.708 38.487 -0.340 0.000 0.977 570 N HN 0.158 nan 8.380 nan 0.000 0.462 571 H N -0.761 118.244 119.070 -0.108 0.000 3.400 571 H HA 0.216 4.772 4.556 0.000 0.000 0.251 571 H C -0.099 175.110 175.328 -0.198 0.000 1.040 571 H CA -0.147 55.817 56.048 -0.140 0.000 1.175 571 H CB 1.453 31.128 29.762 -0.145 0.000 1.487 571 H HN 0.010 nan 8.280 nan 0.000 0.505 572 I N 2.860 123.346 120.570 -0.141 0.000 2.337 572 I HA 0.068 4.238 4.170 0.000 0.000 0.291 572 I C 0.815 176.858 176.117 -0.123 0.000 1.046 572 I CA 0.147 61.328 61.300 -0.199 0.000 1.324 572 I CB 1.063 38.903 38.000 -0.266 0.000 1.409 572 I HN 0.029 nan 8.210 nan 0.000 0.494 573 K N 3.256 123.594 120.400 -0.104 0.000 2.493 573 K HA 0.161 4.481 4.320 0.000 0.000 0.207 573 K C 0.403 176.971 176.600 -0.054 0.000 1.033 573 K CA -0.011 56.232 56.287 -0.074 0.000 1.161 573 K CB 0.532 32.992 32.500 -0.067 0.000 0.873 573 K HN 0.570 nan 8.250 nan 0.000 0.491 574 T N -0.760 113.762 114.554 -0.052 0.000 2.900 574 T HA 0.143 4.493 4.350 0.000 0.000 0.303 574 T C 0.567 175.260 174.700 -0.011 0.000 1.142 574 T CA -0.702 61.383 62.100 -0.026 0.000 1.007 574 T CB 1.583 70.440 68.868 -0.018 0.000 1.156 574 T HN 0.079 nan 8.240 nan 0.000 0.490 575 S N 2.340 118.045 115.700 0.010 0.000 2.548 575 S HA 0.180 4.650 4.470 0.000 0.000 0.215 575 S C 0.704 175.341 174.600 0.062 0.000 0.976 575 S CA -0.356 57.861 58.200 0.029 0.000 0.908 575 S CB -0.012 63.205 63.200 0.028 0.000 0.781 575 S HN 0.666 nan 8.310 nan 0.000 0.519 576 Q N 1.248 121.084 119.800 0.061 0.000 2.421 576 Q HA 0.247 4.588 4.340 0.000 0.000 0.255 576 Q C -0.547 175.538 176.000 0.142 0.000 1.013 576 Q CA -0.325 55.540 55.803 0.103 0.000 0.895 576 Q CB 0.257 29.042 28.738 0.079 0.000 1.271 576 Q HN 0.507 nan 8.270 nan 0.000 0.460 577 F N 3.024 123.008 119.950 0.057 0.000 2.571 577 F HA 0.153 4.681 4.527 0.001 0.000 0.384 577 F C -0.103 175.739 175.800 0.070 0.000 1.058 577 F CA -0.150 57.893 58.000 0.071 0.000 1.200 577 F CB 0.226 39.256 39.000 0.050 0.000 1.077 577 F HN 0.211 nan 8.300 nan 0.000 0.558 578 V N 2.775 122.404 119.914 -0.476 0.000 3.141 578 V HA 1.039 5.159 4.120 0.000 0.000 0.312 578 V C -0.736 175.141 176.094 -0.362 0.000 1.157 578 V CA -0.640 61.506 62.300 -0.256 0.000 1.041 578 V CB 1.093 32.921 31.823 0.008 0.000 1.071 578 V HN 1.293 nan 8.190 nan 0.000 0.441 579 A N 1.445 124.200 122.820 -0.109 0.000 2.599 579 A HA 0.853 5.173 4.320 0.000 0.000 0.294 579 A C -2.994 174.447 177.584 -0.239 0.000 1.055 579 A CA -0.744 51.129 52.037 -0.272 0.000 0.683 579 A CB 1.356 20.195 19.000 -0.267 0.000 1.278 579 A HN 0.555 nan 8.150 nan 0.000 0.412 580 P HA 0.154 nan 4.420 nan 0.000 0.230 580 P C -0.418 176.805 177.300 -0.129 0.000 1.168 580 P CA 1.083 64.029 63.100 -0.257 0.000 0.793 580 P CB 0.311 31.768 31.700 -0.405 0.000 0.851 581 D N -0.516 119.775 120.400 -0.181 0.000 2.819 581 D HA 0.347 4.987 4.640 0.000 0.000 0.232 581 D C -0.859 175.310 176.300 -0.218 0.000 1.160 581 D CA -0.138 53.743 54.000 -0.198 0.000 0.858 581 D CB 2.562 43.320 40.800 -0.071 0.000 1.610 581 D HN -0.195 nan 8.370 nan 0.000 0.481 582 E N 1.522 121.533 120.200 -0.314 0.000 2.256 582 E HA 0.612 4.962 4.350 0.000 0.000 0.268 582 E C -1.728 174.709 176.600 -0.271 0.000 0.877 582 E CA -0.492 55.779 56.400 -0.215 0.000 0.757 582 E CB 1.376 30.972 29.700 -0.173 0.000 1.183 582 E HN 0.341 nan 8.360 nan 0.000 0.418 583 L N 3.216 124.346 121.223 -0.155 0.000 2.376 583 L HA 0.736 5.076 4.340 0.000 0.000 0.258 583 L C -1.076 175.834 176.870 0.067 0.000 1.013 583 L CA -0.987 53.771 54.840 -0.137 0.000 0.822 583 L CB 1.744 43.637 42.059 -0.276 0.000 1.388 583 L HN 0.553 nan 8.230 nan 0.000 0.413 584 F N 0.809 120.755 119.950 -0.007 0.000 2.596 584 F HA 0.809 5.336 4.527 -0.000 0.000 0.311 584 F C -1.253 174.538 175.800 -0.014 0.000 1.116 584 F CA -0.461 57.512 58.000 -0.045 0.000 0.957 584 F CB 1.999 40.926 39.000 -0.122 0.000 1.250 584 F HN 0.516 nan 8.300 nan 0.000 0.444 585 A N 3.828 126.224 122.820 -0.707 0.000 2.499 585 A HA 0.775 5.095 4.320 0.000 0.000 0.280 585 A C -0.821 176.392 177.584 -0.618 0.000 1.135 585 A CA 0.044 51.778 52.037 -0.507 0.000 0.744 585 A CB 0.665 19.161 19.000 -0.839 0.000 1.213 585 A HN 1.207 nan 8.150 nan 0.000 0.434 586 G N 0.472 109.140 108.800 -0.219 0.000 3.042 586 G HA2 0.860 4.820 3.960 0.000 0.000 0.278 586 G HA3 0.860 4.820 3.960 0.000 0.000 0.278 586 G C -1.095 174.102 174.900 0.496 0.000 1.371 586 G CA -0.516 44.575 45.100 -0.015 0.000 1.009 586 G HN 1.778 nan 8.290 nan 0.000 0.523 587 Y N -2.370 118.239 120.300 0.516 0.000 2.638 587 Y HA 0.668 5.218 4.550 -0.000 0.000 0.334 587 Y C -0.096 176.108 175.900 0.507 0.000 1.182 587 Y CA -0.842 57.560 58.100 0.504 0.000 1.102 587 Y CB 0.430 39.165 38.460 0.457 0.000 1.343 587 Y HN 0.922 nan 8.280 nan 0.000 0.463 588 T N -1.377 113.561 114.554 0.641 0.000 2.855 588 T HA 0.494 4.844 4.350 0.000 0.000 0.275 588 T C 0.616 175.600 174.700 0.474 0.000 1.022 588 T CA -0.883 61.499 62.100 0.470 0.000 0.977 588 T CB 1.308 70.311 68.868 0.225 0.000 1.559 588 T HN 0.735 nan 8.240 nan 0.000 0.600 589 R N 0.182 120.685 120.500 0.004 0.000 2.275 589 R HA 0.173 4.513 4.340 0.000 0.000 0.199 589 R C 1.744 178.006 176.300 -0.063 0.000 0.989 589 R CA 0.689 56.694 56.100 -0.158 0.000 1.016 589 R CB -0.053 29.916 30.300 -0.552 0.000 0.918 589 R HN 0.623 nan 8.270 nan 0.000 0.473 590 K N -1.565 118.782 120.400 -0.087 0.000 2.367 590 K HA 0.138 4.458 4.320 0.000 0.000 0.198 590 K C -0.150 176.191 176.600 -0.432 0.000 1.132 590 K CA 0.487 56.575 56.287 -0.331 0.000 0.941 590 K CB 0.748 32.938 32.500 -0.517 0.000 1.052 590 K HN -0.038 nan 8.250 nan 0.000 0.507 591 Y N -0.149 120.240 120.300 0.148 0.000 2.499 591 Y HA 0.344 4.894 4.550 0.000 0.000 0.347 591 Y C -0.328 175.746 175.900 0.291 0.000 0.987 591 Y CA -1.093 57.109 58.100 0.171 0.000 1.044 591 Y CB 2.394 40.932 38.460 0.131 0.000 1.245 591 Y HN -0.246 nan 8.280 nan 0.000 0.461 592 S N 3.992 119.969 115.700 0.461 0.000 2.473 592 S HA 0.712 5.182 4.470 0.000 0.000 0.307 592 S C -1.074 173.769 174.600 0.405 0.000 1.094 592 S CA -0.623 57.859 58.200 0.470 0.000 1.070 592 S CB 0.631 64.051 63.200 0.366 0.000 1.019 592 S HN 0.715 nan 8.310 nan 0.000 0.480 593 M N 4.869 124.752 119.600 0.472 0.000 2.267 593 M HA 0.686 5.166 4.480 0.000 0.000 0.289 593 M C -1.516 175.024 176.300 0.399 0.000 1.043 593 M CA -0.510 55.044 55.300 0.423 0.000 0.928 593 M CB 1.652 34.535 32.600 0.471 0.000 1.613 593 M HN 0.713 nan 8.290 nan 0.000 0.450 594 A N 4.560 127.562 122.820 0.303 0.000 2.318 594 A HA 0.816 5.136 4.320 0.000 0.000 0.324 594 A C -1.293 176.580 177.584 0.483 0.000 1.170 594 A CA -0.588 51.631 52.037 0.303 0.000 0.810 594 A CB 1.280 20.331 19.000 0.085 0.000 1.198 594 A HN 0.637 nan 8.150 nan 0.000 0.484 595 V N 0.970 121.204 119.914 0.533 0.000 2.769 595 V HA 0.651 4.771 4.120 0.000 0.000 0.312 595 V C -0.793 175.479 176.094 0.297 0.000 1.061 595 V CA -0.565 61.996 62.300 0.437 0.000 0.931 595 V CB 1.701 33.717 31.823 0.322 0.000 1.010 595 V HN 1.002 nan 8.190 nan 0.000 0.433 596 W N 3.634 124.939 121.300 0.009 0.000 2.883 596 W HA 0.750 5.410 4.660 -0.000 0.000 0.335 596 W C -0.447 175.968 176.519 -0.174 0.000 1.083 596 W CA -0.257 56.927 57.345 -0.269 0.000 1.233 596 W CB 2.020 31.312 29.460 -0.279 0.000 1.412 596 W HN 0.779 nan 8.180 nan 0.000 0.490 597 T N 2.751 116.486 114.554 -1.366 0.000 2.909 597 T HA 0.926 5.276 4.350 0.000 0.000 0.299 597 T C -0.311 173.466 174.700 -1.540 0.000 1.073 597 T CA -0.134 61.166 62.100 -1.333 0.000 0.999 597 T CB 1.537 70.026 68.868 -0.631 0.000 1.098 597 T HN 1.545 nan 8.240 nan 0.000 0.477 598 G N 0.509 108.550 108.800 -1.266 0.000 2.341 598 G HA2 0.417 4.377 3.960 0.000 0.000 0.293 598 G HA3 0.417 4.377 3.960 0.000 0.000 0.293 598 G C -2.329 172.266 174.900 -0.509 0.000 1.298 598 G CA -1.013 43.676 45.100 -0.686 0.000 0.868 598 G HN 0.748 nan 8.290 nan 0.000 0.540 599 Y N 0.264 120.538 120.300 -0.043 0.000 2.457 599 Y HA 0.530 5.080 4.550 0.000 0.000 0.333 599 Y C 1.888 177.888 175.900 0.166 0.000 1.119 599 Y CA 0.203 58.335 58.100 0.053 0.000 1.143 599 Y CB 2.230 40.711 38.460 0.034 0.000 1.230 599 Y HN 0.462 nan 8.280 nan 0.000 0.469 600 S N 0.325 116.211 115.700 0.310 0.000 2.402 600 S HA -0.250 4.220 4.470 0.000 0.000 0.233 600 S C 0.609 175.326 174.600 0.195 0.000 1.030 600 S CA 1.273 59.615 58.200 0.237 0.000 1.003 600 S CB -0.434 62.868 63.200 0.170 0.000 0.813 600 S HN 0.701 nan 8.310 nan 0.000 0.477 601 N N 0.776 119.594 118.700 0.197 0.000 2.527 601 N HA 0.140 4.880 4.740 0.000 0.000 0.236 601 N C 1.021 176.627 175.510 0.159 0.000 0.999 601 N CA -0.516 52.614 53.050 0.132 0.000 0.935 601 N CB 0.560 39.093 38.487 0.077 0.000 1.132 601 N HN 0.235 nan 8.380 nan 0.000 0.511 602 R N 3.267 123.862 120.500 0.159 0.000 2.185 602 R HA -0.161 4.179 4.340 0.000 0.000 0.247 602 R C 1.140 177.594 176.300 0.256 0.000 1.159 602 R CA 1.327 57.539 56.100 0.186 0.000 0.988 602 R CB -0.424 29.957 30.300 0.135 0.000 0.871 602 R HN 0.555 nan 8.270 nan 0.000 0.458 603 L N 0.972 122.282 121.223 0.146 0.000 2.456 603 L HA -0.009 4.331 4.340 0.000 0.000 0.224 603 L C 0.269 177.144 176.870 0.007 0.000 1.148 603 L CA 0.623 55.504 54.840 0.067 0.000 0.825 603 L CB -0.375 41.648 42.059 -0.060 0.000 0.937 603 L HN 0.205 nan 8.230 nan 0.000 0.450 604 T N 2.611 117.160 114.554 -0.008 0.000 2.762 604 T HA 0.251 4.601 4.350 0.000 0.000 0.303 604 T C -2.144 172.496 174.700 -0.100 0.000 0.977 604 T CA -1.171 60.797 62.100 -0.220 0.000 0.961 604 T CB 1.170 69.716 68.868 -0.538 0.000 0.944 604 T HN 0.024 nan 8.240 nan 0.000 0.481 605 P HA 0.272 nan 4.420 nan 0.000 0.274 605 P C -0.679 176.727 177.300 0.176 0.000 1.246 605 P CA -0.609 62.599 63.100 0.180 0.000 0.795 605 P CB 1.077 32.866 31.700 0.148 0.000 1.006 606 L N 0.949 122.285 121.223 0.188 0.000 2.275 606 L HA 0.392 4.732 4.340 0.000 0.000 0.288 606 L C -0.020 176.913 176.870 0.104 0.000 1.046 606 L CA -0.786 54.156 54.840 0.170 0.000 0.805 606 L CB 1.366 43.453 42.059 0.046 0.000 1.193 606 L HN 0.123 nan 8.230 nan 0.000 0.426 607 V N 1.654 121.631 119.914 0.105 0.000 2.735 607 V HA 0.641 4.761 4.120 0.000 0.000 0.310 607 V C 0.956 177.098 176.094 0.080 0.000 1.061 607 V CA -0.147 62.204 62.300 0.086 0.000 0.913 607 V CB 1.022 32.883 31.823 0.063 0.000 1.005 607 V HN 0.965 nan 8.190 nan 0.000 0.428 608 G N 2.911 111.766 108.800 0.093 0.000 2.713 608 G HA2 -0.485 3.475 3.960 0.000 0.000 0.368 608 G HA3 -0.485 3.475 3.960 0.000 0.000 0.368 608 G C 1.312 176.233 174.900 0.035 0.000 1.095 608 G CA 1.544 46.682 45.100 0.065 0.000 0.935 608 G HN 0.892 nan 8.290 nan 0.000 0.696 609 N N 2.199 120.912 118.700 0.022 0.000 2.205 609 N HA -0.102 4.638 4.740 0.000 0.000 0.186 609 N C 2.382 177.886 175.510 -0.009 0.000 1.015 609 N CA 1.960 55.010 53.050 -0.001 0.000 0.862 609 N CB -0.643 37.843 38.487 -0.001 0.000 0.986 609 N HN 0.597 nan 8.380 nan 0.000 0.429 610 G N 1.042 109.853 108.800 0.019 0.000 2.443 610 G HA2 -0.124 3.836 3.960 0.000 0.000 0.219 610 G HA3 -0.124 3.836 3.960 0.000 0.000 0.219 610 G C 1.677 176.558 174.900 -0.031 0.000 1.131 610 G CA 0.159 45.264 45.100 0.008 0.000 0.775 610 G HN 0.262 nan 8.290 nan 0.000 0.547 611 L N 1.237 122.456 121.223 -0.007 0.000 2.291 611 L HA -0.005 4.335 4.340 0.000 0.000 0.214 611 L C 3.026 179.869 176.870 -0.045 0.000 1.120 611 L CA 1.467 56.298 54.840 -0.015 0.000 0.799 611 L CB -0.388 41.701 42.059 0.051 0.000 0.925 611 L HN 0.355 nan 8.230 nan 0.000 0.446 612 T N -4.687 109.834 114.554 -0.055 0.000 3.088 612 T HA 0.022 4.373 4.350 0.000 0.000 0.259 612 T C 1.764 176.401 174.700 -0.106 0.000 1.122 612 T CA 0.223 62.279 62.100 -0.074 0.000 1.095 612 T CB -0.231 68.594 68.868 -0.072 0.000 0.930 612 T HN 0.028 nan 8.240 nan 0.000 0.508 613 V N 2.298 122.139 119.914 -0.121 0.000 2.252 613 V HA -0.206 3.914 4.120 0.000 0.000 0.249 613 V C 3.242 179.255 176.094 -0.135 0.000 1.056 613 V CA 2.022 64.226 62.300 -0.159 0.000 1.022 613 V CB -1.524 30.218 31.823 -0.135 0.000 0.641 613 V HN 0.690 nan 8.190 nan 0.000 0.445 614 A N -0.134 122.616 122.820 -0.117 0.000 1.883 614 A HA -0.168 4.152 4.320 0.000 0.000 0.217 614 A C 2.436 179.996 177.584 -0.040 0.000 1.186 614 A CA 2.452 54.451 52.037 -0.064 0.000 0.624 614 A CB -0.920 18.049 19.000 -0.051 0.000 0.822 614 A HN 0.615 nan 8.150 nan 0.000 0.444 615 A N -0.289 122.465 122.820 -0.110 0.000 1.877 615 A HA -0.172 4.148 4.320 0.000 0.000 0.216 615 A C 2.116 179.577 177.584 -0.204 0.000 1.186 615 A CA 1.840 53.686 52.037 -0.318 0.000 0.620 615 A CB -0.481 18.350 19.000 -0.282 0.000 0.822 615 A HN 0.543 nan 8.150 nan 0.000 0.443 616 K N -0.502 119.818 120.400 -0.133 0.000 2.147 616 K HA -0.053 4.267 4.320 0.000 0.000 0.205 616 K C 1.782 178.348 176.600 -0.057 0.000 1.049 616 K CA 1.263 57.492 56.287 -0.097 0.000 0.936 616 K CB -0.301 32.128 32.500 -0.119 0.000 0.722 616 K HN 0.301 nan 8.250 nan 0.000 0.446 617 V N 0.601 120.487 119.914 -0.046 0.000 2.515 617 V HA -0.239 3.881 4.120 0.000 0.000 0.250 617 V C 1.947 178.084 176.094 0.071 0.000 1.058 617 V CA 1.466 63.772 62.300 0.010 0.000 1.064 617 V CB -0.450 31.377 31.823 0.006 0.000 0.675 617 V HN 0.294 nan 8.190 nan 0.000 0.461 618 Y N 1.259 121.523 120.300 -0.060 0.000 2.163 618 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 618 Y C 2.746 178.615 175.900 -0.051 0.000 1.136 618 Y CA 2.150 60.227 58.100 -0.038 0.000 1.147 618 Y CB -0.291 38.065 38.460 -0.173 0.000 0.987 618 Y HN 0.057 nan 8.280 nan 0.000 0.509 619 R N -0.182 120.258 120.500 -0.099 0.000 2.091 619 R HA -0.168 4.173 4.340 0.000 0.000 0.238 619 R C 2.275 178.529 176.300 -0.076 0.000 1.136 619 R CA 1.912 57.933 56.100 -0.133 0.000 0.959 619 R CB -0.384 29.885 30.300 -0.052 0.000 0.856 619 R HN 0.369 nan 8.270 nan 0.000 0.437 620 S N 0.407 116.106 115.700 -0.002 0.000 2.355 620 S HA -0.165 4.305 4.470 0.000 0.000 0.222 620 S C 1.675 176.330 174.600 0.091 0.000 1.031 620 S CA 1.398 59.656 58.200 0.096 0.000 0.993 620 S CB -0.219 63.050 63.200 0.116 0.000 0.859 620 S HN 0.258 nan 8.310 nan 0.000 0.453 621 M N 1.453 121.062 119.600 0.015 0.000 2.099 621 M HA 0.087 4.567 4.480 0.000 0.000 0.262 621 M C 1.835 178.135 176.300 -0.000 0.000 1.067 621 M CA 1.538 56.858 55.300 0.034 0.000 1.124 621 M CB -0.578 32.030 32.600 0.012 0.000 1.353 621 M HN 0.127 nan 8.290 nan 0.000 0.410 622 M N -0.786 118.704 119.600 -0.184 0.000 2.279 622 M HA -0.140 4.340 4.480 0.000 0.000 0.264 622 M C 1.957 178.247 176.300 -0.017 0.000 1.062 622 M CA 1.459 56.647 55.300 -0.187 0.000 1.099 622 M CB -1.698 30.613 32.600 -0.481 0.000 1.394 622 M HN 0.297 nan 8.290 nan 0.000 0.426 623 T N -0.315 114.272 114.554 0.056 0.000 2.701 623 T HA -0.180 4.170 4.350 0.000 0.000 0.263 623 T C 1.642 176.446 174.700 0.173 0.000 1.040 623 T CA 1.378 63.626 62.100 0.247 0.000 1.147 623 T CB -0.461 68.565 68.868 0.264 0.000 0.865 623 T HN 0.415 nan 8.240 nan 0.000 0.426 624 Y N 1.861 122.134 120.300 -0.046 0.000 2.114 624 Y HA -0.131 4.419 4.550 0.000 0.000 0.282 624 Y C 1.893 177.705 175.900 -0.145 0.000 1.165 624 Y CA 1.373 59.341 58.100 -0.221 0.000 1.148 624 Y CB -0.531 37.587 38.460 -0.569 0.000 0.972 624 Y HN 0.144 nan 8.280 nan 0.000 0.504 625 L N -0.918 120.227 121.223 -0.130 0.000 2.291 625 L HA -0.095 4.245 4.340 0.000 0.000 0.214 625 L C 1.874 178.735 176.870 -0.015 0.000 1.120 625 L CA 1.245 55.984 54.840 -0.169 0.000 0.799 625 L CB -0.288 41.700 42.059 -0.119 0.000 0.925 625 L HN 0.157 nan 8.230 nan 0.000 0.446 626 S N -1.349 114.394 115.700 0.071 0.000 2.593 626 S HA -0.024 4.447 4.470 0.000 0.000 0.235 626 S C 1.602 176.338 174.600 0.227 0.000 1.059 626 S CA -0.078 58.228 58.200 0.177 0.000 0.953 626 S CB 0.417 63.748 63.200 0.219 0.000 0.897 626 S HN 0.484 nan 8.310 nan 0.000 0.507 627 E N 2.071 122.383 120.200 0.187 0.000 2.171 627 E HA -0.139 4.212 4.350 0.000 0.000 0.197 627 E C 1.925 178.406 176.600 -0.199 0.000 0.997 627 E CA 1.488 57.779 56.400 -0.182 0.000 0.810 627 E CB -0.584 28.941 29.700 -0.292 0.000 0.738 627 E HN 0.440 nan 8.360 nan 0.000 0.467 628 G N 1.535 110.255 108.800 -0.134 0.000 2.394 628 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 628 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 628 G C 1.143 175.995 174.900 -0.081 0.000 1.165 628 G CA 0.766 45.789 45.100 -0.128 0.000 0.784 628 G HN 0.458 nan 8.290 nan 0.000 0.535 629 S N -0.360 115.317 115.700 -0.038 0.000 2.626 629 S HA 0.246 4.716 4.470 0.000 0.000 0.257 629 S C -0.092 174.509 174.600 0.002 0.000 1.288 629 S CA -0.519 57.671 58.200 -0.016 0.000 0.980 629 S CB 0.766 63.967 63.200 0.001 0.000 0.975 629 S HN 0.279 nan 8.310 nan 0.000 0.577 630 N N 2.207 120.907 118.700 0.000 0.000 2.816 630 N HA 0.312 5.052 4.740 0.000 0.000 0.236 630 N C -2.671 172.846 175.510 0.012 0.000 1.076 630 N CA -1.311 51.746 53.050 0.011 0.000 0.902 630 N CB 0.804 39.287 38.487 -0.007 0.000 1.149 630 N HN 0.582 nan 8.380 nan 0.000 0.506 631 P HA -0.001 nan 4.420 nan 0.000 0.264 631 P C -0.657 176.619 177.300 -0.040 0.000 1.193 631 P CA 0.481 63.583 63.100 0.003 0.000 0.763 631 P CB 1.217 32.950 31.700 0.056 0.000 0.810 632 E N 1.483 121.616 120.200 -0.111 0.000 2.222 632 E HA 0.238 4.588 4.350 0.000 0.000 0.272 632 E C -0.265 176.191 176.600 -0.241 0.000 0.982 632 E CA -0.781 55.541 56.400 -0.130 0.000 0.842 632 E CB 1.414 31.038 29.700 -0.128 0.000 1.144 632 E HN 0.499 nan 8.360 nan 0.000 0.397 633 D N 0.283 120.589 120.400 -0.155 0.000 2.506 633 D HA 0.198 4.839 4.640 0.000 0.000 0.272 633 D C -0.642 175.559 176.300 -0.166 0.000 1.214 633 D CA -0.368 53.550 54.000 -0.136 0.000 1.067 633 D CB 0.716 41.568 40.800 0.087 0.000 1.117 633 D HN 0.294 nan 8.370 nan 0.000 0.578 634 W N 0.949 122.339 121.300 0.150 0.000 2.375 634 W HA 0.267 4.927 4.660 -0.001 0.000 0.336 634 W C 0.109 176.811 176.519 0.304 0.000 1.160 634 W CA -0.575 56.907 57.345 0.227 0.000 1.266 634 W CB 0.732 30.342 29.460 0.249 0.000 1.195 634 W HN 0.163 nan 8.180 nan 0.000 0.599 635 N N 2.469 121.438 118.700 0.448 0.000 2.408 635 N HA 0.147 4.887 4.740 0.000 0.000 0.280 635 N C -0.598 174.934 175.510 0.036 0.000 1.002 635 N CA -0.729 52.469 53.050 0.247 0.000 0.907 635 N CB 2.168 40.731 38.487 0.126 0.000 1.161 635 N HN 0.281 nan 8.380 nan 0.000 0.488 636 I N 4.616 125.051 120.570 -0.225 0.000 2.872 636 I HA -0.018 4.152 4.170 0.000 0.000 0.287 636 I C -1.756 174.134 176.117 -0.379 0.000 1.197 636 I CA -0.991 59.839 61.300 -0.784 0.000 1.390 636 I CB -0.042 37.726 38.000 -0.387 0.000 1.400 636 I HN 0.427 nan 8.210 nan 0.000 0.544 637 P HA 0.112 nan 4.420 nan 0.000 0.274 637 P C -1.178 176.078 177.300 -0.073 0.000 1.246 637 P CA -0.503 62.526 63.100 -0.118 0.000 0.795 637 P CB 0.367 32.040 31.700 -0.045 0.000 1.006 638 E N -0.359 119.833 120.200 -0.013 0.000 2.344 638 E HA 0.391 4.741 4.350 0.000 0.000 0.270 638 E C 0.643 177.261 176.600 0.030 0.000 1.021 638 E CA -0.456 55.952 56.400 0.015 0.000 0.887 638 E CB -0.307 29.408 29.700 0.025 0.000 0.997 638 E HN 0.783 nan 8.360 nan 0.000 0.429 639 G N 2.741 111.573 108.800 0.054 0.000 2.198 639 G HA2 -0.129 3.831 3.960 0.000 0.000 0.156 639 G HA3 -0.129 3.831 3.960 0.000 0.000 0.156 639 G C -0.201 174.752 174.900 0.090 0.000 1.012 639 G CA -0.246 44.898 45.100 0.073 0.000 0.692 639 G HN 0.423 nan 8.290 nan 0.000 0.492 640 L N -0.589 120.685 121.223 0.086 0.000 2.479 640 L HA 0.804 5.144 4.340 0.000 0.000 0.255 640 L C -0.628 176.337 176.870 0.159 0.000 1.026 640 L CA -1.660 53.223 54.840 0.072 0.000 0.842 640 L CB 2.204 44.260 42.059 -0.004 0.000 1.444 640 L HN 0.376 nan 8.230 nan 0.000 0.409 641 Y N -0.880 119.499 120.300 0.132 0.000 2.519 641 Y HA 0.775 5.325 4.550 -0.000 0.000 0.336 641 Y C -0.739 175.300 175.900 0.231 0.000 1.089 641 Y CA -1.326 56.852 58.100 0.129 0.000 1.025 641 Y CB 1.312 39.827 38.460 0.091 0.000 1.318 641 Y HN 0.547 nan 8.280 nan 0.000 0.452 642 R N 1.918 122.617 120.500 0.332 0.000 2.649 642 R HA 0.479 4.819 4.340 0.000 0.000 0.270 642 R C -0.838 175.703 176.300 0.401 0.000 1.105 642 R CA -0.028 56.256 56.100 0.308 0.000 1.193 642 R CB 0.441 30.876 30.300 0.224 0.000 1.120 642 R HN 0.929 nan 8.270 nan 0.000 0.561 643 N N 1.304 120.229 118.700 0.375 0.000 3.111 643 N HA 0.152 4.892 4.740 0.000 0.000 0.200 643 N C -0.266 175.426 175.510 0.304 0.000 1.464 643 N CA 0.731 53.977 53.050 0.326 0.000 0.758 643 N CB 0.453 39.104 38.487 0.273 0.000 1.548 643 N HN 0.828 nan 8.380 nan 0.000 0.595 644 G N 2.592 111.500 108.800 0.180 0.000 4.886 644 G HA2 -0.316 3.644 3.960 0.000 0.000 0.305 644 G HA3 -0.316 3.644 3.960 0.000 0.000 0.305 644 G C 0.374 175.277 174.900 0.005 0.000 1.483 644 G CA 0.611 45.775 45.100 0.106 0.000 1.029 644 G HN 0.486 nan 8.290 nan 0.000 0.746 645 E N -0.393 119.728 120.200 -0.131 0.000 2.541 645 E HA 0.416 4.766 4.350 0.000 0.000 0.219 645 E C -0.007 176.173 176.600 -0.699 0.000 0.922 645 E CA -0.302 55.802 56.400 -0.494 0.000 1.095 645 E CB 0.479 29.695 29.700 -0.806 0.000 1.112 645 E HN 0.391 nan 8.360 nan 0.000 0.516 646 F N -0.199 119.791 119.950 0.067 0.000 2.631 646 F HA 0.526 5.051 4.527 -0.003 0.000 0.350 646 F C -0.022 175.745 175.800 -0.056 0.000 1.080 646 F CA -1.151 56.805 58.000 -0.073 0.000 1.026 646 F CB 1.078 39.933 39.000 -0.242 0.000 1.347 646 F HN -0.397 nan 8.300 nan 0.000 0.501 647 V N 1.179 121.018 119.914 -0.125 0.000 2.656 647 V HA 0.508 4.628 4.120 0.000 0.000 0.307 647 V C -1.107 174.676 176.094 -0.520 0.000 1.051 647 V CA -0.814 61.417 62.300 -0.116 0.000 0.893 647 V CB 1.784 33.633 31.823 0.043 0.000 0.999 647 V HN 0.493 nan 8.190 nan 0.000 0.426 648 F N 1.527 121.240 119.950 -0.395 0.000 2.598 648 F HA 0.605 5.134 4.527 0.004 0.000 0.327 648 F C 0.344 175.918 175.800 -0.378 0.000 1.057 648 F CA -1.225 56.510 58.000 -0.443 0.000 0.957 648 F CB 1.485 40.084 39.000 -0.669 0.000 1.278 648 F HN 0.188 nan 8.300 nan 0.000 0.484 649 K N 1.154 121.575 120.400 0.036 0.000 2.205 649 K HA 0.278 4.598 4.320 0.000 0.000 0.279 649 K C -0.228 176.496 176.600 0.205 0.000 1.027 649 K CA -0.463 55.879 56.287 0.091 0.000 0.932 649 K CB 0.928 33.484 32.500 0.092 0.000 1.032 649 K HN 0.688 nan 8.250 nan 0.000 0.466 650 N N 0.000 118.839 118.700 0.232 0.000 1.763 650 N HA 0.000 4.740 4.740 0.000 0.000 0.220 650 N CA 0.000 53.211 53.050 0.269 0.000 0.885 650 N CB 0.000 38.602 38.487 0.193 0.000 1.341 650 N HN 0.000 nan 8.380 nan 0.000 0.667