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 2v9p_1_A DATA FIRST_RESID 301 DATA SEQUENCE TLNESXXXXK FDFGTMVQWA YDHKYAEESK IAYEYALAAG SDSNARAFLA DATA SEQUENCE TNSQAKHVKD CATMVRHYLR AETQALSMPA YIKARCKLAT GEGSWKSILT DATA SEQUENCE FFNYQNIELI TFINALKLWL KGIPKKNCLA FIGPPNTGKS MLCNSLIHFL DATA SEQUENCE GGSVLSFANH KSHFWLASLA DTRAALVDDA THACWRYFDT YLRNALDGYP DATA SEQUENCE VSIDRKHKAA VQIKAPPLLV TSNIDVQAED RYLYLHSRVQ TFRFEQPCTD DATA SEQUENCE XXXEQPFNIT DADWKSFFVR LWGRLDLID 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.739 174.700 0.065 0.000 1.109 301 T CA 0.000 62.174 62.100 0.123 0.000 1.349 301 T CB 0.000 69.029 68.868 0.268 0.000 0.612 302 L N 4.601 125.847 121.223 0.038 0.000 2.349 302 L HA 0.589 4.929 4.340 0.001 0.000 0.278 302 L C 0.114 176.997 176.870 0.022 0.000 0.996 302 L CA -0.749 54.102 54.840 0.018 0.000 0.825 302 L CB 1.555 43.611 42.059 -0.005 0.000 1.243 302 L HN 0.664 nan 8.230 nan 0.000 0.412 303 N N 3.024 121.740 118.700 0.027 0.000 2.599 303 N HA 0.259 4.999 4.740 0.001 0.000 0.309 303 N C -0.522 174.987 175.510 -0.002 0.000 1.743 303 N CA -0.287 52.781 53.050 0.030 0.000 0.918 303 N CB 1.535 40.056 38.487 0.056 0.000 1.339 303 N HN 0.660 nan 8.380 nan 0.000 0.493 304 E N -0.379 119.815 120.200 -0.011 0.000 2.269 304 E HA 0.428 4.778 4.350 0.001 0.000 0.243 304 E C -1.117 175.469 176.600 -0.022 0.000 1.114 304 E CA -0.417 55.970 56.400 -0.021 0.000 0.896 304 E CB 1.333 31.025 29.700 -0.014 0.000 1.811 304 E HN 0.008 nan 8.360 nan 0.000 0.472 311 F N 2.287 122.258 119.950 0.034 0.000 2.471 311 F HA 0.326 4.853 4.527 0.001 0.000 0.353 311 F C -0.379 175.453 175.800 0.054 0.000 1.113 311 F CA 0.339 58.363 58.000 0.040 0.000 1.262 311 F CB 1.009 40.013 39.000 0.006 0.000 1.146 311 F HN 0.681 nan 8.300 nan 0.000 0.578 312 D N 5.167 125.090 120.400 -0.796 0.000 2.481 312 D HA 0.140 4.780 4.640 0.001 0.000 0.246 312 D C 0.431 176.125 176.300 -1.010 0.000 1.109 312 D CA -0.439 53.165 54.000 -0.659 0.000 0.845 312 D CB 0.576 41.214 40.800 -0.271 0.000 1.160 312 D HN 0.421 nan 8.370 nan 0.000 0.534 313 F N 3.495 122.943 119.950 -0.836 0.000 2.134 313 F HA 0.067 4.595 4.527 0.001 0.000 0.299 313 F C 2.021 177.717 175.800 -0.173 0.000 1.097 313 F CA 2.033 59.775 58.000 -0.431 0.000 1.264 313 F CB -0.255 38.746 39.000 0.003 0.000 1.001 313 F HN 0.505 nan 8.300 nan 0.000 0.479 314 G N -0.650 108.067 108.800 -0.139 0.000 2.469 314 G HA2 -0.296 3.664 3.960 0.001 0.000 0.220 314 G HA3 -0.296 3.664 3.960 0.001 0.000 0.220 314 G C 1.592 176.383 174.900 -0.183 0.000 1.136 314 G CA 1.529 46.548 45.100 -0.136 0.000 0.759 314 G HN 0.424 nan 8.290 nan 0.000 0.562 315 T N 0.784 115.231 114.554 -0.179 0.000 2.746 315 T HA -0.142 4.209 4.350 0.001 0.000 0.267 315 T C 2.267 176.931 174.700 -0.060 0.000 1.039 315 T CA 1.432 63.479 62.100 -0.087 0.000 1.142 315 T CB -0.201 68.624 68.868 -0.072 0.000 0.866 315 T HN 0.333 nan 8.240 nan 0.000 0.444 316 M N 1.196 120.677 119.600 -0.199 0.000 2.117 316 M HA -0.091 4.389 4.480 0.001 0.000 0.262 316 M C 2.116 178.299 176.300 -0.195 0.000 1.065 316 M CA 1.491 56.594 55.300 -0.327 0.000 1.114 316 M CB -0.368 32.007 32.600 -0.375 0.000 1.361 316 M HN 0.054 nan 8.290 nan 0.000 0.408 317 V N 0.681 120.391 119.914 -0.340 0.000 2.343 317 V HA -0.283 3.837 4.120 0.001 0.000 0.247 317 V C 2.411 178.523 176.094 0.030 0.000 1.051 317 V CA 2.206 64.395 62.300 -0.186 0.000 1.036 317 V CB -0.967 30.699 31.823 -0.263 0.000 0.654 317 V HN 0.596 nan 8.190 nan 0.000 0.451 318 Q N -0.484 119.330 119.800 0.023 0.000 2.030 318 Q HA -0.282 4.059 4.340 0.001 0.000 0.204 318 Q C 1.910 178.023 176.000 0.187 0.000 0.986 318 Q CA 2.754 58.611 55.803 0.090 0.000 0.843 318 Q CB -0.630 28.143 28.738 0.058 0.000 0.904 318 Q HN 0.720 nan 8.270 nan 0.000 0.420 319 W N 0.406 121.718 121.300 0.019 0.000 2.317 319 W HA -0.251 4.409 4.660 0.001 0.000 0.318 319 W C 2.094 178.664 176.519 0.086 0.000 1.227 319 W CA 2.865 60.266 57.345 0.093 0.000 1.269 319 W CB -0.847 28.658 29.460 0.074 0.000 1.155 319 W HN 0.220 nan 8.180 nan 0.000 0.484 320 A N -0.477 122.332 122.820 -0.017 0.000 1.883 320 A HA -0.271 4.049 4.320 0.001 0.000 0.217 320 A C 1.953 179.380 177.584 -0.262 0.000 1.186 320 A CA 1.828 53.676 52.037 -0.316 0.000 0.624 320 A CB -1.744 17.272 19.000 0.027 0.000 0.822 320 A HN 0.682 nan 8.150 nan 0.000 0.444 321 Y N 1.168 121.375 120.300 -0.155 0.000 2.145 321 Y HA -0.238 4.312 4.550 0.001 0.000 0.286 321 Y C 1.924 177.699 175.900 -0.209 0.000 1.145 321 Y CA 2.067 60.097 58.100 -0.117 0.000 1.148 321 Y CB -0.211 38.234 38.460 -0.026 0.000 0.981 321 Y HN 0.347 nan 8.280 nan 0.000 0.507 322 D N -0.559 119.691 120.400 -0.250 0.000 2.104 322 D HA -0.217 4.424 4.640 0.001 0.000 0.194 322 D C 1.885 177.812 176.300 -0.623 0.000 0.994 322 D CA 1.892 55.651 54.000 -0.401 0.000 0.830 322 D CB -0.680 39.995 40.800 -0.208 0.000 0.959 322 D HN 0.594 nan 8.370 nan 0.000 0.452 323 H N 0.834 119.435 119.070 -0.783 0.000 2.555 323 H HA 0.051 4.607 4.556 0.001 0.000 0.269 323 H C 0.369 175.038 175.328 -1.099 0.000 0.988 323 H CA 0.572 55.961 56.048 -1.099 0.000 1.178 323 H CB 0.322 28.975 29.762 -1.849 0.000 1.373 323 H HN 0.209 nan 8.280 nan 0.000 0.588 324 K N -0.228 119.772 120.400 -0.667 0.000 3.071 324 K HA -0.218 4.102 4.320 0.001 0.000 0.265 324 K C -1.024 175.451 176.600 -0.209 0.000 1.060 324 K CA 0.503 56.544 56.287 -0.410 0.000 0.767 324 K CB -2.461 29.839 32.500 -0.332 0.000 1.241 324 K HN 0.492 nan 8.250 nan 0.000 0.486 325 Y N -0.024 120.162 120.300 -0.190 0.000 2.425 325 Y HA 0.319 4.869 4.550 0.001 0.000 0.347 325 Y C 1.334 177.193 175.900 -0.068 0.000 0.976 325 Y CA -0.496 57.521 58.100 -0.139 0.000 1.190 325 Y CB 1.201 39.527 38.460 -0.223 0.000 1.136 325 Y HN 0.262 nan 8.280 nan 0.000 0.517 326 A N 2.601 125.495 122.820 0.124 0.000 2.469 326 A HA 0.184 4.504 4.320 0.001 0.000 0.245 326 A C 0.238 177.866 177.584 0.074 0.000 1.221 326 A CA -0.250 51.836 52.037 0.081 0.000 0.946 326 A CB 0.198 19.230 19.000 0.054 0.000 1.049 326 A HN 0.706 nan 8.150 nan 0.000 0.529 327 E N 0.293 120.541 120.200 0.079 0.000 2.216 327 E HA 0.240 4.591 4.350 0.001 0.000 0.279 327 E C -0.067 176.579 176.600 0.077 0.000 0.997 327 E CA -0.403 56.035 56.400 0.064 0.000 0.817 327 E CB 1.201 30.929 29.700 0.047 0.000 1.096 327 E HN 0.384 nan 8.360 nan 0.000 0.393 328 E N 1.321 121.569 120.200 0.081 0.000 2.038 328 E HA -0.242 4.109 4.350 0.001 0.000 0.195 328 E C 1.951 178.614 176.600 0.106 0.000 1.000 328 E CA 1.433 57.895 56.400 0.104 0.000 0.803 328 E CB -0.034 29.725 29.700 0.098 0.000 0.750 328 E HN 0.442 nan 8.360 nan 0.000 0.448 329 S N 0.902 116.648 115.700 0.078 0.000 2.378 329 S HA -0.349 4.121 4.470 0.001 0.000 0.229 329 S C 1.996 176.648 174.600 0.088 0.000 1.052 329 S CA 2.261 60.501 58.200 0.068 0.000 1.084 329 S CB -0.179 63.041 63.200 0.033 0.000 0.950 329 S HN 0.166 nan 8.310 nan 0.000 0.440 330 K N 0.260 120.689 120.400 0.048 0.000 2.001 330 K HA 0.044 4.364 4.320 0.001 0.000 0.208 330 K C 2.180 178.791 176.600 0.019 0.000 1.048 330 K CA 1.650 57.928 56.287 -0.016 0.000 0.932 330 K CB -0.418 31.983 32.500 -0.165 0.000 0.715 330 K HN 0.527 nan 8.250 nan 0.000 0.437 331 I N 1.226 121.853 120.570 0.095 0.000 2.145 331 I HA -0.364 3.806 4.170 0.001 0.000 0.244 331 I C 2.484 178.740 176.117 0.232 0.000 1.075 331 I CA 1.475 62.929 61.300 0.257 0.000 1.332 331 I CB -0.535 37.601 38.000 0.228 0.000 1.033 331 I HN 0.330 nan 8.210 nan 0.000 0.410 332 A N 0.236 123.172 122.820 0.195 0.000 1.851 332 A HA -0.306 4.014 4.320 0.001 0.000 0.216 332 A C 2.328 180.052 177.584 0.234 0.000 1.195 332 A CA 2.084 54.258 52.037 0.229 0.000 0.622 332 A CB -1.233 17.911 19.000 0.239 0.000 0.831 332 A HN 0.509 nan 8.150 nan 0.000 0.444 333 Y N 0.418 120.767 120.300 0.081 0.000 2.114 333 Y HA -0.153 4.397 4.550 0.001 0.000 0.284 333 Y C 2.396 178.324 175.900 0.046 0.000 1.143 333 Y CA 2.265 60.396 58.100 0.051 0.000 1.135 333 Y CB -0.627 37.843 38.460 0.017 0.000 0.980 333 Y HN 0.396 nan 8.280 nan 0.000 0.499 334 E N -0.814 119.369 120.200 -0.028 0.000 2.085 334 E HA -0.243 4.107 4.350 0.001 0.000 0.194 334 E C 2.074 178.677 176.600 0.005 0.000 0.994 334 E CA 1.583 57.958 56.400 -0.041 0.000 0.801 334 E CB -0.773 28.971 29.700 0.074 0.000 0.743 334 E HN 0.585 nan 8.360 nan 0.000 0.453 335 Y N 0.071 120.215 120.300 -0.261 0.000 2.293 335 Y HA -0.057 4.493 4.550 0.001 0.000 0.291 335 Y C 2.019 177.613 175.900 -0.509 0.000 1.137 335 Y CA 1.154 58.757 58.100 -0.829 0.000 1.202 335 Y CB -0.621 37.177 38.460 -1.103 0.000 0.990 335 Y HN 0.101 nan 8.280 nan 0.000 0.537 336 A N -0.153 122.533 122.820 -0.223 0.000 1.902 336 A HA -0.162 4.158 4.320 0.001 0.000 0.217 336 A C 2.313 179.770 177.584 -0.211 0.000 1.181 336 A CA 1.743 53.703 52.037 -0.128 0.000 0.623 336 A CB -1.045 17.984 19.000 0.048 0.000 0.818 336 A HN 0.495 nan 8.150 nan 0.000 0.443 337 L N -0.811 120.245 121.223 -0.278 0.000 2.056 337 L HA -0.136 4.204 4.340 0.001 0.000 0.207 337 L C 2.668 179.402 176.870 -0.227 0.000 1.078 337 L CA 0.930 55.618 54.840 -0.252 0.000 0.749 337 L CB -0.456 41.415 42.059 -0.314 0.000 0.901 337 L HN 0.401 nan 8.230 nan 0.000 0.433 338 A N -0.194 122.446 122.820 -0.300 0.000 2.247 338 A HA 0.172 4.492 4.320 0.001 0.000 0.205 338 A C 2.105 179.455 177.584 -0.391 0.000 1.261 338 A CA 0.945 52.787 52.037 -0.325 0.000 0.853 338 A CB -0.575 18.164 19.000 -0.435 0.000 0.793 338 A HN 0.391 nan 8.150 nan 0.000 0.487 339 A N -0.846 121.779 122.820 -0.325 0.000 2.072 339 A HA 0.322 4.642 4.320 0.001 0.000 0.216 339 A C 2.147 179.631 177.584 -0.166 0.000 1.156 339 A CA 1.189 53.063 52.037 -0.271 0.000 0.701 339 A CB -0.664 18.216 19.000 -0.200 0.000 0.816 339 A HN 0.600 nan 8.150 nan 0.000 0.458 340 G N 0.529 109.250 108.800 -0.131 0.000 2.433 340 G HA2 -0.165 3.795 3.960 0.001 0.000 0.216 340 G HA3 -0.165 3.795 3.960 0.001 0.000 0.216 340 G C 1.950 176.807 174.900 -0.073 0.000 1.186 340 G CA 1.794 46.844 45.100 -0.083 0.000 0.779 340 G HN 0.691 nan 8.290 nan 0.000 0.543 341 S N 0.528 116.182 115.700 -0.077 0.000 2.303 341 S HA 0.006 4.477 4.470 0.001 0.000 0.207 341 S C 0.951 175.508 174.600 -0.073 0.000 1.025 341 S CA 0.572 58.738 58.200 -0.057 0.000 0.953 341 S CB -0.580 62.600 63.200 -0.033 0.000 0.932 341 S HN 0.285 nan 8.310 nan 0.000 0.472 342 D N 2.442 122.777 120.400 -0.108 0.000 2.412 342 D HA 0.150 4.790 4.640 0.001 0.000 0.257 342 D C 0.857 177.066 176.300 -0.151 0.000 1.217 342 D CA 0.476 54.400 54.000 -0.127 0.000 0.897 342 D CB 0.821 41.506 40.800 -0.193 0.000 1.132 342 D HN 0.386 nan 8.370 nan 0.000 0.493 343 S N 2.430 118.082 115.700 -0.080 0.000 2.577 343 S HA -0.019 4.451 4.470 0.001 0.000 0.219 343 S C 1.325 175.918 174.600 -0.012 0.000 0.962 343 S CA -0.355 57.813 58.200 -0.053 0.000 0.921 343 S CB -0.065 63.120 63.200 -0.024 0.000 0.789 343 S HN 0.469 nan 8.310 nan 0.000 0.497 344 N N 2.606 121.302 118.700 -0.007 0.000 2.251 344 N HA 0.172 4.913 4.740 0.001 0.000 0.181 344 N C 1.819 177.405 175.510 0.127 0.000 1.019 344 N CA 1.254 54.376 53.050 0.120 0.000 0.862 344 N CB -0.587 37.994 38.487 0.157 0.000 0.992 344 N HN 0.425 nan 8.380 nan 0.000 0.429 345 A N 0.845 123.483 122.820 -0.302 0.000 1.978 345 A HA -0.175 4.146 4.320 0.001 0.000 0.220 345 A C 2.203 179.653 177.584 -0.224 0.000 1.170 345 A CA 1.572 53.148 52.037 -0.768 0.000 0.636 345 A CB -0.671 17.538 19.000 -1.319 0.000 0.810 345 A HN 0.453 nan 8.150 nan 0.000 0.448 346 R N -0.367 120.057 120.500 -0.127 0.000 2.075 346 R HA -0.013 4.327 4.340 0.001 0.000 0.232 346 R C 2.258 178.571 176.300 0.022 0.000 1.126 346 R CA 1.476 57.549 56.100 -0.046 0.000 0.963 346 R CB -0.485 29.788 30.300 -0.046 0.000 0.858 346 R HN 0.367 nan 8.270 nan 0.000 0.435 347 A N 0.899 123.772 122.820 0.089 0.000 1.883 347 A HA -0.207 4.113 4.320 0.001 0.000 0.217 347 A C 2.030 179.645 177.584 0.052 0.000 1.186 347 A CA 1.466 53.582 52.037 0.132 0.000 0.624 347 A CB -0.988 18.175 19.000 0.272 0.000 0.822 347 A HN 0.579 nan 8.150 nan 0.000 0.444 348 F N 0.898 120.755 119.950 -0.154 0.000 2.063 348 F HA -0.251 4.276 4.527 0.001 0.000 0.298 348 F C 1.717 177.361 175.800 -0.260 0.000 1.105 348 F CA 2.256 59.959 58.000 -0.495 0.000 1.215 348 F CB -0.371 38.453 39.000 -0.292 0.000 0.972 348 F HN 0.148 nan 8.300 nan 0.000 0.483 349 L N -0.209 120.927 121.223 -0.144 0.000 2.551 349 L HA -0.026 4.314 4.340 0.001 0.000 0.228 349 L C 2.247 179.013 176.870 -0.173 0.000 1.153 349 L CA 0.637 55.357 54.840 -0.199 0.000 0.851 349 L CB -0.894 41.151 42.059 -0.023 0.000 0.959 349 L HN 0.332 nan 8.230 nan 0.000 0.451 350 A N -0.837 121.898 122.820 -0.141 0.000 2.303 350 A HA 0.123 4.444 4.320 0.001 0.000 0.217 350 A C 1.118 178.644 177.584 -0.096 0.000 1.205 350 A CA 0.106 52.089 52.037 -0.089 0.000 0.875 350 A CB -0.272 18.705 19.000 -0.038 0.000 0.910 350 A HN 0.331 nan 8.150 nan 0.000 0.501 351 T N -1.091 113.367 114.554 -0.161 0.000 2.897 351 T HA 0.249 4.599 4.350 0.001 0.000 0.294 351 T C 0.383 175.010 174.700 -0.120 0.000 1.004 351 T CA -0.356 61.676 62.100 -0.112 0.000 1.106 351 T CB 0.860 69.665 68.868 -0.105 0.000 0.949 351 T HN 0.142 nan 8.240 nan 0.000 0.520 352 N N 0.765 119.428 118.700 -0.061 0.000 2.467 352 N HA 0.029 4.769 4.740 0.001 0.000 0.184 352 N C 1.067 176.531 175.510 -0.077 0.000 1.106 352 N CA 0.272 53.282 53.050 -0.066 0.000 0.892 352 N CB 0.163 38.626 38.487 -0.040 0.000 0.969 352 N HN 0.762 nan 8.380 nan 0.000 0.454 353 S N -0.945 114.712 115.700 -0.070 0.000 2.562 353 S HA 0.216 4.686 4.470 0.001 0.000 0.246 353 S C 1.129 175.639 174.600 -0.150 0.000 1.056 353 S CA -0.544 57.575 58.200 -0.134 0.000 1.042 353 S CB 0.239 63.328 63.200 -0.187 0.000 0.822 353 S HN 0.088 nan 8.310 nan 0.000 0.465 354 Q N 1.628 121.339 119.800 -0.148 0.000 2.077 354 Q HA -0.168 4.173 4.340 0.001 0.000 0.206 354 Q C 2.485 178.472 176.000 -0.022 0.000 0.989 354 Q CA 1.922 57.567 55.803 -0.263 0.000 0.853 354 Q CB -0.585 27.847 28.738 -0.510 0.000 0.907 354 Q HN 0.814 nan 8.270 nan 0.000 0.418 355 A N 1.638 124.437 122.820 -0.036 0.000 1.873 355 A HA -0.307 4.013 4.320 0.001 0.000 0.218 355 A C 2.039 179.645 177.584 0.036 0.000 1.193 355 A CA 2.002 54.055 52.037 0.025 0.000 0.629 355 A CB -0.681 18.316 19.000 -0.006 0.000 0.826 355 A HN 0.302 nan 8.150 nan 0.000 0.447 356 K N -1.442 118.918 120.400 -0.068 0.000 2.032 356 K HA -0.255 4.065 4.320 0.001 0.000 0.209 356 K C 2.009 178.596 176.600 -0.022 0.000 1.048 356 K CA 1.739 57.961 56.287 -0.108 0.000 0.927 356 K CB -0.370 31.978 32.500 -0.253 0.000 0.712 356 K HN 0.670 nan 8.250 nan 0.000 0.441 357 H N 0.107 119.277 119.070 0.167 0.000 2.352 357 H HA -0.110 4.446 4.556 0.001 0.000 0.299 357 H C 2.319 177.917 175.328 0.449 0.000 1.097 357 H CA 1.614 57.886 56.048 0.372 0.000 1.311 357 H CB -0.398 29.629 29.762 0.441 0.000 1.377 357 H HN 0.052 nan 8.280 nan 0.000 0.504 358 V N 1.417 121.614 119.914 0.470 0.000 2.237 358 V HA -0.244 3.876 4.120 0.001 0.000 0.245 358 V C 2.676 178.923 176.094 0.255 0.000 1.046 358 V CA 1.813 64.321 62.300 0.346 0.000 1.007 358 V CB -0.482 31.520 31.823 0.299 0.000 0.638 358 V HN 0.310 nan 8.190 nan 0.000 0.445 359 K N -0.038 120.474 120.400 0.186 0.000 2.015 359 K HA -0.316 4.004 4.320 0.001 0.000 0.220 359 K C 1.945 178.629 176.600 0.139 0.000 1.055 359 K CA 2.547 58.910 56.287 0.125 0.000 0.951 359 K CB -0.499 32.046 32.500 0.074 0.000 0.725 359 K HN 0.445 nan 8.250 nan 0.000 0.449 360 D N 0.147 120.647 120.400 0.167 0.000 2.182 360 D HA -0.159 4.481 4.640 0.001 0.000 0.201 360 D C 1.965 178.522 176.300 0.429 0.000 0.986 360 D CA 0.859 54.967 54.000 0.179 0.000 0.847 360 D CB -0.509 40.264 40.800 -0.045 0.000 0.942 360 D HN 0.301 nan 8.370 nan 0.000 0.467 361 C N 0.634 120.248 119.300 0.523 0.000 2.462 361 C HA 0.031 4.492 4.460 0.001 0.000 0.278 361 C C 2.858 177.946 174.990 0.163 0.000 1.253 361 C CA 1.306 60.525 59.018 0.335 0.000 1.713 361 C CB -1.085 26.785 27.740 0.217 0.000 2.049 361 C HN 0.346 nan 8.230 nan 0.000 0.477 362 A N 0.243 123.147 122.820 0.139 0.000 1.884 362 A HA -0.214 4.106 4.320 0.001 0.000 0.219 362 A C 2.266 179.846 177.584 -0.007 0.000 1.197 362 A CA 3.034 55.115 52.037 0.073 0.000 0.637 362 A CB -1.591 17.454 19.000 0.076 0.000 0.827 362 A HN 0.671 nan 8.150 nan 0.000 0.450 363 T N -0.523 114.007 114.554 -0.040 0.000 2.570 363 T HA -0.268 4.082 4.350 0.001 0.000 0.266 363 T C 1.925 176.399 174.700 -0.377 0.000 1.071 363 T CA 2.140 64.098 62.100 -0.237 0.000 1.172 363 T CB -0.353 68.396 68.868 -0.199 0.000 0.864 363 T HN 0.333 nan 8.240 nan 0.000 0.421 364 M N 0.794 120.307 119.600 -0.145 0.000 2.082 364 M HA -0.076 4.404 4.480 0.001 0.000 0.258 364 M C 2.283 178.422 176.300 -0.267 0.000 1.069 364 M CA 1.193 56.394 55.300 -0.165 0.000 1.102 364 M CB -0.994 31.662 32.600 0.093 0.000 1.336 364 M HN 0.101 nan 8.290 nan 0.000 0.404 365 V N 0.776 120.668 119.914 -0.037 0.000 2.233 365 V HA -0.324 3.796 4.120 0.001 0.000 0.247 365 V C 2.411 178.555 176.094 0.082 0.000 1.050 365 V CA 2.464 64.833 62.300 0.115 0.000 1.010 365 V CB -0.952 30.946 31.823 0.126 0.000 0.637 365 V HN 0.591 nan 8.190 nan 0.000 0.444 366 R N -0.967 119.529 120.500 -0.006 0.000 2.189 366 R HA -0.181 4.160 4.340 0.001 0.000 0.223 366 R C 2.118 178.448 176.300 0.049 0.000 1.092 366 R CA 1.603 57.712 56.100 0.015 0.000 0.989 366 R CB -0.680 29.611 30.300 -0.014 0.000 0.876 366 R HN 0.507 nan 8.270 nan 0.000 0.457 367 H N 0.831 119.849 119.070 -0.087 0.000 2.267 367 H HA -0.138 4.418 4.556 0.001 0.000 0.297 367 H C 1.779 177.078 175.328 -0.049 0.000 1.080 367 H CA 1.976 57.941 56.048 -0.139 0.000 1.278 367 H CB -0.857 28.717 29.762 -0.314 0.000 1.365 367 H HN 0.330 nan 8.280 nan 0.000 0.489 368 Y N 0.426 120.830 120.300 0.174 0.000 2.097 368 Y HA -0.203 4.347 4.550 0.001 0.000 0.282 368 Y C 2.926 178.900 175.900 0.124 0.000 1.152 368 Y CA 0.452 58.608 58.100 0.092 0.000 1.136 368 Y CB -0.370 38.103 38.460 0.023 0.000 0.975 368 Y HN 0.034 nan 8.280 nan 0.000 0.498 369 L N -0.064 121.350 121.223 0.318 0.000 2.042 369 L HA -0.262 4.078 4.340 0.001 0.000 0.210 369 L C 2.658 179.609 176.870 0.135 0.000 1.076 369 L CA 1.553 56.521 54.840 0.214 0.000 0.749 369 L CB -0.563 41.584 42.059 0.147 0.000 0.893 369 L HN 0.228 nan 8.230 nan 0.000 0.432 370 R N 0.473 121.039 120.500 0.111 0.000 2.105 370 R HA -0.183 4.158 4.340 0.001 0.000 0.239 370 R C 2.256 178.587 176.300 0.052 0.000 1.135 370 R CA 1.519 57.657 56.100 0.063 0.000 0.967 370 R CB -0.202 30.133 30.300 0.059 0.000 0.861 370 R HN 0.331 nan 8.270 nan 0.000 0.442 371 A N 1.035 123.905 122.820 0.084 0.000 1.929 371 A HA -0.119 4.201 4.320 0.001 0.000 0.216 371 A C 1.835 179.453 177.584 0.057 0.000 1.176 371 A CA 1.369 53.443 52.037 0.062 0.000 0.628 371 A CB -0.290 18.761 19.000 0.086 0.000 0.816 371 A HN 0.563 nan 8.150 nan 0.000 0.444 372 E N -0.704 119.550 120.200 0.090 0.000 2.106 372 E HA -0.115 4.236 4.350 0.001 0.000 0.192 372 E C 1.892 178.526 176.600 0.058 0.000 0.984 372 E CA 1.452 57.898 56.400 0.077 0.000 0.806 372 E CB -0.437 29.331 29.700 0.113 0.000 0.750 372 E HN 0.499 nan 8.360 nan 0.000 0.458 373 T N 1.350 115.937 114.554 0.054 0.000 2.821 373 T HA -0.118 4.233 4.350 0.001 0.000 0.267 373 T C 1.807 176.470 174.700 -0.062 0.000 1.046 373 T CA 0.946 63.060 62.100 0.023 0.000 1.139 373 T CB -0.034 68.843 68.868 0.015 0.000 0.871 373 T HN 0.071 nan 8.240 nan 0.000 0.454 374 Q N 0.821 120.589 119.800 -0.053 0.000 2.123 374 Q HA 0.146 4.487 4.340 0.001 0.000 0.199 374 Q C 2.643 178.612 176.000 -0.053 0.000 0.966 374 Q CA 1.227 56.985 55.803 -0.076 0.000 0.845 374 Q CB -0.729 27.973 28.738 -0.060 0.000 0.907 374 Q HN 0.564 nan 8.270 nan 0.000 0.439 375 A N 0.776 123.584 122.820 -0.020 0.000 2.019 375 A HA -0.071 4.249 4.320 0.001 0.000 0.219 375 A C 1.081 178.665 177.584 0.000 0.000 1.164 375 A CA 0.466 52.498 52.037 -0.008 0.000 0.644 375 A CB -0.260 18.744 19.000 0.006 0.000 0.805 375 A HN 0.177 nan 8.150 nan 0.000 0.449 376 L N 1.171 122.401 121.223 0.011 0.000 2.439 376 L HA 0.159 4.499 4.340 0.001 0.000 0.269 376 L C 1.049 177.929 176.870 0.016 0.000 1.179 376 L CA 0.361 55.225 54.840 0.040 0.000 0.828 376 L CB 0.427 42.549 42.059 0.105 0.000 1.106 376 L HN 0.461 nan 8.230 nan 0.000 0.467 377 S N 2.000 117.723 115.700 0.039 0.000 2.617 377 S HA 0.161 4.632 4.470 0.001 0.000 0.269 377 S C 1.023 175.655 174.600 0.055 0.000 1.292 377 S CA -0.677 57.538 58.200 0.024 0.000 1.010 377 S CB 1.164 64.383 63.200 0.032 0.000 0.944 377 S HN 0.583 nan 8.310 nan 0.000 0.536 378 M N 2.168 121.778 119.600 0.016 0.000 2.089 378 M HA 0.015 4.495 4.480 0.001 0.000 0.257 378 M C -1.451 174.913 176.300 0.107 0.000 1.071 378 M CA 1.455 56.782 55.300 0.045 0.000 1.096 378 M CB -2.064 30.524 32.600 -0.020 0.000 1.330 378 M HN 0.534 nan 8.290 nan 0.000 0.403 379 P HA -0.151 nan 4.420 nan 0.000 0.213 379 P C 1.298 178.760 177.300 0.270 0.000 1.176 379 P CA 2.633 65.795 63.100 0.102 0.000 0.919 379 P CB -0.471 31.289 31.700 0.100 0.000 0.791 380 A N -1.877 121.071 122.820 0.213 0.000 1.978 380 A HA -0.252 4.069 4.320 0.001 0.000 0.220 380 A C 2.319 180.009 177.584 0.177 0.000 1.170 380 A CA 1.674 53.825 52.037 0.190 0.000 0.636 380 A CB -1.898 17.179 19.000 0.129 0.000 0.810 380 A HN 0.187 nan 8.150 nan 0.000 0.448 381 Y N 0.346 120.676 120.300 0.049 0.000 2.089 381 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 381 Y C 2.013 177.911 175.900 -0.002 0.000 1.139 381 Y CA 1.812 59.912 58.100 -0.000 0.000 1.123 381 Y CB -0.449 37.991 38.460 -0.034 0.000 0.980 381 Y HN 0.240 nan 8.280 nan 0.000 0.493 382 I N 0.563 121.134 120.570 0.001 0.000 2.248 382 I HA -0.379 3.791 4.170 0.001 0.000 0.248 382 I C 2.591 178.717 176.117 0.015 0.000 1.107 382 I CA 1.849 63.094 61.300 -0.092 0.000 1.373 382 I CB -0.450 37.575 38.000 0.041 0.000 1.055 382 I HN 0.235 nan 8.210 nan 0.000 0.418 383 K N 1.077 121.586 120.400 0.181 0.000 2.020 383 K HA -0.249 4.071 4.320 0.001 0.000 0.212 383 K C 2.206 178.773 176.600 -0.054 0.000 1.050 383 K CA 1.801 58.136 56.287 0.080 0.000 0.929 383 K CB -0.212 32.340 32.500 0.088 0.000 0.714 383 K HN 0.323 nan 8.250 nan 0.000 0.443 384 A N 1.344 124.093 122.820 -0.120 0.000 1.933 384 A HA -0.151 4.170 4.320 0.001 0.000 0.218 384 A C 2.029 179.454 177.584 -0.265 0.000 1.175 384 A CA 1.258 53.191 52.037 -0.173 0.000 0.628 384 A CB -0.434 18.463 19.000 -0.172 0.000 0.814 384 A HN 0.255 nan 8.150 nan 0.000 0.444 385 R N -0.702 119.531 120.500 -0.445 0.000 2.115 385 R HA -0.099 4.242 4.340 0.001 0.000 0.230 385 R C 2.158 178.227 176.300 -0.386 0.000 1.111 385 R CA 1.434 57.159 56.100 -0.626 0.000 0.976 385 R CB -1.066 28.599 30.300 -1.058 0.000 0.870 385 R HN 0.640 nan 8.270 nan 0.000 0.445 386 C N 0.322 119.595 119.300 -0.045 0.000 2.466 386 C HA 0.002 4.462 4.460 0.001 0.000 0.278 386 C C 2.581 177.635 174.990 0.105 0.000 1.288 386 C CA 0.273 59.435 59.018 0.241 0.000 1.722 386 C CB -0.543 27.344 27.740 0.245 0.000 2.017 386 C HN 0.423 nan 8.230 nan 0.000 0.488 387 K N 0.383 120.784 120.400 0.001 0.000 2.209 387 K HA -0.070 4.250 4.320 0.001 0.000 0.204 387 K C 1.898 178.486 176.600 -0.021 0.000 1.048 387 K CA 0.881 57.156 56.287 -0.019 0.000 0.940 387 K CB -0.160 32.308 32.500 -0.054 0.000 0.729 387 K HN 0.360 nan 8.250 nan 0.000 0.451 388 L N 0.151 121.345 121.223 -0.047 0.000 2.307 388 L HA 0.200 4.541 4.340 0.001 0.000 0.211 388 L C 0.222 177.103 176.870 0.018 0.000 1.099 388 L CA 0.428 55.238 54.840 -0.050 0.000 0.816 388 L CB -0.514 41.471 42.059 -0.123 0.000 0.952 388 L HN 0.049 nan 8.230 nan 0.000 0.455 389 A N 0.707 123.579 122.820 0.086 0.000 2.454 389 A HA 0.405 4.725 4.320 0.001 0.000 0.260 389 A C 0.442 178.111 177.584 0.141 0.000 1.106 389 A CA 0.107 52.255 52.037 0.186 0.000 0.780 389 A CB -0.147 19.094 19.000 0.401 0.000 1.044 389 A HN 0.473 nan 8.150 nan 0.000 0.498 390 T N 0.038 114.660 114.554 0.114 0.000 2.927 390 T HA 0.886 5.236 4.350 0.001 0.000 0.286 390 T C 0.391 175.135 174.700 0.073 0.000 1.040 390 T CA -0.100 62.048 62.100 0.079 0.000 1.010 390 T CB 1.439 70.339 68.868 0.053 0.000 1.177 390 T HN 2.532 nan 8.240 nan 0.000 0.546 391 G N 0.292 109.122 108.800 0.050 0.000 2.661 391 G HA2 0.112 4.072 3.960 0.001 0.000 0.685 391 G HA3 0.112 4.072 3.960 0.001 0.000 0.685 391 G C -0.890 174.029 174.900 0.032 0.000 1.298 391 G CA -0.460 44.661 45.100 0.033 0.000 0.855 391 G HN 1.014 nan 8.290 nan 0.000 0.560 392 E N -0.210 119.998 120.200 0.013 0.000 2.289 392 E HA 0.629 4.980 4.350 0.001 0.000 0.278 392 E C 0.654 177.252 176.600 -0.003 0.000 1.032 392 E CA 0.992 57.396 56.400 0.006 0.000 0.854 392 E CB 0.895 30.590 29.700 -0.009 0.000 1.046 392 E HN 1.646 nan 8.360 nan 0.000 0.409 393 G N 1.431 110.235 108.800 0.007 0.000 2.576 393 G HA2 0.493 4.453 3.960 0.001 0.000 0.290 393 G HA3 0.493 4.453 3.960 0.001 0.000 0.290 393 G C -1.444 173.462 174.900 0.010 0.000 1.442 393 G CA -0.225 44.870 45.100 -0.008 0.000 0.792 393 G HN 0.551 nan 8.290 nan 0.000 0.491 394 S N -0.608 115.078 115.700 -0.023 0.000 2.537 394 S HA 0.496 4.967 4.470 0.001 0.000 0.270 394 S C 0.546 175.131 174.600 -0.025 0.000 1.142 394 S CA -0.064 58.127 58.200 -0.015 0.000 0.870 394 S CB 0.867 63.990 63.200 -0.127 0.000 1.112 394 S HN 1.429 nan 8.310 nan 0.000 0.466 395 W N 4.184 125.493 121.300 0.015 0.000 2.421 395 W HA 0.021 4.681 4.660 0.000 0.000 0.270 395 W C 0.994 177.541 176.519 0.045 0.000 1.233 395 W CA 0.766 58.144 57.345 0.054 0.000 1.226 395 W CB -0.818 28.709 29.460 0.112 0.000 1.121 395 W HN 0.747 nan 8.180 nan 0.000 0.579 396 K N 1.402 121.250 120.400 -0.921 0.000 2.089 396 K HA -0.220 4.100 4.320 0.001 0.000 0.210 396 K C 2.414 178.844 176.600 -0.283 0.000 1.048 396 K CA 2.939 58.726 56.287 -0.833 0.000 0.926 396 K CB -0.377 31.698 32.500 -0.708 0.000 0.714 396 K HN 0.227 nan 8.250 nan 0.000 0.448 397 S N 0.645 116.251 115.700 -0.156 0.000 2.423 397 S HA -0.107 4.363 4.470 0.001 0.000 0.231 397 S C 1.944 176.609 174.600 0.109 0.000 1.014 397 S CA 0.862 59.091 58.200 0.048 0.000 0.965 397 S CB -0.426 62.755 63.200 -0.032 0.000 0.785 397 S HN 0.207 nan 8.310 nan 0.000 0.495 398 I N 0.894 121.455 120.570 -0.015 0.000 2.233 398 I HA -0.083 4.088 4.170 0.001 0.000 0.243 398 I C 2.458 178.726 176.117 0.251 0.000 1.093 398 I CA 0.837 62.139 61.300 0.004 0.000 1.380 398 I CB -0.420 37.426 38.000 -0.257 0.000 1.067 398 I HN 0.266 nan 8.210 nan 0.000 0.413 399 L N 0.680 122.043 121.223 0.233 0.000 1.990 399 L HA -0.247 4.093 4.340 0.001 0.000 0.213 399 L C 2.487 179.441 176.870 0.139 0.000 1.072 399 L CA 2.283 57.260 54.840 0.228 0.000 0.755 399 L CB -1.085 41.057 42.059 0.139 0.000 0.889 399 L HN 0.206 nan 8.230 nan 0.000 0.432 400 T N -0.605 113.978 114.554 0.049 0.000 2.699 400 T HA -0.257 4.094 4.350 0.001 0.000 0.268 400 T C 1.632 176.290 174.700 -0.070 0.000 1.036 400 T CA 2.101 64.195 62.100 -0.011 0.000 1.147 400 T CB -0.627 68.246 68.868 0.008 0.000 0.862 400 T HN 0.388 nan 8.240 nan 0.000 0.446 401 F N 0.541 120.358 119.950 -0.222 0.000 2.149 401 F HA 0.145 4.673 4.527 0.000 0.000 0.294 401 F C 1.765 177.348 175.800 -0.362 0.000 1.095 401 F CA 0.538 58.282 58.000 -0.426 0.000 1.276 401 F CB -0.409 38.273 39.000 -0.530 0.000 1.023 401 F HN 0.064 nan 8.300 nan 0.000 0.480 402 F N 0.844 120.698 119.950 -0.160 0.000 2.126 402 F HA -0.248 4.279 4.527 0.001 0.000 0.299 402 F C 2.238 177.911 175.800 -0.212 0.000 1.096 402 F CA 1.582 59.464 58.000 -0.197 0.000 1.255 402 F CB -0.994 37.999 39.000 -0.012 0.000 0.997 402 F HN -0.038 nan 8.300 nan 0.000 0.479 403 N N -0.809 117.925 118.700 0.057 0.000 2.223 403 N HA -0.234 4.506 4.740 0.001 0.000 0.185 403 N C 1.711 177.154 175.510 -0.111 0.000 1.016 403 N CA 1.046 54.093 53.050 -0.005 0.000 0.863 403 N CB -0.829 37.670 38.487 0.021 0.000 0.983 403 N HN 0.312 nan 8.380 nan 0.000 0.429 404 Y N 1.756 121.838 120.300 -0.363 0.000 2.181 404 Y HA -0.107 4.444 4.550 0.000 0.000 0.288 404 Y C 1.598 177.190 175.900 -0.514 0.000 1.146 404 Y CA 1.445 59.260 58.100 -0.474 0.000 1.164 404 Y CB -0.120 37.919 38.460 -0.702 0.000 0.982 404 Y HN 0.044 nan 8.280 nan 0.000 0.515 405 Q N 1.057 120.421 119.800 -0.726 0.000 2.415 405 Q HA -0.004 4.336 4.340 0.001 0.000 0.206 405 Q C -0.284 175.511 176.000 -0.342 0.000 0.946 405 Q CA 0.513 55.894 55.803 -0.703 0.000 0.951 405 Q CB -0.578 27.537 28.738 -1.037 0.000 1.026 405 Q HN 0.587 nan 8.270 nan 0.000 0.510 406 N N 0.515 119.066 118.700 -0.249 0.000 2.708 406 N HA -0.198 4.542 4.740 0.001 0.000 0.255 406 N C -0.813 174.696 175.510 -0.003 0.000 1.046 406 N CA 0.680 53.664 53.050 -0.110 0.000 0.715 406 N CB -1.495 36.921 38.487 -0.119 0.000 0.895 406 N HN 0.325 nan 8.380 nan 0.000 0.545 407 I N 0.321 120.933 120.570 0.069 0.000 2.569 407 I HA 0.174 4.344 4.170 0.001 0.000 0.290 407 I C 0.202 176.438 176.117 0.199 0.000 1.088 407 I CA -0.694 60.728 61.300 0.204 0.000 1.047 407 I CB 2.251 40.509 38.000 0.430 0.000 1.237 407 I HN -0.082 nan 8.210 nan 0.000 0.421 408 E N 3.670 123.967 120.200 0.162 0.000 2.290 408 E HA 0.062 4.412 4.350 0.001 0.000 0.277 408 E C 0.734 177.408 176.600 0.122 0.000 1.035 408 E CA -0.251 56.227 56.400 0.129 0.000 0.873 408 E CB 1.146 30.905 29.700 0.098 0.000 1.029 408 E HN 0.439 nan 8.360 nan 0.000 0.419 409 L N 5.341 126.624 121.223 0.100 0.000 2.137 409 L HA -0.218 4.122 4.340 0.001 0.000 0.213 409 L C 1.594 178.509 176.870 0.075 0.000 1.085 409 L CA 1.568 56.429 54.840 0.036 0.000 0.760 409 L CB -0.162 41.994 42.059 0.161 0.000 0.893 409 L HN 0.751 nan 8.230 nan 0.000 0.434 410 I N -1.182 119.437 120.570 0.082 0.000 2.546 410 I HA -0.241 3.929 4.170 0.001 0.000 0.255 410 I C 1.941 178.110 176.117 0.088 0.000 1.163 410 I CA 1.412 62.749 61.300 0.061 0.000 1.457 410 I CB -0.591 37.432 38.000 0.039 0.000 1.092 410 I HN 0.347 nan 8.210 nan 0.000 0.434 411 T N 1.107 115.745 114.554 0.141 0.000 2.746 411 T HA -0.224 4.126 4.350 0.001 0.000 0.267 411 T C 1.611 176.524 174.700 0.355 0.000 1.039 411 T CA 1.650 63.879 62.100 0.214 0.000 1.142 411 T CB -0.499 68.520 68.868 0.251 0.000 0.866 411 T HN 0.368 nan 8.240 nan 0.000 0.444 412 F N 1.628 121.650 119.950 0.121 0.000 2.102 412 F HA 0.005 4.533 4.527 0.000 0.000 0.298 412 F C 1.931 177.740 175.800 0.015 0.000 1.105 412 F CA 0.710 58.652 58.000 -0.097 0.000 1.239 412 F CB -0.572 37.935 39.000 -0.821 0.000 0.991 412 F HN 0.079 nan 8.300 nan 0.000 0.474 413 I N 0.533 121.056 120.570 -0.078 0.000 2.091 413 I HA -0.417 3.754 4.170 0.001 0.000 0.239 413 I C 2.237 178.283 176.117 -0.119 0.000 1.061 413 I CA 1.594 62.813 61.300 -0.135 0.000 1.317 413 I CB -0.807 37.161 38.000 -0.053 0.000 1.031 413 I HN 0.170 nan 8.210 nan 0.000 0.401 414 N N 1.193 119.875 118.700 -0.030 0.000 2.036 414 N HA -0.253 4.487 4.740 0.001 0.000 0.199 414 N C 1.869 177.388 175.510 0.015 0.000 1.036 414 N CA 2.063 55.113 53.050 0.000 0.000 0.870 414 N CB -0.751 37.754 38.487 0.029 0.000 1.055 414 N HN 0.445 nan 8.380 nan 0.000 0.436 415 A N 0.869 123.722 122.820 0.056 0.000 1.873 415 A HA -0.150 4.170 4.320 0.001 0.000 0.218 415 A C 2.360 179.980 177.584 0.060 0.000 1.193 415 A CA 1.479 53.579 52.037 0.105 0.000 0.629 415 A CB -0.988 18.190 19.000 0.296 0.000 0.826 415 A HN 0.274 nan 8.150 nan 0.000 0.447 416 L N -0.099 121.038 121.223 -0.143 0.000 2.046 416 L HA -0.176 4.165 4.340 0.001 0.000 0.208 416 L C 2.427 179.377 176.870 0.133 0.000 1.077 416 L CA 2.604 57.389 54.840 -0.093 0.000 0.747 416 L CB -0.450 41.341 42.059 -0.447 0.000 0.896 416 L HN 0.521 nan 8.230 nan 0.000 0.432 417 K N -0.908 119.515 120.400 0.038 0.000 2.059 417 K HA -0.219 4.101 4.320 0.001 0.000 0.212 417 K C 1.864 178.511 176.600 0.078 0.000 1.050 417 K CA 1.819 58.133 56.287 0.044 0.000 0.927 417 K CB -0.095 32.401 32.500 -0.007 0.000 0.714 417 K HN 0.277 nan 8.250 nan 0.000 0.447 418 L N -0.626 120.657 121.223 0.100 0.000 2.131 418 L HA -0.122 4.219 4.340 0.001 0.000 0.206 418 L C 2.254 179.215 176.870 0.152 0.000 1.087 418 L CA 1.302 56.201 54.840 0.098 0.000 0.767 418 L CB -1.664 40.450 42.059 0.092 0.000 0.917 418 L HN 0.451 nan 8.230 nan 0.000 0.441 419 W N 1.082 122.395 121.300 0.022 0.000 2.402 419 W HA -0.142 4.519 4.660 0.000 0.000 0.286 419 W C 2.272 178.820 176.519 0.048 0.000 1.221 419 W CA 1.087 58.461 57.345 0.049 0.000 1.257 419 W CB -0.067 29.438 29.460 0.075 0.000 1.120 419 W HN -0.008 nan 8.180 nan 0.000 0.551 420 L N 0.559 121.889 121.223 0.178 0.000 2.156 420 L HA -0.132 4.209 4.340 0.001 0.000 0.208 420 L C 2.223 179.025 176.870 -0.113 0.000 1.095 420 L CA 1.306 56.141 54.840 -0.008 0.000 0.770 420 L CB -0.634 41.525 42.059 0.166 0.000 0.914 420 L HN -0.128 nan 8.230 nan 0.000 0.439 421 K N 0.009 120.373 120.400 -0.061 0.000 2.459 421 K HA 0.102 4.422 4.320 0.001 0.000 0.193 421 K C 1.150 177.683 176.600 -0.112 0.000 1.030 421 K CA 0.603 56.843 56.287 -0.077 0.000 1.026 421 K CB 0.139 32.612 32.500 -0.044 0.000 0.809 421 K HN 0.368 nan 8.250 nan 0.000 0.504 422 G N 2.273 110.980 108.800 -0.155 0.000 2.176 422 G HA2 -0.266 3.694 3.960 0.001 0.000 0.252 422 G HA3 -0.266 3.694 3.960 0.001 0.000 0.252 422 G C 0.043 174.889 174.900 -0.091 0.000 1.024 422 G CA -0.229 44.769 45.100 -0.171 0.000 0.755 422 G HN 0.193 nan 8.290 nan 0.000 0.507 423 I N 1.635 122.177 120.570 -0.047 0.000 2.752 423 I HA 0.180 4.350 4.170 0.001 0.000 0.289 423 I C -1.351 174.761 176.117 -0.009 0.000 1.197 423 I CA -1.276 60.007 61.300 -0.027 0.000 1.432 423 I CB 0.438 38.435 38.000 -0.004 0.000 1.359 423 I HN -0.061 nan 8.210 nan 0.000 0.571 424 P HA -0.073 nan 4.420 nan 0.000 0.259 424 P C 0.420 177.734 177.300 0.024 0.000 1.163 424 P CA 1.128 64.223 63.100 -0.008 0.000 0.760 424 P CB 0.185 31.862 31.700 -0.038 0.000 0.762 425 K N 2.360 122.790 120.400 0.050 0.000 3.547 425 K HA -0.240 4.080 4.320 0.001 0.000 0.309 425 K C 1.007 177.655 176.600 0.080 0.000 1.324 425 K CA 1.889 58.208 56.287 0.054 0.000 0.988 425 K CB -2.736 29.774 32.500 0.016 0.000 1.261 425 K HN 0.557 nan 8.250 nan 0.000 0.444 426 K N -0.166 120.293 120.400 0.097 0.000 2.374 426 K HA 0.180 4.500 4.320 0.001 0.000 0.202 426 K C 1.106 177.858 176.600 0.253 0.000 1.040 426 K CA 0.261 56.639 56.287 0.150 0.000 1.085 426 K CB 0.347 32.919 32.500 0.120 0.000 0.873 426 K HN 0.602 nan 8.250 nan 0.000 0.539 427 N N 0.764 119.582 118.700 0.197 0.000 2.512 427 N HA -0.083 4.657 4.740 0.001 0.000 0.183 427 N C -0.486 175.247 175.510 0.372 0.000 1.073 427 N CA 0.373 53.516 53.050 0.155 0.000 0.911 427 N CB 0.384 38.912 38.487 0.069 0.000 0.964 427 N HN 0.079 nan 8.380 nan 0.000 0.447 428 C N 1.565 121.147 119.300 0.470 0.000 2.397 428 C HA 0.518 4.979 4.460 0.001 0.000 0.325 428 C C -0.695 174.524 174.990 0.382 0.000 1.201 428 C CA -0.980 58.343 59.018 0.510 0.000 1.377 428 C CB -0.168 27.810 27.740 0.397 0.000 2.038 428 C HN 0.084 nan 8.230 nan 0.000 0.457 429 L N 5.707 127.105 121.223 0.291 0.000 2.295 429 L HA 0.775 5.116 4.340 0.001 0.000 0.285 429 L C 0.488 177.434 176.870 0.126 0.000 1.035 429 L CA -0.215 54.679 54.840 0.090 0.000 0.806 429 L CB 1.433 43.404 42.059 -0.146 0.000 1.214 429 L HN 0.874 nan 8.230 nan 0.000 0.426 430 A N 3.240 126.075 122.820 0.025 0.000 2.365 430 A HA 0.830 5.151 4.320 0.001 0.000 0.318 430 A C -1.285 176.190 177.584 -0.181 0.000 1.091 430 A CA -0.361 51.715 52.037 0.066 0.000 0.763 430 A CB 0.987 20.081 19.000 0.157 0.000 1.248 430 A HN 0.537 nan 8.150 nan 0.000 0.442 431 F N 1.639 121.588 119.950 -0.003 0.000 2.403 431 F HA 0.590 5.118 4.527 0.000 0.000 0.355 431 F C -0.268 175.451 175.800 -0.136 0.000 1.119 431 F CA -0.191 57.696 58.000 -0.188 0.000 1.007 431 F CB 1.689 40.423 39.000 -0.444 0.000 1.194 431 F HN 0.308 nan 8.300 nan 0.000 0.443 432 I N 2.459 123.040 120.570 0.017 0.000 2.498 432 I HA 0.849 5.020 4.170 0.001 0.000 0.290 432 I C 0.130 176.287 176.117 0.065 0.000 1.032 432 I CA -0.114 61.212 61.300 0.042 0.000 1.073 432 I CB 1.955 39.952 38.000 -0.007 0.000 1.251 432 I HN 0.694 nan 8.210 nan 0.000 0.426 433 G N 5.920 114.767 108.800 0.078 0.000 2.430 433 G HA2 0.451 4.411 3.960 0.001 0.000 0.300 433 G HA3 0.451 4.411 3.960 0.001 0.000 0.300 433 G C -3.297 171.651 174.900 0.079 0.000 1.330 433 G CA -0.726 44.429 45.100 0.092 0.000 0.813 433 G HN 0.280 nan 8.290 nan 0.000 0.487 434 P HA 0.315 nan 4.420 nan 0.000 0.273 434 P C -2.607 174.739 177.300 0.076 0.000 1.250 434 P CA -1.051 62.087 63.100 0.064 0.000 0.793 434 P CB 0.181 31.912 31.700 0.051 0.000 1.011 435 P HA -0.010 nan 4.420 nan 0.000 0.269 435 P C -0.052 177.295 177.300 0.078 0.000 1.209 435 P CA 0.381 63.523 63.100 0.069 0.000 0.776 435 P CB -0.047 31.686 31.700 0.056 0.000 0.876 436 N N 0.146 118.899 118.700 0.089 0.000 2.806 436 N HA -0.099 4.642 4.740 0.001 0.000 0.248 436 N C 0.232 175.826 175.510 0.141 0.000 1.081 436 N CA 1.331 54.443 53.050 0.102 0.000 0.680 436 N CB -1.729 36.806 38.487 0.081 0.000 0.941 436 N HN 0.669 nan 8.380 nan 0.000 0.554 437 T N -4.359 110.310 114.554 0.192 0.000 3.111 437 T HA 0.477 4.827 4.350 0.001 0.000 0.284 437 T C 1.182 176.164 174.700 0.471 0.000 0.983 437 T CA 0.834 63.093 62.100 0.265 0.000 0.900 437 T CB 0.916 69.934 68.868 0.251 0.000 1.132 437 T HN 0.757 nan 8.240 nan 0.000 0.531 438 G N 2.184 111.215 108.800 0.385 0.000 2.176 438 G HA2 -0.322 3.638 3.960 0.001 0.000 0.253 438 G HA3 -0.322 3.638 3.960 0.001 0.000 0.253 438 G C 0.897 175.956 174.900 0.265 0.000 0.979 438 G CA 0.448 45.757 45.100 0.349 0.000 0.641 438 G HN 0.563 nan 8.290 nan 0.000 0.530 439 K N 0.638 121.187 120.400 0.249 0.000 1.987 439 K HA -0.109 4.211 4.320 0.001 0.000 0.216 439 K C 2.621 179.152 176.600 -0.115 0.000 1.051 439 K CA 1.910 58.182 56.287 -0.025 0.000 0.942 439 K CB -0.524 31.983 32.500 0.011 0.000 0.722 439 K HN 0.306 nan 8.250 nan 0.000 0.444 440 S N 1.365 117.043 115.700 -0.036 0.000 2.383 440 S HA -0.182 4.288 4.470 0.001 0.000 0.229 440 S C 1.989 176.552 174.600 -0.063 0.000 1.030 440 S CA 2.038 60.212 58.200 -0.042 0.000 1.002 440 S CB -0.269 62.930 63.200 -0.002 0.000 0.829 440 S HN 0.386 nan 8.310 nan 0.000 0.467 441 M N 1.083 120.642 119.600 -0.069 0.000 2.200 441 M HA 0.166 4.647 4.480 0.001 0.000 0.265 441 M C 1.882 178.110 176.300 -0.119 0.000 1.066 441 M CA 1.388 56.638 55.300 -0.085 0.000 1.127 441 M CB -0.876 31.665 32.600 -0.098 0.000 1.379 441 M HN 0.187 nan 8.290 nan 0.000 0.420 442 L N 0.116 121.216 121.223 -0.205 0.000 1.994 442 L HA -0.173 4.167 4.340 0.001 0.000 0.208 442 L C 2.282 179.061 176.870 -0.151 0.000 1.071 442 L CA 1.864 56.573 54.840 -0.219 0.000 0.745 442 L CB -0.536 41.305 42.059 -0.363 0.000 0.892 442 L HN 0.609 nan 8.230 nan 0.000 0.431 443 C N -0.105 119.014 119.300 -0.302 0.000 2.413 443 C HA -0.170 4.290 4.460 0.001 0.000 0.276 443 C C 2.460 177.410 174.990 -0.067 0.000 1.236 443 C CA 1.423 60.298 59.018 -0.238 0.000 1.735 443 C CB -1.582 26.017 27.740 -0.236 0.000 2.031 443 C HN 0.638 nan 8.230 nan 0.000 0.474 444 N N 1.184 119.870 118.700 -0.024 0.000 2.104 444 N HA -0.158 4.582 4.740 0.001 0.000 0.190 444 N C 1.931 177.505 175.510 0.107 0.000 1.024 444 N CA 2.015 55.093 53.050 0.047 0.000 0.853 444 N CB -0.173 38.341 38.487 0.045 0.000 1.008 444 N HN 0.662 nan 8.380 nan 0.000 0.424 445 S N 0.411 116.187 115.700 0.127 0.000 2.383 445 S HA -0.142 4.328 4.470 0.001 0.000 0.229 445 S C 1.865 176.586 174.600 0.202 0.000 1.030 445 S CA 0.764 59.120 58.200 0.261 0.000 1.002 445 S CB -0.508 62.919 63.200 0.377 0.000 0.829 445 S HN 0.254 nan 8.310 nan 0.000 0.467 446 L N 1.281 122.465 121.223 -0.065 0.000 2.023 446 L HA 0.148 4.488 4.340 0.001 0.000 0.205 446 L C 2.309 179.076 176.870 -0.172 0.000 1.073 446 L CA 1.464 55.907 54.840 -0.661 0.000 0.745 446 L CB -0.855 40.809 42.059 -0.660 0.000 0.900 446 L HN 0.214 nan 8.230 nan 0.000 0.435 447 I N -0.135 120.426 120.570 -0.016 0.000 2.208 447 I HA -0.327 3.844 4.170 0.001 0.000 0.245 447 I C 2.640 178.810 176.117 0.088 0.000 1.097 447 I CA 1.619 62.962 61.300 0.072 0.000 1.363 447 I CB -1.340 36.710 38.000 0.084 0.000 1.051 447 I HN 0.524 nan 8.210 nan 0.000 0.413 448 H N 0.360 119.454 119.070 0.040 0.000 2.290 448 H HA -0.270 4.286 4.556 0.001 0.000 0.298 448 H C 2.255 177.615 175.328 0.055 0.000 1.087 448 H CA 2.171 58.254 56.048 0.057 0.000 1.291 448 H CB -0.651 29.163 29.762 0.087 0.000 1.369 448 H HN 0.287 nan 8.280 nan 0.000 0.492 449 F N 1.228 121.286 119.950 0.181 0.000 2.126 449 F HA -0.166 4.361 4.527 0.001 0.000 0.299 449 F C 2.335 178.125 175.800 -0.016 0.000 1.096 449 F CA 1.198 59.267 58.000 0.115 0.000 1.255 449 F CB -0.594 38.443 39.000 0.060 0.000 0.997 449 F HN 0.100 nan 8.300 nan 0.000 0.479 450 L N 0.125 121.288 121.223 -0.099 0.000 2.478 450 L HA 0.110 4.450 4.340 0.001 0.000 0.223 450 L C 1.808 178.610 176.870 -0.112 0.000 1.140 450 L CA 0.745 55.494 54.840 -0.151 0.000 0.842 450 L CB -1.067 41.062 42.059 0.117 0.000 0.953 450 L HN 0.484 nan 8.230 nan 0.000 0.452 451 G N 0.035 108.755 108.800 -0.134 0.000 2.179 451 G HA2 -0.244 3.716 3.960 0.001 0.000 0.257 451 G HA3 -0.244 3.716 3.960 0.001 0.000 0.257 451 G C 0.585 175.485 174.900 -0.001 0.000 1.010 451 G CA 0.080 45.124 45.100 -0.094 0.000 0.736 451 G HN 0.520 nan 8.290 nan 0.000 0.513 452 G N -0.436 108.377 108.800 0.023 0.000 2.588 452 G HA2 0.686 4.647 3.960 0.001 0.000 0.278 452 G HA3 0.686 4.647 3.960 0.001 0.000 0.278 452 G C 0.491 175.402 174.900 0.019 0.000 1.307 452 G CA 0.751 45.875 45.100 0.040 0.000 1.016 452 G HN 1.683 nan 8.290 nan 0.000 0.503 453 S N -1.910 113.806 115.700 0.026 0.000 2.568 453 S HA 0.609 5.079 4.470 0.001 0.000 0.302 453 S C -0.650 173.980 174.600 0.050 0.000 1.082 453 S CA -0.735 57.480 58.200 0.025 0.000 1.009 453 S CB 1.871 65.076 63.200 0.007 0.000 1.069 453 S HN 0.824 nan 8.310 nan 0.000 0.500 454 V N 2.658 122.608 119.914 0.060 0.000 2.333 454 V HA 0.399 4.519 4.120 0.001 0.000 0.274 454 V C -0.053 176.107 176.094 0.110 0.000 1.028 454 V CA -0.793 61.558 62.300 0.086 0.000 0.851 454 V CB 0.082 31.955 31.823 0.083 0.000 1.000 454 V HN 0.819 nan 8.190 nan 0.000 0.456 455 L N 3.428 124.734 121.223 0.138 0.000 2.397 455 L HA 0.441 4.781 4.340 0.001 0.000 0.271 455 L C 0.489 177.562 176.870 0.338 0.000 1.148 455 L CA 0.168 55.140 54.840 0.220 0.000 0.825 455 L CB 1.162 43.318 42.059 0.162 0.000 1.117 455 L HN 0.632 nan 8.230 nan 0.000 0.456 456 S N 2.060 118.011 115.700 0.419 0.000 2.594 456 S HA 0.217 4.687 4.470 0.001 0.000 0.322 456 S C 0.398 175.161 174.600 0.272 0.000 1.085 456 S CA -0.547 57.836 58.200 0.305 0.000 1.116 456 S CB 0.717 64.029 63.200 0.187 0.000 0.979 456 S HN 0.496 nan 8.310 nan 0.000 0.465 457 F N 3.223 123.146 119.950 -0.046 0.000 2.529 457 F HA -0.088 4.439 4.527 0.001 0.000 0.297 457 F C 2.033 177.682 175.800 -0.253 0.000 1.114 457 F CA 0.611 58.340 58.000 -0.452 0.000 1.467 457 F CB -0.276 38.490 39.000 -0.391 0.000 1.096 457 F HN 0.718 nan 8.300 nan 0.000 0.586 458 A N 0.200 122.977 122.820 -0.072 0.000 1.933 458 A HA -0.222 4.099 4.320 0.001 0.000 0.218 458 A C 1.705 179.189 177.584 -0.167 0.000 1.175 458 A CA 1.952 53.945 52.037 -0.073 0.000 0.628 458 A CB -0.653 18.346 19.000 -0.001 0.000 0.814 458 A HN 0.471 nan 8.150 nan 0.000 0.444 459 N N -0.613 117.981 118.700 -0.176 0.000 2.268 459 N HA 0.024 4.764 4.740 0.001 0.000 0.204 459 N C 1.224 176.503 175.510 -0.385 0.000 1.124 459 N CA 0.498 53.445 53.050 -0.171 0.000 0.838 459 N CB -0.135 38.373 38.487 0.035 0.000 0.994 459 N HN 0.781 nan 8.380 nan 0.000 0.489 460 H N 1.202 119.690 119.070 -0.971 0.000 2.456 460 H HA 0.001 4.557 4.556 0.001 0.000 0.296 460 H C 0.803 175.698 175.328 -0.723 0.000 1.079 460 H CA 1.083 56.138 56.048 -1.655 0.000 1.322 460 H CB 0.092 28.379 29.762 -2.458 0.000 1.388 460 H HN 0.123 nan 8.280 nan 0.000 0.538 461 K N 1.078 120.770 120.400 -1.180 0.000 2.280 461 K HA -0.059 4.261 4.320 0.001 0.000 0.202 461 K C 0.992 177.395 176.600 -0.328 0.000 1.047 461 K CA 0.838 56.678 56.287 -0.746 0.000 0.942 461 K CB 0.043 32.181 32.500 -0.604 0.000 0.739 461 K HN 0.212 nan 8.250 nan 0.000 0.457 462 S N 0.591 116.165 115.700 -0.210 0.000 2.448 462 S HA 0.114 4.584 4.470 0.001 0.000 0.320 462 S C 0.746 175.587 174.600 0.402 0.000 1.071 462 S CA -0.708 57.496 58.200 0.006 0.000 1.113 462 S CB 0.802 63.907 63.200 -0.158 0.000 0.972 462 S HN 0.144 nan 8.310 nan 0.000 0.465 463 H N 4.387 123.727 119.070 0.449 0.000 2.466 463 H HA -0.107 4.449 4.556 0.001 0.000 0.297 463 H C 0.794 176.390 175.328 0.446 0.000 1.113 463 H CA 1.297 57.636 56.048 0.485 0.000 1.273 463 H CB -0.298 29.600 29.762 0.227 0.000 1.371 463 H HN 0.795 nan 8.280 nan 0.000 0.528 464 F N 0.048 120.154 119.950 0.261 0.000 2.380 464 F HA -0.242 4.285 4.527 0.001 0.000 0.299 464 F C 2.285 178.182 175.800 0.162 0.000 1.064 464 F CA 0.679 58.765 58.000 0.143 0.000 1.432 464 F CB -1.035 38.025 39.000 0.100 0.000 1.089 464 F HN 0.464 nan 8.300 nan 0.000 0.562 465 W N 0.025 121.455 121.300 0.218 0.000 2.595 465 W HA 0.040 4.701 4.660 0.001 0.000 0.257 465 W C 0.730 177.299 176.519 0.083 0.000 1.267 465 W CA 0.578 57.995 57.345 0.119 0.000 1.300 465 W CB -1.141 28.365 29.460 0.077 0.000 1.120 465 W HN 0.125 nan 8.180 nan 0.000 0.618 466 L N 1.505 122.426 121.223 -0.503 0.000 2.628 466 L HA 0.252 4.593 4.340 0.001 0.000 0.229 466 L C 2.658 179.351 176.870 -0.295 0.000 1.137 466 L CA 0.320 54.793 54.840 -0.612 0.000 0.909 466 L CB -0.628 41.017 42.059 -0.690 0.000 1.137 466 L HN -0.098 nan 8.230 nan 0.000 0.470 467 A N 0.756 123.482 122.820 -0.156 0.000 1.948 467 A HA -0.268 4.053 4.320 0.001 0.000 0.220 467 A C 2.490 180.014 177.584 -0.100 0.000 1.177 467 A CA 2.327 54.298 52.037 -0.110 0.000 0.636 467 A CB -0.527 18.454 19.000 -0.031 0.000 0.815 467 A HN 0.529 nan 8.150 nan 0.000 0.449 468 S N -0.342 115.303 115.700 -0.091 0.000 2.522 468 S HA 0.069 4.539 4.470 0.001 0.000 0.227 468 S C 1.644 176.186 174.600 -0.097 0.000 0.986 468 S CA 0.899 59.056 58.200 -0.071 0.000 0.929 468 S CB -0.607 62.568 63.200 -0.042 0.000 0.769 468 S HN 0.480 nan 8.310 nan 0.000 0.529 469 L N 0.823 121.961 121.223 -0.141 0.000 2.265 469 L HA -0.026 4.314 4.340 0.001 0.000 0.215 469 L C 3.032 179.828 176.870 -0.124 0.000 1.117 469 L CA 1.003 55.758 54.840 -0.142 0.000 0.782 469 L CB -0.859 41.091 42.059 -0.182 0.000 0.914 469 L HN 0.494 nan 8.230 nan 0.000 0.441 470 A N -0.312 122.439 122.820 -0.115 0.000 1.898 470 A HA -0.223 4.098 4.320 0.001 0.000 0.216 470 A C 2.146 179.679 177.584 -0.084 0.000 1.181 470 A CA 1.853 53.831 52.037 -0.097 0.000 0.620 470 A CB -0.338 18.609 19.000 -0.089 0.000 0.819 470 A HN 0.406 nan 8.150 nan 0.000 0.442 471 D N -0.435 119.921 120.400 -0.073 0.000 2.232 471 D HA -0.039 4.601 4.640 0.001 0.000 0.220 471 D C 1.069 177.315 176.300 -0.090 0.000 0.982 471 D CA 1.500 55.462 54.000 -0.063 0.000 0.892 471 D CB -0.315 40.465 40.800 -0.034 0.000 1.040 471 D HN 0.429 nan 8.370 nan 0.000 0.463 472 T N -0.893 113.609 114.554 -0.087 0.000 2.802 472 T HA 0.212 4.563 4.350 0.001 0.000 0.305 472 T C 1.048 175.649 174.700 -0.164 0.000 1.053 472 T CA -0.466 61.573 62.100 -0.102 0.000 1.058 472 T CB 1.392 70.226 68.868 -0.056 0.000 0.988 472 T HN -0.096 nan 8.240 nan 0.000 0.539 473 R N 0.429 120.795 120.500 -0.224 0.000 2.300 473 R HA 0.493 4.833 4.340 0.001 0.000 0.199 473 R C 0.496 176.680 176.300 -0.193 0.000 0.920 473 R CA 0.300 56.211 56.100 -0.315 0.000 1.046 473 R CB -0.522 29.365 30.300 -0.689 0.000 0.984 473 R HN 0.878 nan 8.270 nan 0.000 0.493 474 A N -0.330 122.439 122.820 -0.084 0.000 2.589 474 A HA 0.769 5.089 4.320 0.001 0.000 0.296 474 A C -1.592 176.027 177.584 0.059 0.000 1.062 474 A CA -0.276 51.755 52.037 -0.011 0.000 0.686 474 A CB 1.587 20.655 19.000 0.113 0.000 1.282 474 A HN 0.092 nan 8.150 nan 0.000 0.404 475 A N 1.013 123.901 122.820 0.113 0.000 2.435 475 A HA 0.829 5.149 4.320 0.001 0.000 0.304 475 A C -1.176 176.518 177.584 0.183 0.000 1.064 475 A CA -0.451 51.652 52.037 0.110 0.000 0.727 475 A CB 1.377 20.401 19.000 0.040 0.000 1.284 475 A HN 2.006 nan 8.150 nan 0.000 0.415 476 L N 2.254 123.565 121.223 0.147 0.000 2.362 476 L HA 0.770 5.111 4.340 0.001 0.000 0.275 476 L C -1.613 175.343 176.870 0.144 0.000 0.998 476 L CA -0.767 54.165 54.840 0.154 0.000 0.820 476 L CB 1.825 43.955 42.059 0.119 0.000 1.270 476 L HN 0.420 nan 8.230 nan 0.000 0.415 477 V N 3.654 123.661 119.914 0.154 0.000 2.304 477 V HA 0.221 4.341 4.120 0.001 0.000 0.269 477 V C -0.253 175.868 176.094 0.044 0.000 1.036 477 V CA -0.444 61.939 62.300 0.140 0.000 0.840 477 V CB 0.946 32.876 31.823 0.178 0.000 1.036 477 V HN 0.703 nan 8.190 nan 0.000 0.466 478 D N 3.961 124.392 120.400 0.052 0.000 2.308 478 D HA 0.165 4.806 4.640 0.001 0.000 0.251 478 D C 0.310 176.597 176.300 -0.022 0.000 1.127 478 D CA 0.448 54.459 54.000 0.019 0.000 0.876 478 D CB 0.538 41.361 40.800 0.038 0.000 1.176 478 D HN 0.618 nan 8.370 nan 0.000 0.446 479 D N 2.021 122.395 120.400 -0.044 0.000 3.133 479 D HA -0.181 4.459 4.640 0.001 0.000 0.239 479 D C -1.070 175.134 176.300 -0.159 0.000 1.136 479 D CA 0.544 54.506 54.000 -0.062 0.000 0.898 479 D CB -0.615 40.174 40.800 -0.019 0.000 0.959 479 D HN 0.447 nan 8.370 nan 0.000 0.415 480 A N 2.069 124.711 122.820 -0.297 0.000 2.409 480 A HA 0.543 4.863 4.320 0.001 0.000 0.267 480 A C 1.124 178.458 177.584 -0.417 0.000 1.127 480 A CA 0.388 52.067 52.037 -0.596 0.000 0.795 480 A CB 0.590 18.818 19.000 -1.286 0.000 1.061 480 A HN 0.409 nan 8.150 nan 0.000 0.502 481 T N -0.035 114.298 114.554 -0.370 0.000 2.849 481 T HA 0.333 4.684 4.350 0.001 0.000 0.276 481 T C 1.127 175.783 174.700 -0.073 0.000 0.971 481 T CA -0.260 61.755 62.100 -0.142 0.000 0.949 481 T CB 0.322 69.162 68.868 -0.046 0.000 1.093 481 T HN 0.602 nan 8.240 nan 0.000 0.545 482 H N 0.273 119.441 119.070 0.163 0.000 2.290 482 H HA -0.091 4.465 4.556 0.001 0.000 0.298 482 H C 2.643 178.108 175.328 0.228 0.000 1.087 482 H CA 2.044 58.270 56.048 0.296 0.000 1.291 482 H CB -0.819 29.116 29.762 0.289 0.000 1.369 482 H HN 0.801 nan 8.280 nan 0.000 0.492 483 A N 0.558 123.539 122.820 0.267 0.000 1.915 483 A HA -0.280 4.040 4.320 0.001 0.000 0.220 483 A C 2.897 180.522 177.584 0.069 0.000 1.198 483 A CA 2.043 54.211 52.037 0.219 0.000 0.647 483 A CB -1.497 17.649 19.000 0.244 0.000 0.825 483 A HN 0.605 nan 8.150 nan 0.000 0.456 484 C N -2.192 116.844 119.300 -0.440 0.000 2.446 484 C HA -0.092 4.368 4.460 0.001 0.000 0.277 484 C C 2.441 177.304 174.990 -0.212 0.000 1.275 484 C CA 0.940 59.369 59.018 -0.981 0.000 1.727 484 C CB -1.676 25.218 27.740 -1.409 0.000 2.010 484 C HN 0.744 nan 8.230 nan 0.000 0.486 485 W N 0.397 121.593 121.300 -0.174 0.000 2.358 485 W HA -0.049 4.611 4.660 0.000 0.000 0.303 485 W C 2.862 179.437 176.519 0.094 0.000 1.208 485 W CA 1.277 58.467 57.345 -0.258 0.000 1.274 485 W CB -0.431 28.523 29.460 -0.844 0.000 1.138 485 W HN 0.232 nan 8.180 nan 0.000 0.515 486 R N -0.484 120.318 120.500 0.503 0.000 2.105 486 R HA -0.257 4.083 4.340 0.001 0.000 0.239 486 R C 2.147 178.673 176.300 0.377 0.000 1.135 486 R CA 1.911 58.307 56.100 0.494 0.000 0.967 486 R CB -0.870 29.676 30.300 0.411 0.000 0.861 486 R HN 0.300 nan 8.270 nan 0.000 0.442 487 Y N 0.008 120.496 120.300 0.314 0.000 2.097 487 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 487 Y C 1.711 177.811 175.900 0.334 0.000 1.152 487 Y CA 2.082 60.383 58.100 0.335 0.000 1.136 487 Y CB -0.420 38.354 38.460 0.523 0.000 0.975 487 Y HN 0.008 nan 8.280 nan 0.000 0.498 488 F N 0.496 120.738 119.950 0.486 0.000 2.087 488 F HA -0.316 4.212 4.527 0.001 0.000 0.299 488 F C 2.354 178.312 175.800 0.264 0.000 1.100 488 F CA 1.976 60.211 58.000 0.393 0.000 1.226 488 F CB -0.702 38.519 39.000 0.370 0.000 0.983 488 F HN 0.155 nan 8.300 nan 0.000 0.479 489 D N -0.536 120.135 120.400 0.451 0.000 2.221 489 D HA -0.168 4.473 4.640 0.001 0.000 0.204 489 D C 2.046 178.379 176.300 0.055 0.000 0.982 489 D CA 1.977 56.154 54.000 0.295 0.000 0.857 489 D CB -0.054 40.957 40.800 0.351 0.000 0.934 489 D HN 0.380 nan 8.370 nan 0.000 0.475 490 T N -3.206 111.299 114.554 -0.081 0.000 3.045 490 T HA 0.007 4.357 4.350 0.001 0.000 0.239 490 T C 1.693 176.251 174.700 -0.238 0.000 1.008 490 T CA 0.168 62.100 62.100 -0.280 0.000 1.143 490 T CB -0.537 68.013 68.868 -0.530 0.000 0.894 490 T HN 0.044 nan 8.240 nan 0.000 0.451 491 Y N 1.880 122.128 120.300 -0.087 0.000 2.190 491 Y HA 0.471 5.021 4.550 0.000 0.000 0.290 491 Y C 2.139 178.042 175.900 0.006 0.000 1.115 491 Y CA -0.216 57.833 58.100 -0.086 0.000 1.107 491 Y CB -0.738 37.580 38.460 -0.237 0.000 1.033 491 Y HN 0.077 nan 8.280 nan 0.000 0.502 492 L N 0.673 122.019 121.223 0.206 0.000 2.737 492 L HA 0.022 4.362 4.340 0.001 0.000 0.246 492 L C 1.902 178.903 176.870 0.218 0.000 1.153 492 L CA 0.320 55.253 54.840 0.156 0.000 0.920 492 L CB -0.532 41.525 42.059 -0.004 0.000 1.090 492 L HN 0.196 nan 8.230 nan 0.000 0.430 493 R N 0.405 121.033 120.500 0.213 0.000 2.094 493 R HA -0.193 4.147 4.340 0.001 0.000 0.239 493 R C 1.935 178.412 176.300 0.295 0.000 1.137 493 R CA 1.815 58.087 56.100 0.287 0.000 0.943 493 R CB -0.359 29.981 30.300 0.067 0.000 0.850 493 R HN 0.385 nan 8.270 nan 0.000 0.433 494 N N 0.381 119.205 118.700 0.206 0.000 2.205 494 N HA -0.144 4.596 4.740 0.001 0.000 0.186 494 N C 1.528 177.153 175.510 0.190 0.000 1.015 494 N CA 1.445 54.621 53.050 0.210 0.000 0.862 494 N CB -0.309 38.269 38.487 0.151 0.000 0.986 494 N HN 0.280 nan 8.380 nan 0.000 0.429 495 A N 0.477 123.389 122.820 0.153 0.000 1.933 495 A HA -0.039 4.281 4.320 0.001 0.000 0.218 495 A C 1.741 179.411 177.584 0.142 0.000 1.175 495 A CA 0.859 52.964 52.037 0.114 0.000 0.628 495 A CB -0.541 18.512 19.000 0.087 0.000 0.814 495 A HN 0.297 nan 8.150 nan 0.000 0.444 496 L N -0.727 120.622 121.223 0.210 0.000 2.682 496 L HA 0.127 4.467 4.340 0.001 0.000 0.240 496 L C 0.212 177.183 176.870 0.168 0.000 1.178 496 L CA 0.122 55.089 54.840 0.211 0.000 0.970 496 L CB -0.150 42.077 42.059 0.280 0.000 1.179 496 L HN 0.231 nan 8.230 nan 0.000 0.435 497 D N -0.664 119.830 120.400 0.156 0.000 2.490 497 D HA 0.138 4.778 4.640 0.001 0.000 0.246 497 D C 1.530 177.824 176.300 -0.011 0.000 1.196 497 D CA 0.923 55.008 54.000 0.143 0.000 0.812 497 D CB 1.537 42.527 40.800 0.317 0.000 1.191 497 D HN 0.217 nan 8.370 nan 0.000 0.531 498 G N 0.991 109.773 108.800 -0.029 0.000 2.253 498 G HA2 -0.305 3.656 3.960 0.001 0.000 0.251 498 G HA3 -0.305 3.656 3.960 0.001 0.000 0.251 498 G C 0.096 174.886 174.900 -0.183 0.000 0.998 498 G CA -0.087 44.925 45.100 -0.147 0.000 0.621 498 G HN 0.327 nan 8.290 nan 0.000 0.524 499 Y N 2.194 122.508 120.300 0.022 0.000 2.436 499 Y HA 0.432 4.982 4.550 0.001 0.000 0.336 499 Y C -1.493 174.410 175.900 0.005 0.000 1.049 499 Y CA -1.616 56.493 58.100 0.016 0.000 1.294 499 Y CB 0.577 39.055 38.460 0.030 0.000 1.179 499 Y HN 0.037 nan 8.280 nan 0.000 0.520 500 P HA -0.041 nan 4.420 nan 0.000 0.267 500 P C -0.756 176.573 177.300 0.047 0.000 1.201 500 P CA 0.091 63.222 63.100 0.052 0.000 0.775 500 P CB 0.817 32.535 31.700 0.030 0.000 0.854 501 V N 1.473 121.389 119.914 0.002 0.000 3.102 501 V HA 0.534 4.654 4.120 0.001 0.000 0.312 501 V C -0.776 175.279 176.094 -0.065 0.000 1.135 501 V CA -0.693 61.594 62.300 -0.022 0.000 1.022 501 V CB 2.448 34.258 31.823 -0.021 0.000 1.056 501 V HN 0.633 nan 8.190 nan 0.000 0.436 502 S N 5.757 121.405 115.700 -0.087 0.000 2.430 502 S HA 0.627 5.097 4.470 0.001 0.000 0.289 502 S C -0.648 173.841 174.600 -0.184 0.000 1.143 502 S CA -0.637 57.495 58.200 -0.114 0.000 1.067 502 S CB 0.551 63.696 63.200 -0.092 0.000 0.964 502 S HN 0.519 nan 8.310 nan 0.000 0.485 503 I N 3.064 123.526 120.570 -0.180 0.000 2.359 503 I HA 0.459 4.629 4.170 0.001 0.000 0.294 503 I C 0.380 176.360 176.117 -0.227 0.000 0.987 503 I CA -0.415 60.750 61.300 -0.225 0.000 1.225 503 I CB 1.260 39.148 38.000 -0.187 0.000 1.366 503 I HN 0.693 nan 8.210 nan 0.000 0.466 504 D N 5.410 125.634 120.400 -0.294 0.000 2.442 504 D HA 0.618 5.258 4.640 0.001 0.000 0.254 504 D C -0.246 175.780 176.300 -0.457 0.000 1.069 504 D CA -0.493 53.281 54.000 -0.377 0.000 1.017 504 D CB 2.187 42.706 40.800 -0.468 0.000 1.172 504 D HN 0.380 nan 8.370 nan 0.000 0.561 505 R N -0.544 119.609 120.500 -0.579 0.000 2.774 505 R HA 0.189 4.529 4.340 0.001 0.000 0.272 505 R C 0.943 177.022 176.300 -0.368 0.000 1.000 505 R CA -0.645 55.221 56.100 -0.390 0.000 0.906 505 R CB 1.857 32.085 30.300 -0.121 0.000 1.227 505 R HN 0.231 nan 8.270 nan 0.000 0.468 506 K N -0.200 120.281 120.400 0.135 0.000 2.002 506 K HA -0.043 4.278 4.320 0.001 0.000 0.209 506 K C 0.603 177.272 176.600 0.115 0.000 1.048 506 K CA 1.073 57.577 56.287 0.361 0.000 0.930 506 K CB -0.056 32.600 32.500 0.261 0.000 0.714 506 K HN 0.380 nan 8.250 nan 0.000 0.438 507 H N 2.227 121.347 119.070 0.083 0.000 3.198 507 H HA 0.134 4.690 4.556 0.001 0.000 0.255 507 H C -0.596 174.734 175.328 0.004 0.000 1.729 507 H CA -0.286 55.788 56.048 0.043 0.000 1.495 507 H CB -0.230 29.553 29.762 0.036 0.000 1.807 507 H HN 0.069 nan 8.280 nan 0.000 0.554 508 K N 1.786 122.259 120.400 0.121 0.000 2.366 508 K HA 0.005 4.325 4.320 0.001 0.000 0.272 508 K C 0.423 177.031 176.600 0.014 0.000 1.151 508 K CA 0.355 56.656 56.287 0.023 0.000 1.173 508 K CB -0.082 32.438 32.500 0.034 0.000 0.853 508 K HN 0.546 nan 8.250 nan 0.000 0.473 509 A N 4.658 127.463 122.820 -0.026 0.000 2.026 509 A HA 0.482 4.802 4.320 0.001 0.000 0.198 509 A C 0.665 178.217 177.584 -0.053 0.000 1.390 509 A CA 0.430 52.448 52.037 -0.031 0.000 0.915 509 A CB -0.155 18.828 19.000 -0.029 0.000 0.974 509 A HN 1.434 nan 8.150 nan 0.000 0.477 510 A N -0.443 122.327 122.820 -0.084 0.000 2.815 510 A HA 0.038 4.358 4.320 0.001 0.000 0.292 510 A C 0.644 178.180 177.584 -0.081 0.000 1.457 510 A CA 0.538 52.518 52.037 -0.095 0.000 0.735 510 A CB -2.762 16.193 19.000 -0.075 0.000 1.056 510 A HN 2.013 nan 8.150 nan 0.000 0.474 511 V N -2.241 117.621 119.914 -0.086 0.000 3.385 511 V HA 0.698 4.818 4.120 0.001 0.000 0.301 511 V C 0.375 176.423 176.094 -0.077 0.000 1.082 511 V CA -0.205 62.050 62.300 -0.074 0.000 1.085 511 V CB 1.245 33.025 31.823 -0.071 0.000 1.152 511 V HN 0.720 nan 8.190 nan 0.000 0.465 512 Q N 1.389 121.151 119.800 -0.063 0.000 2.310 512 Q HA 0.682 5.022 4.340 0.001 0.000 0.270 512 Q C -1.318 174.649 176.000 -0.054 0.000 1.025 512 Q CA -0.382 55.386 55.803 -0.058 0.000 0.772 512 Q CB 2.227 30.941 28.738 -0.040 0.000 1.253 512 Q HN 0.805 nan 8.270 nan 0.000 0.450 513 I N 1.602 122.135 120.570 -0.062 0.000 2.865 513 I HA 0.328 4.498 4.170 0.001 0.000 0.302 513 I C -0.452 175.630 176.117 -0.057 0.000 1.140 513 I CA -1.158 60.104 61.300 -0.063 0.000 1.021 513 I CB 2.297 40.249 38.000 -0.080 0.000 1.233 513 I HN 0.371 nan 8.210 nan 0.000 0.427 514 K N 3.775 124.140 120.400 -0.058 0.000 2.451 514 K HA 0.378 4.698 4.320 0.001 0.000 0.280 514 K C -0.294 176.261 176.600 -0.076 0.000 1.020 514 K CA 0.052 56.304 56.287 -0.059 0.000 1.008 514 K CB 0.895 33.352 32.500 -0.072 0.000 0.917 514 K HN 0.644 nan 8.250 nan 0.000 0.478 515 A N 6.519 129.301 122.820 -0.062 0.000 2.409 515 A HA 0.347 4.667 4.320 0.001 0.000 0.262 515 A C -2.075 175.452 177.584 -0.096 0.000 1.113 515 A CA -1.336 50.657 52.037 -0.072 0.000 0.790 515 A CB -0.392 18.583 19.000 -0.040 0.000 1.046 515 A HN 0.793 nan 8.150 nan 0.000 0.496 516 P HA 0.250 nan 4.420 nan 0.000 0.272 516 P C -2.789 174.401 177.300 -0.182 0.000 1.230 516 P CA -1.421 61.580 63.100 -0.165 0.000 0.788 516 P CB -0.438 31.174 31.700 -0.146 0.000 0.949 517 P HA 0.151 nan 4.420 nan 0.000 0.267 517 P C -0.428 176.839 177.300 -0.054 0.000 1.205 517 P CA 0.570 63.314 63.100 -0.593 0.000 0.765 517 P CB 0.262 30.943 31.700 -1.698 0.000 0.828 518 L N 3.456 124.897 121.223 0.365 0.000 2.334 518 L HA 0.522 4.863 4.340 0.001 0.000 0.275 518 L C 0.111 177.410 176.870 0.715 0.000 1.036 518 L CA -0.837 54.306 54.840 0.505 0.000 0.807 518 L CB 0.965 43.265 42.059 0.402 0.000 1.231 518 L HN 0.173 nan 8.230 nan 0.000 0.438 519 L N 2.700 124.209 121.223 0.476 0.000 2.365 519 L HA 0.712 5.052 4.340 0.001 0.000 0.273 519 L C -0.898 176.114 176.870 0.236 0.000 1.000 519 L CA -0.786 54.251 54.840 0.328 0.000 0.819 519 L CB 2.378 44.581 42.059 0.239 0.000 1.284 519 L HN 0.296 nan 8.230 nan 0.000 0.418 520 V N 0.479 120.515 119.914 0.204 0.000 2.789 520 V HA 0.598 4.718 4.120 0.001 0.000 0.311 520 V C -0.100 176.075 176.094 0.134 0.000 1.073 520 V CA -0.639 61.703 62.300 0.070 0.000 0.921 520 V CB 2.298 34.049 31.823 -0.120 0.000 1.009 520 V HN 0.868 nan 8.190 nan 0.000 0.426 521 T N -0.191 114.393 114.554 0.049 0.000 2.912 521 T HA 0.865 5.216 4.350 0.001 0.000 0.288 521 T C -0.479 174.240 174.700 0.032 0.000 1.030 521 T CA -0.744 61.398 62.100 0.071 0.000 1.020 521 T CB 1.856 70.739 68.868 0.025 0.000 1.056 521 T HN 0.950 nan 8.240 nan 0.000 0.480 522 S N 0.308 116.060 115.700 0.087 0.000 2.580 522 S HA 0.317 4.787 4.470 0.001 0.000 0.281 522 S C -0.362 174.299 174.600 0.101 0.000 1.129 522 S CA -0.830 57.437 58.200 0.111 0.000 0.862 522 S CB 0.895 64.290 63.200 0.326 0.000 1.090 522 S HN 0.844 nan 8.310 nan 0.000 0.451 523 N N 1.571 120.317 118.700 0.077 0.000 2.398 523 N HA 0.264 5.004 4.740 0.001 0.000 0.188 523 N C -0.312 175.221 175.510 0.039 0.000 1.122 523 N CA 0.356 53.441 53.050 0.059 0.000 0.866 523 N CB 0.165 38.684 38.487 0.054 0.000 0.970 523 N HN 0.433 nan 8.380 nan 0.000 0.462 524 I N 0.626 121.221 120.570 0.041 0.000 2.336 524 I HA 0.069 4.240 4.170 0.001 0.000 0.292 524 I C -0.421 175.592 176.117 -0.174 0.000 0.991 524 I CA -0.690 60.564 61.300 -0.077 0.000 1.227 524 I CB 1.198 39.068 38.000 -0.216 0.000 1.366 524 I HN -0.079 nan 8.210 nan 0.000 0.466 525 D N 5.758 126.059 120.400 -0.165 0.000 2.339 525 D HA 0.133 4.773 4.640 0.001 0.000 0.241 525 D C 1.018 177.127 176.300 -0.318 0.000 1.183 525 D CA -0.342 53.527 54.000 -0.218 0.000 0.859 525 D CB 1.396 42.120 40.800 -0.128 0.000 1.067 525 D HN 0.338 nan 8.370 nan 0.000 0.484 526 V N 2.488 122.078 119.914 -0.540 0.000 2.453 526 V HA -0.192 3.929 4.120 0.001 0.000 0.247 526 V C 1.825 177.696 176.094 -0.372 0.000 1.048 526 V CA 1.015 62.985 62.300 -0.550 0.000 1.049 526 V CB -0.730 30.558 31.823 -0.891 0.000 0.672 526 V HN 0.495 nan 8.190 nan 0.000 0.457 527 Q N 1.418 120.927 119.800 -0.485 0.000 2.291 527 Q HA 0.055 4.395 4.340 0.001 0.000 0.205 527 Q C 2.252 177.950 176.000 -0.504 0.000 0.970 527 Q CA 1.711 57.070 55.803 -0.741 0.000 0.876 527 Q CB -0.430 28.034 28.738 -0.457 0.000 0.935 527 Q HN 0.757 nan 8.270 nan 0.000 0.455 528 A N 0.865 123.538 122.820 -0.245 0.000 2.218 528 A HA -0.002 4.319 4.320 0.001 0.000 0.209 528 A C 0.515 178.097 177.584 -0.003 0.000 1.168 528 A CA 0.216 52.193 52.037 -0.100 0.000 0.804 528 A CB 0.306 19.263 19.000 -0.072 0.000 0.834 528 A HN 0.118 nan 8.150 nan 0.000 0.482 529 E N 0.266 120.502 120.200 0.060 0.000 2.199 529 E HA 0.180 4.530 4.350 0.001 0.000 0.265 529 E C -0.715 175.990 176.600 0.176 0.000 0.882 529 E CA -0.532 55.938 56.400 0.117 0.000 0.759 529 E CB 1.344 31.142 29.700 0.163 0.000 1.148 529 E HN 0.280 nan 8.360 nan 0.000 0.412 530 D N 2.235 122.664 120.400 0.048 0.000 2.183 530 D HA -0.138 4.502 4.640 0.001 0.000 0.203 530 D C 1.543 177.782 176.300 -0.103 0.000 0.969 530 D CA 0.848 54.842 54.000 -0.010 0.000 0.842 530 D CB 0.096 40.879 40.800 -0.029 0.000 0.957 530 D HN 0.465 nan 8.370 nan 0.000 0.484 531 R N 0.227 120.587 120.500 -0.234 0.000 2.341 531 R HA -0.093 4.248 4.340 0.001 0.000 0.213 531 R C 0.609 176.666 176.300 -0.406 0.000 1.082 531 R CA 0.842 56.717 56.100 -0.374 0.000 1.017 531 R CB -0.634 29.357 30.300 -0.515 0.000 0.860 531 R HN 0.311 nan 8.270 nan 0.000 0.473 532 Y N -0.133 120.208 120.300 0.069 0.000 2.713 532 Y HA 0.194 4.745 4.550 0.001 0.000 0.269 532 Y C 1.146 177.074 175.900 0.047 0.000 1.106 532 Y CA -0.890 57.264 58.100 0.091 0.000 1.174 532 Y CB 0.682 39.167 38.460 0.042 0.000 1.186 532 Y HN -0.058 nan 8.280 nan 0.000 0.555 533 L N 0.060 121.250 121.223 -0.055 0.000 2.042 533 L HA -0.268 4.073 4.340 0.001 0.000 0.210 533 L C 2.229 178.961 176.870 -0.230 0.000 1.076 533 L CA 2.058 56.605 54.840 -0.489 0.000 0.749 533 L CB -0.695 41.184 42.059 -0.299 0.000 0.893 533 L HN 0.458 nan 8.230 nan 0.000 0.432 534 Y N -0.287 119.975 120.300 -0.063 0.000 2.193 534 Y HA -0.261 4.289 4.550 0.001 0.000 0.285 534 Y C 2.158 178.114 175.900 0.093 0.000 1.166 534 Y CA 2.077 60.193 58.100 0.026 0.000 1.181 534 Y CB -0.235 38.270 38.460 0.075 0.000 0.976 534 Y HN 0.237 nan 8.280 nan 0.000 0.520 535 L N -1.349 120.021 121.223 0.244 0.000 2.313 535 L HA -0.165 4.176 4.340 0.001 0.000 0.214 535 L C 2.258 179.221 176.870 0.156 0.000 1.119 535 L CA 0.751 55.719 54.840 0.213 0.000 0.809 535 L CB -0.796 41.410 42.059 0.246 0.000 0.933 535 L HN 0.343 nan 8.230 nan 0.000 0.449 536 H N 0.347 119.402 119.070 -0.024 0.000 2.289 536 H HA -0.204 4.352 4.556 0.001 0.000 0.294 536 H C 2.446 177.734 175.328 -0.067 0.000 1.095 536 H CA 1.769 57.783 56.048 -0.056 0.000 1.256 536 H CB 0.021 29.758 29.762 -0.042 0.000 1.359 536 H HN 0.455 nan 8.280 nan 0.000 0.487 537 S N 0.425 116.160 115.700 0.059 0.000 2.561 537 S HA 0.023 4.493 4.470 0.001 0.000 0.225 537 S C 1.709 176.299 174.600 -0.017 0.000 0.977 537 S CA 0.366 58.561 58.200 -0.008 0.000 0.926 537 S CB 0.173 63.346 63.200 -0.046 0.000 0.769 537 S HN 0.314 nan 8.310 nan 0.000 0.533 538 R N -0.004 120.494 120.500 -0.004 0.000 2.404 538 R HA 0.392 4.733 4.340 0.001 0.000 0.237 538 R C -0.877 175.485 176.300 0.104 0.000 0.907 538 R CA 0.047 56.169 56.100 0.038 0.000 1.063 538 R CB 1.153 31.465 30.300 0.019 0.000 1.134 538 R HN 0.243 nan 8.270 nan 0.000 0.529 539 V N 2.072 122.031 119.914 0.076 0.000 2.407 539 V HA 0.224 4.345 4.120 0.001 0.000 0.291 539 V C -0.456 175.638 176.094 -0.000 0.000 1.018 539 V CA -0.831 61.519 62.300 0.082 0.000 0.842 539 V CB 1.711 33.579 31.823 0.074 0.000 0.996 539 V HN 0.132 nan 8.190 nan 0.000 0.426 540 Q N 2.759 122.567 119.800 0.014 0.000 2.314 540 Q HA 0.379 4.720 4.340 0.001 0.000 0.257 540 Q C -0.277 175.606 176.000 -0.195 0.000 0.975 540 Q CA -0.185 55.560 55.803 -0.096 0.000 0.933 540 Q CB 1.460 30.175 28.738 -0.039 0.000 1.195 540 Q HN 0.685 nan 8.270 nan 0.000 0.426 541 T N 3.114 117.476 114.554 -0.319 0.000 2.837 541 T HA 0.447 4.798 4.350 0.001 0.000 0.285 541 T C -0.650 173.731 174.700 -0.532 0.000 0.984 541 T CA -0.237 61.672 62.100 -0.318 0.000 1.049 541 T CB 0.290 69.013 68.868 -0.241 0.000 0.947 541 T HN 0.259 nan 8.240 nan 0.000 0.472 542 F N 2.340 122.092 119.950 -0.329 0.000 2.434 542 F HA 0.424 4.951 4.527 0.000 0.000 0.355 542 F C 0.782 176.541 175.800 -0.069 0.000 1.115 542 F CA -1.041 56.842 58.000 -0.194 0.000 1.010 542 F CB 1.074 39.852 39.000 -0.369 0.000 1.234 542 F HN 0.226 nan 8.300 nan 0.000 0.439 543 R N 3.065 123.683 120.500 0.196 0.000 2.242 543 R HA 0.292 4.632 4.340 0.001 0.000 0.334 543 R C -1.254 175.309 176.300 0.437 0.000 1.071 543 R CA -0.210 56.011 56.100 0.201 0.000 0.922 543 R CB 0.258 30.605 30.300 0.080 0.000 1.023 543 R HN 0.291 nan 8.270 nan 0.000 0.458 544 F N 3.088 123.089 119.950 0.085 0.000 2.350 544 F HA 0.209 4.736 4.527 0.001 0.000 0.365 544 F C 1.076 176.866 175.800 -0.016 0.000 1.122 544 F CA -0.939 57.077 58.000 0.026 0.000 1.139 544 F CB 1.167 40.219 39.000 0.086 0.000 1.220 544 F HN 0.498 nan 8.300 nan 0.000 0.499 545 E N 0.902 121.135 120.200 0.054 0.000 2.431 545 E HA 0.029 4.380 4.350 0.001 0.000 0.200 545 E C 0.144 176.696 176.600 -0.080 0.000 0.995 545 E CA 0.174 56.570 56.400 -0.007 0.000 0.915 545 E CB 0.320 30.000 29.700 -0.033 0.000 0.930 545 E HN 0.446 nan 8.360 nan 0.000 0.496 546 Q N 2.669 122.343 119.800 -0.211 0.000 2.288 546 Q HA 0.271 4.611 4.340 0.001 0.000 0.258 546 Q C -2.168 173.774 176.000 -0.096 0.000 0.957 546 Q CA -2.094 53.530 55.803 -0.299 0.000 0.919 546 Q CB 0.896 29.149 28.738 -0.809 0.000 1.185 546 Q HN 0.067 nan 8.270 nan 0.000 0.408 547 P HA 0.234 nan 4.420 nan 0.000 0.279 547 P C -0.621 176.779 177.300 0.166 0.000 1.252 547 P CA -0.513 62.641 63.100 0.090 0.000 0.811 547 P CB 0.908 32.643 31.700 0.059 0.000 1.035 548 C N -0.203 119.189 119.300 0.154 0.000 3.094 548 C HA 0.297 4.757 4.460 0.001 0.000 0.262 548 C C 1.389 176.429 174.990 0.084 0.000 1.459 548 C CA -0.352 58.741 59.018 0.126 0.000 1.570 548 C CB -1.633 26.197 27.740 0.149 0.000 2.056 548 C HN 0.595 nan 8.230 nan 0.000 0.499 549 T N -3.094 111.502 114.554 0.069 0.000 3.278 549 T HA 0.267 4.618 4.350 0.001 0.000 0.251 549 T C -0.252 174.470 174.700 0.038 0.000 1.039 549 T CA 0.188 62.319 62.100 0.051 0.000 0.935 549 T CB -0.251 68.644 68.868 0.045 0.000 1.034 549 T HN 0.649 nan 8.240 nan 0.000 0.575 555 Q N 2.473 122.260 119.800 -0.022 0.000 2.290 555 Q HA 0.457 4.797 4.340 0.001 0.000 0.259 555 Q C -2.201 173.784 176.000 -0.025 0.000 0.941 555 Q CA -1.761 54.024 55.803 -0.031 0.000 0.912 555 Q CB 1.247 29.953 28.738 -0.053 0.000 1.244 555 Q HN 0.243 nan 8.270 nan 0.000 0.441 556 P HA 0.187 nan 4.420 nan 0.000 0.286 556 P C -0.502 176.805 177.300 0.013 0.000 1.293 556 P CA -0.667 62.445 63.100 0.021 0.000 0.770 556 P CB 0.388 32.109 31.700 0.035 0.000 1.206 557 F N 1.067 120.961 119.950 -0.093 0.000 2.563 557 F HA 0.184 4.712 4.527 0.000 0.000 0.363 557 F C 0.488 176.179 175.800 -0.182 0.000 1.123 557 F CA 0.767 58.684 58.000 -0.138 0.000 1.307 557 F CB 0.172 39.089 39.000 -0.138 0.000 1.115 557 F HN 0.108 nan 8.300 nan 0.000 0.592 558 N N 5.707 124.033 118.700 -0.623 0.000 2.519 558 N HA 0.279 5.019 4.740 0.001 0.000 0.291 558 N C -1.342 173.890 175.510 -0.462 0.000 1.107 558 N CA -0.484 52.330 53.050 -0.392 0.000 0.904 558 N CB 1.324 39.639 38.487 -0.285 0.000 1.500 558 N HN 0.313 nan 8.380 nan 0.000 0.510 559 I N 1.785 122.194 120.570 -0.270 0.000 2.472 559 I HA 0.319 4.489 4.170 0.001 0.000 0.290 559 I C 1.279 177.327 176.117 -0.115 0.000 1.016 559 I CA -0.286 60.876 61.300 -0.230 0.000 1.348 559 I CB 0.927 38.799 38.000 -0.214 0.000 1.417 559 I HN 0.504 nan 8.210 nan 0.000 0.521 560 T N -0.025 114.470 114.554 -0.098 0.000 2.926 560 T HA 0.336 4.686 4.350 0.001 0.000 0.289 560 T C 0.641 175.445 174.700 0.172 0.000 1.054 560 T CA -0.633 61.471 62.100 0.007 0.000 1.015 560 T CB 2.125 70.968 68.868 -0.042 0.000 1.167 560 T HN 0.426 nan 8.240 nan 0.000 0.526 561 D N 0.921 121.454 120.400 0.221 0.000 2.126 561 D HA -0.110 4.531 4.640 0.001 0.000 0.190 561 D C 2.350 178.853 176.300 0.338 0.000 1.001 561 D CA 2.168 56.415 54.000 0.410 0.000 0.841 561 D CB -0.806 40.202 40.800 0.347 0.000 0.949 561 D HN 0.770 nan 8.370 nan 0.000 0.446 562 A N 0.912 123.848 122.820 0.194 0.000 1.940 562 A HA -0.210 4.111 4.320 0.001 0.000 0.219 562 A C 1.789 179.442 177.584 0.115 0.000 1.176 562 A CA 1.888 54.016 52.037 0.151 0.000 0.631 562 A CB -0.429 18.624 19.000 0.087 0.000 0.814 562 A HN 0.079 nan 8.150 nan 0.000 0.446 563 D N -1.075 119.345 120.400 0.034 0.000 2.097 563 D HA -0.172 4.469 4.640 0.001 0.000 0.195 563 D C 1.692 177.960 176.300 -0.053 0.000 0.989 563 D CA 1.156 55.114 54.000 -0.069 0.000 0.827 563 D CB -0.447 40.202 40.800 -0.251 0.000 0.966 563 D HN 0.766 nan 8.370 nan 0.000 0.456 564 W N 1.658 122.949 121.300 -0.014 0.000 2.388 564 W HA -0.034 4.626 4.660 0.001 0.000 0.294 564 W C 2.495 178.951 176.519 -0.105 0.000 1.212 564 W CA 0.455 57.715 57.345 -0.142 0.000 1.271 564 W CB -0.111 29.038 29.460 -0.519 0.000 1.126 564 W HN -0.065 nan 8.180 nan 0.000 0.535 565 K N 0.900 121.361 120.400 0.101 0.000 2.020 565 K HA -0.271 4.049 4.320 0.001 0.000 0.212 565 K C 2.297 179.082 176.600 0.307 0.000 1.050 565 K CA 2.407 58.847 56.287 0.256 0.000 0.929 565 K CB -0.581 32.107 32.500 0.314 0.000 0.714 565 K HN 0.159 nan 8.250 nan 0.000 0.443 566 S N 0.215 116.073 115.700 0.264 0.000 2.368 566 S HA -0.193 4.277 4.470 0.001 0.000 0.224 566 S C 1.974 176.743 174.600 0.281 0.000 1.029 566 S CA 1.026 59.383 58.200 0.262 0.000 0.988 566 S CB -0.858 62.508 63.200 0.276 0.000 0.838 566 S HN 0.471 nan 8.310 nan 0.000 0.462 567 F N 1.675 121.733 119.950 0.179 0.000 2.087 567 F HA -0.137 4.390 4.527 0.001 0.000 0.299 567 F C 1.758 177.563 175.800 0.009 0.000 1.100 567 F CA 1.827 59.875 58.000 0.081 0.000 1.226 567 F CB -0.532 38.474 39.000 0.010 0.000 0.983 567 F HN 0.215 nan 8.300 nan 0.000 0.479 568 F N -0.459 119.704 119.950 0.354 0.000 2.259 568 F HA -0.107 4.420 4.527 0.001 0.000 0.298 568 F C 2.234 178.224 175.800 0.318 0.000 1.088 568 F CA 1.224 59.434 58.000 0.349 0.000 1.358 568 F CB -0.806 38.495 39.000 0.502 0.000 1.040 568 F HN -0.197 nan 8.300 nan 0.000 0.505 569 V N -0.221 119.905 119.914 0.353 0.000 2.379 569 V HA -0.246 3.875 4.120 0.001 0.000 0.245 569 V C 2.430 178.565 176.094 0.068 0.000 1.044 569 V CA 1.864 64.265 62.300 0.169 0.000 1.036 569 V CB -0.548 31.327 31.823 0.086 0.000 0.664 569 V HN 0.155 nan 8.190 nan 0.000 0.453 570 R N 0.235 120.702 120.500 -0.055 0.000 2.062 570 R HA -0.019 4.321 4.340 0.001 0.000 0.231 570 R C 1.810 177.952 176.300 -0.262 0.000 1.136 570 R CA 1.703 57.659 56.100 -0.240 0.000 0.948 570 R CB -0.304 29.657 30.300 -0.565 0.000 0.845 570 R HN 0.455 nan 8.270 nan 0.000 0.430 571 L N 0.364 121.379 121.223 -0.346 0.000 2.653 571 L HA 0.058 4.398 4.340 0.001 0.000 0.231 571 L C 1.469 178.270 176.870 -0.116 0.000 1.153 571 L CA -0.411 54.208 54.840 -0.369 0.000 0.933 571 L CB -0.167 41.447 42.059 -0.742 0.000 1.175 571 L HN 0.398 nan 8.230 nan 0.000 0.473 572 W N 1.581 122.808 121.300 -0.122 0.000 2.304 572 W HA -0.259 4.402 4.660 0.000 0.000 0.315 572 W C 1.811 178.321 176.519 -0.015 0.000 1.233 572 W CA 2.211 59.559 57.345 0.005 0.000 1.261 572 W CB -0.237 29.247 29.460 0.040 0.000 1.150 572 W HN 0.315 nan 8.180 nan 0.000 0.494 573 G N 0.528 109.419 108.800 0.152 0.000 2.552 573 G HA2 -0.297 3.663 3.960 0.001 0.000 0.216 573 G HA3 -0.297 3.663 3.960 0.001 0.000 0.216 573 G C 1.598 176.468 174.900 -0.050 0.000 1.240 573 G CA 1.075 46.203 45.100 0.046 0.000 0.796 573 G HN 0.097 nan 8.290 nan 0.000 0.568 574 R N -0.064 120.389 120.500 -0.078 0.000 2.276 574 R HA -0.011 4.330 4.340 0.001 0.000 0.243 574 R C 2.172 178.407 176.300 -0.108 0.000 1.161 574 R CA 0.666 56.706 56.100 -0.099 0.000 1.007 574 R CB -0.446 29.775 30.300 -0.132 0.000 0.867 574 R HN 0.393 nan 8.270 nan 0.000 0.472 575 L N 0.170 121.312 121.223 -0.134 0.000 2.628 575 L HA 0.042 4.382 4.340 0.001 0.000 0.229 575 L C 0.272 177.060 176.870 -0.138 0.000 1.137 575 L CA -0.022 54.741 54.840 -0.128 0.000 0.909 575 L CB 0.001 41.984 42.059 -0.128 0.000 1.137 575 L HN 0.101 nan 8.230 nan 0.000 0.470 576 D N 0.773 121.091 120.400 -0.136 0.000 2.708 576 D HA -0.221 4.419 4.640 0.001 0.000 0.236 576 D C 0.715 176.903 176.300 -0.186 0.000 1.146 576 D CA 0.661 54.588 54.000 -0.121 0.000 0.662 576 D CB -0.651 40.106 40.800 -0.072 0.000 1.059 576 D HN 0.334 nan 8.370 nan 0.000 0.428 577 L N 0.252 121.257 121.223 -0.362 0.000 2.607 577 L HA 0.138 4.478 4.340 0.001 0.000 0.228 577 L C 1.251 177.911 176.870 -0.350 0.000 1.123 577 L CA -0.352 54.154 54.840 -0.556 0.000 0.890 577 L CB 0.079 41.370 42.059 -1.279 0.000 1.103 577 L HN 0.095 nan 8.230 nan 0.000 0.468 578 I N -0.043 120.444 120.570 -0.138 0.000 2.892 578 I HA -0.003 4.167 4.170 0.001 0.000 0.287 578 I C 0.192 176.356 176.117 0.079 0.000 1.205 578 I CA 0.889 62.236 61.300 0.078 0.000 1.409 578 I CB 0.193 38.236 38.000 0.072 0.000 1.367 578 I HN 0.069 nan 8.210 nan 0.000 0.597 579 D N 0.000 120.477 120.400 0.129 0.000 6.856 579 D HA 0.000 4.640 4.640 0.001 0.000 0.175 579 D CA 0.000 54.057 54.000 0.096 0.000 0.868 579 D CB 0.000 40.876 40.800 0.127 0.000 0.688 579 D HN 0.000 nan 8.370 nan 0.000 0.683