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_I 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 XXXXXPFNIT 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 0.000 174.720 174.700 0.034 0.000 1.109 301 T CA 0.000 62.135 62.100 0.059 0.000 1.349 301 T CB 0.000 68.961 68.868 0.155 0.000 0.612 302 L N 5.256 126.483 121.223 0.007 0.000 2.289 302 L HA 0.592 4.932 4.340 -0.000 0.000 0.285 302 L C 0.665 177.540 176.870 0.009 0.000 1.049 302 L CA -0.596 54.246 54.840 0.004 0.000 0.804 302 L CB 0.887 42.939 42.059 -0.011 0.000 1.195 302 L HN 0.681 nan 8.230 nan 0.000 0.428 303 N N 3.159 121.871 118.700 0.020 0.000 2.723 303 N HA 0.258 4.998 4.740 -0.000 0.000 0.290 303 N C -0.559 174.952 175.510 0.002 0.000 1.882 303 N CA -0.321 52.746 53.050 0.029 0.000 0.851 303 N CB 1.725 40.251 38.487 0.064 0.000 1.234 303 N HN 0.673 nan 8.380 nan 0.000 0.491 304 E N 0.245 120.438 120.200 -0.012 0.000 1.958 304 E HA 0.441 4.791 4.350 -0.000 0.000 0.166 304 E C -1.127 175.456 176.600 -0.029 0.000 1.340 304 E CA -0.360 56.024 56.400 -0.027 0.000 0.910 304 E CB 1.508 31.197 29.700 -0.019 0.000 2.030 304 E HN 0.140 nan 8.360 nan 0.000 0.534 311 F N 2.146 122.116 119.950 0.033 0.000 2.456 311 F HA 0.357 4.884 4.527 -0.000 0.000 0.358 311 F C -0.383 175.458 175.800 0.069 0.000 1.095 311 F CA 0.221 58.249 58.000 0.047 0.000 1.216 311 F CB 0.926 39.931 39.000 0.010 0.000 1.125 311 F HN 0.720 nan 8.300 nan 0.000 0.549 312 D N 5.494 125.477 120.400 -0.695 0.000 2.381 312 D HA 0.133 4.773 4.640 -0.000 0.000 0.235 312 D C 0.558 176.298 176.300 -0.934 0.000 1.068 312 D CA -0.463 53.186 54.000 -0.584 0.000 0.832 312 D CB 0.609 41.263 40.800 -0.244 0.000 1.101 312 D HN 0.446 nan 8.370 nan 0.000 0.515 313 F N 3.715 123.218 119.950 -0.745 0.000 2.069 313 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 313 F C 2.153 177.846 175.800 -0.177 0.000 1.113 313 F CA 2.273 60.051 58.000 -0.370 0.000 1.214 313 F CB -0.546 38.499 39.000 0.075 0.000 0.978 313 F HN 0.531 nan 8.300 nan 0.000 0.474 314 G N -0.902 107.855 108.800 -0.071 0.000 2.503 314 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.221 314 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.221 314 G C 1.611 176.429 174.900 -0.138 0.000 1.131 314 G CA 1.660 46.709 45.100 -0.085 0.000 0.756 314 G HN 0.436 nan 8.290 nan 0.000 0.572 315 T N 0.598 115.063 114.554 -0.148 0.000 2.821 315 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 315 T C 2.253 176.938 174.700 -0.025 0.000 1.046 315 T CA 1.387 63.449 62.100 -0.063 0.000 1.139 315 T CB -0.171 68.662 68.868 -0.058 0.000 0.871 315 T HN 0.353 nan 8.240 nan 0.000 0.454 316 M N 1.276 120.764 119.600 -0.187 0.000 2.117 316 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 316 M C 2.064 178.274 176.300 -0.150 0.000 1.065 316 M CA 1.518 56.633 55.300 -0.309 0.000 1.114 316 M CB -0.301 31.982 32.600 -0.529 0.000 1.361 316 M HN 0.083 nan 8.290 nan 0.000 0.408 317 V N 0.599 120.337 119.914 -0.293 0.000 2.295 317 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 317 V C 2.379 178.521 176.094 0.081 0.000 1.049 317 V CA 2.207 64.416 62.300 -0.152 0.000 1.024 317 V CB -1.299 30.390 31.823 -0.223 0.000 0.648 317 V HN 0.559 nan 8.190 nan 0.000 0.447 318 Q N -0.242 119.598 119.800 0.066 0.000 2.062 318 Q HA -0.297 4.043 4.340 -0.000 0.000 0.209 318 Q C 1.884 178.026 176.000 0.237 0.000 0.996 318 Q CA 2.905 58.782 55.803 0.123 0.000 0.859 318 Q CB -0.697 28.090 28.738 0.081 0.000 0.920 318 Q HN 0.731 nan 8.270 nan 0.000 0.415 319 W N 0.260 121.606 121.300 0.077 0.000 2.311 319 W HA -0.260 4.400 4.660 -0.000 0.000 0.326 319 W C 2.188 178.810 176.519 0.172 0.000 1.239 319 W CA 2.973 60.414 57.345 0.160 0.000 1.258 319 W CB -0.991 28.572 29.460 0.172 0.000 1.165 319 W HN 0.222 nan 8.180 nan 0.000 0.466 320 A N -0.538 122.371 122.820 0.148 0.000 1.917 320 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 320 A C 1.946 179.448 177.584 -0.137 0.000 1.182 320 A CA 1.914 53.864 52.037 -0.144 0.000 0.633 320 A CB -1.742 17.341 19.000 0.138 0.000 0.819 320 A HN 0.695 nan 8.150 nan 0.000 0.448 321 Y N 1.247 121.504 120.300 -0.073 0.000 2.097 321 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 321 Y C 1.995 177.797 175.900 -0.164 0.000 1.152 321 Y CA 2.211 60.272 58.100 -0.065 0.000 1.136 321 Y CB -0.278 38.180 38.460 -0.004 0.000 0.975 321 Y HN 0.368 nan 8.280 nan 0.000 0.498 322 D N -0.647 119.663 120.400 -0.150 0.000 2.116 322 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 322 D C 1.764 177.720 176.300 -0.573 0.000 0.998 322 D CA 2.005 55.812 54.000 -0.320 0.000 0.836 322 D CB -0.686 40.012 40.800 -0.171 0.000 0.951 322 D HN 0.608 nan 8.370 nan 0.000 0.449 323 H N 0.632 119.249 119.070 -0.754 0.000 2.547 323 H HA 0.065 4.621 4.556 -0.000 0.000 0.266 323 H C 0.432 175.161 175.328 -0.998 0.000 0.988 323 H CA 0.350 55.761 56.048 -1.060 0.000 1.147 323 H CB 0.427 29.067 29.762 -1.870 0.000 1.365 323 H HN 0.014 nan 8.280 nan 0.000 0.589 324 K N -0.188 119.859 120.400 -0.588 0.000 3.020 324 K HA -0.241 4.079 4.320 -0.000 0.000 0.266 324 K C -0.708 175.782 176.600 -0.182 0.000 1.067 324 K CA 0.641 56.702 56.287 -0.376 0.000 0.780 324 K CB -2.700 29.619 32.500 -0.301 0.000 1.220 324 K HN 0.567 nan 8.250 nan 0.000 0.483 325 Y N -0.065 120.129 120.300 -0.177 0.000 2.436 325 Y HA 0.243 4.793 4.550 -0.000 0.000 0.343 325 Y C 1.491 177.354 175.900 -0.063 0.000 1.008 325 Y CA -0.199 57.822 58.100 -0.132 0.000 1.241 325 Y CB 0.878 39.204 38.460 -0.224 0.000 1.153 325 Y HN 0.210 nan 8.280 nan 0.000 0.521 326 A N 2.273 125.172 122.820 0.132 0.000 2.508 326 A HA 0.131 4.451 4.320 -0.000 0.000 0.250 326 A C 0.242 177.866 177.584 0.067 0.000 1.208 326 A CA -0.122 51.963 52.037 0.080 0.000 0.960 326 A CB 0.481 19.512 19.000 0.052 0.000 1.099 326 A HN 0.569 nan 8.150 nan 0.000 0.542 327 E N 0.762 121.005 120.200 0.072 0.000 2.113 327 E HA 0.237 4.587 4.350 -0.000 0.000 0.273 327 E C 0.063 176.697 176.600 0.057 0.000 0.924 327 E CA -0.245 56.186 56.400 0.051 0.000 0.764 327 E CB 0.941 30.664 29.700 0.038 0.000 1.104 327 E HN 0.445 nan 8.360 nan 0.000 0.406 328 E N 1.421 121.657 120.200 0.059 0.000 2.113 328 E HA -0.304 4.046 4.350 -0.000 0.000 0.210 328 E C 1.646 178.294 176.600 0.080 0.000 1.040 328 E CA 2.435 58.881 56.400 0.076 0.000 0.847 328 E CB 0.086 29.826 29.700 0.068 0.000 0.755 328 E HN 0.514 nan 8.360 nan 0.000 0.459 329 S N 1.088 116.822 115.700 0.056 0.000 2.348 329 S HA -0.237 4.233 4.470 -0.000 0.000 0.221 329 S C 1.925 176.570 174.600 0.075 0.000 1.033 329 S CA 1.459 59.691 58.200 0.054 0.000 1.010 329 S CB -0.344 62.862 63.200 0.010 0.000 0.891 329 S HN 0.152 nan 8.310 nan 0.000 0.442 330 K N 1.389 121.808 120.400 0.032 0.000 2.020 330 K HA -0.088 4.232 4.320 -0.000 0.000 0.212 330 K C 2.127 178.728 176.600 0.002 0.000 1.050 330 K CA 1.781 58.055 56.287 -0.022 0.000 0.929 330 K CB -0.524 31.897 32.500 -0.132 0.000 0.714 330 K HN 0.418 nan 8.250 nan 0.000 0.443 331 I N 0.844 121.453 120.570 0.065 0.000 2.118 331 I HA -0.351 3.819 4.170 -0.000 0.000 0.241 331 I C 2.532 178.764 176.117 0.191 0.000 1.070 331 I CA 1.474 62.899 61.300 0.207 0.000 1.327 331 I CB -0.624 37.487 38.000 0.186 0.000 1.034 331 I HN 0.343 nan 8.210 nan 0.000 0.405 332 A N 0.245 123.155 122.820 0.151 0.000 1.865 332 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 332 A C 2.330 180.031 177.584 0.195 0.000 1.191 332 A CA 2.064 54.206 52.037 0.174 0.000 0.623 332 A CB -1.201 17.924 19.000 0.209 0.000 0.826 332 A HN 0.537 nan 8.150 nan 0.000 0.444 333 Y N 0.317 120.654 120.300 0.062 0.000 2.163 333 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 333 Y C 2.354 178.277 175.900 0.037 0.000 1.136 333 Y CA 2.242 60.367 58.100 0.041 0.000 1.147 333 Y CB -0.384 38.082 38.460 0.009 0.000 0.987 333 Y HN 0.367 nan 8.280 nan 0.000 0.509 334 E N -0.851 119.359 120.200 0.016 0.000 2.150 334 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 334 E C 1.961 178.591 176.600 0.049 0.000 0.985 334 E CA 1.319 57.720 56.400 0.000 0.000 0.814 334 E CB -0.709 29.003 29.700 0.020 0.000 0.752 334 E HN 0.606 nan 8.360 nan 0.000 0.466 335 Y N -0.008 120.143 120.300 -0.249 0.000 2.220 335 Y HA 0.029 4.579 4.550 0.000 0.000 0.291 335 Y C 2.055 177.670 175.900 -0.474 0.000 1.129 335 Y CA 1.280 58.908 58.100 -0.786 0.000 1.161 335 Y CB -0.565 37.279 38.460 -1.026 0.000 0.997 335 Y HN 0.096 nan 8.280 nan 0.000 0.522 336 A N -0.380 122.325 122.820 -0.192 0.000 2.070 336 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 336 A C 2.185 179.643 177.584 -0.209 0.000 1.159 336 A CA 1.550 53.518 52.037 -0.116 0.000 0.656 336 A CB -0.938 18.081 19.000 0.032 0.000 0.800 336 A HN 0.535 nan 8.150 nan 0.000 0.453 337 L N -1.256 119.798 121.223 -0.283 0.000 2.095 337 L HA -0.051 4.289 4.340 -0.000 0.000 0.204 337 L C 2.950 179.683 176.870 -0.228 0.000 1.080 337 L CA 0.810 55.500 54.840 -0.250 0.000 0.759 337 L CB -0.473 41.420 42.059 -0.277 0.000 0.914 337 L HN 0.369 nan 8.230 nan 0.000 0.439 338 A N 0.284 122.917 122.820 -0.313 0.000 2.186 338 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 338 A C 2.411 179.777 177.584 -0.363 0.000 1.159 338 A CA 1.445 53.269 52.037 -0.355 0.000 0.680 338 A CB -0.605 18.025 19.000 -0.617 0.000 0.787 338 A HN 0.415 nan 8.150 nan 0.000 0.467 339 A N -0.541 122.069 122.820 -0.349 0.000 2.070 339 A HA 0.133 4.453 4.320 -0.000 0.000 0.220 339 A C 2.235 179.728 177.584 -0.152 0.000 1.159 339 A CA 1.642 53.528 52.037 -0.252 0.000 0.656 339 A CB -1.022 17.872 19.000 -0.176 0.000 0.800 339 A HN 0.685 nan 8.150 nan 0.000 0.453 340 G N -0.361 108.362 108.800 -0.128 0.000 2.408 340 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.217 340 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.217 340 G C 1.332 176.188 174.900 -0.072 0.000 1.150 340 G CA 1.445 46.496 45.100 -0.082 0.000 0.776 340 G HN 1.049 nan 8.290 nan 0.000 0.542 341 S N -1.076 114.572 115.700 -0.087 0.000 2.843 341 S HA 0.345 4.815 4.470 -0.000 0.000 0.249 341 S C -0.776 173.776 174.600 -0.079 0.000 1.047 341 S CA -0.443 57.720 58.200 -0.063 0.000 1.042 341 S CB 0.761 63.939 63.200 -0.037 0.000 0.936 341 S HN 0.070 nan 8.310 nan 0.000 0.531 342 D N 1.534 121.859 120.400 -0.126 0.000 2.602 342 D HA 0.351 4.991 4.640 -0.000 0.000 0.245 342 D C 1.013 177.238 176.300 -0.125 0.000 1.325 342 D CA -0.177 53.735 54.000 -0.146 0.000 0.952 342 D CB 2.117 42.752 40.800 -0.275 0.000 1.317 342 D HN 0.102 nan 8.370 nan 0.000 0.577 343 S N 3.207 118.870 115.700 -0.061 0.000 2.399 343 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 343 S C 1.595 176.200 174.600 0.008 0.000 1.022 343 S CA 0.951 59.136 58.200 -0.024 0.000 0.983 343 S CB -0.095 63.102 63.200 -0.005 0.000 0.803 343 S HN 0.469 nan 8.310 nan 0.000 0.480 344 N N 2.302 121.006 118.700 0.006 0.000 2.216 344 N HA 0.121 4.861 4.740 -0.000 0.000 0.183 344 N C 1.770 177.385 175.510 0.174 0.000 1.017 344 N CA 1.365 54.482 53.050 0.112 0.000 0.861 344 N CB -0.689 37.856 38.487 0.097 0.000 0.986 344 N HN 0.492 nan 8.380 nan 0.000 0.428 345 A N 0.441 123.142 122.820 -0.198 0.000 1.930 345 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 345 A C 2.248 179.789 177.584 -0.072 0.000 1.175 345 A CA 1.163 52.904 52.037 -0.493 0.000 0.627 345 A CB -0.573 17.765 19.000 -1.102 0.000 0.815 345 A HN 0.332 nan 8.150 nan 0.000 0.443 346 R N -0.362 120.098 120.500 -0.066 0.000 2.080 346 R HA -0.140 4.200 4.340 -0.000 0.000 0.236 346 R C 2.302 178.634 176.300 0.053 0.000 1.137 346 R CA 1.600 57.694 56.100 -0.010 0.000 0.943 346 R CB -0.427 29.858 30.300 -0.025 0.000 0.846 346 R HN 0.443 nan 8.270 nan 0.000 0.431 347 A N 0.004 122.890 122.820 0.110 0.000 2.019 347 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 347 A C 1.946 179.600 177.584 0.117 0.000 1.164 347 A CA 1.209 53.330 52.037 0.140 0.000 0.644 347 A CB -0.756 18.370 19.000 0.209 0.000 0.805 347 A HN 0.582 nan 8.150 nan 0.000 0.449 348 F N 0.559 120.516 119.950 0.011 0.000 2.134 348 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 348 F C 1.590 177.253 175.800 -0.227 0.000 1.097 348 F CA 1.638 59.461 58.000 -0.295 0.000 1.264 348 F CB -0.189 38.795 39.000 -0.028 0.000 1.001 348 F HN 0.124 nan 8.300 nan 0.000 0.479 349 L N -0.008 121.108 121.223 -0.179 0.000 2.478 349 L HA 0.031 4.371 4.340 -0.000 0.000 0.223 349 L C 2.439 179.179 176.870 -0.217 0.000 1.140 349 L CA 0.651 55.340 54.840 -0.251 0.000 0.842 349 L CB -0.868 41.165 42.059 -0.043 0.000 0.953 349 L HN 0.283 nan 8.230 nan 0.000 0.452 350 A N -0.512 122.206 122.820 -0.169 0.000 2.081 350 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 350 A C 1.322 178.822 177.584 -0.141 0.000 1.158 350 A CA 0.537 52.505 52.037 -0.115 0.000 0.724 350 A CB -0.451 18.518 19.000 -0.051 0.000 0.826 350 A HN 0.381 nan 8.150 nan 0.000 0.463 351 T N -1.491 112.925 114.554 -0.231 0.000 2.918 351 T HA 0.173 4.523 4.350 -0.000 0.000 0.302 351 T C 0.439 175.021 174.700 -0.197 0.000 1.045 351 T CA -0.365 61.610 62.100 -0.207 0.000 1.114 351 T CB 0.662 69.353 68.868 -0.295 0.000 0.965 351 T HN 0.244 nan 8.240 nan 0.000 0.540 352 N N 0.884 119.520 118.700 -0.106 0.000 2.398 352 N HA 0.011 4.751 4.740 -0.000 0.000 0.188 352 N C 0.799 176.264 175.510 -0.075 0.000 1.122 352 N CA 0.234 53.232 53.050 -0.088 0.000 0.866 352 N CB 0.304 38.758 38.487 -0.054 0.000 0.970 352 N HN 0.784 nan 8.380 nan 0.000 0.462 353 S N -0.338 115.333 115.700 -0.048 0.000 2.601 353 S HA 0.158 4.628 4.470 -0.000 0.000 0.244 353 S C 1.267 175.888 174.600 0.036 0.000 1.001 353 S CA -0.518 57.663 58.200 -0.032 0.000 0.984 353 S CB 0.333 63.502 63.200 -0.051 0.000 0.842 353 S HN 0.160 nan 8.310 nan 0.000 0.474 354 Q N 1.971 121.726 119.800 -0.074 0.000 2.112 354 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 354 Q C 2.361 178.409 176.000 0.080 0.000 0.987 354 Q CA 1.675 57.375 55.803 -0.172 0.000 0.858 354 Q CB -0.714 27.648 28.738 -0.627 0.000 0.905 354 Q HN 0.736 nan 8.270 nan 0.000 0.420 355 A N 2.340 125.169 122.820 0.014 0.000 1.917 355 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 355 A C 2.144 179.758 177.584 0.049 0.000 1.182 355 A CA 2.168 54.232 52.037 0.044 0.000 0.633 355 A CB -0.517 18.483 19.000 -0.000 0.000 0.819 355 A HN 0.441 nan 8.150 nan 0.000 0.448 356 K N -1.333 119.047 120.400 -0.032 0.000 2.116 356 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 356 K C 1.809 178.384 176.600 -0.042 0.000 1.052 356 K CA 1.602 57.833 56.287 -0.093 0.000 0.952 356 K CB -0.569 31.811 32.500 -0.200 0.000 0.729 356 K HN 0.565 nan 8.250 nan 0.000 0.446 357 H N 0.479 119.639 119.070 0.149 0.000 2.319 357 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 357 H C 2.220 177.796 175.328 0.415 0.000 1.092 357 H CA 1.886 58.151 56.048 0.362 0.000 1.302 357 H CB -0.262 29.753 29.762 0.422 0.000 1.373 357 H HN 0.067 nan 8.280 nan 0.000 0.497 358 V N 1.450 121.625 119.914 0.435 0.000 2.343 358 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 358 V C 2.657 178.879 176.094 0.214 0.000 1.051 358 V CA 1.961 64.437 62.300 0.294 0.000 1.036 358 V CB -0.452 31.532 31.823 0.267 0.000 0.654 358 V HN 0.363 nan 8.190 nan 0.000 0.451 359 K N 0.032 120.532 120.400 0.167 0.000 2.002 359 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 359 K C 1.846 178.518 176.600 0.120 0.000 1.048 359 K CA 2.104 58.452 56.287 0.101 0.000 0.930 359 K CB -0.284 32.241 32.500 0.042 0.000 0.714 359 K HN 0.402 nan 8.250 nan 0.000 0.438 360 D N 0.625 121.124 120.400 0.165 0.000 2.178 360 D HA -0.148 4.492 4.640 -0.000 0.000 0.202 360 D C 1.982 178.550 176.300 0.447 0.000 0.974 360 D CA 0.783 54.912 54.000 0.214 0.000 0.841 360 D CB -0.605 40.215 40.800 0.032 0.000 0.953 360 D HN 0.289 nan 8.370 nan 0.000 0.478 361 C N 1.028 120.632 119.300 0.508 0.000 2.413 361 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 361 C C 2.897 177.967 174.990 0.132 0.000 1.228 361 C CA 1.573 60.739 59.018 0.246 0.000 1.731 361 C CB -1.077 26.727 27.740 0.106 0.000 2.042 361 C HN 0.358 nan 8.230 nan 0.000 0.468 362 A N -0.019 122.870 122.820 0.116 0.000 1.892 362 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 362 A C 2.255 179.834 177.584 -0.009 0.000 1.188 362 A CA 2.977 55.050 52.037 0.060 0.000 0.631 362 A CB -1.532 17.503 19.000 0.059 0.000 0.822 362 A HN 0.693 nan 8.150 nan 0.000 0.447 363 T N -0.535 114.003 114.554 -0.026 0.000 2.624 363 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 363 T C 1.905 176.408 174.700 -0.328 0.000 1.041 363 T CA 2.129 64.118 62.100 -0.186 0.000 1.159 363 T CB -0.321 68.482 68.868 -0.108 0.000 0.863 363 T HN 0.347 nan 8.240 nan 0.000 0.434 364 M N 0.760 120.301 119.600 -0.098 0.000 2.132 364 M HA -0.004 4.476 4.480 -0.000 0.000 0.263 364 M C 2.257 178.413 176.300 -0.241 0.000 1.065 364 M CA 1.069 56.288 55.300 -0.135 0.000 1.122 364 M CB -0.737 31.886 32.600 0.038 0.000 1.365 364 M HN 0.098 nan 8.290 nan 0.000 0.411 365 V N -0.230 119.667 119.914 -0.029 0.000 2.261 365 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 365 V C 2.357 178.504 176.094 0.088 0.000 1.047 365 V CA 1.875 64.251 62.300 0.127 0.000 1.015 365 V CB -0.735 31.172 31.823 0.139 0.000 0.642 365 V HN 0.426 nan 8.190 nan 0.000 0.446 366 R N -1.050 119.441 120.500 -0.016 0.000 2.113 366 R HA -0.209 4.131 4.340 -0.000 0.000 0.244 366 R C 2.355 178.658 176.300 0.005 0.000 1.142 366 R CA 1.913 57.995 56.100 -0.030 0.000 0.953 366 R CB -0.616 29.621 30.300 -0.105 0.000 0.860 366 R HN 0.586 nan 8.270 nan 0.000 0.438 367 H N -0.217 118.821 119.070 -0.052 0.000 2.265 367 H HA -0.196 4.360 4.556 -0.000 0.000 0.295 367 H C 2.103 177.441 175.328 0.018 0.000 1.084 367 H CA 1.933 57.930 56.048 -0.084 0.000 1.261 367 H CB -0.909 28.712 29.762 -0.236 0.000 1.360 367 H HN 0.383 nan 8.280 nan 0.000 0.487 368 Y N 0.489 120.909 120.300 0.201 0.000 2.097 368 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 368 Y C 3.033 179.024 175.900 0.152 0.000 1.152 368 Y CA 0.401 58.580 58.100 0.132 0.000 1.136 368 Y CB -0.407 38.110 38.460 0.095 0.000 0.975 368 Y HN 0.022 nan 8.280 nan 0.000 0.498 369 L N -0.144 121.278 121.223 0.332 0.000 2.012 369 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 369 L C 2.697 179.657 176.870 0.150 0.000 1.073 369 L CA 1.535 56.506 54.840 0.218 0.000 0.748 369 L CB -0.542 41.601 42.059 0.140 0.000 0.891 369 L HN 0.217 nan 8.230 nan 0.000 0.431 370 R N 0.321 120.898 120.500 0.128 0.000 2.080 370 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 370 R C 2.330 178.683 176.300 0.090 0.000 1.137 370 R CA 1.724 57.877 56.100 0.089 0.000 0.943 370 R CB -0.352 29.999 30.300 0.085 0.000 0.846 370 R HN 0.330 nan 8.270 nan 0.000 0.431 371 A N 1.576 124.468 122.820 0.121 0.000 1.908 371 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 371 A C 1.990 179.628 177.584 0.091 0.000 1.181 371 A CA 1.885 53.983 52.037 0.101 0.000 0.627 371 A CB -0.626 18.449 19.000 0.126 0.000 0.818 371 A HN 0.774 nan 8.150 nan 0.000 0.445 372 E N -1.344 118.927 120.200 0.119 0.000 2.152 372 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 372 E C 1.749 178.406 176.600 0.096 0.000 0.983 372 E CA 1.432 57.894 56.400 0.103 0.000 0.818 372 E CB -0.770 29.005 29.700 0.124 0.000 0.758 372 E HN 0.375 nan 8.360 nan 0.000 0.467 373 T N 1.089 115.702 114.554 0.098 0.000 2.746 373 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 373 T C 1.837 176.533 174.700 -0.007 0.000 1.039 373 T CA 1.389 63.540 62.100 0.085 0.000 1.142 373 T CB -0.121 68.785 68.868 0.064 0.000 0.866 373 T HN 0.158 nan 8.240 nan 0.000 0.444 374 Q N 0.631 120.426 119.800 -0.008 0.000 2.224 374 Q HA 0.101 4.441 4.340 -0.000 0.000 0.203 374 Q C 2.575 178.564 176.000 -0.019 0.000 0.970 374 Q CA 1.171 56.953 55.803 -0.035 0.000 0.865 374 Q CB -0.540 28.189 28.738 -0.015 0.000 0.922 374 Q HN 0.574 nan 8.270 nan 0.000 0.445 375 A N 0.401 123.229 122.820 0.013 0.000 2.015 375 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 375 A C 1.027 178.624 177.584 0.023 0.000 1.163 375 A CA 0.378 52.427 52.037 0.019 0.000 0.646 375 A CB -0.082 18.937 19.000 0.031 0.000 0.806 375 A HN 0.157 nan 8.150 nan 0.000 0.448 376 L N 1.365 122.610 121.223 0.037 0.000 2.371 376 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 376 L C 0.924 177.815 176.870 0.036 0.000 1.124 376 L CA 0.147 55.026 54.840 0.064 0.000 0.816 376 L CB 0.600 42.747 42.059 0.147 0.000 1.129 376 L HN 0.420 nan 8.230 nan 0.000 0.448 377 S N 2.180 117.909 115.700 0.048 0.000 2.576 377 S HA 0.079 4.549 4.470 -0.000 0.000 0.276 377 S C 1.136 175.773 174.600 0.061 0.000 1.339 377 S CA -0.608 57.612 58.200 0.032 0.000 1.039 377 S CB 1.037 64.261 63.200 0.040 0.000 0.902 377 S HN 0.604 nan 8.310 nan 0.000 0.516 378 M N 3.091 122.701 119.600 0.017 0.000 2.103 378 M HA -0.031 4.449 4.480 -0.000 0.000 0.255 378 M C -1.383 174.979 176.300 0.103 0.000 1.074 378 M CA 1.604 56.928 55.300 0.040 0.000 1.090 378 M CB -1.980 30.604 32.600 -0.027 0.000 1.325 378 M HN 0.565 nan 8.290 nan 0.000 0.403 379 P HA -0.134 nan 4.420 nan 0.000 0.213 379 P C 1.266 178.747 177.300 0.301 0.000 1.170 379 P CA 2.539 65.716 63.100 0.128 0.000 0.902 379 P CB -0.439 31.334 31.700 0.122 0.000 0.789 380 A N -1.761 121.189 122.820 0.216 0.000 1.940 380 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 380 A C 2.326 180.001 177.584 0.153 0.000 1.176 380 A CA 1.687 53.830 52.037 0.176 0.000 0.631 380 A CB -1.912 17.162 19.000 0.123 0.000 0.814 380 A HN 0.185 nan 8.150 nan 0.000 0.446 381 Y N 0.285 120.606 120.300 0.035 0.000 2.133 381 Y HA -0.142 4.408 4.550 0.000 0.000 0.287 381 Y C 2.035 177.911 175.900 -0.039 0.000 1.134 381 Y CA 1.754 59.842 58.100 -0.020 0.000 1.133 381 Y CB -0.299 38.132 38.460 -0.049 0.000 0.987 381 Y HN 0.250 nan 8.280 nan 0.000 0.502 382 I N 0.302 120.894 120.570 0.038 0.000 2.208 382 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 382 I C 2.540 178.662 176.117 0.009 0.000 1.097 382 I CA 1.673 62.933 61.300 -0.066 0.000 1.363 382 I CB -0.466 37.558 38.000 0.039 0.000 1.051 382 I HN 0.178 nan 8.210 nan 0.000 0.413 383 K N 0.926 121.438 120.400 0.186 0.000 2.059 383 K HA -0.273 4.047 4.320 -0.000 0.000 0.212 383 K C 2.175 178.733 176.600 -0.071 0.000 1.050 383 K CA 1.926 58.250 56.287 0.062 0.000 0.927 383 K CB -0.205 32.342 32.500 0.078 0.000 0.714 383 K HN 0.365 nan 8.250 nan 0.000 0.447 384 A N 1.029 123.761 122.820 -0.146 0.000 1.930 384 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 384 A C 1.952 179.354 177.584 -0.303 0.000 1.175 384 A CA 1.153 53.063 52.037 -0.211 0.000 0.627 384 A CB -0.309 18.548 19.000 -0.237 0.000 0.815 384 A HN 0.191 nan 8.150 nan 0.000 0.443 385 R N -0.446 119.770 120.500 -0.474 0.000 2.090 385 R HA -0.065 4.275 4.340 -0.000 0.000 0.228 385 R C 2.172 178.230 176.300 -0.403 0.000 1.110 385 R CA 1.340 57.053 56.100 -0.645 0.000 0.973 385 R CB -1.607 28.039 30.300 -1.089 0.000 0.869 385 R HN 0.619 nan 8.270 nan 0.000 0.440 386 C N 1.062 120.302 119.300 -0.099 0.000 2.432 386 C HA -0.053 4.407 4.460 -0.000 0.000 0.277 386 C C 2.677 177.719 174.990 0.087 0.000 1.249 386 C CA 0.498 59.640 59.018 0.206 0.000 1.725 386 C CB -0.650 27.219 27.740 0.215 0.000 2.028 386 C HN 0.489 nan 8.230 nan 0.000 0.477 387 K N 0.425 120.815 120.400 -0.018 0.000 2.103 387 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 387 K C 1.946 178.528 176.600 -0.031 0.000 1.048 387 K CA 1.266 57.534 56.287 -0.032 0.000 0.930 387 K CB -0.261 32.199 32.500 -0.067 0.000 0.716 387 K HN 0.492 nan 8.250 nan 0.000 0.444 388 L N 0.712 121.895 121.223 -0.067 0.000 2.109 388 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 388 L C 0.880 177.755 176.870 0.007 0.000 1.086 388 L CA 0.232 55.031 54.840 -0.069 0.000 0.760 388 L CB -0.236 41.733 42.059 -0.150 0.000 0.910 388 L HN 0.154 nan 8.230 nan 0.000 0.437 389 A N -0.238 122.634 122.820 0.087 0.000 2.462 389 A HA 0.367 4.687 4.320 -0.000 0.000 0.243 389 A C 0.272 177.936 177.584 0.133 0.000 1.076 389 A CA 0.507 52.656 52.037 0.187 0.000 0.773 389 A CB 0.172 19.405 19.000 0.389 0.000 1.010 389 A HN 0.335 nan 8.150 nan 0.000 0.493 390 T N -0.538 114.087 114.554 0.119 0.000 2.883 390 T HA 0.821 5.171 4.350 -0.000 0.000 0.296 390 T C 0.040 174.784 174.700 0.074 0.000 1.117 390 T CA 0.524 62.673 62.100 0.081 0.000 1.006 390 T CB 1.361 70.258 68.868 0.049 0.000 1.191 390 T HN 2.736 nan 8.240 nan 0.000 0.508 391 G N 1.032 109.863 108.800 0.051 0.000 2.498 391 G HA2 0.131 4.091 3.960 -0.000 0.000 0.651 391 G HA3 0.131 4.091 3.960 -0.000 0.000 0.651 391 G C -1.194 173.723 174.900 0.029 0.000 1.284 391 G CA -0.773 44.346 45.100 0.033 0.000 0.950 391 G HN 0.876 nan 8.290 nan 0.000 0.511 392 E N 0.232 120.437 120.200 0.009 0.000 2.338 392 E HA 0.561 4.911 4.350 -0.000 0.000 0.272 392 E C 0.629 177.226 176.600 -0.006 0.000 1.029 392 E CA 0.830 57.230 56.400 0.000 0.000 0.872 392 E CB 1.261 30.951 29.700 -0.017 0.000 1.015 392 E HN 1.516 nan 8.360 nan 0.000 0.417 393 G N 0.180 108.983 108.800 0.004 0.000 2.703 393 G HA2 0.431 4.391 3.960 -0.000 0.000 0.294 393 G HA3 0.431 4.391 3.960 -0.000 0.000 0.294 393 G C -1.285 173.625 174.900 0.018 0.000 1.451 393 G CA -0.397 44.702 45.100 -0.002 0.000 0.869 393 G HN 0.377 nan 8.290 nan 0.000 0.516 394 S N 0.093 115.787 115.700 -0.009 0.000 2.543 394 S HA 0.482 4.952 4.470 -0.000 0.000 0.271 394 S C 0.541 175.143 174.600 0.003 0.000 1.148 394 S CA -0.381 57.820 58.200 0.002 0.000 0.914 394 S CB 0.736 63.865 63.200 -0.119 0.000 1.096 394 S HN 1.230 nan 8.310 nan 0.000 0.471 395 W N 4.474 125.790 121.300 0.027 0.000 2.468 395 W HA -0.005 4.655 4.660 -0.000 0.000 0.262 395 W C 0.720 177.280 176.519 0.069 0.000 1.241 395 W CA 0.673 58.065 57.345 0.077 0.000 1.232 395 W CB -0.836 28.702 29.460 0.130 0.000 1.124 395 W HN 0.695 nan 8.180 nan 0.000 0.597 396 K N 1.197 121.188 120.400 -0.681 0.000 2.147 396 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 396 K C 2.388 178.863 176.600 -0.207 0.000 1.049 396 K CA 2.024 57.932 56.287 -0.631 0.000 0.936 396 K CB -0.256 31.847 32.500 -0.661 0.000 0.722 396 K HN -0.042 nan 8.250 nan 0.000 0.446 397 S N 1.224 116.851 115.700 -0.122 0.000 2.365 397 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 397 S C 1.935 176.596 174.600 0.102 0.000 1.039 397 S CA 1.414 59.629 58.200 0.025 0.000 1.033 397 S CB -0.277 62.859 63.200 -0.107 0.000 0.887 397 S HN 0.211 nan 8.310 nan 0.000 0.447 398 I N 0.836 121.402 120.570 -0.007 0.000 2.202 398 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 398 I C 2.303 178.592 176.117 0.287 0.000 1.091 398 I CA 0.659 61.983 61.300 0.040 0.000 1.368 398 I CB -0.372 37.528 38.000 -0.167 0.000 1.058 398 I HN 0.209 nan 8.210 nan 0.000 0.410 399 L N 0.529 121.907 121.223 0.259 0.000 1.989 399 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 399 L C 2.509 179.471 176.870 0.154 0.000 1.071 399 L CA 2.282 57.275 54.840 0.255 0.000 0.749 399 L CB -1.006 41.130 42.059 0.130 0.000 0.890 399 L HN 0.214 nan 8.230 nan 0.000 0.431 400 T N -0.346 114.238 114.554 0.050 0.000 2.653 400 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 400 T C 1.628 176.296 174.700 -0.054 0.000 1.035 400 T CA 2.151 64.242 62.100 -0.014 0.000 1.154 400 T CB -0.737 68.112 68.868 -0.032 0.000 0.862 400 T HN 0.424 nan 8.240 nan 0.000 0.441 401 F N 0.899 120.709 119.950 -0.234 0.000 2.113 401 F HA 0.054 4.581 4.527 -0.000 0.000 0.297 401 F C 1.802 177.381 175.800 -0.369 0.000 1.103 401 F CA 0.708 58.446 58.000 -0.438 0.000 1.248 401 F CB -0.539 38.141 39.000 -0.533 0.000 0.999 401 F HN 0.064 nan 8.300 nan 0.000 0.475 402 F N 0.849 120.666 119.950 -0.222 0.000 2.134 402 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 402 F C 2.234 177.915 175.800 -0.200 0.000 1.097 402 F CA 1.716 59.579 58.000 -0.227 0.000 1.264 402 F CB -1.117 37.883 39.000 -0.000 0.000 1.001 402 F HN -0.035 nan 8.300 nan 0.000 0.479 403 N N -0.970 117.773 118.700 0.072 0.000 2.223 403 N HA -0.236 4.504 4.740 -0.000 0.000 0.185 403 N C 1.684 177.147 175.510 -0.079 0.000 1.016 403 N CA 1.009 54.069 53.050 0.016 0.000 0.863 403 N CB -0.723 37.785 38.487 0.035 0.000 0.983 403 N HN 0.309 nan 8.380 nan 0.000 0.429 404 Y N 1.371 121.477 120.300 -0.322 0.000 2.293 404 Y HA -0.043 4.507 4.550 -0.000 0.000 0.291 404 Y C 1.319 176.953 175.900 -0.443 0.000 1.137 404 Y CA 1.257 59.119 58.100 -0.398 0.000 1.202 404 Y CB 0.021 38.159 38.460 -0.536 0.000 0.990 404 Y HN 0.047 nan 8.280 nan 0.000 0.537 405 Q N 1.063 120.483 119.800 -0.633 0.000 2.247 405 Q HA 0.043 4.383 4.340 -0.000 0.000 0.205 405 Q C -0.262 175.588 176.000 -0.250 0.000 0.896 405 Q CA 0.268 55.713 55.803 -0.595 0.000 0.950 405 Q CB -0.546 27.675 28.738 -0.862 0.000 1.054 405 Q HN 0.576 nan 8.270 nan 0.000 0.482 406 N N 0.677 119.261 118.700 -0.193 0.000 2.725 406 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 406 N C -0.717 174.812 175.510 0.031 0.000 1.031 406 N CA 0.714 53.721 53.050 -0.072 0.000 0.720 406 N CB -1.396 37.038 38.487 -0.088 0.000 0.930 406 N HN 0.352 nan 8.380 nan 0.000 0.543 407 I N 0.656 121.289 120.570 0.106 0.000 2.436 407 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 407 I C 0.555 176.795 176.117 0.205 0.000 1.010 407 I CA -0.726 60.709 61.300 0.225 0.000 1.098 407 I CB 1.790 40.072 38.000 0.470 0.000 1.266 407 I HN -0.134 nan 8.210 nan 0.000 0.434 408 E N 5.036 125.328 120.200 0.155 0.000 2.415 408 E HA -0.017 4.333 4.350 -0.000 0.000 0.263 408 E C 0.745 177.421 176.600 0.126 0.000 0.995 408 E CA -0.117 56.359 56.400 0.126 0.000 0.915 408 E CB 1.507 31.264 29.700 0.095 0.000 0.951 408 E HN 0.480 nan 8.360 nan 0.000 0.449 409 L N 4.423 125.718 121.223 0.120 0.000 2.131 409 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 409 L C 2.055 178.981 176.870 0.094 0.000 1.092 409 L CA 1.362 56.252 54.840 0.083 0.000 0.759 409 L CB -0.274 41.905 42.059 0.200 0.000 0.903 409 L HN 0.687 nan 8.230 nan 0.000 0.435 410 I N -1.214 119.408 120.570 0.087 0.000 2.361 410 I HA -0.347 3.823 4.170 -0.000 0.000 0.251 410 I C 2.047 178.210 176.117 0.077 0.000 1.133 410 I CA 1.662 62.997 61.300 0.058 0.000 1.413 410 I CB -0.166 37.856 38.000 0.038 0.000 1.073 410 I HN 0.343 nan 8.210 nan 0.000 0.424 411 T N 0.772 115.398 114.554 0.120 0.000 2.699 411 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 411 T C 1.583 176.465 174.700 0.305 0.000 1.036 411 T CA 1.953 64.159 62.100 0.177 0.000 1.147 411 T CB -0.539 68.455 68.868 0.211 0.000 0.862 411 T HN 0.423 nan 8.240 nan 0.000 0.446 412 F N 1.473 121.482 119.950 0.097 0.000 2.163 412 F HA 0.101 4.628 4.527 -0.000 0.000 0.297 412 F C 1.902 177.725 175.800 0.038 0.000 1.094 412 F CA 0.366 58.346 58.000 -0.032 0.000 1.290 412 F CB -0.539 38.053 39.000 -0.680 0.000 1.017 412 F HN 0.076 nan 8.300 nan 0.000 0.483 413 I N 0.560 121.060 120.570 -0.117 0.000 2.179 413 I HA -0.366 3.804 4.170 -0.000 0.000 0.242 413 I C 2.203 178.243 176.117 -0.128 0.000 1.088 413 I CA 1.365 62.562 61.300 -0.171 0.000 1.357 413 I CB -0.723 37.229 38.000 -0.080 0.000 1.051 413 I HN 0.146 nan 8.210 nan 0.000 0.409 414 N N 1.206 119.882 118.700 -0.039 0.000 2.036 414 N HA -0.201 4.539 4.740 -0.000 0.000 0.195 414 N C 1.911 177.430 175.510 0.014 0.000 1.037 414 N CA 1.923 54.969 53.050 -0.007 0.000 0.855 414 N CB -0.561 37.937 38.487 0.019 0.000 1.033 414 N HN 0.404 nan 8.380 nan 0.000 0.423 415 A N 0.958 123.813 122.820 0.058 0.000 1.902 415 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 415 A C 2.296 179.927 177.584 0.078 0.000 1.181 415 A CA 1.019 53.127 52.037 0.119 0.000 0.623 415 A CB -0.756 18.434 19.000 0.316 0.000 0.818 415 A HN 0.240 nan 8.150 nan 0.000 0.443 416 L N 0.093 121.246 121.223 -0.116 0.000 2.083 416 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 416 L C 2.339 179.271 176.870 0.104 0.000 1.083 416 L CA 2.597 57.376 54.840 -0.103 0.000 0.752 416 L CB -0.513 41.245 42.059 -0.502 0.000 0.899 416 L HN 0.500 nan 8.230 nan 0.000 0.433 417 K N -0.603 119.809 120.400 0.020 0.000 2.044 417 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 417 K C 1.967 178.607 176.600 0.068 0.000 1.049 417 K CA 2.158 58.463 56.287 0.031 0.000 0.927 417 K CB -0.258 32.232 32.500 -0.017 0.000 0.713 417 K HN 0.443 nan 8.250 nan 0.000 0.443 418 L N -1.062 120.216 121.223 0.090 0.000 2.095 418 L HA -0.074 4.266 4.340 -0.000 0.000 0.204 418 L C 2.398 179.347 176.870 0.132 0.000 1.080 418 L CA 0.826 55.717 54.840 0.084 0.000 0.759 418 L CB -0.583 41.521 42.059 0.075 0.000 0.914 418 L HN 0.384 nan 8.230 nan 0.000 0.439 419 W N 1.259 122.563 121.300 0.007 0.000 2.342 419 W HA -0.198 4.462 4.660 -0.000 0.000 0.297 419 W C 2.145 178.675 176.519 0.019 0.000 1.213 419 W CA 1.409 58.769 57.345 0.024 0.000 1.251 419 W CB -0.107 29.391 29.460 0.064 0.000 1.136 419 W HN -0.035 nan 8.180 nan 0.000 0.526 420 L N 0.655 122.006 121.223 0.214 0.000 2.131 420 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 420 L C 2.338 179.145 176.870 -0.105 0.000 1.092 420 L CA 1.540 56.398 54.840 0.031 0.000 0.759 420 L CB -0.698 41.470 42.059 0.181 0.000 0.903 420 L HN -0.091 nan 8.230 nan 0.000 0.435 421 K N 0.011 120.373 120.400 -0.064 0.000 2.432 421 K HA 0.074 4.394 4.320 -0.000 0.000 0.196 421 K C 1.067 177.587 176.600 -0.134 0.000 1.038 421 K CA 0.594 56.829 56.287 -0.086 0.000 0.986 421 K CB -0.025 32.445 32.500 -0.050 0.000 0.782 421 K HN 0.373 nan 8.250 nan 0.000 0.485 422 G N 2.649 111.335 108.800 -0.190 0.000 2.314 422 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.292 422 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.292 422 G C 0.051 174.853 174.900 -0.163 0.000 1.059 422 G CA -0.200 44.764 45.100 -0.227 0.000 0.982 422 G HN 0.190 nan 8.290 nan 0.000 0.505 423 I N 0.378 120.882 120.570 -0.109 0.000 2.588 423 I HA 0.115 4.285 4.170 -0.000 0.000 0.283 423 I C -1.425 174.615 176.117 -0.129 0.000 1.119 423 I CA -1.720 59.523 61.300 -0.095 0.000 1.419 423 I CB 0.368 38.343 38.000 -0.042 0.000 1.394 423 I HN -0.036 nan 8.210 nan 0.000 0.562 424 P HA -0.006 nan 4.420 nan 0.000 0.265 424 P C 0.581 177.814 177.300 -0.112 0.000 1.187 424 P CA 0.939 63.871 63.100 -0.280 0.000 0.766 424 P CB 0.351 31.845 31.700 -0.342 0.000 0.820 425 K N 1.316 121.670 120.400 -0.077 0.000 3.495 425 K HA -0.251 4.069 4.320 -0.000 0.000 0.315 425 K C 0.941 177.560 176.600 0.032 0.000 1.301 425 K CA 2.001 58.294 56.287 0.010 0.000 0.985 425 K CB -2.802 29.719 32.500 0.036 0.000 1.244 425 K HN 0.562 nan 8.250 nan 0.000 0.433 426 K N -0.400 120.015 120.400 0.025 0.000 2.469 426 K HA 0.188 4.508 4.320 -0.000 0.000 0.204 426 K C 0.776 177.475 176.600 0.166 0.000 1.047 426 K CA 0.250 56.588 56.287 0.085 0.000 1.072 426 K CB 0.398 32.936 32.500 0.065 0.000 0.863 426 K HN 0.606 nan 8.250 nan 0.000 0.530 427 N N 0.477 119.241 118.700 0.106 0.000 2.322 427 N HA -0.034 4.706 4.740 -0.000 0.000 0.194 427 N C -0.853 174.828 175.510 0.285 0.000 1.126 427 N CA 0.093 53.176 53.050 0.055 0.000 0.845 427 N CB 0.474 38.911 38.487 -0.083 0.000 0.976 427 N HN 0.008 nan 8.380 nan 0.000 0.475 428 C N 1.373 120.918 119.300 0.408 0.000 2.505 428 C HA 0.497 4.957 4.460 -0.000 0.000 0.342 428 C C -1.019 174.140 174.990 0.282 0.000 1.121 428 C CA -0.807 58.448 59.018 0.395 0.000 1.306 428 C CB -0.109 27.755 27.740 0.207 0.000 1.897 428 C HN 0.143 nan 8.230 nan 0.000 0.446 429 L N 5.812 127.152 121.223 0.196 0.000 2.313 429 L HA 0.773 5.113 4.340 -0.000 0.000 0.283 429 L C 0.393 177.308 176.870 0.074 0.000 1.013 429 L CA -0.228 54.640 54.840 0.046 0.000 0.816 429 L CB 1.500 43.484 42.059 -0.124 0.000 1.236 429 L HN 0.796 nan 8.230 nan 0.000 0.419 430 A N 3.474 126.293 122.820 -0.002 0.000 2.318 430 A HA 0.789 5.109 4.320 -0.000 0.000 0.324 430 A C -1.090 176.391 177.584 -0.173 0.000 1.170 430 A CA -0.335 51.739 52.037 0.062 0.000 0.810 430 A CB 0.498 19.589 19.000 0.152 0.000 1.198 430 A HN 0.532 nan 8.150 nan 0.000 0.484 431 F N 2.251 122.198 119.950 -0.005 0.000 2.385 431 F HA 0.576 5.103 4.527 -0.000 0.000 0.360 431 F C 0.086 175.817 175.800 -0.115 0.000 1.122 431 F CA -0.141 57.747 58.000 -0.186 0.000 1.090 431 F CB 1.348 40.136 39.000 -0.354 0.000 1.150 431 F HN 0.326 nan 8.300 nan 0.000 0.472 432 I N 2.331 122.890 120.570 -0.019 0.000 2.545 432 I HA 0.830 5.000 4.170 -0.000 0.000 0.292 432 I C 0.032 176.181 176.117 0.053 0.000 1.040 432 I CA -0.312 61.010 61.300 0.036 0.000 1.068 432 I CB 2.117 40.115 38.000 -0.002 0.000 1.251 432 I HN 0.719 nan 8.210 nan 0.000 0.424 433 G N 5.850 114.704 108.800 0.091 0.000 2.328 433 G HA2 0.358 4.318 3.960 -0.000 0.000 0.295 433 G HA3 0.358 4.318 3.960 -0.000 0.000 0.295 433 G C -3.329 171.633 174.900 0.102 0.000 1.413 433 G CA -0.724 44.440 45.100 0.107 0.000 0.817 433 G HN 0.263 nan 8.290 nan 0.000 0.546 434 P HA 0.312 nan 4.420 nan 0.000 0.271 434 P C -2.625 174.731 177.300 0.093 0.000 1.244 434 P CA -0.960 62.187 63.100 0.080 0.000 0.793 434 P CB -0.387 31.350 31.700 0.062 0.000 0.984 435 P HA -0.014 nan 4.420 nan 0.000 0.267 435 P C -0.032 177.322 177.300 0.090 0.000 1.200 435 P CA 0.704 63.854 63.100 0.083 0.000 0.772 435 P CB -0.178 31.563 31.700 0.067 0.000 0.855 436 N N -0.354 118.405 118.700 0.098 0.000 2.756 436 N HA -0.119 4.621 4.740 -0.000 0.000 0.248 436 N C 0.058 175.647 175.510 0.133 0.000 1.062 436 N CA 1.446 54.557 53.050 0.102 0.000 0.696 436 N CB -1.920 36.614 38.487 0.078 0.000 0.946 436 N HN 0.606 nan 8.380 nan 0.000 0.548 437 T N -4.183 110.478 114.554 0.179 0.000 3.182 437 T HA 0.472 4.822 4.350 -0.000 0.000 0.277 437 T C 1.190 176.108 174.700 0.364 0.000 1.013 437 T CA 0.570 62.806 62.100 0.226 0.000 0.900 437 T CB 0.663 69.668 68.868 0.229 0.000 1.098 437 T HN 0.716 nan 8.240 nan 0.000 0.543 438 G N 2.153 111.137 108.800 0.306 0.000 2.153 438 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.252 438 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.252 438 G C 0.837 175.937 174.900 0.333 0.000 0.994 438 G CA 0.708 45.972 45.100 0.274 0.000 0.698 438 G HN 0.596 nan 8.290 nan 0.000 0.521 439 K N 0.293 120.925 120.400 0.388 0.000 1.969 439 K HA -0.053 4.267 4.320 -0.000 0.000 0.216 439 K C 2.688 179.317 176.600 0.048 0.000 1.048 439 K CA 1.755 58.193 56.287 0.252 0.000 0.948 439 K CB -0.459 32.163 32.500 0.203 0.000 0.726 439 K HN 0.276 nan 8.250 nan 0.000 0.442 440 S N 1.049 116.782 115.700 0.054 0.000 2.383 440 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 440 S C 1.800 176.388 174.600 -0.021 0.000 1.030 440 S CA 1.104 59.312 58.200 0.013 0.000 1.002 440 S CB -0.206 63.014 63.200 0.034 0.000 0.829 440 S HN 0.275 nan 8.310 nan 0.000 0.467 441 M N 1.286 120.871 119.600 -0.025 0.000 2.163 441 M HA -0.174 4.306 4.480 -0.000 0.000 0.258 441 M C 2.150 178.377 176.300 -0.123 0.000 1.071 441 M CA 1.855 57.106 55.300 -0.083 0.000 1.093 441 M CB -0.972 31.555 32.600 -0.121 0.000 1.285 441 M HN 0.395 nan 8.290 nan 0.000 0.420 442 L N 0.257 121.369 121.223 -0.185 0.000 2.005 442 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 442 L C 2.586 179.374 176.870 -0.137 0.000 1.072 442 L CA 1.876 56.596 54.840 -0.199 0.000 0.744 442 L CB -0.757 41.134 42.059 -0.280 0.000 0.895 442 L HN 0.479 nan 8.230 nan 0.000 0.433 443 C N -0.144 119.003 119.300 -0.255 0.000 2.429 443 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 443 C C 2.495 177.449 174.990 -0.061 0.000 1.262 443 C CA 1.320 60.205 59.018 -0.221 0.000 1.733 443 C CB -1.638 25.980 27.740 -0.204 0.000 2.010 443 C HN 0.645 nan 8.230 nan 0.000 0.483 444 N N 1.149 119.837 118.700 -0.021 0.000 2.120 444 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 444 N C 1.941 177.505 175.510 0.089 0.000 1.024 444 N CA 1.855 54.927 53.050 0.037 0.000 0.852 444 N CB -0.109 38.394 38.487 0.026 0.000 1.003 444 N HN 0.643 nan 8.380 nan 0.000 0.424 445 S N 0.215 115.976 115.700 0.103 0.000 2.399 445 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 445 S C 1.846 176.590 174.600 0.240 0.000 1.022 445 S CA 0.686 59.024 58.200 0.230 0.000 0.983 445 S CB -0.410 62.977 63.200 0.311 0.000 0.803 445 S HN 0.262 nan 8.310 nan 0.000 0.480 446 L N 1.034 122.263 121.223 0.011 0.000 2.068 446 L HA 0.224 4.564 4.340 -0.000 0.000 0.204 446 L C 2.215 179.018 176.870 -0.111 0.000 1.076 446 L CA 1.294 55.856 54.840 -0.464 0.000 0.753 446 L CB -0.610 41.093 42.059 -0.593 0.000 0.910 446 L HN 0.180 nan 8.230 nan 0.000 0.439 447 I N -0.135 120.442 120.570 0.012 0.000 2.208 447 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 447 I C 2.600 178.775 176.117 0.097 0.000 1.097 447 I CA 1.613 62.962 61.300 0.082 0.000 1.363 447 I CB -1.280 36.778 38.000 0.095 0.000 1.051 447 I HN 0.532 nan 8.210 nan 0.000 0.413 448 H N 0.267 119.369 119.070 0.054 0.000 2.293 448 H HA -0.272 4.284 4.556 -0.000 0.000 0.300 448 H C 2.303 177.680 175.328 0.081 0.000 1.082 448 H CA 2.229 58.319 56.048 0.071 0.000 1.308 448 H CB -0.498 29.321 29.762 0.095 0.000 1.375 448 H HN 0.247 nan 8.280 nan 0.000 0.495 449 F N 1.403 121.401 119.950 0.081 0.000 2.154 449 F HA -0.197 4.330 4.527 -0.000 0.000 0.301 449 F C 2.325 178.067 175.800 -0.098 0.000 1.087 449 F CA 1.284 59.294 58.000 0.017 0.000 1.274 449 F CB -0.555 38.461 39.000 0.028 0.000 1.009 449 F HN 0.100 nan 8.300 nan 0.000 0.485 450 L N -0.173 120.955 121.223 -0.158 0.000 2.418 450 L HA 0.151 4.491 4.340 -0.000 0.000 0.218 450 L C 1.728 178.536 176.870 -0.103 0.000 1.125 450 L CA 0.681 55.413 54.840 -0.180 0.000 0.835 450 L CB -0.988 41.118 42.059 0.078 0.000 0.953 450 L HN 0.411 nan 8.230 nan 0.000 0.454 451 G N 0.419 109.139 108.800 -0.134 0.000 2.198 451 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 451 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 451 G C 0.507 175.419 174.900 0.020 0.000 1.042 451 G CA 0.040 45.088 45.100 -0.088 0.000 0.791 451 G HN 0.505 nan 8.290 nan 0.000 0.502 452 G N -0.489 108.334 108.800 0.039 0.000 2.588 452 G HA2 0.739 4.699 3.960 -0.000 0.000 0.281 452 G HA3 0.739 4.699 3.960 -0.000 0.000 0.281 452 G C 0.500 175.429 174.900 0.049 0.000 1.236 452 G CA 0.665 45.798 45.100 0.055 0.000 0.969 452 G HN 1.638 nan 8.290 nan 0.000 0.504 453 S N -1.729 114.002 115.700 0.052 0.000 2.621 453 S HA 0.654 5.124 4.470 -0.000 0.000 0.302 453 S C -0.514 174.133 174.600 0.079 0.000 1.093 453 S CA -0.771 57.464 58.200 0.057 0.000 1.017 453 S CB 1.890 65.116 63.200 0.042 0.000 1.077 453 S HN 0.504 nan 8.310 nan 0.000 0.517 454 V N 2.281 122.247 119.914 0.086 0.000 2.509 454 V HA 0.376 4.496 4.120 -0.000 0.000 0.284 454 V C -0.084 176.085 176.094 0.126 0.000 1.047 454 V CA -0.696 61.668 62.300 0.106 0.000 0.952 454 V CB 0.897 32.781 31.823 0.102 0.000 0.988 454 V HN 0.773 nan 8.190 nan 0.000 0.469 455 L N 3.241 124.563 121.223 0.165 0.000 2.325 455 L HA 0.503 4.843 4.340 -0.000 0.000 0.279 455 L C 0.194 177.262 176.870 0.331 0.000 1.054 455 L CA -0.176 54.812 54.840 0.247 0.000 0.804 455 L CB 1.749 43.956 42.059 0.247 0.000 1.200 455 L HN 0.561 nan 8.230 nan 0.000 0.436 456 S N 2.030 117.967 115.700 0.396 0.000 2.528 456 S HA 0.168 4.638 4.470 -0.000 0.000 0.303 456 S C 0.545 175.293 174.600 0.248 0.000 1.123 456 S CA -0.559 57.813 58.200 0.286 0.000 1.138 456 S CB 0.409 63.707 63.200 0.163 0.000 0.984 456 S HN 0.540 nan 8.310 nan 0.000 0.474 457 F N 3.794 123.766 119.950 0.035 0.000 2.287 457 F HA -0.204 4.323 4.527 -0.000 0.000 0.301 457 F C 2.133 177.746 175.800 -0.312 0.000 1.069 457 F CA 1.210 59.009 58.000 -0.335 0.000 1.372 457 F CB -0.374 38.488 39.000 -0.229 0.000 1.056 457 F HN 0.656 nan 8.300 nan 0.000 0.523 458 A N 0.199 122.886 122.820 -0.222 0.000 1.986 458 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 458 A C 1.773 179.111 177.584 -0.409 0.000 1.171 458 A CA 2.004 53.878 52.037 -0.272 0.000 0.640 458 A CB -0.719 18.212 19.000 -0.116 0.000 0.811 458 A HN 0.488 nan 8.150 nan 0.000 0.451 459 N N -0.292 118.173 118.700 -0.391 0.000 2.276 459 N HA -0.010 4.730 4.740 -0.000 0.000 0.212 459 N C 1.145 176.215 175.510 -0.733 0.000 1.127 459 N CA 0.630 53.446 53.050 -0.391 0.000 0.834 459 N CB -0.357 38.078 38.487 -0.088 0.000 1.014 459 N HN 0.863 nan 8.380 nan 0.000 0.491 460 H N 0.399 118.681 119.070 -1.313 0.000 2.489 460 H HA 0.076 4.632 4.556 -0.000 0.000 0.293 460 H C 0.765 175.461 175.328 -1.053 0.000 1.066 460 H CA 0.807 55.630 56.048 -2.042 0.000 1.305 460 H CB 0.184 28.535 29.762 -2.351 0.000 1.386 460 H HN -0.024 nan 8.280 nan 0.000 0.551 461 K N 1.312 120.895 120.400 -1.361 0.000 2.515 461 K HA -0.008 4.312 4.320 -0.000 0.000 0.196 461 K C 0.984 177.307 176.600 -0.463 0.000 1.038 461 K CA 0.258 56.083 56.287 -0.770 0.000 0.967 461 K CB 0.126 32.226 32.500 -0.667 0.000 0.780 461 K HN 0.204 nan 8.250 nan 0.000 0.483 462 S N -0.008 115.440 115.700 -0.421 0.000 2.646 462 S HA 0.121 4.591 4.470 -0.000 0.000 0.276 462 S C 1.028 175.523 174.600 -0.175 0.000 1.222 462 S CA -0.693 57.309 58.200 -0.330 0.000 1.014 462 S CB 0.808 63.912 63.200 -0.161 0.000 0.991 462 S HN 0.208 nan 8.310 nan 0.000 0.533 463 H N 2.923 121.804 119.070 -0.316 0.000 2.470 463 H HA 0.114 4.670 4.556 -0.000 0.000 0.289 463 H C 0.449 175.490 175.328 -0.478 0.000 1.033 463 H CA 0.920 56.663 56.048 -0.510 0.000 1.331 463 H CB -0.232 28.959 29.762 -0.952 0.000 1.414 463 H HN 0.650 nan 8.280 nan 0.000 0.545 464 F N 0.468 120.524 119.950 0.177 0.000 2.639 464 F HA 0.074 4.601 4.527 0.000 0.000 0.300 464 F C 1.749 177.619 175.800 0.118 0.000 1.109 464 F CA -0.909 57.152 58.000 0.102 0.000 1.335 464 F CB -0.378 38.643 39.000 0.035 0.000 1.014 464 F HN 0.282 nan 8.300 nan 0.000 0.537 465 W N 0.605 121.942 121.300 0.061 0.000 2.595 465 W HA 0.037 4.697 4.660 -0.000 0.000 0.257 465 W C 0.157 176.719 176.519 0.071 0.000 1.267 465 W CA 0.648 58.017 57.345 0.040 0.000 1.300 465 W CB -0.795 28.646 29.460 -0.031 0.000 1.120 465 W HN 0.157 nan 8.180 nan 0.000 0.618 466 L N 1.441 122.391 121.223 -0.455 0.000 2.700 466 L HA 0.295 4.635 4.340 -0.000 0.000 0.234 466 L C 2.542 179.323 176.870 -0.149 0.000 1.156 466 L CA 0.249 54.810 54.840 -0.465 0.000 0.946 466 L CB -0.630 41.097 42.059 -0.554 0.000 1.216 466 L HN -0.115 nan 8.230 nan 0.000 0.493 467 A N 0.743 123.553 122.820 -0.017 0.000 2.024 467 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 467 A C 2.487 180.076 177.584 0.007 0.000 1.164 467 A CA 2.164 54.227 52.037 0.043 0.000 0.643 467 A CB -0.375 18.687 19.000 0.104 0.000 0.806 467 A HN 0.534 nan 8.150 nan 0.000 0.451 468 S N 0.150 115.845 115.700 -0.008 0.000 2.428 468 S HA -0.009 4.461 4.470 -0.000 0.000 0.230 468 S C 1.686 176.272 174.600 -0.022 0.000 1.014 468 S CA 1.052 59.249 58.200 -0.006 0.000 0.957 468 S CB -0.707 62.498 63.200 0.008 0.000 0.784 468 S HN 0.489 nan 8.310 nan 0.000 0.499 469 L N 1.229 122.427 121.223 -0.042 0.000 2.263 469 L HA -0.099 4.241 4.340 -0.000 0.000 0.216 469 L C 2.875 179.721 176.870 -0.039 0.000 1.111 469 L CA 1.083 55.895 54.840 -0.047 0.000 0.773 469 L CB -0.895 41.128 42.059 -0.059 0.000 0.906 469 L HN 0.479 nan 8.230 nan 0.000 0.439 470 A N -0.624 122.181 122.820 -0.024 0.000 2.119 470 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 470 A C 1.575 179.148 177.584 -0.019 0.000 1.153 470 A CA 1.499 53.528 52.037 -0.014 0.000 0.692 470 A CB -0.145 18.858 19.000 0.006 0.000 0.799 470 A HN 0.384 nan 8.150 nan 0.000 0.458 471 D N -1.484 118.901 120.400 -0.025 0.000 2.626 471 D HA 0.074 4.714 4.640 -0.000 0.000 0.274 471 D C 1.031 177.295 176.300 -0.059 0.000 1.045 471 D CA 1.277 55.261 54.000 -0.027 0.000 0.925 471 D CB -0.590 40.206 40.800 -0.006 0.000 1.260 471 D HN 0.438 nan 8.370 nan 0.000 0.490 472 T N -0.800 113.717 114.554 -0.061 0.000 2.849 472 T HA 0.370 4.720 4.350 -0.000 0.000 0.284 472 T C 0.995 175.597 174.700 -0.162 0.000 1.004 472 T CA -0.512 61.536 62.100 -0.087 0.000 1.021 472 T CB 1.755 70.599 68.868 -0.040 0.000 1.013 472 T HN -0.222 nan 8.240 nan 0.000 0.527 473 R N 0.053 120.412 120.500 -0.235 0.000 2.334 473 R HA 0.548 4.888 4.340 -0.000 0.000 0.212 473 R C 0.352 176.509 176.300 -0.238 0.000 0.897 473 R CA 0.083 55.973 56.100 -0.350 0.000 1.056 473 R CB -0.103 29.745 30.300 -0.754 0.000 1.046 473 R HN 0.851 nan 8.270 nan 0.000 0.513 474 A N 0.017 122.772 122.820 -0.107 0.000 2.605 474 A HA 0.784 5.104 4.320 -0.000 0.000 0.294 474 A C -1.644 175.982 177.584 0.070 0.000 1.062 474 A CA -0.252 51.780 52.037 -0.008 0.000 0.682 474 A CB 1.642 20.742 19.000 0.166 0.000 1.278 474 A HN 0.098 nan 8.150 nan 0.000 0.410 475 A N 0.825 123.727 122.820 0.137 0.000 2.515 475 A HA 0.809 5.128 4.320 -0.000 0.000 0.298 475 A C -1.385 176.301 177.584 0.170 0.000 1.059 475 A CA -0.379 51.732 52.037 0.123 0.000 0.698 475 A CB 1.352 20.394 19.000 0.070 0.000 1.289 475 A HN 1.995 nan 8.150 nan 0.000 0.404 476 L N 2.165 123.470 121.223 0.136 0.000 2.365 476 L HA 0.830 5.170 4.340 -0.000 0.000 0.273 476 L C -1.680 175.260 176.870 0.118 0.000 1.000 476 L CA -0.809 54.106 54.840 0.126 0.000 0.819 476 L CB 1.902 44.025 42.059 0.107 0.000 1.284 476 L HN 0.460 nan 8.230 nan 0.000 0.418 477 V N 3.516 123.483 119.914 0.088 0.000 2.357 477 V HA 0.309 4.429 4.120 -0.000 0.000 0.284 477 V C -0.771 175.341 176.094 0.030 0.000 1.018 477 V CA -0.466 61.886 62.300 0.086 0.000 0.841 477 V CB 1.501 33.365 31.823 0.068 0.000 0.991 477 V HN 0.674 nan 8.190 nan 0.000 0.437 478 D N 3.742 124.175 120.400 0.055 0.000 2.274 478 D HA 0.290 4.930 4.640 -0.000 0.000 0.239 478 D C 0.061 176.374 176.300 0.021 0.000 1.104 478 D CA 0.275 54.299 54.000 0.041 0.000 0.840 478 D CB 0.615 41.449 40.800 0.057 0.000 1.100 478 D HN 0.646 nan 8.370 nan 0.000 0.477 479 D N 2.240 122.645 120.400 0.007 0.000 2.848 479 D HA -0.161 4.479 4.640 -0.000 0.000 0.245 479 D C -0.782 175.471 176.300 -0.079 0.000 1.122 479 D CA 0.389 54.388 54.000 -0.002 0.000 0.769 479 D CB -0.561 40.257 40.800 0.031 0.000 1.025 479 D HN 0.478 nan 8.370 nan 0.000 0.423 480 A N 1.725 124.413 122.820 -0.219 0.000 2.476 480 A HA 0.378 4.698 4.320 -0.000 0.000 0.275 480 A C 1.259 178.655 177.584 -0.314 0.000 1.133 480 A CA 0.626 52.358 52.037 -0.510 0.000 0.797 480 A CB 0.254 18.488 19.000 -1.278 0.000 1.081 480 A HN 0.363 nan 8.150 nan 0.000 0.510 481 T N 0.322 114.757 114.554 -0.198 0.000 2.770 481 T HA 0.262 4.612 4.350 -0.000 0.000 0.281 481 T C 1.164 175.876 174.700 0.020 0.000 0.981 481 T CA -0.148 61.929 62.100 -0.037 0.000 0.955 481 T CB 0.297 69.203 68.868 0.063 0.000 1.060 481 T HN 0.601 nan 8.240 nan 0.000 0.531 482 H N 0.232 119.442 119.070 0.233 0.000 2.387 482 H HA -0.049 4.507 4.556 0.000 0.000 0.299 482 H C 2.577 178.072 175.328 0.278 0.000 1.099 482 H CA 1.824 58.079 56.048 0.345 0.000 1.315 482 H CB -0.771 29.180 29.762 0.315 0.000 1.380 482 H HN 0.794 nan 8.280 nan 0.000 0.513 483 A N 0.221 123.221 122.820 0.300 0.000 1.948 483 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 483 A C 2.860 180.469 177.584 0.041 0.000 1.177 483 A CA 1.663 53.851 52.037 0.252 0.000 0.636 483 A CB -1.292 17.896 19.000 0.314 0.000 0.815 483 A HN 0.565 nan 8.150 nan 0.000 0.449 484 C N -2.029 117.066 119.300 -0.340 0.000 2.476 484 C HA -0.063 4.397 4.460 -0.000 0.000 0.278 484 C C 2.423 177.222 174.990 -0.318 0.000 1.274 484 C CA 0.892 59.283 59.018 -1.045 0.000 1.713 484 C CB -1.627 25.478 27.740 -1.058 0.000 2.039 484 C HN 0.763 nan 8.230 nan 0.000 0.484 485 W N 0.500 121.769 121.300 -0.052 0.000 2.363 485 W HA -0.061 4.599 4.660 -0.000 0.000 0.296 485 W C 2.925 179.538 176.519 0.156 0.000 1.212 485 W CA 1.161 58.473 57.345 -0.054 0.000 1.260 485 W CB -0.352 28.767 29.460 -0.569 0.000 1.131 485 W HN 0.270 nan 8.180 nan 0.000 0.530 486 R N -0.771 120.022 120.500 0.489 0.000 2.075 486 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 486 R C 2.148 178.658 176.300 0.351 0.000 1.126 486 R CA 1.656 58.039 56.100 0.473 0.000 0.963 486 R CB -0.881 29.663 30.300 0.406 0.000 0.858 486 R HN 0.238 nan 8.270 nan 0.000 0.435 487 Y N 0.288 120.697 120.300 0.181 0.000 2.114 487 Y HA -0.294 4.256 4.550 0.000 0.000 0.282 487 Y C 1.785 177.807 175.900 0.204 0.000 1.165 487 Y CA 1.895 60.119 58.100 0.205 0.000 1.148 487 Y CB -0.386 38.104 38.460 0.050 0.000 0.972 487 Y HN -0.028 nan 8.280 nan 0.000 0.504 488 F N 0.459 120.627 119.950 0.363 0.000 2.126 488 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 488 F C 2.412 178.333 175.800 0.202 0.000 1.096 488 F CA 2.035 60.208 58.000 0.289 0.000 1.255 488 F CB -0.960 38.187 39.000 0.244 0.000 0.997 488 F HN 0.148 nan 8.300 nan 0.000 0.479 489 D N -0.341 120.300 120.400 0.400 0.000 2.092 489 D HA -0.164 4.476 4.640 -0.000 0.000 0.193 489 D C 2.098 178.456 176.300 0.097 0.000 0.994 489 D CA 2.144 56.311 54.000 0.278 0.000 0.828 489 D CB -0.429 40.577 40.800 0.343 0.000 0.963 489 D HN 0.183 nan 8.370 nan 0.000 0.450 490 T N -1.399 113.132 114.554 -0.038 0.000 2.737 490 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 490 T C 1.440 175.842 174.700 -0.497 0.000 1.038 490 T CA 1.392 63.270 62.100 -0.370 0.000 1.144 490 T CB -0.361 68.102 68.868 -0.675 0.000 0.866 490 T HN 0.301 nan 8.240 nan 0.000 0.434 491 Y N -0.633 119.558 120.300 -0.183 0.000 2.444 491 Y HA 0.493 5.043 4.550 -0.000 0.000 0.252 491 Y C 1.241 177.118 175.900 -0.038 0.000 1.091 491 Y CA -0.124 57.857 58.100 -0.199 0.000 1.276 491 Y CB 0.730 38.881 38.460 -0.516 0.000 1.170 491 Y HN 0.010 nan 8.280 nan 0.000 0.517 492 L N -0.154 121.187 121.223 0.195 0.000 3.291 492 L HA 0.291 4.631 4.340 -0.000 0.000 0.307 492 L C 1.199 178.247 176.870 0.297 0.000 1.303 492 L CA 0.061 55.076 54.840 0.293 0.000 0.949 492 L CB 0.411 42.746 42.059 0.459 0.000 1.375 492 L HN 0.115 nan 8.230 nan 0.000 0.596 493 R N 0.784 121.408 120.500 0.207 0.000 2.075 493 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 493 R C 1.875 178.291 176.300 0.194 0.000 1.126 493 R CA 2.024 58.238 56.100 0.190 0.000 0.963 493 R CB -0.190 30.189 30.300 0.132 0.000 0.858 493 R HN 0.634 nan 8.270 nan 0.000 0.435 494 N N 0.927 119.740 118.700 0.188 0.000 2.120 494 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 494 N C 1.889 177.528 175.510 0.215 0.000 1.024 494 N CA 1.156 54.351 53.050 0.243 0.000 0.852 494 N CB -0.293 38.302 38.487 0.181 0.000 1.003 494 N HN 0.083 nan 8.380 nan 0.000 0.424 495 A N 1.317 124.247 122.820 0.184 0.000 1.908 495 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 495 A C 2.280 179.938 177.584 0.124 0.000 1.181 495 A CA 1.068 53.195 52.037 0.151 0.000 0.627 495 A CB -0.905 18.206 19.000 0.184 0.000 0.818 495 A HN 0.332 nan 8.150 nan 0.000 0.445 496 L N -0.551 120.765 121.223 0.156 0.000 2.141 496 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 496 L C 1.635 178.547 176.870 0.069 0.000 1.094 496 L CA 1.177 56.084 54.840 0.112 0.000 0.763 496 L CB -0.556 41.584 42.059 0.135 0.000 0.908 496 L HN 0.304 nan 8.230 nan 0.000 0.437 497 D N 0.305 120.744 120.400 0.066 0.000 2.312 497 D HA -0.026 4.614 4.640 -0.000 0.000 0.211 497 D C 1.502 177.680 176.300 -0.203 0.000 0.964 497 D CA 1.111 55.080 54.000 -0.052 0.000 0.877 497 D CB -0.005 40.802 40.800 0.012 0.000 0.924 497 D HN 0.361 nan 8.370 nan 0.000 0.515 498 G N 0.688 109.425 108.800 -0.105 0.000 2.272 498 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.280 498 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.280 498 G C -0.144 174.641 174.900 -0.193 0.000 1.067 498 G CA 0.005 45.020 45.100 -0.143 0.000 0.902 498 G HN 0.215 nan 8.290 nan 0.000 0.500 499 Y N -0.158 120.142 120.300 -0.001 0.000 2.344 499 Y HA 0.520 5.070 4.550 0.000 0.000 0.330 499 Y C -1.501 174.395 175.900 -0.007 0.000 1.330 499 Y CA -2.134 55.965 58.100 -0.003 0.000 1.479 499 Y CB 0.475 38.940 38.460 0.008 0.000 1.428 499 Y HN 0.052 nan 8.280 nan 0.000 0.544 500 P HA 0.190 nan 4.420 nan 0.000 0.271 500 P C -1.232 176.121 177.300 0.088 0.000 1.218 500 P CA 0.082 63.243 63.100 0.101 0.000 0.780 500 P CB 0.946 32.689 31.700 0.071 0.000 0.901 501 V N 1.552 121.500 119.914 0.056 0.000 3.087 501 V HA 0.422 4.542 4.120 -0.000 0.000 0.306 501 V C -0.882 175.231 176.094 0.031 0.000 1.187 501 V CA -0.619 61.711 62.300 0.050 0.000 0.999 501 V CB 2.459 34.317 31.823 0.059 0.000 1.049 501 V HN 0.464 nan 8.190 nan 0.000 0.431 502 S N 5.763 121.480 115.700 0.028 0.000 2.452 502 S HA 0.622 5.092 4.470 -0.000 0.000 0.284 502 S C -0.662 173.949 174.600 0.019 0.000 1.171 502 S CA -0.581 57.632 58.200 0.021 0.000 1.064 502 S CB 0.147 63.358 63.200 0.018 0.000 0.967 502 S HN 0.477 nan 8.310 nan 0.000 0.484 503 I N 4.611 125.194 120.570 0.022 0.000 2.354 503 I HA 0.296 4.466 4.170 -0.000 0.000 0.286 503 I C 0.105 176.256 176.117 0.058 0.000 1.007 503 I CA -0.720 60.594 61.300 0.023 0.000 1.167 503 I CB 1.374 39.382 38.000 0.012 0.000 1.320 503 I HN 0.578 nan 8.210 nan 0.000 0.458 504 D N 7.109 127.555 120.400 0.076 0.000 2.343 504 D HA 0.246 4.886 4.640 -0.000 0.000 0.255 504 D C 0.101 176.594 176.300 0.322 0.000 1.187 504 D CA 0.027 54.123 54.000 0.162 0.000 0.875 504 D CB 1.020 41.862 40.800 0.069 0.000 1.136 504 D HN 0.379 nan 8.370 nan 0.000 0.469 505 R N 3.049 123.714 120.500 0.275 0.000 2.720 505 R HA 0.251 4.591 4.340 -0.000 0.000 0.272 505 R C 1.204 177.485 176.300 -0.031 0.000 0.991 505 R CA -0.803 55.389 56.100 0.153 0.000 1.010 505 R CB 1.634 31.963 30.300 0.048 0.000 1.141 505 R HN 0.272 nan 8.270 nan 0.000 0.494 506 K N 0.571 120.630 120.400 -0.569 0.000 1.969 506 K HA -0.191 4.129 4.320 -0.000 0.000 0.223 506 K C 1.770 177.972 176.600 -0.663 0.000 1.048 506 K CA 1.769 57.284 56.287 -1.287 0.000 0.983 506 K CB -0.067 31.696 32.500 -1.230 0.000 0.738 506 K HN 0.512 nan 8.250 nan 0.000 0.446 507 H N 0.419 119.362 119.070 -0.211 0.000 2.384 507 H HA 0.084 4.640 4.556 -0.000 0.000 0.300 507 H C 0.368 175.684 175.328 -0.020 0.000 1.057 507 H CA 0.668 56.662 56.048 -0.090 0.000 1.370 507 H CB -0.095 29.621 29.762 -0.076 0.000 1.417 507 H HN 0.130 nan 8.280 nan 0.000 0.527 508 K N 0.914 121.366 120.400 0.086 0.000 2.285 508 K HA 0.293 4.613 4.320 -0.000 0.000 0.255 508 K C 0.399 177.047 176.600 0.080 0.000 1.000 508 K CA 0.027 56.360 56.287 0.077 0.000 0.887 508 K CB 0.584 33.125 32.500 0.068 0.000 0.997 508 K HN 0.114 nan 8.250 nan 0.000 0.510 509 A N 0.776 123.640 122.820 0.073 0.000 2.257 509 A HA 0.557 4.877 4.320 -0.000 0.000 0.289 509 A C -0.255 177.372 177.584 0.071 0.000 1.095 509 A CA -0.418 51.663 52.037 0.075 0.000 0.836 509 A CB 0.441 19.473 19.000 0.055 0.000 1.111 509 A HN 0.745 nan 8.150 nan 0.000 0.497 510 A N 0.037 122.899 122.820 0.070 0.000 2.565 510 A HA 0.445 4.765 4.320 -0.000 0.000 0.237 510 A C 0.502 178.112 177.584 0.043 0.000 1.053 510 A CA 0.410 52.484 52.037 0.061 0.000 0.755 510 A CB -0.788 18.239 19.000 0.046 0.000 0.980 510 A HN 1.883 nan 8.150 nan 0.000 0.506 511 V N 0.896 120.834 119.914 0.040 0.000 2.716 511 V HA 0.607 4.727 4.120 -0.000 0.000 0.304 511 V C 0.027 176.134 176.094 0.021 0.000 1.053 511 V CA -0.777 61.539 62.300 0.027 0.000 0.984 511 V CB 1.275 33.112 31.823 0.023 0.000 1.021 511 V HN 0.924 nan 8.190 nan 0.000 0.467 512 Q N 3.250 123.060 119.800 0.017 0.000 2.400 512 Q HA 0.752 5.092 4.340 -0.000 0.000 0.255 512 Q C -0.892 175.115 176.000 0.012 0.000 1.008 512 Q CA -0.522 55.290 55.803 0.015 0.000 0.841 512 Q CB 1.197 29.944 28.738 0.014 0.000 1.220 512 Q HN 0.915 nan 8.270 nan 0.000 0.474 513 I N -0.549 120.027 120.570 0.010 0.000 3.095 513 I HA 0.556 4.726 4.170 -0.000 0.000 0.310 513 I C -1.015 175.104 176.117 0.004 0.000 1.196 513 I CA -1.634 59.667 61.300 0.002 0.000 0.985 513 I CB 1.795 39.787 38.000 -0.013 0.000 1.250 513 I HN 0.344 nan 8.210 nan 0.000 0.446 514 K N 2.671 123.067 120.400 -0.007 0.000 2.472 514 K HA 0.376 4.696 4.320 -0.000 0.000 0.280 514 K C 0.061 176.637 176.600 -0.040 0.000 1.028 514 K CA 0.177 56.455 56.287 -0.017 0.000 1.045 514 K CB 0.629 33.103 32.500 -0.042 0.000 0.902 514 K HN 0.780 nan 8.250 nan 0.000 0.478 515 A N 7.181 129.984 122.820 -0.028 0.000 2.491 515 A HA 0.221 4.541 4.320 -0.000 0.000 0.261 515 A C -2.072 175.453 177.584 -0.098 0.000 1.101 515 A CA -1.206 50.807 52.037 -0.040 0.000 0.772 515 A CB -0.407 18.593 19.000 -0.000 0.000 1.043 515 A HN 0.684 nan 8.150 nan 0.000 0.501 516 P HA 0.181 nan 4.420 nan 0.000 0.270 516 P C -2.669 174.488 177.300 -0.239 0.000 1.223 516 P CA -1.288 61.698 63.100 -0.190 0.000 0.785 516 P CB -0.537 31.069 31.700 -0.157 0.000 0.923 517 P HA 0.081 nan 4.420 nan 0.000 0.264 517 P C -0.434 176.789 177.300 -0.128 0.000 1.179 517 P CA 0.797 63.425 63.100 -0.787 0.000 0.763 517 P CB 0.223 30.722 31.700 -2.001 0.000 0.806 518 L N 3.473 124.924 121.223 0.379 0.000 2.365 518 L HA 0.469 4.809 4.340 -0.000 0.000 0.273 518 L C -0.492 176.753 176.870 0.626 0.000 1.000 518 L CA -0.499 54.623 54.840 0.469 0.000 0.819 518 L CB 1.283 43.474 42.059 0.219 0.000 1.284 518 L HN 0.179 nan 8.230 nan 0.000 0.418 519 L N 4.066 125.519 121.223 0.383 0.000 2.346 519 L HA 0.766 5.106 4.340 -0.000 0.000 0.274 519 L C -1.034 175.930 176.870 0.156 0.000 1.007 519 L CA -0.945 54.038 54.840 0.239 0.000 0.818 519 L CB 2.090 44.250 42.059 0.169 0.000 1.284 519 L HN 0.244 nan 8.230 nan 0.000 0.424 520 V N 0.147 120.161 119.914 0.168 0.000 2.789 520 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 520 V C -0.053 176.148 176.094 0.179 0.000 1.073 520 V CA -0.641 61.710 62.300 0.085 0.000 0.921 520 V CB 2.192 34.009 31.823 -0.010 0.000 1.009 520 V HN 0.876 nan 8.190 nan 0.000 0.426 521 T N -0.086 114.533 114.554 0.110 0.000 2.912 521 T HA 0.868 5.218 4.350 -0.000 0.000 0.288 521 T C -0.442 174.330 174.700 0.120 0.000 1.030 521 T CA -0.618 61.568 62.100 0.142 0.000 1.020 521 T CB 1.854 70.781 68.868 0.100 0.000 1.056 521 T HN 1.076 nan 8.240 nan 0.000 0.480 522 S N 0.483 116.279 115.700 0.161 0.000 2.586 522 S HA 0.310 4.780 4.470 -0.000 0.000 0.277 522 S C -0.258 174.433 174.600 0.152 0.000 1.131 522 S CA -0.787 57.521 58.200 0.179 0.000 0.848 522 S CB 0.833 64.269 63.200 0.393 0.000 1.091 522 S HN 0.849 nan 8.310 nan 0.000 0.453 523 N N 1.275 120.049 118.700 0.124 0.000 2.424 523 N HA 0.263 5.003 4.740 -0.000 0.000 0.178 523 N C -0.128 175.431 175.510 0.081 0.000 1.060 523 N CA 0.436 53.544 53.050 0.096 0.000 0.901 523 N CB 0.067 38.605 38.487 0.084 0.000 0.979 523 N HN 0.486 nan 8.380 nan 0.000 0.451 524 I N 1.115 121.743 120.570 0.096 0.000 2.337 524 I HA 0.023 4.193 4.170 -0.000 0.000 0.291 524 I C -0.239 175.839 176.117 -0.066 0.000 1.046 524 I CA -0.466 60.841 61.300 0.013 0.000 1.324 524 I CB 0.720 38.671 38.000 -0.082 0.000 1.409 524 I HN -0.040 nan 8.210 nan 0.000 0.494 525 D N 6.386 126.750 120.400 -0.061 0.000 2.374 525 D HA 0.079 4.719 4.640 -0.000 0.000 0.240 525 D C 1.131 177.327 176.300 -0.173 0.000 1.229 525 D CA -0.265 53.666 54.000 -0.115 0.000 0.895 525 D CB 1.153 41.915 40.800 -0.063 0.000 1.046 525 D HN 0.373 nan 8.370 nan 0.000 0.498 526 V N 2.207 121.904 119.914 -0.361 0.000 2.515 526 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 526 V C 1.833 177.874 176.094 -0.089 0.000 1.058 526 V CA 1.013 63.100 62.300 -0.356 0.000 1.064 526 V CB -0.551 30.796 31.823 -0.794 0.000 0.675 526 V HN 0.422 nan 8.190 nan 0.000 0.461 527 Q N 1.069 120.734 119.800 -0.226 0.000 2.226 527 Q HA 0.002 4.342 4.340 -0.000 0.000 0.204 527 Q C 2.333 178.042 176.000 -0.486 0.000 0.975 527 Q CA 1.918 57.441 55.803 -0.465 0.000 0.866 527 Q CB -0.378 28.154 28.738 -0.344 0.000 0.915 527 Q HN 0.788 nan 8.270 nan 0.000 0.440 528 A N 0.766 123.463 122.820 -0.205 0.000 2.132 528 A HA -0.019 4.301 4.320 -0.000 0.000 0.213 528 A C 0.636 178.209 177.584 -0.018 0.000 1.154 528 A CA 0.175 52.142 52.037 -0.117 0.000 0.753 528 A CB 0.249 19.207 19.000 -0.070 0.000 0.826 528 A HN 0.078 nan 8.150 nan 0.000 0.469 529 E N 1.083 121.334 120.200 0.084 0.000 2.130 529 E HA 0.178 4.528 4.350 -0.000 0.000 0.284 529 E C -0.599 176.087 176.600 0.143 0.000 1.018 529 E CA -0.245 56.226 56.400 0.120 0.000 0.817 529 E CB 0.951 30.767 29.700 0.194 0.000 1.078 529 E HN 0.331 nan 8.360 nan 0.000 0.396 530 D N 1.987 122.406 120.400 0.031 0.000 2.218 530 D HA -0.199 4.441 4.640 -0.000 0.000 0.204 530 D C 1.715 177.934 176.300 -0.134 0.000 0.976 530 D CA 1.060 55.049 54.000 -0.019 0.000 0.853 530 D CB -0.064 40.708 40.800 -0.047 0.000 0.939 530 D HN 0.471 nan 8.370 nan 0.000 0.481 531 R N -0.299 120.081 120.500 -0.199 0.000 2.299 531 R HA 0.001 4.341 4.340 -0.000 0.000 0.197 531 R C 0.515 176.563 176.300 -0.420 0.000 0.971 531 R CA 0.638 56.542 56.100 -0.326 0.000 1.030 531 R CB -0.422 29.630 30.300 -0.413 0.000 0.932 531 R HN 0.241 nan 8.270 nan 0.000 0.477 532 Y N 0.666 120.919 120.300 -0.078 0.000 2.751 532 Y HA 0.174 4.724 4.550 0.000 0.000 0.289 532 Y C 1.316 176.948 175.900 -0.447 0.000 1.110 532 Y CA -0.937 57.087 58.100 -0.127 0.000 1.251 532 Y CB 0.701 39.108 38.460 -0.087 0.000 1.178 532 Y HN -0.004 nan 8.280 nan 0.000 0.540 533 L N -0.020 120.883 121.223 -0.533 0.000 2.034 533 L HA -0.304 4.036 4.340 -0.000 0.000 0.217 533 L C 1.409 177.770 176.870 -0.849 0.000 1.077 533 L CA 2.242 56.466 54.840 -1.026 0.000 0.769 533 L CB -0.650 40.913 42.059 -0.827 0.000 0.890 533 L HN 0.380 nan 8.230 nan 0.000 0.435 534 Y N -1.323 118.836 120.300 -0.235 0.000 2.578 534 Y HA 0.010 4.560 4.550 -0.000 0.000 0.297 534 Y C 1.990 177.862 175.900 -0.047 0.000 1.176 534 Y CA 0.099 58.136 58.100 -0.103 0.000 1.315 534 Y CB -0.023 38.416 38.460 -0.035 0.000 1.031 534 Y HN 0.219 nan 8.280 nan 0.000 0.524 535 L N -1.650 119.591 121.223 0.030 0.000 2.477 535 L HA -0.029 4.311 4.340 -0.000 0.000 0.220 535 L C 1.787 178.708 176.870 0.085 0.000 1.106 535 L CA 0.358 55.242 54.840 0.074 0.000 0.851 535 L CB -0.370 41.716 42.059 0.045 0.000 0.994 535 L HN 0.389 nan 8.230 nan 0.000 0.462 536 H N -0.006 119.058 119.070 -0.009 0.000 2.319 536 H HA -0.182 4.374 4.556 -0.000 0.000 0.297 536 H C 2.491 177.805 175.328 -0.024 0.000 1.097 536 H CA 1.533 57.553 56.048 -0.046 0.000 1.285 536 H CB 0.087 29.814 29.762 -0.058 0.000 1.368 536 H HN 0.394 nan 8.280 nan 0.000 0.495 537 S N 1.172 116.954 115.700 0.137 0.000 2.402 537 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 537 S C 1.825 176.469 174.600 0.075 0.000 1.021 537 S CA 1.040 59.295 58.200 0.092 0.000 0.974 537 S CB -0.157 63.100 63.200 0.095 0.000 0.800 537 S HN 0.550 nan 8.310 nan 0.000 0.484 538 R N 0.641 121.192 120.500 0.086 0.000 2.334 538 R HA 0.399 4.739 4.340 -0.000 0.000 0.216 538 R C -0.593 175.754 176.300 0.078 0.000 0.905 538 R CA -0.068 56.081 56.100 0.082 0.000 1.064 538 R CB 0.027 30.387 30.300 0.101 0.000 1.046 538 R HN 0.260 nan 8.270 nan 0.000 0.508 539 V N 2.070 122.017 119.914 0.054 0.000 2.407 539 V HA 0.203 4.323 4.120 -0.000 0.000 0.291 539 V C -0.604 175.476 176.094 -0.023 0.000 1.018 539 V CA -0.747 61.574 62.300 0.034 0.000 0.842 539 V CB 1.700 33.526 31.823 0.005 0.000 0.996 539 V HN 0.176 nan 8.190 nan 0.000 0.426 540 Q N 2.439 122.226 119.800 -0.021 0.000 2.294 540 Q HA 0.429 4.769 4.340 -0.000 0.000 0.257 540 Q C -0.240 175.630 176.000 -0.218 0.000 0.955 540 Q CA -0.118 55.609 55.803 -0.126 0.000 0.936 540 Q CB 1.402 30.090 28.738 -0.084 0.000 1.188 540 Q HN 0.740 nan 8.270 nan 0.000 0.420 541 T N 3.444 117.801 114.554 -0.329 0.000 2.767 541 T HA 0.423 4.773 4.350 -0.000 0.000 0.284 541 T C -0.744 173.642 174.700 -0.523 0.000 0.973 541 T CA -0.315 61.592 62.100 -0.322 0.000 0.996 541 T CB 0.279 69.003 68.868 -0.240 0.000 0.927 541 T HN 0.263 nan 8.240 nan 0.000 0.456 542 F N 2.499 122.199 119.950 -0.417 0.000 2.375 542 F HA 0.441 4.968 4.527 0.000 0.000 0.361 542 F C 0.936 176.550 175.800 -0.310 0.000 1.117 542 F CA -1.057 56.722 58.000 -0.369 0.000 1.037 542 F CB 1.044 39.677 39.000 -0.612 0.000 1.192 542 F HN 0.220 nan 8.300 nan 0.000 0.452 543 R N 3.282 123.793 120.500 0.020 0.000 2.210 543 R HA 0.302 4.642 4.340 -0.000 0.000 0.338 543 R C -1.275 175.190 176.300 0.275 0.000 1.062 543 R CA -0.291 55.847 56.100 0.063 0.000 0.902 543 R CB 0.313 30.631 30.300 0.030 0.000 1.050 543 R HN 0.319 nan 8.270 nan 0.000 0.461 544 F N 3.044 123.039 119.950 0.075 0.000 2.335 544 F HA 0.219 4.746 4.527 0.000 0.000 0.365 544 F C 1.120 176.905 175.800 -0.025 0.000 1.122 544 F CA -0.876 57.129 58.000 0.007 0.000 1.151 544 F CB 1.127 40.161 39.000 0.058 0.000 1.282 544 F HN 0.503 nan 8.300 nan 0.000 0.513 545 E N 0.792 121.043 120.200 0.085 0.000 2.307 545 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 545 E C 0.337 176.898 176.600 -0.065 0.000 0.975 545 E CA 0.323 56.727 56.400 0.007 0.000 0.878 545 E CB 0.273 29.956 29.700 -0.028 0.000 0.845 545 E HN 0.438 nan 8.360 nan 0.000 0.488 546 Q N 2.432 122.114 119.800 -0.196 0.000 2.288 546 Q HA 0.225 4.565 4.340 -0.000 0.000 0.258 546 Q C -2.046 173.901 176.000 -0.088 0.000 0.957 546 Q CA -1.989 53.640 55.803 -0.290 0.000 0.919 546 Q CB 0.709 28.950 28.738 -0.827 0.000 1.185 546 Q HN 0.083 nan 8.270 nan 0.000 0.408 547 P HA 0.294 nan 4.420 nan 0.000 0.279 547 P C -0.556 176.849 177.300 0.177 0.000 1.282 547 P CA -0.443 62.713 63.100 0.093 0.000 0.788 547 P CB 0.794 32.531 31.700 0.063 0.000 1.139 548 C N -3.905 115.474 119.300 0.132 0.000 3.038 548 C HA 0.296 4.756 4.460 -0.000 0.000 0.379 548 C C 0.993 176.023 174.990 0.067 0.000 1.061 548 C CA -0.120 58.958 59.018 0.099 0.000 1.314 548 C CB -0.825 26.966 27.740 0.085 0.000 1.655 548 C HN 0.684 nan 8.230 nan 0.000 0.489 549 T N 1.832 116.415 114.554 0.049 0.000 3.000 549 T HA 0.230 4.580 4.350 -0.000 0.000 0.233 549 T C 0.639 175.353 174.700 0.023 0.000 1.036 549 T CA 2.055 64.177 62.100 0.036 0.000 1.333 549 T CB -0.540 68.347 68.868 0.031 0.000 1.048 549 T HN 1.133 nan 8.240 nan 0.000 0.425 557 F N 1.649 121.523 119.950 -0.127 0.000 2.518 557 F HA 0.476 5.003 4.527 -0.000 0.000 0.359 557 F C 0.259 175.936 175.800 -0.206 0.000 1.118 557 F CA 0.690 58.586 58.000 -0.173 0.000 1.287 557 F CB 0.395 39.274 39.000 -0.201 0.000 1.132 557 F HN 0.321 nan 8.300 nan 0.000 0.587 558 N N 5.769 123.965 118.700 -0.840 0.000 2.478 558 N HA 0.320 5.060 4.740 -0.000 0.000 0.291 558 N C -1.546 173.579 175.510 -0.641 0.000 1.090 558 N CA -0.519 52.201 53.050 -0.550 0.000 0.911 558 N CB 1.161 39.453 38.487 -0.325 0.000 1.546 558 N HN 0.476 nan 8.380 nan 0.000 0.500 559 I N 2.486 122.795 120.570 -0.435 0.000 2.325 559 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 559 I C 1.034 177.046 176.117 -0.176 0.000 1.019 559 I CA -0.506 60.586 61.300 -0.348 0.000 1.302 559 I CB 0.966 38.766 38.000 -0.333 0.000 1.401 559 I HN 0.537 nan 8.210 nan 0.000 0.485 560 T N 0.344 114.804 114.554 -0.157 0.000 2.862 560 T HA 0.207 4.557 4.350 -0.000 0.000 0.276 560 T C 0.795 175.577 174.700 0.136 0.000 0.974 560 T CA -0.640 61.447 62.100 -0.021 0.000 0.966 560 T CB 1.759 70.600 68.868 -0.045 0.000 1.072 560 T HN 0.443 nan 8.240 nan 0.000 0.538 561 D N 0.784 121.336 120.400 0.252 0.000 2.104 561 D HA -0.072 4.568 4.640 -0.000 0.000 0.194 561 D C 2.377 178.854 176.300 0.295 0.000 0.994 561 D CA 1.884 56.145 54.000 0.434 0.000 0.830 561 D CB -0.876 40.202 40.800 0.463 0.000 0.959 561 D HN 0.749 nan 8.370 nan 0.000 0.452 562 A N 1.086 124.015 122.820 0.182 0.000 1.948 562 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 562 A C 1.777 179.410 177.584 0.081 0.000 1.177 562 A CA 1.956 54.071 52.037 0.131 0.000 0.636 562 A CB -0.476 18.572 19.000 0.080 0.000 0.815 562 A HN 0.077 nan 8.150 nan 0.000 0.449 563 D N -1.097 119.299 120.400 -0.007 0.000 2.104 563 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 563 D C 1.686 177.931 176.300 -0.092 0.000 0.994 563 D CA 1.226 55.161 54.000 -0.108 0.000 0.830 563 D CB -0.471 40.147 40.800 -0.303 0.000 0.959 563 D HN 0.775 nan 8.370 nan 0.000 0.452 564 W N 1.539 122.787 121.300 -0.086 0.000 2.381 564 W HA -0.048 4.612 4.660 -0.000 0.000 0.301 564 W C 2.511 178.931 176.519 -0.166 0.000 1.205 564 W CA 0.515 57.714 57.345 -0.242 0.000 1.285 564 W CB -0.126 28.875 29.460 -0.764 0.000 1.133 564 W HN -0.064 nan 8.180 nan 0.000 0.521 565 K N 0.477 120.884 120.400 0.012 0.000 2.020 565 K HA -0.288 4.032 4.320 -0.000 0.000 0.212 565 K C 2.344 179.135 176.600 0.318 0.000 1.050 565 K CA 2.043 58.491 56.287 0.268 0.000 0.929 565 K CB -0.669 32.012 32.500 0.303 0.000 0.714 565 K HN 0.048 nan 8.250 nan 0.000 0.443 566 S N -0.102 115.754 115.700 0.260 0.000 2.359 566 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 566 S C 1.815 176.597 174.600 0.303 0.000 1.035 566 S CA 1.456 59.820 58.200 0.273 0.000 1.018 566 S CB -0.573 62.797 63.200 0.283 0.000 0.876 566 S HN 0.469 nan 8.310 nan 0.000 0.448 567 F N 0.984 121.048 119.950 0.190 0.000 2.069 567 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 567 F C 1.715 177.543 175.800 0.046 0.000 1.113 567 F CA 1.980 60.042 58.000 0.102 0.000 1.214 567 F CB -0.628 38.404 39.000 0.053 0.000 0.978 567 F HN 0.292 nan 8.300 nan 0.000 0.474 568 F N -0.472 119.727 119.950 0.415 0.000 2.206 568 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 568 F C 2.335 178.343 175.800 0.348 0.000 1.090 568 F CA 1.249 59.486 58.000 0.395 0.000 1.323 568 F CB -1.020 38.341 39.000 0.602 0.000 1.028 568 F HN -0.204 nan 8.300 nan 0.000 0.492 569 V N 0.090 120.248 119.914 0.406 0.000 2.295 569 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 569 V C 2.594 178.741 176.094 0.088 0.000 1.049 569 V CA 1.928 64.348 62.300 0.200 0.000 1.024 569 V CB -0.503 31.390 31.823 0.117 0.000 0.648 569 V HN 0.246 nan 8.190 nan 0.000 0.447 570 R N -0.534 119.939 120.500 -0.045 0.000 2.115 570 R HA 0.006 4.346 4.340 -0.000 0.000 0.230 570 R C 1.490 177.628 176.300 -0.270 0.000 1.111 570 R CA 1.083 57.042 56.100 -0.233 0.000 0.976 570 R CB -0.025 29.942 30.300 -0.555 0.000 0.870 570 R HN 0.432 nan 8.270 nan 0.000 0.445 571 L N 0.050 121.092 121.223 -0.301 0.000 2.928 571 L HA 0.080 4.420 4.340 -0.000 0.000 0.246 571 L C 1.370 178.189 176.870 -0.085 0.000 1.239 571 L CA -0.500 54.141 54.840 -0.333 0.000 1.035 571 L CB -0.018 41.623 42.059 -0.696 0.000 1.360 571 L HN 0.341 nan 8.230 nan 0.000 0.529 572 W N 1.592 122.829 121.300 -0.105 0.000 2.335 572 W HA -0.184 4.476 4.660 0.000 0.000 0.311 572 W C 1.752 178.262 176.519 -0.016 0.000 1.213 572 W CA 1.984 59.332 57.345 0.005 0.000 1.274 572 W CB 0.051 29.529 29.460 0.031 0.000 1.148 572 W HN 0.365 nan 8.180 nan 0.000 0.498 573 G N 0.611 109.483 108.800 0.119 0.000 2.511 573 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 573 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 573 G C 1.548 176.411 174.900 -0.063 0.000 1.218 573 G CA 1.046 46.158 45.100 0.020 0.000 0.788 573 G HN 0.212 nan 8.290 nan 0.000 0.560 574 R N -0.200 120.246 120.500 -0.091 0.000 2.249 574 R HA 0.069 4.409 4.340 -0.000 0.000 0.230 574 R C 2.139 178.370 176.300 -0.116 0.000 1.121 574 R CA 0.479 56.515 56.100 -0.107 0.000 0.997 574 R CB -0.259 29.959 30.300 -0.136 0.000 0.867 574 R HN 0.348 nan 8.270 nan 0.000 0.465 575 L N -0.320 120.818 121.223 -0.140 0.000 2.607 575 L HA 0.083 4.423 4.340 -0.000 0.000 0.228 575 L C -0.075 176.714 176.870 -0.135 0.000 1.123 575 L CA -0.073 54.691 54.840 -0.127 0.000 0.890 575 L CB 0.072 42.061 42.059 -0.117 0.000 1.103 575 L HN 0.112 nan 8.230 nan 0.000 0.468 576 D N 0.512 120.823 120.400 -0.149 0.000 2.716 576 D HA -0.202 4.438 4.640 -0.000 0.000 0.239 576 D C 0.083 176.251 176.300 -0.220 0.000 1.125 576 D CA 0.505 54.422 54.000 -0.139 0.000 0.681 576 D CB -1.017 39.733 40.800 -0.083 0.000 1.070 576 D HN 0.196 nan 8.370 nan 0.000 0.432 577 L N 0.862 121.831 121.223 -0.423 0.000 3.034 577 L HA 0.359 4.699 4.340 -0.000 0.000 0.245 577 L C 1.052 177.669 176.870 -0.422 0.000 1.295 577 L CA -0.412 54.022 54.840 -0.676 0.000 1.068 577 L CB -0.366 40.831 42.059 -1.438 0.000 1.426 577 L HN 0.299 nan 8.230 nan 0.000 0.531 578 I N -5.123 115.392 120.570 -0.091 0.000 3.654 578 I HA 0.683 4.853 4.170 -0.000 0.000 0.278 578 I C -0.767 175.396 176.117 0.077 0.000 1.193 578 I CA -0.885 60.491 61.300 0.127 0.000 1.087 578 I CB 1.234 39.337 38.000 0.172 0.000 1.372 578 I HN -0.201 nan 8.210 nan 0.000 0.507 579 D N 0.000 120.455 120.400 0.091 0.000 6.856 579 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 579 D CA 0.000 54.036 54.000 0.060 0.000 0.868 579 D CB 0.000 40.840 40.800 0.067 0.000 0.688 579 D HN 0.000 nan 8.370 nan 0.000 0.683