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_H 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 TFRFEQPCTX DATA SEQUENCE XXXXXPFNIT DADWKSFFVR LWGRLDLI 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 0.000 174.723 174.700 0.039 0.000 1.109 301 T CA 0.000 62.138 62.100 0.062 0.000 1.349 301 T CB 0.000 68.962 68.868 0.157 0.000 0.612 302 L N 4.759 125.990 121.223 0.013 0.000 2.313 302 L HA 0.580 4.920 4.340 -0.000 0.000 0.283 302 L C 0.548 177.424 176.870 0.011 0.000 1.013 302 L CA -0.834 54.011 54.840 0.008 0.000 0.816 302 L CB 1.549 43.605 42.059 -0.006 0.000 1.236 302 L HN 0.679 nan 8.230 nan 0.000 0.419 303 N N 1.594 120.306 118.700 0.020 0.000 2.235 303 N HA 0.125 4.865 4.740 -0.000 0.000 0.231 303 N C 0.060 175.567 175.510 -0.005 0.000 1.177 303 N CA -0.111 52.954 53.050 0.025 0.000 0.874 303 N CB 1.612 40.127 38.487 0.046 0.000 1.097 303 N HN 0.650 nan 8.380 nan 0.000 0.518 304 E N 0.467 120.660 120.200 -0.011 0.000 3.055 304 E HA 0.470 4.820 4.350 -0.000 0.000 0.224 304 E C -0.518 176.065 176.600 -0.027 0.000 0.662 304 E CA -0.394 55.992 56.400 -0.024 0.000 1.557 304 E CB 1.222 30.911 29.700 -0.017 0.000 1.888 304 E HN -0.074 nan 8.360 nan 0.000 0.399 311 F N 3.525 123.490 119.950 0.026 0.000 2.504 311 F HA 0.219 4.745 4.527 -0.000 0.000 0.369 311 F C 0.095 175.924 175.800 0.048 0.000 1.082 311 F CA 0.147 58.168 58.000 0.035 0.000 1.216 311 F CB 0.542 39.544 39.000 0.002 0.000 1.108 311 F HN 0.524 nan 8.300 nan 0.000 0.554 312 D N 5.621 125.631 120.400 -0.650 0.000 2.349 312 D HA 0.113 4.753 4.640 -0.000 0.000 0.232 312 D C 0.629 176.387 176.300 -0.904 0.000 1.071 312 D CA -0.442 53.229 54.000 -0.548 0.000 0.832 312 D CB 0.570 41.222 40.800 -0.246 0.000 1.086 312 D HN 0.441 nan 8.370 nan 0.000 0.504 313 F N 3.697 123.199 119.950 -0.747 0.000 2.095 313 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 313 F C 2.110 177.776 175.800 -0.224 0.000 1.104 313 F CA 2.201 59.940 58.000 -0.435 0.000 1.232 313 F CB -0.491 38.496 39.000 -0.022 0.000 0.987 313 F HN 0.525 nan 8.300 nan 0.000 0.475 314 G N -0.953 107.736 108.800 -0.184 0.000 2.469 314 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 314 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 314 G C 1.598 176.378 174.900 -0.200 0.000 1.136 314 G CA 1.566 46.555 45.100 -0.184 0.000 0.759 314 G HN 0.433 nan 8.290 nan 0.000 0.562 315 T N 0.689 115.125 114.554 -0.197 0.000 2.777 315 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 315 T C 2.261 176.922 174.700 -0.064 0.000 1.040 315 T CA 1.327 63.370 62.100 -0.095 0.000 1.141 315 T CB -0.199 68.626 68.868 -0.072 0.000 0.868 315 T HN 0.316 nan 8.240 nan 0.000 0.444 316 M N 1.459 120.916 119.600 -0.239 0.000 2.080 316 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 316 M C 2.097 178.283 176.300 -0.189 0.000 1.068 316 M CA 1.686 56.755 55.300 -0.386 0.000 1.109 316 M CB -0.420 31.840 32.600 -0.568 0.000 1.342 316 M HN 0.100 nan 8.290 nan 0.000 0.405 317 V N 0.448 120.168 119.914 -0.323 0.000 2.295 317 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 317 V C 2.376 178.507 176.094 0.061 0.000 1.049 317 V CA 2.233 64.436 62.300 -0.163 0.000 1.024 317 V CB -1.328 30.350 31.823 -0.242 0.000 0.648 317 V HN 0.579 nan 8.190 nan 0.000 0.447 318 Q N -0.245 119.578 119.800 0.038 0.000 2.045 318 Q HA -0.285 4.055 4.340 -0.000 0.000 0.206 318 Q C 1.901 178.029 176.000 0.215 0.000 0.991 318 Q CA 2.800 58.660 55.803 0.096 0.000 0.851 318 Q CB -0.684 28.086 28.738 0.054 0.000 0.911 318 Q HN 0.727 nan 8.270 nan 0.000 0.418 319 W N 0.342 121.670 121.300 0.047 0.000 2.315 319 W HA -0.265 4.395 4.660 -0.000 0.000 0.323 319 W C 2.170 178.759 176.519 0.118 0.000 1.233 319 W CA 2.955 60.371 57.345 0.118 0.000 1.267 319 W CB -0.920 28.616 29.460 0.126 0.000 1.160 319 W HN 0.226 nan 8.180 nan 0.000 0.474 320 A N -0.559 122.371 122.820 0.184 0.000 1.917 320 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 320 A C 1.936 179.444 177.584 -0.127 0.000 1.182 320 A CA 1.919 53.905 52.037 -0.086 0.000 0.633 320 A CB -1.733 17.385 19.000 0.196 0.000 0.819 320 A HN 0.690 nan 8.150 nan 0.000 0.448 321 Y N 1.149 121.408 120.300 -0.069 0.000 2.145 321 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 321 Y C 1.873 177.679 175.900 -0.157 0.000 1.145 321 Y CA 2.087 60.149 58.100 -0.063 0.000 1.148 321 Y CB -0.200 38.250 38.460 -0.017 0.000 0.981 321 Y HN 0.360 nan 8.280 nan 0.000 0.507 322 D N -0.834 119.494 120.400 -0.120 0.000 2.123 322 D HA -0.199 4.440 4.640 -0.000 0.000 0.196 322 D C 1.653 177.630 176.300 -0.538 0.000 0.992 322 D CA 1.816 55.652 54.000 -0.274 0.000 0.833 322 D CB -0.561 40.162 40.800 -0.129 0.000 0.954 322 D HN 0.598 nan 8.370 nan 0.000 0.455 323 H N 0.094 118.688 119.070 -0.794 0.000 2.539 323 H HA 0.100 4.656 4.556 -0.000 0.000 0.267 323 H C 0.380 175.096 175.328 -1.019 0.000 0.982 323 H CA 0.181 55.553 56.048 -1.126 0.000 1.146 323 H CB 0.555 29.076 29.762 -2.068 0.000 1.382 323 H HN -0.139 nan 8.280 nan 0.000 0.577 324 K N -0.091 119.964 120.400 -0.575 0.000 3.088 324 K HA -0.217 4.103 4.320 -0.000 0.000 0.273 324 K C -0.956 175.567 176.600 -0.128 0.000 1.111 324 K CA 0.459 56.536 56.287 -0.350 0.000 0.803 324 K CB -2.744 29.587 32.500 -0.282 0.000 1.226 324 K HN 0.538 nan 8.250 nan 0.000 0.485 325 Y N -0.617 119.592 120.300 -0.152 0.000 2.486 325 Y HA 0.291 4.841 4.550 -0.000 0.000 0.348 325 Y C 1.462 177.348 175.900 -0.025 0.000 1.000 325 Y CA -0.307 57.734 58.100 -0.099 0.000 1.253 325 Y CB 0.902 39.250 38.460 -0.187 0.000 1.140 325 Y HN 0.186 nan 8.280 nan 0.000 0.526 326 A N 2.282 125.200 122.820 0.165 0.000 2.469 326 A HA 0.129 4.449 4.320 -0.000 0.000 0.245 326 A C 0.252 177.902 177.584 0.110 0.000 1.221 326 A CA -0.072 52.038 52.037 0.122 0.000 0.946 326 A CB 0.446 19.500 19.000 0.091 0.000 1.049 326 A HN 0.535 nan 8.150 nan 0.000 0.529 327 E N 0.636 120.899 120.200 0.105 0.000 2.129 327 E HA 0.272 4.621 4.350 -0.000 0.000 0.268 327 E C 0.147 176.798 176.600 0.085 0.000 0.900 327 E CA -0.242 56.206 56.400 0.080 0.000 0.755 327 E CB 1.042 30.776 29.700 0.057 0.000 1.117 327 E HN 0.433 nan 8.360 nan 0.000 0.410 328 E N 1.487 121.740 120.200 0.089 0.000 2.113 328 E HA -0.280 4.070 4.350 -0.000 0.000 0.210 328 E C 1.547 178.207 176.600 0.100 0.000 1.040 328 E CA 2.492 58.953 56.400 0.102 0.000 0.847 328 E CB 0.170 29.925 29.700 0.091 0.000 0.755 328 E HN 0.468 nan 8.360 nan 0.000 0.459 329 S N 0.856 116.601 115.700 0.075 0.000 2.351 329 S HA -0.264 4.206 4.470 -0.000 0.000 0.220 329 S C 1.899 176.553 174.600 0.090 0.000 1.035 329 S CA 1.611 59.853 58.200 0.069 0.000 1.031 329 S CB -0.374 62.842 63.200 0.028 0.000 0.928 329 S HN 0.195 nan 8.310 nan 0.000 0.433 330 K N 1.357 121.785 120.400 0.047 0.000 2.020 330 K HA -0.110 4.210 4.320 -0.000 0.000 0.212 330 K C 2.080 178.697 176.600 0.029 0.000 1.050 330 K CA 1.644 57.929 56.287 -0.003 0.000 0.929 330 K CB -0.504 31.919 32.500 -0.129 0.000 0.714 330 K HN 0.343 nan 8.250 nan 0.000 0.443 331 I N 0.981 121.604 120.570 0.089 0.000 2.113 331 I HA -0.359 3.811 4.170 -0.000 0.000 0.242 331 I C 2.533 178.769 176.117 0.198 0.000 1.064 331 I CA 1.508 62.953 61.300 0.242 0.000 1.320 331 I CB -0.571 37.565 38.000 0.225 0.000 1.028 331 I HN 0.356 nan 8.210 nan 0.000 0.406 332 A N 0.117 123.030 122.820 0.155 0.000 1.865 332 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 332 A C 2.331 180.028 177.584 0.189 0.000 1.191 332 A CA 2.068 54.206 52.037 0.169 0.000 0.623 332 A CB -1.160 17.970 19.000 0.217 0.000 0.826 332 A HN 0.553 nan 8.150 nan 0.000 0.444 333 Y N 0.210 120.554 120.300 0.072 0.000 2.220 333 Y HA -0.076 4.474 4.550 -0.000 0.000 0.291 333 Y C 2.278 178.210 175.900 0.053 0.000 1.129 333 Y CA 2.107 60.239 58.100 0.054 0.000 1.161 333 Y CB -0.252 38.223 38.460 0.025 0.000 0.997 333 Y HN 0.362 nan 8.280 nan 0.000 0.522 334 E N -0.974 119.231 120.200 0.009 0.000 2.152 334 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 334 E C 1.836 178.470 176.600 0.057 0.000 0.983 334 E CA 1.081 57.489 56.400 0.014 0.000 0.818 334 E CB -0.616 29.150 29.700 0.109 0.000 0.758 334 E HN 0.591 nan 8.360 nan 0.000 0.467 335 Y N 0.024 120.157 120.300 -0.278 0.000 2.220 335 Y HA 0.041 4.591 4.550 -0.000 0.000 0.291 335 Y C 2.059 177.685 175.900 -0.456 0.000 1.129 335 Y CA 1.273 58.900 58.100 -0.788 0.000 1.161 335 Y CB -0.574 37.241 38.460 -1.074 0.000 0.997 335 Y HN 0.096 nan 8.280 nan 0.000 0.522 336 A N -0.223 122.484 122.820 -0.189 0.000 2.024 336 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 336 A C 2.235 179.693 177.584 -0.211 0.000 1.164 336 A CA 1.693 53.663 52.037 -0.113 0.000 0.643 336 A CB -1.001 18.014 19.000 0.024 0.000 0.806 336 A HN 0.536 nan 8.150 nan 0.000 0.451 337 L N -1.136 119.914 121.223 -0.289 0.000 2.068 337 L HA -0.091 4.249 4.340 -0.000 0.000 0.204 337 L C 2.956 179.696 176.870 -0.217 0.000 1.076 337 L CA 0.866 55.554 54.840 -0.252 0.000 0.753 337 L CB -0.475 41.414 42.059 -0.283 0.000 0.910 337 L HN 0.387 nan 8.230 nan 0.000 0.439 338 A N 0.119 122.765 122.820 -0.290 0.000 2.186 338 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 338 A C 2.391 179.769 177.584 -0.344 0.000 1.159 338 A CA 1.415 53.260 52.037 -0.321 0.000 0.680 338 A CB -0.601 18.081 19.000 -0.530 0.000 0.787 338 A HN 0.428 nan 8.150 nan 0.000 0.467 339 A N -0.532 122.091 122.820 -0.330 0.000 2.067 339 A HA 0.157 4.477 4.320 -0.000 0.000 0.219 339 A C 2.252 179.749 177.584 -0.145 0.000 1.158 339 A CA 1.552 53.444 52.037 -0.243 0.000 0.661 339 A CB -1.027 17.870 19.000 -0.170 0.000 0.801 339 A HN 0.705 nan 8.150 nan 0.000 0.452 340 G N -1.268 107.461 108.800 -0.119 0.000 2.443 340 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.219 340 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.219 340 G C 1.285 176.146 174.900 -0.065 0.000 1.131 340 G CA 1.457 46.512 45.100 -0.075 0.000 0.775 340 G HN 0.739 nan 8.290 nan 0.000 0.547 341 S N -0.882 114.769 115.700 -0.081 0.000 3.009 341 S HA 0.268 4.737 4.470 -0.000 0.000 0.254 341 S C -1.087 173.471 174.600 -0.071 0.000 1.004 341 S CA -0.301 57.865 58.200 -0.057 0.000 1.119 341 S CB 0.470 63.648 63.200 -0.036 0.000 1.075 341 S HN 0.150 nan 8.310 nan 0.000 0.618 342 D N 0.794 121.126 120.400 -0.114 0.000 2.613 342 D HA 0.295 4.934 4.640 -0.000 0.000 0.230 342 D C 0.972 177.198 176.300 -0.124 0.000 1.365 342 D CA 0.017 53.936 54.000 -0.136 0.000 0.976 342 D CB 1.801 42.450 40.800 -0.252 0.000 1.415 342 D HN 0.101 nan 8.370 nan 0.000 0.589 343 S N 3.189 118.854 115.700 -0.060 0.000 2.419 343 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 343 S C 1.557 176.164 174.600 0.011 0.000 1.016 343 S CA 1.053 59.239 58.200 -0.023 0.000 0.974 343 S CB -0.078 63.120 63.200 -0.004 0.000 0.786 343 S HN 0.454 nan 8.310 nan 0.000 0.492 344 N N 2.196 120.902 118.700 0.010 0.000 2.250 344 N HA 0.146 4.886 4.740 -0.000 0.000 0.181 344 N C 1.761 177.390 175.510 0.198 0.000 1.017 344 N CA 1.288 54.410 53.050 0.120 0.000 0.866 344 N CB -0.654 37.893 38.487 0.100 0.000 0.985 344 N HN 0.484 nan 8.380 nan 0.000 0.429 345 A N 0.473 123.184 122.820 -0.181 0.000 1.930 345 A HA -0.064 4.255 4.320 -0.000 0.000 0.217 345 A C 2.252 179.796 177.584 -0.066 0.000 1.175 345 A CA 1.072 52.818 52.037 -0.486 0.000 0.627 345 A CB -0.569 17.740 19.000 -1.153 0.000 0.815 345 A HN 0.324 nan 8.150 nan 0.000 0.443 346 R N -0.445 120.019 120.500 -0.060 0.000 2.080 346 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 346 R C 2.347 178.679 176.300 0.053 0.000 1.137 346 R CA 1.497 57.593 56.100 -0.008 0.000 0.943 346 R CB -0.399 29.888 30.300 -0.022 0.000 0.846 346 R HN 0.458 nan 8.270 nan 0.000 0.431 347 A N 0.129 123.017 122.820 0.113 0.000 1.972 347 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 347 A C 1.950 179.599 177.584 0.110 0.000 1.169 347 A CA 1.240 53.364 52.037 0.144 0.000 0.635 347 A CB -0.748 18.387 19.000 0.224 0.000 0.810 347 A HN 0.565 nan 8.150 nan 0.000 0.446 348 F N 0.602 120.552 119.950 0.001 0.000 2.171 348 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 348 F C 1.601 177.249 175.800 -0.254 0.000 1.090 348 F CA 1.702 59.488 58.000 -0.357 0.000 1.293 348 F CB -0.173 38.791 39.000 -0.059 0.000 1.013 348 F HN 0.132 nan 8.300 nan 0.000 0.486 349 L N -0.133 120.986 121.223 -0.173 0.000 2.478 349 L HA 0.052 4.392 4.340 -0.000 0.000 0.223 349 L C 2.526 179.265 176.870 -0.219 0.000 1.140 349 L CA 0.621 55.311 54.840 -0.250 0.000 0.842 349 L CB -0.904 41.129 42.059 -0.045 0.000 0.953 349 L HN 0.252 nan 8.230 nan 0.000 0.452 350 A N -0.764 121.955 122.820 -0.169 0.000 2.021 350 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 350 A C 1.486 178.981 177.584 -0.149 0.000 1.163 350 A CA 0.890 52.856 52.037 -0.118 0.000 0.676 350 A CB -0.344 18.623 19.000 -0.055 0.000 0.818 350 A HN 0.322 nan 8.150 nan 0.000 0.453 351 T N -0.637 113.774 114.554 -0.238 0.000 2.907 351 T HA 0.135 4.485 4.350 -0.000 0.000 0.298 351 T C 0.597 175.173 174.700 -0.207 0.000 1.017 351 T CA -0.326 61.650 62.100 -0.207 0.000 1.118 351 T CB 0.235 68.959 68.868 -0.239 0.000 0.948 351 T HN 0.315 nan 8.240 nan 0.000 0.531 352 N N 2.153 120.783 118.700 -0.116 0.000 2.398 352 N HA 0.014 4.754 4.740 -0.000 0.000 0.188 352 N C 0.839 176.292 175.510 -0.096 0.000 1.122 352 N CA 0.328 53.317 53.050 -0.101 0.000 0.866 352 N CB 0.344 38.792 38.487 -0.065 0.000 0.970 352 N HN 0.722 nan 8.380 nan 0.000 0.462 353 S N -0.175 115.478 115.700 -0.079 0.000 2.602 353 S HA 0.068 4.538 4.470 -0.000 0.000 0.240 353 S C 1.464 176.019 174.600 -0.075 0.000 0.992 353 S CA -0.543 57.597 58.200 -0.100 0.000 0.971 353 S CB 0.224 63.347 63.200 -0.129 0.000 0.855 353 S HN 0.264 nan 8.310 nan 0.000 0.481 354 Q N 1.992 121.730 119.800 -0.103 0.000 2.152 354 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 354 Q C 2.178 178.212 176.000 0.057 0.000 0.985 354 Q CA 1.598 57.294 55.803 -0.179 0.000 0.863 354 Q CB -0.873 27.379 28.738 -0.811 0.000 0.904 354 Q HN 0.627 nan 8.270 nan 0.000 0.422 355 A N 2.180 124.995 122.820 -0.008 0.000 1.908 355 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 355 A C 2.178 179.781 177.584 0.033 0.000 1.181 355 A CA 2.027 54.084 52.037 0.035 0.000 0.627 355 A CB -0.550 18.444 19.000 -0.009 0.000 0.818 355 A HN 0.404 nan 8.150 nan 0.000 0.445 356 K N -0.876 119.484 120.400 -0.067 0.000 2.057 356 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 356 K C 1.877 178.437 176.600 -0.067 0.000 1.050 356 K CA 1.821 58.028 56.287 -0.133 0.000 0.935 356 K CB -0.491 31.849 32.500 -0.268 0.000 0.715 356 K HN 0.609 nan 8.250 nan 0.000 0.439 357 H N -0.030 119.122 119.070 0.137 0.000 2.353 357 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 357 H C 2.192 177.761 175.328 0.401 0.000 1.090 357 H CA 1.780 58.030 56.048 0.336 0.000 1.327 357 H CB -0.267 29.767 29.762 0.454 0.000 1.383 357 H HN 0.068 nan 8.280 nan 0.000 0.508 358 V N 1.383 121.555 119.914 0.430 0.000 2.343 358 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 358 V C 2.665 178.894 176.094 0.225 0.000 1.051 358 V CA 1.833 64.313 62.300 0.301 0.000 1.036 358 V CB -0.421 31.563 31.823 0.268 0.000 0.654 358 V HN 0.333 nan 8.190 nan 0.000 0.451 359 K N 0.060 120.562 120.400 0.170 0.000 2.009 359 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 359 K C 1.878 178.560 176.600 0.137 0.000 1.049 359 K CA 2.201 58.554 56.287 0.111 0.000 0.929 359 K CB -0.315 32.211 32.500 0.043 0.000 0.714 359 K HN 0.407 nan 8.250 nan 0.000 0.440 360 D N 0.499 120.993 120.400 0.156 0.000 2.178 360 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 360 D C 1.962 178.510 176.300 0.412 0.000 0.980 360 D CA 0.814 54.923 54.000 0.183 0.000 0.842 360 D CB -0.578 40.216 40.800 -0.010 0.000 0.948 360 D HN 0.292 nan 8.370 nan 0.000 0.472 361 C N 0.854 120.446 119.300 0.487 0.000 2.436 361 C HA -0.045 4.415 4.460 -0.000 0.000 0.277 361 C C 2.883 177.984 174.990 0.184 0.000 1.241 361 C CA 1.430 60.623 59.018 0.293 0.000 1.721 361 C CB -1.078 26.766 27.740 0.173 0.000 2.043 361 C HN 0.353 nan 8.230 nan 0.000 0.472 362 A N 0.060 122.986 122.820 0.177 0.000 1.917 362 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 362 A C 2.262 179.935 177.584 0.148 0.000 1.182 362 A CA 2.887 55.013 52.037 0.148 0.000 0.633 362 A CB -1.429 17.649 19.000 0.131 0.000 0.819 362 A HN 0.691 nan 8.150 nan 0.000 0.448 363 T N -0.575 114.071 114.554 0.152 0.000 2.652 363 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 363 T C 1.915 176.732 174.700 0.196 0.000 1.039 363 T CA 1.963 64.174 62.100 0.185 0.000 1.153 363 T CB -0.314 68.627 68.868 0.123 0.000 0.863 363 T HN 0.334 nan 8.240 nan 0.000 0.428 364 M N 1.048 120.662 119.600 0.023 0.000 2.065 364 M HA -0.053 4.427 4.480 -0.000 0.000 0.259 364 M C 2.295 178.493 176.300 -0.170 0.000 1.069 364 M CA 1.252 56.433 55.300 -0.198 0.000 1.110 364 M CB -0.835 31.729 32.600 -0.059 0.000 1.328 364 M HN 0.096 nan 8.290 nan 0.000 0.405 365 V N -0.216 119.741 119.914 0.071 0.000 2.295 365 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 365 V C 2.351 178.563 176.094 0.197 0.000 1.049 365 V CA 1.995 64.427 62.300 0.220 0.000 1.024 365 V CB -0.805 31.147 31.823 0.215 0.000 0.648 365 V HN 0.438 nan 8.190 nan 0.000 0.447 366 R N -1.007 119.586 120.500 0.155 0.000 2.103 366 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 366 R C 2.326 178.685 176.300 0.100 0.000 1.142 366 R CA 1.875 58.047 56.100 0.120 0.000 0.960 366 R CB -0.553 29.805 30.300 0.097 0.000 0.858 366 R HN 0.666 nan 8.270 nan 0.000 0.439 367 H N -0.865 118.172 119.070 -0.053 0.000 2.290 367 H HA -0.191 4.365 4.556 -0.000 0.000 0.298 367 H C 2.045 177.368 175.328 -0.008 0.000 1.087 367 H CA 2.109 58.098 56.048 -0.098 0.000 1.291 367 H CB -0.287 29.319 29.762 -0.260 0.000 1.369 367 H HN 0.365 nan 8.280 nan 0.000 0.492 368 Y N 0.818 121.247 120.300 0.215 0.000 2.114 368 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 368 Y C 2.969 178.966 175.900 0.160 0.000 1.143 368 Y CA 0.304 58.493 58.100 0.148 0.000 1.135 368 Y CB -0.280 38.253 38.460 0.121 0.000 0.980 368 Y HN 0.027 nan 8.280 nan 0.000 0.499 369 L N -0.039 121.394 121.223 0.350 0.000 2.042 369 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 369 L C 2.656 179.607 176.870 0.136 0.000 1.076 369 L CA 1.560 56.533 54.840 0.221 0.000 0.749 369 L CB -0.564 41.583 42.059 0.145 0.000 0.893 369 L HN 0.221 nan 8.230 nan 0.000 0.432 370 R N 0.452 121.010 120.500 0.096 0.000 2.083 370 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 370 R C 2.313 178.640 176.300 0.045 0.000 1.137 370 R CA 1.669 57.791 56.100 0.036 0.000 0.951 370 R CB -0.304 29.986 30.300 -0.017 0.000 0.851 370 R HN 0.329 nan 8.270 nan 0.000 0.434 371 A N 0.515 123.382 122.820 0.080 0.000 1.969 371 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 371 A C 2.010 179.642 177.584 0.080 0.000 1.169 371 A CA 1.592 53.676 52.037 0.078 0.000 0.635 371 A CB -0.475 18.599 19.000 0.123 0.000 0.810 371 A HN 0.637 nan 8.150 nan 0.000 0.445 372 E N -0.939 119.327 120.200 0.110 0.000 2.046 372 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 372 E C 1.940 178.593 176.600 0.089 0.000 0.982 372 E CA 1.483 57.947 56.400 0.106 0.000 0.800 372 E CB -0.084 29.709 29.700 0.154 0.000 0.756 372 E HN 0.493 nan 8.360 nan 0.000 0.449 373 T N 0.960 115.564 114.554 0.083 0.000 2.777 373 T HA -0.108 4.241 4.350 -0.000 0.000 0.266 373 T C 1.733 176.417 174.700 -0.027 0.000 1.040 373 T CA 0.923 63.062 62.100 0.065 0.000 1.141 373 T CB -0.060 68.833 68.868 0.042 0.000 0.868 373 T HN 0.143 nan 8.240 nan 0.000 0.444 374 Q N 0.689 120.471 119.800 -0.029 0.000 2.224 374 Q HA 0.096 4.436 4.340 -0.000 0.000 0.203 374 Q C 2.562 178.544 176.000 -0.031 0.000 0.970 374 Q CA 1.161 56.931 55.803 -0.054 0.000 0.865 374 Q CB -0.507 28.208 28.738 -0.039 0.000 0.922 374 Q HN 0.565 nan 8.270 nan 0.000 0.445 375 A N 0.490 123.312 122.820 0.005 0.000 2.014 375 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 375 A C 1.161 178.758 177.584 0.021 0.000 1.163 375 A CA 0.345 52.391 52.037 0.016 0.000 0.652 375 A CB -0.229 18.790 19.000 0.032 0.000 0.808 375 A HN 0.239 nan 8.150 nan 0.000 0.449 376 L N 1.589 122.834 121.223 0.036 0.000 2.305 376 L HA 0.260 4.600 4.340 -0.000 0.000 0.281 376 L C 0.831 177.726 176.870 0.042 0.000 1.085 376 L CA -0.570 54.309 54.840 0.064 0.000 0.813 376 L CB 1.262 43.404 42.059 0.139 0.000 1.157 376 L HN 0.360 nan 8.230 nan 0.000 0.436 377 S N 2.205 117.933 115.700 0.047 0.000 2.584 377 S HA 0.040 4.510 4.470 -0.000 0.000 0.270 377 S C 0.955 175.592 174.600 0.060 0.000 1.346 377 S CA -0.636 57.582 58.200 0.029 0.000 1.018 377 S CB 0.929 64.150 63.200 0.035 0.000 0.899 377 S HN 0.692 nan 8.310 nan 0.000 0.542 378 M N 2.226 121.838 119.600 0.019 0.000 2.106 378 M HA 0.025 4.505 4.480 -0.000 0.000 0.259 378 M C -1.399 174.959 176.300 0.097 0.000 1.068 378 M CA 1.445 56.770 55.300 0.042 0.000 1.100 378 M CB -1.886 30.697 32.600 -0.029 0.000 1.351 378 M HN 0.558 nan 8.290 nan 0.000 0.404 379 P HA -0.114 nan 4.420 nan 0.000 0.213 379 P C 1.259 178.743 177.300 0.307 0.000 1.170 379 P CA 2.463 65.645 63.100 0.138 0.000 0.898 379 P CB -0.438 31.348 31.700 0.143 0.000 0.787 380 A N -1.668 121.285 122.820 0.222 0.000 1.978 380 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 380 A C 2.331 180.002 177.584 0.145 0.000 1.170 380 A CA 1.734 53.876 52.037 0.175 0.000 0.636 380 A CB -1.945 17.128 19.000 0.123 0.000 0.810 380 A HN 0.194 nan 8.150 nan 0.000 0.448 381 Y N 0.188 120.508 120.300 0.033 0.000 2.163 381 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 381 Y C 2.003 177.877 175.900 -0.044 0.000 1.136 381 Y CA 1.730 59.816 58.100 -0.024 0.000 1.147 381 Y CB -0.258 38.169 38.460 -0.055 0.000 0.987 381 Y HN 0.254 nan 8.280 nan 0.000 0.509 382 I N 0.195 120.769 120.570 0.006 0.000 2.226 382 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 382 I C 2.523 178.646 176.117 0.010 0.000 1.100 382 I CA 1.520 62.767 61.300 -0.087 0.000 1.374 382 I CB -0.426 37.579 38.000 0.009 0.000 1.057 382 I HN 0.164 nan 8.210 nan 0.000 0.413 383 K N 1.114 121.618 120.400 0.175 0.000 2.015 383 K HA -0.285 4.035 4.320 -0.000 0.000 0.216 383 K C 2.191 178.751 176.600 -0.066 0.000 1.052 383 K CA 2.081 58.403 56.287 0.058 0.000 0.937 383 K CB -0.273 32.264 32.500 0.062 0.000 0.719 383 K HN 0.330 nan 8.250 nan 0.000 0.446 384 A N 1.149 123.890 122.820 -0.133 0.000 1.978 384 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 384 A C 1.988 179.399 177.584 -0.289 0.000 1.170 384 A CA 1.440 53.360 52.037 -0.196 0.000 0.636 384 A CB -0.432 18.441 19.000 -0.213 0.000 0.810 384 A HN 0.238 nan 8.150 nan 0.000 0.448 385 R N -0.623 119.604 120.500 -0.456 0.000 2.090 385 R HA -0.061 4.279 4.340 -0.000 0.000 0.228 385 R C 2.188 178.274 176.300 -0.357 0.000 1.110 385 R CA 1.350 57.074 56.100 -0.627 0.000 0.973 385 R CB -1.636 28.003 30.300 -1.102 0.000 0.869 385 R HN 0.620 nan 8.270 nan 0.000 0.440 386 C N 1.070 120.340 119.300 -0.049 0.000 2.429 386 C HA -0.037 4.423 4.460 -0.000 0.000 0.277 386 C C 2.673 177.730 174.990 0.112 0.000 1.262 386 C CA 0.444 59.610 59.018 0.246 0.000 1.733 386 C CB -0.609 27.283 27.740 0.252 0.000 2.010 386 C HN 0.482 nan 8.230 nan 0.000 0.483 387 K N 0.491 120.892 120.400 0.002 0.000 2.152 387 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 387 K C 1.899 178.489 176.600 -0.016 0.000 1.048 387 K CA 1.188 57.465 56.287 -0.016 0.000 0.933 387 K CB -0.176 32.291 32.500 -0.054 0.000 0.721 387 K HN 0.482 nan 8.250 nan 0.000 0.447 388 L N 0.750 121.944 121.223 -0.049 0.000 2.109 388 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 388 L C 1.166 178.054 176.870 0.030 0.000 1.086 388 L CA 0.327 55.138 54.840 -0.048 0.000 0.760 388 L CB -0.543 41.442 42.059 -0.123 0.000 0.910 388 L HN 0.131 nan 8.230 nan 0.000 0.437 389 A N 0.614 123.501 122.820 0.111 0.000 2.498 389 A HA 0.351 4.671 4.320 -0.000 0.000 0.239 389 A C 0.310 177.980 177.584 0.144 0.000 1.068 389 A CA 0.227 52.388 52.037 0.206 0.000 0.766 389 A CB -0.003 19.236 19.000 0.399 0.000 1.003 389 A HN 0.390 nan 8.150 nan 0.000 0.497 390 T N -0.623 114.008 114.554 0.128 0.000 2.901 390 T HA 0.882 5.232 4.350 -0.000 0.000 0.293 390 T C 0.106 174.856 174.700 0.084 0.000 1.084 390 T CA -0.130 62.024 62.100 0.089 0.000 1.008 390 T CB 1.589 70.493 68.868 0.059 0.000 1.170 390 T HN 2.552 nan 8.240 nan 0.000 0.509 391 G N 0.610 109.446 108.800 0.060 0.000 2.479 391 G HA2 0.158 4.118 3.960 -0.000 0.000 0.686 391 G HA3 0.158 4.118 3.960 -0.000 0.000 0.686 391 G C -1.313 173.609 174.900 0.037 0.000 1.295 391 G CA -1.095 44.030 45.100 0.043 0.000 0.922 391 G HN 0.816 nan 8.290 nan 0.000 0.582 392 E N 0.062 120.273 120.200 0.017 0.000 2.384 392 E HA 0.527 4.877 4.350 -0.000 0.000 0.266 392 E C 0.685 177.286 176.600 0.003 0.000 1.012 392 E CA 0.949 57.353 56.400 0.006 0.000 0.901 392 E CB 1.238 30.930 29.700 -0.013 0.000 0.967 392 E HN 1.449 nan 8.360 nan 0.000 0.435 393 G N 0.194 108.999 108.800 0.007 0.000 2.698 393 G HA2 0.460 4.420 3.960 -0.000 0.000 0.293 393 G HA3 0.460 4.420 3.960 -0.000 0.000 0.293 393 G C -1.237 173.664 174.900 0.001 0.000 1.437 393 G CA -0.402 44.698 45.100 0.001 0.000 0.852 393 G HN 0.379 nan 8.290 nan 0.000 0.499 394 S N -0.311 115.371 115.700 -0.030 0.000 2.543 394 S HA 0.451 4.921 4.470 -0.000 0.000 0.273 394 S C 0.457 175.035 174.600 -0.036 0.000 1.152 394 S CA -0.408 57.764 58.200 -0.047 0.000 0.910 394 S CB 0.698 63.791 63.200 -0.177 0.000 1.105 394 S HN 1.139 nan 8.310 nan 0.000 0.465 395 W N 4.448 125.754 121.300 0.010 0.000 2.421 395 W HA -0.015 4.645 4.660 -0.000 0.000 0.270 395 W C 0.749 177.292 176.519 0.040 0.000 1.233 395 W CA 0.702 58.082 57.345 0.058 0.000 1.226 395 W CB -0.808 28.718 29.460 0.111 0.000 1.121 395 W HN 0.682 nan 8.180 nan 0.000 0.579 396 K N 1.202 121.194 120.400 -0.679 0.000 2.103 396 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 396 K C 2.460 178.915 176.600 -0.241 0.000 1.048 396 K CA 2.013 57.925 56.287 -0.625 0.000 0.930 396 K CB -0.378 31.713 32.500 -0.682 0.000 0.716 396 K HN -0.065 nan 8.250 nan 0.000 0.444 397 S N 1.178 116.760 115.700 -0.197 0.000 2.380 397 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 397 S C 1.909 176.473 174.600 -0.060 0.000 1.050 397 S CA 1.632 59.749 58.200 -0.139 0.000 1.100 397 S CB -0.309 62.777 63.200 -0.191 0.000 0.984 397 S HN 0.210 nan 8.310 nan 0.000 0.434 398 I N 0.750 121.268 120.570 -0.087 0.000 2.202 398 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 398 I C 2.296 178.575 176.117 0.270 0.000 1.091 398 I CA 0.759 62.048 61.300 -0.017 0.000 1.368 398 I CB -0.408 37.458 38.000 -0.224 0.000 1.058 398 I HN 0.238 nan 8.210 nan 0.000 0.410 399 L N 0.554 121.936 121.223 0.265 0.000 1.971 399 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 399 L C 2.521 179.519 176.870 0.214 0.000 1.072 399 L CA 2.309 57.319 54.840 0.283 0.000 0.758 399 L CB -1.056 41.118 42.059 0.191 0.000 0.889 399 L HN 0.199 nan 8.230 nan 0.000 0.433 400 T N -0.279 114.351 114.554 0.127 0.000 2.653 400 T HA -0.289 4.061 4.350 -0.000 0.000 0.268 400 T C 1.628 176.459 174.700 0.219 0.000 1.035 400 T CA 2.176 64.369 62.100 0.155 0.000 1.154 400 T CB -0.717 68.234 68.868 0.137 0.000 0.862 400 T HN 0.436 nan 8.240 nan 0.000 0.441 401 F N 0.862 120.840 119.950 0.047 0.000 2.102 401 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 401 F C 1.793 177.424 175.800 -0.281 0.000 1.105 401 F CA 0.857 58.750 58.000 -0.179 0.000 1.239 401 F CB -0.557 38.255 39.000 -0.314 0.000 0.991 401 F HN 0.088 nan 8.300 nan 0.000 0.474 402 F N 0.657 120.487 119.950 -0.200 0.000 2.186 402 F HA -0.168 4.358 4.527 -0.000 0.000 0.299 402 F C 2.190 177.878 175.800 -0.186 0.000 1.090 402 F CA 1.572 59.423 58.000 -0.249 0.000 1.307 402 F CB -0.989 37.985 39.000 -0.043 0.000 1.019 402 F HN -0.035 nan 8.300 nan 0.000 0.489 403 N N -0.980 117.780 118.700 0.100 0.000 2.166 403 N HA -0.232 4.508 4.740 -0.000 0.000 0.186 403 N C 1.700 177.191 175.510 -0.033 0.000 1.019 403 N CA 1.022 54.106 53.050 0.056 0.000 0.856 403 N CB -0.664 37.879 38.487 0.093 0.000 0.993 403 N HN 0.274 nan 8.380 nan 0.000 0.426 404 Y N 1.377 121.536 120.300 -0.236 0.000 2.224 404 Y HA -0.086 4.464 4.550 -0.000 0.000 0.289 404 Y C 1.321 176.959 175.900 -0.435 0.000 1.146 404 Y CA 1.328 59.224 58.100 -0.341 0.000 1.182 404 Y CB 0.009 38.164 38.460 -0.508 0.000 0.983 404 Y HN 0.080 nan 8.280 nan 0.000 0.524 405 Q N 0.997 120.423 119.800 -0.624 0.000 2.282 405 Q HA 0.015 4.355 4.340 -0.000 0.000 0.205 405 Q C -0.193 175.653 176.000 -0.256 0.000 0.915 405 Q CA 0.329 55.779 55.803 -0.589 0.000 0.949 405 Q CB -0.547 27.681 28.738 -0.851 0.000 1.035 405 Q HN 0.589 nan 8.270 nan 0.000 0.484 406 N N 0.632 119.216 118.700 -0.195 0.000 2.727 406 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 406 N C -0.706 174.822 175.510 0.030 0.000 1.048 406 N CA 0.727 53.734 53.050 -0.071 0.000 0.714 406 N CB -1.342 37.092 38.487 -0.088 0.000 0.959 406 N HN 0.357 nan 8.380 nan 0.000 0.544 407 I N 0.765 121.395 120.570 0.101 0.000 2.465 407 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 407 I C 0.527 176.765 176.117 0.201 0.000 1.014 407 I CA -0.739 60.691 61.300 0.217 0.000 1.093 407 I CB 1.753 40.017 38.000 0.440 0.000 1.267 407 I HN -0.142 nan 8.210 nan 0.000 0.431 408 E N 5.231 125.524 120.200 0.154 0.000 2.366 408 E HA -0.018 4.332 4.350 -0.000 0.000 0.266 408 E C 0.759 177.427 176.600 0.114 0.000 1.015 408 E CA -0.152 56.322 56.400 0.124 0.000 0.906 408 E CB 1.489 31.246 29.700 0.096 0.000 0.979 408 E HN 0.479 nan 8.360 nan 0.000 0.443 409 L N 4.420 125.705 121.223 0.103 0.000 2.127 409 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 409 L C 2.045 178.960 176.870 0.074 0.000 1.089 409 L CA 1.403 56.276 54.840 0.055 0.000 0.757 409 L CB -0.321 41.842 42.059 0.174 0.000 0.899 409 L HN 0.695 nan 8.230 nan 0.000 0.434 410 I N -1.276 119.338 120.570 0.074 0.000 2.264 410 I HA -0.363 3.807 4.170 -0.000 0.000 0.248 410 I C 2.080 178.239 176.117 0.071 0.000 1.111 410 I CA 1.731 63.061 61.300 0.050 0.000 1.382 410 I CB -0.181 37.839 38.000 0.033 0.000 1.060 410 I HN 0.353 nan 8.210 nan 0.000 0.418 411 T N 0.818 115.441 114.554 0.116 0.000 2.665 411 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 411 T C 1.597 176.472 174.700 0.291 0.000 1.035 411 T CA 2.014 64.223 62.100 0.181 0.000 1.151 411 T CB -0.611 68.396 68.868 0.232 0.000 0.862 411 T HN 0.420 nan 8.240 nan 0.000 0.438 412 F N 1.677 121.669 119.950 0.069 0.000 2.113 412 F HA 0.031 4.558 4.527 -0.000 0.000 0.297 412 F C 1.966 177.778 175.800 0.020 0.000 1.103 412 F CA 0.586 58.538 58.000 -0.080 0.000 1.248 412 F CB -0.587 37.965 39.000 -0.747 0.000 0.999 412 F HN 0.074 nan 8.300 nan 0.000 0.475 413 I N 0.614 121.125 120.570 -0.098 0.000 2.163 413 I HA -0.386 3.784 4.170 -0.000 0.000 0.243 413 I C 2.160 178.205 176.117 -0.119 0.000 1.085 413 I CA 1.469 62.679 61.300 -0.150 0.000 1.347 413 I CB -0.754 37.203 38.000 -0.072 0.000 1.044 413 I HN 0.178 nan 8.210 nan 0.000 0.408 414 N N 1.144 119.822 118.700 -0.036 0.000 2.069 414 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 414 N C 1.916 177.433 175.510 0.013 0.000 1.031 414 N CA 1.827 54.873 53.050 -0.006 0.000 0.852 414 N CB -0.506 37.993 38.487 0.019 0.000 1.018 414 N HN 0.403 nan 8.380 nan 0.000 0.423 415 A N 0.852 123.703 122.820 0.051 0.000 1.898 415 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 415 A C 2.276 179.905 177.584 0.075 0.000 1.181 415 A CA 0.912 53.013 52.037 0.107 0.000 0.620 415 A CB -0.693 18.478 19.000 0.285 0.000 0.819 415 A HN 0.228 nan 8.150 nan 0.000 0.442 416 L N 0.126 121.281 121.223 -0.112 0.000 2.056 416 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 416 L C 2.347 179.285 176.870 0.114 0.000 1.078 416 L CA 2.560 57.347 54.840 -0.088 0.000 0.749 416 L CB -0.505 41.262 42.059 -0.487 0.000 0.901 416 L HN 0.487 nan 8.230 nan 0.000 0.433 417 K N -0.644 119.770 120.400 0.022 0.000 2.074 417 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 417 K C 1.950 178.587 176.600 0.062 0.000 1.048 417 K CA 2.060 58.365 56.287 0.030 0.000 0.926 417 K CB -0.220 32.269 32.500 -0.019 0.000 0.713 417 K HN 0.444 nan 8.250 nan 0.000 0.444 418 L N -1.101 120.174 121.223 0.088 0.000 2.127 418 L HA -0.070 4.270 4.340 -0.000 0.000 0.203 418 L C 2.348 179.296 176.870 0.129 0.000 1.080 418 L CA 0.674 55.562 54.840 0.081 0.000 0.768 418 L CB -0.575 41.528 42.059 0.073 0.000 0.924 418 L HN 0.373 nan 8.230 nan 0.000 0.444 419 W N 1.296 122.597 121.300 0.002 0.000 2.342 419 W HA -0.215 4.445 4.660 -0.000 0.000 0.297 419 W C 2.136 178.665 176.519 0.015 0.000 1.213 419 W CA 1.473 58.831 57.345 0.022 0.000 1.251 419 W CB -0.108 29.388 29.460 0.060 0.000 1.136 419 W HN -0.019 nan 8.180 nan 0.000 0.526 420 L N 0.433 121.749 121.223 0.154 0.000 2.141 420 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 420 L C 2.248 179.044 176.870 -0.123 0.000 1.094 420 L CA 1.398 56.228 54.840 -0.017 0.000 0.763 420 L CB -0.618 41.526 42.059 0.142 0.000 0.908 420 L HN -0.111 nan 8.230 nan 0.000 0.437 421 K N 0.007 120.360 120.400 -0.079 0.000 2.459 421 K HA 0.114 4.434 4.320 -0.000 0.000 0.193 421 K C 0.974 177.492 176.600 -0.136 0.000 1.030 421 K CA 0.549 56.779 56.287 -0.094 0.000 1.026 421 K CB 0.117 32.582 32.500 -0.057 0.000 0.809 421 K HN 0.333 nan 8.250 nan 0.000 0.504 422 G N 2.600 111.287 108.800 -0.189 0.000 2.333 422 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.296 422 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.296 422 G C -0.109 174.689 174.900 -0.170 0.000 1.059 422 G CA -0.151 44.814 45.100 -0.225 0.000 1.050 422 G HN 0.240 nan 8.290 nan 0.000 0.508 423 I N 1.078 121.578 120.570 -0.117 0.000 2.441 423 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 423 I C -1.452 174.585 176.117 -0.132 0.000 1.049 423 I CA -2.214 59.023 61.300 -0.105 0.000 1.381 423 I CB 1.037 39.007 38.000 -0.051 0.000 1.409 423 I HN -0.019 nan 8.210 nan 0.000 0.523 424 P HA -0.047 nan 4.420 nan 0.000 0.266 424 P C 0.426 177.667 177.300 -0.097 0.000 1.186 424 P CA 0.659 63.581 63.100 -0.296 0.000 0.767 424 P CB 0.383 31.835 31.700 -0.414 0.000 0.820 425 K N 0.941 121.317 120.400 -0.040 0.000 3.495 425 K HA -0.255 4.065 4.320 -0.000 0.000 0.315 425 K C 0.990 177.618 176.600 0.046 0.000 1.301 425 K CA 2.062 58.372 56.287 0.038 0.000 0.985 425 K CB -2.780 29.755 32.500 0.058 0.000 1.244 425 K HN 0.512 nan 8.250 nan 0.000 0.433 426 K N -0.823 119.599 120.400 0.036 0.000 2.469 426 K HA 0.252 4.572 4.320 -0.000 0.000 0.204 426 K C 0.898 177.599 176.600 0.167 0.000 1.047 426 K CA 0.371 56.712 56.287 0.089 0.000 1.072 426 K CB 0.233 32.772 32.500 0.065 0.000 0.863 426 K HN 0.583 nan 8.250 nan 0.000 0.530 427 N N 0.098 118.866 118.700 0.114 0.000 2.336 427 N HA -0.022 4.718 4.740 -0.000 0.000 0.189 427 N C -0.900 174.784 175.510 0.289 0.000 1.113 427 N CA 0.016 53.107 53.050 0.069 0.000 0.858 427 N CB 0.379 38.828 38.487 -0.064 0.000 0.970 427 N HN 0.082 nan 8.380 nan 0.000 0.471 428 C N 0.905 120.440 119.300 0.393 0.000 2.432 428 C HA 0.525 4.985 4.460 -0.000 0.000 0.334 428 C C -1.300 173.862 174.990 0.287 0.000 1.155 428 C CA -1.052 58.197 59.018 0.387 0.000 1.335 428 C CB -0.619 27.248 27.740 0.212 0.000 1.964 428 C HN 0.176 nan 8.230 nan 0.000 0.444 429 L N 5.913 127.265 121.223 0.214 0.000 2.313 429 L HA 0.774 5.114 4.340 -0.000 0.000 0.283 429 L C 0.395 177.328 176.870 0.105 0.000 1.013 429 L CA -0.256 54.626 54.840 0.071 0.000 0.816 429 L CB 1.491 43.521 42.059 -0.048 0.000 1.236 429 L HN 0.800 nan 8.230 nan 0.000 0.419 430 A N 3.408 126.228 122.820 0.000 0.000 2.318 430 A HA 0.803 5.123 4.320 -0.000 0.000 0.324 430 A C -1.115 176.363 177.584 -0.178 0.000 1.170 430 A CA -0.316 51.761 52.037 0.068 0.000 0.810 430 A CB 0.512 19.604 19.000 0.153 0.000 1.198 430 A HN 0.538 nan 8.150 nan 0.000 0.484 431 F N 2.226 122.172 119.950 -0.008 0.000 2.388 431 F HA 0.577 5.104 4.527 -0.000 0.000 0.358 431 F C 0.026 175.742 175.800 -0.140 0.000 1.122 431 F CA -0.163 57.718 58.000 -0.199 0.000 1.056 431 F CB 1.451 40.243 39.000 -0.346 0.000 1.155 431 F HN 0.329 nan 8.300 nan 0.000 0.461 432 I N 2.372 122.906 120.570 -0.060 0.000 2.498 432 I HA 0.833 5.003 4.170 -0.000 0.000 0.290 432 I C 0.030 176.165 176.117 0.029 0.000 1.032 432 I CA -0.327 60.979 61.300 0.010 0.000 1.073 432 I CB 2.118 40.103 38.000 -0.024 0.000 1.251 432 I HN 0.714 nan 8.210 nan 0.000 0.426 433 G N 5.943 114.786 108.800 0.071 0.000 2.349 433 G HA2 0.368 4.328 3.960 -0.000 0.000 0.294 433 G HA3 0.368 4.328 3.960 -0.000 0.000 0.294 433 G C -3.336 171.613 174.900 0.082 0.000 1.380 433 G CA -0.704 44.447 45.100 0.086 0.000 0.811 433 G HN 0.263 nan 8.290 nan 0.000 0.519 434 P HA 0.307 nan 4.420 nan 0.000 0.272 434 P C -2.556 174.789 177.300 0.076 0.000 1.240 434 P CA -1.041 62.097 63.100 0.064 0.000 0.791 434 P CB -0.029 31.700 31.700 0.048 0.000 0.978 435 P HA -0.087 nan 4.420 nan 0.000 0.267 435 P C 0.075 177.419 177.300 0.074 0.000 1.201 435 P CA 0.619 63.761 63.100 0.070 0.000 0.775 435 P CB -0.129 31.606 31.700 0.058 0.000 0.854 436 N N -0.516 118.232 118.700 0.080 0.000 2.756 436 N HA -0.116 4.623 4.740 -0.000 0.000 0.248 436 N C 0.161 175.730 175.510 0.099 0.000 1.062 436 N CA 1.424 54.522 53.050 0.080 0.000 0.696 436 N CB -1.896 36.629 38.487 0.063 0.000 0.946 436 N HN 0.652 nan 8.380 nan 0.000 0.548 437 T N -4.156 110.481 114.554 0.138 0.000 3.182 437 T HA 0.473 4.823 4.350 -0.000 0.000 0.277 437 T C 1.154 176.017 174.700 0.272 0.000 1.013 437 T CA 0.570 62.768 62.100 0.163 0.000 0.900 437 T CB 0.702 69.679 68.868 0.181 0.000 1.098 437 T HN 0.695 nan 8.240 nan 0.000 0.543 438 G N 2.092 111.033 108.800 0.236 0.000 2.153 438 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.252 438 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.252 438 G C 0.805 175.881 174.900 0.292 0.000 0.994 438 G CA 0.666 45.894 45.100 0.213 0.000 0.698 438 G HN 0.591 nan 8.290 nan 0.000 0.521 439 K N 0.314 120.921 120.400 0.346 0.000 1.965 439 K HA -0.016 4.304 4.320 -0.000 0.000 0.214 439 K C 2.692 179.329 176.600 0.061 0.000 1.046 439 K CA 1.670 58.113 56.287 0.260 0.000 0.944 439 K CB -0.444 32.178 32.500 0.204 0.000 0.726 439 K HN 0.269 nan 8.250 nan 0.000 0.441 440 S N 1.244 116.976 115.700 0.053 0.000 2.383 440 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 440 S C 1.811 176.399 174.600 -0.020 0.000 1.030 440 S CA 1.207 59.415 58.200 0.014 0.000 1.002 440 S CB -0.229 62.990 63.200 0.031 0.000 0.829 440 S HN 0.278 nan 8.310 nan 0.000 0.467 441 M N 1.458 121.039 119.600 -0.031 0.000 2.163 441 M HA -0.164 4.316 4.480 -0.000 0.000 0.258 441 M C 2.143 178.362 176.300 -0.135 0.000 1.071 441 M CA 1.861 57.104 55.300 -0.095 0.000 1.093 441 M CB -1.077 31.430 32.600 -0.155 0.000 1.285 441 M HN 0.391 nan 8.290 nan 0.000 0.420 442 L N 0.339 121.445 121.223 -0.195 0.000 2.017 442 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 442 L C 2.577 179.373 176.870 -0.122 0.000 1.073 442 L CA 1.857 56.577 54.840 -0.200 0.000 0.745 442 L CB -0.827 41.082 42.059 -0.251 0.000 0.894 442 L HN 0.495 nan 8.230 nan 0.000 0.432 443 C N -0.217 118.953 119.300 -0.217 0.000 2.429 443 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 443 C C 2.504 177.462 174.990 -0.054 0.000 1.262 443 C CA 1.315 60.212 59.018 -0.202 0.000 1.733 443 C CB -1.547 26.081 27.740 -0.188 0.000 2.010 443 C HN 0.648 nan 8.230 nan 0.000 0.483 444 N N 1.053 119.746 118.700 -0.011 0.000 2.188 444 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 444 N C 1.940 177.511 175.510 0.102 0.000 1.018 444 N CA 1.742 54.821 53.050 0.047 0.000 0.858 444 N CB -0.099 38.411 38.487 0.039 0.000 0.989 444 N HN 0.641 nan 8.380 nan 0.000 0.426 445 S N 0.322 116.090 115.700 0.113 0.000 2.382 445 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 445 S C 1.868 176.623 174.600 0.257 0.000 1.027 445 S CA 0.645 58.989 58.200 0.240 0.000 0.991 445 S CB -0.463 62.924 63.200 0.312 0.000 0.823 445 S HN 0.245 nan 8.310 nan 0.000 0.469 446 L N 1.267 122.508 121.223 0.030 0.000 2.044 446 L HA 0.176 4.516 4.340 -0.000 0.000 0.205 446 L C 2.279 179.081 176.870 -0.113 0.000 1.075 446 L CA 1.398 55.961 54.840 -0.462 0.000 0.747 446 L CB -0.666 41.049 42.059 -0.572 0.000 0.903 446 L HN 0.212 nan 8.230 nan 0.000 0.435 447 I N -0.214 120.363 120.570 0.012 0.000 2.264 447 I HA -0.335 3.835 4.170 -0.000 0.000 0.248 447 I C 2.591 178.763 176.117 0.093 0.000 1.111 447 I CA 1.629 62.977 61.300 0.079 0.000 1.382 447 I CB -1.282 36.773 38.000 0.092 0.000 1.060 447 I HN 0.539 nan 8.210 nan 0.000 0.418 448 H N 0.391 119.496 119.070 0.058 0.000 2.270 448 H HA -0.267 4.289 4.556 -0.000 0.000 0.299 448 H C 2.297 177.677 175.328 0.086 0.000 1.077 448 H CA 2.199 58.294 56.048 0.079 0.000 1.294 448 H CB -0.538 29.289 29.762 0.108 0.000 1.371 448 H HN 0.245 nan 8.280 nan 0.000 0.491 449 F N 1.414 121.433 119.950 0.115 0.000 2.154 449 F HA -0.207 4.320 4.527 -0.000 0.000 0.301 449 F C 2.340 178.094 175.800 -0.076 0.000 1.087 449 F CA 1.347 59.378 58.000 0.052 0.000 1.274 449 F CB -0.574 38.453 39.000 0.044 0.000 1.009 449 F HN 0.106 nan 8.300 nan 0.000 0.485 450 L N -0.292 120.845 121.223 -0.143 0.000 2.418 450 L HA 0.154 4.494 4.340 -0.000 0.000 0.218 450 L C 1.830 178.638 176.870 -0.103 0.000 1.125 450 L CA 0.716 55.446 54.840 -0.184 0.000 0.835 450 L CB -0.907 41.194 42.059 0.070 0.000 0.953 450 L HN 0.424 nan 8.230 nan 0.000 0.454 451 G N 0.091 108.815 108.800 -0.127 0.000 2.147 451 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 451 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 451 G C 0.549 175.455 174.900 0.010 0.000 1.005 451 G CA -0.011 45.040 45.100 -0.081 0.000 0.713 451 G HN 0.511 nan 8.290 nan 0.000 0.515 452 G N -0.349 108.468 108.800 0.028 0.000 2.621 452 G HA2 0.685 4.645 3.960 -0.000 0.000 0.271 452 G HA3 0.685 4.645 3.960 -0.000 0.000 0.271 452 G C 0.499 175.419 174.900 0.034 0.000 1.236 452 G CA 0.765 45.888 45.100 0.038 0.000 0.958 452 G HN 1.670 nan 8.290 nan 0.000 0.512 453 S N -1.744 113.979 115.700 0.038 0.000 2.568 453 S HA 0.618 5.088 4.470 -0.000 0.000 0.302 453 S C -0.607 174.034 174.600 0.069 0.000 1.082 453 S CA -0.796 57.431 58.200 0.045 0.000 1.009 453 S CB 1.970 65.187 63.200 0.029 0.000 1.069 453 S HN 0.500 nan 8.310 nan 0.000 0.500 454 V N 2.812 122.774 119.914 0.079 0.000 2.465 454 V HA 0.327 4.447 4.120 -0.000 0.000 0.279 454 V C -0.044 176.122 176.094 0.120 0.000 1.045 454 V CA -0.608 61.753 62.300 0.101 0.000 0.938 454 V CB 0.719 32.601 31.823 0.099 0.000 0.986 454 V HN 0.772 nan 8.190 nan 0.000 0.467 455 L N 3.715 125.032 121.223 0.156 0.000 2.334 455 L HA 0.453 4.793 4.340 -0.000 0.000 0.277 455 L C 0.412 177.482 176.870 0.334 0.000 1.075 455 L CA -0.055 54.924 54.840 0.232 0.000 0.804 455 L CB 1.495 43.689 42.059 0.225 0.000 1.174 455 L HN 0.539 nan 8.230 nan 0.000 0.438 456 S N 1.909 117.851 115.700 0.403 0.000 2.528 456 S HA 0.164 4.634 4.470 -0.000 0.000 0.303 456 S C 0.592 175.367 174.600 0.292 0.000 1.123 456 S CA -0.578 57.804 58.200 0.304 0.000 1.138 456 S CB 0.300 63.604 63.200 0.174 0.000 0.984 456 S HN 0.536 nan 8.310 nan 0.000 0.474 457 F N 3.903 123.903 119.950 0.084 0.000 2.225 457 F HA -0.241 4.286 4.527 -0.000 0.000 0.302 457 F C 2.147 177.786 175.800 -0.268 0.000 1.068 457 F CA 1.441 59.261 58.000 -0.301 0.000 1.327 457 F CB -0.343 38.531 39.000 -0.209 0.000 1.043 457 F HN 0.654 nan 8.300 nan 0.000 0.506 458 A N 0.161 122.883 122.820 -0.162 0.000 1.986 458 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 458 A C 1.840 179.205 177.584 -0.365 0.000 1.171 458 A CA 1.992 53.895 52.037 -0.225 0.000 0.640 458 A CB -0.750 18.203 19.000 -0.078 0.000 0.811 458 A HN 0.514 nan 8.150 nan 0.000 0.451 459 N N -0.253 118.249 118.700 -0.330 0.000 2.314 459 N HA -0.033 4.707 4.740 -0.000 0.000 0.200 459 N C 1.210 176.329 175.510 -0.653 0.000 1.135 459 N CA 0.689 53.537 53.050 -0.336 0.000 0.835 459 N CB -0.391 38.071 38.487 -0.041 0.000 0.989 459 N HN 0.872 nan 8.380 nan 0.000 0.478 460 H N 0.694 119.027 119.070 -1.228 0.000 2.456 460 H HA 0.039 4.595 4.556 -0.000 0.000 0.296 460 H C 0.797 175.517 175.328 -1.012 0.000 1.079 460 H CA 0.848 55.722 56.048 -1.957 0.000 1.322 460 H CB 0.112 28.408 29.762 -2.443 0.000 1.388 460 H HN -0.035 nan 8.280 nan 0.000 0.538 461 K N 1.290 120.893 120.400 -1.329 0.000 2.515 461 K HA -0.006 4.314 4.320 -0.000 0.000 0.196 461 K C 1.017 177.343 176.600 -0.458 0.000 1.038 461 K CA 0.263 56.090 56.287 -0.766 0.000 0.967 461 K CB 0.060 32.163 32.500 -0.661 0.000 0.780 461 K HN 0.205 nan 8.250 nan 0.000 0.483 462 S N 0.134 115.596 115.700 -0.397 0.000 2.610 462 S HA 0.110 4.580 4.470 -0.000 0.000 0.273 462 S C 1.048 175.563 174.600 -0.143 0.000 1.274 462 S CA -0.666 57.371 58.200 -0.270 0.000 1.023 462 S CB 0.746 63.901 63.200 -0.075 0.000 0.962 462 S HN 0.222 nan 8.310 nan 0.000 0.523 463 H N 3.201 122.141 119.070 -0.217 0.000 2.502 463 H HA 0.083 4.639 4.556 -0.000 0.000 0.283 463 H C 0.529 175.586 175.328 -0.452 0.000 1.015 463 H CA 1.010 56.785 56.048 -0.455 0.000 1.298 463 H CB -0.193 29.014 29.762 -0.926 0.000 1.411 463 H HN 0.661 nan 8.280 nan 0.000 0.556 464 F N 0.278 120.336 119.950 0.179 0.000 2.641 464 F HA 0.059 4.586 4.527 -0.000 0.000 0.302 464 F C 1.833 177.696 175.800 0.106 0.000 1.098 464 F CA -0.806 57.254 58.000 0.099 0.000 1.318 464 F CB -0.266 38.758 39.000 0.040 0.000 1.035 464 F HN 0.259 nan 8.300 nan 0.000 0.551 465 W N 0.669 122.016 121.300 0.078 0.000 2.525 465 W HA -0.026 4.633 4.660 -0.000 0.000 0.259 465 W C 0.336 176.898 176.519 0.071 0.000 1.253 465 W CA 0.714 58.087 57.345 0.047 0.000 1.262 465 W CB -0.916 28.528 29.460 -0.027 0.000 1.122 465 W HN 0.174 nan 8.180 nan 0.000 0.607 466 L N 1.427 122.346 121.223 -0.508 0.000 2.607 466 L HA 0.227 4.567 4.340 -0.000 0.000 0.228 466 L C 2.695 179.449 176.870 -0.195 0.000 1.123 466 L CA 0.346 54.858 54.840 -0.547 0.000 0.890 466 L CB -0.701 41.008 42.059 -0.583 0.000 1.103 466 L HN -0.090 nan 8.230 nan 0.000 0.468 467 A N 0.655 123.446 122.820 -0.049 0.000 2.032 467 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 467 A C 2.450 180.025 177.584 -0.016 0.000 1.165 467 A CA 2.138 54.188 52.037 0.022 0.000 0.645 467 A CB -0.421 18.641 19.000 0.103 0.000 0.807 467 A HN 0.524 nan 8.150 nan 0.000 0.453 468 S N -0.077 115.604 115.700 -0.032 0.000 2.481 468 S HA 0.048 4.518 4.470 -0.000 0.000 0.231 468 S C 1.605 176.176 174.600 -0.048 0.000 0.996 468 S CA 0.926 59.110 58.200 -0.028 0.000 0.942 468 S CB -0.550 62.643 63.200 -0.012 0.000 0.768 468 S HN 0.497 nan 8.310 nan 0.000 0.520 469 L N 1.014 122.196 121.223 -0.069 0.000 2.265 469 L HA -0.005 4.335 4.340 -0.000 0.000 0.215 469 L C 2.866 179.697 176.870 -0.065 0.000 1.117 469 L CA 1.008 55.805 54.840 -0.072 0.000 0.782 469 L CB -0.785 41.223 42.059 -0.085 0.000 0.914 469 L HN 0.461 nan 8.230 nan 0.000 0.441 470 A N -0.523 122.265 122.820 -0.053 0.000 2.119 470 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 470 A C 1.545 179.094 177.584 -0.059 0.000 1.153 470 A CA 1.618 53.625 52.037 -0.049 0.000 0.692 470 A CB -0.192 18.788 19.000 -0.035 0.000 0.799 470 A HN 0.350 nan 8.150 nan 0.000 0.458 471 D N -1.554 118.809 120.400 -0.060 0.000 2.766 471 D HA 0.087 4.727 4.640 -0.000 0.000 0.284 471 D C 1.183 177.430 176.300 -0.089 0.000 1.050 471 D CA 1.332 55.294 54.000 -0.064 0.000 0.945 471 D CB -0.439 40.336 40.800 -0.042 0.000 1.272 471 D HN 0.436 nan 8.370 nan 0.000 0.482 472 T N -0.984 113.518 114.554 -0.086 0.000 2.788 472 T HA 0.320 4.670 4.350 -0.000 0.000 0.287 472 T C 0.988 175.577 174.700 -0.185 0.000 1.007 472 T CA -0.461 61.572 62.100 -0.111 0.000 1.005 472 T CB 1.483 70.315 68.868 -0.061 0.000 1.012 472 T HN -0.208 nan 8.240 nan 0.000 0.530 473 R N 0.078 120.424 120.500 -0.257 0.000 2.334 473 R HA 0.547 4.887 4.340 -0.000 0.000 0.212 473 R C 0.402 176.554 176.300 -0.245 0.000 0.897 473 R CA 0.140 56.024 56.100 -0.361 0.000 1.056 473 R CB -0.202 29.646 30.300 -0.754 0.000 1.046 473 R HN 0.855 nan 8.270 nan 0.000 0.513 474 A N -0.047 122.699 122.820 -0.123 0.000 2.604 474 A HA 0.797 5.117 4.320 -0.000 0.000 0.295 474 A C -1.619 175.993 177.584 0.046 0.000 1.067 474 A CA -0.235 51.780 52.037 -0.036 0.000 0.683 474 A CB 1.667 20.736 19.000 0.115 0.000 1.281 474 A HN 0.100 nan 8.150 nan 0.000 0.407 475 A N 0.734 123.621 122.820 0.112 0.000 2.539 475 A HA 0.821 5.140 4.320 -0.000 0.000 0.296 475 A C -1.411 176.269 177.584 0.160 0.000 1.073 475 A CA -0.395 51.706 52.037 0.107 0.000 0.700 475 A CB 1.387 20.420 19.000 0.055 0.000 1.296 475 A HN 2.008 nan 8.150 nan 0.000 0.405 476 L N 2.039 123.340 121.223 0.129 0.000 2.385 476 L HA 0.805 5.145 4.340 -0.000 0.000 0.273 476 L C -1.723 175.214 176.870 0.112 0.000 0.990 476 L CA -0.787 54.125 54.840 0.121 0.000 0.821 476 L CB 1.885 44.005 42.059 0.102 0.000 1.279 476 L HN 0.458 nan 8.230 nan 0.000 0.412 477 V N 3.623 123.585 119.914 0.080 0.000 2.334 477 V HA 0.290 4.410 4.120 -0.000 0.000 0.281 477 V C -0.696 175.409 176.094 0.018 0.000 1.016 477 V CA -0.403 61.943 62.300 0.077 0.000 0.832 477 V CB 1.454 33.306 31.823 0.049 0.000 0.999 477 V HN 0.685 nan 8.190 nan 0.000 0.439 478 D N 3.977 124.406 120.400 0.049 0.000 2.274 478 D HA 0.283 4.923 4.640 -0.000 0.000 0.239 478 D C -0.056 176.254 176.300 0.017 0.000 1.104 478 D CA 0.224 54.245 54.000 0.035 0.000 0.840 478 D CB 0.556 41.389 40.800 0.054 0.000 1.100 478 D HN 0.627 nan 8.370 nan 0.000 0.477 479 D N 2.403 122.803 120.400 0.000 0.000 3.187 479 D HA -0.155 4.485 4.640 -0.000 0.000 0.244 479 D C -0.885 175.361 176.300 -0.090 0.000 1.114 479 D CA 0.414 54.408 54.000 -0.010 0.000 0.920 479 D CB -0.541 40.273 40.800 0.023 0.000 0.970 479 D HN 0.467 nan 8.370 nan 0.000 0.418 480 A N 1.941 124.628 122.820 -0.221 0.000 2.444 480 A HA 0.451 4.771 4.320 -0.000 0.000 0.273 480 A C 1.220 178.620 177.584 -0.307 0.000 1.136 480 A CA 0.452 52.183 52.037 -0.510 0.000 0.799 480 A CB 0.409 18.644 19.000 -1.275 0.000 1.081 480 A HN 0.376 nan 8.150 nan 0.000 0.509 481 T N 0.245 114.674 114.554 -0.208 0.000 2.814 481 T HA 0.257 4.607 4.350 -0.000 0.000 0.284 481 T C 1.135 175.849 174.700 0.023 0.000 0.998 481 T CA -0.102 61.970 62.100 -0.047 0.000 0.935 481 T CB 0.250 69.144 68.868 0.044 0.000 1.167 481 T HN 0.598 nan 8.240 nan 0.000 0.545 482 H N 0.056 119.254 119.070 0.214 0.000 2.353 482 H HA 0.017 4.573 4.556 -0.000 0.000 0.300 482 H C 2.599 178.084 175.328 0.262 0.000 1.090 482 H CA 1.768 58.010 56.048 0.323 0.000 1.327 482 H CB -0.791 29.151 29.762 0.300 0.000 1.383 482 H HN 0.777 nan 8.280 nan 0.000 0.508 483 A N 0.296 123.289 122.820 0.290 0.000 1.917 483 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 483 A C 2.863 180.451 177.584 0.008 0.000 1.182 483 A CA 1.636 53.809 52.037 0.228 0.000 0.633 483 A CB -1.336 17.831 19.000 0.278 0.000 0.819 483 A HN 0.555 nan 8.150 nan 0.000 0.448 484 C N -1.865 117.218 119.300 -0.362 0.000 2.462 484 C HA -0.131 4.329 4.460 -0.000 0.000 0.278 484 C C 2.442 177.267 174.990 -0.275 0.000 1.253 484 C CA 1.086 59.511 59.018 -0.989 0.000 1.713 484 C CB -1.657 25.511 27.740 -0.953 0.000 2.049 484 C HN 0.767 nan 8.230 nan 0.000 0.477 485 W N 0.372 121.641 121.300 -0.052 0.000 2.338 485 W HA -0.129 4.531 4.660 -0.000 0.000 0.304 485 W C 2.835 179.448 176.519 0.156 0.000 1.212 485 W CA 1.491 58.806 57.345 -0.049 0.000 1.264 485 W CB -0.441 28.688 29.460 -0.551 0.000 1.142 485 W HN 0.275 nan 8.180 nan 0.000 0.512 486 R N -0.453 120.345 120.500 0.497 0.000 2.083 486 R HA -0.256 4.084 4.340 -0.000 0.000 0.237 486 R C 2.198 178.707 176.300 0.349 0.000 1.137 486 R CA 2.070 58.456 56.100 0.477 0.000 0.951 486 R CB -1.115 29.425 30.300 0.399 0.000 0.851 486 R HN 0.304 nan 8.270 nan 0.000 0.434 487 Y N -0.301 120.104 120.300 0.176 0.000 2.165 487 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 487 Y C 1.631 177.635 175.900 0.173 0.000 1.155 487 Y CA 1.872 60.084 58.100 0.188 0.000 1.164 487 Y CB -0.278 38.212 38.460 0.049 0.000 0.978 487 Y HN 0.031 nan 8.280 nan 0.000 0.513 488 F N 0.479 120.645 119.950 0.359 0.000 2.102 488 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 488 F C 2.393 178.316 175.800 0.204 0.000 1.105 488 F CA 2.035 60.211 58.000 0.294 0.000 1.239 488 F CB -0.935 38.217 39.000 0.253 0.000 0.991 488 F HN 0.133 nan 8.300 nan 0.000 0.474 489 D N -0.369 120.274 120.400 0.405 0.000 2.092 489 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 489 D C 2.075 178.424 176.300 0.082 0.000 0.994 489 D CA 2.150 56.317 54.000 0.278 0.000 0.828 489 D CB -0.383 40.630 40.800 0.356 0.000 0.963 489 D HN 0.185 nan 8.370 nan 0.000 0.450 490 T N -1.480 113.039 114.554 -0.058 0.000 2.737 490 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 490 T C 1.480 175.847 174.700 -0.555 0.000 1.038 490 T CA 1.355 63.208 62.100 -0.413 0.000 1.144 490 T CB -0.371 68.062 68.868 -0.725 0.000 0.866 490 T HN 0.295 nan 8.240 nan 0.000 0.434 491 Y N -0.652 119.524 120.300 -0.205 0.000 2.483 491 Y HA 0.406 4.956 4.550 -0.000 0.000 0.258 491 Y C 1.195 177.059 175.900 -0.059 0.000 1.083 491 Y CA -0.176 57.786 58.100 -0.229 0.000 1.283 491 Y CB 0.751 38.865 38.460 -0.577 0.000 1.178 491 Y HN -0.002 nan 8.280 nan 0.000 0.515 492 L N 0.317 121.648 121.223 0.179 0.000 3.218 492 L HA 0.299 4.639 4.340 -0.000 0.000 0.279 492 L C 1.178 178.224 176.870 0.293 0.000 1.287 492 L CA 0.260 55.270 54.840 0.283 0.000 1.024 492 L CB -0.092 42.231 42.059 0.440 0.000 1.409 492 L HN 0.263 nan 8.230 nan 0.000 0.580 493 R N 0.931 121.551 120.500 0.200 0.000 2.083 493 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 493 R C 1.830 178.247 176.300 0.195 0.000 1.137 493 R CA 1.905 58.114 56.100 0.183 0.000 0.951 493 R CB -0.033 30.332 30.300 0.109 0.000 0.851 493 R HN 0.630 nan 8.270 nan 0.000 0.434 494 N N 0.884 119.688 118.700 0.174 0.000 2.166 494 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 494 N C 1.840 177.480 175.510 0.217 0.000 1.019 494 N CA 1.150 54.331 53.050 0.219 0.000 0.856 494 N CB -0.179 38.395 38.487 0.146 0.000 0.993 494 N HN 0.153 nan 8.380 nan 0.000 0.426 495 A N 2.081 125.015 122.820 0.191 0.000 1.898 495 A HA 0.005 4.324 4.320 -0.000 0.000 0.216 495 A C 2.413 180.091 177.584 0.157 0.000 1.181 495 A CA 0.706 52.843 52.037 0.167 0.000 0.620 495 A CB -0.696 18.423 19.000 0.198 0.000 0.819 495 A HN 0.195 nan 8.150 nan 0.000 0.442 496 L N -0.538 120.803 121.223 0.197 0.000 2.083 496 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 496 L C 1.658 178.597 176.870 0.115 0.000 1.083 496 L CA 1.275 56.207 54.840 0.154 0.000 0.752 496 L CB -0.506 41.661 42.059 0.180 0.000 0.899 496 L HN 0.261 nan 8.230 nan 0.000 0.433 497 D N 0.051 120.530 120.400 0.132 0.000 2.348 497 D HA -0.016 4.624 4.640 -0.000 0.000 0.216 497 D C 1.627 177.856 176.300 -0.119 0.000 0.970 497 D CA 1.081 55.125 54.000 0.073 0.000 0.889 497 D CB 0.039 41.013 40.800 0.290 0.000 0.912 497 D HN 0.375 nan 8.370 nan 0.000 0.524 498 G N -0.158 108.603 108.800 -0.065 0.000 2.160 498 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.251 498 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.251 498 G C 0.046 174.828 174.900 -0.197 0.000 1.008 498 G CA 0.111 45.123 45.100 -0.147 0.000 0.724 498 G HN 0.266 nan 8.290 nan 0.000 0.514 499 Y N 0.323 120.624 120.300 0.003 0.000 2.289 499 Y HA 0.486 5.036 4.550 -0.000 0.000 0.332 499 Y C -1.508 174.389 175.900 -0.006 0.000 1.324 499 Y CA -1.968 56.131 58.100 -0.001 0.000 1.478 499 Y CB 0.344 38.810 38.460 0.010 0.000 1.378 499 Y HN -0.007 nan 8.280 nan 0.000 0.558 500 P HA 0.150 nan 4.420 nan 0.000 0.269 500 P C -1.410 175.939 177.300 0.081 0.000 1.209 500 P CA 0.078 63.235 63.100 0.096 0.000 0.776 500 P CB 0.534 32.279 31.700 0.074 0.000 0.876 501 V N -1.078 118.864 119.914 0.047 0.000 3.012 501 V HA 0.546 4.666 4.120 -0.000 0.000 0.307 501 V C -0.326 175.778 176.094 0.016 0.000 1.166 501 V CA -0.902 61.420 62.300 0.037 0.000 0.974 501 V CB 1.893 33.743 31.823 0.045 0.000 1.040 501 V HN 0.384 nan 8.190 nan 0.000 0.428 502 S N 3.369 119.076 115.700 0.011 0.000 2.474 502 S HA 0.596 5.066 4.470 -0.000 0.000 0.276 502 S C -0.328 174.268 174.600 -0.007 0.000 1.227 502 S CA -0.440 57.760 58.200 -0.000 0.000 1.050 502 S CB -0.211 62.986 63.200 -0.005 0.000 0.939 502 S HN 0.554 nan 8.310 nan 0.000 0.490 503 I N 5.194 125.759 120.570 -0.008 0.000 2.330 503 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 503 I C 0.068 176.192 176.117 0.011 0.000 1.025 503 I CA -0.811 60.482 61.300 -0.011 0.000 1.197 503 I CB 1.202 39.191 38.000 -0.019 0.000 1.358 503 I HN 0.548 nan 8.210 nan 0.000 0.467 504 D N 7.377 127.786 120.400 0.014 0.000 2.350 504 D HA 0.337 4.977 4.640 -0.000 0.000 0.249 504 D C 0.364 176.811 176.300 0.245 0.000 1.119 504 D CA 0.107 54.155 54.000 0.080 0.000 0.886 504 D CB 1.508 42.275 40.800 -0.055 0.000 1.195 504 D HN 0.372 nan 8.370 nan 0.000 0.437 505 R N 1.370 122.036 120.500 0.277 0.000 2.867 505 R HA 0.304 4.644 4.340 -0.000 0.000 0.268 505 R C 1.114 177.446 176.300 0.053 0.000 1.014 505 R CA -0.842 55.371 56.100 0.190 0.000 0.946 505 R CB 1.995 32.325 30.300 0.049 0.000 1.208 505 R HN 0.149 nan 8.270 nan 0.000 0.477 506 K N 0.532 120.742 120.400 -0.317 0.000 1.980 506 K HA -0.019 4.300 4.320 -0.000 0.000 0.208 506 K C 0.749 176.969 176.600 -0.633 0.000 1.043 506 K CA 1.074 56.889 56.287 -0.786 0.000 0.938 506 K CB 0.106 32.022 32.500 -0.974 0.000 0.724 506 K HN 0.482 nan 8.250 nan 0.000 0.438 507 H N 0.492 119.510 119.070 -0.085 0.000 2.469 507 H HA 0.314 4.870 4.556 -0.000 0.000 0.286 507 H C -0.494 174.836 175.328 0.003 0.000 1.106 507 H CA 0.026 56.056 56.048 -0.030 0.000 1.055 507 H CB 0.473 30.219 29.762 -0.028 0.000 1.618 507 H HN 0.016 nan 8.280 nan 0.000 0.559 508 K N 0.156 120.589 120.400 0.056 0.000 2.433 508 K HA 0.694 5.013 4.320 -0.000 0.000 0.252 508 K C -0.493 176.136 176.600 0.048 0.000 1.015 508 K CA -0.825 55.490 56.287 0.047 0.000 0.860 508 K CB 2.549 35.054 32.500 0.008 0.000 1.359 508 K HN 0.105 nan 8.250 nan 0.000 0.452 509 A N 0.809 123.653 122.820 0.040 0.000 2.340 509 A HA 0.635 4.954 4.320 -0.000 0.000 0.268 509 A C -0.301 177.302 177.584 0.031 0.000 1.100 509 A CA -0.323 51.736 52.037 0.038 0.000 0.803 509 A CB 0.393 19.410 19.000 0.029 0.000 1.043 509 A HN 0.733 nan 8.150 nan 0.000 0.488 510 A N 0.961 123.799 122.820 0.031 0.000 2.540 510 A HA 0.449 4.769 4.320 -0.000 0.000 0.239 510 A C 0.375 177.964 177.584 0.009 0.000 1.061 510 A CA 0.397 52.446 52.037 0.021 0.000 0.758 510 A CB -0.650 18.355 19.000 0.009 0.000 0.991 510 A HN 1.877 nan 8.150 nan 0.000 0.502 511 V N 1.422 121.338 119.914 0.004 0.000 2.435 511 V HA 0.531 4.651 4.120 -0.000 0.000 0.290 511 V C -0.052 176.039 176.094 -0.004 0.000 1.030 511 V CA -0.853 61.445 62.300 -0.003 0.000 0.881 511 V CB 1.107 32.923 31.823 -0.012 0.000 0.983 511 V HN 0.929 nan 8.190 nan 0.000 0.445 512 Q N 3.461 123.259 119.800 -0.002 0.000 2.307 512 Q HA 0.675 5.015 4.340 -0.000 0.000 0.259 512 Q C -0.949 175.049 176.000 -0.003 0.000 0.998 512 Q CA -0.054 55.749 55.803 0.000 0.000 0.923 512 Q CB 1.062 29.802 28.738 0.003 0.000 1.196 512 Q HN 0.907 nan 8.270 nan 0.000 0.416 513 I N 2.576 123.144 120.570 -0.003 0.000 2.827 513 I HA 0.338 4.508 4.170 -0.000 0.000 0.298 513 I C -1.224 174.887 176.117 -0.010 0.000 1.235 513 I CA -0.978 60.313 61.300 -0.014 0.000 1.021 513 I CB 1.772 39.755 38.000 -0.029 0.000 1.259 513 I HN 0.527 nan 8.210 nan 0.000 0.427 514 K N 5.245 125.632 120.400 -0.021 0.000 2.453 514 K HA 0.302 4.622 4.320 -0.000 0.000 0.280 514 K C -0.181 176.388 176.600 -0.051 0.000 1.045 514 K CA -0.014 56.255 56.287 -0.030 0.000 1.059 514 K CB 0.651 33.117 32.500 -0.058 0.000 0.901 514 K HN 0.649 nan 8.250 nan 0.000 0.475 515 A N 7.274 130.074 122.820 -0.033 0.000 2.491 515 A HA 0.200 4.519 4.320 -0.000 0.000 0.261 515 A C -2.080 175.447 177.584 -0.095 0.000 1.101 515 A CA -1.149 50.864 52.037 -0.040 0.000 0.772 515 A CB -0.222 18.782 19.000 0.008 0.000 1.043 515 A HN 0.574 nan 8.150 nan 0.000 0.501 516 P HA 0.245 nan 4.420 nan 0.000 0.274 516 P C -2.744 174.418 177.300 -0.230 0.000 1.246 516 P CA -1.607 61.380 63.100 -0.188 0.000 0.795 516 P CB -0.452 31.145 31.700 -0.171 0.000 1.006 517 P HA 0.070 nan 4.420 nan 0.000 0.263 517 P C -0.405 176.795 177.300 -0.166 0.000 1.175 517 P CA 0.865 63.521 63.100 -0.740 0.000 0.761 517 P CB 0.186 30.809 31.700 -1.795 0.000 0.794 518 L N 3.688 125.096 121.223 0.308 0.000 2.346 518 L HA 0.479 4.819 4.340 -0.000 0.000 0.274 518 L C -0.364 176.890 176.870 0.640 0.000 1.007 518 L CA -0.607 54.495 54.840 0.436 0.000 0.818 518 L CB 1.246 43.433 42.059 0.213 0.000 1.284 518 L HN 0.178 nan 8.230 nan 0.000 0.424 519 L N 3.779 125.239 121.223 0.394 0.000 2.346 519 L HA 0.740 5.080 4.340 -0.000 0.000 0.274 519 L C -1.039 175.923 176.870 0.153 0.000 1.007 519 L CA -0.923 54.070 54.840 0.254 0.000 0.818 519 L CB 2.142 44.304 42.059 0.173 0.000 1.284 519 L HN 0.247 nan 8.230 nan 0.000 0.424 520 V N 0.262 120.276 119.914 0.167 0.000 2.789 520 V HA 0.594 4.714 4.120 -0.000 0.000 0.311 520 V C -0.080 176.112 176.094 0.162 0.000 1.073 520 V CA -0.619 61.722 62.300 0.068 0.000 0.921 520 V CB 2.264 34.068 31.823 -0.032 0.000 1.009 520 V HN 0.875 nan 8.190 nan 0.000 0.426 521 T N 0.106 114.712 114.554 0.087 0.000 2.885 521 T HA 0.858 5.208 4.350 -0.000 0.000 0.285 521 T C -0.492 174.266 174.700 0.097 0.000 1.019 521 T CA -0.621 61.553 62.100 0.123 0.000 1.010 521 T CB 1.846 70.767 68.868 0.087 0.000 1.022 521 T HN 0.923 nan 8.240 nan 0.000 0.466 522 S N 0.718 116.506 115.700 0.147 0.000 2.578 522 S HA 0.362 4.832 4.470 -0.000 0.000 0.272 522 S C -0.247 174.433 174.600 0.134 0.000 1.145 522 S CA -0.804 57.494 58.200 0.163 0.000 0.835 522 S CB 1.098 64.527 63.200 0.381 0.000 1.104 522 S HN 0.838 nan 8.310 nan 0.000 0.458 523 N N 0.910 119.675 118.700 0.107 0.000 2.422 523 N HA 0.299 5.039 4.740 -0.000 0.000 0.181 523 N C -0.271 175.274 175.510 0.058 0.000 1.080 523 N CA 0.357 53.453 53.050 0.077 0.000 0.893 523 N CB 0.123 38.649 38.487 0.064 0.000 0.973 523 N HN 0.461 nan 8.380 nan 0.000 0.456 524 I N 0.923 121.537 120.570 0.072 0.000 2.312 524 I HA 0.044 4.214 4.170 -0.000 0.000 0.291 524 I C -0.269 175.787 176.117 -0.101 0.000 1.031 524 I CA -0.544 60.745 61.300 -0.019 0.000 1.293 524 I CB 0.827 38.755 38.000 -0.121 0.000 1.403 524 I HN -0.051 nan 8.210 nan 0.000 0.484 525 D N 6.298 126.642 120.400 -0.094 0.000 2.374 525 D HA 0.077 4.717 4.640 -0.000 0.000 0.240 525 D C 1.147 177.321 176.300 -0.210 0.000 1.229 525 D CA -0.219 53.694 54.000 -0.146 0.000 0.895 525 D CB 1.141 41.888 40.800 -0.088 0.000 1.046 525 D HN 0.378 nan 8.370 nan 0.000 0.498 526 V N 2.203 121.876 119.914 -0.402 0.000 2.515 526 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 526 V C 1.864 177.878 176.094 -0.134 0.000 1.058 526 V CA 1.016 63.081 62.300 -0.391 0.000 1.064 526 V CB -0.561 30.779 31.823 -0.806 0.000 0.675 526 V HN 0.422 nan 8.190 nan 0.000 0.461 527 Q N 1.137 120.771 119.800 -0.276 0.000 2.226 527 Q HA -0.016 4.324 4.340 -0.000 0.000 0.204 527 Q C 2.301 177.983 176.000 -0.531 0.000 0.975 527 Q CA 1.956 57.444 55.803 -0.525 0.000 0.866 527 Q CB -0.382 28.135 28.738 -0.368 0.000 0.915 527 Q HN 0.788 nan 8.270 nan 0.000 0.440 528 A N 0.434 123.112 122.820 -0.237 0.000 2.178 528 A HA 0.019 4.339 4.320 -0.000 0.000 0.211 528 A C 0.521 178.084 177.584 -0.035 0.000 1.157 528 A CA 0.020 51.976 52.037 -0.136 0.000 0.780 528 A CB 0.205 19.153 19.000 -0.087 0.000 0.828 528 A HN 0.128 nan 8.150 nan 0.000 0.476 529 E N 0.312 120.548 120.200 0.059 0.000 2.134 529 E HA 0.329 4.679 4.350 -0.000 0.000 0.278 529 E C -0.333 176.360 176.600 0.155 0.000 0.959 529 E CA -0.344 56.130 56.400 0.122 0.000 0.783 529 E CB 1.016 30.846 29.700 0.216 0.000 1.095 529 E HN 0.306 nan 8.360 nan 0.000 0.399 530 D N 3.026 123.446 120.400 0.032 0.000 2.178 530 D HA -0.195 4.445 4.640 -0.000 0.000 0.202 530 D C 1.523 177.735 176.300 -0.148 0.000 0.974 530 D CA 0.977 54.962 54.000 -0.026 0.000 0.841 530 D CB -0.028 40.741 40.800 -0.051 0.000 0.953 530 D HN 0.480 nan 8.370 nan 0.000 0.478 531 R N -0.196 120.176 120.500 -0.214 0.000 2.307 531 R HA -0.016 4.324 4.340 -0.000 0.000 0.199 531 R C 0.529 176.564 176.300 -0.441 0.000 1.000 531 R CA 0.651 56.545 56.100 -0.343 0.000 1.023 531 R CB -0.477 29.563 30.300 -0.433 0.000 0.908 531 R HN 0.247 nan 8.270 nan 0.000 0.473 532 Y N 0.677 120.926 120.300 -0.085 0.000 2.756 532 Y HA 0.158 4.708 4.550 -0.000 0.000 0.300 532 Y C 1.384 177.025 175.900 -0.432 0.000 1.113 532 Y CA -0.902 57.124 58.100 -0.123 0.000 1.291 532 Y CB 0.661 39.072 38.460 -0.081 0.000 1.175 532 Y HN -0.001 nan 8.280 nan 0.000 0.534 533 L N -0.085 120.816 121.223 -0.537 0.000 2.021 533 L HA -0.305 4.035 4.340 -0.000 0.000 0.215 533 L C 1.429 177.784 176.870 -0.858 0.000 1.074 533 L CA 2.229 56.455 54.840 -1.025 0.000 0.760 533 L CB -0.627 40.917 42.059 -0.858 0.000 0.889 533 L HN 0.372 nan 8.230 nan 0.000 0.433 534 Y N -1.280 118.880 120.300 -0.233 0.000 2.583 534 Y HA 0.001 4.551 4.550 -0.000 0.000 0.293 534 Y C 1.953 177.830 175.900 -0.038 0.000 1.157 534 Y CA 0.175 58.214 58.100 -0.101 0.000 1.315 534 Y CB -0.052 38.385 38.460 -0.038 0.000 1.021 534 Y HN 0.216 nan 8.280 nan 0.000 0.536 535 L N -1.673 119.576 121.223 0.043 0.000 2.554 535 L HA -0.003 4.337 4.340 -0.000 0.000 0.225 535 L C 1.733 178.666 176.870 0.105 0.000 1.104 535 L CA 0.301 55.197 54.840 0.093 0.000 0.866 535 L CB -0.384 41.720 42.059 0.075 0.000 1.047 535 L HN 0.382 nan 8.230 nan 0.000 0.468 536 H N 0.092 119.154 119.070 -0.013 0.000 2.352 536 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 536 H C 2.476 177.788 175.328 -0.028 0.000 1.097 536 H CA 1.492 57.509 56.048 -0.050 0.000 1.311 536 H CB 0.147 29.870 29.762 -0.065 0.000 1.377 536 H HN 0.394 nan 8.280 nan 0.000 0.504 537 S N 1.136 116.917 115.700 0.135 0.000 2.428 537 S HA -0.097 4.373 4.470 -0.000 0.000 0.230 537 S C 1.785 176.433 174.600 0.080 0.000 1.014 537 S CA 0.804 59.058 58.200 0.090 0.000 0.957 537 S CB -0.109 63.147 63.200 0.092 0.000 0.784 537 S HN 0.530 nan 8.310 nan 0.000 0.499 538 R N 0.577 121.133 120.500 0.095 0.000 2.362 538 R HA 0.405 4.745 4.340 -0.000 0.000 0.227 538 R C -0.615 175.739 176.300 0.090 0.000 0.905 538 R CA -0.089 56.069 56.100 0.097 0.000 1.067 538 R CB 0.090 30.465 30.300 0.125 0.000 1.078 538 R HN 0.263 nan 8.270 nan 0.000 0.516 539 V N 2.081 122.032 119.914 0.061 0.000 2.407 539 V HA 0.210 4.330 4.120 -0.000 0.000 0.291 539 V C -0.593 175.480 176.094 -0.035 0.000 1.018 539 V CA -0.753 61.569 62.300 0.036 0.000 0.842 539 V CB 1.648 33.479 31.823 0.013 0.000 0.996 539 V HN 0.166 nan 8.190 nan 0.000 0.426 540 Q N 2.422 122.197 119.800 -0.042 0.000 2.294 540 Q HA 0.451 4.791 4.340 -0.000 0.000 0.257 540 Q C -0.229 175.605 176.000 -0.276 0.000 0.955 540 Q CA -0.116 55.588 55.803 -0.166 0.000 0.936 540 Q CB 1.451 30.107 28.738 -0.137 0.000 1.188 540 Q HN 0.750 nan 8.270 nan 0.000 0.420 541 T N 3.310 117.634 114.554 -0.384 0.000 2.795 541 T HA 0.452 4.801 4.350 -0.000 0.000 0.282 541 T C -0.784 173.556 174.700 -0.600 0.000 0.980 541 T CA -0.346 61.524 62.100 -0.383 0.000 1.012 541 T CB 0.326 69.032 68.868 -0.271 0.000 0.936 541 T HN 0.258 nan 8.240 nan 0.000 0.457 542 F N 3.442 123.121 119.950 -0.452 0.000 2.402 542 F HA 0.392 4.919 4.527 -0.000 0.000 0.355 542 F C 0.984 176.575 175.800 -0.348 0.000 1.123 542 F CA -1.162 56.604 58.000 -0.390 0.000 1.021 542 F CB 1.138 39.772 39.000 -0.611 0.000 1.160 542 F HN 0.236 nan 8.300 nan 0.000 0.451 543 R N 3.699 124.202 120.500 0.005 0.000 2.210 543 R HA 0.330 4.670 4.340 -0.000 0.000 0.338 543 R C -1.480 174.971 176.300 0.252 0.000 1.062 543 R CA -0.434 55.689 56.100 0.039 0.000 0.902 543 R CB 0.337 30.646 30.300 0.015 0.000 1.050 543 R HN 0.294 nan 8.270 nan 0.000 0.461 544 F N 2.893 122.873 119.950 0.049 0.000 2.350 544 F HA 0.219 4.746 4.527 -0.000 0.000 0.365 544 F C 1.306 177.078 175.800 -0.048 0.000 1.122 544 F CA -1.003 56.984 58.000 -0.022 0.000 1.139 544 F CB 0.938 39.947 39.000 0.015 0.000 1.220 544 F HN 0.467 nan 8.300 nan 0.000 0.499 545 E N 0.970 121.212 120.200 0.071 0.000 2.251 545 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 545 E C 0.240 176.797 176.600 -0.072 0.000 0.964 545 E CA 0.403 56.800 56.400 -0.004 0.000 0.868 545 E CB 0.278 29.957 29.700 -0.035 0.000 0.828 545 E HN 0.451 nan 8.360 nan 0.000 0.481 546 Q N 2.310 121.994 119.800 -0.194 0.000 2.322 546 Q HA 0.255 4.595 4.340 -0.000 0.000 0.256 546 Q C -2.326 173.608 176.000 -0.109 0.000 0.960 546 Q CA -2.630 53.006 55.803 -0.277 0.000 0.934 546 Q CB 0.430 28.746 28.738 -0.704 0.000 1.200 546 Q HN -0.041 nan 8.270 nan 0.000 0.435 547 P HA -0.145 nan 4.420 nan 0.000 0.255 547 P C 0.534 177.932 177.300 0.162 0.000 1.151 547 P CA 0.377 63.521 63.100 0.072 0.000 0.767 547 P CB 0.293 32.030 31.700 0.061 0.000 0.736 548 C N 3.546 122.922 119.300 0.127 0.000 2.524 548 C HA 0.070 4.530 4.460 -0.000 0.000 0.284 548 C C 1.234 176.271 174.990 0.079 0.000 1.346 548 C CA 1.595 60.667 59.018 0.091 0.000 1.739 548 C CB -0.648 27.154 27.740 0.104 0.000 2.119 548 C HN 0.641 nan 8.230 nan 0.000 0.501 557 F N 2.580 122.429 119.950 -0.168 0.000 2.578 557 F HA 0.438 4.965 4.527 -0.000 0.000 0.376 557 F C 0.823 176.471 175.800 -0.253 0.000 1.085 557 F CA 0.691 58.560 58.000 -0.218 0.000 1.260 557 F CB 0.332 39.208 39.000 -0.207 0.000 1.095 557 F HN 0.038 nan 8.300 nan 0.000 0.573 558 N N 3.812 122.433 118.700 -0.132 0.000 4.190 558 N HA 0.145 4.885 4.740 -0.000 0.000 0.184 558 N C -1.705 173.693 175.510 -0.185 0.000 1.230 558 N CA -0.304 52.648 53.050 -0.163 0.000 0.927 558 N CB 0.384 38.796 38.487 -0.125 0.000 1.653 558 N HN 0.306 nan 8.380 nan 0.000 0.832 559 I N 2.512 122.954 120.570 -0.214 0.000 2.325 559 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 559 I C 1.293 177.352 176.117 -0.096 0.000 1.019 559 I CA -0.379 60.787 61.300 -0.223 0.000 1.302 559 I CB 0.701 38.508 38.000 -0.323 0.000 1.401 559 I HN 0.584 nan 8.210 nan 0.000 0.485 560 T N 0.725 115.230 114.554 -0.082 0.000 2.862 560 T HA 0.229 4.579 4.350 -0.000 0.000 0.276 560 T C 0.859 175.650 174.700 0.151 0.000 0.974 560 T CA -0.583 61.529 62.100 0.019 0.000 0.966 560 T CB 1.716 70.584 68.868 0.001 0.000 1.072 560 T HN 0.446 nan 8.240 nan 0.000 0.538 561 D N 0.798 121.350 120.400 0.254 0.000 2.104 561 D HA -0.073 4.567 4.640 -0.000 0.000 0.194 561 D C 2.360 178.839 176.300 0.299 0.000 0.994 561 D CA 1.869 56.128 54.000 0.432 0.000 0.830 561 D CB -0.873 40.205 40.800 0.463 0.000 0.959 561 D HN 0.750 nan 8.370 nan 0.000 0.452 562 A N 1.053 123.986 122.820 0.187 0.000 1.978 562 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 562 A C 1.752 179.389 177.584 0.089 0.000 1.170 562 A CA 1.728 53.849 52.037 0.139 0.000 0.636 562 A CB -0.355 18.700 19.000 0.091 0.000 0.810 562 A HN 0.086 nan 8.150 nan 0.000 0.448 563 D N -1.113 119.288 120.400 0.002 0.000 2.117 563 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 563 D C 1.705 177.942 176.300 -0.105 0.000 0.987 563 D CA 1.114 55.049 54.000 -0.108 0.000 0.829 563 D CB -0.386 40.237 40.800 -0.294 0.000 0.961 563 D HN 0.780 nan 8.370 nan 0.000 0.460 564 W N 1.711 122.967 121.300 -0.073 0.000 2.381 564 W HA -0.032 4.628 4.660 -0.000 0.000 0.301 564 W C 2.572 179.013 176.519 -0.128 0.000 1.205 564 W CA 0.356 57.565 57.345 -0.227 0.000 1.285 564 W CB -0.099 28.915 29.460 -0.744 0.000 1.133 564 W HN -0.087 nan 8.180 nan 0.000 0.521 565 K N 0.418 120.853 120.400 0.058 0.000 2.020 565 K HA -0.274 4.046 4.320 -0.000 0.000 0.212 565 K C 2.352 179.144 176.600 0.320 0.000 1.050 565 K CA 1.970 58.425 56.287 0.280 0.000 0.929 565 K CB -0.650 32.033 32.500 0.304 0.000 0.714 565 K HN 0.030 nan 8.250 nan 0.000 0.443 566 S N -0.064 115.794 115.700 0.263 0.000 2.365 566 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 566 S C 1.795 176.585 174.600 0.316 0.000 1.039 566 S CA 1.518 59.888 58.200 0.284 0.000 1.033 566 S CB -0.550 62.824 63.200 0.289 0.000 0.887 566 S HN 0.455 nan 8.310 nan 0.000 0.447 567 F N 0.957 121.018 119.950 0.184 0.000 2.069 567 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 567 F C 1.723 177.536 175.800 0.022 0.000 1.113 567 F CA 1.991 60.040 58.000 0.081 0.000 1.214 567 F CB -0.634 38.373 39.000 0.012 0.000 0.978 567 F HN 0.291 nan 8.300 nan 0.000 0.474 568 F N -0.415 119.777 119.950 0.402 0.000 2.146 568 F HA -0.147 4.379 4.527 -0.000 0.000 0.298 568 F C 2.340 178.353 175.800 0.355 0.000 1.096 568 F CA 1.322 59.553 58.000 0.385 0.000 1.275 568 F CB -1.088 38.260 39.000 0.581 0.000 1.008 568 F HN -0.205 nan 8.300 nan 0.000 0.480 569 V N 0.136 120.301 119.914 0.419 0.000 2.255 569 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 569 V C 2.520 178.677 176.094 0.105 0.000 1.051 569 V CA 2.227 64.658 62.300 0.218 0.000 1.018 569 V CB -0.547 31.356 31.823 0.132 0.000 0.641 569 V HN 0.181 nan 8.190 nan 0.000 0.445 570 R N 0.099 120.581 120.500 -0.029 0.000 2.081 570 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 570 R C 1.575 177.714 176.300 -0.268 0.000 1.131 570 R CA 1.657 57.620 56.100 -0.228 0.000 0.960 570 R CB -0.300 29.662 30.300 -0.564 0.000 0.856 570 R HN 0.516 nan 8.270 nan 0.000 0.436 571 L N 0.008 121.048 121.223 -0.306 0.000 2.928 571 L HA 0.116 4.456 4.340 -0.000 0.000 0.246 571 L C 1.273 178.091 176.870 -0.087 0.000 1.239 571 L CA -0.516 54.123 54.840 -0.335 0.000 1.035 571 L CB -0.133 41.514 42.059 -0.686 0.000 1.360 571 L HN 0.338 nan 8.230 nan 0.000 0.529 572 W N 1.691 122.930 121.300 -0.101 0.000 2.315 572 W HA -0.212 4.448 4.660 -0.000 0.000 0.323 572 W C 1.795 178.308 176.519 -0.009 0.000 1.233 572 W CA 2.180 59.531 57.345 0.008 0.000 1.267 572 W CB -0.062 29.418 29.460 0.032 0.000 1.160 572 W HN 0.358 nan 8.180 nan 0.000 0.474 573 G N 0.096 108.970 108.800 0.124 0.000 2.408 573 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 573 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 573 G C 1.686 176.550 174.900 -0.061 0.000 1.150 573 G CA 0.490 45.605 45.100 0.024 0.000 0.776 573 G HN 0.168 nan 8.290 nan 0.000 0.542 574 R N -0.369 120.078 120.500 -0.088 0.000 2.148 574 R HA 0.148 4.488 4.340 -0.000 0.000 0.227 574 R C 2.097 178.324 176.300 -0.121 0.000 1.103 574 R CA 0.381 56.415 56.100 -0.110 0.000 0.983 574 R CB -0.268 29.946 30.300 -0.143 0.000 0.874 574 R HN 0.351 nan 8.270 nan 0.000 0.451 575 L N 0.879 122.012 121.223 -0.149 0.000 2.627 575 L HA -0.005 4.335 4.340 -0.000 0.000 0.233 575 L C 0.159 176.944 176.870 -0.142 0.000 1.144 575 L CA 0.122 54.882 54.840 -0.132 0.000 0.892 575 L CB -0.294 41.698 42.059 -0.113 0.000 1.039 575 L HN 0.207 nan 8.230 nan 0.000 0.442 576 D N 1.370 121.683 120.400 -0.146 0.000 2.904 576 D HA -0.210 4.430 4.640 -0.000 0.000 0.231 576 D C 0.006 176.181 176.300 -0.209 0.000 1.185 576 D CA 0.520 54.439 54.000 -0.134 0.000 0.783 576 D CB -0.598 40.154 40.800 -0.080 0.000 0.961 576 D HN 0.297 nan 8.370 nan 0.000 0.409 577 L N 3.782 124.777 121.223 -0.380 0.000 3.073 577 L HA 0.246 4.586 4.340 -0.000 0.000 0.242 577 L C 1.079 177.801 176.870 -0.247 0.000 1.317 577 L CA -0.533 53.979 54.840 -0.547 0.000 1.081 577 L CB 0.040 41.264 42.059 -1.392 0.000 1.456 577 L HN 0.325 nan 8.230 nan 0.000 0.525 578 I N 0.000 120.518 120.570 -0.086 0.000 2.984 578 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 578 I CA 0.000 61.316 61.300 0.027 0.000 1.566 578 I CB 0.000 38.024 38.000 0.040 0.000 1.214 578 I HN 0.000 nan 8.210 nan 0.000 0.494