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 1th0_1_A DATA FIRST_RESID 364 DATA SEQUENCE DLLELTEDME KEISNALGHG PQDEILSSAF KLRITRGDIQ TLKNYHWLND DATA SEQUENCE EVINFYMNLL VERNKKQGYP ALHVFSTFFY PKLKSGGYQA VKRWTKGVNL DATA SEQUENCE FEQEIILVPI HRKVHWSLVV IDLRKKCLKY LDSMGQKGHR ICEILLQYLQ DATA SEQUENCE DESKTKRNSD LNLLEWTHHS MKPHEIPQQL NGSDCGMFTC KYADYISRDK DATA SEQUENCE PITFTQHQMP LFRKKMVWEI LHQQLL 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 364 D HA 0.000 nan 4.640 nan 0.000 0.175 364 D C 0.000 176.418 176.300 0.196 0.000 2.045 364 D CA 0.000 54.115 54.000 0.192 0.000 0.868 364 D CB 0.000 40.829 40.800 0.048 0.000 0.688 365 L N 1.349 122.647 121.223 0.125 0.000 2.474 365 L HA 0.621 4.961 4.340 -0.000 0.000 0.259 365 L C -0.174 176.683 176.870 -0.022 0.000 1.232 365 L CA 0.058 54.898 54.840 0.000 0.000 0.821 365 L CB 0.036 42.078 42.059 -0.028 0.000 1.108 365 L HN 0.519 nan 8.230 nan 0.000 0.495 366 L N -1.777 119.402 121.223 -0.074 0.000 2.992 366 L HA 0.426 4.766 4.340 -0.000 0.000 0.252 366 L C -1.006 175.798 176.870 -0.110 0.000 0.983 366 L CA -0.755 54.037 54.840 -0.082 0.000 1.005 366 L CB 1.515 43.523 42.059 -0.085 0.000 1.506 366 L HN 0.540 nan 8.230 nan 0.000 0.414 367 E N 1.587 121.724 120.200 -0.105 0.000 2.134 367 E HA 0.645 4.995 4.350 -0.000 0.000 0.278 367 E C -1.186 175.335 176.600 -0.131 0.000 0.959 367 E CA -0.713 55.623 56.400 -0.108 0.000 0.783 367 E CB 1.180 30.829 29.700 -0.084 0.000 1.095 367 E HN 0.731 nan 8.360 nan 0.000 0.399 368 L N 3.277 124.417 121.223 -0.138 0.000 2.417 368 L HA 0.218 4.558 4.340 -0.000 0.000 0.268 368 L C 0.807 177.602 176.870 -0.125 0.000 1.158 368 L CA -0.174 54.569 54.840 -0.161 0.000 0.819 368 L CB 1.366 43.336 42.059 -0.149 0.000 1.112 368 L HN 0.611 nan 8.230 nan 0.000 0.458 369 T N 0.404 114.876 114.554 -0.136 0.000 2.902 369 T HA 0.040 4.390 4.350 -0.000 0.000 0.280 369 T C 0.873 175.541 174.700 -0.052 0.000 0.992 369 T CA -0.436 61.611 62.100 -0.087 0.000 1.015 369 T CB 1.641 70.457 68.868 -0.088 0.000 1.044 369 T HN 0.666 nan 8.240 nan 0.000 0.520 370 E N 1.125 121.307 120.200 -0.030 0.000 2.085 370 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 370 E C 1.485 178.092 176.600 0.011 0.000 0.994 370 E CA 1.794 58.187 56.400 -0.011 0.000 0.801 370 E CB -0.100 29.595 29.700 -0.008 0.000 0.743 370 E HN 0.584 nan 8.360 nan 0.000 0.453 371 D N -0.437 119.976 120.400 0.022 0.000 2.218 371 D HA -0.170 4.470 4.640 -0.000 0.000 0.204 371 D C 1.926 178.293 176.300 0.112 0.000 0.976 371 D CA 1.078 55.113 54.000 0.060 0.000 0.853 371 D CB -0.215 40.623 40.800 0.063 0.000 0.939 371 D HN 0.387 nan 8.370 nan 0.000 0.481 372 M N 0.507 120.158 119.600 0.085 0.000 2.134 372 M HA -0.041 4.439 4.480 -0.000 0.000 0.262 372 M C 2.077 178.452 176.300 0.124 0.000 1.076 372 M CA 0.984 56.372 55.300 0.147 0.000 1.143 372 M CB -0.170 32.365 32.600 -0.108 0.000 1.346 372 M HN -0.132 nan 8.290 nan 0.000 0.421 373 E N 0.844 121.065 120.200 0.034 0.000 2.209 373 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 373 E C 1.895 178.514 176.600 0.032 0.000 0.993 373 E CA 1.058 57.469 56.400 0.018 0.000 0.819 373 E CB -0.312 29.379 29.700 -0.014 0.000 0.745 373 E HN 0.468 nan 8.360 nan 0.000 0.477 374 K N 1.596 122.024 120.400 0.046 0.000 1.984 374 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 374 K C 2.138 178.768 176.600 0.050 0.000 1.046 374 K CA 1.574 57.886 56.287 0.040 0.000 0.934 374 K CB -0.076 32.451 32.500 0.044 0.000 0.717 374 K HN -0.010 nan 8.250 nan 0.000 0.438 375 E N 0.432 120.687 120.200 0.092 0.000 2.204 375 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 375 E C 1.993 178.627 176.600 0.057 0.000 0.990 375 E CA 0.909 57.357 56.400 0.081 0.000 0.821 375 E CB -0.014 29.770 29.700 0.140 0.000 0.750 375 E HN 0.420 nan 8.360 nan 0.000 0.477 376 I N 0.237 120.860 120.570 0.089 0.000 2.233 376 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 376 I C 2.378 178.492 176.117 -0.006 0.000 1.093 376 I CA 0.819 62.150 61.300 0.052 0.000 1.380 376 I CB -0.144 37.899 38.000 0.072 0.000 1.067 376 I HN 0.054 nan 8.210 nan 0.000 0.413 377 S N 0.756 116.451 115.700 -0.008 0.000 2.399 377 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 377 S C 1.760 176.336 174.600 -0.040 0.000 1.022 377 S CA 1.210 59.389 58.200 -0.034 0.000 0.983 377 S CB -0.402 62.783 63.200 -0.025 0.000 0.803 377 S HN 0.402 nan 8.310 nan 0.000 0.480 378 N N 1.876 120.563 118.700 -0.022 0.000 2.058 378 N HA -0.006 4.734 4.740 -0.000 0.000 0.191 378 N C 1.779 177.263 175.510 -0.043 0.000 1.037 378 N CA 1.569 54.604 53.050 -0.025 0.000 0.848 378 N CB -0.592 37.887 38.487 -0.013 0.000 1.021 378 N HN 0.380 nan 8.380 nan 0.000 0.422 379 A N 0.461 123.250 122.820 -0.053 0.000 1.930 379 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 379 A C 2.389 179.925 177.584 -0.079 0.000 1.175 379 A CA 0.899 52.893 52.037 -0.071 0.000 0.627 379 A CB -0.577 18.370 19.000 -0.088 0.000 0.815 379 A HN 0.300 nan 8.150 nan 0.000 0.443 380 L N -0.478 120.691 121.223 -0.089 0.000 2.095 380 L HA 0.079 4.419 4.340 -0.000 0.000 0.204 380 L C 1.945 178.729 176.870 -0.143 0.000 1.080 380 L CA 0.158 54.927 54.840 -0.118 0.000 0.759 380 L CB -1.031 40.950 42.059 -0.131 0.000 0.914 380 L HN 0.451 nan 8.230 nan 0.000 0.439 381 G N -0.787 107.929 108.800 -0.139 0.000 2.794 381 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.249 381 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.249 381 G C -0.201 174.603 174.900 -0.161 0.000 1.236 381 G CA -0.440 44.544 45.100 -0.194 0.000 0.880 381 G HN 0.159 nan 8.290 nan 0.000 0.586 382 H N -0.512 118.551 119.070 -0.011 0.000 2.929 382 H HA 0.418 4.974 4.556 -0.000 0.000 0.358 382 H C 0.930 176.252 175.328 -0.010 0.000 1.111 382 H CA 1.208 57.252 56.048 -0.007 0.000 1.409 382 H CB 0.722 30.483 29.762 -0.002 0.000 1.373 382 H HN 0.958 nan 8.280 nan 0.000 0.610 383 G N 1.243 110.124 108.800 0.135 0.000 2.337 383 G HA2 0.076 4.036 3.960 -0.000 0.000 0.298 383 G HA3 0.076 4.036 3.960 -0.000 0.000 0.298 383 G C -2.958 171.969 174.900 0.045 0.000 1.335 383 G CA -1.063 44.075 45.100 0.062 0.000 0.875 383 G HN 0.482 nan 8.290 nan 0.000 0.579 384 P HA 0.199 nan 4.420 nan 0.000 0.268 384 P C 0.162 177.472 177.300 0.016 0.000 1.205 384 P CA 0.095 63.206 63.100 0.018 0.000 0.771 384 P CB 1.663 33.368 31.700 0.008 0.000 0.858 385 Q N 1.106 120.918 119.800 0.020 0.000 2.123 385 Q HA -0.093 4.247 4.340 -0.000 0.000 0.199 385 Q C 1.087 177.094 176.000 0.013 0.000 0.966 385 Q CA 1.644 57.460 55.803 0.021 0.000 0.845 385 Q CB -0.191 28.564 28.738 0.029 0.000 0.907 385 Q HN 0.423 nan 8.270 nan 0.000 0.439 386 D N 0.293 120.699 120.400 0.010 0.000 2.340 386 D HA -0.049 4.591 4.640 -0.000 0.000 0.220 386 D C -0.358 175.940 176.300 -0.003 0.000 1.039 386 D CA 0.137 54.141 54.000 0.007 0.000 0.866 386 D CB 0.001 40.807 40.800 0.009 0.000 0.913 386 D HN 0.362 nan 8.370 nan 0.000 0.523 387 E N 1.492 121.687 120.200 -0.008 0.000 2.292 387 E HA 0.024 4.374 4.350 -0.000 0.000 0.265 387 E C 0.102 176.684 176.600 -0.031 0.000 1.093 387 E CA -0.167 56.222 56.400 -0.018 0.000 0.922 387 E CB 0.300 29.988 29.700 -0.020 0.000 1.001 387 E HN 0.159 nan 8.360 nan 0.000 0.444 388 I N 6.591 127.142 120.570 -0.031 0.000 2.581 388 I HA -0.122 4.048 4.170 -0.000 0.000 0.285 388 I C 1.158 177.236 176.117 -0.065 0.000 1.129 388 I CA 0.214 61.488 61.300 -0.042 0.000 1.397 388 I CB 0.472 38.455 38.000 -0.029 0.000 1.399 388 I HN 0.622 nan 8.210 nan 0.000 0.537 389 L N 4.421 125.587 121.223 -0.095 0.000 2.463 389 L HA 0.196 4.536 4.340 -0.000 0.000 0.219 389 L C 0.783 177.557 176.870 -0.159 0.000 1.088 389 L CA 0.448 55.212 54.840 -0.126 0.000 0.849 389 L CB 0.101 42.074 42.059 -0.144 0.000 1.012 389 L HN 0.566 nan 8.230 nan 0.000 0.468 390 S N -0.927 114.675 115.700 -0.163 0.000 2.543 390 S HA 0.506 4.976 4.470 -0.000 0.000 0.273 390 S C -1.213 173.356 174.600 -0.051 0.000 1.152 390 S CA -0.442 57.664 58.200 -0.156 0.000 0.910 390 S CB 1.877 64.892 63.200 -0.310 0.000 1.105 390 S HN -0.015 nan 8.310 nan 0.000 0.465 391 S N 2.602 118.329 115.700 0.046 0.000 2.571 391 S HA 0.930 5.400 4.470 -0.000 0.000 0.284 391 S C -0.790 173.836 174.600 0.045 0.000 1.128 391 S CA 0.291 58.549 58.200 0.096 0.000 0.970 391 S CB 1.092 64.301 63.200 0.014 0.000 1.039 391 S HN 1.730 nan 8.310 nan 0.000 0.485 392 A N 2.378 125.203 122.820 0.009 0.000 2.522 392 A HA 0.601 4.921 4.320 -0.000 0.000 0.294 392 A C -0.459 176.851 177.584 -0.456 0.000 1.001 392 A CA -0.415 51.332 52.037 -0.483 0.000 0.642 392 A CB -0.517 17.858 19.000 -1.042 0.000 1.326 392 A HN 1.648 nan 8.150 nan 0.000 0.435 393 F N -0.000 119.859 119.950 -0.152 0.000 3.100 393 F HA -0.286 4.241 4.527 -0.000 0.000 0.284 393 F C 1.158 176.913 175.800 -0.075 0.000 0.875 393 F CA 1.297 59.205 58.000 -0.153 0.000 1.039 393 F CB -2.000 36.841 39.000 -0.265 0.000 1.111 393 F HN 0.844 nan 8.300 nan 0.000 0.575 394 K N -2.967 117.460 120.400 0.045 0.000 3.391 394 K HA -0.198 4.121 4.320 -0.000 0.000 0.307 394 K C -0.364 176.295 176.600 0.099 0.000 1.304 394 K CA 0.704 57.021 56.287 0.050 0.000 0.904 394 K CB -1.166 31.356 32.500 0.036 0.000 1.293 394 K HN 0.223 nan 8.250 nan 0.000 0.470 395 L N 0.771 122.092 121.223 0.164 0.000 2.334 395 L HA 0.468 4.808 4.340 -0.000 0.000 0.273 395 L C 0.235 177.246 176.870 0.234 0.000 1.013 395 L CA -0.228 54.757 54.840 0.242 0.000 0.816 395 L CB 1.566 43.872 42.059 0.411 0.000 1.278 395 L HN 0.039 nan 8.230 nan 0.000 0.431 396 R N 3.129 123.727 120.500 0.164 0.000 2.472 396 R HA 0.449 4.789 4.340 -0.000 0.000 0.294 396 R C -0.869 175.451 176.300 0.034 0.000 1.243 396 R CA -0.786 55.367 56.100 0.089 0.000 1.023 396 R CB 1.548 31.879 30.300 0.051 0.000 1.157 396 R HN 0.371 nan 8.270 nan 0.000 0.530 397 I N 3.933 124.473 120.570 -0.051 0.000 2.494 397 I HA -0.015 4.155 4.170 -0.000 0.000 0.289 397 I C 1.388 177.442 176.117 -0.104 0.000 1.106 397 I CA 0.587 61.802 61.300 -0.140 0.000 1.369 397 I CB 0.135 37.907 38.000 -0.380 0.000 1.410 397 I HN 0.555 nan 8.210 nan 0.000 0.523 398 T N 3.538 118.058 114.554 -0.056 0.000 2.881 398 T HA 0.307 4.657 4.350 -0.000 0.000 0.278 398 T C 1.256 175.925 174.700 -0.052 0.000 0.982 398 T CA -0.724 61.351 62.100 -0.041 0.000 0.989 398 T CB 1.633 70.496 68.868 -0.008 0.000 1.058 398 T HN 0.661 nan 8.240 nan 0.000 0.529 399 R N 0.113 120.589 120.500 -0.041 0.000 2.120 399 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 399 R C 2.339 178.624 176.300 -0.024 0.000 1.123 399 R CA 1.707 57.781 56.100 -0.042 0.000 0.975 399 R CB -1.189 29.094 30.300 -0.028 0.000 0.866 399 R HN 0.854 nan 8.270 nan 0.000 0.446 400 G N 0.626 109.424 108.800 -0.002 0.000 2.422 400 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 400 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 400 G C 0.864 175.777 174.900 0.022 0.000 1.146 400 G CA 0.957 46.070 45.100 0.021 0.000 0.769 400 G HN 0.353 nan 8.290 nan 0.000 0.547 401 D N 0.358 120.761 120.400 0.005 0.000 2.097 401 D HA -0.044 4.596 4.640 -0.000 0.000 0.197 401 D C 2.340 178.621 176.300 -0.031 0.000 0.984 401 D CA 0.322 54.323 54.000 0.002 0.000 0.826 401 D CB -0.125 40.668 40.800 -0.011 0.000 0.973 401 D HN 0.319 nan 8.370 nan 0.000 0.460 402 I N 0.849 121.379 120.570 -0.067 0.000 2.614 402 I HA -0.232 3.938 4.170 -0.000 0.000 0.258 402 I C 1.961 178.027 176.117 -0.084 0.000 1.189 402 I CA 0.880 62.124 61.300 -0.093 0.000 1.462 402 I CB 0.068 37.996 38.000 -0.120 0.000 1.092 402 I HN -0.045 nan 8.210 nan 0.000 0.442 403 Q N -0.563 119.200 119.800 -0.061 0.000 2.436 403 Q HA -0.144 4.196 4.340 -0.000 0.000 0.209 403 Q C 1.893 177.847 176.000 -0.076 0.000 0.965 403 Q CA 1.628 57.380 55.803 -0.086 0.000 0.910 403 Q CB -0.047 28.669 28.738 -0.037 0.000 0.980 403 Q HN 0.606 nan 8.270 nan 0.000 0.491 404 T N -2.277 112.282 114.554 0.008 0.000 3.113 404 T HA 0.018 4.368 4.350 -0.000 0.000 0.263 404 T C 1.558 176.273 174.700 0.025 0.000 1.143 404 T CA 0.355 62.511 62.100 0.094 0.000 1.090 404 T CB -0.005 68.927 68.868 0.107 0.000 0.922 404 T HN 0.187 nan 8.240 nan 0.000 0.521 405 L N -0.362 120.817 121.223 -0.074 0.000 2.509 405 L HA 0.244 4.584 4.340 -0.000 0.000 0.222 405 L C 1.108 177.883 176.870 -0.159 0.000 1.123 405 L CA 0.085 54.863 54.840 -0.103 0.000 0.856 405 L CB -0.157 41.836 42.059 -0.110 0.000 0.985 405 L HN 0.152 nan 8.230 nan 0.000 0.456 406 K N 1.213 121.441 120.400 -0.285 0.000 2.485 406 K HA -0.048 4.272 4.320 -0.000 0.000 0.277 406 K C 0.148 176.574 176.600 -0.291 0.000 0.990 406 K CA -0.018 56.031 56.287 -0.395 0.000 0.994 406 K CB 0.178 32.239 32.500 -0.733 0.000 0.906 406 K HN 0.096 nan 8.250 nan 0.000 0.488 407 N N 1.074 119.627 118.700 -0.244 0.000 2.353 407 N HA -0.136 4.604 4.740 -0.000 0.000 0.248 407 N C -0.552 174.903 175.510 -0.092 0.000 1.240 407 N CA 0.666 53.522 53.050 -0.323 0.000 0.862 407 N CB 0.045 38.189 38.487 -0.571 0.000 1.086 407 N HN 0.562 nan 8.380 nan 0.000 0.453 408 Y N -2.335 118.063 120.300 0.163 0.000 4.907 408 Y HA -0.310 4.240 4.550 -0.000 0.000 0.246 408 Y C -0.294 175.705 175.900 0.165 0.000 0.968 408 Y CA 0.138 58.336 58.100 0.163 0.000 1.961 408 Y CB -1.958 36.569 38.460 0.111 0.000 1.487 408 Y HN 0.639 nan 8.280 nan 0.000 0.575 409 H N -1.086 118.047 119.070 0.105 0.000 2.499 409 H HA 0.338 4.894 4.556 -0.000 0.000 0.340 409 H C -0.334 175.115 175.328 0.201 0.000 1.148 409 H CA -1.038 55.045 56.048 0.060 0.000 1.215 409 H CB 0.491 30.275 29.762 0.036 0.000 1.529 409 H HN 0.056 nan 8.280 nan 0.000 0.510 410 W N 3.639 125.043 121.300 0.174 0.000 2.322 410 W HA 0.224 4.884 4.660 -0.000 0.000 0.307 410 W C -0.203 176.374 176.519 0.098 0.000 1.220 410 W CA -0.775 56.657 57.345 0.146 0.000 1.210 410 W CB 0.028 29.594 29.460 0.177 0.000 1.223 410 W HN 0.357 nan 8.180 nan 0.000 0.511 411 L N 4.967 126.310 121.223 0.200 0.000 2.461 411 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 411 L C 0.863 177.744 176.870 0.018 0.000 1.197 411 L CA -0.207 54.638 54.840 0.008 0.000 0.836 411 L CB -0.068 41.864 42.059 -0.211 0.000 1.105 411 L HN 0.425 nan 8.230 nan 0.000 0.477 412 N N 0.143 118.852 118.700 0.015 0.000 2.530 412 N HA 0.122 4.862 4.740 -0.000 0.000 0.283 412 N C 0.242 175.722 175.510 -0.050 0.000 1.238 412 N CA -0.730 52.364 53.050 0.075 0.000 0.971 412 N CB 0.506 39.075 38.487 0.137 0.000 1.195 412 N HN 0.453 nan 8.380 nan 0.000 0.583 413 D N -0.293 120.137 120.400 0.051 0.000 2.104 413 D HA -0.159 4.480 4.640 -0.000 0.000 0.194 413 D C 1.086 177.392 176.300 0.010 0.000 0.994 413 D CA 1.304 55.289 54.000 -0.023 0.000 0.830 413 D CB 0.204 41.021 40.800 0.028 0.000 0.959 413 D HN 0.568 nan 8.370 nan 0.000 0.452 414 E N 0.750 121.011 120.200 0.102 0.000 2.049 414 E HA -0.141 4.208 4.350 -0.000 0.000 0.198 414 E C 2.538 179.202 176.600 0.107 0.000 1.007 414 E CA 0.493 56.974 56.400 0.135 0.000 0.809 414 E CB -0.491 29.284 29.700 0.125 0.000 0.749 414 E HN 0.153 nan 8.360 nan 0.000 0.450 415 V N 1.732 121.658 119.914 0.018 0.000 2.287 415 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 415 V C 2.480 178.576 176.094 0.004 0.000 1.053 415 V CA 1.676 63.971 62.300 -0.009 0.000 1.027 415 V CB -0.477 31.296 31.823 -0.083 0.000 0.646 415 V HN 0.213 nan 8.190 nan 0.000 0.447 416 I N 0.119 120.604 120.570 -0.142 0.000 2.179 416 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 416 I C 2.433 178.515 176.117 -0.059 0.000 1.088 416 I CA 1.487 62.666 61.300 -0.202 0.000 1.357 416 I CB -0.581 37.087 38.000 -0.552 0.000 1.051 416 I HN 0.360 nan 8.210 nan 0.000 0.409 417 N N 0.811 119.491 118.700 -0.033 0.000 2.104 417 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 417 N C 1.862 177.363 175.510 -0.014 0.000 1.024 417 N CA 1.497 54.544 53.050 -0.005 0.000 0.853 417 N CB -0.535 37.992 38.487 0.066 0.000 1.008 417 N HN 0.245 nan 8.380 nan 0.000 0.424 418 F N 0.743 120.678 119.950 -0.024 0.000 2.095 418 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 418 F C 2.452 178.220 175.800 -0.053 0.000 1.104 418 F CA 1.333 59.343 58.000 0.017 0.000 1.232 418 F CB -0.448 38.617 39.000 0.108 0.000 0.987 418 F HN 0.023 nan 8.300 nan 0.000 0.475 419 Y N 0.058 120.432 120.300 0.124 0.000 2.224 419 Y HA -0.280 4.270 4.550 -0.000 0.000 0.289 419 Y C 2.269 178.089 175.900 -0.134 0.000 1.146 419 Y CA 1.679 59.787 58.100 0.014 0.000 1.182 419 Y CB -0.329 38.111 38.460 -0.033 0.000 0.983 419 Y HN 0.000 nan 8.280 nan 0.000 0.524 420 M N 0.240 119.748 119.600 -0.153 0.000 2.108 420 M HA -0.261 4.219 4.480 -0.000 0.000 0.261 420 M C 1.814 177.852 176.300 -0.436 0.000 1.066 420 M CA 1.444 56.588 55.300 -0.261 0.000 1.107 420 M CB -1.316 31.185 32.600 -0.164 0.000 1.356 420 M HN 0.377 nan 8.290 nan 0.000 0.406 421 N N 0.485 118.816 118.700 -0.615 0.000 2.223 421 N HA -0.070 4.670 4.740 -0.000 0.000 0.185 421 N C 1.863 176.858 175.510 -0.859 0.000 1.016 421 N CA 1.031 53.491 53.050 -0.983 0.000 0.863 421 N CB -0.131 37.196 38.487 -1.933 0.000 0.983 421 N HN 0.389 nan 8.380 nan 0.000 0.429 422 L N 0.765 121.600 121.223 -0.647 0.000 2.201 422 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 422 L C 2.178 178.850 176.870 -0.329 0.000 1.105 422 L CA 0.505 55.145 54.840 -0.335 0.000 0.775 422 L CB -0.242 41.697 42.059 -0.201 0.000 0.913 422 L HN 0.123 nan 8.230 nan 0.000 0.440 423 L N -1.287 119.669 121.223 -0.444 0.000 2.093 423 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 423 L C 2.488 179.226 176.870 -0.220 0.000 1.085 423 L CA 0.601 55.233 54.840 -0.347 0.000 0.755 423 L CB -0.483 41.359 42.059 -0.363 0.000 0.904 423 L HN 0.052 nan 8.230 nan 0.000 0.435 424 V N -0.251 119.517 119.914 -0.242 0.000 2.295 424 V HA -0.235 3.884 4.120 -0.000 0.000 0.246 424 V C 2.549 178.585 176.094 -0.096 0.000 1.049 424 V CA 1.665 63.864 62.300 -0.169 0.000 1.024 424 V CB -0.459 31.233 31.823 -0.219 0.000 0.648 424 V HN 0.438 nan 8.190 nan 0.000 0.447 425 E N 0.008 120.152 120.200 -0.092 0.000 2.072 425 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 425 E C 2.326 178.925 176.600 -0.002 0.000 0.985 425 E CA 0.712 57.102 56.400 -0.018 0.000 0.801 425 E CB -0.527 29.193 29.700 0.033 0.000 0.750 425 E HN 0.350 nan 8.360 nan 0.000 0.452 426 R N 1.539 122.026 120.500 -0.021 0.000 2.091 426 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 426 R C 1.723 178.071 176.300 0.080 0.000 1.136 426 R CA 1.310 57.420 56.100 0.018 0.000 0.959 426 R CB -0.567 29.718 30.300 -0.025 0.000 0.856 426 R HN 0.278 nan 8.270 nan 0.000 0.437 427 N N 0.301 119.037 118.700 0.060 0.000 2.084 427 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 427 N C 1.772 177.350 175.510 0.114 0.000 1.030 427 N CA 1.307 54.449 53.050 0.154 0.000 0.849 427 N CB 0.003 38.539 38.487 0.081 0.000 1.012 427 N HN 0.280 nan 8.380 nan 0.000 0.423 428 K N 1.395 121.825 120.400 0.049 0.000 1.991 428 K HA -0.128 4.192 4.320 -0.000 0.000 0.212 428 K C 1.943 178.554 176.600 0.018 0.000 1.049 428 K CA 1.347 57.650 56.287 0.028 0.000 0.932 428 K CB -0.048 32.461 32.500 0.015 0.000 0.717 428 K HN 0.120 nan 8.250 nan 0.000 0.441 429 K N 0.428 120.842 120.400 0.022 0.000 2.147 429 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 429 K C 1.774 178.372 176.600 -0.004 0.000 1.049 429 K CA 0.995 57.289 56.287 0.012 0.000 0.936 429 K CB 0.111 32.625 32.500 0.022 0.000 0.722 429 K HN 0.111 nan 8.250 nan 0.000 0.446 430 Q N -0.575 119.230 119.800 0.008 0.000 2.280 430 Q HA 0.107 4.447 4.340 -0.000 0.000 0.201 430 Q C 0.573 176.416 176.000 -0.262 0.000 0.890 430 Q CA 0.481 56.239 55.803 -0.075 0.000 0.947 430 Q CB 1.156 29.920 28.738 0.044 0.000 1.081 430 Q HN 0.480 nan 8.270 nan 0.000 0.502 431 G N 0.907 109.614 108.800 -0.155 0.000 2.225 431 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 431 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 431 G C -0.346 174.413 174.900 -0.236 0.000 1.060 431 G CA 0.109 45.100 45.100 -0.181 0.000 0.833 431 G HN 0.336 nan 8.290 nan 0.000 0.498 432 Y N -0.415 119.878 120.300 -0.011 0.000 2.458 432 Y HA 0.511 5.061 4.550 -0.000 0.000 0.322 432 Y C -1.491 174.406 175.900 -0.005 0.000 1.259 432 Y CA -2.462 55.632 58.100 -0.010 0.000 1.302 432 Y CB 1.057 39.506 38.460 -0.019 0.000 1.314 432 Y HN 0.030 nan 8.280 nan 0.000 0.509 433 P HA -0.052 nan 4.420 nan 0.000 0.264 433 P C -1.198 176.151 177.300 0.081 0.000 1.179 433 P CA 0.059 63.226 63.100 0.111 0.000 0.763 433 P CB 0.316 32.074 31.700 0.097 0.000 0.806 434 A N 3.323 126.180 122.820 0.060 0.000 2.545 434 A HA 0.224 4.544 4.320 -0.000 0.000 0.253 434 A C -0.262 177.348 177.584 0.043 0.000 1.074 434 A CA 0.287 52.351 52.037 0.045 0.000 0.760 434 A CB -0.811 18.214 19.000 0.041 0.000 1.005 434 A HN 0.538 nan 8.150 nan 0.000 0.506 435 L N 2.962 124.200 121.223 0.024 0.000 2.341 435 L HA 0.602 4.942 4.340 -0.000 0.000 0.278 435 L C -0.486 176.384 176.870 0.001 0.000 1.005 435 L CA -0.308 54.537 54.840 0.008 0.000 0.818 435 L CB 1.741 43.780 42.059 -0.034 0.000 1.259 435 L HN 0.804 nan 8.230 nan 0.000 0.418 436 H N 3.153 122.168 119.070 -0.092 0.000 2.529 436 H HA 0.729 5.285 4.556 -0.000 0.000 0.348 436 H C -1.607 173.618 175.328 -0.171 0.000 1.079 436 H CA -0.566 55.381 56.048 -0.168 0.000 1.198 436 H CB 1.690 31.323 29.762 -0.216 0.000 1.521 436 H HN 0.397 nan 8.280 nan 0.000 0.514 437 V N 6.736 126.216 119.914 -0.723 0.000 2.409 437 V HA 0.252 4.372 4.120 -0.000 0.000 0.291 437 V C -0.450 175.305 176.094 -0.564 0.000 1.020 437 V CA -0.579 61.456 62.300 -0.440 0.000 0.848 437 V CB 0.802 32.438 31.823 -0.312 0.000 0.990 437 V HN 0.664 nan 8.190 nan 0.000 0.430 438 F N 2.543 122.357 119.950 -0.228 0.000 2.389 438 F HA 0.357 4.884 4.527 -0.000 0.000 0.337 438 F C 1.224 177.037 175.800 0.021 0.000 1.112 438 F CA 0.464 58.372 58.000 -0.153 0.000 1.192 438 F CB 1.498 40.344 39.000 -0.257 0.000 1.185 438 F HN 0.524 nan 8.300 nan 0.000 0.552 439 S N 0.718 116.657 115.700 0.397 0.000 2.573 439 S HA -0.022 4.448 4.470 -0.000 0.000 0.277 439 S C 1.448 176.302 174.600 0.423 0.000 1.346 439 S CA -0.049 58.394 58.200 0.406 0.000 1.034 439 S CB 0.693 64.255 63.200 0.605 0.000 0.879 439 S HN 0.837 nan 8.310 nan 0.000 0.528 440 T N 1.901 116.592 114.554 0.228 0.000 2.977 440 T HA -0.040 4.310 4.350 -0.000 0.000 0.271 440 T C 1.225 175.983 174.700 0.096 0.000 1.105 440 T CA 1.110 63.301 62.100 0.152 0.000 1.116 440 T CB -0.622 68.263 68.868 0.027 0.000 0.878 440 T HN 0.626 nan 8.240 nan 0.000 0.509 441 F N -0.263 119.962 119.950 0.458 0.000 2.743 441 F HA 0.311 4.838 4.527 -0.000 0.000 0.297 441 F C 1.765 177.707 175.800 0.235 0.000 1.131 441 F CA -0.721 57.522 58.000 0.404 0.000 1.426 441 F CB -0.394 38.913 39.000 0.511 0.000 1.116 441 F HN 0.092 nan 8.300 nan 0.000 0.583 442 F N 0.441 120.533 119.950 0.236 0.000 2.026 442 F HA -0.314 4.213 4.527 -0.000 0.000 0.296 442 F C 2.510 178.096 175.800 -0.356 0.000 1.133 442 F CA 1.727 59.529 58.000 -0.330 0.000 1.188 442 F CB -1.073 37.906 39.000 -0.035 0.000 0.968 442 F HN 0.031 nan 8.300 nan 0.000 0.476 443 Y N 1.521 121.602 120.300 -0.365 0.000 2.114 443 Y HA -0.152 4.398 4.550 -0.000 0.000 0.282 443 Y C -0.791 174.855 175.900 -0.423 0.000 1.165 443 Y CA 2.249 60.054 58.100 -0.492 0.000 1.148 443 Y CB -1.945 36.415 38.460 -0.167 0.000 0.972 443 Y HN 0.093 nan 8.280 nan 0.000 0.504 444 P HA -0.162 nan 4.420 nan 0.000 0.217 444 P C 1.337 178.410 177.300 -0.378 0.000 1.150 444 P CA 2.183 65.111 63.100 -0.287 0.000 0.832 444 P CB -0.009 31.655 31.700 -0.060 0.000 0.787 445 K N -0.465 119.693 120.400 -0.404 0.000 2.057 445 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 445 K C 1.879 178.148 176.600 -0.552 0.000 1.049 445 K CA 0.975 57.007 56.287 -0.424 0.000 0.931 445 K CB -1.132 31.051 32.500 -0.528 0.000 0.714 445 K HN -0.042 nan 8.250 nan 0.000 0.440 446 L N 1.227 121.953 121.223 -0.828 0.000 2.017 446 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 446 L C 2.005 178.530 176.870 -0.576 0.000 1.073 446 L CA 1.920 56.293 54.840 -0.778 0.000 0.745 446 L CB -0.558 40.836 42.059 -1.109 0.000 0.894 446 L HN 0.105 nan 8.230 nan 0.000 0.432 447 K N -0.879 119.098 120.400 -0.706 0.000 2.147 447 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 447 K C 1.999 178.404 176.600 -0.326 0.000 1.049 447 K CA 1.580 57.539 56.287 -0.547 0.000 0.936 447 K CB -0.082 32.015 32.500 -0.671 0.000 0.722 447 K HN 0.653 nan 8.250 nan 0.000 0.446 448 S N -2.119 113.404 115.700 -0.295 0.000 2.492 448 S HA 0.098 4.568 4.470 -0.000 0.000 0.218 448 S C 1.701 176.206 174.600 -0.159 0.000 1.016 448 S CA 0.260 58.345 58.200 -0.192 0.000 0.916 448 S CB 0.932 64.037 63.200 -0.158 0.000 0.791 448 S HN 0.320 nan 8.310 nan 0.000 0.513 449 G N 0.308 108.994 108.800 -0.190 0.000 3.062 449 G HA2 0.546 4.506 3.960 -0.000 0.000 0.228 449 G HA3 0.546 4.506 3.960 -0.000 0.000 0.228 449 G C 0.794 175.619 174.900 -0.124 0.000 1.094 449 G CA 0.110 45.126 45.100 -0.140 0.000 0.782 449 G HN 1.122 nan 8.290 nan 0.000 0.541 450 G N -0.537 108.173 108.800 -0.151 0.000 2.782 450 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.228 450 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.228 450 G C 0.447 175.321 174.900 -0.044 0.000 1.372 450 G CA 0.192 45.245 45.100 -0.077 0.000 0.862 450 G HN 0.544 nan 8.290 nan 0.000 0.547 451 Y N 0.541 120.819 120.300 -0.037 0.000 2.128 451 Y HA -0.170 4.380 4.550 -0.000 0.000 0.284 451 Y C 3.137 179.064 175.900 0.046 0.000 1.154 451 Y CA 2.975 61.101 58.100 0.044 0.000 1.149 451 Y CB -0.186 38.306 38.460 0.054 0.000 0.976 451 Y HN 0.503 nan 8.280 nan 0.000 0.505 452 Q N 0.125 119.900 119.800 -0.041 0.000 2.152 452 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 452 Q C 2.470 178.395 176.000 -0.126 0.000 0.985 452 Q CA 1.548 57.295 55.803 -0.092 0.000 0.863 452 Q CB -0.905 27.842 28.738 0.014 0.000 0.904 452 Q HN 0.644 nan 8.270 nan 0.000 0.422 453 A N 0.293 123.036 122.820 -0.127 0.000 2.121 453 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 453 A C 1.896 179.393 177.584 -0.146 0.000 1.154 453 A CA 1.458 53.428 52.037 -0.110 0.000 0.679 453 A CB -0.024 18.889 19.000 -0.146 0.000 0.795 453 A HN 0.266 nan 8.150 nan 0.000 0.458 454 V N -3.933 115.822 119.914 -0.264 0.000 3.432 454 V HA 0.232 4.352 4.120 -0.000 0.000 0.298 454 V C 1.573 177.674 176.094 0.012 0.000 1.464 454 V CA 0.647 62.767 62.300 -0.300 0.000 1.046 454 V CB -0.415 31.074 31.823 -0.557 0.000 0.887 454 V HN 0.419 nan 8.190 nan 0.000 0.441 455 K N 1.776 122.021 120.400 -0.259 0.000 2.144 455 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 455 K C 2.023 178.693 176.600 0.116 0.000 1.047 455 K CA 2.390 58.489 56.287 -0.313 0.000 0.927 455 K CB -0.095 32.202 32.500 -0.339 0.000 0.716 455 K HN 0.536 nan 8.250 nan 0.000 0.454 456 R N -1.282 119.367 120.500 0.247 0.000 2.310 456 R HA -0.002 4.338 4.340 -0.000 0.000 0.202 456 R C 1.066 177.576 176.300 0.351 0.000 0.933 456 R CA 0.481 56.740 56.100 0.264 0.000 1.054 456 R CB 0.013 30.424 30.300 0.184 0.000 0.985 456 R HN 0.272 nan 8.270 nan 0.000 0.489 457 W N 0.708 122.117 121.300 0.182 0.000 2.961 457 W HA -0.012 4.648 4.660 0.000 0.000 0.240 457 W C 1.130 177.758 176.519 0.182 0.000 1.305 457 W CA 0.950 58.431 57.345 0.227 0.000 1.465 457 W CB -0.064 29.629 29.460 0.389 0.000 1.135 457 W HN 0.009 nan 8.180 nan 0.000 0.688 458 T N -2.244 112.526 114.554 0.360 0.000 3.252 458 T HA 0.172 4.522 4.350 -0.000 0.000 0.286 458 T C 0.397 175.167 174.700 0.118 0.000 1.013 458 T CA -0.763 61.448 62.100 0.186 0.000 0.914 458 T CB -0.536 68.445 68.868 0.188 0.000 1.131 458 T HN 0.105 nan 8.240 nan 0.000 0.529 459 K N 1.058 121.530 120.400 0.121 0.000 2.484 459 K HA 0.416 4.736 4.320 -0.000 0.000 0.280 459 K C 1.292 177.922 176.600 0.050 0.000 1.013 459 K CA 0.452 56.787 56.287 0.080 0.000 1.029 459 K CB -0.262 32.275 32.500 0.062 0.000 0.902 459 K HN 0.325 nan 8.250 nan 0.000 0.481 460 G N 0.665 109.491 108.800 0.043 0.000 2.159 460 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.256 460 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.256 460 G C -0.258 174.653 174.900 0.019 0.000 0.977 460 G CA 0.113 45.230 45.100 0.029 0.000 0.652 460 G HN 0.782 nan 8.290 nan 0.000 0.531 461 V N -0.077 119.843 119.914 0.010 0.000 2.971 461 V HA 0.722 4.842 4.120 -0.000 0.000 0.309 461 V C -0.763 175.308 176.094 -0.037 0.000 1.130 461 V CA -0.621 61.661 62.300 -0.031 0.000 0.964 461 V CB 2.026 33.791 31.823 -0.095 0.000 1.029 461 V HN 0.374 nan 8.190 nan 0.000 0.427 462 N N 5.583 124.264 118.700 -0.032 0.000 2.558 462 N HA 0.321 5.061 4.740 -0.000 0.000 0.242 462 N C 0.917 176.376 175.510 -0.085 0.000 0.979 462 N CA -0.549 52.510 53.050 0.014 0.000 0.931 462 N CB 1.303 39.845 38.487 0.092 0.000 1.122 462 N HN 0.780 nan 8.380 nan 0.000 0.508 463 L N 2.723 123.800 121.223 -0.243 0.000 2.089 463 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 463 L C 1.233 177.876 176.870 -0.378 0.000 1.079 463 L CA 1.657 56.230 54.840 -0.444 0.000 0.758 463 L CB -0.371 41.323 42.059 -0.607 0.000 0.891 463 L HN 0.621 nan 8.230 nan 0.000 0.433 464 F N -0.556 119.417 119.950 0.038 0.000 2.771 464 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 464 F C 2.179 178.013 175.800 0.057 0.000 1.177 464 F CA 0.546 58.589 58.000 0.073 0.000 1.450 464 F CB -0.304 38.742 39.000 0.077 0.000 1.114 464 F HN 0.089 nan 8.300 nan 0.000 0.587 465 E N -0.581 119.698 120.200 0.132 0.000 2.474 465 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 465 E C 0.909 177.546 176.600 0.061 0.000 1.039 465 E CA -0.100 56.357 56.400 0.096 0.000 0.881 465 E CB 0.310 30.052 29.700 0.070 0.000 0.970 465 E HN 0.253 nan 8.360 nan 0.000 0.486 466 Q N -0.116 119.706 119.800 0.037 0.000 2.222 466 Q HA 0.169 4.509 4.340 -0.000 0.000 0.211 466 Q C 0.608 176.647 176.000 0.064 0.000 1.013 466 Q CA 0.233 56.059 55.803 0.037 0.000 0.993 466 Q CB 0.739 29.486 28.738 0.016 0.000 1.151 466 Q HN 0.123 nan 8.270 nan 0.000 0.544 467 E N -0.468 119.772 120.200 0.066 0.000 2.364 467 E HA 0.284 4.634 4.350 -0.000 0.000 0.203 467 E C -0.025 176.627 176.600 0.086 0.000 0.888 467 E CA 0.246 56.690 56.400 0.075 0.000 0.989 467 E CB 0.999 30.737 29.700 0.064 0.000 0.985 467 E HN 0.376 nan 8.360 nan 0.000 0.499 468 I N 2.024 122.644 120.570 0.082 0.000 2.499 468 I HA 0.371 4.540 4.170 -0.000 0.000 0.288 468 I C -0.906 175.273 176.117 0.103 0.000 1.048 468 I CA -0.663 60.692 61.300 0.092 0.000 1.062 468 I CB 2.225 40.266 38.000 0.069 0.000 1.238 468 I HN -0.099 nan 8.210 nan 0.000 0.426 469 I N 6.697 127.352 120.570 0.141 0.000 2.406 469 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 469 I C -0.651 175.575 176.117 0.182 0.000 0.999 469 I CA -0.576 60.834 61.300 0.183 0.000 1.124 469 I CB 1.812 39.959 38.000 0.245 0.000 1.289 469 I HN 0.291 nan 8.210 nan 0.000 0.441 470 L N 6.831 128.144 121.223 0.151 0.000 2.307 470 L HA 0.596 4.936 4.340 -0.000 0.000 0.284 470 L C -0.714 176.280 176.870 0.207 0.000 1.023 470 L CA -0.919 54.003 54.840 0.138 0.000 0.810 470 L CB 1.944 44.041 42.059 0.064 0.000 1.231 470 L HN 0.271 nan 8.230 nan 0.000 0.423 471 V N 3.780 123.812 119.914 0.198 0.000 2.357 471 V HA 0.305 4.425 4.120 -0.000 0.000 0.281 471 V C -2.315 173.881 176.094 0.169 0.000 1.015 471 V CA -1.706 60.728 62.300 0.223 0.000 0.827 471 V CB 1.455 33.388 31.823 0.183 0.000 1.018 471 V HN 0.579 nan 8.190 nan 0.000 0.432 472 P HA 0.261 nan 4.420 nan 0.000 0.271 472 P C -0.687 176.743 177.300 0.217 0.000 1.216 472 P CA -0.030 63.201 63.100 0.218 0.000 0.771 472 P CB 0.552 32.397 31.700 0.241 0.000 0.864 473 I N 3.234 123.906 120.570 0.171 0.000 2.354 473 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 473 I C 0.242 176.343 176.117 -0.027 0.000 1.007 473 I CA -0.170 61.139 61.300 0.015 0.000 1.167 473 I CB 0.379 38.330 38.000 -0.082 0.000 1.320 473 I HN 0.450 nan 8.210 nan 0.000 0.458 474 H N 7.042 125.924 119.070 -0.314 0.000 2.541 474 H HA 0.456 5.011 4.556 -0.000 0.000 0.316 474 H C -0.643 174.433 175.328 -0.419 0.000 1.043 474 H CA -0.698 54.869 56.048 -0.800 0.000 1.232 474 H CB 1.261 30.319 29.762 -1.174 0.000 1.406 474 H HN 0.544 nan 8.280 nan 0.000 0.469 475 R N 5.690 125.963 120.500 -0.377 0.000 2.473 475 R HA 0.215 4.555 4.340 -0.000 0.000 0.303 475 R C -0.326 175.778 176.300 -0.326 0.000 1.002 475 R CA -0.376 55.556 56.100 -0.281 0.000 0.884 475 R CB 0.451 30.691 30.300 -0.100 0.000 1.173 475 R HN 0.906 nan 8.270 nan 0.000 0.464 476 K N 0.378 120.545 120.400 -0.388 0.000 1.957 476 K HA -0.266 4.054 4.320 -0.000 0.000 0.155 476 K C 0.796 177.167 176.600 -0.383 0.000 1.342 476 K CA 1.770 57.876 56.287 -0.301 0.000 0.382 476 K CB -1.292 31.109 32.500 -0.165 0.000 0.664 476 K HN 0.464 nan 8.250 nan 0.000 0.799 477 V N -0.990 118.768 119.914 -0.260 0.000 3.647 477 V HA 0.184 4.304 4.120 -0.000 0.000 0.279 477 V C 0.456 176.328 176.094 -0.370 0.000 1.314 477 V CA 0.721 62.805 62.300 -0.360 0.000 1.125 477 V CB -0.259 31.256 31.823 -0.515 0.000 0.907 477 V HN 0.503 nan 8.190 nan 0.000 0.434 478 H N -0.158 118.700 119.070 -0.353 0.000 2.467 478 H HA 0.581 5.137 4.556 -0.000 0.000 0.331 478 H C -1.475 173.686 175.328 -0.279 0.000 1.120 478 H CA -1.265 54.628 56.048 -0.259 0.000 1.270 478 H CB 1.084 30.756 29.762 -0.151 0.000 1.466 478 H HN 0.430 nan 8.280 nan 0.000 0.504 479 W N 3.659 124.592 121.300 -0.612 0.000 2.573 479 W HA 0.511 5.171 4.660 -0.000 0.000 0.326 479 W C -0.430 175.715 176.519 -0.623 0.000 1.049 479 W CA -0.378 56.697 57.345 -0.450 0.000 1.220 479 W CB 1.686 30.956 29.460 -0.316 0.000 1.373 479 W HN 0.776 nan 8.180 nan 0.000 0.507 480 S N 1.783 117.438 115.700 -0.074 0.000 2.705 480 S HA 0.853 5.323 4.470 -0.000 0.000 0.280 480 S C -1.876 172.731 174.600 0.011 0.000 1.174 480 S CA -0.935 57.213 58.200 -0.086 0.000 0.823 480 S CB 1.957 65.099 63.200 -0.096 0.000 1.162 480 S HN 0.442 nan 8.310 nan 0.000 0.487 481 L N 0.693 121.863 121.223 -0.087 0.000 2.431 481 L HA 0.813 5.153 4.340 -0.000 0.000 0.266 481 L C -1.684 175.161 176.870 -0.042 0.000 0.978 481 L CA -0.519 54.320 54.840 -0.001 0.000 0.822 481 L CB 2.097 44.219 42.059 0.104 0.000 1.310 481 L HN 0.712 nan 8.230 nan 0.000 0.409 482 V N 5.122 125.077 119.914 0.069 0.000 2.417 482 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 482 V C -0.616 175.550 176.094 0.120 0.000 1.024 482 V CA -0.631 61.741 62.300 0.121 0.000 0.861 482 V CB 1.971 33.873 31.823 0.131 0.000 0.985 482 V HN 0.526 nan 8.190 nan 0.000 0.436 483 V N 6.639 126.626 119.914 0.121 0.000 2.417 483 V HA 0.511 4.631 4.120 -0.000 0.000 0.291 483 V C -0.186 176.013 176.094 0.175 0.000 1.024 483 V CA -0.418 61.961 62.300 0.131 0.000 0.861 483 V CB 1.733 33.614 31.823 0.096 0.000 0.985 483 V HN 0.667 nan 8.190 nan 0.000 0.436 484 I N 3.985 124.674 120.570 0.199 0.000 2.354 484 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 484 I C -0.408 175.850 176.117 0.236 0.000 1.007 484 I CA -0.211 61.247 61.300 0.263 0.000 1.167 484 I CB 1.401 39.571 38.000 0.284 0.000 1.320 484 I HN 0.526 nan 8.210 nan 0.000 0.458 485 D N 6.890 127.423 120.400 0.221 0.000 2.443 485 D HA 0.190 4.830 4.640 -0.000 0.000 0.221 485 D C 0.707 177.076 176.300 0.116 0.000 1.097 485 D CA -0.398 53.686 54.000 0.140 0.000 0.865 485 D CB 1.482 42.334 40.800 0.088 0.000 1.034 485 D HN 0.325 nan 8.370 nan 0.000 0.511 486 L N 3.753 125.064 121.223 0.147 0.000 2.275 486 L HA -0.018 4.322 4.340 -0.000 0.000 0.215 486 L C 2.409 179.278 176.870 -0.001 0.000 1.119 486 L CA 1.038 55.959 54.840 0.135 0.000 0.790 486 L CB -0.312 41.875 42.059 0.214 0.000 0.919 486 L HN 0.300 nan 8.230 nan 0.000 0.443 487 R N -0.216 120.288 120.500 0.007 0.000 2.115 487 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 487 R C 1.568 177.822 176.300 -0.078 0.000 1.111 487 R CA 1.031 57.120 56.100 -0.019 0.000 0.976 487 R CB -0.165 30.140 30.300 0.008 0.000 0.870 487 R HN 0.337 nan 8.270 nan 0.000 0.445 488 K N -0.046 120.290 120.400 -0.108 0.000 2.374 488 K HA 0.163 4.483 4.320 -0.000 0.000 0.202 488 K C -0.277 176.141 176.600 -0.304 0.000 1.040 488 K CA -0.155 56.044 56.287 -0.147 0.000 1.085 488 K CB 0.786 33.243 32.500 -0.072 0.000 0.873 488 K HN -0.077 nan 8.250 nan 0.000 0.539 489 K N 0.866 120.942 120.400 -0.540 0.000 3.393 489 K HA -0.204 4.116 4.320 -0.000 0.000 0.272 489 K C -0.948 175.325 176.600 -0.544 0.000 1.004 489 K CA 0.314 55.798 56.287 -1.339 0.000 0.764 489 K CB -1.900 29.696 32.500 -1.507 0.000 1.373 489 K HN 0.353 nan 8.250 nan 0.000 0.458 490 C N 0.868 120.128 119.300 -0.067 0.000 2.797 490 C HA 0.735 5.195 4.460 -0.000 0.000 0.306 490 C C -1.352 173.840 174.990 0.337 0.000 1.207 490 C CA -0.960 58.172 59.018 0.190 0.000 1.507 490 C CB 1.069 28.862 27.740 0.088 0.000 2.028 490 C HN 0.395 nan 8.230 nan 0.000 0.475 491 L N 4.955 126.397 121.223 0.364 0.000 2.349 491 L HA 0.585 4.925 4.340 -0.000 0.000 0.278 491 L C -0.253 176.785 176.870 0.279 0.000 0.996 491 L CA 0.086 55.117 54.840 0.319 0.000 0.825 491 L CB 1.556 43.798 42.059 0.305 0.000 1.243 491 L HN 0.594 nan 8.230 nan 0.000 0.412 492 K N 2.681 123.212 120.400 0.217 0.000 2.221 492 K HA 0.444 4.764 4.320 -0.000 0.000 0.258 492 K C -1.508 175.188 176.600 0.161 0.000 0.944 492 K CA -0.852 55.544 56.287 0.181 0.000 0.823 492 K CB 2.254 34.825 32.500 0.119 0.000 1.113 492 K HN 0.343 nan 8.250 nan 0.000 0.431 493 Y N 3.369 123.673 120.300 0.007 0.000 2.331 493 Y HA 0.353 4.903 4.550 -0.000 0.000 0.338 493 Y C -1.457 174.393 175.900 -0.083 0.000 0.976 493 Y CA -1.054 57.027 58.100 -0.031 0.000 1.137 493 Y CB 0.629 39.070 38.460 -0.032 0.000 1.172 493 Y HN 0.406 nan 8.280 nan 0.000 0.478 494 L N 6.756 127.605 121.223 -0.623 0.000 2.305 494 L HA 0.421 4.761 4.340 -0.000 0.000 0.284 494 L C -0.798 175.710 176.870 -0.603 0.000 1.013 494 L CA -0.313 54.169 54.840 -0.597 0.000 0.819 494 L CB 1.513 43.203 42.059 -0.615 0.000 1.227 494 L HN 0.600 nan 8.230 nan 0.000 0.417 495 D N 0.464 120.634 120.400 -0.384 0.000 2.863 495 D HA 0.192 4.832 4.640 -0.000 0.000 0.245 495 D C 0.632 176.991 176.300 0.098 0.000 1.211 495 D CA -0.207 53.724 54.000 -0.114 0.000 0.888 495 D CB 2.056 42.806 40.800 -0.082 0.000 1.483 495 D HN 0.488 nan 8.370 nan 0.000 0.533 496 S N 2.685 118.482 115.700 0.163 0.000 2.555 496 S HA -0.048 4.422 4.470 -0.000 0.000 0.230 496 S C 1.286 175.818 174.600 -0.114 0.000 0.978 496 S CA 0.219 58.378 58.200 -0.068 0.000 0.934 496 S CB 0.012 62.843 63.200 -0.615 0.000 0.766 496 S HN 0.478 nan 8.310 nan 0.000 0.533 497 M N 1.041 120.643 119.600 0.004 0.000 2.560 497 M HA 0.343 4.823 4.480 -0.000 0.000 0.297 497 M C 1.406 177.687 176.300 -0.032 0.000 1.201 497 M CA 0.136 55.402 55.300 -0.057 0.000 0.973 497 M CB -0.621 31.878 32.600 -0.169 0.000 1.401 497 M HN 0.538 nan 8.290 nan 0.000 0.497 498 G N 1.072 109.868 108.800 -0.007 0.000 2.180 498 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.263 498 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.263 498 G C 0.279 175.190 174.900 0.019 0.000 0.989 498 G CA 0.442 45.540 45.100 -0.003 0.000 0.692 498 G HN 0.460 nan 8.290 nan 0.000 0.526 499 Q N 0.147 119.987 119.800 0.067 0.000 2.394 499 Q HA 0.612 4.952 4.340 -0.000 0.000 0.248 499 Q C 0.688 176.791 176.000 0.171 0.000 0.992 499 Q CA 0.336 56.197 55.803 0.096 0.000 0.888 499 Q CB 0.464 29.285 28.738 0.137 0.000 1.257 499 Q HN 0.447 nan 8.270 nan 0.000 0.462 500 K N 0.005 120.397 120.400 -0.014 0.000 2.110 500 K HA 0.605 4.925 4.320 -0.000 0.000 0.263 500 K C -0.141 176.199 176.600 -0.434 0.000 0.975 500 K CA -0.275 55.916 56.287 -0.160 0.000 0.895 500 K CB 1.401 33.657 32.500 -0.406 0.000 1.060 500 K HN 0.758 nan 8.250 nan 0.000 0.448 501 G N 1.461 109.865 108.800 -0.660 0.000 4.959 501 G HA2 0.098 4.058 3.960 -0.000 0.000 0.297 501 G HA3 0.098 4.058 3.960 -0.000 0.000 0.297 501 G C 0.155 174.791 174.900 -0.440 0.000 1.351 501 G CA -0.230 44.232 45.100 -1.063 0.000 1.016 501 G HN 0.767 nan 8.290 nan 0.000 0.592 502 H N -0.135 118.773 119.070 -0.270 0.000 2.293 502 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 502 H C 2.785 177.947 175.328 -0.276 0.000 1.082 502 H CA 1.278 57.193 56.048 -0.221 0.000 1.308 502 H CB 0.442 30.184 29.762 -0.034 0.000 1.375 502 H HN 0.324 nan 8.280 nan 0.000 0.495 503 R N 1.241 121.702 120.500 -0.065 0.000 2.091 503 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 503 R C 2.213 178.458 176.300 -0.091 0.000 1.136 503 R CA 1.195 57.251 56.100 -0.073 0.000 0.959 503 R CB -0.581 29.683 30.300 -0.060 0.000 0.856 503 R HN 0.347 nan 8.270 nan 0.000 0.437 504 I N -0.719 119.757 120.570 -0.158 0.000 2.163 504 I HA -0.389 3.781 4.170 -0.000 0.000 0.243 504 I C 2.205 178.268 176.117 -0.090 0.000 1.085 504 I CA 1.360 62.585 61.300 -0.124 0.000 1.347 504 I CB -0.324 37.465 38.000 -0.352 0.000 1.044 504 I HN 0.247 nan 8.210 nan 0.000 0.408 505 C N 0.292 119.491 119.300 -0.169 0.000 2.425 505 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 505 C C 2.769 177.685 174.990 -0.123 0.000 1.280 505 C CA 0.898 59.835 59.018 -0.135 0.000 1.744 505 C CB -1.016 26.572 27.740 -0.253 0.000 1.989 505 C HN 0.522 nan 8.230 nan 0.000 0.491 506 E N 0.679 120.778 120.200 -0.168 0.000 2.051 506 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 506 E C 1.948 178.528 176.600 -0.034 0.000 0.991 506 E CA 1.201 57.542 56.400 -0.098 0.000 0.799 506 E CB -0.122 29.527 29.700 -0.085 0.000 0.748 506 E HN 0.621 nan 8.360 nan 0.000 0.449 507 I N 0.729 121.294 120.570 -0.008 0.000 2.286 507 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 507 I C 2.298 178.456 176.117 0.068 0.000 1.115 507 I CA 0.802 62.115 61.300 0.022 0.000 1.392 507 I CB -0.082 37.940 38.000 0.036 0.000 1.065 507 I HN 0.202 nan 8.210 nan 0.000 0.418 508 L N -0.355 120.927 121.223 0.098 0.000 2.156 508 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 508 L C 2.430 179.373 176.870 0.122 0.000 1.095 508 L CA 0.607 55.537 54.840 0.150 0.000 0.770 508 L CB -0.333 41.808 42.059 0.137 0.000 0.914 508 L HN 0.266 nan 8.230 nan 0.000 0.439 509 L N -0.116 121.116 121.223 0.014 0.000 2.093 509 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 509 L C 2.514 179.323 176.870 -0.101 0.000 1.085 509 L CA 1.637 56.417 54.840 -0.099 0.000 0.755 509 L CB -0.490 41.506 42.059 -0.105 0.000 0.904 509 L HN 0.214 nan 8.230 nan 0.000 0.435 510 Q N -1.444 118.332 119.800 -0.038 0.000 2.167 510 Q HA -0.281 4.059 4.340 -0.000 0.000 0.202 510 Q C 2.132 178.109 176.000 -0.038 0.000 0.970 510 Q CA 2.018 57.791 55.803 -0.050 0.000 0.855 510 Q CB -0.729 27.994 28.738 -0.026 0.000 0.911 510 Q HN 0.661 nan 8.270 nan 0.000 0.438 511 Y N 0.008 120.284 120.300 -0.040 0.000 2.181 511 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 511 Y C 1.604 177.520 175.900 0.027 0.000 1.146 511 Y CA 1.665 59.784 58.100 0.032 0.000 1.164 511 Y CB -0.278 38.233 38.460 0.085 0.000 0.982 511 Y HN 0.151 nan 8.280 nan 0.000 0.515 512 L N 0.208 121.322 121.223 -0.181 0.000 2.042 512 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 512 L C 2.625 179.402 176.870 -0.154 0.000 1.076 512 L CA 1.858 56.586 54.840 -0.186 0.000 0.749 512 L CB -0.677 41.300 42.059 -0.136 0.000 0.893 512 L HN 0.297 nan 8.230 nan 0.000 0.432 513 Q N 0.283 119.955 119.800 -0.213 0.000 2.084 513 Q HA -0.221 4.118 4.340 -0.000 0.000 0.202 513 Q C 1.713 177.545 176.000 -0.280 0.000 0.978 513 Q CA 1.896 57.573 55.803 -0.209 0.000 0.844 513 Q CB -0.191 28.437 28.738 -0.184 0.000 0.898 513 Q HN 0.393 nan 8.270 nan 0.000 0.426 514 D N -0.273 119.874 120.400 -0.421 0.000 2.144 514 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 514 D C 1.676 177.464 176.300 -0.852 0.000 0.978 514 D CA 1.373 54.942 54.000 -0.718 0.000 0.833 514 D CB -0.081 40.120 40.800 -0.998 0.000 0.961 514 D HN 0.433 nan 8.370 nan 0.000 0.470 515 E N 0.784 120.592 120.200 -0.653 0.000 2.047 515 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 515 E C 1.996 178.604 176.600 0.012 0.000 0.987 515 E CA 1.279 57.553 56.400 -0.211 0.000 0.799 515 E CB -0.285 29.289 29.700 -0.211 0.000 0.752 515 E HN -0.015 nan 8.360 nan 0.000 0.449 516 S N -0.514 115.204 115.700 0.029 0.000 2.356 516 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 516 S C 1.902 176.421 174.600 -0.135 0.000 1.032 516 S CA 1.771 59.910 58.200 -0.102 0.000 1.005 516 S CB -0.372 62.604 63.200 -0.373 0.000 0.867 516 S HN 0.203 nan 8.310 nan 0.000 0.449 517 K N 0.766 121.069 120.400 -0.161 0.000 2.148 517 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 517 K C 1.930 178.478 176.600 -0.088 0.000 1.050 517 K CA 2.010 58.218 56.287 -0.132 0.000 0.942 517 K CB -1.045 31.365 32.500 -0.150 0.000 0.724 517 K HN 0.384 nan 8.250 nan 0.000 0.446 518 T N 0.865 115.365 114.554 -0.091 0.000 2.770 518 T HA 0.015 4.364 4.350 -0.000 0.000 0.258 518 T C 1.373 176.107 174.700 0.057 0.000 1.039 518 T CA 1.041 63.145 62.100 0.007 0.000 1.143 518 T CB -0.009 68.916 68.868 0.096 0.000 0.866 518 T HN 0.134 nan 8.240 nan 0.000 0.428 519 K N 1.011 121.458 120.400 0.077 0.000 2.314 519 K HA 0.182 4.502 4.320 -0.000 0.000 0.198 519 K C 1.773 178.407 176.600 0.058 0.000 1.045 519 K CA 0.636 56.980 56.287 0.096 0.000 0.988 519 K CB 0.134 32.727 32.500 0.155 0.000 0.783 519 K HN 0.317 nan 8.250 nan 0.000 0.484 520 R N 0.172 120.679 120.500 0.011 0.000 2.509 520 R HA 0.120 4.460 4.340 -0.000 0.000 0.297 520 R C -0.011 176.264 176.300 -0.042 0.000 0.951 520 R CA -0.096 55.990 56.100 -0.023 0.000 1.103 520 R CB -0.025 30.225 30.300 -0.084 0.000 1.283 520 R HN 0.005 nan 8.270 nan 0.000 0.534 521 N N 1.577 120.252 118.700 -0.041 0.000 2.727 521 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 521 N C -1.493 173.979 175.510 -0.062 0.000 1.048 521 N CA 0.956 53.980 53.050 -0.043 0.000 0.714 521 N CB -0.882 37.591 38.487 -0.023 0.000 0.959 521 N HN 0.452 nan 8.380 nan 0.000 0.544 522 S N -1.458 114.184 115.700 -0.095 0.000 2.536 522 S HA 0.568 5.037 4.470 -0.000 0.000 0.271 522 S C -1.039 173.480 174.600 -0.136 0.000 1.134 522 S CA -1.149 56.987 58.200 -0.106 0.000 0.897 522 S CB 2.035 65.164 63.200 -0.119 0.000 1.094 522 S HN 0.089 nan 8.310 nan 0.000 0.473 523 D N 1.751 122.089 120.400 -0.105 0.000 2.313 523 D HA 0.343 4.983 4.640 -0.000 0.000 0.247 523 D C 0.222 176.462 176.300 -0.101 0.000 1.094 523 D CA -0.265 53.673 54.000 -0.103 0.000 0.925 523 D CB 0.883 41.642 40.800 -0.067 0.000 1.188 523 D HN 0.499 nan 8.370 nan 0.000 0.430 524 L N 1.329 122.491 121.223 -0.101 0.000 2.436 524 L HA 0.116 4.455 4.340 -0.000 0.000 0.265 524 L C 1.132 178.035 176.870 0.056 0.000 1.168 524 L CA -0.184 54.636 54.840 -0.033 0.000 0.815 524 L CB 0.382 42.369 42.059 -0.119 0.000 1.109 524 L HN 0.301 nan 8.230 nan 0.000 0.462 525 N N 1.902 120.713 118.700 0.185 0.000 2.868 525 N HA 0.048 4.788 4.740 -0.000 0.000 0.252 525 N C 0.977 176.666 175.510 0.299 0.000 1.130 525 N CA -0.546 52.608 53.050 0.173 0.000 1.026 525 N CB 0.541 39.110 38.487 0.136 0.000 1.335 525 N HN 0.525 nan 8.380 nan 0.000 0.516 526 L N 3.455 124.791 121.223 0.188 0.000 2.089 526 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 526 L C 1.958 178.968 176.870 0.233 0.000 1.079 526 L CA 1.507 56.464 54.840 0.196 0.000 0.758 526 L CB -0.219 41.880 42.059 0.068 0.000 0.891 526 L HN 0.690 nan 8.230 nan 0.000 0.433 527 L N -1.087 120.229 121.223 0.155 0.000 2.265 527 L HA -0.155 4.184 4.340 -0.000 0.000 0.215 527 L C 1.817 178.752 176.870 0.110 0.000 1.117 527 L CA 0.760 55.666 54.840 0.110 0.000 0.782 527 L CB -0.551 41.548 42.059 0.065 0.000 0.914 527 L HN 0.307 nan 8.230 nan 0.000 0.441 528 E N -1.419 118.865 120.200 0.139 0.000 2.474 528 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 528 E C -0.156 176.421 176.600 -0.037 0.000 1.039 528 E CA 0.056 56.471 56.400 0.025 0.000 0.881 528 E CB 0.098 29.771 29.700 -0.046 0.000 0.970 528 E HN 0.266 nan 8.360 nan 0.000 0.486 529 W N 0.792 122.120 121.300 0.045 0.000 2.381 529 W HA 0.395 5.055 4.660 -0.000 0.000 0.329 529 W C 0.710 177.267 176.519 0.064 0.000 1.157 529 W CA -0.151 57.234 57.345 0.067 0.000 1.240 529 W CB 1.224 30.736 29.460 0.087 0.000 1.199 529 W HN -0.350 nan 8.180 nan 0.000 0.579 530 T N 1.453 116.180 114.554 0.289 0.000 2.896 530 T HA 0.575 4.925 4.350 -0.000 0.000 0.297 530 T C -1.445 173.420 174.700 0.275 0.000 1.108 530 T CA -0.577 61.633 62.100 0.184 0.000 1.004 530 T CB 0.916 69.820 68.868 0.059 0.000 1.159 530 T HN 0.525 nan 8.240 nan 0.000 0.499 531 H N 0.474 119.645 119.070 0.168 0.000 2.895 531 H HA 0.813 5.369 4.556 -0.000 0.000 0.373 531 H C -1.402 174.058 175.328 0.219 0.000 1.174 531 H CA -0.772 55.389 56.048 0.189 0.000 1.144 531 H CB 1.481 31.338 29.762 0.158 0.000 1.793 531 H HN 0.775 nan 8.280 nan 0.000 0.551 532 H N 0.747 119.974 119.070 0.262 0.000 3.029 532 H HA 0.514 5.069 4.556 -0.000 0.000 0.358 532 H C -1.498 173.981 175.328 0.252 0.000 1.129 532 H CA -0.555 55.600 56.048 0.178 0.000 1.230 532 H CB 2.107 31.913 29.762 0.074 0.000 1.827 532 H HN 0.725 nan 8.280 nan 0.000 0.530 533 S N 5.620 121.117 115.700 -0.338 0.000 2.422 533 S HA 0.279 4.749 4.470 -0.000 0.000 0.308 533 S C -0.030 174.205 174.600 -0.609 0.000 1.097 533 S CA -0.864 57.207 58.200 -0.216 0.000 1.099 533 S CB 0.213 63.436 63.200 0.038 0.000 0.976 533 S HN 0.487 nan 8.310 nan 0.000 0.471 534 M N 3.712 123.079 119.600 -0.387 0.000 2.269 534 M HA 0.133 4.612 4.480 -0.000 0.000 0.350 534 M C 0.577 176.750 176.300 -0.212 0.000 1.429 534 M CA 0.490 55.616 55.300 -0.289 0.000 1.063 534 M CB -0.535 31.930 32.600 -0.225 0.000 1.841 534 M HN 0.485 nan 8.290 nan 0.000 0.455 535 K N 4.313 124.595 120.400 -0.197 0.000 2.180 535 K HA 0.139 4.459 4.320 -0.000 0.000 0.251 535 K C -1.491 175.011 176.600 -0.163 0.000 1.014 535 K CA -1.406 54.793 56.287 -0.147 0.000 0.913 535 K CB 0.056 32.494 32.500 -0.103 0.000 1.008 535 K HN 0.293 nan 8.250 nan 0.000 0.490 536 P HA -0.199 nan 4.420 nan 0.000 0.220 536 P C 0.622 177.929 177.300 0.011 0.000 1.144 536 P CA 1.306 64.398 63.100 -0.015 0.000 0.800 536 P CB -0.020 31.696 31.700 0.027 0.000 0.772 537 H N -1.449 117.625 119.070 0.006 0.000 2.562 537 H HA 0.217 4.772 4.556 -0.000 0.000 0.267 537 H C 1.149 176.477 175.328 -0.000 0.000 0.959 537 H CA 0.436 56.488 56.048 0.007 0.000 1.204 537 H CB -0.067 29.703 29.762 0.013 0.000 1.430 537 H HN 0.164 nan 8.280 nan 0.000 0.545 538 E N 1.411 121.331 120.200 -0.466 0.000 2.299 538 E HA 0.153 4.503 4.350 -0.000 0.000 0.193 538 E C 0.700 177.200 176.600 -0.166 0.000 0.998 538 E CA 0.641 56.858 56.400 -0.306 0.000 0.851 538 E CB 0.506 30.007 29.700 -0.333 0.000 0.795 538 E HN 0.610 nan 8.360 nan 0.000 0.492 539 I N -2.503 117.975 120.570 -0.153 0.000 2.802 539 I HA 0.439 4.609 4.170 -0.000 0.000 0.298 539 I C -2.863 173.236 176.117 -0.029 0.000 1.176 539 I CA -3.155 58.060 61.300 -0.142 0.000 1.025 539 I CB 2.314 40.157 38.000 -0.262 0.000 1.243 539 I HN -0.327 nan 8.210 nan 0.000 0.424 540 P HA 0.082 nan 4.420 nan 0.000 0.268 540 P C -1.252 176.213 177.300 0.277 0.000 1.204 540 P CA 0.165 63.338 63.100 0.122 0.000 0.768 540 P CB 0.778 32.490 31.700 0.020 0.000 0.842 541 Q N 1.351 121.242 119.800 0.152 0.000 2.215 541 Q HA 0.239 4.579 4.340 -0.000 0.000 0.256 541 Q C 0.447 176.316 176.000 -0.219 0.000 0.972 541 Q CA -0.682 55.083 55.803 -0.064 0.000 0.889 541 Q CB 1.346 30.065 28.738 -0.032 0.000 1.281 541 Q HN 0.530 nan 8.270 nan 0.000 0.456 542 Q N 0.129 119.554 119.800 -0.624 0.000 2.259 542 Q HA 0.403 4.743 4.340 -0.000 0.000 0.246 542 Q C -0.212 175.756 176.000 -0.053 0.000 0.920 542 Q CA -0.259 55.277 55.803 -0.445 0.000 0.895 542 Q CB 0.723 29.117 28.738 -0.574 0.000 1.220 542 Q HN 0.588 nan 8.270 nan 0.000 0.439 543 L N 1.364 122.647 121.223 0.100 0.000 3.014 543 L HA 0.295 4.635 4.340 -0.000 0.000 0.263 543 L C -0.620 176.321 176.870 0.118 0.000 1.207 543 L CA -0.280 54.620 54.840 0.101 0.000 1.017 543 L CB -0.547 41.587 42.059 0.127 0.000 1.360 543 L HN 0.781 nan 8.230 nan 0.000 0.560 544 N N -1.717 117.066 118.700 0.138 0.000 3.316 544 N HA 0.396 5.136 4.740 -0.000 0.000 0.300 544 N C 0.257 175.872 175.510 0.174 0.000 1.567 544 N CA -0.280 52.869 53.050 0.165 0.000 0.821 544 N CB 0.707 39.336 38.487 0.237 0.000 1.748 544 N HN -0.166 nan 8.380 nan 0.000 0.603 545 G N -1.988 106.944 108.800 0.221 0.000 3.690 545 G HA2 0.270 4.229 3.960 -0.000 0.000 0.283 545 G HA3 0.270 4.229 3.960 -0.000 0.000 0.283 545 G C -0.001 175.205 174.900 0.509 0.000 1.057 545 G CA 0.257 45.530 45.100 0.290 0.000 0.821 545 G HN 0.702 nan 8.290 nan 0.000 0.526 546 S N -1.707 114.272 115.700 0.466 0.000 2.679 546 S HA 0.110 4.580 4.470 -0.000 0.000 0.258 546 S C 0.534 175.415 174.600 0.468 0.000 1.068 546 S CA -0.154 58.423 58.200 0.629 0.000 1.115 546 S CB 0.459 63.942 63.200 0.472 0.000 1.078 546 S HN -0.006 nan 8.310 nan 0.000 0.603 547 D N 2.197 122.809 120.400 0.353 0.000 2.342 547 D HA 0.177 4.817 4.640 -0.000 0.000 0.221 547 D C 1.887 178.386 176.300 0.332 0.000 1.101 547 D CA 0.312 54.507 54.000 0.324 0.000 0.837 547 D CB 0.002 41.051 40.800 0.415 0.000 0.938 547 D HN 0.634 nan 8.370 nan 0.000 0.508 548 C N -0.973 118.463 119.300 0.226 0.000 2.413 548 C HA 0.017 4.477 4.460 -0.000 0.000 0.277 548 C C 2.672 177.713 174.990 0.085 0.000 1.265 548 C CA 0.794 59.899 59.018 0.146 0.000 1.752 548 C CB -1.170 26.650 27.740 0.134 0.000 1.998 548 C HN 0.288 nan 8.230 nan 0.000 0.489 549 G N 0.323 109.132 108.800 0.016 0.000 2.422 549 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.218 549 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.218 549 G C 1.595 176.337 174.900 -0.264 0.000 1.140 549 G CA 0.969 45.897 45.100 -0.286 0.000 0.775 549 G HN 0.437 nan 8.290 nan 0.000 0.545 550 M N -0.266 119.242 119.600 -0.153 0.000 2.200 550 M HA 0.214 4.694 4.480 -0.000 0.000 0.265 550 M C 2.234 178.313 176.300 -0.368 0.000 1.066 550 M CA 0.601 55.735 55.300 -0.276 0.000 1.127 550 M CB -1.024 31.444 32.600 -0.220 0.000 1.379 550 M HN 0.229 nan 8.290 nan 0.000 0.420 551 F N 0.737 120.474 119.950 -0.355 0.000 2.171 551 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 551 F C 2.509 177.879 175.800 -0.717 0.000 1.090 551 F CA 1.512 59.171 58.000 -0.569 0.000 1.293 551 F CB -1.012 37.676 39.000 -0.521 0.000 1.013 551 F HN 0.165 nan 8.300 nan 0.000 0.486 552 T N -1.241 113.193 114.554 -0.199 0.000 2.708 552 T HA -0.211 4.138 4.350 -0.000 0.000 0.266 552 T C 2.201 176.868 174.700 -0.054 0.000 1.037 552 T CA 1.580 63.648 62.100 -0.054 0.000 1.146 552 T CB -0.873 67.979 68.868 -0.026 0.000 0.865 552 T HN 0.329 nan 8.240 nan 0.000 0.435 553 C N 1.453 120.641 119.300 -0.187 0.000 2.429 553 C HA -0.009 4.451 4.460 -0.000 0.000 0.277 553 C C 2.707 177.642 174.990 -0.092 0.000 1.262 553 C CA 0.455 59.385 59.018 -0.147 0.000 1.733 553 C CB -0.615 26.835 27.740 -0.483 0.000 2.010 553 C HN 0.453 nan 8.230 nan 0.000 0.483 554 K N -0.047 120.145 120.400 -0.345 0.000 2.217 554 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 554 K C 1.624 178.324 176.600 0.168 0.000 1.051 554 K CA 1.217 57.275 56.287 -0.383 0.000 0.952 554 K CB -0.646 31.066 32.500 -1.314 0.000 0.736 554 K HN 0.688 nan 8.250 nan 0.000 0.453 555 Y N 1.039 121.431 120.300 0.154 0.000 2.114 555 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 555 Y C 2.522 178.514 175.900 0.154 0.000 1.143 555 Y CA 0.558 58.780 58.100 0.203 0.000 1.135 555 Y CB -0.183 38.355 38.460 0.129 0.000 0.980 555 Y HN 0.070 nan 8.280 nan 0.000 0.499 556 A N 0.255 123.244 122.820 0.282 0.000 1.917 556 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 556 A C 1.763 179.421 177.584 0.122 0.000 1.182 556 A CA 2.237 54.371 52.037 0.162 0.000 0.633 556 A CB -0.912 18.159 19.000 0.118 0.000 0.819 556 A HN 0.519 nan 8.150 nan 0.000 0.448 557 D N -1.669 118.827 120.400 0.161 0.000 2.084 557 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 557 D C 1.713 178.032 176.300 0.032 0.000 0.990 557 D CA 1.662 55.704 54.000 0.070 0.000 0.826 557 D CB -0.350 40.516 40.800 0.110 0.000 0.971 557 D HN 0.490 nan 8.370 nan 0.000 0.453 558 Y N -0.033 120.285 120.300 0.030 0.000 2.163 558 Y HA -0.029 4.521 4.550 -0.000 0.000 0.288 558 Y C 2.382 178.280 175.900 -0.003 0.000 1.136 558 Y CA 0.765 58.886 58.100 0.035 0.000 1.147 558 Y CB -0.605 37.945 38.460 0.150 0.000 0.987 558 Y HN 0.042 nan 8.280 nan 0.000 0.509 559 I N -0.158 120.530 120.570 0.197 0.000 2.226 559 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 559 I C 2.443 178.576 176.117 0.027 0.000 1.100 559 I CA 1.825 63.184 61.300 0.098 0.000 1.374 559 I CB -0.485 37.570 38.000 0.092 0.000 1.057 559 I HN 0.228 nan 8.210 nan 0.000 0.413 560 S N -0.191 115.500 115.700 -0.015 0.000 2.547 560 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 560 S C 1.764 176.259 174.600 -0.174 0.000 0.980 560 S CA 0.556 58.715 58.200 -0.069 0.000 0.941 560 S CB -0.450 62.695 63.200 -0.092 0.000 0.763 560 S HN 0.495 nan 8.310 nan 0.000 0.532 561 R N 0.595 120.940 120.500 -0.259 0.000 2.509 561 R HA 0.250 4.590 4.340 -0.000 0.000 0.300 561 R C -0.506 175.721 176.300 -0.122 0.000 0.985 561 R CA 0.152 55.956 56.100 -0.493 0.000 1.092 561 R CB 0.178 29.974 30.300 -0.840 0.000 1.237 561 R HN 0.154 nan 8.270 nan 0.000 0.546 562 D N 1.690 122.077 120.400 -0.022 0.000 2.811 562 D HA -0.155 4.485 4.640 -0.000 0.000 0.231 562 D C -0.770 175.565 176.300 0.058 0.000 1.157 562 D CA 1.474 55.500 54.000 0.042 0.000 0.716 562 D CB -0.641 40.202 40.800 0.072 0.000 1.077 562 D HN 0.240 nan 8.370 nan 0.000 0.428 563 K N 0.250 120.683 120.400 0.055 0.000 2.183 563 K HA 0.528 4.848 4.320 -0.000 0.000 0.274 563 K C -2.631 174.080 176.600 0.185 0.000 1.009 563 K CA -1.949 54.402 56.287 0.106 0.000 0.888 563 K CB 0.547 33.081 32.500 0.056 0.000 1.078 563 K HN -0.171 nan 8.250 nan 0.000 0.459 564 P HA 0.047 nan 4.420 nan 0.000 0.265 564 P C -0.352 177.037 177.300 0.147 0.000 1.193 564 P CA -0.003 63.166 63.100 0.114 0.000 0.765 564 P CB 0.428 32.176 31.700 0.081 0.000 0.823 565 I N 3.227 123.799 120.570 0.003 0.000 2.357 565 I HA 0.007 4.177 4.170 -0.000 0.000 0.300 565 I C 1.603 177.534 176.117 -0.311 0.000 1.159 565 I CA 0.190 61.346 61.300 -0.240 0.000 1.339 565 I CB -0.370 37.441 38.000 -0.315 0.000 1.458 565 I HN 0.416 nan 8.210 nan 0.000 0.577 566 T N 1.645 116.075 114.554 -0.206 0.000 3.054 566 T HA 0.149 4.499 4.350 -0.000 0.000 0.255 566 T C 0.463 175.125 174.700 -0.063 0.000 1.035 566 T CA -0.456 61.592 62.100 -0.087 0.000 0.941 566 T CB -0.261 68.652 68.868 0.075 0.000 1.026 566 T HN 0.331 nan 8.240 nan 0.000 0.533 567 F N 2.863 122.732 119.950 -0.136 0.000 2.435 567 F HA 0.685 5.212 4.527 -0.000 0.000 0.316 567 F C 0.243 176.056 175.800 0.022 0.000 1.220 567 F CA -0.844 57.146 58.000 -0.017 0.000 1.241 567 F CB -0.027 38.965 39.000 -0.013 0.000 1.234 567 F HN 0.162 nan 8.300 nan 0.000 0.569 568 T N -2.154 112.667 114.554 0.444 0.000 2.804 568 T HA 0.277 4.627 4.350 -0.000 0.000 0.290 568 T C 0.408 175.318 174.700 0.351 0.000 1.099 568 T CA -0.358 61.939 62.100 0.327 0.000 1.011 568 T CB 1.450 70.448 68.868 0.217 0.000 1.291 568 T HN 0.769 nan 8.240 nan 0.000 0.523 569 Q N -0.037 119.978 119.800 0.359 0.000 2.135 569 Q HA -0.206 4.133 4.340 -0.000 0.000 0.204 569 Q C 1.861 177.999 176.000 0.229 0.000 0.981 569 Q CA 2.320 58.334 55.803 0.352 0.000 0.856 569 Q CB -0.827 28.159 28.738 0.413 0.000 0.902 569 Q HN 0.884 nan 8.270 nan 0.000 0.425 570 H N -0.604 118.527 119.070 0.101 0.000 2.390 570 H HA -0.154 4.402 4.556 -0.000 0.000 0.298 570 H C 1.234 176.532 175.328 -0.050 0.000 1.106 570 H CA 1.624 57.691 56.048 0.033 0.000 1.297 570 H CB 0.374 30.154 29.762 0.030 0.000 1.375 570 H HN 0.438 nan 8.280 nan 0.000 0.509 571 Q N -0.578 119.148 119.800 -0.122 0.000 2.451 571 Q HA -0.017 4.323 4.340 -0.000 0.000 0.206 571 Q C 2.144 177.838 176.000 -0.510 0.000 0.947 571 Q CA 0.098 55.644 55.803 -0.427 0.000 0.937 571 Q CB 0.305 28.758 28.738 -0.476 0.000 1.025 571 Q HN 0.426 nan 8.270 nan 0.000 0.511 572 M N 0.282 119.772 119.600 -0.184 0.000 2.149 572 M HA -0.085 4.395 4.480 -0.000 0.000 0.261 572 M C -0.827 175.387 176.300 -0.143 0.000 1.064 572 M CA 1.468 56.716 55.300 -0.087 0.000 1.102 572 M CB -1.854 30.706 32.600 -0.066 0.000 1.369 572 M HN 0.028 nan 8.290 nan 0.000 0.408 573 P HA -0.137 nan 4.420 nan 0.000 0.217 573 P C 1.950 179.125 177.300 -0.208 0.000 1.150 573 P CA 0.881 63.863 63.100 -0.196 0.000 0.832 573 P CB -0.161 31.421 31.700 -0.196 0.000 0.787 574 L N -1.737 119.306 121.223 -0.300 0.000 2.056 574 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 574 L C 1.949 178.685 176.870 -0.224 0.000 1.078 574 L CA 2.071 56.728 54.840 -0.304 0.000 0.749 574 L CB -1.166 40.638 42.059 -0.425 0.000 0.901 574 L HN -0.081 nan 8.230 nan 0.000 0.433 575 F N 1.031 120.860 119.950 -0.201 0.000 2.126 575 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 575 F C 2.845 178.518 175.800 -0.212 0.000 1.096 575 F CA 1.291 59.156 58.000 -0.227 0.000 1.255 575 F CB -0.765 38.034 39.000 -0.335 0.000 0.997 575 F HN 0.099 nan 8.300 nan 0.000 0.479 576 R N 0.232 120.720 120.500 -0.021 0.000 2.083 576 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 576 R C 2.199 178.460 176.300 -0.064 0.000 1.137 576 R CA 1.513 57.564 56.100 -0.083 0.000 0.951 576 R CB -0.340 29.892 30.300 -0.112 0.000 0.851 576 R HN 0.252 nan 8.270 nan 0.000 0.434 577 K N 0.491 120.853 120.400 -0.063 0.000 2.057 577 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 577 K C 2.096 178.710 176.600 0.023 0.000 1.050 577 K CA 1.128 57.392 56.287 -0.038 0.000 0.935 577 K CB -0.044 32.418 32.500 -0.065 0.000 0.715 577 K HN 0.052 nan 8.250 nan 0.000 0.439 578 K N 0.882 121.296 120.400 0.023 0.000 2.057 578 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 578 K C 2.148 178.846 176.600 0.162 0.000 1.049 578 K CA 1.347 57.683 56.287 0.081 0.000 0.931 578 K CB -0.026 32.523 32.500 0.083 0.000 0.714 578 K HN 0.079 nan 8.250 nan 0.000 0.440 579 M N 0.534 120.182 119.600 0.080 0.000 2.213 579 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 579 M C 1.984 178.335 176.300 0.086 0.000 1.062 579 M CA 1.355 56.691 55.300 0.060 0.000 1.105 579 M CB 0.033 32.550 32.600 -0.138 0.000 1.385 579 M HN 0.165 nan 8.290 nan 0.000 0.417 580 V N -0.842 119.105 119.914 0.056 0.000 2.358 580 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 580 V C 1.786 177.927 176.094 0.079 0.000 1.047 580 V CA 2.080 64.392 62.300 0.020 0.000 1.035 580 V CB -0.968 30.848 31.823 -0.012 0.000 0.658 580 V HN 0.804 nan 8.190 nan 0.000 0.452 581 W N 1.307 122.610 121.300 0.005 0.000 2.354 581 W HA -0.129 4.531 4.660 -0.000 0.000 0.315 581 W C 2.433 179.032 176.519 0.133 0.000 1.206 581 W CA 2.331 59.724 57.345 0.080 0.000 1.290 581 W CB -0.133 29.397 29.460 0.118 0.000 1.152 581 W HN 0.350 nan 8.180 nan 0.000 0.489 582 E N 0.031 120.538 120.200 0.510 0.000 2.085 582 E HA -0.275 4.074 4.350 -0.000 0.000 0.194 582 E C 2.082 178.795 176.600 0.188 0.000 0.994 582 E CA 1.908 58.548 56.400 0.400 0.000 0.801 582 E CB -0.534 29.414 29.700 0.414 0.000 0.743 582 E HN 0.405 nan 8.360 nan 0.000 0.453 583 I N 0.775 121.414 120.570 0.115 0.000 2.353 583 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 583 I C 2.313 178.329 176.117 -0.168 0.000 1.119 583 I CA 0.716 62.023 61.300 0.012 0.000 1.417 583 I CB -0.121 37.785 38.000 -0.158 0.000 1.078 583 I HN 0.108 nan 8.210 nan 0.000 0.421 584 L N -0.024 121.027 121.223 -0.287 0.000 2.046 584 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 584 L C 2.299 178.819 176.870 -0.584 0.000 1.077 584 L CA 1.294 55.845 54.840 -0.482 0.000 0.747 584 L CB -0.660 41.011 42.059 -0.647 0.000 0.896 584 L HN 0.386 nan 8.230 nan 0.000 0.432 585 H N -0.316 118.503 119.070 -0.418 0.000 2.539 585 H HA 0.095 4.651 4.556 -0.000 0.000 0.269 585 H C 0.389 175.612 175.328 -0.175 0.000 0.980 585 H CA 0.038 55.833 56.048 -0.421 0.000 1.152 585 H CB 0.295 29.526 29.762 -0.886 0.000 1.407 585 H HN 0.367 nan 8.280 nan 0.000 0.564 586 Q N 0.546 120.379 119.800 0.054 0.000 2.453 586 Q HA -0.241 4.099 4.340 -0.000 0.000 0.294 586 Q C -0.402 175.680 176.000 0.136 0.000 1.295 586 Q CA 0.611 56.519 55.803 0.176 0.000 0.853 586 Q CB -1.035 27.773 28.738 0.116 0.000 1.193 586 Q HN 0.390 nan 8.270 nan 0.000 0.461 587 Q N 0.010 119.902 119.800 0.153 0.000 2.320 587 Q HA 0.573 4.913 4.340 -0.000 0.000 0.272 587 Q C -1.794 174.371 176.000 0.275 0.000 1.023 587 Q CA -0.511 55.399 55.803 0.178 0.000 0.855 587 Q CB 1.436 30.273 28.738 0.165 0.000 1.367 587 Q HN 0.271 nan 8.270 nan 0.000 0.406 588 L N 3.978 125.325 121.223 0.206 0.000 2.379 588 L HA 0.572 4.912 4.340 -0.000 0.000 0.269 588 L C -0.021 176.963 176.870 0.189 0.000 1.084 588 L CA -0.865 54.098 54.840 0.204 0.000 0.802 588 L CB 0.798 42.911 42.059 0.090 0.000 1.175 588 L HN 0.603 nan 8.230 nan 0.000 0.448 589 L N 0.000 121.318 121.223 0.159 0.000 2.949 589 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 589 L CA 0.000 54.880 54.840 0.067 0.000 0.813 589 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 589 L HN 0.000 nan 8.230 nan 0.000 0.502