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 1lva_1_A DATA FIRST_RESID 377 DATA SEQUENCE GSPEKILAQI IQEHREGLDW QEAATRASLS LEETRKLLQS XAAAGQVTLL DATA SEQUENCE RVENDLYAIS TERYQAWWQA VTRALEEFHS RYPLRPGLAR EELRSRYFSR DATA SEQUENCE LPARVYQALL EEWSREGRLQ LAANTVALAG FTPSFSETQK KLLKDLEDKY DATA SEQUENCE RVSRWQPPSF KEVAGSFNLD PSELEELLHY LVREGVLVKI NDEFYWHRQA DATA SEQUENCE LGEAREVIKN LASTGPFGLA EARDALGSSR KYVLPLLEYL DQVKFTRRVG DATA SEQUENCE DKRVVVGN 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 377 G HA2 0.000 nan 3.960 nan 0.000 0.244 377 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 377 G C 0.000 174.903 174.900 0.005 0.000 0.946 377 G CA 0.000 45.103 45.100 0.005 0.000 0.502 378 S N 0.284 115.987 115.700 0.005 0.000 2.603 378 S HA 0.474 4.935 4.470 -0.015 0.000 0.268 378 S C -1.562 173.042 174.600 0.006 0.000 1.317 378 S CA -0.331 57.872 58.200 0.005 0.000 1.012 378 S CB 1.919 65.121 63.200 0.004 0.000 0.926 378 S HN 0.238 nan 8.310 nan 0.000 0.539 379 P HA -0.138 nan 4.420 nan 0.000 0.216 379 P C 1.439 178.744 177.300 0.009 0.000 1.150 379 P CA 1.284 64.389 63.100 0.008 0.000 0.843 379 P CB 0.058 31.764 31.700 0.010 0.000 0.787 380 E N 0.053 120.257 120.200 0.007 0.000 2.077 380 E HA -0.239 4.103 4.350 -0.015 0.000 0.193 380 E C 2.208 178.811 176.600 0.005 0.000 0.989 380 E CA 1.920 58.323 56.400 0.005 0.000 0.800 380 E CB -0.180 29.522 29.700 0.003 0.000 0.746 380 E HN 0.063 nan 8.360 nan 0.000 0.452 381 K N 0.910 121.313 120.400 0.006 0.000 2.025 381 K HA -0.094 4.218 4.320 -0.015 0.000 0.207 381 K C 1.929 178.534 176.600 0.010 0.000 1.049 381 K CA 1.458 57.749 56.287 0.007 0.000 0.933 381 K CB -0.981 31.523 32.500 0.006 0.000 0.714 381 K HN 0.194 nan 8.250 nan 0.000 0.438 382 I N 0.101 120.677 120.570 0.010 0.000 2.163 382 I HA -0.226 3.935 4.170 -0.015 0.000 0.243 382 I C 2.568 178.695 176.117 0.016 0.000 1.085 382 I CA 1.083 62.391 61.300 0.013 0.000 1.347 382 I CB -0.220 37.787 38.000 0.012 0.000 1.044 382 I HN 0.230 nan 8.210 nan 0.000 0.408 383 L N 1.185 122.415 121.223 0.012 0.000 2.046 383 L HA -0.132 4.200 4.340 -0.015 0.000 0.208 383 L C 2.628 179.503 176.870 0.008 0.000 1.077 383 L CA 2.073 56.919 54.840 0.009 0.000 0.747 383 L CB -0.924 41.140 42.059 0.009 0.000 0.896 383 L HN 0.204 nan 8.230 nan 0.000 0.432 384 A N -1.330 121.494 122.820 0.007 0.000 1.908 384 A HA -0.306 4.005 4.320 -0.015 0.000 0.218 384 A C 2.313 179.907 177.584 0.017 0.000 1.181 384 A CA 1.972 54.012 52.037 0.006 0.000 0.627 384 A CB -0.665 18.337 19.000 0.004 0.000 0.818 384 A HN 0.621 nan 8.150 nan 0.000 0.445 385 Q N -0.499 119.314 119.800 0.022 0.000 2.079 385 Q HA -0.128 4.203 4.340 -0.015 0.000 0.200 385 Q C 2.013 178.047 176.000 0.057 0.000 0.974 385 Q CA 1.574 57.395 55.803 0.031 0.000 0.840 385 Q CB -0.227 28.526 28.738 0.026 0.000 0.898 385 Q HN 0.735 nan 8.270 nan 0.000 0.430 386 I N 0.480 121.088 120.570 0.065 0.000 2.208 386 I HA -0.317 3.845 4.170 -0.015 0.000 0.245 386 I C 2.175 178.396 176.117 0.174 0.000 1.097 386 I CA 1.079 62.452 61.300 0.122 0.000 1.363 386 I CB -0.244 37.793 38.000 0.062 0.000 1.051 386 I HN 0.275 nan 8.210 nan 0.000 0.413 387 I N 0.080 120.688 120.570 0.063 0.000 2.286 387 I HA -0.285 3.876 4.170 -0.015 0.000 0.248 387 I C 2.677 178.842 176.117 0.081 0.000 1.115 387 I CA 1.122 62.442 61.300 0.034 0.000 1.392 387 I CB -0.421 37.568 38.000 -0.018 0.000 1.065 387 I HN 0.350 nan 8.210 nan 0.000 0.418 388 Q N 1.393 121.232 119.800 0.065 0.000 2.172 388 Q HA -0.179 4.153 4.340 -0.015 0.000 0.200 388 Q C 1.528 177.563 176.000 0.058 0.000 0.964 388 Q CA 1.423 57.255 55.803 0.048 0.000 0.855 388 Q CB 0.002 28.757 28.738 0.028 0.000 0.918 388 Q HN 0.563 nan 8.270 nan 0.000 0.444 389 E N -0.225 120.022 120.200 0.079 0.000 2.505 389 E HA -0.086 4.256 4.350 -0.015 0.000 0.197 389 E C -0.515 175.985 176.600 -0.166 0.000 1.111 389 E CA 0.113 56.506 56.400 -0.012 0.000 0.887 389 E CB -0.053 29.634 29.700 -0.021 0.000 0.913 389 E HN 0.315 nan 8.360 nan 0.000 0.517 390 H N -1.214 117.866 119.070 0.018 0.000 2.716 390 H HA 0.273 4.821 4.556 -0.014 0.000 0.260 390 H C 1.086 176.447 175.328 0.055 0.000 1.280 390 H CA -0.053 56.016 56.048 0.035 0.000 1.506 390 H CB 0.712 30.483 29.762 0.013 0.000 1.514 390 H HN 0.053 nan 8.280 nan 0.000 0.502 391 R N 1.679 122.253 120.500 0.123 0.000 2.113 391 R HA -0.163 4.168 4.340 -0.015 0.000 0.244 391 R C 1.478 177.921 176.300 0.238 0.000 1.142 391 R CA 2.032 58.214 56.100 0.137 0.000 0.953 391 R CB -0.687 29.684 30.300 0.118 0.000 0.860 391 R HN 0.432 nan 8.270 nan 0.000 0.438 392 E N -1.103 119.292 120.200 0.325 0.000 2.489 392 E HA 0.318 4.659 4.350 -0.015 0.000 0.193 392 E C 0.897 177.839 176.600 0.569 0.000 1.057 392 E CA 0.801 57.523 56.400 0.536 0.000 0.866 392 E CB 0.172 30.137 29.700 0.442 0.000 0.916 392 E HN 0.927 nan 8.360 nan 0.000 0.500 393 G N 0.314 109.290 108.800 0.293 0.000 2.728 393 G HA2 -0.138 3.813 3.960 -0.015 0.000 0.294 393 G HA3 -0.138 3.813 3.960 -0.015 0.000 0.294 393 G C -0.723 174.055 174.900 -0.204 0.000 1.342 393 G CA -0.360 44.733 45.100 -0.011 0.000 0.866 393 G HN 0.470 nan 8.290 nan 0.000 0.534 394 L N -2.659 118.147 121.223 -0.695 0.000 2.622 394 L HA 0.813 5.144 4.340 -0.015 0.000 0.258 394 L C -0.541 175.997 176.870 -0.552 0.000 0.996 394 L CA -0.652 53.897 54.840 -0.486 0.000 0.858 394 L CB 1.938 43.698 42.059 -0.499 0.000 1.449 394 L HN 0.986 nan 8.230 nan 0.000 0.411 395 D N -0.242 120.116 120.400 -0.070 0.000 2.387 395 D HA 0.148 4.780 4.640 -0.015 0.000 0.251 395 D C 0.760 177.142 176.300 0.137 0.000 1.141 395 D CA -0.462 53.625 54.000 0.144 0.000 0.987 395 D CB 0.643 41.646 40.800 0.339 0.000 1.116 395 D HN 0.761 nan 8.370 nan 0.000 0.491 396 W N 0.424 121.715 121.300 -0.016 0.000 2.280 396 W HA -0.285 4.371 4.660 -0.007 0.000 0.332 396 W C 1.928 178.428 176.519 -0.031 0.000 1.300 396 W CA 2.064 59.392 57.345 -0.028 0.000 1.274 396 W CB -0.733 28.726 29.460 -0.001 0.000 1.141 396 W HN 0.413 nan 8.180 nan 0.000 0.474 397 Q N -0.026 119.768 119.800 -0.010 0.000 2.030 397 Q HA -0.210 4.121 4.340 -0.015 0.000 0.204 397 Q C 2.180 178.120 176.000 -0.101 0.000 0.986 397 Q CA 2.005 57.694 55.803 -0.189 0.000 0.843 397 Q CB -0.903 27.758 28.738 -0.129 0.000 0.904 397 Q HN 0.450 nan 8.270 nan 0.000 0.420 398 E N 0.011 120.188 120.200 -0.038 0.000 2.070 398 E HA -0.203 4.138 4.350 -0.015 0.000 0.197 398 E C 1.817 178.376 176.600 -0.069 0.000 1.004 398 E CA 1.300 57.673 56.400 -0.045 0.000 0.805 398 E CB -0.034 29.637 29.700 -0.049 0.000 0.744 398 E HN 0.322 nan 8.360 nan 0.000 0.451 399 A N 1.231 124.007 122.820 -0.073 0.000 1.877 399 A HA -0.114 4.197 4.320 -0.015 0.000 0.216 399 A C 2.408 179.973 177.584 -0.032 0.000 1.186 399 A CA 2.103 54.103 52.037 -0.062 0.000 0.620 399 A CB -0.626 18.357 19.000 -0.027 0.000 0.822 399 A HN 0.315 nan 8.150 nan 0.000 0.443 400 A N -0.954 121.838 122.820 -0.046 0.000 1.877 400 A HA -0.110 4.201 4.320 -0.015 0.000 0.216 400 A C 2.331 179.878 177.584 -0.062 0.000 1.186 400 A CA 2.426 54.423 52.037 -0.067 0.000 0.620 400 A CB -1.431 17.465 19.000 -0.172 0.000 0.822 400 A HN 0.433 nan 8.150 nan 0.000 0.443 401 T N -0.164 114.346 114.554 -0.073 0.000 2.652 401 T HA -0.185 4.156 4.350 -0.015 0.000 0.267 401 T C 2.040 176.725 174.700 -0.025 0.000 1.039 401 T CA 1.748 63.818 62.100 -0.051 0.000 1.153 401 T CB -0.294 68.546 68.868 -0.046 0.000 0.863 401 T HN 0.515 nan 8.240 nan 0.000 0.428 402 R N 0.888 121.379 120.500 -0.014 0.000 2.120 402 R HA 0.071 4.403 4.340 -0.015 0.000 0.234 402 R C 2.423 178.727 176.300 0.006 0.000 1.123 402 R CA 1.153 57.257 56.100 0.007 0.000 0.975 402 R CB -0.257 30.060 30.300 0.028 0.000 0.866 402 R HN 0.339 nan 8.270 nan 0.000 0.446 403 A N 0.191 123.009 122.820 -0.003 0.000 2.251 403 A HA 0.086 4.398 4.320 -0.015 0.000 0.209 403 A C 0.719 178.302 177.584 -0.003 0.000 1.187 403 A CA 0.153 52.191 52.037 0.002 0.000 0.823 403 A CB 0.235 19.238 19.000 0.004 0.000 0.846 403 A HN 0.177 nan 8.150 nan 0.000 0.486 404 S N -1.637 114.057 115.700 -0.010 0.000 3.587 404 S HA -0.150 4.311 4.470 -0.015 0.000 0.337 404 S C 0.018 174.609 174.600 -0.015 0.000 1.119 404 S CA 1.037 59.228 58.200 -0.014 0.000 0.976 404 S CB -2.094 61.102 63.200 -0.007 0.000 0.922 404 S HN 0.545 nan 8.310 nan 0.000 0.503 405 L N 1.234 122.446 121.223 -0.017 0.000 2.334 405 L HA 0.600 4.932 4.340 -0.015 0.000 0.270 405 L C 0.955 177.807 176.870 -0.030 0.000 1.018 405 L CA -0.674 54.159 54.840 -0.012 0.000 0.811 405 L CB 1.563 43.625 42.059 0.005 0.000 1.271 405 L HN 0.334 nan 8.230 nan 0.000 0.443 406 S N 0.642 116.329 115.700 -0.022 0.000 2.600 406 S HA 0.253 4.715 4.470 -0.015 0.000 0.265 406 S C 1.114 175.683 174.600 -0.053 0.000 1.325 406 S CA -0.659 57.515 58.200 -0.044 0.000 1.002 406 S CB 0.751 63.939 63.200 -0.021 0.000 0.921 406 S HN 0.574 nan 8.310 nan 0.000 0.554 407 L N 0.556 121.697 121.223 -0.137 0.000 2.012 407 L HA -0.139 4.192 4.340 -0.015 0.000 0.210 407 L C 2.998 179.961 176.870 0.156 0.000 1.073 407 L CA 2.114 56.814 54.840 -0.233 0.000 0.748 407 L CB -0.701 41.018 42.059 -0.568 0.000 0.891 407 L HN 0.941 nan 8.230 nan 0.000 0.431 408 E N 0.028 120.303 120.200 0.125 0.000 2.070 408 E HA -0.264 4.078 4.350 -0.015 0.000 0.197 408 E C 2.044 178.732 176.600 0.147 0.000 1.004 408 E CA 1.489 57.992 56.400 0.172 0.000 0.805 408 E CB 0.134 29.889 29.700 0.092 0.000 0.744 408 E HN 0.377 nan 8.360 nan 0.000 0.451 409 E N -0.216 120.040 120.200 0.094 0.000 2.152 409 E HA -0.102 4.239 4.350 -0.015 0.000 0.192 409 E C 2.173 178.832 176.600 0.098 0.000 0.983 409 E CA 1.232 57.676 56.400 0.074 0.000 0.818 409 E CB -0.320 29.404 29.700 0.041 0.000 0.758 409 E HN 0.305 nan 8.360 nan 0.000 0.467 410 T N 1.221 115.862 114.554 0.144 0.000 2.746 410 T HA -0.156 4.185 4.350 -0.015 0.000 0.267 410 T C 1.940 176.771 174.700 0.218 0.000 1.039 410 T CA 1.402 63.611 62.100 0.181 0.000 1.142 410 T CB -0.083 68.916 68.868 0.218 0.000 0.866 410 T HN 0.167 nan 8.240 nan 0.000 0.444 411 R N 1.295 121.992 120.500 0.328 0.000 2.083 411 R HA -0.114 4.217 4.340 -0.015 0.000 0.237 411 R C 2.272 178.581 176.300 0.016 0.000 1.137 411 R CA 1.576 57.733 56.100 0.094 0.000 0.951 411 R CB -0.116 30.219 30.300 0.058 0.000 0.851 411 R HN 0.322 nan 8.270 nan 0.000 0.434 412 K N 0.287 120.716 120.400 0.048 0.000 2.063 412 K HA -0.155 4.156 4.320 -0.015 0.000 0.208 412 K C 2.173 178.777 176.600 0.006 0.000 1.048 412 K CA 1.622 57.919 56.287 0.017 0.000 0.928 412 K CB -0.168 32.349 32.500 0.027 0.000 0.713 412 K HN 0.250 nan 8.250 nan 0.000 0.442 413 L N 0.718 121.954 121.223 0.021 0.000 2.072 413 L HA -0.142 4.189 4.340 -0.015 0.000 0.205 413 L C 2.318 179.184 176.870 -0.007 0.000 1.079 413 L CA 0.854 55.699 54.840 0.009 0.000 0.752 413 L CB -0.334 41.737 42.059 0.020 0.000 0.906 413 L HN 0.175 nan 8.230 nan 0.000 0.436 414 L N -0.737 120.481 121.223 -0.008 0.000 2.046 414 L HA -0.262 4.070 4.340 -0.015 0.000 0.208 414 L C 2.609 179.442 176.870 -0.061 0.000 1.077 414 L CA 1.341 56.158 54.840 -0.039 0.000 0.747 414 L CB -0.432 41.594 42.059 -0.055 0.000 0.896 414 L HN 0.319 nan 8.230 nan 0.000 0.432 415 Q N -0.107 119.653 119.800 -0.066 0.000 2.124 415 Q HA -0.104 4.227 4.340 -0.015 0.000 0.202 415 Q C 1.361 177.330 176.000 -0.052 0.000 0.977 415 Q CA 1.258 57.018 55.803 -0.072 0.000 0.850 415 Q CB 0.081 28.775 28.738 -0.074 0.000 0.901 415 Q HN 0.602 nan 8.270 nan 0.000 0.429 419 A N 0.448 123.240 122.820 -0.046 0.000 2.125 419 A HA 0.371 4.683 4.320 -0.015 0.000 0.219 419 A C 1.974 179.541 177.584 -0.027 0.000 1.156 419 A CA 2.170 54.186 52.037 -0.036 0.000 0.671 419 A CB -0.607 18.374 19.000 -0.032 0.000 0.794 419 A HN 1.564 nan 8.150 nan 0.000 0.459 420 A N -2.107 120.698 122.820 -0.026 0.000 2.238 420 A HA 0.426 4.737 4.320 -0.015 0.000 0.210 420 A C 1.850 179.424 177.584 -0.017 0.000 1.179 420 A CA 1.149 53.175 52.037 -0.018 0.000 0.827 420 A CB -0.649 18.341 19.000 -0.016 0.000 0.856 420 A HN 1.767 nan 8.150 nan 0.000 0.488 421 G N -0.225 108.561 108.800 -0.023 0.000 2.179 421 G HA2 -0.384 3.567 3.960 -0.015 0.000 0.260 421 G HA3 -0.384 3.567 3.960 -0.015 0.000 0.260 421 G C 0.976 175.866 174.900 -0.016 0.000 0.977 421 G CA 0.711 45.801 45.100 -0.018 0.000 0.641 421 G HN 0.819 nan 8.290 nan 0.000 0.533 422 Q N -0.589 119.198 119.800 -0.021 0.000 2.269 422 Q HA 0.386 4.717 4.340 -0.015 0.000 0.201 422 Q C 0.865 176.848 176.000 -0.030 0.000 0.946 422 Q CA 1.290 57.082 55.803 -0.018 0.000 0.877 422 Q CB 0.353 29.081 28.738 -0.015 0.000 0.963 422 Q HN 0.585 nan 8.270 nan 0.000 0.472 423 V N 0.801 120.687 119.914 -0.047 0.000 3.040 423 V HA 0.403 4.514 4.120 -0.015 0.000 0.312 423 V C -0.606 175.423 176.094 -0.108 0.000 1.115 423 V CA -0.773 61.485 62.300 -0.070 0.000 0.998 423 V CB 2.275 34.057 31.823 -0.068 0.000 1.042 423 V HN 0.101 nan 8.190 nan 0.000 0.433 424 T N 3.846 118.309 114.554 -0.153 0.000 2.792 424 T HA 0.626 4.967 4.350 -0.015 0.000 0.280 424 T C -0.674 173.903 174.700 -0.204 0.000 0.990 424 T CA -0.270 61.675 62.100 -0.259 0.000 0.960 424 T CB 0.943 69.508 68.868 -0.506 0.000 0.939 424 T HN 0.356 nan 8.240 nan 0.000 0.439 425 L N 4.104 125.215 121.223 -0.187 0.000 2.276 425 L HA 0.487 4.818 4.340 -0.015 0.000 0.286 425 L C -0.418 176.382 176.870 -0.116 0.000 1.024 425 L CA -0.743 54.019 54.840 -0.130 0.000 0.826 425 L CB 0.954 42.933 42.059 -0.134 0.000 1.211 425 L HN 0.411 nan 8.230 nan 0.000 0.422 426 L N 4.495 125.699 121.223 -0.032 0.000 2.290 426 L HA 0.370 4.701 4.340 -0.015 0.000 0.284 426 L C 0.377 177.231 176.870 -0.028 0.000 1.078 426 L CA -0.433 54.393 54.840 -0.023 0.000 0.815 426 L CB 0.830 42.930 42.059 0.069 0.000 1.162 426 L HN 0.533 nan 8.230 nan 0.000 0.435 427 R N 3.262 123.720 120.500 -0.071 0.000 2.419 427 R HA 0.230 4.561 4.340 -0.015 0.000 0.305 427 R C -0.744 175.519 176.300 -0.062 0.000 1.242 427 R CA -0.381 55.671 56.100 -0.079 0.000 1.105 427 R CB 0.461 30.705 30.300 -0.093 0.000 1.116 427 R HN 0.345 nan 8.270 nan 0.000 0.523 428 V N 3.617 123.510 119.914 -0.035 0.000 2.222 428 V HA 0.215 4.326 4.120 -0.015 0.000 0.253 428 V C 1.098 177.180 176.094 -0.020 0.000 1.210 428 V CA 0.963 63.243 62.300 -0.033 0.000 1.079 428 V CB -0.745 31.067 31.823 -0.019 0.000 1.265 428 V HN 1.052 nan 8.190 nan 0.000 0.494 429 E N 3.699 123.879 120.200 -0.032 0.000 2.973 429 E HA -0.344 3.997 4.350 -0.015 0.000 0.318 429 E C 0.985 177.571 176.600 -0.023 0.000 1.406 429 E CA 1.209 57.596 56.400 -0.021 0.000 1.522 429 E CB -1.566 28.133 29.700 -0.002 0.000 1.856 429 E HN 0.919 nan 8.360 nan 0.000 0.541 430 N N 1.995 120.696 118.700 0.002 0.000 2.270 430 N HA 0.293 5.024 4.740 -0.015 0.000 0.198 430 N C -0.120 175.402 175.510 0.019 0.000 1.117 430 N CA 1.001 54.052 53.050 0.001 0.000 0.845 430 N CB 0.511 39.021 38.487 0.038 0.000 0.980 430 N HN 0.635 nan 8.380 nan 0.000 0.486 431 D N 0.325 120.748 120.400 0.037 0.000 2.272 431 D HA 0.506 5.137 4.640 -0.015 0.000 0.247 431 D C -0.828 175.465 176.300 -0.012 0.000 0.990 431 D CA -0.520 53.547 54.000 0.112 0.000 0.931 431 D CB 1.688 42.592 40.800 0.174 0.000 1.195 431 D HN -0.012 nan 8.370 nan 0.000 0.477 432 L N 2.086 123.302 121.223 -0.012 0.000 2.346 432 L HA 0.458 4.789 4.340 -0.015 0.000 0.274 432 L C -1.296 175.658 176.870 0.140 0.000 1.007 432 L CA -1.099 53.695 54.840 -0.077 0.000 0.818 432 L CB 1.729 43.558 42.059 -0.383 0.000 1.284 432 L HN 0.426 nan 8.230 nan 0.000 0.424 433 Y N 2.004 122.291 120.300 -0.021 0.000 2.346 433 Y HA 0.672 5.212 4.550 -0.016 0.000 0.332 433 Y C -0.362 175.547 175.900 0.014 0.000 0.985 433 Y CA -0.753 57.367 58.100 0.033 0.000 1.112 433 Y CB 1.728 40.221 38.460 0.056 0.000 1.170 433 Y HN 0.577 nan 8.280 nan 0.000 0.447 434 A N 6.005 128.640 122.820 -0.308 0.000 2.305 434 A HA 0.783 5.094 4.320 -0.015 0.000 0.322 434 A C -1.627 175.803 177.584 -0.257 0.000 1.187 434 A CA -0.514 51.392 52.037 -0.217 0.000 0.825 434 A CB 0.786 19.688 19.000 -0.165 0.000 1.164 434 A HN 0.688 nan 8.150 nan 0.000 0.498 435 I N 1.278 121.775 120.570 -0.122 0.000 2.802 435 I HA 0.468 4.629 4.170 -0.015 0.000 0.298 435 I C 0.292 176.348 176.117 -0.102 0.000 1.176 435 I CA -0.021 61.223 61.300 -0.093 0.000 1.025 435 I CB 2.346 40.322 38.000 -0.040 0.000 1.243 435 I HN 0.750 nan 8.210 nan 0.000 0.424 436 S N 3.558 119.202 115.700 -0.093 0.000 2.562 436 S HA 0.120 4.581 4.470 -0.015 0.000 0.281 436 S C 0.869 175.432 174.600 -0.062 0.000 1.333 436 S CA 0.371 58.532 58.200 -0.066 0.000 1.052 436 S CB 0.625 63.797 63.200 -0.047 0.000 0.884 436 S HN 0.760 nan 8.310 nan 0.000 0.506 437 T N 1.784 116.324 114.554 -0.023 0.000 2.803 437 T HA -0.135 4.206 4.350 -0.015 0.000 0.269 437 T C 1.726 176.468 174.700 0.071 0.000 1.052 437 T CA 1.566 63.692 62.100 0.044 0.000 1.136 437 T CB -0.409 68.483 68.868 0.039 0.000 0.864 437 T HN 0.809 nan 8.240 nan 0.000 0.467 438 E N 1.210 121.419 120.200 0.015 0.000 2.077 438 E HA -0.168 4.174 4.350 -0.015 0.000 0.193 438 E C 2.337 178.912 176.600 -0.042 0.000 0.989 438 E CA 1.285 57.688 56.400 0.006 0.000 0.800 438 E CB -0.046 29.652 29.700 -0.003 0.000 0.746 438 E HN 0.275 nan 8.360 nan 0.000 0.452 439 R N -0.627 119.794 120.500 -0.132 0.000 2.075 439 R HA -0.121 4.210 4.340 -0.015 0.000 0.232 439 R C 2.313 178.269 176.300 -0.573 0.000 1.126 439 R CA 1.374 57.265 56.100 -0.349 0.000 0.963 439 R CB -0.846 29.193 30.300 -0.435 0.000 0.858 439 R HN 0.271 nan 8.270 nan 0.000 0.435 440 Y N 1.362 121.370 120.300 -0.486 0.000 2.165 440 Y HA -0.261 4.280 4.550 -0.014 0.000 0.286 440 Y C 1.836 177.839 175.900 0.173 0.000 1.155 440 Y CA 1.761 59.741 58.100 -0.200 0.000 1.164 440 Y CB -0.118 38.328 38.460 -0.024 0.000 0.978 440 Y HN 0.124 nan 8.280 nan 0.000 0.513 441 Q N -0.459 119.399 119.800 0.096 0.000 2.119 441 Q HA -0.132 4.199 4.340 -0.015 0.000 0.201 441 Q C 2.518 178.604 176.000 0.143 0.000 0.972 441 Q CA 1.251 57.115 55.803 0.103 0.000 0.847 441 Q CB -0.337 28.469 28.738 0.114 0.000 0.903 441 Q HN 0.602 nan 8.270 nan 0.000 0.433 442 A N 0.283 123.151 122.820 0.081 0.000 1.933 442 A HA -0.174 4.138 4.320 -0.015 0.000 0.218 442 A C 1.483 179.236 177.584 0.282 0.000 1.175 442 A CA 0.960 53.067 52.037 0.116 0.000 0.628 442 A CB -0.734 18.301 19.000 0.058 0.000 0.814 442 A HN 0.446 nan 8.150 nan 0.000 0.444 443 W N -0.686 120.775 121.300 0.268 0.000 2.358 443 W HA -0.130 4.520 4.660 -0.017 0.000 0.303 443 W C 2.348 179.095 176.519 0.380 0.000 1.208 443 W CA 0.010 57.617 57.345 0.436 0.000 1.274 443 W CB -1.339 28.544 29.460 0.706 0.000 1.138 443 W HN 0.668 nan 8.180 nan 0.000 0.515 444 W N 1.304 122.763 121.300 0.265 0.000 2.342 444 W HA -0.294 4.359 4.660 -0.011 0.000 0.297 444 W C 1.771 178.165 176.519 -0.208 0.000 1.213 444 W CA 1.742 58.883 57.345 -0.341 0.000 1.251 444 W CB -0.382 28.815 29.460 -0.439 0.000 1.136 444 W HN -0.041 nan 8.180 nan 0.000 0.526 445 Q N 0.806 120.489 119.800 -0.195 0.000 2.124 445 Q HA -0.093 4.238 4.340 -0.015 0.000 0.202 445 Q C 2.470 178.306 176.000 -0.273 0.000 0.977 445 Q CA 2.565 58.205 55.803 -0.272 0.000 0.850 445 Q CB -0.937 27.768 28.738 -0.056 0.000 0.901 445 Q HN 0.277 nan 8.270 nan 0.000 0.429 446 A N -0.881 121.868 122.820 -0.119 0.000 2.015 446 A HA -0.098 4.214 4.320 -0.015 0.000 0.219 446 A C 2.175 179.577 177.584 -0.302 0.000 1.163 446 A CA 1.377 53.334 52.037 -0.133 0.000 0.646 446 A CB -0.431 18.522 19.000 -0.078 0.000 0.806 446 A HN 0.240 nan 8.150 nan 0.000 0.448 447 V N 0.270 119.987 119.914 -0.328 0.000 2.346 447 V HA -0.190 3.921 4.120 -0.015 0.000 0.244 447 V C 3.034 178.737 176.094 -0.652 0.000 1.037 447 V CA 2.327 64.349 62.300 -0.462 0.000 1.029 447 V CB -1.184 30.279 31.823 -0.601 0.000 0.663 447 V HN 0.828 nan 8.190 nan 0.000 0.454 448 T N -1.018 113.011 114.554 -0.875 0.000 2.788 448 T HA -0.240 4.101 4.350 -0.015 0.000 0.268 448 T C 1.978 176.449 174.700 -0.381 0.000 1.044 448 T CA 1.374 63.083 62.100 -0.650 0.000 1.139 448 T CB -0.384 68.089 68.868 -0.658 0.000 0.867 448 T HN 0.402 nan 8.240 nan 0.000 0.454 449 R N 1.134 121.427 120.500 -0.345 0.000 2.081 449 R HA 0.129 4.460 4.340 -0.015 0.000 0.235 449 R C 3.046 179.201 176.300 -0.242 0.000 1.131 449 R CA 1.324 57.292 56.100 -0.221 0.000 0.960 449 R CB -0.764 29.446 30.300 -0.151 0.000 0.856 449 R HN 0.556 nan 8.270 nan 0.000 0.436 450 A N 1.238 123.790 122.820 -0.446 0.000 1.902 450 A HA -0.118 4.193 4.320 -0.015 0.000 0.217 450 A C 2.181 179.590 177.584 -0.291 0.000 1.181 450 A CA 1.173 52.883 52.037 -0.544 0.000 0.623 450 A CB -0.473 17.832 19.000 -1.159 0.000 0.818 450 A HN 0.167 nan 8.150 nan 0.000 0.443 451 L N -1.012 120.013 121.223 -0.330 0.000 2.131 451 L HA -0.095 4.236 4.340 -0.015 0.000 0.206 451 L C 2.628 179.355 176.870 -0.238 0.000 1.087 451 L CA 0.881 55.510 54.840 -0.351 0.000 0.767 451 L CB -0.557 41.286 42.059 -0.360 0.000 0.917 451 L HN 0.364 nan 8.230 nan 0.000 0.441 452 E N 0.331 120.455 120.200 -0.126 0.000 2.085 452 E HA -0.292 4.049 4.350 -0.015 0.000 0.194 452 E C 1.962 178.554 176.600 -0.014 0.000 0.994 452 E CA 1.472 57.858 56.400 -0.023 0.000 0.801 452 E CB 0.001 29.674 29.700 -0.046 0.000 0.743 452 E HN 0.509 nan 8.360 nan 0.000 0.453 453 E N -0.231 119.951 120.200 -0.031 0.000 2.047 453 E HA -0.177 4.164 4.350 -0.015 0.000 0.191 453 E C 2.084 178.695 176.600 0.017 0.000 0.987 453 E CA 0.705 57.106 56.400 0.000 0.000 0.799 453 E CB -0.227 29.496 29.700 0.038 0.000 0.752 453 E HN 0.145 nan 8.360 nan 0.000 0.449 454 F N 1.120 121.016 119.950 -0.090 0.000 2.134 454 F HA -0.181 4.338 4.527 -0.014 0.000 0.299 454 F C 2.066 177.862 175.800 -0.006 0.000 1.097 454 F CA 2.208 60.198 58.000 -0.016 0.000 1.264 454 F CB -0.340 38.576 39.000 -0.140 0.000 1.001 454 F HN 0.142 nan 8.300 nan 0.000 0.479 455 H N -1.001 118.037 119.070 -0.053 0.000 2.353 455 H HA -0.136 4.411 4.556 -0.015 0.000 0.300 455 H C 2.523 177.779 175.328 -0.120 0.000 1.090 455 H CA 1.332 57.262 56.048 -0.197 0.000 1.327 455 H CB -0.144 29.473 29.762 -0.242 0.000 1.383 455 H HN 0.335 nan 8.280 nan 0.000 0.508 456 S N 0.886 116.594 115.700 0.013 0.000 2.383 456 S HA -0.106 4.356 4.470 -0.015 0.000 0.227 456 S C 1.930 176.421 174.600 -0.182 0.000 1.026 456 S CA 0.720 58.886 58.200 -0.056 0.000 0.981 456 S CB -0.066 63.105 63.200 -0.048 0.000 0.818 456 S HN 0.377 nan 8.310 nan 0.000 0.472 457 R N 0.042 120.347 120.500 -0.325 0.000 2.119 457 R HA 0.103 4.435 4.340 -0.015 0.000 0.222 457 R C -0.011 175.732 176.300 -0.928 0.000 1.088 457 R CA 0.835 56.553 56.100 -0.637 0.000 0.984 457 R CB -0.146 29.670 30.300 -0.807 0.000 0.884 457 R HN 0.535 nan 8.270 nan 0.000 0.447 458 Y N -0.313 119.758 120.300 -0.382 0.000 2.562 458 Y HA 0.290 4.832 4.550 -0.015 0.000 0.363 458 Y C -1.931 173.880 175.900 -0.150 0.000 0.991 458 Y CA -2.325 55.566 58.100 -0.348 0.000 1.121 458 Y CB 1.314 39.358 38.460 -0.693 0.000 1.159 458 Y HN -0.046 nan 8.280 nan 0.000 0.651 459 P HA -0.167 nan 4.420 nan 0.000 0.219 459 P C 1.257 178.699 177.300 0.238 0.000 1.146 459 P CA 1.462 64.616 63.100 0.089 0.000 0.808 459 P CB 0.389 31.971 31.700 -0.197 0.000 0.779 460 L N -2.007 119.382 121.223 0.276 0.000 2.418 460 L HA 0.017 4.348 4.340 -0.015 0.000 0.218 460 L C 1.350 178.452 176.870 0.387 0.000 1.125 460 L CA 0.393 55.399 54.840 0.276 0.000 0.835 460 L CB -0.293 41.878 42.059 0.187 0.000 0.953 460 L HN -0.068 nan 8.230 nan 0.000 0.454 461 R N 0.653 121.373 120.500 0.367 0.000 2.500 461 R HA 0.140 4.471 4.340 -0.015 0.000 0.275 461 R C -1.364 175.228 176.300 0.487 0.000 1.051 461 R CA -1.482 54.854 56.100 0.395 0.000 1.088 461 R CB 0.385 30.910 30.300 0.375 0.000 1.063 461 R HN -0.152 nan 8.270 nan 0.000 0.511 462 P HA 0.005 nan 4.420 nan 0.000 0.218 462 P C 0.266 177.772 177.300 0.343 0.000 1.152 462 P CA 0.915 64.256 63.100 0.401 0.000 0.826 462 P CB 0.535 32.402 31.700 0.279 0.000 0.790 463 G N -1.032 107.947 108.800 0.299 0.000 2.349 463 G HA2 0.335 4.287 3.960 -0.015 0.000 0.294 463 G HA3 0.335 4.287 3.960 -0.015 0.000 0.294 463 G C -2.124 172.512 174.900 -0.440 0.000 1.380 463 G CA -0.739 44.411 45.100 0.082 0.000 0.811 463 G HN 0.157 nan 8.290 nan 0.000 0.519 464 L N 1.124 121.804 121.223 -0.905 0.000 2.349 464 L HA 0.601 4.932 4.340 -0.015 0.000 0.275 464 L C 1.233 177.810 176.870 -0.488 0.000 1.115 464 L CA -0.637 53.483 54.840 -1.199 0.000 0.820 464 L CB 1.075 42.583 42.059 -0.918 0.000 1.135 464 L HN 0.902 nan 8.230 nan 0.000 0.445 465 A N 4.998 127.599 122.820 -0.365 0.000 2.546 465 A HA 0.035 4.346 4.320 -0.015 0.000 0.243 465 A C 1.305 178.834 177.584 -0.092 0.000 1.063 465 A CA 0.125 52.067 52.037 -0.157 0.000 0.757 465 A CB 0.151 19.087 19.000 -0.106 0.000 0.991 465 A HN 1.006 nan 8.150 nan 0.000 0.503 466 R N 0.658 121.144 120.500 -0.024 0.000 2.112 466 R HA -0.179 4.152 4.340 -0.015 0.000 0.242 466 R C 1.595 177.938 176.300 0.071 0.000 1.137 466 R CA 2.088 58.231 56.100 0.071 0.000 0.944 466 R CB -0.114 30.238 30.300 0.088 0.000 0.857 466 R HN 0.866 nan 8.270 nan 0.000 0.435 467 E N -0.223 119.981 120.200 0.007 0.000 2.077 467 E HA -0.201 4.141 4.350 -0.015 0.000 0.193 467 E C 2.242 178.802 176.600 -0.066 0.000 0.989 467 E CA 1.787 58.159 56.400 -0.046 0.000 0.800 467 E CB -0.257 29.422 29.700 -0.035 0.000 0.746 467 E HN 0.583 nan 8.360 nan 0.000 0.452 468 E N 1.255 121.428 120.200 -0.045 0.000 2.051 468 E HA -0.154 4.188 4.350 -0.015 0.000 0.192 468 E C 2.041 178.659 176.600 0.029 0.000 0.991 468 E CA 1.394 57.777 56.400 -0.028 0.000 0.799 468 E CB -0.930 28.741 29.700 -0.048 0.000 0.748 468 E HN 0.165 nan 8.360 nan 0.000 0.449 469 L N 0.500 121.748 121.223 0.042 0.000 2.046 469 L HA -0.070 4.261 4.340 -0.015 0.000 0.208 469 L C 2.547 179.535 176.870 0.197 0.000 1.077 469 L CA 2.725 57.671 54.840 0.176 0.000 0.747 469 L CB -0.488 41.656 42.059 0.141 0.000 0.896 469 L HN 0.380 nan 8.230 nan 0.000 0.432 470 R N -0.609 119.794 120.500 -0.162 0.000 2.062 470 R HA -0.152 4.179 4.340 -0.015 0.000 0.231 470 R C 2.464 178.647 176.300 -0.196 0.000 1.136 470 R CA 1.788 57.550 56.100 -0.563 0.000 0.948 470 R CB -0.387 29.259 30.300 -1.089 0.000 0.845 470 R HN 0.672 nan 8.270 nan 0.000 0.430 471 S N -0.365 115.249 115.700 -0.144 0.000 2.402 471 S HA -0.109 4.352 4.470 -0.015 0.000 0.229 471 S C 2.413 176.947 174.600 -0.111 0.000 1.021 471 S CA 1.109 59.243 58.200 -0.110 0.000 0.974 471 S CB -0.406 62.739 63.200 -0.092 0.000 0.800 471 S HN 0.530 nan 8.310 nan 0.000 0.484 472 R N 0.278 120.721 120.500 -0.094 0.000 2.093 472 R HA 0.221 4.552 4.340 -0.015 0.000 0.224 472 R C 1.730 177.696 176.300 -0.556 0.000 1.101 472 R CA 1.463 57.383 56.100 -0.300 0.000 0.979 472 R CB -1.455 28.666 30.300 -0.298 0.000 0.877 472 R HN 0.787 nan 8.270 nan 0.000 0.441 473 Y N -2.733 117.503 120.300 -0.107 0.000 2.432 473 Y HA 0.414 4.955 4.550 -0.014 0.000 0.252 473 Y C 0.327 175.816 175.900 -0.684 0.000 1.097 473 Y CA -0.911 56.983 58.100 -0.344 0.000 1.250 473 Y CB 0.763 38.992 38.460 -0.384 0.000 1.245 473 Y HN 0.161 nan 8.280 nan 0.000 0.522 474 F N -0.711 119.212 119.950 -0.045 0.000 2.841 474 F HA 0.244 4.764 4.527 -0.012 0.000 0.358 474 F C 1.609 177.295 175.800 -0.190 0.000 1.261 474 F CA -0.580 57.331 58.000 -0.148 0.000 1.233 474 F CB 0.049 38.943 39.000 -0.177 0.000 1.008 474 F HN -0.071 nan 8.300 nan 0.000 0.507 475 S N -0.364 115.298 115.700 -0.064 0.000 2.447 475 S HA -0.140 4.321 4.470 -0.015 0.000 0.233 475 S C 1.879 176.455 174.600 -0.039 0.000 1.006 475 S CA 0.702 58.861 58.200 -0.068 0.000 0.957 475 S CB -0.251 62.901 63.200 -0.080 0.000 0.773 475 S HN 0.482 nan 8.310 nan 0.000 0.507 476 R N -0.081 120.403 120.500 -0.027 0.000 2.276 476 R HA 0.283 4.614 4.340 -0.015 0.000 0.203 476 R C -0.564 175.760 176.300 0.039 0.000 1.017 476 R CA 0.097 56.208 56.100 0.017 0.000 1.010 476 R CB -0.265 30.061 30.300 0.042 0.000 0.900 476 R HN 0.321 nan 8.270 nan 0.000 0.469 477 L N 0.951 122.173 121.223 -0.001 0.000 2.343 477 L HA 0.347 4.679 4.340 -0.015 0.000 0.275 477 L C -2.159 174.683 176.870 -0.047 0.000 1.056 477 L CA -2.271 52.553 54.840 -0.028 0.000 0.804 477 L CB 0.793 42.779 42.059 -0.123 0.000 1.203 477 L HN -0.241 nan 8.230 nan 0.000 0.440 478 P HA 0.148 nan 4.420 nan 0.000 0.271 478 P C 0.006 177.256 177.300 -0.083 0.000 1.216 478 P CA -0.171 62.879 63.100 -0.083 0.000 0.776 478 P CB 0.888 32.511 31.700 -0.129 0.000 0.881 479 A N 4.744 127.537 122.820 -0.045 0.000 1.892 479 A HA -0.283 4.029 4.320 -0.015 0.000 0.218 479 A C 2.061 179.645 177.584 0.001 0.000 1.188 479 A CA 2.095 54.129 52.037 -0.004 0.000 0.631 479 A CB -0.995 18.001 19.000 -0.008 0.000 0.822 479 A HN 0.706 nan 8.150 nan 0.000 0.447 480 R N -0.671 119.797 120.500 -0.052 0.000 2.105 480 R HA -0.096 4.235 4.340 -0.015 0.000 0.239 480 R C 1.741 177.957 176.300 -0.140 0.000 1.135 480 R CA 1.774 57.828 56.100 -0.078 0.000 0.967 480 R CB -1.119 29.138 30.300 -0.071 0.000 0.861 480 R HN 0.267 nan 8.270 nan 0.000 0.442 481 V N 0.889 120.669 119.914 -0.223 0.000 2.307 481 V HA -0.256 3.855 4.120 -0.015 0.000 0.245 481 V C 2.283 178.234 176.094 -0.238 0.000 1.045 481 V CA 1.811 63.922 62.300 -0.315 0.000 1.024 481 V CB -0.885 30.584 31.823 -0.591 0.000 0.651 481 V HN 0.320 nan 8.190 nan 0.000 0.449 482 Y N 1.210 121.325 120.300 -0.308 0.000 2.114 482 Y HA -0.361 4.182 4.550 -0.011 0.000 0.282 482 Y C 2.632 178.351 175.900 -0.301 0.000 1.165 482 Y CA 2.389 60.279 58.100 -0.349 0.000 1.148 482 Y CB -0.455 37.841 38.460 -0.274 0.000 0.972 482 Y HN 0.223 nan 8.280 nan 0.000 0.504 483 Q N 0.289 119.907 119.800 -0.303 0.000 2.030 483 Q HA -0.163 4.168 4.340 -0.015 0.000 0.204 483 Q C 2.558 178.358 176.000 -0.333 0.000 0.986 483 Q CA 2.300 57.905 55.803 -0.330 0.000 0.843 483 Q CB -0.930 27.728 28.738 -0.135 0.000 0.904 483 Q HN 0.604 nan 8.270 nan 0.000 0.420 484 A N -0.267 122.400 122.820 -0.256 0.000 1.978 484 A HA -0.175 4.136 4.320 -0.015 0.000 0.220 484 A C 1.957 179.356 177.584 -0.308 0.000 1.170 484 A CA 1.371 53.275 52.037 -0.222 0.000 0.636 484 A CB -0.662 18.242 19.000 -0.160 0.000 0.810 484 A HN 0.393 nan 8.150 nan 0.000 0.448 485 L N -0.367 120.592 121.223 -0.440 0.000 2.027 485 L HA -0.048 4.283 4.340 -0.015 0.000 0.206 485 L C 2.338 178.738 176.870 -0.783 0.000 1.074 485 L CA 1.561 55.979 54.840 -0.704 0.000 0.745 485 L CB -0.564 41.014 42.059 -0.801 0.000 0.898 485 L HN 0.411 nan 8.230 nan 0.000 0.433 486 L N -0.944 119.914 121.223 -0.609 0.000 2.083 486 L HA -0.221 4.110 4.340 -0.015 0.000 0.209 486 L C 2.484 179.270 176.870 -0.139 0.000 1.083 486 L CA 1.234 55.897 54.840 -0.295 0.000 0.752 486 L CB -0.509 41.309 42.059 -0.401 0.000 0.899 486 L HN 0.379 nan 8.230 nan 0.000 0.433 487 E N -0.352 119.730 120.200 -0.197 0.000 2.031 487 E HA -0.231 4.110 4.350 -0.015 0.000 0.193 487 E C 2.158 178.716 176.600 -0.070 0.000 0.994 487 E CA 0.948 57.282 56.400 -0.111 0.000 0.800 487 E CB 0.032 29.659 29.700 -0.122 0.000 0.752 487 E HN 0.302 nan 8.360 nan 0.000 0.447 488 E N 0.174 120.296 120.200 -0.129 0.000 2.058 488 E HA -0.180 4.161 4.350 -0.015 0.000 0.194 488 E C 1.799 178.435 176.600 0.060 0.000 0.997 488 E CA 0.951 57.307 56.400 -0.074 0.000 0.801 488 E CB -0.192 29.425 29.700 -0.139 0.000 0.746 488 E HN 0.393 nan 8.360 nan 0.000 0.450 489 W N 0.610 121.915 121.300 0.008 0.000 2.402 489 W HA -0.018 4.634 4.660 -0.013 0.000 0.286 489 W C 2.604 179.095 176.519 -0.047 0.000 1.221 489 W CA 0.942 58.256 57.345 -0.052 0.000 1.257 489 W CB -1.314 28.152 29.460 0.009 0.000 1.120 489 W HN 0.087 nan 8.180 nan 0.000 0.551 490 S N 0.131 115.949 115.700 0.196 0.000 2.355 490 S HA -0.155 4.306 4.470 -0.015 0.000 0.222 490 S C 2.099 176.741 174.600 0.069 0.000 1.031 490 S CA 1.237 59.505 58.200 0.114 0.000 0.993 490 S CB -0.211 63.029 63.200 0.068 0.000 0.859 490 S HN 0.173 nan 8.310 nan 0.000 0.453 491 R N 0.634 121.162 120.500 0.047 0.000 2.120 491 R HA -0.039 4.292 4.340 -0.015 0.000 0.234 491 R C 1.766 178.083 176.300 0.027 0.000 1.123 491 R CA 1.616 57.731 56.100 0.025 0.000 0.975 491 R CB -0.202 30.102 30.300 0.006 0.000 0.866 491 R HN 0.537 nan 8.270 nan 0.000 0.446 492 E N -1.137 119.089 120.200 0.043 0.000 2.482 492 E HA 0.006 4.347 4.350 -0.015 0.000 0.196 492 E C 0.614 177.213 176.600 -0.002 0.000 1.047 492 E CA 0.482 56.894 56.400 0.020 0.000 0.869 492 E CB 0.320 30.037 29.700 0.027 0.000 0.836 492 E HN 0.627 nan 8.360 nan 0.000 0.520 493 G N 1.805 110.615 108.800 0.018 0.000 2.137 493 G HA2 -0.316 3.636 3.960 -0.015 0.000 0.237 493 G HA3 -0.316 3.636 3.960 -0.015 0.000 0.237 493 G C 0.747 175.654 174.900 0.011 0.000 1.002 493 G CA 0.344 45.455 45.100 0.019 0.000 0.702 493 G HN 0.237 nan 8.290 nan 0.000 0.515 494 R N -1.144 119.352 120.500 -0.007 0.000 2.189 494 R HA 0.404 4.736 4.340 -0.015 0.000 0.203 494 R C 1.043 177.440 176.300 0.161 0.000 1.012 494 R CA 0.598 56.675 56.100 -0.039 0.000 1.015 494 R CB 0.326 30.349 30.300 -0.461 0.000 0.938 494 R HN 0.442 nan 8.270 nan 0.000 0.472 495 L N 0.353 121.681 121.223 0.174 0.000 2.333 495 L HA 0.380 4.711 4.340 -0.015 0.000 0.263 495 L C -0.406 176.554 176.870 0.149 0.000 1.014 495 L CA -0.954 54.008 54.840 0.203 0.000 0.820 495 L CB 2.134 44.339 42.059 0.244 0.000 1.352 495 L HN -0.123 nan 8.230 nan 0.000 0.421 496 Q N 2.708 122.597 119.800 0.149 0.000 2.425 496 Q HA 0.444 4.776 4.340 -0.015 0.000 0.254 496 Q C -1.278 174.784 176.000 0.105 0.000 1.032 496 Q CA -0.362 55.517 55.803 0.126 0.000 0.798 496 Q CB 1.570 30.401 28.738 0.154 0.000 1.210 496 Q HN 0.495 nan 8.270 nan 0.000 0.491 497 L N 2.382 123.651 121.223 0.077 0.000 2.282 497 L HA 0.536 4.867 4.340 -0.015 0.000 0.287 497 L C 0.009 176.907 176.870 0.047 0.000 1.075 497 L CA -0.523 54.348 54.840 0.052 0.000 0.839 497 L CB 0.757 42.834 42.059 0.030 0.000 1.219 497 L HN 0.416 nan 8.230 nan 0.000 0.434 498 A N 3.077 125.928 122.820 0.053 0.000 2.343 498 A HA 0.853 5.164 4.320 -0.015 0.000 0.316 498 A C 0.502 178.110 177.584 0.040 0.000 1.104 498 A CA 0.328 52.395 52.037 0.050 0.000 0.768 498 A CB 1.547 20.589 19.000 0.070 0.000 1.213 498 A HN 0.994 nan 8.150 nan 0.000 0.456 499 A N 2.385 125.222 122.820 0.029 0.000 5.150 499 A HA -0.335 3.976 4.320 -0.015 0.000 0.324 499 A C 0.753 178.348 177.584 0.018 0.000 1.862 499 A CA 2.176 54.227 52.037 0.024 0.000 0.710 499 A CB -1.658 17.360 19.000 0.031 0.000 1.367 499 A HN 2.232 nan 8.150 nan 0.000 0.380 500 N N -0.536 118.174 118.700 0.017 0.000 2.433 500 N HA 0.428 5.159 4.740 -0.015 0.000 0.270 500 N C -0.242 175.268 175.510 -0.000 0.000 1.354 500 N CA 0.769 53.826 53.050 0.011 0.000 0.889 500 N CB 0.713 39.206 38.487 0.010 0.000 1.285 500 N HN 1.115 nan 8.380 nan 0.000 0.503 501 T N -1.982 112.574 114.554 0.003 0.000 2.912 501 T HA 0.589 4.930 4.350 -0.015 0.000 0.288 501 T C -0.400 174.294 174.700 -0.010 0.000 1.030 501 T CA -0.657 61.428 62.100 -0.024 0.000 1.020 501 T CB 2.083 70.950 68.868 -0.001 0.000 1.056 501 T HN -0.083 nan 8.240 nan 0.000 0.480 502 V N 1.380 121.263 119.914 -0.052 0.000 2.495 502 V HA 0.863 4.975 4.120 -0.015 0.000 0.298 502 V C 0.126 176.207 176.094 -0.021 0.000 1.031 502 V CA -0.794 61.496 62.300 -0.016 0.000 0.871 502 V CB 1.031 32.841 31.823 -0.023 0.000 0.988 502 V HN 1.390 nan 8.190 nan 0.000 0.432 503 A N 3.976 126.847 122.820 0.084 0.000 2.515 503 A HA 0.837 5.148 4.320 -0.015 0.000 0.298 503 A C -1.226 176.509 177.584 0.252 0.000 1.059 503 A CA -0.735 51.422 52.037 0.199 0.000 0.698 503 A CB 1.409 20.582 19.000 0.289 0.000 1.289 503 A HN 0.625 nan 8.150 nan 0.000 0.404 504 L N 1.505 122.967 121.223 0.398 0.000 2.490 504 L HA 0.288 4.620 4.340 -0.015 0.000 0.274 504 L C 1.826 178.860 176.870 0.273 0.000 1.201 504 L CA 1.200 56.223 54.840 0.304 0.000 0.869 504 L CB 0.518 42.767 42.059 0.317 0.000 1.123 504 L HN 0.979 nan 8.230 nan 0.000 0.484 505 A N 3.770 126.722 122.820 0.220 0.000 1.978 505 A HA -0.065 4.246 4.320 -0.015 0.000 0.220 505 A C 1.589 179.260 177.584 0.144 0.000 1.170 505 A CA 1.620 53.756 52.037 0.165 0.000 0.636 505 A CB -0.747 18.326 19.000 0.123 0.000 0.810 505 A HN 0.860 nan 8.150 nan 0.000 0.448 506 G N -1.597 107.292 108.800 0.148 0.000 3.523 506 G HA2 0.344 4.296 3.960 -0.015 0.000 0.270 506 G HA3 0.344 4.296 3.960 -0.015 0.000 0.270 506 G C 0.108 175.070 174.900 0.103 0.000 1.134 506 G CA -0.457 44.703 45.100 0.101 0.000 0.825 506 G HN 0.322 nan 8.290 nan 0.000 0.534 507 F N 2.611 122.532 119.950 -0.048 0.000 2.593 507 F HA 0.322 4.839 4.527 -0.016 0.000 0.393 507 F C -0.149 175.554 175.800 -0.161 0.000 1.037 507 F CA -0.016 57.861 58.000 -0.204 0.000 1.195 507 F CB 0.548 39.282 39.000 -0.443 0.000 1.034 507 F HN -0.143 nan 8.300 nan 0.000 0.552 508 T N 8.470 122.739 114.554 -0.474 0.000 2.864 508 T HA 0.331 4.672 4.350 -0.015 0.000 0.299 508 T C -2.520 171.790 174.700 -0.650 0.000 1.011 508 T CA -1.185 60.575 62.100 -0.568 0.000 0.975 508 T CB 1.176 69.902 68.868 -0.236 0.000 0.962 508 T HN 0.354 nan 8.240 nan 0.000 0.448 509 P HA 0.157 nan 4.420 nan 0.000 0.262 509 P C -0.615 176.245 177.300 -0.733 0.000 1.182 509 P CA -0.090 62.518 63.100 -0.820 0.000 0.761 509 P CB 0.463 31.553 31.700 -1.016 0.000 0.795 510 S N 3.582 118.923 115.700 -0.599 0.000 2.577 510 S HA 0.496 4.957 4.470 -0.015 0.000 0.294 510 S C -0.757 173.605 174.600 -0.398 0.000 1.161 510 S CA -0.688 57.281 58.200 -0.385 0.000 1.143 510 S CB -0.717 62.379 63.200 -0.173 0.000 0.991 510 S HN 0.159 nan 8.310 nan 0.000 0.475 511 F N 2.502 122.408 119.950 -0.072 0.000 2.380 511 F HA 0.490 5.008 4.527 -0.015 0.000 0.321 511 F C 1.309 177.076 175.800 -0.054 0.000 1.103 511 F CA -0.803 57.148 58.000 -0.080 0.000 1.067 511 F CB 1.242 40.180 39.000 -0.103 0.000 1.265 511 F HN 0.537 nan 8.300 nan 0.000 0.517 512 S N 0.034 115.836 115.700 0.171 0.000 2.652 512 S HA 0.195 4.656 4.470 -0.015 0.000 0.270 512 S C 0.745 175.387 174.600 0.071 0.000 1.243 512 S CA -0.804 57.442 58.200 0.078 0.000 0.999 512 S CB 1.351 64.577 63.200 0.044 0.000 0.973 512 S HN 0.599 nan 8.310 nan 0.000 0.544 513 E N 1.306 121.531 120.200 0.041 0.000 2.160 513 E HA -0.102 4.240 4.350 -0.015 0.000 0.195 513 E C 1.843 178.452 176.600 0.014 0.000 0.991 513 E CA 1.459 57.877 56.400 0.029 0.000 0.810 513 E CB -0.874 28.837 29.700 0.018 0.000 0.742 513 E HN 0.790 nan 8.360 nan 0.000 0.466 514 T N 1.066 115.626 114.554 0.010 0.000 2.857 514 T HA -0.109 4.232 4.350 -0.015 0.000 0.266 514 T C 1.906 176.595 174.700 -0.019 0.000 1.048 514 T CA 1.007 63.107 62.100 -0.000 0.000 1.139 514 T CB -0.013 68.856 68.868 0.002 0.000 0.874 514 T HN 0.205 nan 8.240 nan 0.000 0.455 515 Q N 0.535 120.320 119.800 -0.023 0.000 2.079 515 Q HA -0.046 4.286 4.340 -0.015 0.000 0.200 515 Q C 2.396 178.279 176.000 -0.195 0.000 0.974 515 Q CA 1.184 56.925 55.803 -0.103 0.000 0.840 515 Q CB -0.037 28.672 28.738 -0.048 0.000 0.898 515 Q HN 0.435 nan 8.270 nan 0.000 0.430 516 K N 0.712 121.049 120.400 -0.104 0.000 2.057 516 K HA -0.190 4.121 4.320 -0.015 0.000 0.207 516 K C 2.067 178.627 176.600 -0.066 0.000 1.049 516 K CA 1.194 57.424 56.287 -0.095 0.000 0.931 516 K CB -0.110 32.397 32.500 0.011 0.000 0.714 516 K HN 0.044 nan 8.250 nan 0.000 0.440 517 K N 1.081 121.463 120.400 -0.031 0.000 2.026 517 K HA -0.154 4.158 4.320 -0.015 0.000 0.208 517 K C 2.156 178.760 176.600 0.006 0.000 1.048 517 K CA 0.891 57.175 56.287 -0.005 0.000 0.929 517 K CB -0.097 32.407 32.500 0.006 0.000 0.713 517 K HN -0.022 nan 8.250 nan 0.000 0.439 518 L N 1.617 122.834 121.223 -0.010 0.000 2.079 518 L HA -0.132 4.199 4.340 -0.015 0.000 0.210 518 L C 1.874 178.717 176.870 -0.045 0.000 1.081 518 L CA 1.519 56.365 54.840 0.011 0.000 0.752 518 L CB -0.349 41.697 42.059 -0.023 0.000 0.896 518 L HN 0.251 nan 8.230 nan 0.000 0.433 519 L N -0.644 120.513 121.223 -0.109 0.000 2.093 519 L HA -0.218 4.113 4.340 -0.015 0.000 0.208 519 L C 2.625 179.482 176.870 -0.022 0.000 1.085 519 L CA 1.655 56.432 54.840 -0.104 0.000 0.755 519 L CB -0.582 41.362 42.059 -0.192 0.000 0.904 519 L HN 0.352 nan 8.230 nan 0.000 0.435 520 K N 0.255 120.652 120.400 -0.005 0.000 2.001 520 K HA -0.200 4.111 4.320 -0.015 0.000 0.208 520 K C 1.641 178.276 176.600 0.059 0.000 1.048 520 K CA 1.910 58.215 56.287 0.030 0.000 0.932 520 K CB -0.056 32.457 32.500 0.023 0.000 0.715 520 K HN 0.167 nan 8.250 nan 0.000 0.437 521 D N 0.961 121.416 120.400 0.092 0.000 2.144 521 D HA -0.155 4.477 4.640 -0.015 0.000 0.199 521 D C 1.963 178.396 176.300 0.222 0.000 0.984 521 D CA 0.713 54.821 54.000 0.181 0.000 0.834 521 D CB -0.168 40.806 40.800 0.291 0.000 0.955 521 D HN 0.133 nan 8.370 nan 0.000 0.465 522 L N 1.107 122.377 121.223 0.078 0.000 2.017 522 L HA -0.150 4.181 4.340 -0.015 0.000 0.208 522 L C 2.341 179.279 176.870 0.114 0.000 1.073 522 L CA 1.656 56.442 54.840 -0.091 0.000 0.745 522 L CB -0.937 40.996 42.059 -0.208 0.000 0.894 522 L HN 0.100 nan 8.230 nan 0.000 0.432 523 E N -1.007 119.260 120.200 0.112 0.000 2.110 523 E HA -0.285 4.056 4.350 -0.015 0.000 0.193 523 E C 1.811 178.493 176.600 0.136 0.000 0.988 523 E CA 1.593 58.102 56.400 0.180 0.000 0.804 523 E CB -0.158 29.634 29.700 0.153 0.000 0.745 523 E HN 0.491 nan 8.360 nan 0.000 0.458 524 D N 0.257 120.699 120.400 0.069 0.000 2.144 524 D HA -0.171 4.460 4.640 -0.015 0.000 0.200 524 D C 1.934 178.223 176.300 -0.018 0.000 0.978 524 D CA 1.345 55.342 54.000 -0.006 0.000 0.833 524 D CB -0.037 40.765 40.800 0.003 0.000 0.961 524 D HN 0.172 nan 8.370 nan 0.000 0.470 525 K N -1.158 119.266 120.400 0.040 0.000 2.063 525 K HA -0.201 4.110 4.320 -0.015 0.000 0.208 525 K C 1.910 178.420 176.600 -0.149 0.000 1.048 525 K CA 1.214 57.478 56.287 -0.039 0.000 0.928 525 K CB -0.254 32.257 32.500 0.018 0.000 0.713 525 K HN 0.245 nan 8.250 nan 0.000 0.442 526 Y N 0.385 120.668 120.300 -0.027 0.000 2.263 526 Y HA -0.102 4.440 4.550 -0.014 0.000 0.292 526 Y C 2.593 178.425 175.900 -0.112 0.000 1.130 526 Y CA 1.588 59.673 58.100 -0.024 0.000 1.179 526 Y CB -0.099 38.414 38.460 0.088 0.000 0.998 526 Y HN 0.083 nan 8.280 nan 0.000 0.532 527 R N 0.034 120.457 120.500 -0.129 0.000 2.080 527 R HA -0.160 4.171 4.340 -0.015 0.000 0.236 527 R C 2.017 178.155 176.300 -0.270 0.000 1.137 527 R CA 1.906 57.726 56.100 -0.467 0.000 0.943 527 R CB -0.646 29.243 30.300 -0.685 0.000 0.846 527 R HN 0.170 nan 8.270 nan 0.000 0.431 528 V N 0.471 120.261 119.914 -0.207 0.000 2.407 528 V HA -0.212 3.899 4.120 -0.015 0.000 0.248 528 V C 2.186 178.147 176.094 -0.221 0.000 1.055 528 V CA 2.086 64.270 62.300 -0.192 0.000 1.049 528 V CB -0.287 31.447 31.823 -0.148 0.000 0.662 528 V HN 0.397 nan 8.190 nan 0.000 0.455 529 S N -1.471 114.096 115.700 -0.222 0.000 2.442 529 S HA -0.142 4.319 4.470 -0.015 0.000 0.236 529 S C 1.488 175.881 174.600 -0.345 0.000 1.007 529 S CA 1.209 59.244 58.200 -0.274 0.000 0.965 529 S CB -0.244 62.781 63.200 -0.291 0.000 0.773 529 S HN 0.549 nan 8.310 nan 0.000 0.504 530 R N -0.405 119.903 120.500 -0.319 0.000 3.844 530 R HA -0.250 4.081 4.340 -0.015 0.000 0.414 530 R C -0.112 175.955 176.300 -0.388 0.000 0.248 530 R CA 2.284 58.134 56.100 -0.417 0.000 1.320 530 R CB -1.403 28.471 30.300 -0.709 0.000 0.937 530 R HN 0.485 nan 8.270 nan 0.000 0.585 531 W N 1.264 122.354 121.300 -0.349 0.000 3.325 531 W HA 0.301 4.952 4.660 -0.015 0.000 0.370 531 W C 0.187 176.213 176.519 -0.823 0.000 1.169 531 W CA 0.146 57.175 57.345 -0.526 0.000 1.874 531 W CB -0.055 29.358 29.460 -0.079 0.000 1.076 531 W HN 0.413 nan 8.180 nan 0.000 0.684 532 Q N 1.191 120.537 119.800 -0.757 0.000 2.719 532 Q HA 0.141 4.472 4.340 -0.015 0.000 0.376 532 Q C -2.264 173.158 176.000 -0.963 0.000 0.856 532 Q CA -1.517 53.512 55.803 -1.288 0.000 1.038 532 Q CB 1.537 29.772 28.738 -0.840 0.000 1.418 532 Q HN -0.192 nan 8.270 nan 0.000 0.395 533 P HA 0.032 nan 4.420 nan 0.000 0.267 533 P C -2.535 174.768 177.300 0.005 0.000 1.200 533 P CA -0.792 62.099 63.100 -0.350 0.000 0.772 533 P CB 0.458 31.990 31.700 -0.280 0.000 0.855 534 P HA 0.021 nan 4.420 nan 0.000 0.274 534 P C 0.169 177.676 177.300 0.345 0.000 1.237 534 P CA -0.033 63.131 63.100 0.108 0.000 0.793 534 P CB 0.567 32.192 31.700 -0.125 0.000 0.977 535 S N 1.421 117.326 115.700 0.341 0.000 2.655 535 S HA 0.138 4.599 4.470 -0.015 0.000 0.265 535 S C 1.122 175.820 174.600 0.163 0.000 1.240 535 S CA -0.459 57.825 58.200 0.141 0.000 0.986 535 S CB -0.073 63.095 63.200 -0.052 0.000 0.985 535 S HN 0.437 nan 8.310 nan 0.000 0.562 536 F N 1.573 121.539 119.950 0.025 0.000 2.069 536 F HA -0.060 4.459 4.527 -0.015 0.000 0.298 536 F C 2.324 178.145 175.800 0.036 0.000 1.113 536 F CA 1.920 59.965 58.000 0.075 0.000 1.214 536 F CB -0.401 38.643 39.000 0.074 0.000 0.978 536 F HN 0.649 nan 8.300 nan 0.000 0.474 537 K N 0.117 120.636 120.400 0.199 0.000 2.063 537 K HA -0.208 4.103 4.320 -0.015 0.000 0.208 537 K C 1.983 178.589 176.600 0.009 0.000 1.048 537 K CA 1.997 58.342 56.287 0.097 0.000 0.928 537 K CB -0.331 32.239 32.500 0.115 0.000 0.713 537 K HN 0.412 nan 8.250 nan 0.000 0.442 538 E N 0.369 120.588 120.200 0.031 0.000 2.038 538 E HA -0.197 4.144 4.350 -0.015 0.000 0.195 538 E C 2.070 178.673 176.600 0.005 0.000 1.000 538 E CA 1.545 57.962 56.400 0.028 0.000 0.803 538 E CB -0.133 29.602 29.700 0.059 0.000 0.750 538 E HN 0.036 nan 8.360 nan 0.000 0.448 539 V N 1.478 121.368 119.914 -0.040 0.000 2.332 539 V HA -0.301 3.810 4.120 -0.015 0.000 0.248 539 V C 2.352 178.417 176.094 -0.048 0.000 1.055 539 V CA 1.808 64.081 62.300 -0.046 0.000 1.038 539 V CB -0.849 30.856 31.823 -0.197 0.000 0.651 539 V HN 0.339 nan 8.190 nan 0.000 0.450 540 A N 0.616 123.313 122.820 -0.205 0.000 1.892 540 A HA -0.167 4.144 4.320 -0.015 0.000 0.218 540 A C 2.431 179.997 177.584 -0.030 0.000 1.188 540 A CA 2.287 54.211 52.037 -0.189 0.000 0.631 540 A CB -1.327 17.530 19.000 -0.238 0.000 0.822 540 A HN 0.532 nan 8.150 nan 0.000 0.447 541 G N -1.185 107.611 108.800 -0.007 0.000 2.414 541 G HA2 -0.175 3.777 3.960 -0.015 0.000 0.215 541 G HA3 -0.175 3.777 3.960 -0.015 0.000 0.215 541 G C 1.932 176.846 174.900 0.023 0.000 1.188 541 G CA 1.532 46.639 45.100 0.012 0.000 0.783 541 G HN 0.588 nan 8.290 nan 0.000 0.537 542 S N 0.265 115.992 115.700 0.045 0.000 2.369 542 S HA -0.140 4.322 4.470 -0.015 0.000 0.225 542 S C 1.947 176.501 174.600 -0.077 0.000 1.043 542 S CA 1.592 59.785 58.200 -0.012 0.000 1.074 542 S CB -0.411 62.808 63.200 0.032 0.000 0.962 542 S HN 0.230 nan 8.310 nan 0.000 0.433 543 F N 1.970 121.870 119.950 -0.083 0.000 2.797 543 F HA 0.383 4.902 4.527 -0.014 0.000 0.302 543 F C 1.164 176.924 175.800 -0.066 0.000 1.130 543 F CA -0.069 57.886 58.000 -0.074 0.000 1.387 543 F CB -0.744 38.206 39.000 -0.084 0.000 1.107 543 F HN 0.241 nan 8.300 nan 0.000 0.577 544 N N 2.074 120.827 118.700 0.089 0.000 2.642 544 N HA -0.219 4.512 4.740 -0.015 0.000 0.269 544 N C -1.125 174.408 175.510 0.039 0.000 1.073 544 N CA 0.380 53.453 53.050 0.038 0.000 0.748 544 N CB -0.916 37.578 38.487 0.010 0.000 0.894 544 N HN 0.292 nan 8.380 nan 0.000 0.548 545 L N 0.877 122.113 121.223 0.021 0.000 2.333 545 L HA 0.491 4.822 4.340 -0.015 0.000 0.263 545 L C 0.277 177.140 176.870 -0.013 0.000 1.014 545 L CA -1.080 53.759 54.840 -0.002 0.000 0.820 545 L CB 1.421 43.459 42.059 -0.035 0.000 1.352 545 L HN 0.030 nan 8.230 nan 0.000 0.421 546 D N 1.258 121.662 120.400 0.006 0.000 2.344 546 D HA 0.147 4.778 4.640 -0.015 0.000 0.244 546 D C -1.652 174.678 176.300 0.050 0.000 1.134 546 D CA -1.349 52.669 54.000 0.030 0.000 0.930 546 D CB 1.328 42.151 40.800 0.039 0.000 1.175 546 D HN 0.219 nan 8.370 nan 0.000 0.437 547 P HA -0.187 nan 4.420 nan 0.000 0.216 547 P C 1.527 178.970 177.300 0.238 0.000 1.157 547 P CA 1.432 64.697 63.100 0.276 0.000 0.880 547 P CB 0.207 32.062 31.700 0.259 0.000 0.791 548 S N -0.688 115.086 115.700 0.124 0.000 2.365 548 S HA -0.252 4.209 4.470 -0.015 0.000 0.225 548 S C 1.825 176.463 174.600 0.065 0.000 1.039 548 S CA 1.777 60.026 58.200 0.082 0.000 1.033 548 S CB -0.811 62.425 63.200 0.060 0.000 0.887 548 S HN 0.212 nan 8.310 nan 0.000 0.447 549 E N 0.333 120.562 120.200 0.049 0.000 2.051 549 E HA -0.138 4.203 4.350 -0.015 0.000 0.192 549 E C 2.150 178.742 176.600 -0.013 0.000 0.991 549 E CA 1.275 57.689 56.400 0.022 0.000 0.799 549 E CB -0.352 29.355 29.700 0.011 0.000 0.748 549 E HN 0.401 nan 8.360 nan 0.000 0.449 550 L N 1.796 122.994 121.223 -0.042 0.000 2.017 550 L HA -0.204 4.127 4.340 -0.015 0.000 0.208 550 L C 2.351 179.191 176.870 -0.050 0.000 1.073 550 L CA 1.977 56.732 54.840 -0.143 0.000 0.745 550 L CB -0.423 41.398 42.059 -0.397 0.000 0.894 550 L HN 0.106 nan 8.230 nan 0.000 0.432 551 E N -0.680 119.589 120.200 0.115 0.000 2.118 551 E HA -0.319 4.023 4.350 -0.015 0.000 0.195 551 E C 2.112 178.577 176.600 -0.225 0.000 0.992 551 E CA 1.600 57.977 56.400 -0.039 0.000 0.804 551 E CB -0.168 29.464 29.700 -0.114 0.000 0.741 551 E HN 0.688 nan 8.360 nan 0.000 0.458 552 E N -0.029 120.133 120.200 -0.063 0.000 2.072 552 E HA -0.180 4.162 4.350 -0.015 0.000 0.191 552 E C 2.186 178.842 176.600 0.093 0.000 0.985 552 E CA 0.979 57.402 56.400 0.038 0.000 0.801 552 E CB 0.009 29.755 29.700 0.076 0.000 0.750 552 E HN 0.316 nan 8.360 nan 0.000 0.452 553 L N 0.353 121.587 121.223 0.018 0.000 2.056 553 L HA -0.169 4.162 4.340 -0.015 0.000 0.207 553 L C 2.461 179.348 176.870 0.028 0.000 1.078 553 L CA 0.807 55.656 54.840 0.015 0.000 0.749 553 L CB -0.293 41.712 42.059 -0.090 0.000 0.901 553 L HN 0.213 nan 8.230 nan 0.000 0.433 554 L N -1.252 119.916 121.223 -0.091 0.000 2.056 554 L HA -0.231 4.100 4.340 -0.015 0.000 0.207 554 L C 2.533 179.419 176.870 0.027 0.000 1.078 554 L CA 1.347 56.062 54.840 -0.209 0.000 0.749 554 L CB -0.779 40.941 42.059 -0.566 0.000 0.901 554 L HN 0.371 nan 8.230 nan 0.000 0.433 555 H N -2.011 117.073 119.070 0.023 0.000 2.423 555 H HA -0.214 4.334 4.556 -0.014 0.000 0.297 555 H C 2.130 177.523 175.328 0.108 0.000 1.075 555 H CA 1.354 57.467 56.048 0.108 0.000 1.342 555 H CB 0.135 29.987 29.762 0.149 0.000 1.395 555 H HN 0.282 nan 8.280 nan 0.000 0.530 556 Y N 1.599 122.010 120.300 0.183 0.000 2.200 556 Y HA -0.181 4.360 4.550 -0.015 0.000 0.290 556 Y C 2.117 178.069 175.900 0.087 0.000 1.137 556 Y CA 1.051 59.241 58.100 0.150 0.000 1.163 556 Y CB -0.456 38.093 38.460 0.149 0.000 0.988 556 Y HN 0.050 nan 8.280 nan 0.000 0.518 557 L N -1.064 120.100 121.223 -0.097 0.000 2.201 557 L HA -0.186 4.145 4.340 -0.015 0.000 0.212 557 L C 2.307 179.081 176.870 -0.160 0.000 1.105 557 L CA 0.803 55.535 54.840 -0.180 0.000 0.775 557 L CB -0.593 41.417 42.059 -0.082 0.000 0.913 557 L HN 0.148 nan 8.230 nan 0.000 0.440 558 V N -0.251 119.626 119.914 -0.061 0.000 2.358 558 V HA -0.229 3.882 4.120 -0.015 0.000 0.246 558 V C 2.586 178.637 176.094 -0.072 0.000 1.047 558 V CA 1.584 63.874 62.300 -0.017 0.000 1.035 558 V CB -0.503 31.371 31.823 0.085 0.000 0.658 558 V HN 0.403 nan 8.190 nan 0.000 0.452 559 R N -0.244 120.195 120.500 -0.102 0.000 2.120 559 R HA -0.114 4.218 4.340 -0.015 0.000 0.234 559 R C 2.110 178.312 176.300 -0.164 0.000 1.123 559 R CA 1.050 57.088 56.100 -0.102 0.000 0.975 559 R CB -0.177 30.090 30.300 -0.056 0.000 0.866 559 R HN 0.453 nan 8.270 nan 0.000 0.446 560 E N -0.568 119.451 120.200 -0.300 0.000 2.482 560 E HA -0.012 4.329 4.350 -0.015 0.000 0.196 560 E C 1.053 177.565 176.600 -0.146 0.000 1.047 560 E CA 0.746 56.994 56.400 -0.254 0.000 0.869 560 E CB 0.429 29.905 29.700 -0.374 0.000 0.836 560 E HN 0.556 nan 8.360 nan 0.000 0.520 561 G N 0.604 109.327 108.800 -0.128 0.000 2.143 561 G HA2 -0.293 3.659 3.960 -0.015 0.000 0.249 561 G HA3 -0.293 3.659 3.960 -0.015 0.000 0.249 561 G C 1.140 175.969 174.900 -0.118 0.000 0.981 561 G CA 0.488 45.532 45.100 -0.095 0.000 0.665 561 G HN 0.266 nan 8.290 nan 0.000 0.528 562 V N -0.161 119.673 119.914 -0.134 0.000 2.488 562 V HA 0.281 4.392 4.120 -0.015 0.000 0.246 562 V C 1.536 177.507 176.094 -0.206 0.000 1.046 562 V CA 1.872 64.077 62.300 -0.158 0.000 1.053 562 V CB -0.127 31.648 31.823 -0.081 0.000 0.679 562 V HN 0.434 nan 8.190 nan 0.000 0.458 563 L N -1.204 119.944 121.223 -0.124 0.000 2.309 563 L HA 0.662 4.993 4.340 -0.015 0.000 0.261 563 L C -1.172 175.690 176.870 -0.014 0.000 1.021 563 L CA -0.710 54.084 54.840 -0.077 0.000 0.823 563 L CB 2.414 44.408 42.059 -0.109 0.000 1.366 563 L HN -0.230 nan 8.230 nan 0.000 0.423 564 V N 0.919 120.844 119.914 0.018 0.000 2.709 564 V HA 0.316 4.427 4.120 -0.015 0.000 0.308 564 V C -0.341 175.691 176.094 -0.103 0.000 1.062 564 V CA -0.866 61.401 62.300 -0.056 0.000 0.901 564 V CB 2.105 33.835 31.823 -0.155 0.000 1.003 564 V HN 0.613 nan 8.190 nan 0.000 0.425 565 K N 2.920 123.206 120.400 -0.190 0.000 2.285 565 K HA 0.358 4.669 4.320 -0.015 0.000 0.286 565 K C 0.195 176.536 176.600 -0.432 0.000 1.072 565 K CA -0.418 55.597 56.287 -0.453 0.000 0.913 565 K CB 0.953 33.203 32.500 -0.417 0.000 1.067 565 K HN 0.535 nan 8.250 nan 0.000 0.479 566 I N 3.265 123.614 120.570 -0.369 0.000 2.585 566 I HA -0.071 4.091 4.170 -0.015 0.000 0.254 566 I C 0.285 176.367 176.117 -0.057 0.000 1.129 566 I CA 0.706 61.809 61.300 -0.329 0.000 1.455 566 I CB -0.280 37.581 38.000 -0.231 0.000 1.111 566 I HN 0.805 nan 8.210 nan 0.000 0.433 567 N N -2.382 116.292 118.700 -0.044 0.000 3.179 567 N HA 0.069 4.800 4.740 -0.015 0.000 0.250 567 N C -0.034 175.421 175.510 -0.091 0.000 1.507 567 N CA -0.483 52.563 53.050 -0.007 0.000 0.883 567 N CB 0.028 38.575 38.487 0.101 0.000 1.435 567 N HN -0.305 nan 8.380 nan 0.000 0.532 568 D N -0.311 120.057 120.400 -0.054 0.000 2.221 568 D HA -0.152 4.479 4.640 -0.015 0.000 0.204 568 D C 1.077 177.342 176.300 -0.059 0.000 0.982 568 D CA 1.554 55.514 54.000 -0.067 0.000 0.857 568 D CB 0.275 41.035 40.800 -0.066 0.000 0.934 568 D HN 0.737 nan 8.370 nan 0.000 0.475 569 E N -1.335 118.812 120.200 -0.088 0.000 2.216 569 E HA 0.007 4.349 4.350 -0.015 0.000 0.192 569 E C -0.252 176.211 176.600 -0.229 0.000 0.973 569 E CA 0.077 56.348 56.400 -0.214 0.000 0.851 569 E CB 0.289 29.706 29.700 -0.472 0.000 0.804 569 E HN 0.129 nan 8.360 nan 0.000 0.477 570 F N 0.428 120.520 119.950 0.236 0.000 2.467 570 F HA 0.408 4.926 4.527 -0.015 0.000 0.336 570 F C -0.873 175.063 175.800 0.227 0.000 1.123 570 F CA -1.149 57.062 58.000 0.351 0.000 0.964 570 F CB 1.218 40.486 39.000 0.446 0.000 1.136 570 F HN -0.107 nan 8.300 nan 0.000 0.447 571 Y N 0.991 121.627 120.300 0.560 0.000 2.446 571 Y HA 0.480 5.021 4.550 -0.015 0.000 0.338 571 Y C -1.035 175.097 175.900 0.387 0.000 1.055 571 Y CA -1.232 57.041 58.100 0.289 0.000 1.101 571 Y CB 1.571 39.946 38.460 -0.143 0.000 1.221 571 Y HN 0.464 nan 8.280 nan 0.000 0.460 572 W N 1.022 122.379 121.300 0.095 0.000 2.702 572 W HA 0.330 4.982 4.660 -0.014 0.000 0.331 572 W C -0.482 176.091 176.519 0.089 0.000 1.049 572 W CA -1.255 56.177 57.345 0.144 0.000 1.230 572 W CB 0.650 30.147 29.460 0.062 0.000 1.408 572 W HN 0.484 nan 8.180 nan 0.000 0.492 573 H N 2.915 122.144 119.070 0.264 0.000 3.004 573 H HA 0.020 4.567 4.556 -0.014 0.000 0.316 573 H C 1.812 177.247 175.328 0.178 0.000 1.014 573 H CA 1.111 57.257 56.048 0.164 0.000 1.454 573 H CB 0.887 30.735 29.762 0.144 0.000 1.472 573 H HN 0.560 nan 8.280 nan 0.000 0.571 574 R N 3.234 123.576 120.500 -0.264 0.000 2.103 574 R HA -0.241 4.091 4.340 -0.015 0.000 0.242 574 R C 1.937 178.222 176.300 -0.026 0.000 1.142 574 R CA 2.174 58.197 56.100 -0.129 0.000 0.960 574 R CB -0.068 30.124 30.300 -0.180 0.000 0.858 574 R HN 0.849 nan 8.270 nan 0.000 0.439 575 Q N -0.643 119.126 119.800 -0.052 0.000 2.124 575 Q HA -0.137 4.194 4.340 -0.015 0.000 0.202 575 Q C 1.989 178.139 176.000 0.251 0.000 0.977 575 Q CA 1.621 57.511 55.803 0.144 0.000 0.850 575 Q CB -0.055 28.836 28.738 0.256 0.000 0.901 575 Q HN 0.521 nan 8.270 nan 0.000 0.429 576 A N 0.433 123.469 122.820 0.360 0.000 1.930 576 A HA -0.169 4.142 4.320 -0.015 0.000 0.217 576 A C 1.922 179.844 177.584 0.564 0.000 1.175 576 A CA 1.082 53.380 52.037 0.435 0.000 0.627 576 A CB -0.599 18.632 19.000 0.385 0.000 0.815 576 A HN 0.434 nan 8.150 nan 0.000 0.443 577 L N 0.284 121.754 121.223 0.411 0.000 2.083 577 L HA -0.018 4.313 4.340 -0.015 0.000 0.209 577 L C 2.308 179.222 176.870 0.073 0.000 1.083 577 L CA 2.271 57.248 54.840 0.227 0.000 0.752 577 L CB -1.138 40.958 42.059 0.063 0.000 0.899 577 L HN 0.284 nan 8.230 nan 0.000 0.433 578 G N -1.162 107.689 108.800 0.086 0.000 2.418 578 G HA2 -0.215 3.736 3.960 -0.015 0.000 0.217 578 G HA3 -0.215 3.736 3.960 -0.015 0.000 0.217 578 G C 1.440 176.374 174.900 0.056 0.000 1.158 578 G CA 0.573 45.685 45.100 0.020 0.000 0.771 578 G HN 0.407 nan 8.290 nan 0.000 0.545 579 E N 0.881 121.202 120.200 0.201 0.000 2.106 579 E HA -0.022 4.320 4.350 -0.015 0.000 0.192 579 E C 2.930 179.627 176.600 0.161 0.000 0.984 579 E CA 0.951 57.519 56.400 0.279 0.000 0.806 579 E CB -0.543 29.454 29.700 0.495 0.000 0.750 579 E HN 0.349 nan 8.360 nan 0.000 0.458 580 A N 1.731 124.590 122.820 0.066 0.000 1.933 580 A HA -0.189 4.122 4.320 -0.015 0.000 0.218 580 A C 2.134 179.528 177.584 -0.318 0.000 1.175 580 A CA 1.243 53.001 52.037 -0.465 0.000 0.628 580 A CB -0.388 18.352 19.000 -0.433 0.000 0.814 580 A HN 0.106 nan 8.150 nan 0.000 0.444 581 R N -0.291 120.058 120.500 -0.253 0.000 2.115 581 R HA -0.103 4.228 4.340 -0.015 0.000 0.230 581 R C 1.888 178.149 176.300 -0.064 0.000 1.111 581 R CA 1.401 57.294 56.100 -0.345 0.000 0.976 581 R CB -0.346 29.482 30.300 -0.786 0.000 0.870 581 R HN 0.688 nan 8.270 nan 0.000 0.445 582 E N 0.471 120.646 120.200 -0.041 0.000 2.106 582 E HA -0.107 4.235 4.350 -0.015 0.000 0.192 582 E C 2.062 178.658 176.600 -0.006 0.000 0.984 582 E CA 0.927 57.346 56.400 0.032 0.000 0.806 582 E CB 0.049 29.779 29.700 0.050 0.000 0.750 582 E HN 0.059 nan 8.360 nan 0.000 0.458 583 V N 1.716 121.572 119.914 -0.097 0.000 2.343 583 V HA -0.243 3.868 4.120 -0.015 0.000 0.247 583 V C 2.180 178.169 176.094 -0.175 0.000 1.051 583 V CA 1.192 63.393 62.300 -0.166 0.000 1.036 583 V CB -0.296 31.295 31.823 -0.387 0.000 0.654 583 V HN 0.300 nan 8.190 nan 0.000 0.451 584 I N -0.109 120.363 120.570 -0.164 0.000 2.315 584 I HA -0.176 3.986 4.170 -0.015 0.000 0.248 584 I C 2.370 178.443 176.117 -0.073 0.000 1.117 584 I CA 1.512 62.702 61.300 -0.183 0.000 1.404 584 I CB -1.162 36.840 38.000 0.002 0.000 1.071 584 I HN 0.384 nan 8.210 nan 0.000 0.419 585 K N 0.605 121.049 120.400 0.072 0.000 2.057 585 K HA -0.216 4.095 4.320 -0.015 0.000 0.207 585 K C 1.893 178.494 176.600 0.002 0.000 1.049 585 K CA 1.734 58.059 56.287 0.063 0.000 0.931 585 K CB -0.268 32.309 32.500 0.128 0.000 0.714 585 K HN 0.241 nan 8.250 nan 0.000 0.440 586 N N 1.198 119.889 118.700 -0.015 0.000 2.120 586 N HA -0.180 4.552 4.740 -0.015 0.000 0.188 586 N C 1.750 177.231 175.510 -0.047 0.000 1.024 586 N CA 0.759 53.796 53.050 -0.022 0.000 0.852 586 N CB -0.101 38.373 38.487 -0.021 0.000 1.003 586 N HN 0.029 nan 8.380 nan 0.000 0.424 587 L N 0.513 121.668 121.223 -0.114 0.000 2.012 587 L HA 0.043 4.374 4.340 -0.015 0.000 0.210 587 L C 2.039 178.874 176.870 -0.058 0.000 1.073 587 L CA 2.155 56.903 54.840 -0.154 0.000 0.748 587 L CB -1.169 40.661 42.059 -0.382 0.000 0.891 587 L HN 0.248 nan 8.230 nan 0.000 0.431 588 A N -1.057 121.749 122.820 -0.024 0.000 2.119 588 A HA -0.107 4.205 4.320 -0.015 0.000 0.217 588 A C 2.359 179.984 177.584 0.068 0.000 1.153 588 A CA 1.264 53.385 52.037 0.141 0.000 0.692 588 A CB -0.993 18.124 19.000 0.195 0.000 0.799 588 A HN 0.685 nan 8.150 nan 0.000 0.458 589 S N -0.106 115.609 115.700 0.025 0.000 2.465 589 S HA -0.136 4.325 4.470 -0.015 0.000 0.241 589 S C 1.460 176.071 174.600 0.019 0.000 1.000 589 S CA 1.774 59.983 58.200 0.016 0.000 0.964 589 S CB -0.949 62.256 63.200 0.008 0.000 0.763 589 S HN 0.784 nan 8.310 nan 0.000 0.512 590 T N -2.983 111.588 114.554 0.028 0.000 3.044 590 T HA 0.611 4.953 4.350 -0.015 0.000 0.260 590 T C 0.704 175.424 174.700 0.034 0.000 1.019 590 T CA 0.089 62.205 62.100 0.026 0.000 0.921 590 T CB 0.427 69.308 68.868 0.023 0.000 1.053 590 T HN 1.072 nan 8.240 nan 0.000 0.533 591 G N 1.429 110.258 108.800 0.048 0.000 2.347 591 G HA2 0.365 4.317 3.960 -0.015 0.000 0.321 591 G HA3 0.365 4.317 3.960 -0.015 0.000 0.321 591 G C -3.292 171.654 174.900 0.076 0.000 1.412 591 G CA -1.165 43.962 45.100 0.044 0.000 0.990 591 G HN 0.084 nan 8.290 nan 0.000 0.637 592 P HA 0.507 nan 4.420 nan 0.000 0.268 592 P C -0.443 176.878 177.300 0.036 0.000 1.208 592 P CA 0.060 63.138 63.100 -0.037 0.000 0.777 592 P CB 0.179 31.820 31.700 -0.098 0.000 0.875 593 F N -1.182 118.754 119.950 -0.023 0.000 2.588 593 F HA 0.839 5.357 4.527 -0.015 0.000 0.314 593 F C 0.082 175.876 175.800 -0.011 0.000 1.069 593 F CA -1.127 56.864 58.000 -0.015 0.000 0.931 593 F CB 0.910 39.901 39.000 -0.014 0.000 1.260 593 F HN 0.343 nan 8.300 nan 0.000 0.465 594 G N 1.001 109.905 108.800 0.172 0.000 2.552 594 G HA2 0.416 4.367 3.960 -0.015 0.000 0.318 594 G HA3 0.416 4.367 3.960 -0.015 0.000 0.318 594 G C -0.091 174.947 174.900 0.228 0.000 1.240 594 G CA -0.798 44.357 45.100 0.091 0.000 1.002 594 G HN 0.944 nan 8.290 nan 0.000 0.493 595 L N 0.702 122.008 121.223 0.139 0.000 2.042 595 L HA -0.027 4.304 4.340 -0.015 0.000 0.210 595 L C 2.905 179.851 176.870 0.126 0.000 1.076 595 L CA 2.910 57.839 54.840 0.147 0.000 0.749 595 L CB -0.653 41.462 42.059 0.093 0.000 0.893 595 L HN 0.561 nan 8.230 nan 0.000 0.432 596 A N -0.907 121.971 122.820 0.098 0.000 1.933 596 A HA -0.208 4.103 4.320 -0.015 0.000 0.218 596 A C 2.113 179.743 177.584 0.076 0.000 1.175 596 A CA 1.783 53.866 52.037 0.077 0.000 0.628 596 A CB -0.574 18.463 19.000 0.060 0.000 0.814 596 A HN 0.536 nan 8.150 nan 0.000 0.444 597 E N -0.086 120.174 120.200 0.100 0.000 2.107 597 E HA 0.053 4.394 4.350 -0.015 0.000 0.191 597 E C 2.187 178.796 176.600 0.015 0.000 0.982 597 E CA 1.181 57.625 56.400 0.074 0.000 0.809 597 E CB -0.401 29.370 29.700 0.119 0.000 0.756 597 E HN 0.577 nan 8.360 nan 0.000 0.459 598 A N 1.045 123.887 122.820 0.037 0.000 1.929 598 A HA -0.140 4.171 4.320 -0.015 0.000 0.216 598 A C 2.113 179.682 177.584 -0.025 0.000 1.176 598 A CA 1.196 53.184 52.037 -0.081 0.000 0.628 598 A CB -0.314 18.687 19.000 0.002 0.000 0.816 598 A HN 0.010 nan 8.150 nan 0.000 0.444 599 R N 0.558 121.082 120.500 0.041 0.000 2.083 599 R HA -0.168 4.163 4.340 -0.015 0.000 0.237 599 R C 1.191 177.521 176.300 0.050 0.000 1.137 599 R CA 2.221 58.358 56.100 0.062 0.000 0.951 599 R CB -0.763 29.581 30.300 0.074 0.000 0.851 599 R HN 0.520 nan 8.270 nan 0.000 0.434 600 D N -0.033 120.388 120.400 0.035 0.000 2.123 600 D HA -0.053 4.578 4.640 -0.015 0.000 0.200 600 D C 1.706 178.019 176.300 0.021 0.000 0.976 600 D CA 1.395 55.416 54.000 0.035 0.000 0.831 600 D CB -0.265 40.553 40.800 0.030 0.000 0.974 600 D HN 0.313 nan 8.370 nan 0.000 0.469 601 A N 0.450 123.257 122.820 -0.023 0.000 2.019 601 A HA -0.063 4.248 4.320 -0.015 0.000 0.219 601 A C 2.193 179.744 177.584 -0.055 0.000 1.164 601 A CA 0.825 52.830 52.037 -0.053 0.000 0.644 601 A CB -0.464 18.457 19.000 -0.132 0.000 0.805 601 A HN 0.206 nan 8.150 nan 0.000 0.449 602 L N -1.643 119.546 121.223 -0.057 0.000 2.554 602 L HA 0.234 4.565 4.340 -0.015 0.000 0.225 602 L C 1.611 178.615 176.870 0.224 0.000 1.104 602 L CA 0.446 55.261 54.840 -0.041 0.000 0.866 602 L CB -0.018 41.956 42.059 -0.141 0.000 1.047 602 L HN 0.508 nan 8.230 nan 0.000 0.468 603 G N 0.674 109.562 108.800 0.146 0.000 2.258 603 G HA2 -0.305 3.647 3.960 -0.015 0.000 0.274 603 G HA3 -0.305 3.647 3.960 -0.015 0.000 0.274 603 G C 0.193 175.185 174.900 0.154 0.000 1.021 603 G CA 0.712 45.900 45.100 0.147 0.000 0.798 603 G HN 0.342 nan 8.290 nan 0.000 0.507 604 S N -1.137 114.662 115.700 0.165 0.000 2.526 604 S HA 0.726 5.187 4.470 -0.015 0.000 0.293 604 S C 0.454 175.184 174.600 0.217 0.000 1.092 604 S CA 0.565 58.880 58.200 0.192 0.000 0.980 604 S CB 1.634 64.961 63.200 0.211 0.000 1.048 604 S HN 1.457 nan 8.310 nan 0.000 0.483 605 S N 2.612 118.479 115.700 0.278 0.000 2.566 605 S HA 0.122 4.583 4.470 -0.015 0.000 0.280 605 S C 1.387 176.076 174.600 0.149 0.000 1.343 605 S CA 0.111 58.425 58.200 0.190 0.000 1.036 605 S CB 0.305 63.595 63.200 0.149 0.000 0.866 605 S HN 0.806 nan 8.310 nan 0.000 0.526 606 R N 1.907 122.455 120.500 0.080 0.000 2.200 606 R HA -0.092 4.239 4.340 -0.015 0.000 0.234 606 R C 2.291 178.605 176.300 0.024 0.000 1.127 606 R CA 1.339 57.479 56.100 0.067 0.000 0.989 606 R CB -0.200 30.132 30.300 0.054 0.000 0.869 606 R HN 0.659 nan 8.270 nan 0.000 0.459 607 K N 0.179 120.531 120.400 -0.080 0.000 2.103 607 K HA -0.201 4.110 4.320 -0.015 0.000 0.207 607 K C 1.166 177.580 176.600 -0.311 0.000 1.048 607 K CA 1.641 57.801 56.287 -0.212 0.000 0.930 607 K CB 0.042 32.293 32.500 -0.415 0.000 0.716 607 K HN 0.295 nan 8.250 nan 0.000 0.444 608 Y N -0.982 119.279 120.300 -0.066 0.000 2.441 608 Y HA -0.026 4.515 4.550 -0.015 0.000 0.288 608 Y C 2.155 178.135 175.900 0.133 0.000 1.118 608 Y CA -0.016 58.002 58.100 -0.137 0.000 1.215 608 Y CB 0.143 38.509 38.460 -0.156 0.000 1.118 608 Y HN -0.225 nan 8.280 nan 0.000 0.547 609 V N -0.029 120.052 119.914 0.278 0.000 2.548 609 V HA -0.216 3.895 4.120 -0.015 0.000 0.249 609 V C 2.151 178.329 176.094 0.141 0.000 1.055 609 V CA 1.199 63.626 62.300 0.212 0.000 1.065 609 V CB -0.482 31.439 31.823 0.163 0.000 0.681 609 V HN 0.298 nan 8.190 nan 0.000 0.462 610 L N 0.932 122.229 121.223 0.122 0.000 2.027 610 L HA -0.001 4.330 4.340 -0.015 0.000 0.206 610 L C -0.174 176.761 176.870 0.109 0.000 1.074 610 L CA 2.354 57.256 54.840 0.103 0.000 0.745 610 L CB -1.651 40.460 42.059 0.087 0.000 0.898 610 L HN 0.245 nan 8.230 nan 0.000 0.433 611 P HA -0.162 nan 4.420 nan 0.000 0.216 611 P C 1.910 179.270 177.300 0.100 0.000 1.150 611 P CA 1.130 64.324 63.100 0.157 0.000 0.837 611 P CB -0.075 31.785 31.700 0.266 0.000 0.786 612 L N -0.876 120.373 121.223 0.043 0.000 2.017 612 L HA -0.151 4.181 4.340 -0.015 0.000 0.208 612 L C 2.137 179.001 176.870 -0.009 0.000 1.073 612 L CA 1.877 56.623 54.840 -0.156 0.000 0.745 612 L CB -1.307 40.566 42.059 -0.309 0.000 0.894 612 L HN -0.127 nan 8.230 nan 0.000 0.432 613 L N -0.677 120.574 121.223 0.047 0.000 2.083 613 L HA -0.199 4.132 4.340 -0.015 0.000 0.209 613 L C 2.524 179.433 176.870 0.065 0.000 1.083 613 L CA 1.515 56.408 54.840 0.088 0.000 0.752 613 L CB -0.626 41.508 42.059 0.125 0.000 0.899 613 L HN 0.403 nan 8.230 nan 0.000 0.433 614 E N -0.923 119.316 120.200 0.065 0.000 2.152 614 E HA -0.236 4.106 4.350 -0.015 0.000 0.192 614 E C 1.949 178.572 176.600 0.037 0.000 0.983 614 E CA 1.016 57.443 56.400 0.045 0.000 0.818 614 E CB -0.069 29.665 29.700 0.057 0.000 0.758 614 E HN 0.470 nan 8.360 nan 0.000 0.467 615 Y N 1.300 121.570 120.300 -0.049 0.000 2.220 615 Y HA -0.126 4.415 4.550 -0.015 0.000 0.291 615 Y C 1.820 177.684 175.900 -0.060 0.000 1.129 615 Y CA 1.210 59.264 58.100 -0.077 0.000 1.161 615 Y CB -0.149 38.221 38.460 -0.150 0.000 0.997 615 Y HN -0.083 nan 8.280 nan 0.000 0.522 616 L N 0.081 121.218 121.223 -0.144 0.000 2.141 616 L HA -0.186 4.145 4.340 -0.015 0.000 0.209 616 L C 1.927 178.741 176.870 -0.094 0.000 1.094 616 L CA 1.254 56.013 54.840 -0.135 0.000 0.763 616 L CB -0.565 41.565 42.059 0.118 0.000 0.908 616 L HN 0.215 nan 8.230 nan 0.000 0.437 617 D N -0.334 120.024 120.400 -0.070 0.000 2.117 617 D HA -0.207 4.425 4.640 -0.015 0.000 0.198 617 D C 2.210 178.445 176.300 -0.108 0.000 0.982 617 D CA 1.025 54.987 54.000 -0.064 0.000 0.828 617 D CB -0.018 40.755 40.800 -0.046 0.000 0.967 617 D HN 0.174 nan 8.370 nan 0.000 0.464 618 Q N 0.388 120.092 119.800 -0.160 0.000 2.124 618 Q HA -0.091 4.240 4.340 -0.015 0.000 0.202 618 Q C 1.842 177.721 176.000 -0.202 0.000 0.977 618 Q CA 0.833 56.535 55.803 -0.168 0.000 0.850 618 Q CB 0.018 28.656 28.738 -0.166 0.000 0.901 618 Q HN 0.316 nan 8.270 nan 0.000 0.429 619 V N -2.634 117.088 119.914 -0.319 0.000 3.577 619 V HA 0.218 4.329 4.120 -0.015 0.000 0.294 619 V C 0.095 176.123 176.094 -0.111 0.000 1.317 619 V CA 0.254 62.406 62.300 -0.246 0.000 1.169 619 V CB -0.851 30.743 31.823 -0.382 0.000 1.011 619 V HN 0.357 nan 8.190 nan 0.000 0.426 620 K N -1.299 119.047 120.400 -0.089 0.000 3.069 620 K HA -0.288 4.023 4.320 -0.015 0.000 0.267 620 K C 0.508 177.112 176.600 0.007 0.000 1.082 620 K CA 1.128 57.388 56.287 -0.045 0.000 0.782 620 K CB -1.957 30.517 32.500 -0.044 0.000 1.230 620 K HN 0.636 nan 8.250 nan 0.000 0.488 621 F N 1.373 121.255 119.950 -0.112 0.000 2.219 621 F HA -0.043 4.474 4.527 -0.015 0.000 0.294 621 F C 1.550 177.327 175.800 -0.038 0.000 1.086 621 F CA 1.351 59.309 58.000 -0.070 0.000 1.330 621 F CB 0.295 39.250 39.000 -0.074 0.000 1.047 621 F HN 0.098 nan 8.300 nan 0.000 0.495 622 T N -0.759 113.784 114.554 -0.018 0.000 2.950 622 T HA 0.626 4.968 4.350 -0.015 0.000 0.288 622 T C -0.909 173.737 174.700 -0.090 0.000 1.035 622 T CA -0.843 61.206 62.100 -0.086 0.000 1.028 622 T CB 2.283 71.201 68.868 0.083 0.000 1.109 622 T HN 0.209 nan 8.240 nan 0.000 0.514 623 R N 0.163 120.590 120.500 -0.121 0.000 2.533 623 R HA 0.437 4.769 4.340 -0.015 0.000 0.288 623 R C -1.055 175.160 176.300 -0.142 0.000 1.039 623 R CA -0.585 55.446 56.100 -0.115 0.000 0.909 623 R CB 1.184 31.419 30.300 -0.109 0.000 1.195 623 R HN 0.738 nan 8.270 nan 0.000 0.438 624 R N 2.471 122.898 120.500 -0.121 0.000 2.442 624 R HA 0.387 4.718 4.340 -0.015 0.000 0.291 624 R C -0.670 175.560 176.300 -0.116 0.000 1.069 624 R CA -0.225 55.795 56.100 -0.134 0.000 1.022 624 R CB 1.066 31.307 30.300 -0.099 0.000 0.976 624 R HN 0.276 nan 8.270 nan 0.000 0.443 625 V N 3.787 123.622 119.914 -0.131 0.000 2.380 625 V HA 0.387 4.498 4.120 -0.015 0.000 0.272 625 V C 0.749 176.787 176.094 -0.093 0.000 1.011 625 V CA 0.288 62.527 62.300 -0.102 0.000 0.826 625 V CB 0.750 32.511 31.823 -0.103 0.000 1.040 625 V HN 1.171 nan 8.190 nan 0.000 0.441 626 G N 4.228 112.984 108.800 -0.074 0.000 2.650 626 G HA2 -0.209 3.743 3.960 -0.015 0.000 0.264 626 G HA3 -0.209 3.743 3.960 -0.015 0.000 0.264 626 G C 0.220 175.081 174.900 -0.066 0.000 1.263 626 G CA 0.441 45.504 45.100 -0.062 0.000 0.960 626 G HN 0.521 nan 8.290 nan 0.000 0.548 627 D N 1.730 122.089 120.400 -0.068 0.000 2.431 627 D HA 0.262 4.893 4.640 -0.015 0.000 0.213 627 D C 0.981 177.224 176.300 -0.095 0.000 1.130 627 D CA 0.570 54.531 54.000 -0.065 0.000 0.834 627 D CB 0.815 41.590 40.800 -0.042 0.000 0.985 627 D HN 0.436 nan 8.370 nan 0.000 0.504 628 K N 0.149 120.465 120.400 -0.140 0.000 2.261 628 K HA 0.623 4.934 4.320 -0.015 0.000 0.242 628 K C -0.145 176.245 176.600 -0.350 0.000 1.083 628 K CA -0.721 55.425 56.287 -0.234 0.000 0.880 628 K CB 2.373 34.755 32.500 -0.196 0.000 1.353 628 K HN -0.263 nan 8.250 nan 0.000 0.486 629 R N 0.487 120.594 120.500 -0.655 0.000 2.795 629 R HA 0.517 4.849 4.340 -0.015 0.000 0.275 629 R C -0.982 174.935 176.300 -0.639 0.000 0.981 629 R CA -0.894 54.791 56.100 -0.691 0.000 0.917 629 R CB 2.059 31.826 30.300 -0.888 0.000 1.202 629 R HN 0.464 nan 8.270 nan 0.000 0.469 630 V N -1.468 118.259 119.914 -0.312 0.000 3.113 630 V HA 0.663 4.774 4.120 -0.015 0.000 0.316 630 V C -0.489 175.537 176.094 -0.113 0.000 1.125 630 V CA -0.898 61.316 62.300 -0.144 0.000 1.026 630 V CB 2.064 33.819 31.823 -0.114 0.000 1.080 630 V HN 0.382 nan 8.190 nan 0.000 0.444 631 V N 1.909 121.757 119.914 -0.111 0.000 2.394 631 V HA 0.441 4.553 4.120 -0.015 0.000 0.282 631 V C 0.703 176.624 176.094 -0.288 0.000 1.031 631 V CA 0.411 62.527 62.300 -0.307 0.000 0.881 631 V CB 1.466 33.059 31.823 -0.383 0.000 0.982 631 V HN 1.133 nan 8.190 nan 0.000 0.451 632 V N 1.979 121.701 119.914 -0.320 0.000 3.078 632 V HA 0.757 4.868 4.120 -0.015 0.000 0.344 632 V C 0.396 176.383 176.094 -0.179 0.000 1.409 632 V CA 0.375 62.556 62.300 -0.199 0.000 1.146 632 V CB 0.236 31.978 31.823 -0.135 0.000 1.126 632 V HN 0.792 nan 8.190 nan 0.000 0.513 633 G N 1.058 109.692 108.800 -0.277 0.000 2.680 633 G HA2 0.577 4.528 3.960 -0.015 0.000 0.290 633 G HA3 0.577 4.528 3.960 -0.015 0.000 0.290 633 G C -1.025 173.872 174.900 -0.004 0.000 1.355 633 G CA -0.570 44.480 45.100 -0.083 0.000 0.903 633 G HN 0.633 nan 8.290 nan 0.000 0.474 634 N N 0.000 118.781 118.700 0.134 0.000 1.763 634 N HA 0.000 4.731 4.740 -0.015 0.000 0.220 634 N CA 0.000 53.155 53.050 0.175 0.000 0.885 634 N CB 0.000 38.542 38.487 0.092 0.000 1.341 634 N HN 0.000 nan 8.380 nan 0.000 0.667